Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_methanol.com Output=isavuconazole_2113413_APFD_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-121037.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= 121039. 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 3-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=methanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=3,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=3,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.2041 5.3191 7.7714 F -0.04644 7.40165 1.27888 F 3.01642 10.14598 4.86345 O 2.70199 5.90655 5.08713 H 1.74337 5.75939 5.06788 N 4.76251 6.21432 1.51164 N 4.76268 8.21786 2.56959 N 4.67776 7.20584 3.46216 N 1.89283 7.69903 8.79185 N -0.12244 9.18283 15.96934 C 4.81533 7.56981 1.42158 C 4.66477 6.02384 2.81038 C 4.42634 7.48083 4.84904 C 2.92748 7.30053 5.18577 C 2.07358 8.09293 4.13631 C 1.3309 7.38988 3.18405 C 0.66322 8.0892 2.18616 C 0.65608 9.49084 2.16142 C 1.43236 10.13181 3.09097 C 2.15651 9.48332 4.04586 C 2.57322 7.82466 6.51529 C 2.21554 7.09817 7.64194 C 1.7626 5.47781 9.40622 C 1.65073 6.81647 9.77794 C 1.27884 7.30201 11.1144 C 1.20834 6.44174 12.21871 C 0.84794 6.92139 13.46874 C 0.5532 8.28176 13.63408 C 0.62769 9.15165 12.53719 C 0.98859 8.66243 11.2913 C 0.18073 8.77983 14.92193 H 4.90297 8.0956 0.48058 H 4.58381 5.07654 3.32348 H 1.32629 6.30669 3.14588 H -0.00451 10.00805 1.46661 H 2.57773 8.90138 6.64518 H 1.58578 4.60171 10.01647 H 1.45026 5.38816 12.11182 H 0.79673 6.2532 14.32296 H 0.40057 10.20494 12.67144 H 1.05101 9.32578 10.43469 H 4.73592 8.50659 5.04235 H 5.00169 6.79391 5.47693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7838 estimate D2E/DX2 ! ! R2 R(1,23) 1.7008 estimate D2E/DX2 ! ! R3 R(2,17) 1.3414 estimate D2E/DX2 ! ! R4 R(3,20) 1.3591 estimate D2E/DX2 ! ! R5 R(4,5) 0.97 estimate D2E/DX2 ! ! R6 R(4,14) 1.4155 estimate D2E/DX2 ! ! R7 R(6,11) 1.3595 estimate D2E/DX2 ! ! R8 R(6,12) 1.3163 estimate D2E/DX2 ! ! R9 R(7,8) 1.3521 estimate D2E/DX2 ! ! R10 R(7,11) 1.3193 estimate D2E/DX2 ! ! R11 R(8,12) 1.3499 estimate D2E/DX2 ! ! R12 R(8,13) 1.4361 estimate D2E/DX2 ! ! R13 R(9,22) 1.337 estimate D2E/DX2 ! ! R14 R(9,24) 1.3453 estimate D2E/DX2 ! ! R15 R(10,31) 1.1625 estimate D2E/DX2 ! ! R16 R(11,32) 1.0815 estimate D2E/DX2 ! ! R17 R(12,33) 1.0804 estimate D2E/DX2 ! ! R18 R(13,14) 1.5468 estimate D2E/DX2 ! ! R19 R(13,42) 1.0888 estimate D2E/DX2 ! ! R20 R(13,43) 1.0941 estimate D2E/DX2 ! ! R21 R(14,15) 1.5679 estimate D2E/DX2 ! ! R22 R(14,21) 1.4724 estimate D2E/DX2 ! ! R23 R(15,16) 1.3974 estimate D2E/DX2 ! ! R24 R(15,20) 1.3958 estimate D2E/DX2 ! ! R25 R(16,17) 1.3895 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.4019 estimate D2E/DX2 ! ! R28 R(18,19) 1.3702 estimate D2E/DX2 ! ! R29 R(18,35) 1.0893 estimate D2E/DX2 ! ! R30 R(19,20) 1.3626 estimate D2E/DX2 ! ! R31 R(21,22) 1.3875 estimate D2E/DX2 ! ! R32 R(21,36) 1.0845 estimate D2E/DX2 ! ! R33 R(23,24) 1.3938 estimate D2E/DX2 ! ! R34 R(23,37) 1.0822 estimate D2E/DX2 ! ! R35 R(24,25) 1.4698 estimate D2E/DX2 ! ! R36 R(25,26) 1.4016 estimate D2E/DX2 ! ! R37 R(25,30) 1.4022 estimate D2E/DX2 ! ! R38 R(26,27) 1.3865 estimate D2E/DX2 ! ! R39 R(26,38) 1.0863 estimate D2E/DX2 ! ! R40 R(27,28) 1.4017 estimate D2E/DX2 ! ! R41 R(27,39) 1.0857 estimate D2E/DX2 ! ! R42 R(28,29) 1.4019 estimate D2E/DX2 ! ! R43 R(28,31) 1.4302 estimate D2E/DX2 ! ! R44 R(29,30) 1.3863 estimate D2E/DX2 ! ! R45 R(29,40) 1.0858 estimate D2E/DX2 ! ! R46 R(30,41) 1.0852 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7597 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.9505 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2707 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.0803 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.7105 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.3456 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.2208 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.2735 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.5021 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0603 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4357 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4257 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.9453 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.6291 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.9515 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5835 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.9945 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2863 estimate D2E/DX2 ! ! A19 A(14,13,43) 108.1466 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.8817 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.7135 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.3638 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.0337 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.8513 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.845 estimate D2E/DX2 ! ! A26 A(15,14,21) 107.0648 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.426 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.9605 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.2478 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.4451 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9428 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.4007 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.8153 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8563 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.2203 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.9268 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.2789 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6521 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.6316 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.9671 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.721 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.2033 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.5085 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.4233 estimate D2E/DX2 ! ! A45 A(22,21,36) 115.0654 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.598 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.6478 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.6894 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.5188 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5888 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.8796 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.8435 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.6902 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4578 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7619 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1825 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.0555 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7344 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4356 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8238 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.7836 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.5756 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6401 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.9153 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.9319 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.1525 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.8697 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6064 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.5238 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6397 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7865 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5737 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9068 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9624 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.2578 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.8389 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.2393 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.5574 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -165.9778 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.498 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3858 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2757 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7789 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.8229 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.1775 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.8664 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -171.9911 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.3671 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.1449 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.1234 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.8769 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 171.2271 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.7732 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 97.9292 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -22.7875 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.4532 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -71.2649 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 168.0183 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 48.3527 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.7015 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.526 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.9103 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.9094 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 69.3324 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.8535 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -168.5597 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.5628 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.2512 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -49.455 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -51.3844 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.5703 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 70.7235 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -6.0756 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -179.0801 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 108.8688 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.1356 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -128.8587 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 58.1368 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.7927 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.5649 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -110.1001 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 70.5423 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 130.1585 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.199 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -174.6954 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -0.0645 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.5702 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.0607 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 1.5365 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 177.8133 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -171.4802 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.7966 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.9727 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.7591 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.2062 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.5802 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.1564 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.0195 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.6689 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.1552 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.3655 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.2583 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.3389 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.8315 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.2899 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.8603 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.3396 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.5101 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.7058 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6383 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -177.9819 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.9507 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -170.4893 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 9.4086 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 10.6257 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -169.4763 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.6399 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 1.2776 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.462 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -178.6205 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.6574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.307 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.4418 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.5937 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.1502 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8355 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 178.9469 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.7384 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1874 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9815 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.5008 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.3303 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.2071 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.8574 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9622 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0267 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.1106 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9256 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8243 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.1395 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= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204095 5.319097 7.771397 2 9 0 -0.046436 7.401654 1.278884 3 9 0 3.016425 10.145982 4.863450 4 8 0 2.701989 5.906549 5.087127 5 1 0 1.743372 5.759394 5.067884 6 7 0 4.762514 6.214323 1.511641 7 7 0 4.762683 8.217856 2.569594 8 7 0 4.677759 7.205842 3.462163 9 7 0 1.892829 7.699031 8.791853 10 7 0 -0.122443 9.182826 15.969341 11 6 0 4.815334 7.569814 1.421583 12 6 0 4.664768 6.023843 2.810380 13 6 0 4.426338 7.480832 4.849040 14 6 0 2.927482 7.300530 5.185769 15 6 0 2.073583 8.092934 4.136315 16 6 0 1.330900 7.389882 3.184054 17 6 0 0.663216 8.089198 2.186158 18 6 0 0.656084 9.490836 2.161417 19 6 0 1.432357 10.131807 3.090970 20 6 0 2.156510 9.483318 4.045857 21 6 0 2.573223 7.824657 6.515292 22 6 0 2.215544 7.098167 7.641944 23 6 0 1.762598 5.477809 9.406216 24 6 0 1.650727 6.816469 9.777939 25 6 0 1.278841 7.302014 11.114399 26 6 0 1.208342 6.441743 12.218711 27 6 0 0.847937 6.921391 13.468737 28 6 0 0.553197 8.281761 13.634083 29 6 0 0.627690 9.151650 12.537187 30 6 0 0.988585 8.662425 11.291297 31 6 0 0.180727 8.779828 14.921929 32 1 0 4.902966 8.095604 0.480577 33 1 0 4.583806 5.076537 3.323475 34 1 0 1.326287 6.306691 3.145875 35 1 0 -0.004508 10.008052 1.466609 36 1 0 2.577725 8.901379 6.645183 37 1 0 1.585780 4.601706 10.016466 38 1 0 1.450258 5.388156 12.111822 39 1 0 0.796726 6.253202 14.322962 40 1 0 0.400566 10.204937 12.671442 41 1 0 1.051008 9.325781 10.434695 42 1 0 4.735923 8.506588 5.042348 43 1 0 5.001692 6.793906 5.476934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180157 0.000000 3 F 5.693404 5.455416 0.000000 4 O 2.792544 4.928681 4.256958 0.000000 5 H 2.777609 4.500772 4.572156 0.970037 0.000000 6 N 6.821399 4.958824 5.453567 4.138187 4.687115 7 N 6.481353 5.045765 3.468265 3.990811 4.626200 8 N 5.314915 5.207981 3.656236 2.869205 3.644335 9 N 2.608122 7.764914 4.762603 4.194368 4.201485 10 N 9.356680 14.798239 11.581061 11.710422 11.577690 11 C 7.225264 4.866770 4.660382 4.546305 5.100008 12 C 5.582407 5.141915 4.891233 3.008295 3.701461 13 C 4.260473 5.723460 3.015143 2.347005 3.195238 14 C 3.336890 4.911025 2.865030 1.415542 1.947078 15 C 4.574388 3.624536 2.373327 2.465607 2.534220 16 C 5.108262 2.350929 3.641079 2.775220 2.525359 17 C 6.422045 1.341443 4.115318 4.163673 3.859931 18 C 7.160420 2.374254 3.647110 5.058915 4.853185 19 C 6.757526 3.595027 2.377216 4.842459 4.808629 20 C 5.587723 4.103954 1.359057 3.764979 3.883662 21 C 2.826992 5.870393 2.883324 2.394864 2.654987 22 C 1.783810 6.759970 4.201264 2.860712 2.939565 23 C 1.700806 8.545602 6.633298 4.440811 4.347503 24 C 2.564089 8.686584 6.091222 4.892527 4.828106 25 C 3.995462 9.924900 7.083905 6.348282 6.257460 26 C 4.693662 11.053312 8.431513 7.305950 7.203207 27 C 6.071754 12.232051 9.441996 8.644004 8.527976 28 C 6.773030 12.401012 9.298753 9.127398 9.008808 29 C 6.315558 11.413427 8.098209 8.386703 8.279048 30 C 5.004498 10.144418 6.901470 7.001595 6.908557 31 C 8.197608 13.714359 10.539476 10.551579 10.424351 32 H 8.255238 5.061170 5.193521 5.554869 6.040223 33 H 5.050334 5.570068 5.525168 2.709359 3.402546 34 H 4.810545 2.563000 4.532856 2.412702 2.041473 35 H 8.161775 2.613486 4.547921 6.103737 5.837410 36 H 3.773685 6.158942 2.217221 3.378163 3.613321 37 H 2.436657 9.319291 7.703202 5.219858 5.084638 38 H 4.405942 11.119659 8.810714 7.154153 7.059801 39 H 6.765814 13.121655 10.467243 9.436675 9.316461 40 H 7.150845 11.740894 8.234739 9.016347 8.909550 41 H 4.947351 9.419953 5.964425 6.558458 6.480829 42 H 4.900812 6.185103 2.382497 3.301378 4.062399 43 H 3.907195 6.593677 3.943864 2.495593 3.442991 6 7 8 9 10 6 N 0.000000 7 N 2.265703 0.000000 8 N 2.189710 1.352059 0.000000 9 N 7.964982 6.871808 6.033628 0.000000 10 N 15.546701 14.295064 13.541784 7.601270 0.000000 11 C 1.359506 1.319341 2.077347 7.929604 15.447353 12 C 1.316267 2.209357 1.349856 6.802053 14.354610 13 C 3.585428 2.419133 1.436057 4.691700 12.134632 14 C 4.248106 3.324729 2.458303 3.772685 11.363560 15 C 4.201005 3.114720 2.832516 4.675667 12.084325 16 C 3.994356 3.583328 3.363433 5.644355 12.991937 17 C 4.557891 4.119370 4.304075 6.730482 13.848806 18 C 5.293441 4.318708 4.804894 6.978738 13.833284 19 C 5.378746 3.876353 4.385395 6.215344 13.006552 20 C 4.888746 3.251597 3.447360 5.077173 12.143039 21 C 5.694093 4.529556 3.759468 2.379380 9.924227 22 C 6.696928 5.785357 4.852285 1.336964 8.897052 23 C 8.477397 7.952847 6.842224 2.308296 7.768857 24 C 8.853106 7.975487 7.014525 1.345323 6.861285 25 C 10.272877 9.273059 8.373685 2.434918 5.391800 26 C 11.283847 10.435199 9.449753 3.713846 4.832365 27 C 12.601429 11.653213 10.718208 4.854870 3.508382 28 C 12.997933 11.838360 11.028942 5.057804 2.592651 29 C 12.136199 10.831576 10.126465 4.211675 3.513311 30 C 10.764637 9.513651 8.776501 2.827190 4.836248 31 C 14.401750 13.186748 12.410760 6.455792 1.162494 32 H 2.149893 2.097288 3.119655 8.848475 16.319884 33 H 2.146913 3.235463 2.135884 6.634907 14.104195 34 H 3.806167 3.974100 3.484376 5.842658 13.221658 35 H 6.092529 5.210325 5.810184 7.911426 14.526670 36 H 6.192481 4.674577 4.173321 2.554000 9.711336 37 H 9.220858 8.867083 7.700698 3.344754 7.703337 38 H 11.136311 10.489684 9.409429 4.069178 5.635012 39 H 13.411150 12.559074 11.572679 5.821085 3.483982 40 H 12.629044 11.181408 10.587718 4.853620 3.492046 41 H 10.152701 8.767203 8.140250 2.460469 5.659481 42 H 4.209641 2.489698 2.047513 4.774319 11.977487 43 H 4.014557 3.246134 2.081808 4.633893 11.918654 11 12 13 14 15 11 C 0.000000 12 C 2.083616 0.000000 13 C 3.450608 2.517102 0.000000 14 C 4.219668 3.207891 1.546759 0.000000 15 C 3.893664 3.571202 2.533397 1.567929 0.000000 16 C 3.908959 3.622205 3.515990 2.562015 1.397377 17 C 4.253753 4.546181 4.649961 3.840126 2.406712 18 C 4.640802 5.339545 5.047598 4.370743 2.804221 19 C 4.560175 5.234747 4.368341 3.826188 2.379269 20 C 4.197339 4.448115 3.131641 2.580380 1.395789 21 C 5.571165 4.619942 2.515680 1.472359 2.445638 22 C 6.758273 5.522398 3.582507 2.565268 3.646800 23 C 8.800571 7.226742 5.645836 4.742514 5.891303 24 C 8.967215 7.632796 5.695563 4.790871 5.799663 25 C 10.321297 9.058419 7.013803 6.153590 7.067590 26 C 11.439445 10.031860 8.108468 7.290763 8.294589 27 C 12.700182 11.356688 9.349711 8.548439 9.485190 28 C 12.954452 11.796430 9.634298 8.830292 9.620542 29 C 11.983122 10.985989 8.736645 7.922060 8.589886 30 C 10.641854 9.612616 7.397093 6.549164 7.259153 31 C 14.324910 13.205745 11.007983 10.223786 10.971973 32 H 1.081493 3.126806 4.437182 5.164640 4.622752 33 H 3.144396 1.080375 2.851803 3.340313 4.007565 34 H 4.091713 3.367197 3.726888 2.777176 2.174876 35 H 5.401658 6.283453 6.120464 5.455217 3.887605 36 H 5.836605 5.228927 2.943035 2.194296 2.683684 37 H 9.649440 7.964315 6.562044 5.693808 6.855859 38 H 11.417731 9.861744 8.123075 7.335501 8.444707 39 H 13.576754 12.147177 10.219411 9.440620 10.429897 40 H 12.369049 11.528465 9.209645 8.417612 8.950304 41 H 9.924201 9.060477 6.782052 5.930769 6.498859 42 H 3.740828 3.339276 1.088754 2.178441 2.842545 43 H 4.133114 2.795894 1.094144 2.154946 3.472543 16 17 18 19 20 16 C 0.000000 17 C 1.389475 0.000000 18 C 2.432112 1.401874 0.000000 19 C 2.745380 2.362734 1.370223 0.000000 20 C 2.409732 2.762603 2.408827 1.362624 0.000000 21 C 3.581835 4.739147 5.040615 4.283748 3.003817 22 C 4.554171 5.758252 6.180045 5.525189 4.315585 23 C 6.523625 7.756109 8.355589 7.851821 6.703187 24 C 6.626493 7.760809 8.133447 7.466907 6.342292 25 C 7.931003 8.983994 9.237676 8.509213 7.449341 26 C 9.085099 10.181522 10.523836 9.847965 8.771872 27 C 10.306670 11.344359 11.597170 10.878712 9.852233 28 C 10.516814 11.450073 11.536660 10.740243 9.795327 29 C 9.543554 10.405473 10.381351 9.530961 8.634233 30 C 8.213643 9.128965 9.173414 8.342744 7.384735 31 C 11.875713 12.763606 12.789142 11.973555 11.076442 32 H 4.535029 4.569959 4.775762 4.796395 4.709564 33 H 3.994046 5.073524 6.021911 5.961665 5.082649 34 H 1.083873 2.130270 3.399575 3.826980 3.404438 35 H 3.404078 2.155367 1.089336 2.172198 3.405564 36 H 3.977262 4.920151 4.913687 3.931698 2.696770 37 H 7.383816 8.621337 9.298910 8.863862 7.733307 38 H 9.150202 10.316679 10.792278 10.192071 9.073529 39 H 11.209489 12.275615 12.585914 11.899800 10.858248 40 H 9.939848 10.699837 10.537355 9.636150 8.832032 41 H 7.509849 8.349724 8.284343 7.397662 6.485692 42 H 4.036641 4.991891 5.090540 4.166865 2.932638 43 H 4.368890 5.597264 6.095112 5.438250 4.168450 21 22 23 24 25 21 C 0.000000 22 C 1.387468 0.000000 23 C 3.810807 2.437904 0.000000 24 C 3.537274 2.227296 1.393809 0.000000 25 C 4.806284 3.602348 2.545512 1.469755 0.000000 26 C 6.025308 4.732034 3.024318 2.508683 1.401621 27 C 7.221004 5.987747 4.407336 3.778554 2.423522 28 C 7.413949 6.330089 5.215329 4.268665 2.799155 29 C 6.466006 5.540891 4.958639 3.756744 2.422700 30 C 5.101290 4.155732 3.780794 2.477143 1.402234 31 C 8.792493 7.743813 6.620327 5.698799 4.229311 32 H 6.474481 7.713773 9.817423 9.932481 11.262426 33 H 4.667152 5.323986 6.717140 7.300029 8.750659 34 H 3.900262 4.651005 6.330030 6.659535 8.030585 35 H 6.074628 7.178497 9.310377 9.055618 10.101954 36 H 1.084538 2.091956 4.473094 3.875608 4.921276 37 H 4.860111 3.502467 1.082232 2.228517 2.931097 38 H 6.206346 4.846608 2.725050 2.743588 2.164969 39 H 8.159971 6.882079 5.070358 4.658736 3.409885 40 H 6.948694 6.184013 5.904453 4.627848 3.409210 41 H 4.464553 3.757375 4.046111 2.662262 2.146984 42 H 2.704046 3.885082 6.087488 5.899217 7.090290 43 H 2.835154 3.541534 5.259572 5.452350 6.774866 26 27 28 29 30 26 C 0.000000 27 C 1.386549 0.000000 28 C 2.412086 1.401719 0.000000 29 C 2.789656 2.427004 1.401940 0.000000 30 C 2.416572 2.791456 2.413113 1.386300 0.000000 31 C 3.718874 2.451678 1.430158 2.454592 3.721278 32 H 12.416493 13.657025 13.855319 12.835695 11.511530 33 H 9.611596 10.967522 11.525099 10.823580 9.448301 34 H 9.074608 10.352205 10.700518 9.837610 8.485955 35 H 11.392860 12.421965 12.301973 11.121636 9.966014 36 H 6.244136 7.312551 7.302559 6.211359 4.916181 37 H 2.894491 4.224160 5.262717 5.289042 4.297822 38 H 1.086275 2.134202 3.390420 3.875750 3.406940 39 H 2.152405 1.085725 2.156134 3.408602 3.877133 40 H 3.875448 3.408445 2.156057 1.085828 2.151723 41 H 3.394870 3.876563 3.402040 2.151742 1.085221 42 H 8.258789 9.414527 9.558434 8.571248 7.288086 43 H 7.743712 9.007710 9.409671 8.633541 7.307750 31 32 33 34 35 31 C 0.000000 32 H 15.209219 0.000000 33 H 12.947031 4.159170 0.000000 34 H 12.087355 4.805898 3.486582 0.000000 35 H 13.512531 5.358453 6.987161 4.276801 0.000000 36 H 8.617708 6.637649 5.448626 4.532511 5.891543 37 H 6.595032 10.683830 7.349133 7.083737 10.240002 38 H 4.583868 12.431304 9.335485 9.013727 11.695313 39 H 2.668718 14.555661 11.692529 11.189753 13.417402 40 H 2.672818 13.165792 11.453579 10.333911 11.213881 41 H 4.603338 10.744086 9.005897 7.894148 9.055726 42 H 10.882582 4.583292 3.839650 4.479037 6.124703 43 H 10.788583 5.164082 2.785924 4.379477 7.174641 36 37 38 39 40 36 H 0.000000 37 H 5.553079 0.000000 38 H 6.595306 2.242183 0.000000 39 H 8.314631 4.679311 2.462630 0.000000 40 H 6.538737 6.312672 4.961492 4.301241 0.000000 41 H 4.107479 4.772607 4.298493 4.962260 2.489785 42 H 2.717123 7.064938 8.396289 10.330770 8.937717 43 H 3.417874 6.089462 7.655753 9.809501 9.196001 41 42 43 41 H 0.000000 42 H 6.582331 0.000000 43 H 6.826250 1.786835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3436233 0.0578090 0.0549612 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.7824838023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.7373712368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3277 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3283 234. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.58948242 A.U. after 18 cycles NFock= 18 Conv=0.65D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03636 -24.75985 -24.75969 -19.23461 -14.46742 Alpha occ. eigenvalues -- -14.40410 -14.39992 -14.38322 -14.36846 -10.32405 Alpha occ. eigenvalues -- -10.31214 -10.30281 -10.29609 -10.28935 -10.28608 Alpha occ. eigenvalues -- -10.28069 -10.27533 -10.27451 -10.27148 -10.26849 Alpha occ. eigenvalues -- -10.26050 -10.25801 -10.25437 -10.24796 -10.24716 Alpha occ. eigenvalues -- -10.24324 -10.23877 -10.22988 -10.22477 -10.20363 Alpha occ. eigenvalues -- -8.05129 -5.99761 -5.99392 -5.99173 -1.24818 Alpha occ. eigenvalues -- -1.24323 -1.11279 -1.09182 -1.01879 -0.93836 Alpha occ. eigenvalues -- -0.93603 -0.90649 -0.89205 -0.87166 -0.85354 Alpha occ. eigenvalues -- -0.85004 -0.82512 -0.79189 -0.79019 -0.76673 Alpha occ. eigenvalues -- -0.76028 -0.73671 -0.68741 -0.67497 -0.65121 Alpha occ. eigenvalues -- -0.64847 -0.63437 -0.62762 -0.61681 -0.60784 Alpha occ. eigenvalues -- -0.59069 -0.58045 -0.56610 -0.55759 -0.55175 Alpha occ. eigenvalues -- -0.54087 -0.53097 -0.51683 -0.51263 -0.50598 Alpha occ. eigenvalues -- -0.49066 -0.48447 -0.47933 -0.47305 -0.47007 Alpha occ. eigenvalues -- -0.46234 -0.45604 -0.45243 -0.44728 -0.44646 Alpha occ. eigenvalues -- -0.43918 -0.43723 -0.42834 -0.42530 -0.42224 Alpha occ. eigenvalues -- -0.41829 -0.39905 -0.39719 -0.38722 -0.38282 Alpha occ. eigenvalues -- -0.38022 -0.37586 -0.37216 -0.36178 -0.35177 Alpha occ. eigenvalues -- -0.34642 -0.33326 -0.32870 -0.32215 -0.31576 Alpha occ. eigenvalues -- -0.30604 -0.29693 -0.28748 -0.28036 -0.27027 Alpha occ. eigenvalues -- -0.26461 -0.24525 -0.19203 Alpha virt. eigenvalues -- -0.15526 -0.07449 -0.02647 -0.01791 -0.00252 Alpha virt. eigenvalues -- 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eigenvalues -- 0.58684 0.59130 0.59418 0.59748 0.60274 Alpha virt. eigenvalues -- 0.60889 0.61255 0.62156 0.62425 0.62773 Alpha virt. eigenvalues -- 0.63894 0.64294 0.65177 0.65454 0.66241 Alpha virt. eigenvalues -- 0.66488 0.66799 0.66953 0.67462 0.68217 Alpha virt. eigenvalues -- 0.70496 0.70562 0.71273 0.71309 0.72391 Alpha virt. eigenvalues -- 0.72692 0.72876 0.73886 0.75234 0.75925 Alpha virt. eigenvalues -- 0.76626 0.77190 0.77493 0.77875 0.78696 Alpha virt. eigenvalues -- 0.78776 0.79218 0.79990 0.80039 0.80886 Alpha virt. eigenvalues -- 0.82272 0.82525 0.82941 0.83674 0.83871 Alpha virt. eigenvalues -- 0.84088 0.84719 0.85951 0.86232 0.86618 Alpha virt. eigenvalues -- 0.86905 0.87776 0.88295 0.88570 0.89117 Alpha virt. eigenvalues -- 0.89745 0.90142 0.90862 0.91337 0.92733 Alpha virt. eigenvalues -- 0.92847 0.93776 0.94497 0.95267 0.96363 Alpha virt. eigenvalues -- 0.97470 0.98807 0.99060 1.00337 1.01505 Alpha virt. eigenvalues -- 1.01965 1.03003 1.04545 1.05262 1.06417 Alpha 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0.000146 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017598 4 O 0.000000 0.000000 0.004602 0.008788 -0.000000 0.002656 5 H 0.000000 0.000000 -0.000166 0.000128 -0.000000 -0.000026 6 N 0.000000 -0.041284 -0.029790 0.000110 0.000000 -0.000000 7 N 0.000000 -0.047887 0.003045 -0.000078 -0.000002 -0.000011 8 N 0.000000 0.005469 -0.040924 0.000038 -0.000000 0.000041 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000975 10 N 0.890578 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404248 0.005519 -0.000046 0.000001 -0.000000 12 C 0.000000 0.006004 0.391038 0.001299 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.001980 -0.000780 0.000001 -0.001305 14 C 0.000000 0.000001 -0.000385 -0.009158 0.000012 -0.023973 15 C -0.000000 -0.000000 0.000126 -0.042708 0.000477 -0.008456 16 C -0.000000 0.000006 0.000063 0.361109 0.005130 -0.000227 17 C 0.000000 0.000011 -0.000000 -0.017655 -0.043868 0.000007 18 C -0.000000 0.000011 0.000000 0.005944 0.367350 -0.000015 19 C 0.000000 0.000003 0.000000 0.000062 -0.031347 0.000188 20 C 0.000000 0.000002 -0.000008 0.003340 0.002768 0.000325 21 C -0.000000 -0.000000 0.000039 0.000573 0.000002 0.350447 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027036 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000046 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000435 25 C 0.001078 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005090 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041094 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246216 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041118 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004686 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.658638 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508408 -0.000107 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.471591 0.000117 0.000000 -0.000001 34 H -0.000000 -0.000000 0.000117 0.527076 -0.000129 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000129 0.544994 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.472046 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000193 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005242 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005406 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000019 -0.000090 -0.000003 -0.000000 0.000450 43 H 0.000000 0.000005 0.000988 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.026015 -0.000003 -0.000000 -0.000000 0.000091 -0.000018 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 0.011130 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002865 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000202 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000187 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004222 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030301 9 N 0.003737 0.000018 0.000001 -0.000004 0.015593 0.000002 10 N 0.000000 -0.000000 0.000537 0.000515 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000060 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003974 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376412 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030503 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005999 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000068 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000073 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001162 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000035 -0.000835 22 C 0.002392 -0.000002 -0.000000 0.000000 -0.000312 0.000165 23 C 0.361503 0.004378 0.000004 0.000001 0.000573 0.000000 24 C -0.007185 -0.009889 -0.000163 -0.000157 -0.011211 0.000000 25 C -0.004509 -0.035048 0.002553 0.002744 -0.039387 0.000000 26 C 0.002358 0.374047 -0.026641 0.000461 0.004314 0.000000 27 C 0.000067 -0.029248 0.379979 0.003815 0.000430 -0.000000 28 C 0.000001 0.003254 -0.038793 -0.039613 0.003368 0.000000 29 C 0.000001 0.000498 0.003729 0.380575 -0.031966 -0.000000 30 C -0.000165 0.004223 0.000529 -0.027075 0.377809 -0.000000 31 C 0.000000 -0.000193 -0.005242 -0.005406 -0.000172 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000077 0.000450 37 H 0.436396 0.002238 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002238 0.522289 -0.004012 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004012 0.508114 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.510061 -0.003950 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003950 0.510575 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488057 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016465 43 1 S 0.000936 2 F -0.000000 3 F 0.000128 4 O -0.001449 5 H -0.000267 6 N 0.000075 7 N 0.002644 8 N -0.035208 9 N -0.000018 10 N 0.000000 11 C -0.000249 12 C -0.000704 13 C 0.386203 14 C -0.039041 15 C 0.005837 16 C 0.000037 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000017 21 C -0.002224 22 C 0.001025 23 C -0.000001 24 C -0.000001 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 0.000005 33 H 0.000988 34 H -0.000011 35 H -0.000000 36 H 0.000060 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016465 43 H 0.497283 Mulliken charges: 1 1 S 0.415130 2 F -0.299076 3 F -0.307868 4 O -0.565064 5 H 0.358001 6 N -0.517906 7 N -0.284863 8 N -0.297178 9 N -0.501219 10 N -0.533457 11 C 0.186199 12 C 0.283768 13 C -0.075025 14 C 0.146433 15 C -0.023097 16 C -0.225319 17 C 0.342922 18 C -0.227253 19 C -0.186551 20 C 0.318738 21 C -0.077380 22 C 0.051728 23 C -0.355354 24 C 0.288806 25 C 0.054128 26 C -0.152336 27 C -0.115546 28 C 0.045898 29 C -0.110583 30 C -0.135445 31 C 0.286941 32 H 0.165266 33 H 0.192335 34 H 0.162844 35 H 0.154473 36 H 0.211592 37 H 0.229266 38 H 0.167562 39 H 0.179520 40 H 0.178144 41 H 0.174324 42 H 0.196099 43 H 0.200402 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.415130 2 F -0.299076 3 F -0.307868 4 O -0.207063 6 N -0.517906 7 N -0.284863 8 N -0.297178 9 N -0.501219 10 N -0.533457 11 C 0.351464 12 C 0.476103 13 C 0.321477 14 C 0.146433 15 C -0.023097 16 C -0.062476 17 C 0.342922 18 C -0.072780 19 C -0.186551 20 C 0.318738 21 C 0.134212 22 C 0.051728 23 C -0.126088 24 C 0.288806 25 C 0.054128 26 C 0.015226 27 C 0.063974 28 C 0.045898 29 C 0.067562 30 C 0.038878 31 C 0.286941 Electronic spatial extent (au): = 101931.4882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4666 Y= -9.3951 Z= 5.9272 Tot= 11.1183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.3218 YY= -315.0887 ZZ= -188.6670 XY= -10.3647 XZ= 39.5221 YZ= -41.2091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.7040 YY= -87.0629 ZZ= 39.3589 XY= -10.3647 XZ= 39.5221 YZ= -41.2091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1133.2432 YYY= -5629.7304 ZZZ= -5247.4386 XYY= -563.3685 XXY= -1393.9949 XXZ= -1146.6552 XZZ= 81.2439 YZZ= -2384.6534 YYZ= -2085.9607 XYZ= 190.9139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7361.6395 YYYY= -80548.9441 ZZZZ= -111861.3663 XXXY= -8329.7212 XXXZ= -5410.0998 YYYX= -10664.2300 YYYZ= -38340.8187 ZZZX= -645.3881 ZZZY= -52786.6674 XXYY= -12400.8695 XXZZ= -12438.1178 YYZZ= -36494.9201 XXYZ= -9006.0624 YYXZ= -1105.5439 ZZXY= -10.0396 N-N= 2.817737371237D+03 E-N=-9.740593022813D+03 KE= 1.741047305147D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001550483 0.001640564 0.004947357 2 9 -0.001810397 -0.003111266 -0.003398274 3 9 0.002924873 0.003138190 0.002797712 4 8 -0.002618858 0.002233541 -0.000042444 5 1 0.002713006 -0.001012914 -0.000234138 6 7 0.000146493 0.001562029 -0.002351698 7 7 0.000420059 -0.001995095 -0.000664503 8 7 -0.001055380 -0.001824124 -0.001894095 9 7 -0.000499111 0.000359072 0.002802243 10 7 -0.000305221 0.000456916 0.001061949 11 6 0.000433497 0.001862982 -0.003178530 12 6 -0.000502850 0.000041213 0.005924794 13 6 0.001377041 0.000553400 0.003850039 14 6 -0.002218736 -0.005072394 -0.001663855 15 6 0.002768950 0.000729241 0.003049871 16 6 0.000766646 -0.001439881 -0.001676211 17 6 0.000800585 0.003888548 0.003601402 18 6 -0.001327471 -0.006762618 0.000074342 19 6 0.003322556 0.014941930 0.002647869 20 6 -0.007019602 -0.009622100 -0.007190090 21 6 0.000190353 0.000204446 0.002013674 22 6 0.000522760 -0.003441338 -0.002010908 23 6 0.001959985 -0.003763119 -0.006518525 24 6 0.000015020 0.006100658 -0.000884230 25 6 -0.000369975 0.000336508 0.000748381 26 6 0.000608011 -0.001981389 -0.000412150 27 6 -0.000170243 -0.000766206 0.001673461 28 6 0.000380624 -0.000710728 -0.001153026 29 6 -0.000403768 0.002344840 0.000078607 30 6 0.000017851 0.000434518 -0.000234910 31 6 0.000478943 -0.000590377 -0.001758626 32 1 0.000106090 0.000082111 -0.000098697 33 1 0.000066112 0.000624151 0.000333264 34 1 -0.000462723 0.000125402 0.001104543 35 1 0.000189587 0.000032952 -0.000651578 36 1 0.000290055 0.000043600 0.000195358 37 1 0.000391652 -0.000159727 -0.000391615 38 1 -0.000417029 0.000648776 0.000470033 39 1 0.000189333 -0.000212137 -0.000787983 40 1 0.000164460 -0.000318961 -0.000572974 41 1 -0.000362385 0.000290387 0.000757267 42 1 0.000217578 -0.000692794 0.000327266 43 1 -0.000367887 0.000801192 -0.000690373 ------------------------------------------------------------------- Cartesian Forces: Max 0.014941930 RMS 0.002657604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008804998 RMS 0.001409005 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01132 0.01166 0.01215 Eigenvalues --- 0.01388 0.01486 0.01506 0.01570 0.01690 Eigenvalues --- 0.01690 0.01787 0.01789 0.01831 0.01930 Eigenvalues --- 0.02031 0.02064 0.02065 0.02125 0.02130 Eigenvalues --- 0.02133 0.02153 0.02167 0.02167 0.02180 Eigenvalues --- 0.02197 0.02197 0.02200 0.02247 0.02250 Eigenvalues --- 0.02255 0.02313 0.02321 0.02454 0.02461 Eigenvalues --- 0.02515 0.02550 0.04490 0.05531 0.05753 Eigenvalues --- 0.06913 0.07538 0.09237 0.12665 0.15933 Eigenvalues --- 0.15967 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16888 0.17742 0.22000 0.22000 0.22034 Eigenvalues --- 0.22968 0.23128 0.23305 0.23471 0.23658 Eigenvalues --- 0.23908 0.24000 0.24644 0.24808 0.24946 Eigenvalues --- 0.24962 0.24967 0.24976 0.24993 0.24997 Eigenvalues --- 0.25000 0.25000 0.26181 0.27180 0.27928 Eigenvalues --- 0.34338 0.34890 0.34903 0.34957 0.35247 Eigenvalues --- 0.35299 0.35311 0.35371 0.35452 0.35459 Eigenvalues --- 0.35530 0.35726 0.35770 0.35815 0.35949 Eigenvalues --- 0.40131 0.40967 0.41565 0.42282 0.42343 Eigenvalues --- 0.43139 0.43993 0.44583 0.45295 0.45327 Eigenvalues --- 0.45819 0.46524 0.46701 0.46726 0.47762 Eigenvalues --- 0.47947 0.49834 0.51570 0.51685 0.53139 Eigenvalues --- 0.53369 0.53890 0.54000 0.55943 0.56883 Eigenvalues --- 0.58602 0.62132 1.26176 RFO step: Lambda=-1.66849349D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03702457 RMS(Int)= 0.00037334 Iteration 2 RMS(Cart)= 0.00067874 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00180 0.00000 -0.00657 -0.00657 3.36434 R2 3.21406 -0.00575 0.00000 -0.01612 -0.01613 3.19793 R3 2.53496 0.00485 0.00000 0.00850 0.00850 2.54346 R4 2.56825 0.00506 0.00000 0.00950 0.00950 2.57775 R5 1.83310 -0.00252 0.00000 -0.00471 -0.00471 1.82839 R6 2.67499 -0.00120 0.00000 -0.00277 -0.00277 2.67222 R7 2.56909 0.00019 0.00000 0.00080 0.00080 2.56989 R8 2.48738 0.00441 0.00000 0.00716 0.00715 2.49454 R9 2.55502 0.00134 0.00000 0.00205 0.00205 2.55708 R10 2.49319 0.00033 0.00000 0.00061 0.00061 2.49380 R11 2.55086 -0.00300 0.00000 -0.00573 -0.00573 2.54513 R12 2.71375 0.00173 0.00000 0.00429 0.00429 2.71804 R13 2.52650 0.00141 0.00000 0.00251 0.00252 2.52901 R14 2.54229 -0.00315 0.00000 -0.00552 -0.00551 2.53678 R15 2.19679 0.00119 0.00000 0.00095 0.00095 2.19774 R16 2.04373 0.00013 0.00000 0.00037 0.00037 2.04410 R17 2.04161 -0.00039 0.00000 -0.00109 -0.00109 2.04052 R18 2.92295 0.00060 0.00000 0.00212 0.00212 2.92508 R19 2.05745 -0.00053 0.00000 -0.00152 -0.00152 2.05593 R20 2.06763 -0.00109 0.00000 -0.00317 -0.00317 2.06447 R21 2.96296 0.00064 0.00000 0.00245 0.00245 2.96540 R22 2.78235 0.00008 0.00000 0.00022 0.00022 2.78257 R23 2.64066 -0.00073 0.00000 -0.00192 -0.00195 2.63871 R24 2.63766 0.00117 0.00000 0.00259 0.00259 2.64025 R25 2.62573 -0.00028 0.00000 -0.00098 -0.00100 2.62472 R26 2.04822 -0.00016 0.00000 -0.00045 -0.00045 2.04777 R27 2.64916 0.00058 0.00000 0.00121 0.00121 2.65037 R28 2.58935 0.00582 0.00000 0.01171 0.01174 2.60108 R29 2.05855 0.00032 0.00000 0.00090 0.00090 2.05945 R30 2.57499 0.00235 0.00000 0.00483 0.00486 2.57984 R31 2.62193 -0.00229 0.00000 -0.00478 -0.00478 2.61715 R32 2.04948 0.00007 0.00000 0.00019 0.00019 2.04967 R33 2.63392 0.00431 0.00000 0.00918 0.00917 2.64309 R34 2.04512 -0.00016 0.00000 -0.00043 -0.00043 2.04469 R35 2.77743 -0.00009 0.00000 -0.00025 -0.00025 2.77718 R36 2.64868 0.00056 0.00000 0.00124 0.00123 2.64991 R37 2.64984 0.00094 0.00000 0.00204 0.00204 2.65188 R38 2.62020 -0.00044 0.00000 -0.00089 -0.00089 2.61931 R39 2.05276 -0.00077 0.00000 -0.00217 -0.00217 2.05059 R40 2.64887 0.00070 0.00000 0.00156 0.00156 2.65043 R41 2.05172 -0.00050 0.00000 -0.00141 -0.00141 2.05032 R42 2.64928 0.00063 0.00000 0.00139 0.00139 2.65068 R43 2.70261 -0.00072 0.00000 -0.00175 -0.00175 2.70086 R44 2.61973 -0.00089 0.00000 -0.00187 -0.00187 2.61786 R45 2.05192 -0.00041 0.00000 -0.00117 -0.00117 2.05075 R46 2.05077 -0.00044 0.00000 -0.00124 -0.00124 2.04953 A1 1.54915 -0.00027 0.00000 -0.00164 -0.00167 1.54748 A2 1.88409 0.00262 0.00000 0.01620 0.01620 1.90029 A3 1.78496 0.00105 0.00000 0.00620 0.00619 1.79115 A4 1.78164 0.00219 0.00000 0.00790 0.00791 1.78955 A5 1.91481 -0.00022 0.00000 -0.00147 -0.00148 1.91333 A6 2.10043 0.00199 0.00000 0.00919 0.00917 2.10959 A7 2.25533 -0.00174 0.00000 -0.00580 -0.00583 2.24950 A8 1.95954 -0.00168 0.00000 -0.00626 -0.00626 1.95328 A9 2.01589 -0.00246 0.00000 -0.00998 -0.00998 2.00591 A10 2.14781 0.00126 0.00000 0.00513 0.00513 2.15294 A11 2.11945 0.00121 0.00000 0.00484 0.00484 2.12429 A12 1.92729 -0.00056 0.00000 -0.00260 -0.00260 1.92469 A13 2.21561 0.00088 0.00000 0.00502 0.00501 2.22063 A14 2.14028 -0.00032 0.00000 -0.00242 -0.00242 2.13786 A15 1.93647 -0.00093 0.00000 -0.00382 -0.00383 1.93264 A16 1.87769 0.00050 0.00000 0.00626 0.00626 1.88394 A17 1.91977 0.00005 0.00000 -0.00387 -0.00389 1.91587 A18 1.92486 0.00059 0.00000 0.00658 0.00657 1.93143 A19 1.88751 0.00015 0.00000 -0.00224 -0.00226 1.88525 A20 1.91780 -0.00036 0.00000 -0.00294 -0.00293 1.91487 A21 1.82760 -0.00029 0.00000 -0.00198 -0.00198 1.82562 A22 1.94367 -0.00004 0.00000 0.00535 0.00533 1.94900 A23 1.95536 0.00101 0.00000 0.00723 0.00720 1.96255 A24 1.89981 0.00100 0.00000 0.00410 0.00408 1.90389 A25 1.96952 -0.00155 0.00000 -0.01370 -0.01369 1.95583 A26 1.86863 -0.00013 0.00000 -0.00090 -0.00092 1.86771 A27 2.08438 -0.00145 0.00000 -0.00499 -0.00500 2.07938 A28 2.11116 0.00253 0.00000 0.01085 0.01084 2.12200 A29 2.08127 -0.00107 0.00000 -0.00486 -0.00488 2.07639 A30 2.08471 -0.00078 0.00000 -0.00529 -0.00538 2.07933 A31 2.12830 -0.00023 0.00000 -0.00054 -0.00059 2.12771 A32 2.06648 0.00105 0.00000 0.00748 0.00743 2.07392 A33 2.07372 -0.00149 0.00000 -0.00486 -0.00493 2.06879 A34 2.09189 0.00026 0.00000 0.00207 0.00200 2.09389 A35 2.11569 0.00125 0.00000 0.00402 0.00395 2.11965 A36 2.04076 0.00325 0.00000 0.01507 0.01506 2.05582 A37 2.08181 -0.00176 0.00000 -0.00778 -0.00788 2.07393 A38 2.15814 -0.00145 0.00000 -0.00588 -0.00597 2.15216 A39 2.15778 -0.00880 0.00000 -0.03363 -0.03351 2.12427 A40 2.07637 -0.00211 0.00000 -0.00848 -0.00851 2.06786 A41 2.12443 -0.00404 0.00000 -0.01618 -0.01622 2.10821 A42 2.08049 0.00617 0.00000 0.02509 0.02513 2.10562 A43 2.22544 0.00008 0.00000 0.00040 0.00037 2.22581 A44 2.04942 0.00006 0.00000 0.00049 0.00047 2.04989 A45 2.00827 -0.00014 0.00000 -0.00077 -0.00080 2.00747 A46 1.96521 0.00151 0.00000 0.00595 0.00593 1.97114 A47 2.19297 0.00014 0.00000 0.00041 0.00039 2.19336 A48 2.12388 -0.00166 0.00000 -0.00681 -0.00682 2.11706 A49 1.94637 0.00090 0.00000 0.00375 0.00372 1.95009 A50 2.10467 -0.00095 0.00000 -0.00498 -0.00497 2.09971 A51 2.23192 0.00004 0.00000 0.00116 0.00117 2.23309 A52 2.00440 -0.00047 0.00000 -0.00172 -0.00174 2.00266 A53 2.08899 0.00097 0.00000 0.00385 0.00385 2.09284 A54 2.18965 -0.00050 0.00000 -0.00202 -0.00202 2.18763 A55 2.12515 -0.00122 0.00000 -0.00493 -0.00493 2.12021 A56 2.08013 0.00023 0.00000 0.00085 0.00085 2.08097 A57 2.07791 0.00099 0.00000 0.00409 0.00409 2.08200 A58 2.10721 -0.00065 0.00000 -0.00266 -0.00267 2.10455 A59 2.10200 0.00078 0.00000 0.00416 0.00416 2.10616 A60 2.07387 -0.00013 0.00000 -0.00146 -0.00146 2.07240 A61 2.09062 -0.00067 0.00000 -0.00270 -0.00270 2.08792 A62 2.10444 -0.00035 0.00000 -0.00292 -0.00292 2.10152 A63 2.08811 0.00103 0.00000 0.00562 0.00562 2.09374 A64 2.09292 0.00154 0.00000 0.00636 0.00637 2.09928 A65 2.09321 -0.00055 0.00000 -0.00229 -0.00229 2.09091 A66 2.09706 -0.00099 0.00000 -0.00407 -0.00407 2.09299 A67 2.09212 -0.00108 0.00000 -0.00469 -0.00469 2.08743 A68 2.08753 0.00109 0.00000 0.00573 0.00573 2.09326 A69 2.10354 -0.00001 0.00000 -0.00104 -0.00105 2.10249 A70 2.10556 -0.00011 0.00000 -0.00038 -0.00038 2.10518 A71 2.07322 0.00084 0.00000 0.00500 0.00500 2.07822 A72 2.10441 -0.00072 0.00000 -0.00462 -0.00462 2.09979 A73 3.13997 0.00010 0.00000 0.00530 0.00530 3.14526 A74 3.14094 0.00002 0.00000 0.00097 0.00097 3.14191 D1 -0.00450 -0.00013 0.00000 -0.00945 -0.00945 -0.01395 D2 3.08642 -0.00038 0.00000 -0.01963 -0.01968 3.06674 D3 -0.00418 0.00020 0.00000 0.01227 0.01224 0.00806 D4 3.11641 0.00019 0.00000 0.00915 0.00913 3.12554 D5 -2.89686 -0.00072 0.00000 -0.00010 -0.00010 -2.89696 D6 -0.84645 0.00028 0.00000 0.00629 0.00626 -0.84019 D7 1.24592 0.00078 0.00000 0.01378 0.01380 1.25972 D8 0.00481 -0.00012 0.00000 -0.00303 -0.00301 0.00180 D9 3.13773 -0.00010 0.00000 -0.00400 -0.00400 3.13373 D10 -0.01436 0.00008 0.00000 0.00304 0.00304 -0.01132 D11 3.12724 0.00019 0.00000 0.00608 0.00608 3.13332 D12 -0.01512 -0.00005 0.00000 0.00031 0.00032 -0.01480 D13 -3.00181 -0.00004 0.00000 -0.01071 -0.01077 -3.01258 D14 0.00641 0.00008 0.00000 0.00169 0.00167 0.00808 D15 -3.12667 0.00007 0.00000 0.00263 0.00264 -3.12403 D16 0.01961 -0.00006 0.00000 -0.00237 -0.00236 0.01724 D17 -3.12199 -0.00017 0.00000 -0.00526 -0.00523 -3.12722 D18 2.98848 0.00038 0.00000 0.01171 0.01166 3.00013 D19 -0.15312 0.00027 0.00000 0.00882 0.00879 -0.14433 D20 1.70919 0.00059 0.00000 0.02643 0.02643 1.73562 D21 -0.39772 0.00011 0.00000 0.01668 0.01668 -0.38104 D22 -2.48628 0.00022 0.00000 0.01870 0.01872 -2.46756 D23 -1.24381 0.00035 0.00000 0.01215 0.01214 -1.23167 D24 2.93247 -0.00013 0.00000 0.00240 0.00239 2.93486 D25 0.84391 -0.00002 0.00000 0.00442 0.00442 0.84834 D26 0.01224 0.00004 0.00000 0.00379 0.00376 0.01600 D27 -3.08096 0.00021 0.00000 0.01329 0.01326 -3.06769 D28 -0.01589 0.00014 0.00000 0.00599 0.00597 -0.00992 D29 -3.14001 0.00004 0.00000 -0.00069 -0.00072 -3.14073 D30 1.21008 -0.00026 0.00000 -0.01046 -0.01047 1.19961 D31 -0.87011 -0.00055 0.00000 -0.01764 -0.01764 -0.88775 D32 -2.94192 -0.00010 0.00000 -0.01076 -0.01074 -2.95266 D33 -2.99434 0.00015 0.00000 -0.00086 -0.00087 -2.99521 D34 1.20866 -0.00014 0.00000 -0.00804 -0.00804 1.20062 D35 -0.86315 0.00031 0.00000 -0.00116 -0.00114 -0.86429 D36 -0.89683 0.00016 0.00000 -0.00193 -0.00195 -0.89877 D37 -2.97701 -0.00014 0.00000 -0.00911 -0.00912 -2.98613 D38 1.23436 0.00031 0.00000 -0.00223 -0.00222 1.23214 D39 -0.10604 0.00053 0.00000 0.05038 0.05039 -0.05565 D40 -3.12554 0.00043 0.00000 0.04124 0.04121 -3.08432 D41 1.90012 0.00075 0.00000 0.05340 0.05342 1.95354 D42 -1.11938 0.00065 0.00000 0.04425 0.04425 -1.07513 D43 -2.24901 -0.00061 0.00000 0.03873 0.03874 -2.21027 D44 1.01468 -0.00071 0.00000 0.02958 0.02957 1.04425 D45 0.13601 -0.00024 0.00000 0.00478 0.00476 0.14077 D46 -2.99437 -0.00048 0.00000 -0.00897 -0.00898 -3.00336 D47 -1.92161 0.00049 0.00000 0.01164 0.01167 -1.90994 D48 1.23120 0.00025 0.00000 -0.00210 -0.00207 1.22912 D49 2.27169 0.00025 0.00000 0.01531 0.01530 2.28699 D50 -0.85868 0.00001 0.00000 0.00156 0.00155 -0.85713 D51 -3.04901 -0.00033 0.00000 -0.01320 -0.01317 -3.06218 D52 -0.00113 0.00020 0.00000 0.00807 0.00808 0.00695 D53 -0.02740 0.00003 0.00000 -0.00310 -0.00312 -0.03053 D54 3.02048 0.00056 0.00000 0.01817 0.01812 3.03860 D55 0.02682 -0.00001 0.00000 0.00172 0.00172 0.02854 D56 3.10343 0.00017 0.00000 0.00850 0.00850 3.11193 D57 -2.99289 -0.00009 0.00000 -0.00739 -0.00743 -3.00032 D58 0.08372 0.00009 0.00000 -0.00062 -0.00064 0.08308 D59 -3.14112 -0.00034 0.00000 -0.01507 -0.01501 3.12706 D60 -0.06561 0.00021 0.00000 0.00641 0.00643 -0.05918 D61 0.09087 -0.00079 0.00000 -0.03519 -0.03519 0.05568 D62 -3.11681 -0.00023 0.00000 -0.01371 -0.01375 -3.13057 D63 -3.10942 0.00050 0.00000 0.01835 0.01839 -3.09102 D64 0.10506 -0.00005 0.00000 -0.00211 -0.00208 0.10298 D65 0.09894 0.00000 0.00000 -0.00309 -0.00309 0.09585 D66 -2.96977 -0.00055 0.00000 -0.02355 -0.02356 -2.99333 D67 -0.04129 -0.00005 0.00000 -0.00158 -0.00158 -0.04287 D68 3.02393 0.00053 0.00000 0.01983 0.01986 3.04378 D69 3.02533 0.00033 0.00000 0.01083 0.01079 3.03613 D70 -0.04942 0.00005 0.00000 0.00351 0.00350 -0.04592 D71 0.07487 0.00005 0.00000 0.00196 0.00196 0.07683 D72 -3.12170 -0.00012 0.00000 -0.00872 -0.00871 -3.13041 D73 -3.07771 0.00029 0.00000 0.01544 0.01542 -3.06228 D74 0.00890 0.00011 0.00000 0.00475 0.00476 0.01367 D75 0.01232 -0.00022 0.00000 -0.01324 -0.01325 -0.00093 D76 3.13528 -0.00009 0.00000 -0.00605 -0.00607 3.12921 D77 -3.10637 -0.00020 0.00000 -0.00975 -0.00975 -3.11612 D78 0.01659 -0.00007 0.00000 -0.00256 -0.00258 0.01402 D79 -2.97560 0.00005 0.00000 0.00349 0.00350 -2.97210 D80 0.16421 0.00006 0.00000 0.00383 0.00384 0.16805 D81 0.18545 -0.00006 0.00000 -0.00396 -0.00396 0.18149 D82 -2.95792 -0.00006 0.00000 -0.00362 -0.00362 -2.96154 D83 -3.13531 -0.00004 0.00000 -0.00172 -0.00172 -3.13702 D84 0.02230 -0.00009 0.00000 -0.00414 -0.00414 0.01815 D85 0.00806 -0.00005 0.00000 -0.00205 -0.00205 0.00601 D86 -3.11752 -0.00010 0.00000 -0.00448 -0.00448 -3.12200 D87 3.13561 0.00004 0.00000 0.00191 0.00191 3.13752 D88 -0.00536 0.00008 0.00000 0.00345 0.00345 -0.00191 D89 -0.00771 0.00005 0.00000 0.00223 0.00223 -0.00548 D90 3.13450 0.00008 0.00000 0.00377 0.00378 3.13828 D91 -0.00262 0.00001 0.00000 0.00043 0.00043 -0.00219 D92 -3.13872 -0.00002 0.00000 -0.00063 -0.00063 -3.13935 D93 3.12321 0.00007 0.00000 0.00287 0.00287 3.12608 D94 -0.01289 0.00004 0.00000 0.00181 0.00181 -0.01108 D95 -0.00327 0.00002 0.00000 0.00104 0.00104 -0.00223 D96 3.14127 -0.00001 0.00000 -0.00035 -0.00035 3.14092 D97 3.13288 0.00004 0.00000 0.00206 0.00206 3.13494 D98 -0.00577 0.00001 0.00000 0.00068 0.00068 -0.00509 D99 0.00361 -0.00002 0.00000 -0.00086 -0.00085 0.00276 D100 -3.13910 -0.00004 0.00000 -0.00197 -0.00197 -3.14108 D101 -3.14093 0.00001 0.00000 0.00054 0.00054 -3.14040 D102 -0.00047 -0.00001 0.00000 -0.00058 -0.00058 -0.00105 D103 0.00193 -0.00002 0.00000 -0.00080 -0.00080 0.00113 D104 -3.14029 -0.00006 0.00000 -0.00236 -0.00236 3.14053 D105 -3.13853 0.00001 0.00000 0.00032 0.00032 -3.13820 D106 0.00244 -0.00003 0.00000 -0.00124 -0.00124 0.00120 Item Value Threshold Converged? Maximum Force 0.008805 0.000002 NO RMS Force 0.001409 0.000001 NO Maximum Displacement 0.213499 0.000006 NO RMS Displacement 0.037273 0.000004 NO Predicted change in Energy=-8.557359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192679 5.323372 7.764493 2 9 0 -0.111669 7.412525 1.306246 3 9 0 3.053683 10.145721 4.803904 4 8 0 2.687311 5.907725 5.068739 5 1 0 1.735163 5.740310 5.029657 6 7 0 4.811347 6.196640 1.548050 7 7 0 4.811484 8.204221 2.584138 8 7 0 4.684335 7.203992 3.486568 9 7 0 1.866711 7.707573 8.777961 10 7 0 -0.094304 9.163599 15.972110 11 6 0 4.889724 7.550057 1.440695 12 6 0 4.673691 6.017856 2.848676 13 6 0 4.408204 7.488164 4.869238 14 6 0 2.902814 7.301083 5.177048 15 6 0 2.060172 8.101429 4.122600 16 6 0 1.286742 7.399382 3.195933 17 6 0 0.616619 8.102784 2.203296 18 6 0 0.643449 9.504189 2.154417 19 6 0 1.450518 10.162372 3.054420 20 6 0 2.167054 9.489232 4.001633 21 6 0 2.540620 7.824458 6.504854 22 6 0 2.186892 7.098614 7.630054 23 6 0 1.778208 5.485239 9.397219 24 6 0 1.644409 6.827497 9.766950 25 6 0 1.278352 7.307785 11.106767 26 6 0 1.234796 6.441507 12.208601 27 6 0 0.881828 6.913434 13.463160 28 6 0 0.568334 8.270195 13.630666 29 6 0 0.613721 9.146885 12.536655 30 6 0 0.967188 8.664221 11.287182 31 6 0 0.203097 8.760584 14.922497 32 1 0 5.015945 8.065577 0.498165 33 1 0 4.567797 5.079030 3.371511 34 1 0 1.246003 6.316551 3.187207 35 1 0 -0.006703 10.017839 1.446492 36 1 0 2.548102 8.900987 6.637035 37 1 0 1.627655 4.607604 10.011889 38 1 0 1.488684 5.392287 12.098249 39 1 0 0.851054 6.241100 14.314162 40 1 0 0.370530 10.195706 12.672718 41 1 0 1.005010 9.331715 10.433189 42 1 0 4.716528 8.512213 5.068985 43 1 0 4.971220 6.802746 5.506971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168230 0.000000 3 F 5.723763 5.451919 0.000000 4 O 2.802360 4.924942 4.262038 0.000000 5 H 2.804013 4.480053 4.604031 0.967543 0.000000 6 N 6.801779 5.076705 5.411581 4.121924 4.668269 7 N 6.480240 5.147545 3.433169 3.994903 4.638445 8 N 5.295821 5.272469 3.612225 2.858614 3.636083 9 N 2.611089 7.734827 4.811090 4.203709 4.235235 10 N 9.345727 14.770042 11.644879 11.714163 11.610476 11 C 7.226521 5.005089 4.628141 4.550888 5.109510 12 C 5.550044 5.217648 4.846298 2.981026 3.669966 13 C 4.239974 5.755856 2.983556 2.345007 3.197792 14 C 3.333243 4.907406 2.872970 1.414079 1.954775 15 C 4.582417 3.622613 2.372839 2.469983 2.550150 16 C 5.099243 2.350881 3.640058 2.773812 2.513194 17 C 6.413736 1.345942 4.108044 4.161347 3.849771 18 C 7.166052 2.380054 3.638759 5.060158 4.860621 19 C 6.793490 3.613612 2.372996 4.867150 4.851517 20 C 5.613747 4.095168 1.364084 3.773138 3.911237 21 C 2.821911 5.850628 2.923136 2.399544 2.677432 22 C 1.780334 6.735909 4.245387 2.868618 2.968352 23 C 1.692270 8.529355 6.666743 4.443051 4.375216 24 C 2.563752 8.660807 6.134206 4.899675 4.861293 25 C 3.993079 9.899158 7.136649 6.356345 6.292609 26 C 4.681651 11.028018 8.476974 7.305639 7.230441 27 C 6.059820 12.207648 9.494595 8.645087 8.557358 28 C 6.762710 12.372927 9.359823 9.131152 9.040972 29 C 6.315527 11.386671 8.169854 8.400101 8.319700 30 C 5.007238 10.116805 6.970021 7.016133 6.949508 31 C 8.185957 13.686440 10.603319 10.554936 10.456461 32 H 8.263779 5.231815 5.168835 5.564980 6.058449 33 H 4.999919 5.622092 5.478654 2.665249 3.348217 34 H 4.778508 2.565628 4.532544 2.405133 1.991469 35 H 8.172664 2.611197 4.544726 6.105032 5.845547 36 H 3.767866 6.140619 2.272739 3.382092 3.637913 37 H 2.425359 9.310266 7.734818 5.219955 5.110501 38 H 4.391104 11.095486 8.846006 7.149573 7.081445 39 H 6.748358 13.095989 10.513926 9.431905 9.339940 40 H 7.151960 11.712185 8.313846 9.031874 8.951489 41 H 4.959768 9.393154 6.045537 6.582641 6.529125 42 H 4.878963 6.219244 2.345990 3.301678 4.071060 43 H 3.873660 6.622211 3.917491 2.491857 3.439282 6 7 8 9 10 6 N 0.000000 7 N 2.259172 0.000000 8 N 2.188320 1.353146 0.000000 9 N 7.951441 6.876176 6.015932 0.000000 10 N 15.521655 14.290730 13.511632 7.597458 0.000000 11 C 1.359929 1.319664 2.085076 7.937184 15.446880 12 C 1.320054 2.206617 1.346825 6.774267 14.312722 13 C 3.586203 2.428386 1.438325 4.667487 12.097662 14 C 4.246401 3.343929 2.457837 3.768994 11.357159 15 C 4.222025 3.153911 2.845375 4.675996 12.090528 16 C 4.072463 3.666861 3.415594 5.620532 12.971139 17 C 4.653867 4.213339 4.359005 6.704113 13.827906 18 C 5.355272 4.387151 4.836764 6.971050 13.841565 19 C 5.412148 3.918113 4.404126 6.241648 13.048017 20 C 4.884006 3.263978 3.438650 5.106645 12.186554 21 C 5.689983 4.546764 3.753737 2.373779 9.917916 22 C 6.685215 5.794146 4.839091 1.338297 8.891452 23 C 8.444849 7.937991 6.807016 2.308697 7.763107 24 C 8.830504 7.969851 6.987567 1.342406 6.854524 25 C 10.251135 9.269403 8.347390 2.435022 5.385146 26 C 11.247179 10.417780 9.410343 3.711001 4.831179 27 C 12.566812 11.638791 10.680630 4.853013 3.508691 28 C 12.972757 11.833616 10.999135 5.054807 2.592223 29 C 12.127384 10.842621 10.111815 4.215374 3.507696 30 C 10.757194 9.525397 8.763505 2.832050 4.829565 31 C 14.376565 13.182636 12.380830 6.452269 1.162994 32 H 2.153379 2.100549 3.127754 8.865712 16.332889 33 H 2.152529 3.232052 2.131264 6.590509 14.042578 34 H 3.925926 4.079172 3.563606 5.794544 13.166467 35 H 6.150243 5.272417 5.838277 7.911855 14.550979 36 H 6.191409 4.694077 4.167580 2.544031 9.705406 37 H 9.181368 8.845559 7.659265 3.345077 7.697173 38 H 11.090256 10.462614 9.362452 4.065436 5.633423 39 H 13.366358 12.535243 11.526404 5.816496 3.490487 40 H 12.628208 11.201229 10.580388 4.857828 3.488166 41 H 10.161821 8.795914 8.143720 2.473892 5.649460 42 H 4.215193 2.505662 2.053417 4.746093 11.935097 43 H 4.008240 3.245397 2.079743 4.599572 11.863907 11 12 13 14 15 11 C 0.000000 12 C 2.092062 0.000000 13 C 3.462745 2.512958 0.000000 14 C 4.239120 3.194369 1.547884 0.000000 15 C 3.937384 3.576960 2.539058 1.569223 0.000000 16 C 4.010617 3.674320 3.542790 2.558548 1.396344 17 C 4.375671 4.606872 4.675588 3.835702 2.401577 18 C 4.728518 5.373952 5.060434 4.369749 2.801532 19 C 4.610470 5.254348 4.380965 3.847296 2.400035 20 C 4.210906 4.434296 3.127261 2.590548 1.397159 21 C 5.589213 4.602330 2.505236 1.472473 2.445952 22 C 6.768846 5.496706 3.564839 2.563353 3.650196 23 C 8.789271 7.179896 5.606353 4.729891 5.894536 24 C 8.965528 7.595695 5.662387 4.782789 5.801246 25 C 10.321514 9.021547 6.981065 6.148210 7.072461 26 C 11.425200 9.980665 8.064258 7.277630 8.295782 27 C 12.688900 11.306969 9.307047 8.537816 9.489251 28 C 12.953317 11.754927 9.597854 8.823414 9.625871 29 C 11.998100 10.960434 8.714283 7.925323 8.601251 30 C 10.657437 9.589045 7.376564 6.552750 7.269290 31 C 14.324415 13.163811 10.971326 10.217260 10.978206 32 H 1.081690 3.136112 4.450734 5.190541 4.677008 33 H 3.152406 1.079798 2.841229 3.312047 3.998402 34 H 4.224754 3.457291 3.768477 2.770161 2.173389 35 H 5.483154 6.314434 6.132361 5.455557 3.886664 36 H 5.857487 5.213658 2.929361 2.194783 2.683235 37 H 9.631433 7.910675 6.517357 5.679485 6.861313 38 H 11.393266 9.802561 8.073097 7.317533 8.442572 39 H 13.555456 12.088001 10.169320 9.424443 10.430279 40 H 12.392777 11.510144 9.193905 8.424748 8.963560 41 H 9.956418 9.053492 6.777755 5.945767 6.515405 42 H 3.757689 3.339674 1.087952 2.183591 2.849669 43 H 4.135181 2.787671 1.092469 2.153019 3.475236 16 17 18 19 20 16 C 0.000000 17 C 1.388944 0.000000 18 C 2.434912 1.402514 0.000000 19 C 2.771454 2.379432 1.376434 0.000000 20 C 2.406569 2.749564 2.394536 1.365194 0.000000 21 C 3.563967 4.720450 5.034586 4.308092 3.029379 22 C 4.534552 5.737928 6.176699 5.555654 4.345214 23 C 6.508566 7.742955 8.360492 7.887588 6.730193 24 C 6.605547 7.738965 8.131253 7.497803 6.371568 25 C 7.911369 8.963353 9.239690 8.545092 7.485414 26 C 9.063576 10.161107 10.526934 9.883845 8.804093 27 C 10.286693 11.325609 11.604159 10.918831 9.889744 28 C 10.495622 11.428698 11.542646 10.780333 9.836678 29 C 9.526584 10.385974 10.388427 9.573099 8.681972 30 C 8.195745 9.107968 9.177023 8.381911 7.429639 31 C 11.854934 12.742911 12.797294 12.015504 11.119952 32 H 4.650669 4.718360 4.891983 4.862433 4.734686 33 H 4.022460 5.110736 6.038531 5.971460 5.060682 34 H 1.083633 2.134206 3.404522 3.853543 3.402577 35 H 3.404388 2.151446 1.089813 2.174814 3.396085 36 H 3.960685 4.901611 4.907690 3.953595 2.727008 37 H 7.373433 8.614674 9.310483 8.904673 7.761728 38 H 9.128003 10.296474 10.793607 10.224774 9.099469 39 H 11.186888 12.255362 12.591674 11.938070 10.891762 40 H 9.923120 10.679404 10.544541 9.678799 8.883373 41 H 7.496076 8.330202 8.288459 7.438730 6.537589 42 H 4.063268 5.018870 5.105751 4.177118 2.931488 43 H 4.390017 5.618444 6.104672 5.449535 4.164924 21 22 23 24 25 21 C 0.000000 22 C 1.384936 0.000000 23 C 3.797234 2.427524 0.000000 24 C 3.526811 2.221287 1.398664 0.000000 25 C 4.799778 3.599546 2.548350 1.469620 0.000000 26 C 6.012525 4.722432 3.018876 2.505679 1.402274 27 C 7.211073 5.980184 4.401717 3.775033 2.421845 28 C 7.407144 6.324530 5.209784 4.262349 2.792924 29 C 6.468722 5.544819 4.961828 3.756746 2.422520 30 C 5.104071 4.160936 3.786244 2.478566 1.403315 31 C 8.786186 7.738044 6.613438 5.691561 4.222156 32 H 6.501206 7.733201 9.815000 9.940345 11.273255 33 H 4.632998 5.280400 6.652516 7.246032 8.696090 34 H 3.867376 4.608230 6.287970 6.611567 7.981417 35 H 6.073451 7.181238 9.324400 9.062808 10.115170 36 H 1.084639 2.089284 4.458552 3.861656 4.912134 37 H 4.845715 3.491564 1.082003 2.233429 2.934578 38 H 6.189353 4.833613 2.718093 2.742085 2.167120 39 H 8.145363 6.870014 5.060363 4.653000 3.407020 40 H 6.955188 6.190283 5.907533 4.627211 3.408288 41 H 4.479033 3.773745 4.057887 2.669047 2.150514 42 H 2.696165 3.867350 6.043997 5.860636 7.051702 43 H 2.819128 3.513901 5.202420 5.405155 6.726815 26 27 28 29 30 26 C 0.000000 27 C 1.386081 0.000000 28 C 2.410506 1.402547 0.000000 29 C 2.795071 2.432816 1.402678 0.000000 30 C 2.420968 2.794177 2.409618 1.385311 0.000000 31 C 3.715879 2.449961 1.429233 2.451547 3.715998 32 H 12.412453 13.656846 13.866712 12.863671 11.539224 33 H 9.542505 10.899211 11.464271 10.778777 9.406160 34 H 9.022266 10.299713 10.646210 9.788909 8.437943 35 H 11.408526 12.442954 12.322298 11.141598 9.980978 36 H 6.230262 7.302247 7.295770 6.213518 4.917236 37 H 2.888439 4.217153 5.256642 5.292218 4.303340 38 H 1.085127 2.131935 3.387876 3.880047 3.411062 39 H 2.149607 1.084982 2.159705 3.414593 3.879126 40 H 3.880254 3.414606 2.159719 1.085210 2.149687 41 H 3.399733 3.878656 3.397259 2.147519 1.084565 42 H 8.208800 9.366066 9.516747 8.544116 7.262687 43 H 7.681354 8.946302 9.355920 8.596466 7.273802 31 32 33 34 35 31 C 0.000000 32 H 15.221954 0.000000 33 H 12.885253 4.168502 0.000000 34 H 12.032372 4.950000 3.549611 0.000000 35 H 13.536153 5.471531 7.001685 4.277721 0.000000 36 H 8.612064 6.668874 5.417580 4.502897 5.892039 37 H 6.587161 10.674691 7.277452 7.045739 10.261959 38 H 4.579797 12.415715 9.259321 8.962132 11.708622 39 H 2.671652 14.544992 11.614913 11.134217 13.437873 40 H 2.673783 13.203676 11.415336 10.285388 11.233970 41 H 4.595992 10.788670 8.980317 7.851977 9.069458 42 H 10.840870 4.602339 3.832791 4.517362 6.139892 43 H 10.734070 5.165741 2.773831 4.415306 7.183595 36 37 38 39 40 36 H 0.000000 37 H 5.538050 0.000000 38 H 6.577097 2.233369 0.000000 39 H 8.300196 4.667008 2.457097 0.000000 40 H 6.545807 6.315636 4.965191 4.308614 0.000000 41 H 4.120370 4.783556 4.304121 4.963623 2.482848 42 H 2.704071 7.015655 8.340472 10.274879 8.918442 43 H 3.398700 6.024314 7.586988 9.739498 9.166594 41 42 43 41 H 0.000000 42 H 6.574316 0.000000 43 H 6.811323 1.782968 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3387957 0.0578778 0.0550316 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5028662948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.4579123304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.039816 0.017316 -0.009956 Rot= 0.999999 -0.000251 -0.000187 0.001208 Ang= -0.14 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2915 1291. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3276 234. Error on total polarization charges = 0.00999 SCF Done: E(RAPFD) = -1753.59047529 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000093516 0.001463299 0.002258151 2 9 -0.001389808 -0.001074087 -0.001255136 3 9 0.001835428 0.001297797 0.002886152 4 8 -0.000069789 0.001709911 0.000947770 5 1 0.000574526 -0.000109729 0.000187704 6 7 0.000400310 -0.000977848 -0.001198485 7 7 0.000319501 0.001427946 0.001296036 8 7 -0.000597125 0.000867561 -0.002805648 9 7 -0.000649357 -0.000939966 0.002680094 10 7 -0.000014888 -0.000127568 0.000081345 11 6 -0.000400358 -0.001655722 0.002191392 12 6 0.000120686 0.000540845 0.000194277 13 6 0.000806740 -0.000040545 0.001367988 14 6 -0.001488191 -0.002188365 -0.002794529 15 6 0.002704354 0.000398404 0.002933869 16 6 -0.000323630 -0.000131166 -0.000821829 17 6 0.001011855 0.003017687 0.000825355 18 6 -0.000615626 -0.005824157 -0.000064015 19 6 0.001507404 0.008240128 0.000821697 20 6 -0.004444150 -0.006678726 -0.003407934 21 6 0.000066793 0.000458262 0.000878973 22 6 0.000512070 -0.001264949 -0.002995711 23 6 0.000092853 -0.002420702 -0.003250982 24 6 0.000415260 0.004032640 0.000243819 25 6 -0.000192700 -0.000090704 0.000350649 26 6 0.000195640 -0.000220815 -0.000634692 27 6 -0.000212652 0.000517840 0.000602957 28 6 0.000187774 -0.000742600 -0.000369640 29 6 -0.000179264 0.000337201 0.000464457 30 6 0.000277331 -0.000626137 -0.000552866 31 6 -0.000032945 0.000411866 0.000078339 32 1 -0.000097302 -0.000056932 0.000211100 33 1 -0.000108012 0.000064842 -0.000219056 34 1 -0.000358206 0.000243810 -0.000263197 35 1 -0.000040365 -0.000035266 -0.000272145 36 1 0.000235376 0.000479590 -0.000438469 37 1 0.000018560 -0.000054619 0.000178641 38 1 -0.000075161 0.000069335 0.000059004 39 1 0.000007577 0.000041636 -0.000048783 40 1 0.000022855 -0.000100849 -0.000012129 41 1 -0.000046322 0.000069439 0.000005261 42 1 -0.000088416 -0.000305415 -0.000267388 43 1 0.000204892 -0.000023172 -0.000072394 ------------------------------------------------------------------- Cartesian Forces: Max 0.008240128 RMS 0.001616074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004830150 RMS 0.000810851 Search for a local minimum. Step number 2 out of a maximum of 236 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= -9.93D-04 DEPred=-8.56D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.8027D-01 Trust test= 1.16D+00 RLast= 1.60D-01 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00297 0.01134 0.01166 0.01202 Eigenvalues --- 0.01351 0.01487 0.01543 0.01587 0.01690 Eigenvalues --- 0.01692 0.01741 0.01791 0.01830 0.01926 Eigenvalues --- 0.02020 0.02059 0.02065 0.02093 0.02125 Eigenvalues --- 0.02132 0.02144 0.02166 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02212 0.02233 0.02251 Eigenvalues --- 0.02254 0.02308 0.02365 0.02456 0.02468 Eigenvalues --- 0.02519 0.02559 0.04514 0.05531 0.05605 Eigenvalues --- 0.06596 0.07460 0.09202 0.12643 0.13163 Eigenvalues --- 0.15973 0.15984 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16118 Eigenvalues --- 0.16469 0.17276 0.18204 0.22002 0.22010 Eigenvalues --- 0.22040 0.22973 0.23436 0.23478 0.23652 Eigenvalues --- 0.23803 0.24062 0.24285 0.24715 0.24917 Eigenvalues --- 0.24967 0.24976 0.24985 0.24998 0.24999 Eigenvalues --- 0.25000 0.26091 0.27123 0.27922 0.29967 Eigenvalues --- 0.34227 0.34402 0.34891 0.34962 0.35253 Eigenvalues --- 0.35299 0.35313 0.35377 0.35459 0.35487 Eigenvalues --- 0.35538 0.35735 0.35770 0.35836 0.35947 Eigenvalues --- 0.40108 0.41001 0.41546 0.42303 0.42318 Eigenvalues --- 0.42729 0.43572 0.44280 0.45318 0.45360 Eigenvalues --- 0.46398 0.46514 0.46655 0.47104 0.47518 Eigenvalues --- 0.48201 0.48670 0.51551 0.51919 0.52267 Eigenvalues --- 0.53469 0.53863 0.54058 0.55641 0.56698 Eigenvalues --- 0.59724 0.63289 1.26197 RFO step: Lambda=-1.90719510D-03 EMin= 2.29677210D-03 Quartic linear search produced a step of 0.23861. Iteration 1 RMS(Cart)= 0.10059906 RMS(Int)= 0.00531108 Iteration 2 RMS(Cart)= 0.00915680 RMS(Int)= 0.00009157 Iteration 3 RMS(Cart)= 0.00007146 RMS(Int)= 0.00008454 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36434 -0.00111 -0.00157 -0.01137 -0.01294 3.35140 R2 3.19793 -0.00208 -0.00385 -0.02308 -0.02693 3.17099 R3 2.54346 0.00214 0.00203 0.01299 0.01502 2.55848 R4 2.57775 0.00352 0.00227 0.01759 0.01985 2.59760 R5 1.82839 -0.00055 -0.00112 -0.00586 -0.00699 1.82140 R6 2.67222 -0.00174 -0.00066 -0.00780 -0.00846 2.66376 R7 2.56989 -0.00014 0.00019 0.00051 0.00068 2.57057 R8 2.49454 -0.00061 0.00171 0.00571 0.00741 2.50195 R9 2.55708 -0.00154 0.00049 -0.00172 -0.00121 2.55587 R10 2.49380 0.00022 0.00015 0.00105 0.00119 2.49499 R11 2.54513 0.00010 -0.00137 -0.00534 -0.00668 2.53845 R12 2.71804 0.00020 0.00102 0.00477 0.00579 2.72383 R13 2.52901 0.00199 0.00060 0.00693 0.00753 2.53655 R14 2.53678 -0.00153 -0.00132 -0.00873 -0.01004 2.52674 R15 2.19774 0.00003 0.00023 0.00095 0.00117 2.19891 R16 2.04410 -0.00022 0.00009 -0.00043 -0.00035 2.04375 R17 2.04052 -0.00015 -0.00026 -0.00158 -0.00184 2.03868 R18 2.92508 0.00039 0.00051 0.00383 0.00434 2.92941 R19 2.05593 -0.00036 -0.00036 -0.00277 -0.00314 2.05279 R20 2.06447 0.00008 -0.00076 -0.00275 -0.00351 2.06096 R21 2.96540 -0.00115 0.00058 -0.00324 -0.00266 2.96274 R22 2.78257 -0.00005 0.00005 0.00003 0.00008 2.78265 R23 2.63871 0.00067 -0.00047 -0.00027 -0.00081 2.63789 R24 2.64025 -0.00142 0.00062 -0.00141 -0.00070 2.63955 R25 2.62472 -0.00011 -0.00024 -0.00151 -0.00191 2.62281 R26 2.04777 -0.00023 -0.00011 -0.00125 -0.00136 2.04641 R27 2.65037 -0.00170 0.00029 -0.00363 -0.00342 2.64695 R28 2.60108 0.00335 0.00280 0.01990 0.02278 2.62386 R29 2.05945 0.00018 0.00022 0.00154 0.00175 2.06120 R30 2.57984 0.00196 0.00116 0.00967 0.01099 2.59083 R31 2.61715 -0.00095 -0.00114 -0.00713 -0.00828 2.60887 R32 2.04967 0.00042 0.00005 0.00171 0.00175 2.05142 R33 2.64309 0.00231 0.00219 0.01505 0.01724 2.66033 R34 2.04469 0.00014 -0.00010 0.00009 -0.00001 2.04468 R35 2.77718 -0.00011 -0.00006 -0.00064 -0.00070 2.77648 R36 2.64991 -0.00010 0.00029 0.00092 0.00122 2.65113 R37 2.65188 -0.00042 0.00049 0.00077 0.00126 2.65314 R38 2.61931 0.00051 -0.00021 0.00051 0.00030 2.61961 R39 2.05059 -0.00009 -0.00052 -0.00242 -0.00293 2.04766 R40 2.65043 -0.00041 0.00037 0.00035 0.00073 2.65116 R41 2.05032 -0.00006 -0.00034 -0.00158 -0.00192 2.04840 R42 2.65068 -0.00006 0.00033 0.00117 0.00151 2.65218 R43 2.70086 0.00025 -0.00042 -0.00089 -0.00131 2.69955 R44 2.61786 0.00039 -0.00045 -0.00078 -0.00123 2.61663 R45 2.05075 -0.00010 -0.00028 -0.00150 -0.00177 2.04898 R46 2.04953 0.00004 -0.00030 -0.00106 -0.00135 2.04818 A1 1.54748 0.00061 -0.00040 0.00103 0.00060 1.54808 A2 1.90029 0.00036 0.00387 0.01828 0.02214 1.92243 A3 1.79115 -0.00158 0.00148 -0.00215 -0.00068 1.79047 A4 1.78955 -0.00172 0.00189 -0.00195 -0.00002 1.78952 A5 1.91333 0.00106 -0.00035 0.00393 0.00351 1.91684 A6 2.10959 -0.00041 0.00219 0.00748 0.00954 2.11914 A7 2.24950 -0.00063 -0.00139 -0.00803 -0.00959 2.23991 A8 1.95328 0.00018 -0.00149 -0.00449 -0.00597 1.94731 A9 2.00591 0.00191 -0.00238 0.00122 -0.00117 2.00474 A10 2.15294 -0.00090 0.00122 -0.00007 0.00115 2.15409 A11 2.12429 -0.00101 0.00116 -0.00118 -0.00002 2.12427 A12 1.92469 0.00032 -0.00062 -0.00100 -0.00159 1.92310 A13 2.22063 -0.00032 0.00120 0.00281 0.00398 2.22461 A14 2.13786 -0.00001 -0.00058 -0.00182 -0.00242 2.13544 A15 1.93264 -0.00012 -0.00091 -0.00465 -0.00558 1.92706 A16 1.88394 -0.00013 0.00149 0.00292 0.00442 1.88836 A17 1.91587 -0.00002 -0.00093 -0.00372 -0.00467 1.91121 A18 1.93143 0.00011 0.00157 0.00685 0.00842 1.93985 A19 1.88525 0.00016 -0.00054 0.00048 -0.00009 1.88516 A20 1.91487 -0.00001 -0.00070 -0.00199 -0.00268 1.91218 A21 1.82562 -0.00047 -0.00047 -0.00132 -0.00189 1.82373 A22 1.94900 0.00080 0.00127 0.01853 0.01976 1.96876 A23 1.96255 0.00042 0.00172 0.00907 0.01075 1.97331 A24 1.90389 0.00083 0.00097 0.00972 0.01040 1.91430 A25 1.95583 -0.00038 -0.00327 -0.02189 -0.02515 1.93067 A26 1.86771 -0.00113 -0.00022 -0.01334 -0.01363 1.85408 A27 2.07938 0.00215 -0.00119 0.00718 0.00579 2.08517 A28 2.12200 -0.00132 0.00259 0.00461 0.00698 2.12898 A29 2.07639 -0.00081 -0.00116 -0.00864 -0.00993 2.06645 A30 2.07933 -0.00034 -0.00128 -0.00844 -0.01002 2.06931 A31 2.12771 0.00062 -0.00014 0.00453 0.00438 2.13209 A32 2.07392 -0.00028 0.00177 0.00514 0.00691 2.08083 A33 2.06879 -0.00029 -0.00118 -0.00603 -0.00716 2.06162 A34 2.09389 -0.00032 0.00048 0.00047 0.00099 2.09488 A35 2.11965 0.00060 0.00094 0.00601 0.00670 2.12634 A36 2.05582 0.00198 0.00359 0.02604 0.02962 2.08544 A37 2.07393 -0.00113 -0.00188 -0.01472 -0.01669 2.05724 A38 2.15216 -0.00085 -0.00143 -0.01073 -0.01225 2.13992 A39 2.12427 -0.00483 -0.00800 -0.05557 -0.06312 2.06115 A40 2.06786 -0.00244 -0.00203 -0.02029 -0.02271 2.04515 A41 2.10821 -0.00094 -0.00387 -0.02004 -0.02430 2.08391 A42 2.10562 0.00343 0.00600 0.04227 0.04834 2.15396 A43 2.22581 -0.00044 0.00009 -0.00222 -0.00215 2.22366 A44 2.04989 -0.00033 0.00011 -0.00267 -0.00258 2.04732 A45 2.00747 0.00077 -0.00019 0.00487 0.00465 2.01213 A46 1.97114 -0.00039 0.00142 0.00398 0.00536 1.97650 A47 2.19336 -0.00019 0.00009 -0.00080 -0.00073 2.19264 A48 2.11706 0.00058 -0.00163 -0.00372 -0.00536 2.11170 A49 1.95009 0.00019 0.00089 0.00430 0.00515 1.95524 A50 2.09971 0.00001 -0.00118 -0.00406 -0.00528 2.09443 A51 2.23309 -0.00020 0.00028 0.00014 0.00038 2.23347 A52 2.00266 -0.00058 -0.00041 -0.00465 -0.00505 1.99761 A53 2.09284 0.00070 0.00092 0.00723 0.00814 2.10098 A54 2.18763 -0.00013 -0.00048 -0.00262 -0.00311 2.18452 A55 2.12021 0.00014 -0.00118 -0.00403 -0.00520 2.11501 A56 2.08097 -0.00024 0.00020 -0.00043 -0.00023 2.08075 A57 2.08200 0.00010 0.00097 0.00446 0.00543 2.08743 A58 2.10455 -0.00008 -0.00064 -0.00293 -0.00357 2.10097 A59 2.10616 0.00010 0.00099 0.00465 0.00564 2.11180 A60 2.07240 -0.00002 -0.00035 -0.00169 -0.00204 2.07037 A61 2.08792 -0.00005 -0.00064 -0.00282 -0.00346 2.08446 A62 2.10152 0.00003 -0.00070 -0.00265 -0.00335 2.09818 A63 2.09374 0.00002 0.00134 0.00547 0.00681 2.10055 A64 2.09928 0.00010 0.00152 0.00663 0.00815 2.10743 A65 2.09091 0.00007 -0.00055 -0.00185 -0.00240 2.08851 A66 2.09299 -0.00017 -0.00097 -0.00478 -0.00575 2.08724 A67 2.08743 -0.00006 -0.00112 -0.00481 -0.00593 2.08150 A68 2.09326 0.00003 0.00137 0.00563 0.00700 2.10026 A69 2.10249 0.00003 -0.00025 -0.00082 -0.00107 2.10142 A70 2.10518 -0.00002 -0.00009 -0.00050 -0.00060 2.10458 A71 2.07822 0.00008 0.00119 0.00540 0.00659 2.08481 A72 2.09979 -0.00006 -0.00110 -0.00490 -0.00600 2.09379 A73 3.14526 -0.00032 0.00126 -0.01725 -0.01598 3.12928 A74 3.14191 -0.00005 0.00023 -0.00227 -0.00204 3.13987 D1 -0.01395 0.00026 -0.00225 0.01167 0.00944 -0.00451 D2 3.06674 0.00024 -0.00470 0.00156 -0.00316 3.06358 D3 0.00806 -0.00029 0.00292 -0.01147 -0.00856 -0.00050 D4 3.12554 -0.00003 0.00218 0.00404 0.00618 3.13173 D5 -2.89696 -0.00065 -0.00002 -0.01652 -0.01655 -2.91351 D6 -0.84019 0.00047 0.00149 0.00360 0.00498 -0.83521 D7 1.25972 -0.00012 0.00329 0.00593 0.00935 1.26906 D8 0.00180 0.00012 -0.00072 0.00359 0.00291 0.00470 D9 3.13373 0.00008 -0.00095 -0.00046 -0.00141 3.13232 D10 -0.01132 -0.00009 0.00073 -0.00091 -0.00020 -0.01152 D11 3.13332 -0.00004 0.00145 0.00400 0.00542 3.13873 D12 -0.01480 0.00004 0.00008 0.00373 0.00385 -0.01096 D13 -3.01258 -0.00007 -0.00257 -0.01784 -0.02064 -3.03323 D14 0.00808 -0.00010 0.00040 -0.00463 -0.00427 0.00381 D15 -3.12403 -0.00005 0.00063 -0.00066 -0.00004 -3.12407 D16 0.01724 0.00006 -0.00056 -0.00181 -0.00238 0.01487 D17 -3.12722 0.00001 -0.00125 -0.00644 -0.00764 -3.13487 D18 3.00013 0.00022 0.00278 0.02379 0.02644 3.02658 D19 -0.14433 0.00017 0.00210 0.01916 0.02118 -0.12316 D20 1.73562 0.00016 0.00631 0.03390 0.04020 1.77582 D21 -0.38104 0.00017 0.00398 0.02644 0.03042 -0.35062 D22 -2.46756 0.00027 0.00447 0.02924 0.03373 -2.43384 D23 -1.23167 -0.00013 0.00290 0.00627 0.00915 -1.22252 D24 2.93486 -0.00011 0.00057 -0.00119 -0.00063 2.93424 D25 0.84834 -0.00002 0.00106 0.00161 0.00268 0.85102 D26 0.01600 -0.00015 0.00090 -0.00849 -0.00759 0.00841 D27 -3.06769 -0.00010 0.00317 0.00103 0.00420 -3.06349 D28 -0.00992 -0.00009 0.00142 -0.00042 0.00101 -0.00891 D29 -3.14073 0.00005 -0.00017 0.00367 0.00349 -3.13724 D30 1.19961 0.00045 -0.00250 0.00999 0.00745 1.20705 D31 -0.88775 -0.00065 -0.00421 -0.01576 -0.01999 -0.90774 D32 -2.95266 0.00045 -0.00256 0.00788 0.00540 -2.94727 D33 -2.99521 0.00028 -0.00021 0.01508 0.01482 -2.98039 D34 1.20062 -0.00081 -0.00192 -0.01067 -0.01262 1.18800 D35 -0.86429 0.00028 -0.00027 0.01297 0.01277 -0.85152 D36 -0.89877 0.00044 -0.00046 0.01702 0.01651 -0.88227 D37 -2.98613 -0.00065 -0.00218 -0.00873 -0.01093 -2.99706 D38 1.23214 0.00044 -0.00053 0.01491 0.01445 1.24659 D39 -0.05565 -0.00053 0.01202 -0.15640 -0.14440 -0.20006 D40 -3.08432 -0.00081 0.00983 -0.18852 -0.17888 3.01998 D41 1.95354 -0.00014 0.01275 -0.14163 -0.12869 1.82485 D42 -1.07513 -0.00042 0.01056 -0.17375 -0.16317 -1.23830 D43 -2.21027 -0.00079 0.00924 -0.17031 -0.16097 -2.37124 D44 1.04425 -0.00107 0.00706 -0.20243 -0.19545 0.84879 D45 0.14077 -0.00045 0.00114 -0.01065 -0.00956 0.13121 D46 -3.00336 -0.00041 -0.00214 -0.01917 -0.02134 -3.02470 D47 -1.90994 0.00011 0.00279 -0.00026 0.00270 -1.90724 D48 1.22912 0.00015 -0.00049 -0.00878 -0.00909 1.22004 D49 2.28699 0.00004 0.00365 0.00909 0.01258 2.29958 D50 -0.85713 0.00008 0.00037 0.00057 0.00080 -0.85634 D51 -3.06218 0.00002 -0.00314 -0.01953 -0.02270 -3.08488 D52 0.00695 0.00003 0.00193 0.00068 0.00257 0.00953 D53 -0.03053 0.00025 -0.00075 0.01257 0.01160 -0.01892 D54 3.03860 0.00026 0.00432 0.03278 0.03688 3.07548 D55 0.02854 -0.00041 0.00041 -0.01920 -0.01892 0.00961 D56 3.11193 0.00027 0.00203 0.01799 0.01985 3.13178 D57 -3.00032 -0.00087 -0.00177 -0.05226 -0.05402 -3.05435 D58 0.08308 -0.00019 -0.00015 -0.01507 -0.01525 0.06783 D59 3.12706 0.00013 -0.00358 -0.00830 -0.01192 3.11514 D60 -0.05918 0.00004 0.00153 0.00317 0.00456 -0.05462 D61 0.05568 0.00008 -0.00840 -0.02788 -0.03636 0.01932 D62 -3.13057 -0.00001 -0.00328 -0.01641 -0.01988 3.13274 D63 -3.09102 -0.00023 0.00439 -0.00069 0.00360 -3.08742 D64 0.10298 -0.00018 -0.00050 -0.01243 -0.01296 0.09002 D65 0.09585 -0.00014 -0.00074 -0.01217 -0.01298 0.08287 D66 -2.99333 -0.00009 -0.00562 -0.02390 -0.02955 -3.02288 D67 -0.04287 0.00012 -0.00038 0.00860 0.00822 -0.03464 D68 3.04378 0.00006 0.00474 0.02085 0.02555 3.06933 D69 3.03613 0.00066 0.00258 0.04293 0.04538 3.08151 D70 -0.04592 0.00001 0.00084 0.00482 0.00566 -0.04025 D71 0.07683 0.00006 0.00047 0.00449 0.00493 0.08176 D72 -3.13041 -0.00000 -0.00208 -0.00615 -0.00822 -3.13863 D73 -3.06228 0.00002 0.00368 0.01284 0.01652 -3.04576 D74 0.01367 -0.00004 0.00114 0.00220 0.00337 0.01703 D75 -0.00093 0.00029 -0.00316 0.00959 0.00643 0.00550 D76 3.12921 0.00016 -0.00145 0.00533 0.00389 3.13309 D77 -3.11612 0.00000 -0.00233 -0.00733 -0.00968 -3.12580 D78 0.01402 -0.00013 -0.00061 -0.01160 -0.01222 0.00180 D79 -2.97210 -0.00008 0.00083 -0.00272 -0.00189 -2.97399 D80 0.16805 -0.00008 0.00092 -0.00259 -0.00167 0.16637 D81 0.18149 0.00007 -0.00095 0.00183 0.00088 0.18237 D82 -2.96154 0.00007 -0.00086 0.00196 0.00109 -2.96045 D83 -3.13702 -0.00002 -0.00041 -0.00262 -0.00302 -3.14004 D84 0.01815 -0.00003 -0.00099 -0.00508 -0.00607 0.01209 D85 0.00601 -0.00002 -0.00049 -0.00274 -0.00323 0.00278 D86 -3.12200 -0.00002 -0.00107 -0.00520 -0.00628 -3.12827 D87 3.13752 0.00001 0.00046 0.00229 0.00275 3.14027 D88 -0.00191 0.00002 0.00082 0.00420 0.00503 0.00312 D89 -0.00548 0.00001 0.00053 0.00241 0.00295 -0.00253 D90 3.13828 0.00002 0.00090 0.00432 0.00523 -3.13968 D91 -0.00219 0.00001 0.00010 0.00101 0.00111 -0.00108 D92 -3.13935 0.00001 -0.00015 -0.00008 -0.00022 -3.13957 D93 3.12608 0.00002 0.00068 0.00347 0.00415 3.13023 D94 -0.01108 0.00002 0.00043 0.00238 0.00281 -0.00826 D95 -0.00223 0.00000 0.00025 0.00109 0.00133 -0.00091 D96 3.14092 0.00001 -0.00008 0.00008 -0.00000 3.14092 D97 3.13494 0.00001 0.00049 0.00215 0.00264 3.13758 D98 -0.00509 0.00001 0.00016 0.00115 0.00131 -0.00378 D99 0.00276 -0.00001 -0.00020 -0.00140 -0.00160 0.00116 D100 -3.14108 -0.00001 -0.00047 -0.00202 -0.00249 3.13962 D101 -3.14040 -0.00002 0.00013 -0.00040 -0.00027 -3.14067 D102 -0.00105 -0.00001 -0.00014 -0.00102 -0.00116 -0.00221 D103 0.00113 0.00001 -0.00019 -0.00037 -0.00055 0.00058 D104 3.14053 -0.00000 -0.00056 -0.00228 -0.00283 3.13770 D105 -3.13820 -0.00000 0.00008 0.00025 0.00032 -3.13788 D106 0.00120 -0.00001 -0.00030 -0.00167 -0.00196 -0.00076 Item Value Threshold Converged? Maximum Force 0.004830 0.000002 NO RMS Force 0.000811 0.000001 NO Maximum Displacement 0.680548 0.000006 NO RMS Displacement 0.104474 0.000004 NO Predicted change in Energy=-1.193865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171832 5.325661 7.763882 2 9 0 0.114736 7.491398 1.096571 3 9 0 2.693552 10.117722 5.113672 4 8 0 2.663111 5.874872 5.057704 5 1 0 1.720409 5.678585 5.015495 6 7 0 4.850774 6.152095 1.571371 7 7 0 4.855983 8.165748 2.595556 8 7 0 4.672733 7.174269 3.497033 9 7 0 1.856920 7.720598 8.759411 10 7 0 -0.023573 9.166069 15.977781 11 6 0 4.960034 7.503260 1.458256 12 6 0 4.661260 5.985774 2.871115 13 6 0 4.377397 7.460055 4.878594 14 6 0 2.865264 7.266182 5.159521 15 6 0 2.025597 8.080181 4.115293 16 6 0 1.386387 7.406576 3.073063 17 6 0 0.705038 8.151571 2.120644 18 6 0 0.590221 9.544324 2.215666 19 6 0 1.253497 10.216928 3.233295 20 6 0 1.968771 9.475627 4.138017 21 6 0 2.510425 7.805293 6.483060 22 6 0 2.161551 7.092672 7.612837 23 6 0 1.768765 5.500013 9.383413 24 6 0 1.642124 6.852406 9.753356 25 6 0 1.288586 7.332822 11.096078 26 6 0 1.254491 6.460259 12.194098 27 6 0 0.916893 6.931125 13.453450 28 6 0 0.610278 8.289714 13.622096 29 6 0 0.643065 9.173343 12.532203 30 6 0 0.981503 8.690490 11.279368 31 6 0 0.260918 8.780118 14.917542 32 1 0 5.132350 8.010358 0.518674 33 1 0 4.521810 5.055996 3.400196 34 1 0 1.442035 6.330792 2.962200 35 1 0 -0.052669 10.053218 1.496338 36 1 0 2.532811 8.883902 6.603701 37 1 0 1.630152 4.624402 10.003745 38 1 0 1.499306 5.410809 12.080724 39 1 0 0.893185 6.255017 14.300384 40 1 0 0.403097 10.221738 12.669778 41 1 0 1.006855 9.362096 10.429057 42 1 0 4.687203 8.480013 5.087727 43 1 0 4.930324 6.771912 5.519037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.305827 0.000000 3 F 5.500877 5.448392 0.000000 4 O 2.804708 4.979754 4.243328 0.000000 5 H 2.807484 4.606783 4.545612 0.963846 0.000000 6 N 6.797566 4.944616 5.738266 4.125195 4.678182 7 N 6.479378 5.018080 3.850612 4.014843 4.676955 8 N 5.279948 5.161214 3.898024 2.857044 3.641293 9 N 2.612656 7.861734 4.442698 4.214177 4.266774 10 N 9.329345 14.975783 11.239096 11.717437 11.635108 11 C 7.230278 4.858794 5.033331 4.569849 5.145732 12 C 5.529210 5.107523 5.096462 2.964130 3.652579 13 C 4.212486 5.698680 3.154962 2.341722 3.201869 14 C 3.321018 4.911588 2.857073 1.409601 1.962626 15 C 4.573944 3.620875 2.365270 2.481522 2.582861 16 C 5.191427 2.351769 3.636355 2.813350 2.621176 17 C 6.479458 1.353888 4.096114 4.200443 3.940406 18 C 7.147119 2.385994 3.626462 5.083201 4.905131 19 C 6.730086 3.645666 2.370532 4.916190 4.898041 20 C 5.514558 4.077377 1.374590 3.780658 3.905021 21 C 2.811357 5.903568 2.693712 2.404470 2.701992 22 C 1.773485 6.841795 3.959770 2.874597 2.990056 23 C 1.678017 8.681773 6.356820 4.433073 4.371834 24 C 2.563113 8.813691 5.770135 4.903788 4.881732 25 C 3.989029 10.069420 6.746760 6.362146 6.316364 26 C 4.664294 11.203455 8.098170 7.297603 7.236051 27 C 6.043474 12.395557 9.102902 8.640226 8.568173 28 C 6.748535 12.560718 8.948459 9.132053 9.062227 29 C 6.314956 11.570729 7.754415 8.415975 8.359121 30 C 5.009751 10.289727 6.556212 7.033109 6.989540 31 C 8.170663 13.881694 10.189346 10.555918 10.478557 32 H 8.274376 5.077375 5.612729 5.591085 6.107366 33 H 4.963554 5.537163 5.647973 2.621574 3.293122 34 H 4.959742 2.566963 4.531663 2.467798 2.172300 35 H 8.159675 2.598223 4.542135 6.125141 5.887757 36 H 3.759974 6.173706 1.941220 3.385461 3.668304 37 H 2.408769 9.479130 7.431029 5.205190 5.099224 38 H 4.369745 11.264880 8.492413 7.133906 7.073758 39 H 6.724917 13.284402 10.127068 9.418296 9.339472 40 H 7.153168 11.894412 7.896312 9.052435 8.997978 41 H 4.975253 9.559847 5.627542 6.614783 6.586658 42 H 4.841366 6.149321 2.580196 3.299183 4.081064 43 H 3.839303 6.577672 4.044987 2.481484 3.428189 6 7 8 9 10 6 N 0.000000 7 N 2.259155 0.000000 8 N 2.187399 1.352506 0.000000 9 N 7.943002 6.869180 5.993320 0.000000 10 N 15.504449 14.279168 13.483012 7.598059 0.000000 11 C 1.360286 1.320291 2.085040 7.936209 15.440786 12 C 1.323976 2.205932 1.343289 6.748775 14.277486 13 C 3.587836 2.437069 1.441390 4.634806 12.061135 14 C 4.249502 3.368397 2.457490 3.765960 11.357363 15 C 4.262708 3.213721 2.865353 4.661071 12.087054 16 C 3.978791 3.583636 3.321714 5.714417 13.100211 17 C 4.635378 4.178048 4.311863 6.751725 13.913314 18 C 5.484036 4.499057 4.891417 6.910217 13.780988 19 C 5.676730 4.194276 4.584594 6.093746 12.851348 20 C 5.093082 3.525757 3.608118 4.944686 12.010215 21 C 5.686386 4.554586 3.740337 2.369813 9.920816 22 C 6.679514 5.795218 4.822087 1.342283 8.890783 23 C 8.423300 7.919094 6.773893 2.308279 7.754878 24 C 8.816504 7.955366 6.959149 1.337095 6.846244 25 C 10.237350 9.256292 8.320039 2.435854 5.377135 26 C 11.219204 10.392855 9.371932 3.707890 4.824014 27 C 12.540579 11.616135 10.644045 4.851899 3.500242 28 C 12.952651 11.816342 10.966523 5.052100 2.592107 29 C 12.123225 10.839782 10.093008 4.221122 3.509482 30 C 10.754530 9.523421 8.745790 2.838526 4.828192 31 C 14.355960 13.165235 12.347910 6.449216 1.163614 32 H 2.154205 2.100944 3.127446 8.872550 16.337172 33 H 2.157371 3.229500 2.125850 6.551559 13.991027 34 H 3.685897 3.893139 3.381554 5.975897 13.401200 35 H 6.266430 5.372680 5.883923 7.863832 14.508620 36 H 6.177383 4.688080 4.141677 2.541100 9.720499 37 H 9.154844 8.822039 7.622100 3.344581 7.684442 38 H 11.055693 10.431940 9.319881 4.061298 5.622116 39 H 13.330449 12.504306 11.482264 5.811979 3.482575 40 H 12.630062 11.204697 10.566745 4.864183 3.498481 41 H 10.175383 8.809697 8.141142 2.490953 5.646995 42 H 4.220274 2.517571 2.058028 4.697710 11.885090 43 H 3.996820 3.239606 2.077678 4.565725 11.817716 11 12 13 14 15 11 C 0.000000 12 C 2.094803 0.000000 13 C 3.469876 2.506801 0.000000 14 C 4.259535 3.178340 1.550179 0.000000 15 C 4.000451 3.589044 2.549146 1.567816 0.000000 16 C 3.922742 3.575507 3.494129 2.561268 1.395914 17 C 4.354774 4.572261 4.644426 3.832135 2.393239 18 C 4.882098 5.446673 5.077210 4.362572 2.795103 19 C 4.924751 5.444877 4.479520 3.874925 2.437159 20 C 4.474261 4.586242 3.226835 2.593997 1.396788 21 C 5.598255 4.580708 2.485777 1.472517 2.432476 22 C 6.773400 5.473362 3.538506 2.558139 3.636822 23 C 8.775267 7.142304 5.562384 4.707751 5.871654 24 C 8.957724 7.565148 5.622656 4.771854 5.782926 25 C 10.314852 8.991077 6.943633 6.142723 7.059255 26 C 11.405139 9.937264 8.016778 7.261499 8.275617 27 C 12.671188 11.264980 9.261912 8.526293 9.473687 28 C 12.942097 11.717601 9.556586 8.817468 9.613861 29 C 12.002404 10.938149 8.686675 7.932961 8.599464 30 C 10.662667 9.568428 7.349557 6.559705 7.265438 31 C 14.313087 13.125844 10.930163 10.212424 10.967799 32 H 1.081507 3.139243 4.458889 5.218328 4.753152 33 H 3.154722 1.078823 2.825954 3.274797 3.985992 34 H 4.001605 3.238941 3.682954 2.780064 2.174978 35 H 5.624139 6.376146 6.147326 5.449845 3.882137 36 H 5.854331 5.182821 2.899281 2.193900 2.663721 37 H 9.612560 7.868631 6.469579 5.654291 6.839053 38 H 11.366258 9.754252 8.022064 7.294608 8.417282 39 H 13.528401 12.037403 10.117410 9.405686 10.409115 40 H 12.403791 11.493004 9.171941 8.438100 8.966493 41 H 9.977884 9.048575 6.766532 5.967792 6.522634 42 H 3.768493 3.336955 1.086292 2.190435 2.861755 43 H 4.126221 2.775230 1.090614 2.153609 3.481309 16 17 18 19 20 16 C 0.000000 17 C 1.387932 0.000000 18 C 2.437002 1.400705 0.000000 19 C 2.818051 2.409252 1.388488 0.000000 20 C 2.398806 2.723956 2.366548 1.371009 0.000000 21 C 3.612549 4.733920 4.992200 4.237549 2.929613 22 C 4.616163 5.779868 6.132628 5.455816 4.217821 23 C 6.603159 7.804491 8.313965 7.767802 6.584808 24 C 6.708115 7.798990 8.072775 7.347260 6.206450 25 C 8.023949 9.031571 9.178244 8.375121 7.312241 26 C 9.170942 10.229218 10.465267 9.716406 8.631517 27 C 10.401870 11.400301 11.542241 10.740642 9.713817 28 C 10.614347 11.502671 11.475238 10.585607 9.653996 29 C 9.651390 10.461760 10.323341 9.377174 8.503601 30 C 8.315997 9.178730 9.112235 8.194101 7.251899 31 C 11.976852 12.820020 12.729105 11.814029 10.936118 32 H 4.574024 4.710344 5.085643 5.223372 5.025424 33 H 3.932317 5.078147 6.083222 6.111050 5.157085 34 H 1.082912 2.136964 3.407299 3.900140 3.398527 35 H 3.400244 2.140126 1.090740 2.179424 3.376136 36 H 3.995270 4.896413 4.844034 3.843598 2.597668 37 H 7.472232 8.685622 9.270451 8.789608 7.619437 38 H 9.226798 10.360783 10.734606 10.071555 8.934750 39 H 11.296994 12.327951 12.528039 11.760402 10.714613 40 H 10.049325 10.754580 10.477708 9.474726 8.706260 41 H 7.620941 8.401558 8.225970 7.250556 6.365167 42 H 4.013293 4.976855 5.115345 4.271549 3.046814 43 H 4.352594 5.595139 6.118417 5.532794 4.241237 21 22 23 24 25 21 C 0.000000 22 C 1.380557 0.000000 23 C 3.778416 2.413666 0.000000 24 C 3.515221 2.215706 1.407787 0.000000 25 C 4.795420 3.598987 2.554013 1.469248 0.000000 26 C 6.000203 4.712818 3.014382 2.502251 1.402917 27 C 7.203461 5.973946 4.397610 3.771320 2.420067 28 C 7.403449 6.320644 5.204897 4.254140 2.785051 29 C 6.476938 5.552941 4.967438 3.755910 2.422121 30 C 5.111336 4.170011 3.793887 2.478647 1.403979 31 C 8.783568 7.734249 6.607517 5.682660 4.213592 32 H 6.518469 7.745640 9.808116 9.939913 11.274531 33 H 4.594383 5.240726 6.601158 7.202938 8.652414 34 H 3.963845 4.767242 6.482972 6.814097 8.196803 35 H 6.040695 7.146968 9.287370 9.016421 10.067498 36 H 1.085565 2.089185 4.445365 3.852353 4.912778 37 H 4.825782 3.477238 1.081998 2.242061 2.940306 38 H 6.171691 4.819673 2.712205 2.741395 2.169808 39 H 8.131998 6.858113 5.051067 4.646854 3.403761 40 H 6.968179 6.201280 5.912693 4.625268 3.406825 41 H 4.500583 3.796670 4.073030 2.675572 2.154586 42 H 2.672184 3.831424 5.987537 5.804283 6.997637 43 H 2.802344 3.486114 5.152337 5.361734 6.684329 26 27 28 29 30 26 C 0.000000 27 C 1.386238 0.000000 28 C 2.408546 1.402931 0.000000 29 C 2.801603 2.439512 1.403475 0.000000 30 C 2.425940 2.797530 2.405577 1.384660 0.000000 31 C 3.712962 2.447988 1.428542 2.447551 3.709931 32 H 12.399843 13.647097 13.864589 12.877543 11.553556 33 H 9.485781 10.843406 11.412460 10.742009 9.371482 34 H 9.234710 10.521526 10.870261 10.015159 8.657688 35 H 11.360461 12.395968 12.271244 11.092724 9.931476 36 H 6.225808 7.303670 7.301168 6.229130 4.930095 37 H 2.882558 4.210722 5.250439 5.297198 4.310573 38 H 1.083574 2.129540 3.384418 3.885054 3.415641 39 H 2.146884 1.083966 2.163355 3.421353 3.881478 40 H 3.885855 3.421442 2.163920 1.084271 2.147676 41 H 3.405489 3.881323 3.391574 2.142708 1.083848 42 H 8.146375 9.305892 9.460073 8.500352 7.218929 43 H 7.626618 8.893137 9.307313 8.563408 7.242620 31 32 33 34 35 31 C 0.000000 32 H 15.220079 0.000000 33 H 12.832519 4.171832 0.000000 34 H 12.260688 4.733940 3.361838 0.000000 35 H 13.485097 5.658050 7.037240 4.270755 0.000000 36 H 8.619294 6.674446 5.373213 4.579159 5.842701 37 H 6.579528 10.662864 7.221829 7.247794 10.231319 38 H 4.575302 12.395067 9.198532 9.164996 11.661467 39 H 2.675216 14.525402 11.550700 11.351714 13.388972 40 H 2.674122 13.225180 11.383051 10.509802 11.184001 41 H 4.587115 10.819547 8.961154 8.070449 9.021845 42 H 10.784588 4.614648 3.820864 4.434877 6.151377 43 H 10.684950 5.155405 2.756944 4.347432 7.195783 36 37 38 39 40 36 H 0.000000 37 H 5.524349 0.000000 38 H 6.567214 2.224725 0.000000 39 H 8.296888 4.654368 2.450910 0.000000 40 H 6.566794 6.320093 4.969275 4.316705 0.000000 41 H 4.146150 4.797410 4.310822 4.965284 2.474741 42 H 2.665091 6.955467 8.275549 10.208733 8.881142 43 H 3.374176 5.967875 7.528627 9.678726 9.139485 41 42 43 41 H 0.000000 42 H 6.546208 0.000000 43 H 6.797864 1.778411 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3418855 0.0582894 0.0549730 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7386383416 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.6940461237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.06D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.026531 0.001396 0.000127 Rot= 0.999999 -0.000366 0.000039 -0.001371 Ang= -0.16 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3057 2901. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3220 1013. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.58857785 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022808 -0.000324144 -0.001906100 2 9 -0.000219088 0.001589105 0.002030604 3 9 0.004842475 0.005516146 -0.002675986 4 8 0.003066783 0.000428861 -0.000412920 5 1 -0.003798458 0.001091832 -0.001104999 6 7 -0.000456587 -0.001125879 0.001362721 7 7 -0.000875062 0.002447995 0.002015447 8 7 0.000322635 0.002738165 0.000092997 9 7 -0.000630829 -0.002172690 0.001723127 10 7 0.000362394 -0.000007689 -0.001558467 11 6 -0.000334440 -0.003047399 0.003485252 12 6 0.001571726 -0.000016528 -0.004947104 13 6 -0.001120777 -0.000506144 -0.003432919 14 6 -0.002229204 0.003871212 -0.001075727 15 6 0.001376024 0.000274357 0.001727170 16 6 -0.000031879 -0.000806889 0.000352549 17 6 0.000508230 0.001590013 -0.001710156 18 6 0.000967084 -0.002048409 -0.000874357 19 6 -0.001428468 -0.001570652 -0.001004790 20 6 -0.001804344 -0.002990546 -0.001549869 21 6 -0.000272659 -0.003474879 0.006716216 22 6 0.002177369 0.001739834 -0.003508387 23 6 -0.000451446 -0.000252663 0.002829005 24 6 -0.000346446 0.000399308 0.000495334 25 6 0.000093876 -0.000696050 -0.000337830 26 6 -0.000455277 0.002095244 -0.000360280 27 6 -0.000121185 0.001516401 -0.001108003 28 6 -0.000192724 0.000704836 0.000455317 29 6 0.000393348 -0.002445103 0.000311975 30 6 0.000308203 -0.001083650 -0.000428994 31 6 -0.000602773 -0.000273001 0.002959980 32 1 -0.000182341 -0.000044328 0.000094293 33 1 -0.000291735 -0.000728711 -0.000439947 34 1 0.000664566 -0.000731204 0.000290687 35 1 -0.000059407 0.000087370 -0.000073267 36 1 -0.000971957 -0.002875965 0.000236199 37 1 -0.000334920 0.000226533 0.000718906 38 1 0.000385952 -0.000722753 -0.000449144 39 1 -0.000194686 0.000254033 0.000873075 40 1 -0.000160221 0.000274420 0.000639010 41 1 0.000329732 -0.000231329 -0.000898493 42 1 -0.000587427 0.001946201 -0.000486912 43 1 0.000761134 -0.000615260 0.000934788 ------------------------------------------------------------------- Cartesian Forces: Max 0.006716216 RMS 0.001727055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013219108 RMS 0.002249917 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.90D-03 DEPred=-1.19D-03 R=-1.59D+00 Trust test=-1.59D+00 RLast= 4.44D-01 DXMaxT set to 2.40D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00782 0.01139 0.01166 0.01214 Eigenvalues --- 0.01421 0.01488 0.01541 0.01585 0.01690 Eigenvalues --- 0.01705 0.01714 0.01792 0.01829 0.01931 Eigenvalues --- 0.02021 0.02060 0.02065 0.02088 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02185 Eigenvalues --- 0.02196 0.02200 0.02206 0.02243 0.02254 Eigenvalues --- 0.02271 0.02317 0.02439 0.02457 0.02518 Eigenvalues --- 0.02552 0.03007 0.04577 0.05516 0.06430 Eigenvalues --- 0.06760 0.07298 0.09158 0.11175 0.12624 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16129 Eigenvalues --- 0.16308 0.17054 0.19386 0.22001 0.22020 Eigenvalues --- 0.22076 0.22977 0.23453 0.23521 0.23660 Eigenvalues --- 0.23794 0.24062 0.24523 0.24849 0.24957 Eigenvalues --- 0.24981 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.26041 0.27089 0.27681 0.27932 0.33592 Eigenvalues --- 0.34228 0.34400 0.34892 0.34993 0.35254 Eigenvalues --- 0.35299 0.35314 0.35379 0.35467 0.35530 Eigenvalues --- 0.35733 0.35770 0.35827 0.35946 0.37523 Eigenvalues --- 0.40117 0.41005 0.41521 0.42206 0.42349 Eigenvalues --- 0.43067 0.43618 0.44356 0.45318 0.45459 Eigenvalues --- 0.46366 0.46510 0.46662 0.47035 0.47529 Eigenvalues --- 0.48165 0.48372 0.51501 0.51824 0.52254 Eigenvalues --- 0.53671 0.53875 0.54093 0.55542 0.56788 Eigenvalues --- 0.59625 0.63136 1.26225 RFO step: Lambda=-7.88190312D-04 EMin= 2.30174387D-03 Quartic linear search produced a step of -0.72353. Iteration 1 RMS(Cart)= 0.09478432 RMS(Int)= 0.00449956 Iteration 2 RMS(Cart)= 0.00751652 RMS(Int)= 0.00005251 Iteration 3 RMS(Cart)= 0.00004335 RMS(Int)= 0.00004808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35140 0.00117 0.00936 -0.00777 0.00160 3.35300 R2 3.17099 0.00325 0.01949 -0.01358 0.00590 3.17690 R3 2.55848 -0.00222 -0.01086 0.00837 -0.00250 2.55598 R4 2.59760 0.00323 -0.01436 0.01595 0.00158 2.59918 R5 1.82140 0.00354 0.00506 -0.00179 0.00327 1.82467 R6 2.66376 -0.00129 0.00612 -0.00822 -0.00210 2.66166 R7 2.57057 -0.00074 -0.00049 -0.00046 -0.00093 2.56964 R8 2.50195 -0.00397 -0.00536 -0.00012 -0.00549 2.49647 R9 2.55587 -0.00240 0.00088 -0.00470 -0.00384 2.55202 R10 2.49499 0.00022 -0.00086 0.00088 0.00004 2.49503 R11 2.53845 0.00289 0.00483 -0.00071 0.00410 2.54255 R12 2.72383 -0.00169 -0.00419 0.00146 -0.00273 2.72110 R13 2.53655 0.00165 -0.00545 0.00730 0.00185 2.53840 R14 2.52674 0.00037 0.00726 -0.00632 0.00094 2.52768 R15 2.19891 -0.00151 -0.00085 0.00012 -0.00073 2.19818 R16 2.04375 -0.00013 0.00025 -0.00090 -0.00065 2.04310 R17 2.03868 0.00045 0.00133 -0.00077 0.00056 2.03924 R18 2.92941 -0.00079 -0.00314 0.00230 -0.00084 2.92858 R19 2.05279 0.00157 0.00227 -0.00100 0.00126 2.05406 R20 2.06096 0.00132 0.00254 0.00006 0.00259 2.06355 R21 2.96274 0.00021 0.00192 -0.00548 -0.00356 2.95919 R22 2.78265 0.00413 -0.00006 0.00310 0.00304 2.78569 R23 2.63789 0.00083 0.00059 0.00164 0.00229 2.64018 R24 2.63955 0.00283 0.00051 -0.00159 -0.00112 2.63842 R25 2.62281 -0.00005 0.00138 -0.00138 0.00010 2.62291 R26 2.04641 0.00073 0.00099 -0.00061 0.00037 2.04678 R27 2.64695 -0.00403 0.00247 -0.00804 -0.00553 2.64142 R28 2.62386 -0.00157 -0.01648 0.01454 -0.00199 2.62187 R29 2.06120 0.00012 -0.00127 0.00130 0.00003 2.06123 R30 2.59083 0.00105 -0.00795 0.00892 0.00088 2.59171 R31 2.60887 0.00073 0.00599 -0.00468 0.00130 2.61018 R32 2.05142 -0.00285 -0.00127 -0.00030 -0.00157 2.04985 R33 2.66033 -0.00077 -0.01247 0.01099 -0.00149 2.65884 R34 2.04468 0.00027 0.00001 0.00064 0.00065 2.04533 R35 2.77648 -0.00014 0.00051 -0.00070 -0.00019 2.77629 R36 2.65113 -0.00085 -0.00088 -0.00031 -0.00119 2.64994 R37 2.65314 -0.00152 -0.00091 -0.00149 -0.00239 2.65074 R38 2.61961 0.00104 -0.00022 0.00186 0.00164 2.62125 R39 2.04766 0.00083 0.00212 -0.00068 0.00144 2.04910 R40 2.65116 -0.00135 -0.00053 -0.00155 -0.00208 2.64908 R41 2.04840 0.00053 0.00139 -0.00047 0.00091 2.04931 R42 2.65218 -0.00074 -0.00109 -0.00005 -0.00114 2.65104 R43 2.69955 0.00123 0.00095 0.00104 0.00198 2.70153 R44 2.61663 0.00142 0.00089 0.00125 0.00214 2.61876 R45 2.04898 0.00038 0.00128 -0.00065 0.00063 2.04961 R46 2.04818 0.00057 0.00098 0.00007 0.00105 2.04923 A1 1.54808 0.00129 -0.00043 0.00391 0.00345 1.55153 A2 1.92243 -0.00325 -0.01602 0.00482 -0.01120 1.91123 A3 1.79047 -0.00152 0.00050 -0.00926 -0.00876 1.78171 A4 1.78952 -0.00265 0.00002 -0.01098 -0.01099 1.77854 A5 1.91684 0.00074 -0.00254 0.00681 0.00431 1.92114 A6 2.11914 -0.00275 -0.00690 -0.00089 -0.00770 2.11143 A7 2.23991 0.00200 0.00694 -0.00346 0.00359 2.24350 A8 1.94731 0.00243 0.00432 0.00178 0.00606 1.95338 A9 2.00474 0.00296 0.00085 0.01215 0.01302 2.01775 A10 2.15409 -0.00147 -0.00083 -0.00551 -0.00635 2.14774 A11 2.12427 -0.00148 0.00002 -0.00666 -0.00665 2.11762 A12 1.92310 0.00046 0.00115 0.00129 0.00241 1.92551 A13 2.22461 -0.00097 -0.00288 -0.00181 -0.00468 2.21993 A14 2.13544 0.00051 0.00175 0.00051 0.00228 2.13772 A15 1.92706 0.00109 0.00404 -0.00170 0.00231 1.92937 A16 1.88836 -0.00070 -0.00320 -0.00467 -0.00789 1.88048 A17 1.91121 0.00012 0.00338 0.00129 0.00465 1.91586 A18 1.93985 -0.00138 -0.00609 -0.00116 -0.00726 1.93259 A19 1.88516 0.00040 0.00007 0.00531 0.00537 1.89053 A20 1.91218 0.00048 0.00194 0.00100 0.00296 1.91515 A21 1.82373 0.00501 0.00137 0.00155 0.00299 1.82672 A22 1.96876 -0.00407 -0.01430 0.00642 -0.00782 1.96094 A23 1.97331 -0.00522 -0.00778 -0.00476 -0.01249 1.96081 A24 1.91430 -0.00563 -0.00753 0.00211 -0.00529 1.90901 A25 1.93067 -0.00040 0.01820 -0.01219 0.00599 1.93666 A26 1.85408 0.00975 0.00986 0.00630 0.01619 1.87028 A27 2.08517 -0.01111 -0.00419 -0.00110 -0.00522 2.07995 A28 2.12898 0.01322 -0.00505 0.01121 0.00623 2.13521 A29 2.06645 -0.00221 0.00719 -0.00954 -0.00223 2.06422 A30 2.06931 0.00194 0.00725 -0.00413 0.00335 2.07266 A31 2.13209 -0.00162 -0.00317 0.00385 0.00067 2.13276 A32 2.08083 -0.00030 -0.00500 0.00099 -0.00403 2.07680 A33 2.06162 0.00075 0.00518 -0.00241 0.00268 2.06430 A34 2.09488 -0.00105 -0.00071 -0.00158 -0.00238 2.09249 A35 2.12634 0.00028 -0.00485 0.00381 -0.00092 2.12543 A36 2.08544 -0.00068 -0.02143 0.01906 -0.00236 2.08308 A37 2.05724 0.00039 0.01207 -0.01108 0.00103 2.05827 A38 2.13992 0.00030 0.00886 -0.00777 0.00113 2.14104 A39 2.06115 0.00269 0.04567 -0.03927 0.00617 2.06732 A40 2.04515 0.00658 0.01643 -0.01225 0.00422 2.04937 A41 2.08391 -0.00460 0.01758 -0.01870 -0.00106 2.08285 A42 2.15396 -0.00206 -0.03497 0.03082 -0.00430 2.14966 A43 2.22366 -0.00250 0.00156 -0.00608 -0.00453 2.21914 A44 2.04732 0.00206 0.00187 -0.00060 0.00127 2.04858 A45 2.01213 0.00045 -0.00337 0.00669 0.00333 2.01545 A46 1.97650 -0.00267 -0.00388 -0.00240 -0.00628 1.97022 A47 2.19264 0.00081 0.00053 -0.00028 0.00025 2.19289 A48 2.11170 0.00189 0.00388 0.00267 0.00656 2.11826 A49 1.95524 -0.00091 -0.00373 0.00127 -0.00249 1.95276 A50 2.09443 0.00124 0.00382 0.00050 0.00435 2.09877 A51 2.23347 -0.00033 -0.00028 -0.00157 -0.00182 2.23165 A52 1.99761 -0.00014 0.00366 -0.00454 -0.00093 1.99668 A53 2.10098 -0.00009 -0.00589 0.00585 -0.00003 2.10094 A54 2.18452 0.00023 0.00225 -0.00144 0.00082 2.18533 A55 2.11501 0.00146 0.00377 0.00036 0.00412 2.11913 A56 2.08075 -0.00055 0.00016 -0.00172 -0.00156 2.07919 A57 2.08743 -0.00091 -0.00393 0.00137 -0.00256 2.08487 A58 2.10097 0.00065 0.00259 -0.00087 0.00172 2.10269 A59 2.11180 -0.00073 -0.00408 0.00154 -0.00254 2.10926 A60 2.07037 0.00008 0.00147 -0.00067 0.00081 2.07118 A61 2.08446 0.00069 0.00250 -0.00068 0.00183 2.08628 A62 2.09818 0.00044 0.00242 -0.00013 0.00229 2.10047 A63 2.10055 -0.00113 -0.00493 0.00081 -0.00412 2.09643 A64 2.10743 -0.00161 -0.00589 0.00152 -0.00437 2.10306 A65 2.08851 0.00036 0.00174 -0.00013 0.00160 2.09012 A66 2.08724 0.00125 0.00416 -0.00139 0.00277 2.09001 A67 2.08150 0.00119 0.00429 -0.00097 0.00333 2.08483 A68 2.10026 -0.00121 -0.00506 0.00087 -0.00419 2.09606 A69 2.10142 0.00002 0.00077 0.00009 0.00087 2.10229 A70 2.10458 -0.00001 0.00043 -0.00038 0.00006 2.10464 A71 2.08481 -0.00081 -0.00477 0.00153 -0.00324 2.08157 A72 2.09379 0.00082 0.00434 -0.00116 0.00318 2.09697 A73 3.12928 0.00115 0.01156 -0.00810 0.00347 3.13275 A74 3.13987 0.00010 0.00147 -0.00210 -0.00063 3.13924 D1 -0.00451 -0.00014 -0.00683 0.02017 0.01332 0.00881 D2 3.06358 0.00036 0.00229 0.02003 0.02230 3.08588 D3 -0.00050 0.00011 0.00619 -0.02226 -0.01611 -0.01660 D4 3.13173 -0.00005 -0.00447 -0.00181 -0.00626 3.12546 D5 -2.91351 0.00250 0.01197 -0.00464 0.00735 -2.90617 D6 -0.83521 -0.00331 -0.00360 0.00228 -0.00129 -0.83650 D7 1.26906 0.00262 -0.00676 0.01181 0.00500 1.27407 D8 0.00470 -0.00009 -0.00210 0.00540 0.00328 0.00798 D9 3.13232 0.00015 0.00102 0.00366 0.00469 3.13701 D10 -0.01152 0.00007 0.00015 -0.00236 -0.00218 -0.01371 D11 3.13873 -0.00023 -0.00392 -0.00097 -0.00484 3.13390 D12 -0.01096 -0.00004 -0.00278 0.00412 0.00131 -0.00965 D13 -3.03323 -0.00015 0.01494 -0.01575 -0.00065 -3.03388 D14 0.00381 0.00009 0.00309 -0.00599 -0.00289 0.00092 D15 -3.12407 -0.00015 0.00003 -0.00430 -0.00427 -3.12834 D16 0.01487 0.00001 0.00172 -0.00100 0.00073 0.01560 D17 -3.13487 0.00028 0.00553 -0.00232 0.00320 -3.13167 D18 3.02658 -0.00029 -0.01913 0.02094 0.00190 3.02847 D19 -0.12316 -0.00002 -0.01532 0.01962 0.00436 -0.11879 D20 1.77582 -0.00121 -0.02909 0.01511 -0.01397 1.76184 D21 -0.35062 0.00026 -0.02201 0.02059 -0.00144 -0.35205 D22 -2.43384 0.00003 -0.02440 0.02140 -0.00301 -2.43685 D23 -1.22252 -0.00115 -0.00662 -0.00954 -0.01615 -1.23867 D24 2.93424 0.00032 0.00045 -0.00407 -0.00361 2.93062 D25 0.85102 0.00008 -0.00194 -0.00326 -0.00519 0.84583 D26 0.00841 0.00015 0.00549 -0.01190 -0.00643 0.00198 D27 -3.06349 -0.00029 -0.00304 -0.01164 -0.01470 -3.07820 D28 -0.00891 -0.00008 -0.00073 -0.00541 -0.00615 -0.01506 D29 -3.13724 -0.00005 -0.00253 0.00499 0.00245 -3.13479 D30 1.20705 0.00031 -0.00539 0.02984 0.02448 1.23154 D31 -0.90774 0.00515 0.01446 0.02027 0.03473 -0.87300 D32 -2.94727 -0.00312 -0.00390 0.01850 0.01456 -2.93270 D33 -2.98039 -0.00075 -0.01072 0.02210 0.01142 -2.96897 D34 1.18800 0.00410 0.00913 0.01252 0.02167 1.20967 D35 -0.85152 -0.00418 -0.00924 0.01076 0.00149 -0.85003 D36 -0.88227 -0.00073 -0.01194 0.02601 0.01409 -0.86818 D37 -2.99706 0.00412 0.00791 0.01643 0.02434 -2.97272 D38 1.24659 -0.00416 -0.01046 0.01467 0.00417 1.25076 D39 -0.20006 0.00232 0.10448 0.02694 0.13141 -0.06865 D40 3.01998 0.00394 0.12943 0.01874 0.14829 -3.11492 D41 1.82485 0.00247 0.09311 0.03410 0.12709 1.95194 D42 -1.23830 0.00410 0.11806 0.02590 0.14397 -1.09433 D43 -2.37124 0.00459 0.11647 0.02436 0.14077 -2.23048 D44 0.84879 0.00621 0.14142 0.01616 0.15764 1.00644 D45 0.13121 0.00157 0.00691 -0.01049 -0.00354 0.12767 D46 -3.02470 0.00170 0.01544 -0.01013 0.00533 -3.01936 D47 -1.90724 -0.00115 -0.00195 -0.00128 -0.00330 -1.91054 D48 1.22004 -0.00102 0.00657 -0.00092 0.00557 1.22561 D49 2.29958 0.00004 -0.00911 -0.00095 -0.01000 2.28958 D50 -0.85634 0.00017 -0.00058 -0.00058 -0.00113 -0.85746 D51 -3.08488 -0.00016 0.01643 -0.00819 0.00822 -3.07667 D52 0.00953 0.00040 -0.00186 0.00965 0.00777 0.01729 D53 -0.01892 -0.00101 -0.00840 0.00064 -0.00758 -0.02651 D54 3.07548 -0.00045 -0.02668 0.01847 -0.00803 3.06745 D55 0.00961 0.00324 0.01369 0.01070 0.02448 0.03409 D56 3.13178 -0.00133 -0.01436 0.00286 -0.01143 3.12035 D57 -3.05435 0.00524 0.03909 0.00223 0.04134 -3.01300 D58 0.06783 0.00067 0.01103 -0.00560 0.00544 0.07326 D59 3.11514 0.00110 0.00862 0.01444 0.02312 3.13827 D60 -0.05462 0.00038 -0.00330 0.00715 0.00393 -0.05069 D61 0.01932 0.00060 0.02631 -0.00294 0.02343 0.04275 D62 3.13274 -0.00012 0.01438 -0.01024 0.00424 3.13699 D63 -3.08742 -0.00029 -0.00261 -0.01511 -0.01763 -3.10505 D64 0.09002 -0.00055 0.00938 -0.02116 -0.01174 0.07828 D65 0.08287 0.00042 0.00939 -0.00766 0.00179 0.08465 D66 -3.02288 0.00015 0.02138 -0.01371 0.00767 -3.01520 D67 -0.03464 -0.00065 -0.00595 0.00194 -0.00398 -0.03863 D68 3.06933 -0.00037 -0.01848 0.00826 -0.01017 3.05916 D69 3.08151 -0.00450 -0.03284 -0.00354 -0.03627 3.04524 D70 -0.04025 0.00005 -0.00410 0.00437 0.00024 -0.04002 D71 0.08176 -0.00028 -0.00356 0.00029 -0.00327 0.07849 D72 -3.13863 0.00008 0.00595 -0.00007 0.00589 -3.13274 D73 -3.04576 -0.00041 -0.01195 -0.00002 -0.01198 -3.05775 D74 0.01703 -0.00006 -0.00244 -0.00038 -0.00282 0.01421 D75 0.00550 -0.00006 -0.00465 0.02118 0.01652 0.02202 D76 3.13309 -0.00009 -0.00281 0.01027 0.00744 3.14053 D77 -3.12580 0.00011 0.00700 -0.00130 0.00571 -3.12009 D78 0.00180 0.00008 0.00884 -0.01222 -0.00337 -0.00158 D79 -2.97399 -0.00000 0.00136 -0.00614 -0.00478 -2.97877 D80 0.16637 -0.00005 0.00121 -0.00688 -0.00567 0.16070 D81 0.18237 0.00003 -0.00064 0.00545 0.00482 0.18719 D82 -2.96045 -0.00002 -0.00079 0.00471 0.00392 -2.95653 D83 -3.14004 -0.00001 0.00218 -0.00236 -0.00018 -3.14022 D84 0.01209 0.00005 0.00439 -0.00313 0.00126 0.01335 D85 0.00278 0.00004 0.00234 -0.00162 0.00072 0.00350 D86 -3.12827 0.00009 0.00454 -0.00238 0.00216 -3.12611 D87 3.14027 0.00000 -0.00199 0.00173 -0.00026 3.14001 D88 0.00312 -0.00004 -0.00364 0.00266 -0.00098 0.00214 D89 -0.00253 -0.00004 -0.00213 0.00100 -0.00113 -0.00366 D90 -3.13968 -0.00008 -0.00378 0.00193 -0.00186 -3.14153 D91 -0.00108 -0.00001 -0.00080 0.00089 0.00009 -0.00099 D92 -3.13957 0.00002 0.00016 0.00060 0.00076 -3.13881 D93 3.13023 -0.00007 -0.00300 0.00165 -0.00134 3.12888 D94 -0.00826 -0.00004 -0.00204 0.00136 -0.00068 -0.00894 D95 -0.00091 -0.00002 -0.00096 0.00046 -0.00050 -0.00141 D96 3.14092 0.00002 0.00000 0.00063 0.00064 3.14155 D97 3.13758 -0.00004 -0.00191 0.00075 -0.00116 3.13642 D98 -0.00378 -0.00001 -0.00095 0.00093 -0.00002 -0.00380 D99 0.00116 0.00001 0.00116 -0.00107 0.00009 0.00125 D100 3.13962 0.00004 0.00180 -0.00070 0.00111 3.14072 D101 -3.14067 -0.00003 0.00020 -0.00124 -0.00104 3.14147 D102 -0.00221 0.00000 0.00084 -0.00087 -0.00003 -0.00224 D103 0.00058 0.00002 0.00040 0.00033 0.00073 0.00130 D104 3.13770 0.00005 0.00205 -0.00060 0.00144 3.13914 D105 -3.13788 -0.00001 -0.00023 -0.00004 -0.00028 -3.13816 D106 -0.00076 0.00002 0.00142 -0.00098 0.00044 -0.00032 Item Value Threshold Converged? Maximum Force 0.013219 0.000002 NO RMS Force 0.002250 0.000001 NO Maximum Displacement 0.579543 0.000006 NO RMS Displacement 0.097118 0.000004 NO Predicted change in Energy=-8.962421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187967 5.339498 7.761678 2 9 0 -0.124689 7.396750 1.296866 3 9 0 3.000233 10.135121 4.820888 4 8 0 2.678616 5.899085 5.083952 5 1 0 1.731101 5.717499 5.044258 6 7 0 4.851338 6.213848 1.549852 7 7 0 4.845338 8.219818 2.608293 8 7 0 4.680797 7.210868 3.490746 9 7 0 1.877825 7.722691 8.776840 10 7 0 -0.067300 9.141004 15.986214 11 6 0 4.942727 7.567867 1.464309 12 6 0 4.675252 6.029881 2.846149 13 6 0 4.397922 7.477649 4.877199 14 6 0 2.887838 7.289278 5.170190 15 6 0 2.050250 8.084331 4.112606 16 6 0 1.285954 7.379247 3.179511 17 6 0 0.609149 8.089325 2.197563 18 6 0 0.625209 9.486403 2.156274 19 6 0 1.416023 10.184370 3.057621 20 6 0 2.123276 9.473494 3.993243 21 6 0 2.536850 7.827650 6.496842 22 6 0 2.187232 7.108406 7.623028 23 6 0 1.753682 5.498498 9.377956 24 6 0 1.645098 6.847839 9.761535 25 6 0 1.281540 7.320137 11.104350 26 6 0 1.221417 6.442588 12.196462 27 6 0 0.874327 6.909357 13.455717 28 6 0 0.583653 8.269249 13.632733 29 6 0 0.643305 9.157064 12.548175 30 6 0 0.991430 8.679241 11.294816 31 6 0 0.225360 8.755367 14.928513 32 1 0 5.096952 8.090724 0.530634 33 1 0 4.547202 5.089702 3.360123 34 1 0 1.239401 6.297171 3.171154 35 1 0 -0.022984 9.983654 1.433548 36 1 0 2.555265 8.905375 6.618581 37 1 0 1.593988 4.619313 9.988686 38 1 0 1.455088 5.390391 12.077848 39 1 0 0.830977 6.229357 14.299371 40 1 0 0.416327 10.207810 12.692336 41 1 0 1.038805 9.355131 10.448137 42 1 0 4.706265 8.498477 5.087718 43 1 0 4.958992 6.785471 5.508486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167598 0.000000 3 F 5.683839 5.448169 0.000000 4 O 2.779225 4.944041 4.256365 0.000000 5 H 2.781364 4.506305 4.601736 0.965574 0.000000 6 N 6.815043 5.120947 5.431634 4.160487 4.710956 7 N 6.474198 5.205617 3.459534 4.026086 4.679101 8 N 5.287447 5.285864 3.625580 2.875380 3.652979 9 N 2.608898 7.750246 4.767513 4.195739 4.239633 10 N 9.337058 14.792655 11.621641 11.700829 11.605216 11 C 7.225732 5.073068 4.650881 4.583977 5.153099 12 C 5.552085 5.225710 4.853687 3.001904 3.687450 13 C 4.216137 5.768825 3.003143 2.343207 3.199682 14 C 3.317721 4.908106 2.869402 1.408491 1.955604 15 C 4.568239 3.623744 2.368516 2.472581 2.563538 16 C 5.096122 2.352567 3.636992 2.785190 2.537093 17 C 6.404185 1.352566 4.096876 4.172659 3.871434 18 C 7.145600 2.380668 3.627911 5.065238 4.875253 19 C 6.796825 3.639351 2.370918 4.905489 4.898870 20 C 5.594212 4.078807 1.375427 3.778154 3.919940 21 C 2.812904 5.857407 2.889285 2.394936 2.685511 22 C 1.774334 6.741547 4.204041 2.854965 2.965255 23 C 1.681141 8.510913 6.619595 4.410719 4.339287 24 C 2.563050 8.665107 6.087085 4.883449 4.851574 25 C 3.989736 9.908082 7.096474 6.341641 6.284527 26 C 4.671010 11.023775 8.437896 7.280565 7.206911 27 C 6.050800 12.209555 9.459667 8.623372 8.538573 28 C 6.754743 12.386954 9.325769 9.115274 9.032717 29 C 6.314296 11.414047 8.137731 8.394733 8.326025 30 C 5.006860 10.141475 6.933009 7.010756 6.956185 31 C 8.178233 13.703656 10.572026 10.540028 10.449613 32 H 8.265558 5.322992 5.194427 5.602173 6.110151 33 H 5.000208 5.604112 5.475692 2.668014 3.340787 34 H 4.784332 2.565691 4.533433 2.426646 2.021462 35 H 8.154859 2.592508 4.542781 6.108011 5.857825 36 H 3.762586 6.146443 2.223055 3.377585 3.649698 37 H 2.414755 9.285244 7.688160 5.183691 5.066773 38 H 4.378244 11.079294 8.807009 7.118313 7.046601 39 H 6.736075 13.089739 10.478660 9.404616 9.312860 40 H 7.151961 11.749531 8.285019 9.031642 8.965747 41 H 4.966179 9.430521 6.010118 6.588453 6.550843 42 H 4.844692 6.238788 2.379149 3.296697 4.072754 43 H 3.853089 6.629874 3.940772 2.483148 3.431523 6 7 8 9 10 6 N 0.000000 7 N 2.268093 0.000000 8 N 2.188653 1.350473 0.000000 9 N 7.959129 6.863253 6.005115 0.000000 10 N 15.529641 14.281154 13.505798 7.600671 0.000000 11 C 1.359793 1.320312 2.074248 7.930366 15.442178 12 C 1.321073 2.209373 1.345461 6.772319 14.311960 13 C 3.588038 2.428772 1.439946 4.649530 12.087810 14 C 4.256609 3.355745 2.457922 3.770397 11.364335 15 C 4.232316 3.177078 2.840673 4.681409 12.107153 16 C 4.089732 3.701630 3.413236 5.639003 12.997950 17 C 4.683279 4.258054 4.361459 6.710502 13.845234 18 C 5.379361 4.429226 4.838044 6.965029 13.851574 19 C 5.462581 3.977632 4.437123 6.243603 13.055166 20 C 4.902833 3.301426 3.451506 5.099839 12.195922 21 C 5.695078 4.539132 3.743466 2.375652 9.927471 22 C 6.691873 5.783453 4.827434 1.343264 8.897035 23 C 8.449047 7.924156 6.794075 2.307333 7.762274 24 C 8.838193 7.955673 6.976393 1.337592 6.851097 25 C 10.259423 9.257055 8.338697 2.436167 5.382148 26 C 11.250731 10.403092 9.399311 3.709899 4.827469 27 C 12.571792 11.625525 10.671493 4.853907 3.502903 28 C 12.978206 11.819589 10.989389 5.055028 2.592791 29 C 12.138087 10.832210 10.105743 4.219530 3.510745 30 C 10.767607 9.514166 8.756201 2.835646 4.831495 31 C 14.382195 13.168858 12.371698 6.452917 1.163227 32 H 2.149837 2.096817 3.116023 8.859918 16.329346 33 H 2.152506 3.232918 2.129379 6.587794 14.040116 34 H 3.960006 4.125065 3.574939 5.819228 13.191687 35 H 6.163114 5.309586 5.834892 7.915110 14.577109 36 H 6.181284 4.668708 4.143983 2.552596 9.730668 37 H 9.185139 8.832051 7.646423 3.343664 7.692587 38 H 11.092849 10.448537 9.351880 4.063864 5.626729 39 H 13.368387 12.520317 11.515679 5.815866 3.482819 40 H 12.640252 11.191790 10.575284 4.862397 3.495941 41 H 10.177550 8.788730 8.140470 2.482347 5.651514 42 H 4.213914 2.498908 2.051562 4.712912 11.915409 43 H 4.001140 3.237497 2.080776 4.588476 11.857273 11 12 13 14 15 11 C 0.000000 12 C 2.084808 0.000000 13 C 3.457279 2.509604 0.000000 14 C 4.246615 3.190940 1.549736 0.000000 15 C 3.955582 3.565854 2.542485 1.565933 0.000000 16 C 4.043450 3.663232 3.546290 2.556742 1.397125 17 C 4.426000 4.603821 4.680748 3.830014 2.396703 18 C 4.774992 5.369015 5.066744 4.362401 2.797103 19 C 4.671442 5.284607 4.419154 3.874370 2.434214 20 C 4.239838 4.436990 3.152585 2.596259 1.396193 21 C 5.584095 4.596988 2.491853 1.474124 2.446885 22 C 6.762668 5.492908 3.544442 2.557339 3.646130 23 C 8.779414 7.175127 5.582638 4.711528 5.873534 24 C 8.957497 7.594305 5.641935 4.776999 5.796850 25 C 10.314847 9.021083 6.965203 6.147797 7.075267 26 C 11.414618 9.976355 8.045691 7.270649 8.290417 27 C 12.679881 11.304134 9.291374 8.535135 9.489841 28 C 12.944652 11.751867 9.583040 8.825206 9.634207 29 C 11.994276 10.961989 8.704106 7.934811 8.619111 30 C 10.653017 9.590080 7.364361 6.560442 7.284172 31 C 14.316022 13.161054 10.957725 10.220718 10.989284 32 H 1.081163 3.128341 4.444900 5.200767 4.702441 33 H 3.145132 1.079122 2.833036 3.296660 3.970995 34 H 4.271137 3.461524 3.778938 2.774485 2.176637 35 H 5.522251 6.300888 6.138665 5.449316 3.883694 36 H 5.835703 5.195581 2.909673 2.195498 2.684971 37 H 9.621488 7.905678 6.493029 5.658681 6.836874 38 H 11.382102 9.798096 8.053959 7.305771 8.429509 39 H 13.543889 12.082821 10.151781 9.417859 10.425822 40 H 12.390568 11.512642 9.186035 8.438535 8.988361 41 H 9.957112 9.059319 6.770816 5.961828 6.540406 42 H 3.748472 3.334601 1.086961 2.185324 2.859506 43 H 4.119196 2.781989 1.091985 2.158227 3.477973 16 17 18 19 20 16 C 0.000000 17 C 1.387983 0.000000 18 C 2.433866 1.397781 0.000000 19 C 2.810781 2.404154 1.387433 0.000000 20 C 2.397736 2.726348 2.370406 1.371473 0.000000 21 C 3.573582 4.718930 5.024576 4.317246 3.024542 22 C 4.542081 5.734825 6.162807 5.558710 4.332791 23 C 6.494359 7.718833 8.326436 7.875153 6.703158 24 C 6.613200 7.734866 8.114320 7.491820 6.355778 25 C 7.925061 8.965189 9.229927 8.542351 7.477520 26 C 9.065699 10.152073 10.508361 9.877105 8.791618 27 C 10.295175 11.322927 11.592266 10.915105 9.882969 28 C 10.514523 11.436614 11.540898 10.779310 9.835671 29 C 9.557484 10.405595 10.397134 9.577215 8.687768 30 C 8.224044 9.124371 9.181426 8.384334 7.431345 31 C 11.876768 12.754136 12.799390 12.015731 11.121957 32 H 4.695366 4.787382 4.958539 4.931354 4.769116 33 H 3.988782 5.085031 6.013507 5.987606 5.049148 34 H 1.083109 2.134692 3.402707 3.892865 3.397955 35 H 3.397741 2.138175 1.090755 2.179139 3.379162 36 H 3.970821 4.898848 4.896417 3.951473 2.720621 37 H 7.353706 8.585598 9.272205 8.890511 7.732306 38 H 9.119461 10.277154 10.765856 10.215099 9.081798 39 H 11.188411 12.245916 12.574002 11.931528 10.881670 40 H 9.962472 10.708194 10.562796 9.686468 8.895342 41 H 7.536453 8.358160 8.303210 7.446452 6.546430 42 H 4.073384 5.030582 5.120975 4.217727 2.969910 43 H 4.389522 5.619909 6.108522 5.487429 4.190789 21 22 23 24 25 21 C 0.000000 22 C 1.381246 0.000000 23 C 3.786703 2.420649 0.000000 24 C 3.523276 2.221489 1.406999 0.000000 25 C 4.802344 3.603430 2.553767 1.469147 0.000000 26 C 6.011192 4.721484 3.019700 2.504516 1.402289 27 C 7.213403 5.981939 4.403626 3.774235 2.421464 28 C 7.411541 6.327367 5.210486 4.258315 2.789369 29 C 6.478541 5.553177 4.966723 3.755193 2.422039 30 C 5.112151 4.168871 3.791109 2.476341 1.402713 31 C 8.791856 7.741545 6.614503 5.687880 4.218960 32 H 6.497612 7.728744 9.806743 9.933257 11.267416 33 H 4.623514 5.274181 6.647193 7.245090 8.695542 34 H 3.884063 4.623384 6.279073 6.625780 7.998990 35 H 6.069436 7.173686 9.294449 9.053795 10.115361 36 H 1.084735 2.091281 4.456848 3.865231 4.925188 37 H 4.834811 3.484804 1.082340 2.240656 2.938840 38 H 6.185312 4.830428 2.718504 2.743277 2.168349 39 H 8.145184 6.869186 5.060225 4.651588 3.406020 40 H 6.967491 6.200023 5.911958 4.624810 3.407190 41 H 4.493336 3.787861 4.065704 2.669367 2.151914 42 H 2.672452 3.834791 6.010305 5.825797 7.022613 43 H 2.815982 3.501176 5.186821 5.392051 6.717382 26 27 28 29 30 26 C 0.000000 27 C 1.387107 0.000000 28 C 2.409629 1.401832 0.000000 29 C 2.797552 2.434993 1.402869 0.000000 30 C 2.422494 2.795657 2.408368 1.385790 0.000000 31 C 3.715532 2.449090 1.429590 2.449908 3.714352 32 H 12.402728 13.648588 13.858815 12.860535 11.535566 33 H 9.537926 10.895970 11.460618 10.779803 9.406788 34 H 9.026498 10.309233 10.666009 9.821550 8.469335 35 H 11.398597 12.441423 12.333991 11.165220 9.998757 36 H 6.241572 7.318200 7.313702 6.235304 4.935979 37 H 2.887458 4.216931 5.255653 5.295844 4.307211 38 H 1.084339 2.131446 3.385985 3.881756 3.412426 39 H 2.149451 1.084450 2.160263 3.416633 3.880081 40 H 3.882133 3.416476 2.161102 1.084605 2.149495 41 H 3.401895 3.880000 3.395285 2.146115 1.084406 42 H 8.179553 9.339832 9.490298 8.520552 7.236072 43 H 7.669163 8.936348 9.346047 8.591090 7.267016 31 32 33 34 35 31 C 0.000000 32 H 15.214239 0.000000 33 H 12.881889 4.161054 0.000000 34 H 12.054315 5.006983 3.526363 0.000000 35 H 13.553024 5.532828 6.967715 4.266503 0.000000 36 H 8.631681 6.647325 5.398585 4.518737 5.890215 37 H 6.586499 10.666593 7.271904 7.029914 10.226492 38 H 4.578382 12.405367 9.254746 8.955333 11.686911 39 H 2.672699 14.534145 11.609319 11.135917 13.429572 40 H 2.673302 13.202170 11.417064 10.325863 11.269585 41 H 4.592949 10.790002 8.985693 7.895938 9.098640 42 H 10.815995 4.591940 3.824870 4.531900 6.158288 43 H 10.724955 5.147983 2.767791 4.420059 7.187043 36 37 38 39 40 36 H 0.000000 37 H 5.536423 0.000000 38 H 6.585522 2.231244 0.000000 39 H 8.314372 4.664379 2.455309 0.000000 40 H 6.569770 6.318853 4.966301 4.310752 0.000000 41 H 4.143359 4.790333 4.306787 4.964440 2.480115 42 H 2.671312 6.982383 8.312176 10.247991 8.896943 43 H 3.391785 6.007303 7.574967 9.727767 9.162746 41 42 43 41 H 0.000000 42 H 6.551199 0.000000 43 H 6.809638 1.781938 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3380763 0.0578783 0.0550803 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1682925273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1235483747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.030751 -0.014775 0.010189 Rot= 0.999999 0.000223 -0.000314 -0.001417 Ang= 0.17 deg. B after Tr= 0.005323 -0.016675 0.010298 Rot= 1.000000 0.000600 -0.000343 -0.000076 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3328 2663. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2303 24. Error on total polarization charges = 0.00996 SCF Done: E(RAPFD) = -1753.59084298 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001124625 -0.000893154 -0.001052482 2 9 0.000761355 0.001046116 0.000856168 3 9 0.000079937 -0.000965304 0.001117674 4 8 0.001371462 -0.000675452 -0.000784504 5 1 -0.001589429 0.000288247 -0.000573765 6 7 -0.000715577 0.001853576 0.001409677 7 7 -0.000532400 -0.002123695 -0.000990141 8 7 -0.000161581 -0.000526828 0.003376372 9 7 -0.000275947 -0.000757215 0.000311474 10 7 0.000214284 0.000128620 -0.000747131 11 6 0.001027589 0.001133533 -0.003103743 12 6 0.000556506 -0.000366416 -0.000149211 13 6 0.000021873 0.000056449 -0.001224386 14 6 0.000455535 0.002345332 -0.001134160 15 6 0.000117541 -0.001059886 0.000681783 16 6 -0.000392908 -0.000013474 0.000762817 17 6 -0.000459300 -0.000576569 -0.000365219 18 6 0.000125048 0.001070837 -0.000205672 19 6 -0.000714171 -0.002960321 -0.000485857 20 6 0.000856022 0.000996624 -0.000089366 21 6 -0.000455156 0.000249027 0.000726189 22 6 0.001076562 0.001495543 0.000218318 23 6 0.001219514 0.000294962 0.002017210 24 6 -0.001039927 -0.000201331 -0.000901361 25 6 0.000155384 -0.000457050 -0.000242586 26 6 -0.000231000 0.000844951 0.000220046 27 6 0.000103703 0.000173850 -0.000834327 28 6 -0.000108910 0.000774759 0.000239656 29 6 0.000279282 -0.001058837 -0.000311850 30 6 -0.000109851 0.000240666 0.000272804 31 6 -0.000307480 -0.000489920 0.001197535 32 1 0.000085552 0.000133829 -0.000385061 33 1 -0.000215834 -0.000327271 0.000195018 34 1 0.000264988 -0.000316695 -0.000375631 35 1 0.000025804 0.000118028 0.000009857 36 1 -0.000145636 0.000255346 -0.000218806 37 1 -0.000108232 0.000158039 0.000280335 38 1 0.000179694 -0.000334170 -0.000161957 39 1 -0.000068432 0.000024349 0.000315910 40 1 -0.000081098 0.000187638 0.000223273 41 1 0.000139056 -0.000108798 -0.000285833 42 1 -0.000196874 0.000586834 -0.000101750 43 1 -0.000082325 -0.000244772 0.000292683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003376372 RMS 0.000855191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002998311 RMS 0.000664954 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.68D-04 DEPred=-8.96D-04 R= 4.10D-01 Trust test= 4.10D-01 RLast= 1.78D-01 DXMaxT set to 2.40D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00868 0.01137 0.01166 0.01206 Eigenvalues --- 0.01412 0.01486 0.01572 0.01579 0.01658 Eigenvalues --- 0.01690 0.01790 0.01794 0.01830 0.01945 Eigenvalues --- 0.02039 0.02064 0.02065 0.02109 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02187 Eigenvalues --- 0.02197 0.02200 0.02221 0.02237 0.02254 Eigenvalues --- 0.02272 0.02317 0.02442 0.02471 0.02517 Eigenvalues --- 0.02561 0.03026 0.04577 0.05504 0.06593 Eigenvalues --- 0.07115 0.07340 0.09215 0.11145 0.12637 Eigenvalues --- 0.15990 0.15993 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16014 0.16120 Eigenvalues --- 0.16322 0.17219 0.19247 0.22003 0.22041 Eigenvalues --- 0.22203 0.22988 0.23455 0.23582 0.23691 Eigenvalues --- 0.23798 0.24109 0.24736 0.24867 0.24950 Eigenvalues --- 0.24975 0.24994 0.24999 0.24999 0.25321 Eigenvalues --- 0.26656 0.27282 0.27923 0.28325 0.34181 Eigenvalues --- 0.34386 0.34890 0.34966 0.35113 0.35259 Eigenvalues --- 0.35301 0.35315 0.35377 0.35529 0.35726 Eigenvalues --- 0.35757 0.35802 0.35896 0.36071 0.38361 Eigenvalues --- 0.40128 0.41012 0.41536 0.42227 0.42329 Eigenvalues --- 0.43531 0.43831 0.44388 0.45326 0.45485 Eigenvalues --- 0.46445 0.46516 0.46650 0.47108 0.48028 Eigenvalues --- 0.48175 0.48753 0.51478 0.51964 0.52078 Eigenvalues --- 0.53746 0.53876 0.54123 0.55539 0.57054 Eigenvalues --- 0.59546 0.63175 1.26256 RFO step: Lambda=-2.34343748D-04 EMin= 2.36306675D-03 Quartic linear search produced a step of -0.31347. Iteration 1 RMS(Cart)= 0.02686741 RMS(Int)= 0.00019359 Iteration 2 RMS(Cart)= 0.00035008 RMS(Int)= 0.00001896 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35300 0.00110 0.00355 -0.00068 0.00287 3.35588 R2 3.17690 0.00147 0.00659 -0.00301 0.00357 3.18047 R3 2.55598 -0.00152 -0.00392 0.00182 -0.00210 2.55387 R4 2.59918 0.00026 -0.00672 0.00675 0.00003 2.59921 R5 1.82467 0.00153 0.00117 0.00096 0.00213 1.82680 R6 2.66166 0.00050 0.00331 -0.00258 0.00073 2.66239 R7 2.56964 -0.00057 0.00008 -0.00085 -0.00076 2.56887 R8 2.49647 0.00083 -0.00060 0.00083 0.00023 2.49670 R9 2.55202 0.00146 0.00158 -0.00016 0.00142 2.55345 R10 2.49503 0.00024 -0.00038 0.00060 0.00022 2.49525 R11 2.54255 -0.00005 0.00081 -0.00041 0.00039 2.54294 R12 2.72110 -0.00029 -0.00096 0.00020 -0.00076 2.72034 R13 2.53840 -0.00014 -0.00294 0.00272 -0.00022 2.53818 R14 2.52768 -0.00048 0.00285 -0.00315 -0.00029 2.52740 R15 2.19818 -0.00069 -0.00014 -0.00027 -0.00041 2.19777 R16 2.04310 0.00041 0.00031 0.00034 0.00065 2.04376 R17 2.03924 0.00040 0.00040 0.00036 0.00076 2.04000 R18 2.92858 -0.00005 -0.00110 0.00080 -0.00030 2.92828 R19 2.05406 0.00048 0.00059 0.00043 0.00102 2.05507 R20 2.06355 0.00028 0.00029 0.00047 0.00075 2.06431 R21 2.95919 -0.00300 0.00195 -0.00886 -0.00691 2.95227 R22 2.78569 0.00150 -0.00098 0.00384 0.00286 2.78855 R23 2.64018 -0.00013 -0.00046 0.00048 0.00004 2.64022 R24 2.63842 -0.00168 0.00057 -0.00273 -0.00217 2.63625 R25 2.62291 0.00027 0.00057 -0.00009 0.00051 2.62342 R26 2.04678 0.00031 0.00031 0.00029 0.00060 2.04738 R27 2.64142 -0.00009 0.00280 -0.00318 -0.00037 2.64105 R28 2.62187 -0.00117 -0.00652 0.00447 -0.00207 2.61980 R29 2.06123 0.00003 -0.00056 0.00058 0.00002 2.06125 R30 2.59171 -0.00068 -0.00372 0.00270 -0.00106 2.59065 R31 2.61018 0.00062 0.00219 -0.00114 0.00105 2.61123 R32 2.04985 0.00023 -0.00006 0.00019 0.00013 2.04998 R33 2.65884 -0.00071 -0.00494 0.00355 -0.00139 2.65746 R34 2.04533 0.00005 -0.00020 0.00032 0.00012 2.04545 R35 2.77629 -0.00017 0.00028 -0.00056 -0.00028 2.77601 R36 2.64994 -0.00034 -0.00001 -0.00055 -0.00056 2.64939 R37 2.65074 -0.00008 0.00036 -0.00065 -0.00029 2.65045 R38 2.62125 -0.00010 -0.00061 0.00058 -0.00003 2.62122 R39 2.04910 0.00038 0.00047 0.00035 0.00081 2.04992 R40 2.64908 -0.00016 0.00042 -0.00080 -0.00038 2.64870 R41 2.04931 0.00023 0.00031 0.00019 0.00050 2.04982 R42 2.65104 -0.00019 -0.00011 -0.00025 -0.00036 2.65068 R43 2.70153 0.00031 -0.00021 0.00083 0.00062 2.70216 R44 2.61876 0.00008 -0.00028 0.00057 0.00028 2.61905 R45 2.04961 0.00023 0.00036 0.00012 0.00047 2.05008 R46 2.04923 0.00016 0.00009 0.00029 0.00038 2.04961 A1 1.55153 0.00005 -0.00127 0.00210 0.00072 1.55225 A2 1.91123 -0.00101 -0.00343 -0.00171 -0.00514 1.90610 A3 1.78171 0.00202 0.00296 0.00135 0.00431 1.78602 A4 1.77854 0.00234 0.00345 0.00192 0.00535 1.78389 A5 1.92114 -0.00157 -0.00245 -0.00100 -0.00343 1.91771 A6 2.11143 0.00077 -0.00058 0.00136 0.00082 2.11226 A7 2.24350 0.00080 0.00188 0.00023 0.00216 2.24567 A8 1.95338 0.00081 -0.00003 0.00227 0.00218 1.95555 A9 2.01775 -0.00250 -0.00371 -0.00206 -0.00578 2.01197 A10 2.14774 0.00118 0.00163 0.00102 0.00264 2.15038 A11 2.11762 0.00133 0.00209 0.00111 0.00320 2.12082 A12 1.92551 -0.00028 -0.00026 -0.00016 -0.00043 1.92508 A13 2.21993 0.00017 0.00022 -0.00020 0.00002 2.21995 A14 2.13772 0.00011 0.00004 0.00039 0.00043 2.13816 A15 1.92937 0.00016 0.00102 -0.00050 0.00053 1.92990 A16 1.88048 0.00009 0.00109 -0.00090 0.00019 1.88066 A17 1.91586 -0.00002 0.00000 0.00034 0.00034 1.91620 A18 1.93259 -0.00020 -0.00036 -0.00136 -0.00172 1.93088 A19 1.89053 -0.00021 -0.00166 0.00075 -0.00091 1.88962 A20 1.91515 0.00019 -0.00009 0.00170 0.00161 1.91676 A21 1.82672 -0.00006 -0.00034 0.00196 0.00163 1.82835 A22 1.96094 -0.00048 -0.00374 -0.00127 -0.00500 1.95594 A23 1.96081 0.00097 0.00055 0.00453 0.00509 1.96591 A24 1.90901 0.00011 -0.00160 -0.00126 -0.00285 1.90615 A25 1.93666 0.00008 0.00601 -0.00363 0.00237 1.93903 A26 1.87028 -0.00061 -0.00081 -0.00054 -0.00134 1.86894 A27 2.07995 0.00184 -0.00018 0.00330 0.00312 2.08307 A28 2.13521 -0.00269 -0.00414 -0.00137 -0.00551 2.12971 A29 2.06422 0.00085 0.00381 -0.00191 0.00193 2.06615 A30 2.07266 -0.00070 0.00209 -0.00318 -0.00100 2.07166 A31 2.13276 0.00048 -0.00158 0.00248 0.00088 2.13364 A32 2.07680 0.00021 -0.00090 0.00066 -0.00026 2.07654 A33 2.06430 0.00033 0.00141 -0.00044 0.00094 2.06524 A34 2.09249 -0.00046 0.00044 -0.00192 -0.00150 2.09099 A35 2.12543 0.00014 -0.00181 0.00237 0.00061 2.12604 A36 2.08308 -0.00070 -0.00854 0.00598 -0.00257 2.08051 A37 2.05827 0.00047 0.00491 -0.00319 0.00174 2.06000 A38 2.14104 0.00023 0.00349 -0.00274 0.00076 2.14180 A39 2.06732 0.00118 0.01785 -0.01333 0.00444 2.07176 A40 2.04937 -0.00134 0.00579 -0.00767 -0.00185 2.04752 A41 2.08285 0.00211 0.00795 -0.00257 0.00541 2.08826 A42 2.14966 -0.00075 -0.01380 0.01049 -0.00336 2.14629 A43 2.21914 0.00230 0.00209 0.00379 0.00588 2.22502 A44 2.04858 -0.00135 0.00041 -0.00397 -0.00356 2.04502 A45 2.01545 -0.00095 -0.00250 0.00018 -0.00232 2.01313 A46 1.97022 -0.00080 0.00029 -0.00266 -0.00243 1.96778 A47 2.19289 0.00146 0.00015 0.00357 0.00374 2.19663 A48 2.11826 -0.00065 -0.00037 -0.00054 -0.00090 2.11736 A49 1.95276 -0.00040 -0.00084 -0.00034 -0.00129 1.95147 A50 2.09877 0.00054 0.00029 0.00182 0.00210 2.10087 A51 2.23165 -0.00014 0.00045 -0.00147 -0.00104 2.23062 A52 1.99668 0.00035 0.00188 -0.00096 0.00086 1.99754 A53 2.10094 -0.00031 -0.00254 0.00171 -0.00082 2.10013 A54 2.18533 -0.00004 0.00072 -0.00061 0.00012 2.18546 A55 2.11913 0.00028 0.00034 0.00075 0.00109 2.12022 A56 2.07919 -0.00003 0.00056 -0.00072 -0.00016 2.07903 A57 2.08487 -0.00025 -0.00090 -0.00003 -0.00093 2.08393 A58 2.10269 0.00019 0.00058 0.00005 0.00063 2.10332 A59 2.10926 -0.00024 -0.00097 -0.00008 -0.00106 2.10820 A60 2.07118 0.00005 0.00039 0.00003 0.00042 2.07159 A61 2.08628 0.00027 0.00051 0.00034 0.00085 2.08713 A62 2.10047 0.00010 0.00033 0.00045 0.00078 2.10125 A63 2.09643 -0.00037 -0.00084 -0.00079 -0.00164 2.09479 A64 2.10306 -0.00054 -0.00118 -0.00065 -0.00183 2.10123 A65 2.09012 0.00002 0.00025 -0.00003 0.00022 2.09034 A66 2.09001 0.00052 0.00093 0.00068 0.00161 2.09162 A67 2.08483 0.00038 0.00082 0.00058 0.00139 2.08622 A68 2.09606 -0.00039 -0.00088 -0.00084 -0.00172 2.09434 A69 2.10229 0.00001 0.00006 0.00027 0.00033 2.10262 A70 2.10464 -0.00005 0.00017 -0.00028 -0.00011 2.10453 A71 2.08157 -0.00027 -0.00105 -0.00037 -0.00142 2.08015 A72 2.09697 0.00032 0.00088 0.00065 0.00154 2.09851 A73 3.13275 0.00082 0.00392 0.02644 0.03036 3.16311 A74 3.13924 0.00014 0.00083 0.00417 0.00501 3.14425 D1 0.00881 -0.00071 -0.00714 -0.01880 -0.02593 -0.01712 D2 3.08588 -0.00048 -0.00600 -0.01229 -0.01828 3.06759 D3 -0.01660 0.00077 0.00773 0.02002 0.02777 0.01117 D4 3.12546 0.00015 0.00003 0.00615 0.00615 3.13161 D5 -2.90617 0.00056 0.00288 0.01417 0.01707 -2.88910 D6 -0.83650 0.00040 -0.00116 0.01319 0.01204 -0.82446 D7 1.27407 -0.00003 -0.00450 0.01486 0.01035 1.28442 D8 0.00798 -0.00035 -0.00194 -0.00651 -0.00845 -0.00047 D9 3.13701 -0.00006 -0.00103 0.00022 -0.00081 3.13620 D10 -0.01371 0.00025 0.00075 0.00487 0.00563 -0.00808 D11 3.13390 -0.00004 -0.00018 -0.00127 -0.00144 3.13246 D12 -0.00965 -0.00010 -0.00162 -0.00181 -0.00344 -0.01309 D13 -3.03388 -0.00009 0.00668 -0.00667 0.00005 -3.03383 D14 0.00092 0.00028 0.00224 0.00527 0.00751 0.00843 D15 -3.12834 0.00000 0.00135 -0.00134 0.00001 -3.12833 D16 0.01560 -0.00013 0.00052 -0.00212 -0.00159 0.01401 D17 -3.13167 0.00014 0.00139 0.00368 0.00508 -3.12659 D18 3.02847 -0.00016 -0.00888 0.00329 -0.00559 3.02289 D19 -0.11879 0.00011 -0.00801 0.00908 0.00108 -0.11771 D20 1.76184 -0.00005 -0.00822 0.00476 -0.00346 1.75838 D21 -0.35205 0.00005 -0.00908 0.00728 -0.00179 -0.35385 D22 -2.43685 -0.00023 -0.00963 0.00558 -0.00404 -2.44089 D23 -1.23867 0.00013 0.00219 -0.00101 0.00118 -1.23749 D24 2.93062 0.00023 0.00133 0.00152 0.00285 2.93347 D25 0.84583 -0.00005 0.00079 -0.00018 0.00060 0.84643 D26 0.00198 0.00044 0.00439 0.01199 0.01637 0.01836 D27 -3.07820 0.00012 0.00329 0.00562 0.00891 -3.06928 D28 -0.01506 0.00015 0.00161 0.00356 0.00516 -0.00990 D29 -3.13479 -0.00011 -0.00186 -0.00306 -0.00493 -3.13973 D30 1.23154 -0.00076 -0.01001 -0.02717 -0.03718 1.19436 D31 -0.87300 -0.00022 -0.00462 -0.02614 -0.03076 -0.90376 D32 -2.93270 0.00041 -0.00626 -0.02250 -0.02876 -2.96147 D33 -2.96897 -0.00068 -0.00822 -0.02948 -0.03770 -3.00668 D34 1.20967 -0.00014 -0.00284 -0.02845 -0.03128 1.17839 D35 -0.85003 0.00049 -0.00447 -0.02482 -0.02929 -0.87932 D36 -0.86818 -0.00070 -0.00959 -0.02775 -0.03734 -0.90552 D37 -2.97272 -0.00016 -0.00420 -0.02672 -0.03092 -3.00364 D38 1.25076 0.00047 -0.00584 -0.02308 -0.02893 1.22184 D39 -0.06865 0.00006 0.00407 -0.00084 0.00322 -0.06543 D40 -3.11492 0.00006 0.00959 -0.00106 0.00855 -3.10637 D41 1.95194 -0.00022 0.00050 0.00003 0.00052 1.95246 D42 -1.09433 -0.00023 0.00602 -0.00018 0.00585 -1.08848 D43 -2.23048 -0.00042 0.00633 -0.00536 0.00097 -2.22951 D44 1.00644 -0.00043 0.01185 -0.00557 0.00630 1.01274 D45 0.12767 0.00046 0.00411 0.00597 0.01008 0.13775 D46 -3.01936 0.00044 0.00502 0.00524 0.01026 -3.00911 D47 -1.91054 -0.00014 0.00019 0.00300 0.00319 -1.90735 D48 1.22561 -0.00015 0.00110 0.00227 0.00338 1.22898 D49 2.28958 0.00006 -0.00081 0.00693 0.00613 2.29570 D50 -0.85746 0.00004 0.00010 0.00620 0.00631 -0.85115 D51 -3.07667 0.00025 0.00454 0.00160 0.00615 -3.07051 D52 0.01729 -0.00008 -0.00324 0.00071 -0.00254 0.01476 D53 -0.02651 0.00006 -0.00126 0.00182 0.00060 -0.02590 D54 3.06745 -0.00027 -0.00904 0.00093 -0.00809 3.05937 D55 0.03409 -0.00046 -0.00174 -0.00775 -0.00947 0.02462 D56 3.12035 -0.00001 -0.00264 -0.00249 -0.00511 3.11525 D57 -3.01300 -0.00052 0.00398 -0.00823 -0.00425 -3.01726 D58 0.07326 -0.00006 0.00308 -0.00297 0.00011 0.07337 D59 3.13827 -0.00013 -0.00351 0.00220 -0.00130 3.13697 D60 -0.05069 -0.00002 -0.00266 0.00250 -0.00014 -0.05082 D61 0.04275 0.00018 0.00405 0.00301 0.00707 0.04983 D62 3.13699 0.00029 0.00490 0.00331 0.00823 -3.13797 D63 -3.10505 0.00003 0.00440 -0.00461 -0.00019 -3.10524 D64 0.07828 0.00009 0.00774 -0.00599 0.00176 0.08004 D65 0.08465 -0.00010 0.00351 -0.00495 -0.00143 0.08322 D66 -3.01520 -0.00004 0.00686 -0.00633 0.00052 -3.01468 D67 -0.03863 0.00012 -0.00133 0.00355 0.00222 -0.03641 D68 3.05916 0.00006 -0.00482 0.00500 0.00019 3.05934 D69 3.04524 0.00034 -0.00286 0.00553 0.00269 3.04793 D70 -0.04002 -0.00002 -0.00185 0.00032 -0.00154 -0.04156 D71 0.07849 -0.00018 -0.00052 -0.00496 -0.00548 0.07301 D72 -3.13274 0.00008 0.00073 0.00201 0.00275 -3.12999 D73 -3.05775 -0.00016 -0.00142 -0.00424 -0.00566 -3.06341 D74 0.01421 0.00010 -0.00017 0.00274 0.00257 0.01678 D75 0.02202 -0.00072 -0.00719 -0.01826 -0.02545 -0.00343 D76 3.14053 -0.00045 -0.00355 -0.01124 -0.01480 3.12573 D77 -3.12009 -0.00004 0.00124 -0.00308 -0.00184 -3.12193 D78 -0.00158 0.00023 0.00489 0.00394 0.00882 0.00724 D79 -2.97877 0.00015 0.00209 0.00319 0.00528 -2.97349 D80 0.16070 0.00012 0.00230 0.00208 0.00439 0.16509 D81 0.18719 -0.00015 -0.00179 -0.00419 -0.00598 0.18121 D82 -2.95653 -0.00018 -0.00157 -0.00529 -0.00687 -2.96340 D83 -3.14022 0.00001 0.00100 -0.00082 0.00019 -3.14004 D84 0.01335 0.00002 0.00151 -0.00063 0.00088 0.01423 D85 0.00350 0.00003 0.00079 0.00029 0.00108 0.00458 D86 -3.12611 0.00005 0.00129 0.00048 0.00177 -3.12434 D87 3.14001 0.00000 -0.00078 0.00085 0.00007 3.14009 D88 0.00214 -0.00002 -0.00127 0.00062 -0.00065 0.00149 D89 -0.00366 -0.00002 -0.00057 -0.00023 -0.00080 -0.00446 D90 -3.14153 -0.00004 -0.00106 -0.00047 -0.00152 3.14013 D91 -0.00099 -0.00002 -0.00038 -0.00022 -0.00060 -0.00159 D92 -3.13881 -0.00000 -0.00017 0.00011 -0.00006 -3.13887 D93 3.12888 -0.00004 -0.00088 -0.00041 -0.00129 3.12759 D94 -0.00894 -0.00002 -0.00067 -0.00008 -0.00075 -0.00969 D95 -0.00141 -0.00000 -0.00026 0.00009 -0.00017 -0.00157 D96 3.14155 0.00001 -0.00020 0.00044 0.00024 -3.14139 D97 3.13642 -0.00002 -0.00046 -0.00024 -0.00070 3.13573 D98 -0.00380 -0.00001 -0.00040 0.00011 -0.00029 -0.00409 D99 0.00125 0.00001 0.00047 -0.00003 0.00044 0.00169 D100 3.14072 0.00001 0.00043 0.00013 0.00057 3.14129 D101 3.14147 0.00000 0.00041 -0.00038 0.00004 3.14151 D102 -0.00224 0.00000 0.00037 -0.00022 0.00016 -0.00208 D103 0.00130 -0.00000 -0.00005 0.00010 0.00004 0.00135 D104 3.13914 0.00002 0.00044 0.00034 0.00077 3.13991 D105 -3.13816 -0.00000 -0.00001 -0.00006 -0.00008 -3.13824 D106 -0.00032 0.00002 0.00048 0.00018 0.00065 0.00033 Item Value Threshold Converged? Maximum Force 0.002998 0.000002 NO RMS Force 0.000665 0.000001 NO Maximum Displacement 0.116780 0.000006 NO RMS Displacement 0.026854 0.000004 NO Predicted change in Energy=-2.142768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182856 5.329129 7.762343 2 9 0 -0.117756 7.438181 1.281885 3 9 0 2.994370 10.132587 4.850714 4 8 0 2.674342 5.905808 5.057837 5 1 0 1.725788 5.728140 5.001385 6 7 0 4.863939 6.170944 1.571540 7 7 0 4.833851 8.193207 2.588371 8 7 0 4.680599 7.201695 3.493483 9 7 0 1.859732 7.711361 8.773636 10 7 0 -0.067505 9.173400 15.973421 11 6 0 4.945369 7.522979 1.456166 12 6 0 4.690572 6.008592 2.871209 13 6 0 4.388999 7.494478 4.872445 14 6 0 2.880183 7.295508 5.164129 15 6 0 2.043772 8.094731 4.114196 16 6 0 1.282086 7.398720 3.172167 17 6 0 0.612418 8.119280 2.192584 18 6 0 0.632747 9.516389 2.162273 19 6 0 1.420191 10.201392 3.074763 20 6 0 2.122146 9.483533 4.008220 21 6 0 2.522479 7.822507 6.495230 22 6 0 2.177672 7.099347 7.621073 23 6 0 1.780825 5.489064 9.388807 24 6 0 1.643825 6.837691 9.762995 25 6 0 1.280855 7.311766 11.105183 26 6 0 1.243545 6.441523 12.203762 27 6 0 0.896260 6.910424 13.462153 28 6 0 0.582680 8.265759 13.633344 29 6 0 0.620418 9.146190 12.542051 30 6 0 0.968624 8.666693 11.289187 31 6 0 0.224390 8.753399 14.928915 32 1 0 5.095376 8.028927 0.512145 33 1 0 4.569100 5.076431 3.401955 34 1 0 1.238241 6.316410 3.149865 35 1 0 -0.010122 10.022852 1.441173 36 1 0 2.531359 8.900056 6.620167 37 1 0 1.639639 4.611497 10.006495 38 1 0 1.496287 5.392736 12.090217 39 1 0 0.870455 6.235931 14.311272 40 1 0 0.376226 10.193931 12.681766 41 1 0 0.999934 9.337078 10.437145 42 1 0 4.683473 8.523987 5.062310 43 1 0 4.954759 6.821747 5.521021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.192861 0.000000 3 F 5.675328 5.448091 0.000000 4 O 2.808642 4.939817 4.243935 0.000000 5 H 2.826837 4.489719 4.585974 0.966699 0.000000 6 N 6.798742 5.148502 5.472009 4.125396 4.669893 7 N 6.480795 5.176426 3.501868 3.999242 4.643194 8 N 5.288515 5.288791 3.643566 2.855100 3.629882 9 N 2.608094 7.753155 4.747532 4.210793 4.263917 10 N 9.341540 14.793740 11.576258 11.719423 11.639214 11 C 7.225810 5.066834 4.705253 4.554651 5.114267 12 C 5.538366 5.262100 4.878819 2.976086 3.661454 13 C 4.231703 5.762476 2.984139 2.344844 3.198323 14 C 3.332210 4.907119 2.856622 1.408877 1.953396 15 C 4.580052 3.622878 2.366210 2.465657 2.547346 16 C 5.115106 2.352506 3.636408 2.779013 2.516694 17 C 6.424441 1.351452 4.097896 4.166613 3.853117 18 C 7.162176 2.378505 3.631071 5.058527 4.858613 19 C 6.803970 3.635248 2.374189 4.894642 4.880086 20 C 5.599660 4.078422 1.375442 3.769182 3.904670 21 C 2.817420 5.856408 2.874645 2.400604 2.693077 22 C 1.775854 6.750489 4.188369 2.870783 2.991182 23 C 1.683031 8.551365 6.605247 4.441773 4.394275 24 C 2.562991 8.682913 6.067192 4.906005 4.889862 25 C 3.989867 9.923168 7.071884 6.363091 6.321565 26 C 4.673963 11.051418 8.411698 7.307422 7.253668 27 C 6.053401 12.233793 9.430869 8.648894 8.583153 28 C 6.756702 12.398953 9.297091 9.136944 9.069560 29 C 6.313223 11.412866 8.109580 8.410240 8.352637 30 C 5.005230 10.140787 6.906984 7.025788 6.981751 31 C 8.180524 13.714528 10.542538 10.561687 10.486289 32 H 8.266623 5.302663 5.259543 5.570669 6.066385 33 H 4.977047 5.660317 5.490299 2.649513 3.326759 34 H 4.810611 2.566407 4.532117 2.423084 2.002971 35 H 8.172966 2.591811 4.545765 6.102185 5.842349 36 H 3.765308 6.136134 2.205556 3.380362 3.651089 37 H 2.417912 9.337955 7.674621 5.218723 5.128883 38 H 4.382456 11.117960 8.781848 7.148807 7.100473 39 H 6.740413 13.122000 10.449742 9.433401 9.362876 40 H 7.150590 11.738631 8.257350 9.043984 8.986260 41 H 4.961605 9.416678 5.984883 6.596531 6.564966 42 H 4.873436 6.206641 2.342101 3.300226 4.070427 43 H 3.864567 6.639328 3.905650 2.500757 3.448514 6 7 8 9 10 6 N 0.000000 7 N 2.263713 0.000000 8 N 2.188590 1.351226 0.000000 9 N 7.954139 6.880048 6.008083 0.000000 10 N 15.516058 14.287885 13.497443 7.595309 0.000000 11 C 1.359390 1.320428 2.079420 7.943678 15.446796 12 C 1.321194 2.207503 1.345667 6.764002 14.294169 13 C 3.587935 2.429632 1.439544 4.654409 12.079358 14 C 4.255188 3.355177 2.457917 3.773963 11.360288 15 C 4.256689 3.181569 2.852307 4.678805 12.093893 16 C 4.110852 3.686063 3.419350 5.639847 12.993960 17 C 4.717747 4.240591 4.368570 6.710622 13.837809 18 C 5.426227 4.425115 4.849230 6.962308 13.833142 19 C 5.510316 3.990296 4.450143 6.234629 13.024799 20 C 4.942477 3.321785 3.466615 5.091035 12.167859 21 C 5.696737 4.554494 3.748783 2.375441 9.918117 22 C 6.683922 5.794818 4.828262 1.343149 8.894057 23 C 8.430908 7.929646 6.789450 2.307221 7.768385 24 C 8.826869 7.967994 6.975764 1.337441 6.852268 25 C 10.248430 9.270211 8.337167 2.435341 5.383633 26 C 11.234972 10.412226 9.394688 3.709169 4.836563 27 C 12.556910 11.635691 10.666792 4.853038 3.515163 28 C 12.969369 11.835082 10.988264 5.055194 2.592781 29 C 12.133081 10.850666 10.106568 4.218481 3.499755 30 C 10.762662 9.532491 8.757738 2.834560 4.824144 31 C 14.374073 13.185219 12.370719 6.453499 1.163012 32 H 2.151274 2.099071 3.121655 8.878202 16.340632 33 H 2.152977 3.232074 2.130154 6.567989 14.011603 34 H 3.957013 4.094637 3.570943 5.827430 13.202688 35 H 6.213748 5.303559 5.845834 7.912291 14.557167 36 H 6.194967 4.696434 4.156900 2.549805 9.711446 37 H 9.163866 8.835169 7.640411 3.343283 7.702566 38 H 11.072003 10.453089 9.344304 4.062983 5.640757 39 H 13.351139 12.528602 11.509755 5.815581 3.503032 40 H 12.639664 11.213829 10.578547 4.861834 3.474676 41 H 10.176143 8.809689 8.143807 2.479812 5.640618 42 H 4.213651 2.500481 2.051751 4.733689 11.918300 43 H 4.003773 3.239747 2.080970 4.577128 11.832416 11 12 13 14 15 11 C 0.000000 12 C 2.088214 0.000000 13 C 3.461405 2.510726 0.000000 14 C 4.250380 3.192356 1.549579 0.000000 15 C 3.976342 3.592011 2.536796 1.562274 0.000000 16 C 4.047190 3.693346 3.543024 2.555871 1.397145 17 C 4.435353 4.641861 4.672751 3.827720 2.396241 18 C 4.803226 5.410468 5.053967 4.358259 2.796803 19 C 4.713877 5.321315 4.401462 3.865383 2.430492 20 C 4.281045 4.468201 3.137172 2.588088 1.395042 21 C 5.599311 4.596133 2.494982 1.475639 2.443888 22 C 6.770945 5.483212 3.549796 2.562923 3.647863 23 C 8.779404 7.156508 5.587645 4.724376 5.888986 24 C 8.965112 7.580685 5.646666 4.784114 5.800779 25 C 10.323604 9.006817 6.967135 6.152580 7.075943 26 C 11.418576 9.958211 8.046788 7.277658 8.295452 27 C 12.685198 11.286195 9.291041 8.540577 9.492295 28 C 12.956406 11.738532 9.583126 8.828789 9.632145 29 C 12.009865 10.951523 8.703632 7.935067 8.611633 30 C 10.668219 9.580227 7.365300 6.561291 7.277608 31 C 14.328872 13.147967 10.957256 10.223979 10.986453 32 H 1.081509 3.132220 4.449362 5.204416 4.721377 33 H 3.148535 1.079523 2.835793 3.298787 3.999338 34 H 4.250556 3.477210 3.779206 2.777024 2.177439 35 H 5.550359 6.344747 6.125241 5.445427 3.883450 36 H 5.864358 5.203600 2.912218 2.194607 2.676972 37 H 9.618353 7.884945 6.498387 5.673744 6.856779 38 H 11.380561 9.776137 8.054896 7.314808 8.439042 39 H 13.546777 12.063168 10.151628 9.425070 10.431307 40 H 12.410687 11.505550 9.185581 8.437152 8.977227 41 H 9.975741 9.052238 6.771029 5.958863 6.527841 42 H 3.751651 3.335894 1.087499 2.184349 2.837464 43 H 4.124908 2.784335 1.092384 2.157704 3.474693 16 17 18 19 20 16 C 0.000000 17 C 1.388253 0.000000 18 C 2.434347 1.397585 0.000000 19 C 2.807762 2.401234 1.386339 0.000000 20 C 2.398151 2.727086 2.372111 1.370914 0.000000 21 C 3.572243 4.716903 5.021438 4.309725 3.017365 22 C 4.548017 5.740974 6.166634 5.555663 4.328987 23 C 6.522433 7.750409 8.352258 7.886903 6.709917 24 C 6.624547 7.747090 8.122110 7.489789 6.351905 25 C 7.933492 8.974036 9.233420 8.535631 7.469352 26 C 9.082258 10.170392 10.519475 9.874534 8.785935 27 C 10.308788 11.337773 11.599474 10.908842 9.874236 28 C 10.520321 11.441737 11.539153 10.767160 9.823235 29 C 9.554380 10.400292 10.386384 9.559425 8.671519 30 C 8.221437 9.120019 9.172533 8.368750 7.416894 31 C 11.881709 12.758010 12.795940 12.001981 11.108382 32 H 4.691914 4.788419 4.985030 4.979318 4.814408 33 H 4.031165 5.135839 6.061758 6.023944 5.077173 34 H 1.083427 2.135037 3.403207 3.889965 3.398342 35 H 3.398854 2.139103 1.090766 2.178598 3.380409 36 H 3.962751 4.888296 4.884405 3.936757 2.707428 37 H 7.389485 8.626525 9.306106 8.907524 7.742664 38 H 9.143384 10.304292 10.784910 10.217992 9.079922 39 H 11.207193 12.266874 12.586345 11.928379 10.875041 40 H 9.953203 10.694995 10.544411 9.663561 8.875996 41 H 7.524410 8.343021 8.284956 7.424845 6.527778 42 H 4.050715 4.997260 5.079710 4.172893 2.931250 43 H 4.397560 5.622990 6.100989 5.468030 4.171015 21 22 23 24 25 21 C 0.000000 22 C 1.381801 0.000000 23 C 3.790487 2.423918 0.000000 24 C 3.524228 2.222901 1.406265 0.000000 25 C 4.801474 3.603946 2.553069 1.469000 0.000000 26 C 6.010833 4.722961 3.019904 2.504898 1.401995 27 C 7.212108 5.982970 4.403961 3.774641 2.421631 28 C 7.410261 6.328659 5.211687 4.259696 2.790905 29 C 6.475647 5.552534 4.966293 3.754954 2.421957 30 C 5.109710 4.168145 3.790573 2.475966 1.402559 31 C 8.790610 7.743111 6.615979 5.689593 4.220824 32 H 6.516113 7.740412 9.809805 9.945375 11.281726 33 H 4.614969 5.254719 6.617185 7.219564 8.668852 34 H 3.887038 4.635431 6.316906 6.646031 8.017458 35 H 6.066225 7.178056 9.323497 9.062754 10.119767 36 H 1.084804 2.090326 4.456852 3.862439 4.919532 37 H 4.839315 3.488426 1.082403 2.239475 2.937226 38 H 6.185526 4.832190 2.718062 2.743287 2.167805 39 H 8.144748 6.871177 5.061349 4.652638 3.406590 40 H 6.964430 6.199377 5.912043 4.624973 3.407469 41 H 4.488960 3.784808 4.063990 2.667584 2.151064 42 H 2.686117 3.854336 6.029485 5.846323 7.040142 43 H 2.804744 3.492777 5.177805 5.381160 6.702279 26 27 28 29 30 26 C 0.000000 27 C 1.387092 0.000000 28 C 2.410038 1.401631 0.000000 29 C 2.796060 2.433377 1.402678 0.000000 30 C 2.421447 2.794906 2.409310 1.385941 0.000000 31 C 3.716169 2.449358 1.429919 2.451173 3.716050 32 H 12.411703 13.659662 13.877550 12.883795 11.557745 33 H 9.507607 10.865582 11.434364 10.756225 9.384127 34 H 9.054763 10.335042 10.683308 9.828658 8.476148 35 H 11.411876 12.450410 12.332389 11.153277 9.989018 36 H 6.235333 7.310606 7.306458 6.227438 4.929132 37 H 2.886844 4.216546 5.255933 5.294459 4.305830 38 H 1.084769 2.132045 3.386765 3.880685 3.411579 39 H 2.150131 1.084716 2.159306 3.415007 3.879592 40 H 3.880889 3.414800 2.160086 1.084856 2.150039 41 H 3.400664 3.879442 3.396691 2.147347 1.084607 42 H 8.195736 9.354354 9.505041 8.534757 7.252204 43 H 7.653541 8.918568 9.327916 8.572304 7.250161 31 32 33 34 35 31 C 0.000000 32 H 15.234653 0.000000 33 H 12.855637 4.164757 0.000000 34 H 12.071157 4.976723 3.563105 0.000000 35 H 13.549380 5.559222 7.020044 4.267991 0.000000 36 H 8.624321 6.681391 5.397165 4.515571 5.877225 37 H 6.586995 10.666003 7.240017 7.076809 10.264951 38 H 4.579299 12.407849 9.221070 8.991644 11.709372 39 H 2.671428 14.542376 11.577461 11.167755 13.444539 40 H 2.673550 13.230923 11.396661 10.326441 11.248532 41 H 4.595449 10.816170 8.965821 7.892128 9.078437 42 H 10.829864 4.595515 3.828250 4.516687 6.114660 43 H 10.705893 5.154212 2.772237 4.437370 7.179295 36 37 38 39 40 36 H 0.000000 37 H 5.536616 0.000000 38 H 6.579827 2.229974 0.000000 39 H 8.307181 4.664927 2.456772 0.000000 40 H 6.562141 6.317979 4.965475 4.308749 0.000000 41 H 4.135888 4.788089 4.305443 4.964145 2.482244 42 H 2.683271 7.001247 8.327927 10.262436 8.910511 43 H 3.376442 5.999558 7.560254 9.710470 9.143897 41 42 43 41 H 0.000000 42 H 6.566462 0.000000 43 H 6.792334 1.783713 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3365499 0.0579521 0.0550117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.1232155086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.0785303607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.046983 0.022914 -0.011586 Rot= 0.999998 -0.000394 0.000152 0.001719 Ang= -0.20 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3322 2710. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2314 24. Error on total polarization charges = 0.00999 SCF Done: E(RAPFD) = -1753.59098365 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000962181 -0.000424142 -0.000807206 2 9 0.000399994 0.000457223 0.000454218 3 9 -0.000081376 0.000087139 0.000444726 4 8 0.000136992 -0.000846376 0.000948050 5 1 -0.000260457 0.000064251 0.000087548 6 7 0.000405828 0.000203830 0.000763558 7 7 0.000320548 -0.000102004 -0.000129462 8 7 -0.000373050 -0.000055848 0.000872916 9 7 0.000264608 -0.000151391 0.000215038 10 7 0.000044578 -0.000859987 0.000150468 11 6 -0.000545850 0.000211519 -0.000447294 12 6 -0.000058035 -0.000307893 -0.000705120 13 6 0.000442191 -0.000165044 -0.000272942 14 6 0.000393080 0.001223439 -0.001024792 15 6 -0.000099694 -0.000841282 0.000096904 16 6 -0.000186836 0.000167616 0.000257312 17 6 -0.000329688 -0.000526684 -0.000179754 18 6 0.000052472 0.000837071 -0.000028867 19 6 -0.000025227 -0.001449690 -0.000068907 20 6 -0.000103587 0.000844408 -0.000452113 21 6 -0.000373120 0.000020253 0.000575844 22 6 -0.000670422 0.000619167 -0.000081394 23 6 -0.000874224 0.000176406 0.000281134 24 6 0.000561274 -0.000044648 -0.000520906 25 6 0.000162448 -0.000276964 -0.000024055 26 6 -0.000118824 0.000164936 0.000209338 27 6 0.000137040 -0.000077983 -0.000586415 28 6 -0.000039886 -0.000752785 0.000583133 29 6 0.000055423 -0.000176649 -0.000187370 30 6 -0.000142080 0.000297215 0.000311814 31 6 -0.000069043 0.001751246 -0.000504301 32 1 0.000043817 0.000030869 -0.000020373 33 1 -0.000025317 -0.000053424 -0.000031176 34 1 0.000070136 -0.000025999 -0.000320009 35 1 0.000061366 0.000037185 0.000019989 36 1 -0.000024354 0.000070708 0.000003844 37 1 -0.000085068 0.000071674 0.000039895 38 1 0.000043976 -0.000091413 -0.000044795 39 1 -0.000011640 -0.000025184 0.000071467 40 1 -0.000029518 0.000076961 0.000065435 41 1 0.000041433 -0.000029777 -0.000040703 42 1 -0.000113165 -0.000027076 0.000063993 43 1 0.000041076 -0.000100870 -0.000038669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751246 RMS 0.000432962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001860398 RMS 0.000298749 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.41D-04 DEPred=-2.14D-04 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 4.0386D-01 3.8132D-01 Trust test= 6.56D-01 RLast= 1.27D-01 DXMaxT set to 3.81D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00248 0.00838 0.01134 0.01165 0.01211 Eigenvalues --- 0.01382 0.01425 0.01546 0.01575 0.01690 Eigenvalues --- 0.01731 0.01791 0.01829 0.01894 0.02029 Eigenvalues --- 0.02062 0.02065 0.02094 0.02124 0.02132 Eigenvalues --- 0.02154 0.02166 0.02166 0.02187 0.02197 Eigenvalues --- 0.02200 0.02203 0.02230 0.02246 0.02268 Eigenvalues --- 0.02304 0.02400 0.02442 0.02509 0.02529 Eigenvalues --- 0.02851 0.03627 0.04563 0.05505 0.06722 Eigenvalues --- 0.07080 0.07806 0.09201 0.11803 0.12687 Eigenvalues --- 0.15979 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16083 Eigenvalues --- 0.16202 0.17206 0.18978 0.22001 0.22029 Eigenvalues --- 0.22906 0.23035 0.23445 0.23530 0.23705 Eigenvalues --- 0.23743 0.23981 0.24457 0.24862 0.24945 Eigenvalues --- 0.24970 0.24995 0.24998 0.24999 0.25740 Eigenvalues --- 0.27018 0.27175 0.27917 0.29576 0.34269 Eigenvalues --- 0.34394 0.34734 0.34891 0.34998 0.35251 Eigenvalues --- 0.35298 0.35313 0.35378 0.35488 0.35531 Eigenvalues --- 0.35731 0.35766 0.35827 0.35953 0.37511 Eigenvalues --- 0.40169 0.40992 0.41540 0.42314 0.42452 Eigenvalues --- 0.43526 0.43637 0.44378 0.45324 0.45474 Eigenvalues --- 0.46207 0.46516 0.46663 0.46734 0.47987 Eigenvalues --- 0.48456 0.48922 0.51367 0.51772 0.51979 Eigenvalues --- 0.53392 0.53877 0.54192 0.55668 0.56741 Eigenvalues --- 0.59480 0.63115 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.45942509D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76030 0.23970 Iteration 1 RMS(Cart)= 0.01077911 RMS(Int)= 0.00016002 Iteration 2 RMS(Cart)= 0.00016564 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35588 0.00022 -0.00069 0.00194 0.00125 3.35713 R2 3.18047 0.00044 -0.00086 0.00225 0.00140 3.18186 R3 2.55387 -0.00075 0.00050 -0.00165 -0.00115 2.55273 R4 2.59921 0.00026 -0.00001 0.00070 0.00069 2.59990 R5 1.82680 0.00024 -0.00051 0.00136 0.00085 1.82765 R6 2.66239 0.00071 -0.00017 0.00118 0.00101 2.66340 R7 2.56887 -0.00002 0.00018 -0.00047 -0.00029 2.56858 R8 2.49670 -0.00034 -0.00005 0.00002 -0.00003 2.49666 R9 2.55345 0.00029 -0.00034 0.00117 0.00082 2.55427 R10 2.49525 -0.00008 -0.00005 0.00007 0.00002 2.49527 R11 2.54294 0.00034 -0.00009 0.00042 0.00032 2.54326 R12 2.72034 -0.00032 0.00018 -0.00076 -0.00058 2.71977 R13 2.53818 -0.00040 0.00005 -0.00040 -0.00035 2.53783 R14 2.52740 -0.00044 0.00007 -0.00079 -0.00073 2.52667 R15 2.19777 -0.00019 0.00010 -0.00029 -0.00019 2.19758 R16 2.04376 0.00004 -0.00016 0.00044 0.00028 2.04404 R17 2.04000 0.00003 -0.00018 0.00046 0.00028 2.04028 R18 2.92828 0.00008 0.00007 0.00000 0.00008 2.92836 R19 2.05507 -0.00005 -0.00024 0.00053 0.00029 2.05536 R20 2.06431 0.00006 -0.00018 0.00045 0.00027 2.06457 R21 2.95227 -0.00023 0.00166 -0.00417 -0.00251 2.94976 R22 2.78855 -0.00010 -0.00069 0.00168 0.00099 2.78955 R23 2.64022 0.00010 -0.00001 0.00010 0.00009 2.64031 R24 2.63625 0.00023 0.00052 -0.00068 -0.00016 2.63609 R25 2.62342 0.00009 -0.00012 0.00038 0.00025 2.62367 R26 2.04738 0.00003 -0.00014 0.00041 0.00027 2.04765 R27 2.64105 0.00011 0.00009 -0.00014 -0.00005 2.64100 R28 2.61980 -0.00073 0.00050 -0.00162 -0.00112 2.61868 R29 2.06125 -0.00003 -0.00001 -0.00000 -0.00001 2.06124 R30 2.59065 -0.00065 0.00025 -0.00109 -0.00084 2.58982 R31 2.61123 -0.00090 -0.00025 -0.00057 -0.00082 2.61040 R32 2.04998 0.00007 -0.00003 0.00002 -0.00001 2.04998 R33 2.65746 -0.00013 0.00033 -0.00065 -0.00032 2.65714 R34 2.04545 -0.00002 -0.00003 0.00002 -0.00001 2.04544 R35 2.77601 -0.00001 0.00007 -0.00019 -0.00012 2.77589 R36 2.64939 -0.00010 0.00013 -0.00040 -0.00027 2.64912 R37 2.65045 0.00021 0.00007 0.00013 0.00020 2.65065 R38 2.62122 -0.00020 0.00001 -0.00026 -0.00025 2.62097 R39 2.04992 0.00010 -0.00020 0.00057 0.00037 2.05029 R40 2.64870 0.00017 0.00009 0.00001 0.00010 2.64880 R41 2.04982 0.00007 -0.00012 0.00036 0.00024 2.05006 R42 2.65068 -0.00007 0.00009 -0.00026 -0.00017 2.65051 R43 2.70216 -0.00001 -0.00015 0.00031 0.00016 2.70231 R44 2.61905 -0.00021 -0.00007 -0.00011 -0.00018 2.61887 R45 2.05008 0.00009 -0.00011 0.00038 0.00026 2.05034 R46 2.04961 0.00002 -0.00009 0.00021 0.00012 2.04973 A1 1.55225 -0.00049 -0.00017 -0.00048 -0.00062 1.55163 A2 1.90610 -0.00021 0.00123 -0.00329 -0.00206 1.90403 A3 1.78602 0.00042 -0.00103 0.00342 0.00238 1.78841 A4 1.78389 0.00023 -0.00128 0.00386 0.00258 1.78647 A5 1.91771 -0.00023 0.00082 -0.00235 -0.00152 1.91619 A6 2.11226 -0.00035 -0.00020 -0.00013 -0.00033 2.11193 A7 2.24567 0.00059 -0.00052 0.00235 0.00184 2.24750 A8 1.95555 -0.00030 -0.00052 0.00035 -0.00016 1.95540 A9 2.01197 -0.00030 0.00139 -0.00432 -0.00294 2.00904 A10 2.15038 0.00017 -0.00063 0.00206 0.00142 2.15181 A11 2.12082 0.00013 -0.00077 0.00226 0.00149 2.12231 A12 1.92508 -0.00012 0.00010 -0.00061 -0.00050 1.92457 A13 2.21995 0.00001 -0.00000 0.00010 0.00010 2.22005 A14 2.13816 0.00011 -0.00010 0.00051 0.00040 2.13856 A15 1.92990 -0.00011 -0.00013 -0.00011 -0.00024 1.92966 A16 1.88066 0.00004 -0.00004 -0.00026 -0.00031 1.88036 A17 1.91620 0.00006 -0.00008 0.00088 0.00080 1.91700 A18 1.93088 -0.00012 0.00041 -0.00198 -0.00157 1.92931 A19 1.88962 0.00011 0.00022 0.00034 0.00056 1.89019 A20 1.91676 0.00002 -0.00039 0.00115 0.00077 1.91752 A21 1.82835 0.00002 -0.00039 0.00123 0.00085 1.82919 A22 1.95594 0.00041 0.00120 -0.00167 -0.00047 1.95546 A23 1.96591 -0.00060 -0.00122 -0.00123 -0.00245 1.96346 A24 1.90615 -0.00002 0.00068 -0.00065 0.00004 1.90619 A25 1.93903 0.00031 -0.00057 0.00189 0.00133 1.94036 A26 1.86894 -0.00010 0.00032 0.00045 0.00077 1.86971 A27 2.08307 0.00078 -0.00075 0.00217 0.00142 2.08449 A28 2.12971 -0.00061 0.00132 -0.00301 -0.00169 2.12802 A29 2.06615 -0.00017 -0.00046 0.00050 0.00004 2.06619 A30 2.07166 -0.00008 0.00024 -0.00061 -0.00037 2.07129 A31 2.13364 0.00025 -0.00021 0.00089 0.00068 2.13432 A32 2.07654 -0.00018 0.00006 -0.00063 -0.00057 2.07597 A33 2.06524 0.00006 -0.00022 0.00047 0.00024 2.06548 A34 2.09099 -0.00017 0.00036 -0.00122 -0.00086 2.09013 A35 2.12604 0.00012 -0.00015 0.00088 0.00073 2.12677 A36 2.08051 -0.00039 0.00062 -0.00198 -0.00136 2.07915 A37 2.06000 0.00025 -0.00042 0.00143 0.00102 2.06102 A38 2.14180 0.00013 -0.00018 0.00054 0.00036 2.14215 A39 2.07176 0.00068 -0.00106 0.00285 0.00179 2.07355 A40 2.04752 -0.00002 0.00044 -0.00082 -0.00037 2.04715 A41 2.08826 0.00020 -0.00130 0.00250 0.00120 2.08946 A42 2.14629 -0.00017 0.00081 -0.00150 -0.00070 2.14560 A43 2.22502 -0.00152 -0.00141 -0.00059 -0.00200 2.22302 A44 2.04502 0.00076 0.00085 0.00012 0.00098 2.04600 A45 2.01313 0.00076 0.00056 0.00047 0.00102 2.01415 A46 1.96778 0.00050 0.00058 -0.00027 0.00033 1.96811 A47 2.19663 -0.00105 -0.00090 -0.00015 -0.00105 2.19557 A48 2.11736 0.00055 0.00021 0.00046 0.00066 2.11803 A49 1.95147 0.00002 0.00031 -0.00055 -0.00020 1.95127 A50 2.10087 0.00009 -0.00050 0.00138 0.00089 2.10176 A51 2.23062 -0.00010 0.00025 -0.00089 -0.00063 2.22999 A52 1.99754 0.00028 -0.00021 0.00092 0.00073 1.99827 A53 2.10013 -0.00021 0.00020 -0.00077 -0.00058 2.09955 A54 2.18546 -0.00007 -0.00003 -0.00013 -0.00016 2.18530 A55 2.12022 0.00008 -0.00026 0.00068 0.00042 2.12064 A56 2.07903 -0.00003 0.00004 -0.00015 -0.00011 2.07891 A57 2.08393 -0.00005 0.00022 -0.00053 -0.00031 2.08363 A58 2.10332 -0.00003 -0.00015 0.00021 0.00006 2.10338 A59 2.10820 -0.00002 0.00025 -0.00058 -0.00033 2.10788 A60 2.07159 0.00005 -0.00010 0.00037 0.00027 2.07186 A61 2.08713 0.00012 -0.00020 0.00069 0.00049 2.08762 A62 2.10125 -0.00003 -0.00019 0.00033 0.00014 2.10139 A63 2.09479 -0.00009 0.00039 -0.00102 -0.00063 2.09416 A64 2.10123 -0.00012 0.00044 -0.00115 -0.00071 2.10051 A65 2.09034 0.00042 -0.00005 0.00097 0.00091 2.09125 A66 2.09162 -0.00030 -0.00039 0.00019 -0.00020 2.09142 A67 2.08622 0.00004 -0.00033 0.00076 0.00042 2.08664 A68 2.09434 -0.00007 0.00041 -0.00107 -0.00065 2.09369 A69 2.10262 0.00004 -0.00008 0.00031 0.00023 2.10285 A70 2.10453 0.00004 0.00003 0.00002 0.00005 2.10457 A71 2.08015 -0.00008 0.00034 -0.00093 -0.00059 2.07956 A72 2.09851 0.00004 -0.00037 0.00091 0.00054 2.09905 A73 3.16311 -0.00186 -0.00728 -0.03979 -0.04707 3.11604 A74 3.14425 -0.00018 -0.00120 -0.00260 -0.00380 3.14045 D1 -0.01712 0.00042 0.00622 -0.00125 0.00497 -0.01215 D2 3.06759 0.00029 0.00438 -0.00049 0.00389 3.07149 D3 0.01117 -0.00045 -0.00666 0.00183 -0.00482 0.00635 D4 3.13161 -0.00013 -0.00147 -0.00066 -0.00213 3.12949 D5 -2.88910 -0.00010 -0.00409 0.00770 0.00361 -2.88549 D6 -0.82446 0.00010 -0.00289 0.00681 0.00392 -0.82054 D7 1.28442 -0.00016 -0.00248 0.00529 0.00281 1.28723 D8 -0.00047 0.00029 0.00203 0.00098 0.00300 0.00253 D9 3.13620 -0.00002 0.00019 -0.00100 -0.00081 3.13539 D10 -0.00808 -0.00020 -0.00135 -0.00062 -0.00197 -0.01005 D11 3.13246 -0.00010 0.00034 -0.00245 -0.00211 3.13035 D12 -0.01309 0.00011 0.00083 0.00046 0.00128 -0.01181 D13 -3.03383 0.00003 -0.00001 0.00128 0.00128 -3.03255 D14 0.00843 -0.00025 -0.00180 -0.00090 -0.00270 0.00574 D15 -3.12833 0.00005 -0.00000 0.00105 0.00104 -3.12728 D16 0.01401 0.00006 0.00038 0.00008 0.00046 0.01447 D17 -3.12659 -0.00003 -0.00122 0.00181 0.00059 -3.12600 D18 3.02289 0.00006 0.00134 -0.00109 0.00025 3.02313 D19 -0.11771 -0.00003 -0.00026 0.00064 0.00038 -0.11733 D20 1.75838 -0.00012 0.00083 -0.00355 -0.00272 1.75566 D21 -0.35385 0.00007 0.00043 -0.00090 -0.00047 -0.35432 D22 -2.44089 -0.00001 0.00097 -0.00264 -0.00167 -2.44256 D23 -1.23749 -0.00014 -0.00028 -0.00215 -0.00243 -1.23992 D24 2.93347 0.00004 -0.00068 0.00050 -0.00018 2.93329 D25 0.84643 -0.00003 -0.00014 -0.00124 -0.00138 0.84505 D26 0.01836 -0.00028 -0.00392 0.00027 -0.00366 0.01469 D27 -3.06928 -0.00009 -0.00214 -0.00043 -0.00258 -3.07186 D28 -0.00990 -0.00006 -0.00124 0.00117 -0.00007 -0.00996 D29 -3.13973 0.00004 0.00118 -0.00082 0.00036 -3.13936 D30 1.19436 0.00048 0.00891 0.00025 0.00916 1.20352 D31 -0.90376 -0.00000 0.00737 0.00185 0.00922 -0.89454 D32 -2.96147 -0.00006 0.00689 0.00057 0.00746 -2.95400 D33 -3.00668 0.00038 0.00904 -0.00142 0.00762 -2.99906 D34 1.17839 -0.00010 0.00750 0.00019 0.00768 1.18607 D35 -0.87932 -0.00016 0.00702 -0.00110 0.00593 -0.87340 D36 -0.90552 0.00041 0.00895 -0.00098 0.00797 -0.89755 D37 -3.00364 -0.00008 0.00741 0.00063 0.00804 -2.99561 D38 1.22184 -0.00013 0.00693 -0.00066 0.00628 1.22811 D39 -0.06543 -0.00046 -0.00077 -0.00322 -0.00399 -0.06942 D40 -3.10637 -0.00048 -0.00205 0.00075 -0.00130 -3.10767 D41 1.95246 -0.00021 -0.00012 -0.00308 -0.00320 1.94925 D42 -1.08848 -0.00022 -0.00140 0.00089 -0.00052 -1.08900 D43 -2.22951 0.00010 -0.00023 -0.00091 -0.00114 -2.23065 D44 1.01274 0.00008 -0.00151 0.00305 0.00154 1.01428 D45 0.13775 -0.00015 -0.00242 0.00232 -0.00009 0.13766 D46 -3.00911 -0.00013 -0.00246 0.00251 0.00005 -3.00906 D47 -1.90735 -0.00000 -0.00077 0.00030 -0.00046 -1.90781 D48 1.22898 0.00002 -0.00081 0.00049 -0.00032 1.22867 D49 2.29570 -0.00009 -0.00147 -0.00026 -0.00173 2.29397 D50 -0.85115 -0.00008 -0.00151 -0.00008 -0.00159 -0.85274 D51 -3.07051 0.00007 -0.00147 0.00447 0.00300 -3.06751 D52 0.01476 -0.00010 0.00061 -0.00283 -0.00222 0.01254 D53 -0.02590 0.00006 -0.00014 0.00044 0.00030 -0.02560 D54 3.05937 -0.00011 0.00194 -0.00686 -0.00492 3.05445 D55 0.02462 -0.00025 0.00227 -0.00888 -0.00662 0.01801 D56 3.11525 -0.00002 0.00122 -0.00473 -0.00351 3.11174 D57 -3.01726 -0.00032 0.00102 -0.00505 -0.00403 -3.02129 D58 0.07337 -0.00009 -0.00003 -0.00090 -0.00093 0.07244 D59 3.13697 -0.00007 0.00031 -0.00235 -0.00204 3.13493 D60 -0.05082 0.00001 0.00003 0.00092 0.00095 -0.04987 D61 0.04983 0.00007 -0.00170 0.00466 0.00296 0.05279 D62 -3.13797 0.00016 -0.00197 0.00793 0.00596 -3.13201 D63 -3.10524 0.00002 0.00005 0.00128 0.00132 -3.10392 D64 0.08004 0.00004 -0.00042 0.00143 0.00101 0.08106 D65 0.08322 -0.00007 0.00034 -0.00209 -0.00174 0.08148 D66 -3.01468 -0.00005 -0.00013 -0.00193 -0.00205 -3.01673 D67 -0.03641 0.00005 -0.00053 0.00169 0.00115 -0.03525 D68 3.05934 0.00003 -0.00004 0.00154 0.00149 3.06084 D69 3.04793 0.00026 -0.00065 0.00396 0.00331 3.05124 D70 -0.04156 0.00003 0.00037 -0.00019 0.00018 -0.04138 D71 0.07301 -0.00003 0.00131 -0.00374 -0.00242 0.07058 D72 -3.12999 -0.00018 -0.00066 -0.00294 -0.00360 -3.13359 D73 -3.06341 -0.00004 0.00136 -0.00392 -0.00256 -3.06597 D74 0.01678 -0.00020 -0.00062 -0.00313 -0.00374 0.01304 D75 -0.00343 0.00039 0.00610 -0.00216 0.00394 0.00051 D76 3.12573 0.00028 0.00355 -0.00006 0.00349 3.12922 D77 -3.12193 0.00005 0.00044 0.00053 0.00098 -3.12095 D78 0.00724 -0.00006 -0.00211 0.00263 0.00052 0.00776 D79 -2.97349 -0.00007 -0.00127 0.00019 -0.00107 -2.97456 D80 0.16509 -0.00006 -0.00105 0.00006 -0.00099 0.16410 D81 0.18121 0.00004 0.00143 -0.00204 -0.00060 0.18061 D82 -2.96340 0.00005 0.00165 -0.00217 -0.00052 -2.96392 D83 -3.14004 0.00001 -0.00004 0.00031 0.00026 -3.13977 D84 0.01423 0.00002 -0.00021 0.00081 0.00060 0.01482 D85 0.00458 -0.00000 -0.00026 0.00044 0.00018 0.00476 D86 -3.12434 0.00000 -0.00042 0.00094 0.00051 -3.12383 D87 3.14009 -0.00001 -0.00002 -0.00026 -0.00027 3.13981 D88 0.00149 -0.00002 0.00016 -0.00081 -0.00065 0.00084 D89 -0.00446 -0.00000 0.00019 -0.00038 -0.00019 -0.00465 D90 3.14013 -0.00001 0.00037 -0.00093 -0.00057 3.13956 D91 -0.00159 0.00000 0.00014 -0.00021 -0.00007 -0.00166 D92 -3.13887 0.00000 0.00001 0.00003 0.00004 -3.13883 D93 3.12759 -0.00000 0.00031 -0.00071 -0.00040 3.12719 D94 -0.00969 -0.00000 0.00018 -0.00047 -0.00029 -0.00998 D95 -0.00157 -0.00000 0.00004 -0.00007 -0.00003 -0.00160 D96 -3.14139 0.00000 -0.00006 0.00016 0.00011 -3.14128 D97 3.13573 0.00000 0.00017 -0.00031 -0.00014 3.13559 D98 -0.00409 0.00000 0.00007 -0.00007 -0.00000 -0.00409 D99 0.00169 -0.00000 -0.00011 0.00012 0.00002 0.00171 D100 3.14129 0.00000 -0.00014 0.00031 0.00017 3.14146 D101 3.14151 -0.00001 -0.00001 -0.00011 -0.00012 3.14139 D102 -0.00208 0.00000 -0.00004 0.00008 0.00004 -0.00204 D103 0.00135 0.00000 -0.00001 0.00010 0.00009 0.00144 D104 3.13991 0.00001 -0.00019 0.00066 0.00047 3.14038 D105 -3.13824 -0.00000 0.00002 -0.00008 -0.00006 -3.13830 D106 0.00033 0.00001 -0.00016 0.00047 0.00031 0.00064 Item Value Threshold Converged? Maximum Force 0.001860 0.000002 NO RMS Force 0.000299 0.000001 NO Maximum Displacement 0.081712 0.000006 NO RMS Displacement 0.010780 0.000004 NO Predicted change in Energy=-7.321218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179052 5.332329 7.762366 2 9 0 -0.107492 7.425506 1.277375 3 9 0 2.991688 10.128233 4.850715 4 8 0 2.673250 5.904281 5.067503 5 1 0 1.723831 5.729420 5.009125 6 7 0 4.858457 6.185216 1.565571 7 7 0 4.828506 8.200243 2.591768 8 7 0 4.677975 7.204661 3.493514 9 7 0 1.861381 7.715103 8.775965 10 7 0 -0.060126 9.130160 15.994687 11 6 0 4.936532 7.537672 1.454715 12 6 0 4.687554 6.014886 2.864527 13 6 0 4.389454 7.492082 4.873932 14 6 0 2.880663 7.294783 5.167090 15 6 0 2.044700 8.088566 4.114650 16 6 0 1.284928 7.389962 3.172923 17 6 0 0.618753 8.108234 2.189095 18 6 0 0.641127 9.505144 2.152903 19 6 0 1.426079 10.191038 3.065968 20 6 0 2.124400 9.476870 4.004319 21 6 0 2.522029 7.825567 6.497020 22 6 0 2.176487 7.103344 7.622703 23 6 0 1.771480 5.492330 9.388208 24 6 0 1.641217 6.841120 9.763588 25 6 0 1.279947 7.315512 11.106053 26 6 0 1.236750 6.444634 12.203731 27 6 0 0.890858 6.914248 13.462095 28 6 0 0.584543 8.271091 13.634918 29 6 0 0.628396 9.152028 12.544376 30 6 0 0.975138 8.672056 11.291394 31 6 0 0.227720 8.760125 14.930460 32 1 0 5.084490 8.048595 0.512881 33 1 0 4.567541 5.079380 3.389991 34 1 0 1.243418 6.307418 3.150726 35 1 0 0.002435 10.010367 1.427239 36 1 0 2.530830 8.903322 6.620143 37 1 0 1.624866 4.615296 10.005380 38 1 0 1.484214 5.394491 12.089226 39 1 0 0.860500 6.239177 14.310765 40 1 0 0.389959 10.201072 12.685335 41 1 0 1.011590 9.342898 10.439837 42 1 0 4.684331 8.521083 5.066772 43 1 0 4.955547 6.816461 5.519445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.187821 0.000000 3 F 5.669107 5.447789 0.000000 4 O 2.798865 4.940822 4.241482 0.000000 5 H 2.818730 4.489589 4.580624 0.967151 0.000000 6 N 6.804916 5.126599 5.461170 4.137340 4.678856 7 N 6.479168 5.166423 3.491974 4.005726 4.646245 8 N 5.288983 5.278327 3.637696 2.861355 3.633233 9 N 2.608813 7.758169 4.744300 4.206055 4.260392 10 N 9.338552 14.815781 11.597320 11.716697 11.637444 11 C 7.228671 5.048387 4.693212 4.565375 5.121041 12 C 5.545024 5.244174 4.872425 2.987098 3.669393 13 C 4.230066 5.758661 2.983887 2.346047 3.198563 14 C 3.328504 4.906734 2.853219 1.409409 1.952838 15 C 4.573917 3.622390 2.366182 2.464570 2.543347 16 C 5.108453 2.352275 3.636776 2.779231 2.514294 17 C 6.418841 1.350845 4.098223 4.166965 3.851302 18 C 7.158468 2.377366 3.632020 5.058719 4.856578 19 C 6.799278 3.633052 2.374952 4.892635 4.875506 20 C 5.594919 4.077457 1.375808 3.767624 3.900445 21 C 2.816907 5.858252 2.869351 2.399526 2.691613 22 C 1.776514 6.751558 4.183112 2.865933 2.987198 23 C 1.683769 8.547123 6.600708 4.432988 4.385755 24 C 2.563319 8.684198 6.063432 4.898568 4.883402 25 C 3.990194 9.926731 7.068996 6.355859 6.315477 26 C 4.674492 11.052345 8.409254 7.299401 7.246456 27 C 6.053827 12.236236 9.428629 8.640956 8.576150 28 C 6.757636 12.405756 9.295458 9.130448 9.064346 29 C 6.313657 11.422247 8.107438 8.404340 8.348307 30 C 5.005719 10.149214 6.904294 7.020041 6.977575 31 C 8.181629 13.722255 10.540991 10.555301 10.481240 32 H 8.268899 5.284824 5.246095 5.581823 6.073617 33 H 4.988640 5.641222 5.487071 2.661362 3.336291 34 H 4.805563 2.566032 4.532664 2.425072 2.004626 35 H 8.170405 2.591534 4.546395 6.102845 5.841200 36 H 3.765688 6.139206 2.200835 3.380121 3.649696 37 H 2.419168 9.331474 7.670153 5.209915 5.119924 38 H 4.382737 11.115515 8.779341 7.139908 7.092067 39 H 6.741104 13.123020 10.447931 9.425291 9.355517 40 H 7.151303 11.751288 8.255639 9.039203 8.983267 41 H 4.961500 9.427589 5.981289 6.591447 6.561794 42 H 4.869374 6.206560 2.344067 3.300319 4.069554 43 H 3.865523 6.633283 3.907912 2.499040 3.447619 6 7 8 9 10 6 N 0.000000 7 N 2.261485 0.000000 8 N 2.188333 1.351662 0.000000 9 N 7.956934 6.876299 6.008165 0.000000 10 N 15.526253 14.296913 13.506906 7.602929 0.000000 11 C 1.359236 1.320440 2.081934 7.942842 15.456824 12 C 1.321176 2.206819 1.345838 6.769275 14.305471 13 C 3.587912 2.429512 1.439239 4.654756 12.089387 14 C 4.256024 3.353540 2.457501 3.773537 11.368980 15 C 4.247089 3.175093 2.846267 4.679844 12.109934 16 C 4.099403 3.681201 3.413192 5.641994 13.009039 17 C 4.697006 4.229968 4.358352 6.714576 13.859999 18 C 5.399328 4.407892 4.835866 6.968373 13.864609 19 C 5.484434 3.970471 4.435772 6.238896 13.057031 20 C 4.925195 3.307154 3.456096 5.093291 12.192674 21 C 5.698143 4.550957 3.748957 2.375342 9.928503 22 C 6.687658 5.791952 4.828863 1.342964 8.899468 23 C 8.438197 7.929048 6.791702 2.307302 7.761067 24 C 8.831100 7.964988 6.976238 1.337055 6.852801 25 C 10.252029 9.266502 8.337244 2.434553 5.384003 26 C 11.240751 10.410221 9.396146 3.708616 4.823411 27 C 12.561871 11.632835 10.667671 4.852123 3.496951 28 C 12.972522 11.830782 10.988245 5.054588 2.592703 29 C 12.133819 10.844410 10.104922 4.217337 3.518407 30 C 10.763651 9.526518 8.756209 2.833473 4.837623 31 C 14.376861 13.180441 12.370448 6.452808 1.162911 32 H 2.152076 2.100071 3.124364 8.875709 16.350021 33 H 2.153140 3.231880 2.130664 6.578682 14.025067 34 H 3.949196 4.092442 3.566333 5.831533 13.214933 35 H 6.183192 5.284282 5.831136 7.920082 14.594150 36 H 6.193113 4.690570 4.155899 2.550999 9.728648 37 H 9.173393 8.836108 7.643997 3.343083 7.687327 38 H 11.079624 10.452667 9.346823 4.062658 5.620751 39 H 13.357640 12.527001 11.511655 5.814992 3.470004 40 H 12.638976 11.206432 10.576159 4.860895 3.507313 41 H 10.174573 8.801516 8.140384 2.477970 5.661289 42 H 4.212482 2.499874 2.051378 4.730408 11.928964 43 H 4.005123 3.240723 2.081380 4.581085 11.842335 11 12 13 14 15 11 C 0.000000 12 C 2.090081 0.000000 13 C 3.463007 2.511708 0.000000 14 C 4.250567 3.194493 1.549619 0.000000 15 C 3.967547 3.584359 2.535779 1.560947 0.000000 16 C 4.038350 3.682907 3.541460 2.555803 1.397194 17 C 4.416794 4.625306 4.669708 3.827060 2.396137 18 C 4.775868 5.390907 5.050384 4.357355 2.797349 19 C 4.686125 5.302645 4.397123 3.862489 2.429572 20 C 4.262518 4.455807 3.134658 2.585628 1.394960 21 C 5.597995 4.600333 2.496578 1.476165 2.443910 22 C 6.771305 5.489120 3.550224 2.561748 3.646158 23 C 8.783011 7.164842 5.588514 4.721966 5.884344 24 C 8.965582 7.586822 5.646707 4.782241 5.799088 25 C 10.323192 9.012556 6.967033 6.150935 7.075463 26 C 11.420353 9.965614 8.047524 7.275955 8.293885 27 C 12.685949 11.293015 9.291427 8.538807 9.491317 28 C 12.955117 11.744210 9.583271 8.827766 9.633321 29 C 12.006114 10.955269 8.702684 7.933878 8.613777 30 C 10.664883 9.584084 7.364355 6.560107 7.279429 31 C 14.327003 13.153448 10.957268 10.222951 10.987909 32 H 1.081659 3.134290 4.451016 5.204493 4.713243 33 H 3.150340 1.079669 2.838120 3.303279 3.993126 34 H 4.246065 3.468365 3.777620 2.778702 2.178002 35 H 5.519084 6.322974 6.121061 5.444729 3.884114 36 H 5.859527 5.205687 2.914676 2.195710 2.679113 37 H 9.623995 7.894979 6.500047 5.671484 6.851318 38 H 11.384399 9.784751 8.056102 7.312807 8.435997 39 H 13.549102 12.071165 10.152690 9.423490 10.429925 40 H 12.405316 11.508334 9.184368 8.436476 8.980952 41 H 9.969776 9.053933 6.768662 5.957354 6.530594 42 H 3.752021 3.336303 1.087651 2.183367 2.839235 43 H 4.128260 2.786204 1.092525 2.158260 3.473431 16 17 18 19 20 16 C 0.000000 17 C 1.388388 0.000000 18 C 2.434936 1.397557 0.000000 19 C 2.806669 2.399740 1.385745 0.000000 20 C 2.398148 2.726751 2.372476 1.370472 0.000000 21 C 3.573484 4.718111 5.022960 4.309139 3.016367 22 C 4.547259 5.741118 6.168038 5.555251 4.327706 23 C 6.516710 7.745900 8.350450 7.884662 6.707263 24 C 6.623068 7.747512 8.125253 7.491753 6.352151 25 C 7.933481 8.976509 9.239128 8.540081 7.471224 26 C 9.080278 10.170664 10.523337 9.877758 8.787077 27 C 10.307698 11.339319 11.604867 10.913445 9.876142 28 C 10.522369 11.447032 11.548279 10.774836 9.827181 29 C 9.558245 10.407759 10.397479 9.568494 8.676182 30 C 8.224920 9.126705 9.182463 8.376652 7.420916 31 C 11.884221 12.764021 12.805933 12.010402 11.112681 32 H 4.684687 4.770331 4.955268 4.948968 4.795023 33 H 4.020131 5.119476 6.044377 6.008562 5.067963 34 H 1.083568 2.134919 3.403506 3.888838 3.398556 35 H 3.399812 2.139715 1.090764 2.178264 3.380635 36 H 3.965584 4.891052 4.887679 3.938382 2.708630 37 H 7.382195 8.620162 9.302674 8.904149 7.739326 38 H 9.139041 10.301748 10.786046 10.219073 9.079723 39 H 11.205176 12.267302 12.590802 11.932417 10.876715 40 H 9.959382 10.705296 10.558387 9.675013 8.882161 41 H 7.529721 8.351853 8.296797 7.434050 6.532395 42 H 4.052411 4.998038 5.080011 4.172310 2.931822 43 H 4.394145 5.618513 6.097281 5.464839 4.169985 21 22 23 24 25 21 C 0.000000 22 C 1.381365 0.000000 23 C 3.790288 2.424129 0.000000 24 C 3.523554 2.222310 1.406098 0.000000 25 C 4.800636 3.603127 2.552761 1.468937 0.000000 26 C 6.010446 4.722586 3.019931 2.505013 1.401853 27 C 7.211344 5.982231 4.403850 3.774565 2.421433 28 C 7.409584 6.328083 5.211993 4.260114 2.791393 29 C 6.474247 5.551267 4.966028 3.754849 2.422000 30 C 5.108370 4.166940 3.790374 2.475920 1.402666 31 C 8.789776 7.742475 6.616512 5.690090 4.221395 32 H 6.513514 7.739480 9.812337 9.944330 11.279506 33 H 4.623774 5.265874 6.630769 7.231172 8.680218 34 H 3.890669 4.637100 6.312639 6.646279 8.019029 35 H 6.068309 7.180603 9.323047 9.067769 10.127868 36 H 1.084801 2.090599 4.457988 3.863332 4.920288 37 H 4.839352 3.488813 1.082398 2.238978 2.936259 38 H 6.185464 4.832106 2.718013 2.743352 2.167643 39 H 8.144442 6.870864 5.061545 4.652814 3.406555 40 H 6.963045 6.198213 5.912013 4.625098 3.407736 41 H 4.486594 3.782702 4.063279 2.666953 2.150850 42 H 2.684195 3.851240 6.027674 5.843193 7.036771 43 H 2.809975 3.497024 5.182560 5.384992 6.705913 26 27 28 29 30 26 C 0.000000 27 C 1.386960 0.000000 28 C 2.410314 1.401685 0.000000 29 C 2.795732 2.432849 1.402589 0.000000 30 C 2.421200 2.794447 2.409448 1.385846 0.000000 31 C 3.716812 2.450124 1.430002 2.451025 3.716072 32 H 12.411839 13.658529 13.873964 12.877547 11.552135 33 H 9.520509 10.878052 11.445952 10.765970 9.393873 34 H 9.054047 10.335225 10.686833 9.834162 8.481390 35 H 11.418001 12.458451 12.344689 11.167780 10.001939 36 H 6.236685 7.311513 7.307175 6.227170 4.928919 37 H 2.886149 4.215783 5.255535 5.293524 4.305030 38 H 1.084965 2.132252 3.387240 3.880551 3.411470 39 H 2.150203 1.084843 2.159073 3.414484 3.879258 40 H 3.880699 3.414303 2.159722 1.084995 2.150208 41 H 3.400288 3.879041 3.397011 2.147640 1.084670 42 H 8.193511 9.351673 9.501783 8.530139 7.247539 43 H 7.658158 8.922833 9.331802 8.574892 7.252744 31 32 33 34 35 31 C 0.000000 32 H 15.230268 0.000000 33 H 12.867181 4.166681 0.000000 34 H 12.075163 4.974310 3.551777 0.000000 35 H 13.562847 5.523756 7.000515 4.268756 0.000000 36 H 8.624742 6.674608 5.404129 4.520288 5.880866 37 H 6.586959 10.670711 7.255211 7.070719 10.262727 38 H 4.580270 12.410400 9.234874 8.988226 11.712384 39 H 2.672004 14.542960 11.590971 11.166815 13.451520 40 H 2.672683 13.222723 11.405584 10.334298 11.266378 41 H 4.595625 10.807784 8.973445 7.899306 9.093450 42 H 10.826396 4.595791 3.830216 4.517901 6.114271 43 H 10.709686 5.157563 2.775351 4.432816 7.174991 36 37 38 39 40 36 H 0.000000 37 H 5.537848 0.000000 38 H 6.581654 2.229202 0.000000 39 H 8.308630 4.664503 2.457183 0.000000 40 H 6.561557 6.317282 4.965477 4.308137 0.000000 41 H 4.134172 4.786971 4.305088 4.963870 2.482972 42 H 2.682654 7.000382 8.326535 10.260613 8.905419 43 H 3.383161 6.005179 7.565327 9.715451 9.146047 41 42 43 41 H 0.000000 42 H 6.560048 0.000000 43 H 6.793228 1.784435 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3384819 0.0578800 0.0550033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.9518513810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.9071155464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.010140 -0.004119 0.000836 Rot= 1.000000 -0.000005 -0.000036 -0.000382 Ang= -0.04 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2051 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3220 3164. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59100719 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000457962 -0.000287696 -0.000256212 2 9 0.000090992 0.000109711 0.000224011 3 9 -0.000112491 0.000104155 0.000025976 4 8 -0.000117959 -0.000678054 0.000515388 5 1 0.000146917 0.000009499 0.000034224 6 7 0.000050472 -0.000595942 0.000184831 7 7 0.000115898 0.000735326 0.000230947 8 7 0.000001079 0.000098743 -0.000412477 9 7 0.000065011 0.000028432 -0.000086307 10 7 -0.000099308 0.000983220 -0.000302218 11 6 -0.000242359 -0.000388645 0.001009145 12 6 0.000001876 -0.000033390 -0.000797158 13 6 0.000245723 0.000039935 -0.000104007 14 6 0.000195770 0.000751123 -0.000461790 15 6 -0.000179129 -0.000464912 -0.000094309 16 6 -0.000021783 0.000198127 0.000034020 17 6 -0.000075289 -0.000394506 -0.000217992 18 6 0.000053443 0.000583054 -0.000002058 19 6 0.000124441 -0.000716661 0.000102102 20 6 -0.000292118 0.000691564 -0.000029097 21 6 -0.000064120 0.000010128 0.000183308 22 6 -0.000300268 0.000282349 0.000045433 23 6 -0.000446978 0.000133346 0.000022342 24 6 0.000372149 -0.000150973 -0.000141954 25 6 0.000055422 -0.000023473 0.000009041 26 6 -0.000074462 0.000054296 0.000159940 27 6 0.000037232 -0.000219068 0.000131918 28 6 -0.000148064 0.001291651 -0.000378263 29 6 0.000099484 -0.000192929 -0.000274356 30 6 -0.000082039 0.000265929 0.000076845 31 6 0.000217271 -0.002136375 0.000656025 32 1 -0.000026878 -0.000029315 0.000133389 33 1 0.000025889 0.000012584 -0.000081708 34 1 -0.000006663 0.000047911 -0.000155004 35 1 0.000028427 -0.000020438 0.000040159 36 1 -0.000013554 0.000017356 0.000010318 37 1 -0.000041933 0.000032875 -0.000011990 38 1 -0.000020021 0.000028815 0.000046168 39 1 0.000001066 -0.000001706 -0.000003921 40 1 0.000005063 0.000008712 -0.000023123 41 1 0.000004815 -0.000033169 0.000011684 42 1 -0.000009091 -0.000136916 0.000052749 43 1 -0.000021896 -0.000014673 -0.000106019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136375 RMS 0.000353000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268788 RMS 0.000240935 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.35D-05 DEPred=-7.32D-05 R= 3.21D-01 Trust test= 3.21D-01 RLast= 5.78D-02 DXMaxT set to 3.81D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00252 0.00873 0.01139 0.01160 0.01209 Eigenvalues --- 0.01301 0.01428 0.01575 0.01683 0.01708 Eigenvalues --- 0.01779 0.01793 0.01826 0.02012 0.02021 Eigenvalues --- 0.02062 0.02065 0.02106 0.02124 0.02128 Eigenvalues --- 0.02133 0.02166 0.02166 0.02181 0.02187 Eigenvalues --- 0.02197 0.02200 0.02241 0.02261 0.02266 Eigenvalues --- 0.02339 0.02442 0.02492 0.02517 0.02645 Eigenvalues --- 0.02995 0.04495 0.05489 0.06691 0.06839 Eigenvalues --- 0.07116 0.07856 0.09178 0.12033 0.12724 Eigenvalues --- 0.15441 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16017 0.16037 Eigenvalues --- 0.16186 0.17180 0.18904 0.21310 0.22049 Eigenvalues --- 0.22117 0.22994 0.23405 0.23465 0.23621 Eigenvalues --- 0.23733 0.23988 0.24326 0.24874 0.24943 Eigenvalues --- 0.24965 0.24996 0.24998 0.25491 0.25803 Eigenvalues --- 0.26955 0.27446 0.27919 0.30976 0.33841 Eigenvalues --- 0.34355 0.34402 0.34890 0.35006 0.35223 Eigenvalues --- 0.35279 0.35307 0.35355 0.35378 0.35532 Eigenvalues --- 0.35731 0.35778 0.35871 0.35952 0.37172 Eigenvalues --- 0.40196 0.40985 0.41543 0.42307 0.42610 Eigenvalues --- 0.43373 0.43596 0.44275 0.45319 0.45432 Eigenvalues --- 0.45860 0.46517 0.46611 0.46676 0.47953 Eigenvalues --- 0.48425 0.49407 0.51046 0.51663 0.52173 Eigenvalues --- 0.53322 0.53881 0.54208 0.55725 0.56489 Eigenvalues --- 0.59611 0.64132 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.18007254D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68349 0.22318 0.09333 Iteration 1 RMS(Cart)= 0.00784197 RMS(Int)= 0.00006157 Iteration 2 RMS(Cart)= 0.00006704 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35713 0.00017 -0.00066 0.00158 0.00092 3.35804 R2 3.18186 0.00012 -0.00077 0.00155 0.00078 3.18264 R3 2.55273 -0.00026 0.00056 -0.00128 -0.00072 2.55201 R4 2.59990 -0.00001 -0.00022 0.00077 0.00054 2.60045 R5 1.82765 -0.00015 -0.00047 0.00085 0.00038 1.82804 R6 2.66340 0.00062 -0.00039 0.00140 0.00101 2.66441 R7 2.56858 0.00015 0.00016 -0.00024 -0.00008 2.56850 R8 2.49666 -0.00085 -0.00001 -0.00044 -0.00045 2.49621 R9 2.55427 -0.00043 -0.00039 0.00058 0.00019 2.55446 R10 2.49527 -0.00014 -0.00003 -0.00003 -0.00006 2.49521 R11 2.54326 0.00039 -0.00014 0.00054 0.00040 2.54367 R12 2.71977 -0.00023 0.00025 -0.00075 -0.00050 2.71927 R13 2.53783 -0.00019 0.00013 -0.00038 -0.00025 2.53758 R14 2.52667 -0.00004 0.00026 -0.00074 -0.00048 2.52618 R15 2.19758 0.00006 0.00010 -0.00018 -0.00009 2.19750 R16 2.04404 -0.00013 -0.00015 0.00018 0.00003 2.04407 R17 2.04028 -0.00005 -0.00016 0.00026 0.00010 2.04038 R18 2.92836 0.00008 0.00000 0.00013 0.00013 2.92849 R19 2.05536 -0.00012 -0.00019 0.00026 0.00008 2.05544 R20 2.06457 -0.00006 -0.00015 0.00022 0.00007 2.06464 R21 2.94976 0.00032 0.00144 -0.00237 -0.00093 2.94883 R22 2.78955 -0.00008 -0.00058 0.00123 0.00065 2.79020 R23 2.64031 0.00007 -0.00003 0.00012 0.00009 2.64040 R24 2.63609 0.00042 0.00025 0.00009 0.00034 2.63643 R25 2.62367 0.00000 -0.00013 0.00026 0.00014 2.62381 R26 2.04765 -0.00004 -0.00014 0.00027 0.00013 2.04777 R27 2.64100 0.00019 0.00005 0.00002 0.00007 2.64107 R28 2.61868 -0.00032 0.00055 -0.00128 -0.00073 2.61794 R29 2.06124 -0.00005 -0.00000 -0.00004 -0.00004 2.06120 R30 2.58982 -0.00045 0.00036 -0.00106 -0.00069 2.58912 R31 2.61040 -0.00032 0.00016 -0.00085 -0.00069 2.60971 R32 2.04998 0.00002 -0.00001 -0.00007 -0.00008 2.04990 R33 2.65714 -0.00007 0.00023 -0.00037 -0.00014 2.65700 R34 2.04544 -0.00003 -0.00001 -0.00003 -0.00003 2.04540 R35 2.77589 0.00011 0.00006 -0.00002 0.00004 2.77593 R36 2.64912 0.00012 0.00014 -0.00019 -0.00005 2.64907 R37 2.65065 0.00012 -0.00004 0.00024 0.00020 2.65085 R38 2.62097 -0.00016 0.00008 -0.00033 -0.00025 2.62072 R39 2.05029 -0.00004 -0.00019 0.00035 0.00016 2.05044 R40 2.64880 0.00004 0.00000 0.00007 0.00007 2.64887 R41 2.05006 -0.00000 -0.00012 0.00025 0.00012 2.05018 R42 2.65051 0.00012 0.00009 -0.00007 0.00002 2.65053 R43 2.70231 -0.00010 -0.00011 0.00011 -0.00000 2.70231 R44 2.61887 -0.00014 0.00003 -0.00023 -0.00020 2.61867 R45 2.05034 0.00001 -0.00013 0.00027 0.00014 2.05049 R46 2.04973 -0.00003 -0.00007 0.00011 0.00003 2.04976 A1 1.55163 -0.00022 0.00013 -0.00071 -0.00058 1.55105 A2 1.90403 0.00003 0.00113 -0.00219 -0.00106 1.90298 A3 1.78841 -0.00049 -0.00116 0.00173 0.00057 1.78898 A4 1.78647 -0.00079 -0.00132 0.00167 0.00036 1.78682 A5 1.91619 0.00040 0.00080 -0.00108 -0.00027 1.91591 A6 2.11193 -0.00039 0.00003 -0.00070 -0.00067 2.11125 A7 2.24750 -0.00000 -0.00078 0.00175 0.00097 2.24847 A8 1.95540 -0.00016 -0.00015 -0.00013 -0.00028 1.95512 A9 2.00904 0.00081 0.00147 -0.00194 -0.00047 2.00856 A10 2.15181 -0.00036 -0.00070 0.00099 0.00029 2.15210 A11 2.12231 -0.00044 -0.00077 0.00093 0.00016 2.12247 A12 1.92457 0.00008 0.00020 -0.00038 -0.00018 1.92439 A13 2.22005 -0.00011 -0.00003 -0.00009 -0.00012 2.21993 A14 2.13856 0.00003 -0.00017 0.00047 0.00030 2.13886 A15 1.92966 -0.00007 0.00003 -0.00028 -0.00026 1.92940 A16 1.88036 0.00007 0.00008 0.00018 0.00026 1.88061 A17 1.91700 -0.00004 -0.00028 0.00032 0.00004 1.91704 A18 1.92931 0.00005 0.00066 -0.00125 -0.00060 1.92871 A19 1.89019 0.00001 -0.00009 0.00022 0.00013 1.89031 A20 1.91752 -0.00001 -0.00039 0.00083 0.00043 1.91796 A21 1.82919 -0.00023 -0.00042 0.00025 -0.00016 1.82903 A22 1.95546 0.00028 0.00062 -0.00053 0.00009 1.95555 A23 1.96346 -0.00021 0.00030 -0.00295 -0.00265 1.96081 A24 1.90619 0.00023 0.00025 0.00059 0.00085 1.90704 A25 1.94036 0.00013 -0.00064 0.00144 0.00080 1.94116 A26 1.86971 -0.00018 -0.00012 0.00126 0.00114 1.87085 A27 2.08449 0.00032 -0.00074 0.00133 0.00059 2.08509 A28 2.12802 -0.00011 0.00105 -0.00143 -0.00038 2.12764 A29 2.06619 -0.00021 -0.00019 -0.00014 -0.00033 2.06586 A30 2.07129 0.00010 0.00021 -0.00019 0.00002 2.07131 A31 2.13432 0.00008 -0.00030 0.00070 0.00041 2.13473 A32 2.07597 -0.00019 0.00021 -0.00080 -0.00059 2.07538 A33 2.06548 -0.00002 -0.00016 0.00021 0.00005 2.06553 A34 2.09013 0.00005 0.00041 -0.00084 -0.00042 2.08971 A35 2.12677 -0.00002 -0.00029 0.00072 0.00043 2.12720 A36 2.07915 -0.00017 0.00067 -0.00158 -0.00091 2.07824 A37 2.06102 0.00009 -0.00048 0.00112 0.00064 2.06166 A38 2.14215 0.00008 -0.00018 0.00046 0.00027 2.14243 A39 2.07355 0.00038 -0.00098 0.00217 0.00119 2.07474 A40 2.04715 0.00018 0.00029 -0.00010 0.00019 2.04734 A41 2.08946 -0.00010 -0.00088 0.00098 0.00009 2.08955 A42 2.14560 -0.00007 0.00053 -0.00081 -0.00028 2.14532 A43 2.22302 -0.00063 0.00008 -0.00203 -0.00194 2.22108 A44 2.04600 0.00033 0.00002 0.00104 0.00106 2.04706 A45 2.01415 0.00030 -0.00011 0.00099 0.00088 2.01503 A46 1.96811 0.00023 0.00012 0.00030 0.00042 1.96854 A47 2.19557 -0.00043 -0.00002 -0.00099 -0.00100 2.19457 A48 2.11803 0.00020 -0.00013 0.00064 0.00051 2.11854 A49 1.95127 0.00007 0.00018 -0.00018 0.00001 1.95128 A50 2.10176 -0.00002 -0.00048 0.00097 0.00049 2.10225 A51 2.22999 -0.00005 0.00030 -0.00074 -0.00044 2.22954 A52 1.99827 0.00008 -0.00031 0.00078 0.00047 1.99873 A53 2.09955 -0.00003 0.00026 -0.00057 -0.00031 2.09924 A54 2.18530 -0.00005 0.00004 -0.00021 -0.00017 2.18512 A55 2.12064 -0.00000 -0.00023 0.00044 0.00021 2.12085 A56 2.07891 0.00001 0.00005 -0.00009 -0.00004 2.07887 A57 2.08363 -0.00001 0.00018 -0.00035 -0.00016 2.08346 A58 2.10338 0.00007 -0.00008 0.00023 0.00016 2.10353 A59 2.10788 0.00001 0.00020 -0.00032 -0.00012 2.10776 A60 2.07186 -0.00008 -0.00012 0.00008 -0.00004 2.07182 A61 2.08762 -0.00007 -0.00023 0.00036 0.00013 2.08775 A62 2.10139 0.00003 -0.00012 0.00025 0.00013 2.10153 A63 2.09416 0.00004 0.00035 -0.00061 -0.00026 2.09390 A64 2.10051 0.00003 0.00040 -0.00073 -0.00033 2.10018 A65 2.09125 -0.00051 -0.00031 -0.00004 -0.00035 2.09090 A66 2.09142 0.00048 -0.00009 0.00077 0.00068 2.09210 A67 2.08664 0.00004 -0.00026 0.00057 0.00031 2.08695 A68 2.09369 0.00000 0.00037 -0.00069 -0.00032 2.09336 A69 2.10285 -0.00005 -0.00010 0.00012 0.00002 2.10287 A70 2.10457 -0.00006 -0.00000 -0.00009 -0.00009 2.10448 A71 2.07956 0.00001 0.00032 -0.00062 -0.00030 2.07927 A72 2.09905 0.00005 -0.00031 0.00071 0.00039 2.09944 A73 3.11604 0.00227 0.01206 0.01820 0.03026 3.14630 A74 3.14045 0.00007 0.00074 -0.00081 -0.00007 3.14038 D1 -0.01215 0.00020 0.00085 0.00501 0.00586 -0.00630 D2 3.07149 0.00014 0.00047 0.00406 0.00453 3.07602 D3 0.00635 -0.00023 -0.00107 -0.00510 -0.00617 0.00018 D4 3.12949 -0.00007 0.00010 -0.00235 -0.00225 3.12724 D5 -2.88549 -0.00015 -0.00274 0.00472 0.00198 -2.88350 D6 -0.82054 0.00014 -0.00236 0.00530 0.00294 -0.81760 D7 1.28723 -0.00004 -0.00186 0.00444 0.00259 1.28981 D8 0.00253 0.00006 -0.00016 0.00202 0.00186 0.00439 D9 3.13539 0.00001 0.00033 -0.00066 -0.00033 3.13506 D10 -0.01005 -0.00004 0.00010 -0.00127 -0.00117 -0.01122 D11 3.13035 -0.00001 0.00080 -0.00187 -0.00107 3.12928 D12 -0.01181 0.00002 -0.00008 0.00096 0.00087 -0.01093 D13 -3.03255 0.00001 -0.00041 0.00100 0.00060 -3.03196 D14 0.00574 -0.00005 0.00015 -0.00187 -0.00172 0.00402 D15 -3.12728 -0.00000 -0.00033 0.00076 0.00043 -3.12685 D16 0.01447 0.00002 0.00000 0.00021 0.00021 0.01468 D17 -3.12600 -0.00001 -0.00066 0.00078 0.00012 -3.12588 D18 3.02313 0.00000 0.00044 -0.00008 0.00036 3.02349 D19 -0.11733 -0.00003 -0.00022 0.00049 0.00026 -0.11707 D20 1.75566 0.00008 0.00118 -0.00145 -0.00026 1.75540 D21 -0.35432 0.00002 0.00032 0.00014 0.00046 -0.35386 D22 -2.44256 0.00002 0.00091 -0.00115 -0.00024 -2.44280 D23 -1.23992 0.00004 0.00066 -0.00113 -0.00047 -1.24039 D24 2.93329 -0.00002 -0.00021 0.00046 0.00025 2.93354 D25 0.84505 -0.00002 0.00038 -0.00083 -0.00045 0.84460 D26 0.01469 -0.00012 -0.00037 -0.00344 -0.00381 0.01089 D27 -3.07186 -0.00003 -0.00002 -0.00247 -0.00249 -3.07435 D28 -0.00996 -0.00006 -0.00046 -0.00052 -0.00098 -0.01094 D29 -3.13936 0.00001 0.00035 0.00019 0.00054 -3.13883 D30 1.20352 0.00017 0.00057 0.00467 0.00524 1.20876 D31 -0.89454 -0.00015 -0.00005 0.00485 0.00480 -0.88973 D32 -2.95400 -0.00016 0.00032 0.00206 0.00238 -2.95162 D33 -2.99906 0.00025 0.00111 0.00391 0.00502 -2.99404 D34 1.18607 -0.00007 0.00049 0.00409 0.00458 1.19065 D35 -0.87340 -0.00008 0.00086 0.00130 0.00216 -0.87124 D36 -0.89755 0.00026 0.00096 0.00430 0.00527 -0.89228 D37 -2.99561 -0.00006 0.00034 0.00449 0.00483 -2.99078 D38 1.22811 -0.00007 0.00071 0.00170 0.00241 1.23052 D39 -0.06942 -0.00024 0.00096 -0.01006 -0.00910 -0.07852 D40 -3.10767 -0.00028 -0.00039 -0.00740 -0.00778 -3.11546 D41 1.94925 -0.00021 0.00097 -0.00969 -0.00873 1.94052 D42 -1.08900 -0.00026 -0.00038 -0.00703 -0.00741 -1.09641 D43 -2.23065 -0.00003 0.00027 -0.00689 -0.00662 -2.23727 D44 1.01428 -0.00007 -0.00108 -0.00423 -0.00530 1.00898 D45 0.13766 -0.00017 -0.00091 0.00025 -0.00066 0.13699 D46 -3.00906 -0.00017 -0.00097 0.00028 -0.00069 -3.00975 D47 -1.90781 0.00017 -0.00015 0.00088 0.00073 -1.90708 D48 1.22867 0.00018 -0.00021 0.00092 0.00070 1.22937 D49 2.29397 -0.00008 -0.00002 -0.00144 -0.00146 2.29251 D50 -0.85274 -0.00007 -0.00009 -0.00140 -0.00149 -0.85423 D51 -3.06751 0.00001 -0.00152 0.00322 0.00169 -3.06582 D52 0.01254 -0.00004 0.00094 -0.00234 -0.00140 0.01114 D53 -0.02560 0.00006 -0.00015 0.00057 0.00041 -0.02519 D54 3.05445 -0.00000 0.00231 -0.00499 -0.00267 3.05178 D55 0.01801 -0.00005 0.00298 -0.00565 -0.00267 0.01533 D56 3.11174 -0.00001 0.00159 -0.00408 -0.00249 3.10925 D57 -3.02129 -0.00012 0.00167 -0.00310 -0.00142 -3.02271 D58 0.07244 -0.00008 0.00028 -0.00153 -0.00124 0.07120 D59 3.13493 0.00002 0.00077 -0.00136 -0.00059 3.13434 D60 -0.04987 -0.00000 -0.00029 0.00107 0.00078 -0.04908 D61 0.05279 0.00006 -0.00160 0.00395 0.00235 0.05514 D62 -3.13201 0.00004 -0.00265 0.00638 0.00373 -3.12828 D63 -3.10392 -0.00005 -0.00040 0.00054 0.00014 -3.10378 D64 0.08106 -0.00002 -0.00048 0.00049 0.00001 0.08106 D65 0.08148 -0.00003 0.00069 -0.00195 -0.00127 0.08021 D66 -3.01673 0.00000 0.00060 -0.00200 -0.00140 -3.01814 D67 -0.03525 0.00001 -0.00057 0.00105 0.00048 -0.03478 D68 3.06084 -0.00002 -0.00049 0.00112 0.00063 3.06147 D69 3.05124 0.00009 -0.00130 0.00227 0.00097 3.05221 D70 -0.04138 0.00004 0.00009 0.00069 0.00078 -0.04060 D71 0.07058 0.00000 0.00128 -0.00278 -0.00150 0.06908 D72 -3.13359 -0.00007 0.00088 -0.00382 -0.00294 -3.13653 D73 -3.06597 -0.00001 0.00134 -0.00281 -0.00147 -3.06745 D74 0.01304 -0.00007 0.00094 -0.00386 -0.00291 0.01012 D75 0.00051 0.00022 0.00113 0.00443 0.00556 0.00607 D76 3.12922 0.00015 0.00028 0.00367 0.00395 3.13317 D77 -3.12095 0.00004 -0.00014 0.00140 0.00127 -3.11968 D78 0.00776 -0.00004 -0.00099 0.00065 -0.00034 0.00742 D79 -2.97456 -0.00006 -0.00015 -0.00152 -0.00167 -2.97624 D80 0.16410 -0.00004 -0.00010 -0.00135 -0.00145 0.16265 D81 0.18061 0.00003 0.00075 -0.00074 0.00001 0.18062 D82 -2.96392 0.00004 0.00081 -0.00057 0.00024 -2.96368 D83 -3.13977 0.00000 -0.00010 0.00030 0.00020 -3.13957 D84 0.01482 0.00000 -0.00027 0.00064 0.00037 0.01520 D85 0.00476 -0.00001 -0.00016 0.00014 -0.00002 0.00474 D86 -3.12383 -0.00001 -0.00033 0.00048 0.00015 -3.12368 D87 3.13981 -0.00001 0.00008 -0.00031 -0.00023 3.13959 D88 0.00084 -0.00001 0.00027 -0.00069 -0.00043 0.00041 D89 -0.00465 0.00000 0.00013 -0.00014 -0.00001 -0.00466 D90 3.13956 0.00000 0.00032 -0.00053 -0.00021 3.13935 D91 -0.00166 0.00001 0.00008 -0.00001 0.00007 -0.00159 D92 -3.13883 -0.00000 -0.00001 0.00001 0.00000 -3.13883 D93 3.12719 0.00001 0.00025 -0.00035 -0.00010 3.12709 D94 -0.00998 -0.00000 0.00016 -0.00033 -0.00017 -0.01014 D95 -0.00160 -0.00000 0.00002 -0.00011 -0.00009 -0.00169 D96 -3.14128 -0.00001 -0.00006 -0.00009 -0.00014 -3.14143 D97 3.13559 0.00000 0.00011 -0.00013 -0.00002 3.13557 D98 -0.00409 -0.00000 0.00003 -0.00011 -0.00008 -0.00417 D99 0.00171 0.00000 -0.00005 0.00011 0.00006 0.00177 D100 3.14146 -0.00000 -0.00011 0.00017 0.00007 3.14153 D101 3.14139 0.00001 0.00003 0.00008 0.00011 3.14151 D102 -0.00204 0.00001 -0.00003 0.00015 0.00012 -0.00192 D103 0.00144 -0.00000 -0.00003 0.00002 -0.00001 0.00143 D104 3.14038 -0.00000 -0.00022 0.00041 0.00019 3.14058 D105 -3.13830 0.00000 0.00003 -0.00005 -0.00002 -3.13832 D106 0.00064 0.00000 -0.00016 0.00034 0.00018 0.00083 Item Value Threshold Converged? Maximum Force 0.002269 0.000002 NO RMS Force 0.000241 0.000001 NO Maximum Displacement 0.045319 0.000006 NO RMS Displacement 0.007840 0.000004 NO Predicted change in Energy=-4.589671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178057 5.335335 7.760067 2 9 0 -0.092112 7.416739 1.267351 3 9 0 2.976629 10.131543 4.857447 4 8 0 2.672204 5.905962 5.075252 5 1 0 1.722430 5.732260 5.015826 6 7 0 4.854043 6.190244 1.564762 7 7 0 4.826609 8.203209 2.594183 8 7 0 4.675826 7.206270 3.494539 9 7 0 1.863793 7.717266 8.778444 10 7 0 -0.058204 9.154142 15.987141 11 6 0 4.931987 7.542808 1.455657 12 6 0 4.683776 6.017470 2.863236 13 6 0 4.389107 7.492688 4.875267 14 6 0 2.880161 7.297313 5.169288 15 6 0 2.043708 8.087103 4.114967 16 6 0 1.291176 7.385802 3.169369 17 6 0 0.626309 8.101832 2.182924 18 6 0 0.643236 9.498852 2.146639 19 6 0 1.420668 10.186747 3.064034 20 6 0 2.117251 9.476016 4.005746 21 6 0 2.521401 7.829950 6.498825 22 6 0 2.176163 7.107097 7.623751 23 6 0 1.764183 5.493264 9.384946 24 6 0 1.640581 6.841682 9.763614 25 6 0 1.280863 7.314307 11.107144 26 6 0 1.232496 6.440961 12.202609 27 6 0 0.887981 6.908923 13.461819 28 6 0 0.588078 8.266790 13.638132 29 6 0 0.637187 9.150148 12.549763 30 6 0 0.982521 8.671936 11.295834 31 6 0 0.232567 8.753514 14.934903 32 1 0 5.079761 8.055255 0.514604 33 1 0 4.563209 5.080900 3.386787 34 1 0 1.256382 6.303018 3.144232 35 1 0 0.006742 10.002002 1.417645 36 1 0 2.529954 8.907699 6.621667 37 1 0 1.612871 4.615742 10.000256 38 1 0 1.475058 5.389865 12.085599 39 1 0 0.853622 6.231859 14.308831 40 1 0 0.403753 10.200028 12.693427 41 1 0 1.023190 9.344629 10.445906 42 1 0 4.685000 8.521281 5.068950 43 1 0 4.954782 6.815552 5.519615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186186 0.000000 3 F 5.662732 5.447580 0.000000 4 O 2.788912 4.942065 4.242128 0.000000 5 H 2.809983 4.492337 4.577313 0.967355 0.000000 6 N 6.802469 5.104625 5.468117 4.143040 4.682584 7 N 6.475020 5.154885 3.501894 4.009302 4.648212 8 N 5.285261 5.266678 3.647193 2.864255 3.634497 9 N 2.609492 7.767393 4.737231 4.200950 4.256469 10 N 9.341782 14.822009 11.577376 11.707909 11.629690 11 C 7.225141 5.029207 4.700761 4.570269 5.123880 12 C 5.542823 5.226271 4.880249 2.991968 3.672133 13 C 4.226699 5.753620 2.993154 2.346369 3.198441 14 C 3.324822 4.906504 2.852966 1.409945 1.952763 15 C 4.569139 3.622159 2.366717 2.464657 2.541663 16 C 5.105437 2.352045 3.637232 2.780208 2.515867 17 C 6.416070 1.350465 4.098390 4.168104 3.852491 18 C 7.155496 2.376780 3.632285 5.059876 4.856347 19 C 6.794304 3.631738 2.374950 4.892490 4.872680 20 C 5.589621 4.076851 1.376096 3.767904 3.897672 21 C 2.816331 5.862552 2.863335 2.398131 2.690343 22 C 1.776999 6.756092 4.176178 2.860704 2.982838 23 C 1.684180 8.546399 6.594081 4.423605 4.375851 24 C 2.563622 8.690190 6.056293 4.890864 4.876372 25 C 3.990515 9.935647 7.061951 6.348463 6.308883 26 C 4.674684 11.058328 8.403203 7.290967 7.238242 27 C 6.053961 12.244326 9.422471 8.632722 8.568293 28 C 6.758188 12.418594 9.288860 9.123595 9.058408 29 C 6.314132 11.438069 8.099868 8.398473 8.343855 30 C 5.006382 10.163702 6.896358 7.014362 6.973354 31 C 8.182124 13.736607 10.534893 10.548606 10.475484 32 H 8.265265 5.265226 5.253040 5.587066 6.076922 33 H 4.987912 5.623181 5.494458 2.665997 3.338872 34 H 4.805396 2.565442 4.533427 2.427147 2.011424 35 H 8.168152 2.591514 4.546344 6.104123 5.841334 36 H 3.765842 6.145478 2.193123 3.379653 3.648867 37 H 2.419854 9.328247 7.663706 5.200242 5.109125 38 H 4.382626 11.117497 8.774077 7.130532 7.082381 39 H 6.741231 13.129302 10.442383 9.416604 9.346891 40 H 7.152023 11.770633 8.247847 9.034460 8.980279 41 H 4.962045 9.444922 5.972105 6.586927 6.559262 42 H 4.865915 6.204270 2.357161 3.300194 4.069187 43 H 3.862754 6.626788 3.917570 2.496993 3.446074 6 7 8 9 10 6 N 0.000000 7 N 2.261082 0.000000 8 N 2.188175 1.351763 0.000000 9 N 7.956796 6.874554 6.007354 0.000000 10 N 15.521595 14.287652 13.500754 7.597632 0.000000 11 C 1.359194 1.320408 2.082286 7.941502 15.448704 12 C 1.320938 2.206863 1.346050 6.769881 14.302516 13 C 3.587753 2.428907 1.438976 4.654292 12.083574 14 C 4.256104 3.352681 2.457130 3.772979 11.362559 15 C 4.242595 3.173453 2.844090 4.681577 12.103930 16 C 4.086336 3.674000 3.404970 5.647963 13.009349 17 C 4.680815 4.221603 4.349822 6.721617 13.861181 18 C 5.386684 4.402226 4.830585 6.974571 13.862552 19 C 5.477948 3.969334 4.434482 6.240927 13.048373 20 C 4.923894 3.309557 3.458235 5.092748 12.181545 21 C 5.698670 4.549674 3.749169 2.375248 9.921491 22 C 6.687527 5.789895 4.827893 1.342831 8.895453 23 C 8.437316 7.926961 6.790357 2.307369 7.766087 24 C 8.830169 7.962742 6.974736 1.336799 6.853148 25 C 10.251253 9.264608 8.336018 2.434138 5.384466 26 C 11.240208 10.408891 9.395356 3.708423 4.832178 27 C 12.561295 11.631572 10.666905 4.851766 3.509064 28 C 12.972153 11.829539 10.987578 5.054304 2.592860 29 C 12.133143 10.842579 10.103779 4.216701 3.507015 30 C 10.762957 9.524466 8.754935 2.832894 4.829492 31 C 14.376685 13.179583 12.370063 6.452651 1.162866 32 H 2.152219 2.100150 3.124732 8.873992 16.340308 33 H 2.152906 3.232091 2.131077 6.580823 14.025608 34 H 3.930727 4.081642 3.554037 5.840666 13.221095 35 H 6.168263 5.277406 5.824942 7.927800 14.594290 36 H 6.193403 4.689515 4.156749 2.551977 9.719640 37 H 9.172885 8.834475 7.643094 3.342939 7.696257 38 H 11.079087 10.451544 9.346153 4.062658 5.634066 39 H 13.357260 12.526125 11.511196 5.814814 3.491116 40 H 12.638459 11.204627 10.575100 4.860342 3.486522 41 H 10.173510 8.798772 8.138541 2.476965 5.648981 42 H 4.212083 2.499138 2.051368 4.729269 11.920797 43 H 4.005250 3.240397 2.081204 4.581186 11.839263 11 12 13 14 15 11 C 0.000000 12 C 2.090345 0.000000 13 C 3.462797 2.512243 0.000000 14 C 4.249861 3.195137 1.549689 0.000000 15 C 3.963628 3.580527 2.536194 1.560454 0.000000 16 C 4.027029 3.670938 3.538175 2.555852 1.397242 17 C 4.402305 4.611988 4.666735 3.826940 2.396253 18 C 4.764132 5.381403 5.049916 4.357409 2.797976 19 C 4.680454 5.298213 4.398880 3.861482 2.429227 20 C 4.261806 4.455774 3.138628 2.585074 1.395140 21 C 5.597046 4.602006 2.497602 1.476510 2.444810 22 C 6.769771 5.489801 3.549643 2.560505 3.645480 23 C 8.781187 7.164601 5.587945 4.719298 5.880375 24 C 8.963653 7.586539 5.645719 4.780375 5.798344 25 C 10.321537 9.012414 6.966297 6.149485 7.075993 26 C 11.419163 9.965670 8.047377 7.274321 8.293239 27 C 12.684783 11.293038 9.291262 8.537312 9.491441 28 C 12.954011 11.744469 9.583050 8.826938 9.635445 29 C 12.004501 10.955243 8.701837 7.933180 8.617085 30 C 10.663128 9.584059 7.363365 6.559359 7.282376 31 C 14.326215 13.153872 10.957317 10.222402 10.990693 32 H 1.081675 3.134557 4.450715 5.203730 4.709698 33 H 3.150595 1.079725 2.839472 3.304912 3.989410 34 H 4.230655 3.450729 3.771705 2.779592 2.178341 35 H 5.505190 6.311962 6.120206 5.444879 3.884792 36 H 5.858357 5.207511 2.916954 2.196677 2.682043 37 H 9.622600 7.895084 6.499986 5.668783 6.846356 38 H 11.383374 9.784771 8.056205 7.310816 8.433827 39 H 13.548274 12.071358 10.152905 9.421958 10.429434 40 H 12.403758 11.508477 9.183484 8.436292 8.985760 41 H 9.967439 9.053550 6.766913 5.956723 6.534801 42 H 3.751573 3.336802 1.087691 2.183027 2.841657 43 H 4.128581 2.786885 1.092560 2.158443 3.473360 16 17 18 19 20 16 C 0.000000 17 C 1.388460 0.000000 18 C 2.435320 1.397594 0.000000 19 C 2.805915 2.398798 1.385357 0.000000 20 C 2.398108 2.726531 2.372661 1.370105 0.000000 21 C 3.577150 4.721472 5.025361 4.308584 3.014683 22 C 4.549989 5.744053 6.170017 5.553921 4.324951 23 C 6.514509 7.743933 8.348313 7.880400 6.702444 24 C 6.625875 7.751360 8.128564 7.491475 6.349801 25 C 7.938104 8.982780 9.244969 8.541784 7.470099 26 C 9.082709 10.174480 10.527130 9.878253 8.785381 27 C 10.311378 11.344822 11.610380 10.915210 9.875139 28 C 10.529268 11.456459 11.557483 10.779192 9.827688 29 C 9.567258 10.419714 10.408968 9.574311 8.677385 30 C 8.233398 9.137671 9.192751 8.381477 7.421559 31 C 11.891976 12.774689 12.816546 12.015959 11.113978 32 H 4.674326 4.755912 4.942699 4.942855 4.794070 33 H 4.008247 5.106319 6.035102 6.004116 5.067826 34 H 1.083635 2.134675 3.403600 3.888030 3.398708 35 H 3.400413 2.140131 1.090741 2.178053 3.380706 36 H 3.971033 4.896501 4.892345 3.939953 2.708570 37 H 7.378194 8.616079 9.298616 8.898552 7.733745 38 H 9.138750 10.302336 10.786966 10.217714 9.077063 39 H 11.207616 12.271353 12.595095 11.933488 10.875425 40 H 9.970711 10.720198 10.572783 9.682949 8.884597 41 H 7.540346 8.365342 8.309391 7.440376 6.533750 42 H 4.051637 4.997805 5.082459 4.177239 2.938580 43 H 4.389858 5.614598 6.096433 5.466699 4.173901 21 22 23 24 25 21 C 0.000000 22 C 1.381001 0.000000 23 C 3.789878 2.424044 0.000000 24 C 3.522976 2.221780 1.406021 0.000000 25 C 4.800148 3.602571 2.552599 1.468960 0.000000 26 C 6.010301 4.722307 3.019942 2.505157 1.401827 27 C 7.211077 5.981782 4.403716 3.774606 2.421402 28 C 7.409336 6.327691 5.212030 4.260350 2.791608 29 C 6.473564 5.550504 4.965782 3.754790 2.421938 30 C 5.107679 4.166257 3.790309 2.475999 1.402772 31 C 8.789718 7.742170 6.616427 5.690329 4.221609 32 H 6.512057 7.737562 9.810190 9.942078 11.277523 33 H 4.627206 5.268332 6.631930 7.232290 8.681348 34 H 3.896805 4.643127 6.313483 6.652366 8.026909 35 H 6.071220 7.183496 9.321759 9.072610 10.135752 36 H 1.084760 2.090815 4.458753 3.864096 4.921242 37 H 4.839068 3.488829 1.082381 2.238655 2.935589 38 H 6.185539 4.832031 2.718054 2.743499 2.167617 39 H 8.144420 6.870622 5.061550 4.652976 3.406616 40 H 6.962384 6.197522 5.911890 4.625153 3.407786 41 H 4.485347 3.781594 4.062969 2.666729 2.150776 42 H 2.683960 3.849830 6.027261 5.842038 7.035959 43 H 2.812330 3.497587 5.183546 5.384806 6.705737 26 27 28 29 30 26 C 0.000000 27 C 1.386827 0.000000 28 C 2.410322 1.401724 0.000000 29 C 2.795461 2.432659 1.402597 0.000000 30 C 2.421152 2.794395 2.409582 1.385742 0.000000 31 C 3.716610 2.449910 1.430002 2.451515 3.716437 32 H 12.410353 13.657067 13.872525 12.875571 11.550005 33 H 9.521666 10.879119 11.447341 10.767198 9.395205 34 H 9.059459 10.341926 10.696960 9.846500 8.493255 35 H 11.423613 12.466188 12.356748 11.182449 10.014981 36 H 6.238198 7.312924 7.308380 6.227654 4.929297 37 H 2.885562 4.215040 5.254949 5.292710 4.304483 38 H 1.085048 2.132177 3.387298 3.880361 3.411497 39 H 2.150218 1.084908 2.159003 3.414319 3.879271 40 H 3.880503 3.414128 2.159596 1.085071 2.150187 41 H 3.400162 3.879004 3.397258 2.147798 1.084688 42 H 8.193693 9.351861 9.501600 8.528941 7.246043 43 H 7.658860 8.923351 9.331908 8.574086 7.251877 31 32 33 34 35 31 C 0.000000 32 H 15.229179 0.000000 33 H 12.868626 4.166899 0.000000 34 H 12.086068 4.960193 3.533767 0.000000 35 H 13.576670 5.508251 6.989717 4.269096 0.000000 36 H 8.626219 6.672661 5.407676 4.527571 5.886080 37 H 6.586132 10.668982 7.256641 7.069586 10.259272 38 H 4.580006 12.409115 9.235879 8.990535 11.714649 39 H 2.671408 14.541861 11.592100 11.172088 13.457855 40 H 2.673185 13.220773 11.407019 10.348951 11.284507 41 H 4.596258 10.805047 8.974535 7.913294 9.109051 42 H 10.826593 4.595115 3.831543 4.514493 6.116425 43 H 10.709933 5.157773 2.776923 4.425302 7.173752 36 37 38 39 40 36 H 0.000000 37 H 5.538664 0.000000 38 H 6.583504 2.228658 0.000000 39 H 8.310397 4.663916 2.457213 0.000000 40 H 6.561792 6.316596 4.965362 4.307932 0.000000 41 H 4.133528 4.786304 4.304990 4.963897 2.483296 42 H 2.684115 7.000643 8.327237 10.261399 8.903927 43 H 3.386944 6.006969 7.566585 9.716508 9.144951 41 42 43 41 H 0.000000 42 H 6.557317 0.000000 43 H 6.791317 1.784767 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392893 0.0578701 0.0550087 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4310796972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.3863277489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.010658 -0.006326 0.004570 Rot= 1.000000 0.000157 -0.000009 -0.000390 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3451. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3049 2897. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2533 365. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59104616 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000123192 -0.000189328 0.000141097 2 9 -0.000078558 -0.000099102 0.000049661 3 9 -0.000027255 -0.000014515 -0.000198291 4 8 -0.000226315 -0.000445396 0.000052194 5 1 0.000277520 -0.000004713 -0.000066062 6 7 -0.000154433 -0.000710495 -0.000151005 7 7 -0.000082742 0.000797368 0.000290244 8 7 0.000178648 0.000139278 -0.000763963 9 7 -0.000093198 0.000114296 -0.000232572 10 7 0.000021611 -0.000108539 0.000204757 11 6 0.000035323 -0.000462223 0.001217296 12 6 0.000025631 0.000097919 -0.000528113 13 6 0.000007733 0.000109436 -0.000010417 14 6 -0.000051048 0.000448582 -0.000007504 15 6 -0.000108535 -0.000145064 -0.000158041 16 6 0.000092768 0.000151593 -0.000075731 17 6 0.000051863 -0.000226526 -0.000200310 18 6 0.000021181 0.000339999 0.000007821 19 6 0.000130272 -0.000233780 0.000166608 20 6 -0.000167722 0.000411390 0.000177429 21 6 0.000155392 -0.000033024 -0.000069686 22 6 0.000140363 0.000070903 0.000108031 23 6 0.000086461 0.000088479 -0.000044108 24 6 0.000035728 -0.000200310 0.000110931 25 6 -0.000015480 0.000020401 0.000055806 26 6 0.000017725 -0.000151392 0.000032033 27 6 0.000014538 -0.000110596 0.000088217 28 6 0.000040076 -0.000179594 0.000132624 29 6 -0.000018810 0.000191920 -0.000036060 30 6 -0.000023696 0.000083933 0.000068301 31 6 -0.000041812 0.000235964 -0.000416078 32 1 -0.000050106 -0.000046630 0.000145712 33 1 0.000046464 0.000053400 -0.000066345 34 1 -0.000027775 0.000056024 0.000010618 35 1 0.000007445 -0.000048276 0.000034596 36 1 -0.000035778 -0.000015413 0.000003338 37 1 -0.000005756 0.000005905 -0.000025362 38 1 -0.000034678 0.000077211 0.000035939 39 1 0.000011158 -0.000002413 -0.000060084 40 1 0.000015037 -0.000029664 -0.000036497 41 1 -0.000023885 -0.000001037 0.000058631 42 1 0.000027830 -0.000090097 0.000022673 43 1 -0.000049994 0.000054128 -0.000068326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217296 RMS 0.000214656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943578 RMS 0.000157073 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -3.90D-05 DEPred=-4.59D-05 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 6.4130D-01 1.2547D-01 Trust test= 8.49D-01 RLast= 4.18D-02 DXMaxT set to 3.81D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00256 0.00789 0.01131 0.01160 0.01204 Eigenvalues --- 0.01330 0.01447 0.01575 0.01685 0.01708 Eigenvalues --- 0.01784 0.01795 0.01833 0.02017 0.02022 Eigenvalues --- 0.02062 0.02065 0.02103 0.02125 0.02132 Eigenvalues --- 0.02161 0.02166 0.02167 0.02174 0.02191 Eigenvalues --- 0.02197 0.02200 0.02242 0.02256 0.02287 Eigenvalues --- 0.02330 0.02445 0.02494 0.02518 0.02684 Eigenvalues --- 0.03246 0.04625 0.05497 0.06626 0.07055 Eigenvalues --- 0.07805 0.08396 0.09170 0.11855 0.12643 Eigenvalues --- 0.15646 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16015 0.16079 Eigenvalues --- 0.16163 0.17308 0.19000 0.21958 0.22060 Eigenvalues --- 0.22565 0.23002 0.23432 0.23520 0.23610 Eigenvalues --- 0.23741 0.24035 0.24392 0.24936 0.24958 Eigenvalues --- 0.24995 0.24996 0.25359 0.25506 0.25890 Eigenvalues --- 0.26883 0.27904 0.29425 0.32070 0.33843 Eigenvalues --- 0.34338 0.34397 0.34897 0.35005 0.35237 Eigenvalues --- 0.35279 0.35308 0.35370 0.35411 0.35543 Eigenvalues --- 0.35731 0.35790 0.35922 0.36131 0.37017 Eigenvalues --- 0.40101 0.41026 0.41545 0.42215 0.42332 Eigenvalues --- 0.43236 0.43439 0.44255 0.45331 0.45391 Eigenvalues --- 0.46316 0.46523 0.46667 0.46982 0.47892 Eigenvalues --- 0.48561 0.49313 0.50969 0.51578 0.52193 Eigenvalues --- 0.53692 0.53892 0.54138 0.55648 0.56471 Eigenvalues --- 0.59801 0.65253 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.93625517D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05260 0.06307 -0.01360 -0.10207 Iteration 1 RMS(Cart)= 0.00575329 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35804 0.00017 0.00049 0.00017 0.00065 3.35869 R2 3.18264 -0.00006 0.00057 -0.00027 0.00029 3.18293 R3 2.55201 0.00006 -0.00039 0.00017 -0.00022 2.55179 R4 2.60045 -0.00015 0.00011 -0.00062 -0.00051 2.59993 R5 1.82804 -0.00027 0.00034 -0.00058 -0.00024 1.82779 R6 2.66441 0.00044 0.00024 0.00072 0.00096 2.66537 R7 2.56850 0.00018 -0.00012 0.00033 0.00022 2.56872 R8 2.49621 -0.00071 -0.00000 -0.00077 -0.00077 2.49544 R9 2.55446 -0.00056 0.00025 -0.00076 -0.00051 2.55396 R10 2.49521 -0.00011 0.00002 -0.00018 -0.00016 2.49505 R11 2.54367 0.00025 0.00010 0.00027 0.00037 2.54403 R12 2.71927 -0.00011 -0.00017 -0.00010 -0.00027 2.71900 R13 2.53758 0.00001 -0.00008 -0.00013 -0.00021 2.53738 R14 2.52618 0.00022 -0.00014 0.00050 0.00036 2.52655 R15 2.19750 0.00014 -0.00007 0.00013 0.00006 2.19756 R16 2.04407 -0.00016 0.00010 -0.00036 -0.00026 2.04381 R17 2.04038 -0.00008 0.00011 -0.00024 -0.00012 2.04026 R18 2.92849 -0.00004 -0.00001 -0.00011 -0.00013 2.92836 R19 2.05544 -0.00007 0.00014 -0.00024 -0.00010 2.05534 R20 2.06464 -0.00010 0.00011 -0.00029 -0.00018 2.06446 R21 2.94883 0.00028 -0.00104 0.00194 0.00090 2.94973 R22 2.79020 0.00003 0.00044 -0.00041 0.00003 2.79023 R23 2.64040 -0.00001 0.00002 -0.00007 -0.00005 2.64036 R24 2.63643 0.00023 -0.00022 0.00072 0.00050 2.63693 R25 2.62381 -0.00002 0.00009 -0.00008 0.00001 2.62382 R26 2.04777 -0.00005 0.00010 -0.00017 -0.00007 2.04771 R27 2.64107 0.00021 -0.00004 0.00055 0.00051 2.64158 R28 2.61794 0.00000 -0.00038 -0.00007 -0.00045 2.61749 R29 2.06120 -0.00005 -0.00000 -0.00013 -0.00013 2.06107 R30 2.58912 -0.00022 -0.00024 -0.00032 -0.00056 2.58856 R31 2.60971 0.00019 -0.00002 0.00027 0.00025 2.60996 R32 2.04990 -0.00002 0.00001 -0.00008 -0.00007 2.04983 R33 2.65700 -0.00006 -0.00019 -0.00018 -0.00037 2.65663 R34 2.04540 -0.00002 0.00001 -0.00007 -0.00006 2.04535 R35 2.77593 0.00014 -0.00004 0.00031 0.00027 2.77620 R36 2.64907 0.00009 -0.00009 0.00023 0.00014 2.64921 R37 2.65085 0.00011 0.00000 0.00021 0.00022 2.65107 R38 2.62072 -0.00003 -0.00005 -0.00008 -0.00012 2.62060 R39 2.05044 -0.00009 0.00013 -0.00026 -0.00013 2.05032 R40 2.64887 0.00008 -0.00002 0.00019 0.00017 2.64904 R41 2.05018 -0.00005 0.00009 -0.00015 -0.00006 2.05012 R42 2.65053 0.00007 -0.00006 0.00016 0.00010 2.65063 R43 2.70231 -0.00014 0.00008 -0.00033 -0.00025 2.70206 R44 2.61867 -0.00009 -0.00000 -0.00018 -0.00018 2.61849 R45 2.05049 -0.00004 0.00009 -0.00012 -0.00003 2.05045 R46 2.04976 -0.00005 0.00005 -0.00014 -0.00009 2.04968 A1 1.55105 0.00003 -0.00003 -0.00016 -0.00020 1.55085 A2 1.90298 0.00011 -0.00082 0.00104 0.00022 1.90320 A3 1.78898 -0.00069 0.00075 -0.00233 -0.00158 1.78740 A4 1.78682 -0.00090 0.00086 -0.00295 -0.00208 1.78474 A5 1.91591 0.00050 -0.00054 0.00160 0.00106 1.91697 A6 2.11125 -0.00029 0.00001 -0.00085 -0.00084 2.11042 A7 2.24847 -0.00020 0.00048 -0.00080 -0.00032 2.24815 A8 1.95512 0.00003 0.00019 -0.00021 -0.00002 1.95510 A9 2.00856 0.00094 -0.00095 0.00326 0.00230 2.01087 A10 2.15210 -0.00044 0.00045 -0.00148 -0.00103 2.15107 A11 2.12247 -0.00050 0.00051 -0.00176 -0.00125 2.12122 A12 1.92439 0.00014 -0.00011 0.00042 0.00031 1.92470 A13 2.21993 -0.00011 0.00001 -0.00030 -0.00029 2.21964 A14 2.13886 -0.00004 0.00011 -0.00013 -0.00002 2.13884 A15 1.92940 -0.00007 0.00001 -0.00018 -0.00016 1.92924 A16 1.88061 0.00005 -0.00000 0.00074 0.00073 1.88135 A17 1.91704 -0.00002 0.00013 -0.00067 -0.00054 1.91649 A18 1.92871 0.00008 -0.00039 0.00099 0.00061 1.92932 A19 1.89031 -0.00002 -0.00002 -0.00049 -0.00051 1.88981 A20 1.91796 -0.00003 0.00028 -0.00041 -0.00013 1.91783 A21 1.82903 -0.00014 0.00026 -0.00128 -0.00102 1.82800 A22 1.95555 0.00005 -0.00056 0.00082 0.00026 1.95581 A23 1.96081 0.00007 0.00010 -0.00042 -0.00033 1.96048 A24 1.90704 0.00009 -0.00024 0.00064 0.00040 1.90744 A25 1.94116 -0.00008 0.00044 -0.00052 -0.00008 1.94108 A26 1.87085 0.00000 0.00001 0.00074 0.00075 1.87160 A27 2.08509 0.00003 0.00051 -0.00065 -0.00014 2.08495 A28 2.12764 0.00004 -0.00078 0.00093 0.00015 2.12779 A29 2.06586 -0.00007 0.00018 -0.00023 -0.00004 2.06581 A30 2.07131 0.00014 -0.00014 0.00072 0.00057 2.07188 A31 2.13473 -0.00006 0.00019 -0.00044 -0.00025 2.13448 A32 2.07538 -0.00008 -0.00012 -0.00017 -0.00030 2.07508 A33 2.06553 -0.00005 0.00013 -0.00021 -0.00009 2.06544 A34 2.08971 0.00017 -0.00028 0.00069 0.00041 2.09012 A35 2.12720 -0.00013 0.00017 -0.00055 -0.00038 2.12682 A36 2.07824 -0.00004 -0.00047 -0.00023 -0.00069 2.07755 A37 2.06166 -0.00001 0.00033 -0.00004 0.00029 2.06194 A38 2.14243 0.00005 0.00013 0.00026 0.00039 2.14282 A39 2.07474 0.00015 0.00072 0.00080 0.00152 2.07626 A40 2.04734 0.00012 -0.00022 0.00103 0.00080 2.04814 A41 2.08955 -0.00008 0.00070 -0.00065 0.00004 2.08959 A42 2.14532 -0.00005 -0.00044 -0.00055 -0.00099 2.14433 A43 2.22108 0.00029 0.00027 0.00023 0.00050 2.22158 A44 2.04706 -0.00013 -0.00019 0.00017 -0.00003 2.04703 A45 2.01503 -0.00016 -0.00007 -0.00040 -0.00047 2.01456 A46 1.96854 -0.00007 -0.00019 0.00020 0.00000 1.96854 A47 2.19457 0.00022 0.00021 0.00012 0.00032 2.19490 A48 2.11854 -0.00014 0.00001 -0.00033 -0.00032 2.11822 A49 1.95128 0.00007 -0.00015 0.00031 0.00015 1.95143 A50 2.10225 -0.00005 0.00034 -0.00047 -0.00013 2.10212 A51 2.22954 -0.00002 -0.00020 0.00018 -0.00003 2.22952 A52 1.99873 -0.00005 0.00020 -0.00014 0.00005 1.99878 A53 2.09924 0.00008 -0.00017 0.00017 0.00000 2.09924 A54 2.18512 -0.00003 -0.00002 -0.00004 -0.00005 2.18507 A55 2.12085 -0.00005 0.00017 -0.00029 -0.00012 2.12073 A56 2.07887 0.00004 -0.00003 0.00016 0.00013 2.07900 A57 2.08346 0.00001 -0.00014 0.00013 -0.00001 2.08345 A58 2.10353 -0.00002 0.00008 -0.00007 0.00001 2.10354 A59 2.10776 0.00004 -0.00015 0.00025 0.00010 2.10785 A60 2.07182 -0.00002 0.00007 -0.00018 -0.00011 2.07171 A61 2.08775 -0.00004 0.00015 -0.00025 -0.00010 2.08765 A62 2.10153 -0.00002 0.00010 -0.00019 -0.00008 2.10144 A63 2.09390 0.00006 -0.00025 0.00044 0.00019 2.09409 A64 2.10018 0.00009 -0.00029 0.00046 0.00017 2.10035 A65 2.09090 0.00003 0.00011 -0.00016 -0.00005 2.09085 A66 2.09210 -0.00012 0.00018 -0.00030 -0.00012 2.09198 A67 2.08695 -0.00007 0.00021 -0.00034 -0.00014 2.08682 A68 2.09336 0.00007 -0.00027 0.00046 0.00019 2.09355 A69 2.10287 -0.00000 0.00006 -0.00011 -0.00005 2.10282 A70 2.10448 0.00003 -0.00001 0.00008 0.00007 2.10454 A71 2.07927 0.00003 -0.00023 0.00029 0.00007 2.07933 A72 2.09944 -0.00006 0.00024 -0.00037 -0.00013 2.09931 A73 3.14630 -0.00039 -0.00075 -0.00431 -0.00506 3.14124 A74 3.14038 0.00007 0.00007 0.00257 0.00264 3.14301 D1 -0.00630 -0.00006 -0.00176 0.00047 -0.00129 -0.00759 D2 3.07602 -0.00004 -0.00118 0.00009 -0.00109 3.07493 D3 0.00018 0.00004 0.00195 -0.00121 0.00074 0.00092 D4 3.12724 0.00001 0.00026 -0.00022 0.00004 3.12728 D5 -2.88350 -0.00002 0.00226 -0.00056 0.00170 -2.88180 D6 -0.81760 0.00003 0.00184 -0.00014 0.00170 -0.81590 D7 1.28981 0.00012 0.00152 0.00111 0.00263 1.29244 D8 0.00439 -0.00008 -0.00042 -0.00128 -0.00169 0.00270 D9 3.13506 0.00003 -0.00019 0.00065 0.00046 3.13552 D10 -0.01122 0.00005 0.00028 0.00075 0.00103 -0.01019 D11 3.12928 0.00004 -0.00045 0.00133 0.00089 3.13017 D12 -0.01093 -0.00004 -0.00016 -0.00069 -0.00085 -0.01178 D13 -3.03196 -0.00001 0.00018 -0.00022 -0.00004 -3.03199 D14 0.00402 0.00008 0.00036 0.00124 0.00160 0.00562 D15 -3.12685 -0.00003 0.00014 -0.00066 -0.00051 -3.12736 D16 0.01468 0.00000 -0.00010 -0.00002 -0.00012 0.01456 D17 -3.12588 0.00001 0.00059 -0.00057 0.00002 -3.12586 D18 3.02349 -0.00004 -0.00052 -0.00053 -0.00105 3.02245 D19 -0.11707 -0.00003 0.00017 -0.00108 -0.00091 -0.11798 D20 1.75540 0.00008 -0.00068 0.00187 0.00119 1.75658 D21 -0.35386 -0.00001 -0.00021 0.00029 0.00008 -0.35378 D22 -2.44280 0.00001 -0.00062 0.00073 0.00011 -2.44269 D23 -1.24039 0.00007 -0.00019 0.00227 0.00208 -1.23831 D24 2.93354 -0.00002 0.00028 0.00069 0.00097 2.93452 D25 0.84460 -0.00001 -0.00012 0.00113 0.00100 0.84561 D26 0.01089 0.00006 0.00105 0.00044 0.00149 0.01237 D27 -3.07435 0.00003 0.00048 0.00079 0.00127 -3.07308 D28 -0.01094 -0.00003 0.00047 -0.00140 -0.00093 -0.01188 D29 -3.13883 -0.00003 -0.00043 -0.00029 -0.00072 -3.13955 D30 1.20876 -0.00004 -0.00246 -0.00150 -0.00396 1.20480 D31 -0.88973 -0.00007 -0.00182 -0.00208 -0.00390 -0.89364 D32 -2.95162 -0.00008 -0.00195 -0.00309 -0.00503 -2.95665 D33 -2.99404 0.00003 -0.00270 -0.00006 -0.00277 -2.99681 D34 1.19065 0.00000 -0.00206 -0.00064 -0.00271 1.18794 D35 -0.87124 -0.00001 -0.00219 -0.00165 -0.00384 -0.87507 D36 -0.89228 0.00004 -0.00261 -0.00027 -0.00288 -0.89516 D37 -2.99078 0.00001 -0.00197 -0.00085 -0.00282 -2.99360 D38 1.23052 -0.00001 -0.00210 -0.00185 -0.00395 1.22657 D39 -0.07852 0.00003 -0.00061 -0.00409 -0.00470 -0.08322 D40 -3.11546 0.00003 0.00031 -0.00468 -0.00436 -3.11982 D41 1.94052 -0.00005 -0.00078 -0.00478 -0.00555 1.93497 D42 -1.09641 -0.00005 0.00015 -0.00537 -0.00522 -1.10163 D43 -2.23727 -0.00009 -0.00038 -0.00460 -0.00498 -2.24225 D44 1.00898 -0.00009 0.00054 -0.00519 -0.00464 1.00434 D45 0.13699 -0.00006 0.00098 0.00050 0.00148 0.13847 D46 -3.00975 -0.00007 0.00102 -0.00019 0.00082 -3.00892 D47 -1.90708 0.00013 0.00031 0.00272 0.00303 -1.90404 D48 1.22937 0.00011 0.00034 0.00203 0.00238 1.23175 D49 2.29251 0.00006 0.00035 0.00178 0.00212 2.29463 D50 -0.85423 0.00004 0.00038 0.00109 0.00147 -0.85276 D51 -3.06582 -0.00001 0.00106 -0.00092 0.00015 -3.06567 D52 0.01114 0.00002 -0.00059 0.00108 0.00050 0.01163 D53 -0.02519 0.00000 0.00012 -0.00028 -0.00016 -0.02534 D54 3.05178 0.00003 -0.00153 0.00173 0.00019 3.05196 D55 0.01533 0.00010 -0.00187 0.00465 0.00278 0.01812 D56 3.10925 -0.00000 -0.00106 0.00051 -0.00055 3.10870 D57 -3.02271 0.00009 -0.00098 0.00409 0.00312 -3.01959 D58 0.07120 -0.00001 -0.00016 -0.00005 -0.00021 0.07099 D59 3.13434 0.00006 -0.00040 0.00192 0.00152 3.13586 D60 -0.04908 -0.00000 0.00014 -0.00014 0.00000 -0.04908 D61 0.05514 0.00003 0.00119 0.00000 0.00119 0.05633 D62 -3.12828 -0.00003 0.00173 -0.00206 -0.00033 -3.12861 D63 -3.10378 -0.00006 0.00014 -0.00126 -0.00112 -3.10490 D64 0.08106 -0.00004 0.00030 -0.00101 -0.00071 0.08035 D65 0.08021 0.00001 -0.00041 0.00085 0.00043 0.08065 D66 -3.01814 0.00003 -0.00026 0.00110 0.00084 -3.01730 D67 -0.03478 -0.00002 0.00039 -0.00115 -0.00077 -0.03555 D68 3.06147 -0.00004 0.00022 -0.00142 -0.00120 3.06027 D69 3.05221 -0.00008 0.00071 -0.00343 -0.00272 3.04949 D70 -0.04060 0.00002 -0.00010 0.00077 0.00067 -0.03993 D71 0.06908 -0.00001 -0.00092 0.00031 -0.00061 0.06847 D72 -3.13653 0.00001 -0.00029 -0.00009 -0.00038 -3.13691 D73 -3.06745 0.00000 -0.00095 0.00098 0.00003 -3.06741 D74 0.01012 0.00002 -0.00032 0.00059 0.00026 0.01039 D75 0.00607 -0.00001 -0.00185 0.00178 -0.00007 0.00600 D76 3.13317 -0.00002 -0.00090 0.00061 -0.00029 3.13288 D77 -3.11968 0.00002 -0.00001 0.00070 0.00069 -3.11899 D78 0.00742 0.00001 0.00094 -0.00047 0.00047 0.00789 D79 -2.97624 -0.00001 0.00033 -0.00103 -0.00070 -2.97694 D80 0.16265 -0.00001 0.00026 -0.00088 -0.00063 0.16202 D81 0.18062 -0.00001 -0.00068 0.00021 -0.00047 0.18015 D82 -2.96368 -0.00001 -0.00075 0.00035 -0.00039 -2.96407 D83 -3.13957 -0.00000 0.00006 -0.00009 -0.00003 -3.13960 D84 0.01520 -0.00001 0.00018 -0.00026 -0.00008 0.01512 D85 0.00474 -0.00000 0.00013 -0.00023 -0.00010 0.00464 D86 -3.12368 -0.00001 0.00025 -0.00040 -0.00015 -3.12383 D87 3.13959 0.00001 -0.00004 0.00011 0.00007 3.13966 D88 0.00041 0.00001 -0.00016 0.00025 0.00008 0.00049 D89 -0.00466 0.00000 -0.00010 0.00024 0.00014 -0.00452 D90 3.13935 0.00001 -0.00023 0.00038 0.00015 3.13951 D91 -0.00159 0.00000 -0.00007 0.00012 0.00005 -0.00154 D92 -3.13883 -0.00000 -0.00000 -0.00006 -0.00006 -3.13889 D93 3.12709 0.00000 -0.00018 0.00029 0.00011 3.12720 D94 -0.01014 0.00000 -0.00012 0.00011 -0.00001 -0.01015 D95 -0.00169 -0.00000 -0.00002 -0.00002 -0.00004 -0.00173 D96 -3.14143 -0.00000 0.00003 -0.00020 -0.00017 3.14159 D97 3.13557 0.00000 -0.00009 0.00016 0.00007 3.13564 D98 -0.00417 -0.00000 -0.00003 -0.00002 -0.00006 -0.00423 D99 0.00177 0.00000 0.00005 0.00003 0.00008 0.00185 D100 3.14153 -0.00000 0.00008 -0.00012 -0.00004 3.14149 D101 3.14151 0.00001 -0.00000 0.00021 0.00021 -3.14147 D102 -0.00192 0.00000 0.00003 0.00006 0.00009 -0.00183 D103 0.00143 -0.00000 0.00001 -0.00015 -0.00013 0.00130 D104 3.14058 -0.00001 0.00014 -0.00029 -0.00014 3.14043 D105 -3.13832 -0.00000 -0.00002 0.00000 -0.00001 -3.13833 D106 0.00083 -0.00000 0.00011 -0.00014 -0.00002 0.00080 Item Value Threshold Converged? Maximum Force 0.000944 0.000002 NO RMS Force 0.000157 0.000001 NO Maximum Displacement 0.025635 0.000006 NO RMS Displacement 0.005753 0.000004 NO Predicted change in Energy=-9.653455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178181 5.335894 7.759707 2 9 0 -0.082627 7.419363 1.256484 3 9 0 2.966221 10.137109 4.861522 4 8 0 2.670188 5.908461 5.073294 5 1 0 1.720872 5.733975 5.010990 6 7 0 4.854297 6.180346 1.571320 7 7 0 4.828186 8.198415 2.594464 8 7 0 4.675323 7.204126 3.496995 9 7 0 1.860504 7.717797 8.777661 10 7 0 -0.052209 9.147344 15.991345 11 6 0 4.935019 7.532627 1.459311 12 6 0 4.682588 6.012886 2.869885 13 6 0 4.386339 7.495479 4.876069 14 6 0 2.877052 7.300432 5.168194 15 6 0 2.041303 8.090610 4.112904 16 6 0 1.295002 7.389295 3.162425 17 6 0 0.630925 8.105051 2.175244 18 6 0 0.642600 9.502490 2.142886 19 6 0 1.414480 10.189851 3.064995 20 6 0 2.110197 9.480344 4.007836 21 6 0 2.517191 7.831626 6.498032 22 6 0 2.173548 7.107974 7.623094 23 6 0 1.766462 5.493828 9.385292 24 6 0 1.640591 6.841938 9.763588 25 6 0 1.281577 7.314274 11.107562 26 6 0 1.235919 6.440888 12.203210 27 6 0 0.892121 6.908347 13.462731 28 6 0 0.590135 8.265827 13.639163 29 6 0 0.636484 9.149299 12.550694 30 6 0 0.981080 8.671512 11.296505 31 6 0 0.235161 8.752037 14.936127 32 1 0 5.084280 8.041689 0.516812 33 1 0 4.560323 5.078412 3.396646 34 1 0 1.264274 6.306494 3.134408 35 1 0 0.006453 10.005476 1.413578 36 1 0 2.523945 8.909276 6.621531 37 1 0 1.617346 4.616251 10.001007 38 1 0 1.479989 5.390223 12.086097 39 1 0 0.859834 6.231225 14.309737 40 1 0 0.401435 10.198791 12.694419 41 1 0 1.019491 9.344214 10.446536 42 1 0 4.682252 8.524439 5.067458 43 1 0 4.950666 6.820069 5.523240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193330 0.000000 3 F 5.663228 5.447744 0.000000 4 O 2.790469 4.942555 4.244284 0.000000 5 H 2.814790 4.493269 4.578299 0.967226 0.000000 6 N 6.794912 5.099755 5.481444 4.136192 4.674284 7 N 6.472734 5.149097 3.516390 4.005677 4.644186 8 N 5.281734 5.263487 3.658600 2.860775 3.630744 9 N 2.609715 7.773861 4.734113 4.201383 4.259443 10 N 9.341395 14.835868 11.574261 11.709212 11.634565 11 C 7.219472 5.023021 4.715350 4.563798 5.116670 12 C 5.535406 5.223841 4.890986 2.985912 3.665226 13 C 4.225534 5.751421 2.999193 2.345784 3.197783 14 C 3.326224 4.906661 2.854599 1.410455 1.953267 15 C 4.572348 3.622262 2.367290 2.465688 2.542236 16 C 5.111894 2.351888 3.637360 2.781263 2.517666 17 C 6.422496 1.350349 4.098653 4.169208 3.853757 18 C 7.160112 2.377200 3.632208 5.061171 4.856995 19 C 6.795914 3.631480 2.374487 4.892889 4.871920 20 C 5.590852 4.077506 1.375826 3.769236 3.897843 21 C 2.816990 5.865393 2.862699 2.398302 2.691757 22 C 1.777344 6.761732 4.174958 2.861287 2.985947 23 C 1.684335 8.555953 6.592722 4.425152 4.381126 24 C 2.563730 8.699064 6.053570 4.891861 4.880698 25 C 3.990743 9.945644 7.058289 6.349563 6.313360 26 C 4.674783 11.069182 8.399785 7.292209 7.243130 27 C 6.054011 12.255763 9.418471 8.633884 8.573091 28 C 6.758284 12.429796 9.284097 9.124577 9.062792 29 C 6.314463 11.448536 8.094863 8.399434 8.347902 30 C 5.006829 10.173562 6.891862 7.015404 6.977400 31 C 8.182076 13.748078 10.529710 10.549444 10.479713 32 H 8.259919 5.256551 5.268155 5.580326 6.069242 33 H 4.977670 5.622929 5.502493 2.659463 3.331419 34 H 4.813593 2.564999 4.533559 2.427818 2.014403 35 H 8.172806 2.592411 4.545973 6.105288 5.841775 36 H 3.766172 6.147991 2.191077 3.379840 3.649836 37 H 2.419886 9.338846 7.662483 5.201984 5.114713 38 H 4.382702 11.128329 8.771334 7.131939 7.087547 39 H 6.741110 13.141055 10.438466 9.417720 9.351756 40 H 7.152341 11.780742 8.242342 9.035248 8.983906 41 H 4.962685 9.453929 5.967481 6.587938 6.562844 42 H 4.866765 6.200708 2.363869 3.300270 4.069355 43 H 3.858916 6.625587 3.921562 2.496811 3.445805 6 7 8 9 10 6 N 0.000000 7 N 2.262766 0.000000 8 N 2.188237 1.351496 0.000000 9 N 7.953484 6.875322 6.006038 0.000000 10 N 15.518183 14.289686 13.499423 7.598639 0.000000 11 C 1.359310 1.320326 2.080267 7.940099 15.448616 12 C 1.320530 2.207622 1.346244 6.765551 14.297406 13 C 3.587468 2.427976 1.438834 4.653138 12.082166 14 C 4.254597 3.352221 2.456819 3.773037 11.363637 15 C 4.245197 3.175532 2.846622 4.683122 12.107718 16 C 4.081882 3.668876 3.401881 5.653192 13.018713 17 C 4.680394 4.219178 4.349235 6.727090 13.872192 18 C 5.394601 4.407229 4.835177 6.977726 13.870426 19 C 5.489948 3.980026 4.442327 6.240556 13.050996 20 C 4.935249 3.320908 3.467275 5.091183 12.181599 21 C 5.697480 4.551162 3.749335 2.375059 9.922496 22 C 6.683628 5.789930 4.826263 1.342723 8.896102 23 C 8.429958 7.924916 6.786651 2.307400 7.765029 24 C 8.824901 7.962232 6.972156 1.336991 6.853132 25 C 10.246465 9.264609 8.333689 2.434426 5.384279 26 C 11.233772 10.407751 9.392029 3.708772 4.830543 27 C 12.555257 11.630825 10.663770 4.852098 3.506958 28 C 12.967850 11.830088 10.985423 5.054540 2.592767 29 C 12.130593 10.844402 10.102741 4.217013 3.508900 30 C 10.760434 9.526256 8.754027 2.833290 4.830696 31 C 14.372477 13.180251 12.367894 6.452759 1.162899 32 H 2.151622 2.099234 3.122539 8.873514 16.342189 33 H 2.152323 3.232594 2.131186 6.573484 14.016351 34 H 3.917579 4.070918 3.545767 5.847526 13.232701 35 H 6.177224 5.282904 5.829797 7.930996 14.603120 36 H 6.195340 4.693838 4.159169 2.551210 9.720424 37 H 9.164272 8.831663 7.638749 3.342947 7.694308 38 H 11.071170 10.449281 9.342006 4.063022 5.631567 39 H 13.350117 12.524587 11.507384 5.815076 3.487603 40 H 12.637215 11.207439 10.574816 4.860577 3.490137 41 H 10.172770 8.801934 8.138869 2.477434 5.650859 42 H 4.212761 2.498657 2.051738 4.730596 11.922015 43 H 4.004523 3.239223 2.080621 4.576710 11.833266 11 12 13 14 15 11 C 0.000000 12 C 2.088793 0.000000 13 C 3.460731 2.512094 0.000000 14 C 4.247936 3.193737 1.549622 0.000000 15 C 3.965664 3.583074 2.536887 1.560928 0.000000 16 C 4.021302 3.668218 3.536130 2.556147 1.397218 17 C 4.400620 4.612554 4.665745 3.827565 2.396644 18 C 4.772053 5.387705 5.051135 4.358248 2.798347 19 C 4.693959 5.307130 4.401315 3.861516 2.428545 20 C 4.274132 4.464907 3.142347 2.585830 1.395402 21 C 5.596785 4.600022 2.497494 1.476528 2.445889 22 C 6.767442 5.485207 3.548627 2.560955 3.647533 23 C 8.775969 7.157076 5.586006 4.720290 5.883612 24 C 8.960543 7.580515 5.643943 4.780868 5.800860 25 C 10.319112 9.006654 6.964474 6.149945 7.078497 26 C 11.415191 9.958597 8.045142 7.274859 8.295979 27 C 12.681358 11.286180 9.288975 8.537741 9.494084 28 C 12.952389 11.738878 9.581045 8.827190 9.637748 29 C 12.004574 10.951077 8.700368 7.933458 8.619201 30 C 10.663070 9.580050 7.362122 6.559783 7.284616 31 C 14.324810 13.148260 10.955181 10.222488 10.992806 32 H 1.081539 3.132787 4.448436 5.201603 4.711049 33 H 3.149100 1.079660 2.839220 3.302901 3.991469 34 H 4.217075 3.441082 3.767540 2.779434 2.178141 35 H 5.514330 6.318849 6.121465 5.445618 3.885060 36 H 5.861480 5.208038 2.917871 2.196645 2.682605 37 H 9.616276 7.886646 6.497867 5.669900 6.849866 38 H 11.377861 9.776651 8.053787 7.311502 8.436763 39 H 13.543790 12.063637 10.150305 9.422324 10.432094 40 H 12.405219 11.505282 9.182263 8.436422 8.987546 41 H 9.969123 9.051058 6.766357 5.957220 6.536858 42 H 3.750507 3.337248 1.087636 2.183366 2.841477 43 H 4.125955 2.786342 1.092463 2.157935 3.473862 16 17 18 19 20 16 C 0.000000 17 C 1.388464 0.000000 18 C 2.435299 1.397862 0.000000 19 C 2.804796 2.398335 1.385118 0.000000 20 C 2.398281 2.727283 2.373262 1.369806 0.000000 21 C 3.579898 4.724326 5.027243 4.308472 3.014131 22 C 4.555058 5.749168 6.173346 5.554315 4.324609 23 C 6.522204 7.751950 8.353735 7.881794 6.702798 24 C 6.632826 7.758728 8.133242 7.492049 6.349047 25 C 7.945503 8.990828 9.249973 8.542218 7.468908 26 C 9.090586 10.183102 10.532595 9.878946 8.784464 27 C 10.319395 11.353752 11.615969 10.915770 9.873900 28 C 10.536943 11.465119 11.562719 10.779352 9.825889 29 C 9.574489 10.427869 10.413801 9.574262 8.675358 30 C 8.240502 9.145539 9.197491 8.381583 7.419825 31 C 11.899596 12.783402 12.821709 12.015901 11.111874 32 H 4.667282 4.752555 4.950412 4.957345 4.806469 33 H 4.007164 5.108085 6.040938 6.011083 5.074808 34 H 1.083599 2.134463 3.403525 3.886880 3.398792 35 H 3.400475 2.140495 1.090674 2.178007 3.381077 36 H 3.973167 4.898957 4.893836 3.939509 2.707159 37 H 7.386466 8.624809 9.304598 8.900249 7.734365 38 H 9.146717 10.310976 10.792563 10.218659 9.076594 39 H 11.215751 12.280455 12.600819 11.934093 10.874252 40 H 9.977506 10.727975 10.577232 9.682568 8.882159 41 H 7.546912 8.372621 8.313706 7.440313 6.531847 42 H 4.048601 4.995402 5.082174 4.178730 2.941432 43 H 4.388775 5.614306 6.097673 5.468365 4.176336 21 22 23 24 25 21 C 0.000000 22 C 1.381133 0.000000 23 C 3.790141 2.424155 0.000000 24 C 3.523034 2.221831 1.405828 0.000000 25 C 4.800226 3.602734 2.552519 1.469102 0.000000 26 C 6.010397 4.722458 3.019778 2.505265 1.401903 27 C 7.211126 5.981911 4.403504 3.774689 2.421419 28 C 7.409307 6.327788 5.211827 4.260399 2.791513 29 C 6.473642 5.550749 4.965791 3.755010 2.422001 30 C 5.107875 4.166602 3.790413 2.476314 1.402887 31 C 8.789555 7.742140 6.616085 5.690244 4.221381 32 H 6.512224 7.735854 9.805582 9.939883 11.276244 33 H 4.623113 5.261053 6.621338 7.223075 8.672225 34 H 3.899973 4.649457 6.323462 6.661407 8.036610 35 H 6.072981 7.186788 9.327424 9.077503 10.141097 36 H 1.084724 2.090597 4.458412 3.863512 4.920567 37 H 4.839339 3.488913 1.082351 2.238435 2.935394 38 H 6.185687 4.832193 2.717931 2.743596 2.167688 39 H 8.144376 6.870643 5.061214 4.652959 3.406580 40 H 6.962406 6.197730 5.911877 4.625336 3.407814 41 H 4.485723 3.782121 4.063210 2.667127 2.150883 42 H 2.685893 3.851136 6.027448 5.842615 7.036473 43 H 2.809853 3.493517 5.178177 5.379371 6.700083 26 27 28 29 30 26 C 0.000000 27 C 1.386762 0.000000 28 C 2.410270 1.401812 0.000000 29 C 2.795632 2.432905 1.402652 0.000000 30 C 2.421310 2.794495 2.409453 1.385647 0.000000 31 C 3.716418 2.449834 1.429868 2.451361 3.716145 32 H 12.407431 13.654870 13.872406 12.877267 11.551394 33 H 9.511234 10.868783 11.438145 10.759425 9.387711 34 H 9.069842 10.352535 10.707162 9.856069 8.502548 35 H 11.429525 12.472318 12.362524 11.187732 10.020060 36 H 6.237555 7.312221 7.307585 6.226965 4.928726 37 H 2.885218 4.214640 5.254593 5.292591 4.304450 38 H 1.084980 2.131997 3.387175 3.880464 3.411631 39 H 2.150083 1.084877 2.159170 3.414568 3.879339 40 H 3.880655 3.414396 2.159745 1.085053 2.150054 41 H 3.400301 3.879059 3.397076 2.147596 1.084642 42 H 8.193739 9.351869 9.501917 8.529801 7.247160 43 H 7.652785 8.917124 9.325913 8.568698 7.246795 31 32 33 34 35 31 C 0.000000 32 H 15.229419 0.000000 33 H 12.859322 4.165211 0.000000 34 H 12.096294 4.945216 3.527165 0.000000 35 H 13.582443 5.517697 6.996160 4.269173 0.000000 36 H 8.625298 6.676497 5.405759 4.530041 5.887462 37 H 6.585634 10.663171 7.245157 7.080379 10.265607 38 H 4.579745 12.404416 9.224546 9.001046 11.720689 39 H 2.671530 14.538518 11.580940 11.182898 13.464181 40 H 2.673201 13.224077 11.400140 10.358005 11.289409 41 H 4.595898 10.808260 8.968584 7.921797 9.113608 42 H 10.826775 4.593806 3.831655 4.509827 6.116160 43 H 10.703781 5.155049 2.776353 4.422643 7.175054 36 37 38 39 40 36 H 0.000000 37 H 5.538307 0.000000 38 H 6.582937 2.228340 0.000000 39 H 8.309617 4.663381 2.456919 0.000000 40 H 6.561087 6.316460 4.965447 4.308244 0.000000 41 H 4.133185 4.786393 4.305144 4.963921 2.482996 42 H 2.687291 7.000535 8.327010 10.261064 8.905020 43 H 3.385263 6.001519 7.560500 9.710004 9.139862 41 42 43 41 H 0.000000 42 H 6.559141 0.000000 43 H 6.787068 1.784562 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392570 0.0578680 0.0549816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1329761919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0882302758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.002184 0.002093 -0.001712 Rot= 1.000000 -0.000055 0.000004 0.000073 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2853. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2853. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2806 1764. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105436 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000069565 -0.000037732 0.000111223 2 9 -0.000040917 -0.000081393 -0.000038594 3 9 0.000029002 -0.000033916 -0.000029971 4 8 -0.000187598 -0.000164046 0.000079798 5 1 0.000139866 0.000008679 -0.000017297 6 7 0.000088780 -0.000060745 -0.000084283 7 7 0.000032842 0.000008985 -0.000004548 8 7 0.000001483 0.000026595 -0.000041784 9 7 -0.000005990 0.000058873 -0.000036010 10 7 -0.000077688 0.000035387 0.000049845 11 6 -0.000084372 0.000063101 0.000013681 12 6 -0.000075499 0.000016022 0.000040946 13 6 -0.000027368 -0.000047670 0.000077295 14 6 -0.000200101 0.000233723 -0.000003421 15 6 0.000101234 -0.000081940 -0.000016105 16 6 0.000081937 0.000081142 -0.000031904 17 6 -0.000022909 -0.000004442 -0.000058784 18 6 -0.000029323 0.000021348 0.000015352 19 6 0.000047959 0.000043208 0.000103865 20 6 0.000039903 0.000007792 -0.000056991 21 6 0.000093143 -0.000071305 -0.000043022 22 6 0.000092084 -0.000015251 -0.000059505 23 6 0.000060831 0.000002406 -0.000131187 24 6 -0.000025215 -0.000018500 0.000116366 25 6 -0.000023916 0.000034372 0.000019622 26 6 0.000029847 -0.000066292 -0.000041241 27 6 -0.000023321 -0.000012732 0.000109567 28 6 -0.000050861 -0.000006546 -0.000020765 29 6 -0.000026759 0.000084143 0.000015099 30 6 0.000031662 -0.000030484 -0.000021415 31 6 0.000149711 -0.000069946 -0.000069229 32 1 -0.000003432 -0.000008136 0.000004757 33 1 0.000024568 0.000051369 0.000006623 34 1 -0.000016703 0.000015381 0.000048379 35 1 0.000008421 -0.000026619 -0.000004091 36 1 -0.000042505 0.000001746 -0.000000532 37 1 -0.000000151 -0.000009266 -0.000008983 38 1 -0.000017703 0.000035325 0.000018183 39 1 0.000002332 0.000004463 -0.000029071 40 1 0.000007331 -0.000022931 -0.000017113 41 1 -0.000009945 0.000002868 0.000018085 42 1 0.000003432 -0.000011542 -0.000008284 43 1 -0.000004528 0.000044508 0.000025442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233723 RMS 0.000061177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200845 RMS 0.000044330 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -8.20D-06 DEPred=-9.65D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 6.4130D-01 6.2188D-02 Trust test= 8.49D-01 RLast= 2.07D-02 DXMaxT set to 3.81D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00272 0.00800 0.01103 0.01161 0.01217 Eigenvalues --- 0.01312 0.01454 0.01574 0.01699 0.01751 Eigenvalues --- 0.01793 0.01799 0.01836 0.02014 0.02022 Eigenvalues --- 0.02064 0.02066 0.02105 0.02125 0.02132 Eigenvalues --- 0.02161 0.02166 0.02166 0.02184 0.02197 Eigenvalues --- 0.02200 0.02215 0.02238 0.02271 0.02298 Eigenvalues --- 0.02343 0.02446 0.02491 0.02519 0.02777 Eigenvalues --- 0.03235 0.04949 0.05500 0.06650 0.06933 Eigenvalues --- 0.07846 0.08437 0.09168 0.11645 0.12696 Eigenvalues --- 0.15651 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16026 0.16072 Eigenvalues --- 0.16125 0.17347 0.18823 0.21988 0.22052 Eigenvalues --- 0.22838 0.22975 0.23435 0.23554 0.23582 Eigenvalues --- 0.23718 0.24038 0.24312 0.24930 0.24978 Eigenvalues --- 0.24992 0.24998 0.25358 0.25539 0.25893 Eigenvalues --- 0.27020 0.27896 0.29627 0.32459 0.34324 Eigenvalues --- 0.34424 0.34454 0.34892 0.35028 0.35246 Eigenvalues --- 0.35295 0.35311 0.35375 0.35492 0.35556 Eigenvalues --- 0.35731 0.35770 0.35932 0.35997 0.36739 Eigenvalues --- 0.40056 0.40993 0.41545 0.41722 0.42312 Eigenvalues --- 0.43300 0.43374 0.44277 0.45344 0.45384 Eigenvalues --- 0.46262 0.46518 0.46666 0.46801 0.47969 Eigenvalues --- 0.48472 0.49391 0.51001 0.51458 0.52143 Eigenvalues --- 0.53416 0.53859 0.54226 0.55790 0.56559 Eigenvalues --- 0.59865 0.65378 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.56957381D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80872 0.33959 -0.07976 -0.14117 0.07262 Iteration 1 RMS(Cart)= 0.00612337 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35869 0.00003 -0.00011 0.00044 0.00033 3.35902 R2 3.18293 -0.00010 -0.00010 -0.00005 -0.00016 3.18277 R3 2.55179 0.00009 0.00001 0.00002 0.00003 2.55182 R4 2.59993 -0.00002 0.00022 -0.00020 0.00002 2.59995 R5 1.82779 -0.00014 0.00001 -0.00022 -0.00021 1.82758 R6 2.66537 0.00016 -0.00002 0.00061 0.00059 2.66596 R7 2.56872 0.00004 -0.00002 0.00012 0.00010 2.56883 R8 2.49544 0.00007 0.00006 -0.00019 -0.00013 2.49531 R9 2.55396 0.00001 0.00008 -0.00017 -0.00009 2.55386 R10 2.49505 -0.00001 0.00001 -0.00005 -0.00004 2.49501 R11 2.54403 -0.00004 -0.00002 0.00007 0.00006 2.54409 R12 2.71900 0.00004 -0.00001 -0.00003 -0.00003 2.71897 R13 2.53738 0.00007 -0.00001 0.00008 0.00008 2.53746 R14 2.52655 0.00010 -0.00017 0.00029 0.00012 2.52667 R15 2.19756 0.00008 -0.00001 0.00006 0.00005 2.19761 R16 2.04381 -0.00001 0.00003 -0.00010 -0.00007 2.04374 R17 2.04026 -0.00004 0.00000 -0.00011 -0.00011 2.04016 R18 2.92836 -0.00004 0.00007 -0.00016 -0.00009 2.92827 R19 2.05534 -0.00001 -0.00002 -0.00003 -0.00005 2.05528 R20 2.06446 -0.00001 0.00001 -0.00008 -0.00007 2.06438 R21 2.94973 -0.00009 0.00002 -0.00044 -0.00042 2.94931 R22 2.79023 -0.00007 -0.00005 0.00002 -0.00003 2.79020 R23 2.64036 -0.00005 0.00003 -0.00011 -0.00008 2.64028 R24 2.63693 -0.00003 0.00010 -0.00014 -0.00004 2.63689 R25 2.62382 0.00001 -0.00000 0.00004 0.00004 2.62385 R26 2.04771 -0.00002 0.00001 -0.00005 -0.00004 2.04766 R27 2.64158 0.00005 -0.00006 0.00026 0.00020 2.64178 R28 2.61749 0.00010 0.00005 0.00003 0.00008 2.61757 R29 2.06107 -0.00001 0.00002 -0.00007 -0.00006 2.06102 R30 2.58856 -0.00003 0.00002 -0.00024 -0.00022 2.58834 R31 2.60996 0.00002 -0.00028 0.00030 0.00002 2.60998 R32 2.04983 0.00000 -0.00001 0.00004 0.00003 2.04986 R33 2.65663 0.00003 0.00013 -0.00011 0.00001 2.65664 R34 2.04535 0.00000 -0.00000 -0.00000 -0.00001 2.04534 R35 2.77620 0.00003 -0.00003 0.00016 0.00013 2.77632 R36 2.64921 0.00003 -0.00001 0.00009 0.00007 2.64928 R37 2.65107 -0.00001 0.00002 0.00003 0.00006 2.65113 R38 2.62060 0.00003 -0.00003 0.00004 0.00001 2.62061 R39 2.05032 -0.00004 0.00001 -0.00012 -0.00010 2.05021 R40 2.64904 -0.00000 0.00001 0.00003 0.00004 2.64908 R41 2.05012 -0.00003 0.00001 -0.00007 -0.00006 2.05006 R42 2.65063 0.00003 -0.00000 0.00008 0.00007 2.65070 R43 2.70206 -0.00005 0.00001 -0.00016 -0.00014 2.70192 R44 2.61849 0.00001 -0.00003 -0.00002 -0.00005 2.61844 R45 2.05045 -0.00003 0.00001 -0.00006 -0.00005 2.05040 R46 2.04968 -0.00001 0.00000 -0.00005 -0.00004 2.04963 A1 1.55085 0.00003 -0.00014 0.00009 -0.00005 1.55080 A2 1.90320 0.00003 0.00003 0.00009 0.00012 1.90332 A3 1.78740 -0.00004 0.00024 -0.00065 -0.00042 1.78698 A4 1.78474 0.00001 0.00024 -0.00066 -0.00042 1.78432 A5 1.91697 -0.00000 -0.00010 0.00028 0.00018 1.91715 A6 2.11042 -0.00004 -0.00002 -0.00031 -0.00033 2.11008 A7 2.24815 0.00004 0.00017 -0.00007 0.00011 2.24826 A8 1.95510 -0.00000 -0.00021 0.00024 0.00004 1.95513 A9 2.01087 0.00001 -0.00029 0.00080 0.00051 2.01138 A10 2.15107 -0.00001 0.00015 -0.00040 -0.00025 2.15082 A11 2.12122 -0.00000 0.00013 -0.00040 -0.00027 2.12095 A12 1.92470 0.00002 -0.00009 0.00023 0.00014 1.92484 A13 2.21964 0.00002 0.00004 -0.00002 0.00002 2.21966 A14 2.13884 -0.00004 0.00004 -0.00021 -0.00016 2.13868 A15 1.92924 -0.00003 -0.00006 -0.00012 -0.00019 1.92905 A16 1.88135 -0.00004 -0.00014 -0.00026 -0.00040 1.88095 A17 1.91649 0.00007 0.00014 0.00053 0.00067 1.91716 A18 1.92932 -0.00001 -0.00019 -0.00008 -0.00027 1.92905 A19 1.88981 0.00002 0.00022 0.00006 0.00028 1.89009 A20 1.91783 -0.00002 0.00002 -0.00012 -0.00010 1.91773 A21 1.82800 0.00014 0.00011 0.00004 0.00016 1.82816 A22 1.95581 0.00000 0.00029 0.00028 0.00057 1.95639 A23 1.96048 -0.00009 -0.00087 0.00066 -0.00021 1.96027 A24 1.90744 -0.00018 0.00026 -0.00092 -0.00066 1.90677 A25 1.94108 -0.00008 0.00005 -0.00074 -0.00069 1.94039 A26 1.87160 0.00020 0.00018 0.00059 0.00076 1.87236 A27 2.08495 0.00001 -0.00001 0.00051 0.00050 2.08545 A28 2.12779 -0.00003 0.00020 -0.00070 -0.00050 2.12729 A29 2.06581 0.00001 -0.00018 0.00012 -0.00006 2.06576 A30 2.07188 0.00006 -0.00006 0.00027 0.00021 2.07209 A31 2.13448 -0.00006 0.00009 -0.00020 -0.00010 2.13438 A32 2.07508 -0.00000 -0.00005 -0.00002 -0.00007 2.07501 A33 2.06544 -0.00002 -0.00003 -0.00006 -0.00009 2.06535 A34 2.09012 0.00009 -0.00009 0.00040 0.00031 2.09043 A35 2.12682 -0.00008 0.00014 -0.00038 -0.00024 2.12657 A36 2.07755 0.00002 0.00009 -0.00014 -0.00004 2.07751 A37 2.06194 -0.00003 -0.00002 -0.00007 -0.00009 2.06186 A38 2.14282 0.00002 -0.00007 0.00021 0.00014 2.14296 A39 2.07626 -0.00002 -0.00031 0.00045 0.00013 2.07640 A40 2.04814 -0.00004 -0.00002 -0.00021 -0.00022 2.04792 A41 2.08959 0.00003 -0.00030 0.00056 0.00025 2.08985 A42 2.14433 0.00001 0.00034 -0.00038 -0.00004 2.14430 A43 2.22158 -0.00002 -0.00095 0.00104 0.00010 2.22167 A44 2.04703 0.00002 0.00049 -0.00052 -0.00003 2.04700 A45 2.01456 0.00000 0.00046 -0.00053 -0.00007 2.01449 A46 1.96854 -0.00003 0.00026 -0.00034 -0.00008 1.96846 A47 2.19490 0.00002 -0.00055 0.00071 0.00016 2.19506 A48 2.11822 0.00001 0.00025 -0.00031 -0.00006 2.11816 A49 1.95143 0.00005 0.00005 0.00012 0.00018 1.95161 A50 2.10212 -0.00004 0.00001 -0.00010 -0.00009 2.10204 A51 2.22952 -0.00001 -0.00003 -0.00008 -0.00010 2.22942 A52 1.99878 -0.00005 0.00005 -0.00015 -0.00010 1.99869 A53 2.09924 0.00005 -0.00003 0.00019 0.00016 2.09940 A54 2.18507 -0.00000 -0.00004 -0.00003 -0.00006 2.18501 A55 2.12073 -0.00002 0.00000 -0.00006 -0.00005 2.12068 A56 2.07900 0.00001 -0.00003 0.00006 0.00004 2.07904 A57 2.08345 0.00001 0.00002 -0.00001 0.00001 2.08347 A58 2.10354 -0.00000 -0.00002 0.00002 0.00000 2.10355 A59 2.10785 0.00002 0.00002 0.00008 0.00010 2.10795 A60 2.07171 -0.00001 0.00000 -0.00010 -0.00010 2.07161 A61 2.08765 -0.00003 0.00001 -0.00009 -0.00008 2.08756 A62 2.10144 -0.00000 -0.00001 -0.00003 -0.00004 2.10140 A63 2.09409 0.00003 0.00000 0.00012 0.00012 2.09421 A64 2.10035 0.00003 0.00000 0.00012 0.00012 2.10048 A65 2.09085 -0.00003 0.00000 -0.00011 -0.00011 2.09074 A66 2.09198 -0.00000 -0.00001 -0.00001 -0.00002 2.09196 A67 2.08682 -0.00002 -0.00000 -0.00009 -0.00009 2.08673 A68 2.09355 0.00003 -0.00000 0.00013 0.00012 2.09367 A69 2.10282 -0.00000 0.00000 -0.00004 -0.00003 2.10278 A70 2.10454 0.00001 -0.00001 0.00005 0.00003 2.10458 A71 2.07933 0.00001 0.00001 0.00005 0.00005 2.07938 A72 2.09931 -0.00002 0.00001 -0.00009 -0.00009 2.09922 A73 3.14124 0.00005 0.00003 0.00087 0.00089 3.14214 A74 3.14301 -0.00010 -0.00114 -0.00270 -0.00384 3.13917 D1 -0.00759 -0.00001 0.00334 -0.00443 -0.00109 -0.00868 D2 3.07493 -0.00001 0.00247 -0.00323 -0.00076 3.07417 D3 0.00092 0.00001 -0.00340 0.00423 0.00082 0.00175 D4 3.12728 0.00000 -0.00093 0.00113 0.00021 3.12749 D5 -2.88180 0.00004 -0.00102 0.00261 0.00159 -2.88021 D6 -0.81590 -0.00010 -0.00049 0.00168 0.00119 -0.81471 D7 1.29244 0.00010 -0.00068 0.00312 0.00244 1.29488 D8 0.00270 0.00005 0.00142 -0.00050 0.00092 0.00362 D9 3.13552 0.00001 -0.00013 0.00040 0.00027 3.13579 D10 -0.01019 -0.00004 -0.00092 0.00018 -0.00074 -0.01093 D11 3.13017 -0.00000 -0.00037 0.00043 0.00006 3.13022 D12 -0.01178 0.00001 0.00063 -0.00044 0.00019 -0.01159 D13 -3.03199 0.00002 0.00018 0.00038 0.00056 -3.03143 D14 0.00562 -0.00004 -0.00129 0.00059 -0.00070 0.00492 D15 -3.12736 0.00000 0.00023 -0.00030 -0.00006 -3.12743 D16 0.01456 0.00001 0.00020 0.00018 0.00038 0.01494 D17 -3.12586 -0.00002 -0.00031 -0.00006 -0.00038 -3.12623 D18 3.02245 0.00000 0.00068 -0.00074 -0.00007 3.02238 D19 -0.11798 -0.00003 0.00016 -0.00098 -0.00082 -0.11880 D20 1.75658 -0.00005 -0.00020 -0.00097 -0.00117 1.75542 D21 -0.35378 -0.00000 0.00015 -0.00063 -0.00048 -0.35426 D22 -2.44269 -0.00000 0.00012 -0.00063 -0.00051 -2.44320 D23 -1.23831 -0.00005 -0.00072 0.00000 -0.00072 -1.23902 D24 2.93452 0.00001 -0.00037 0.00034 -0.00003 2.93449 D25 0.84561 0.00001 -0.00040 0.00034 -0.00006 0.84555 D26 0.01237 0.00001 -0.00229 0.00334 0.00105 0.01342 D27 -3.07308 0.00001 -0.00144 0.00216 0.00073 -3.07235 D28 -0.01188 -0.00001 -0.00035 -0.00007 -0.00041 -0.01229 D29 -3.13955 -0.00001 0.00060 -0.00124 -0.00064 -3.14018 D30 1.20480 0.00010 0.00486 0.00221 0.00707 1.21187 D31 -0.89364 0.00011 0.00432 0.00232 0.00665 -0.88699 D32 -2.95665 0.00002 0.00392 0.00263 0.00654 -2.95011 D33 -2.99681 0.00002 0.00453 0.00176 0.00629 -2.99052 D34 1.18794 0.00004 0.00399 0.00187 0.00586 1.19381 D35 -0.87507 -0.00005 0.00359 0.00217 0.00576 -0.86931 D36 -0.89516 0.00001 0.00459 0.00160 0.00619 -0.88898 D37 -2.99360 0.00003 0.00405 0.00171 0.00576 -2.98784 D38 1.22657 -0.00006 0.00364 0.00201 0.00566 1.23223 D39 -0.08322 0.00002 -0.00096 0.00097 0.00001 -0.08321 D40 -3.11982 0.00004 -0.00103 0.00173 0.00070 -3.11912 D41 1.93497 0.00008 -0.00049 0.00062 0.00013 1.93510 D42 -1.10163 0.00010 -0.00056 0.00138 0.00082 -1.10081 D43 -2.24225 -0.00000 -0.00018 -0.00044 -0.00062 -2.24287 D44 1.00434 0.00002 -0.00025 0.00032 0.00007 1.00440 D45 0.13847 0.00002 -0.00112 0.00272 0.00160 0.14007 D46 -3.00892 0.00000 -0.00100 0.00180 0.00080 -3.00812 D47 -1.90404 -0.00004 -0.00074 0.00273 0.00199 -1.90205 D48 1.23175 -0.00006 -0.00062 0.00181 0.00119 1.23294 D49 2.29463 0.00010 -0.00119 0.00391 0.00272 2.29736 D50 -0.85276 0.00009 -0.00107 0.00299 0.00192 -0.85084 D51 -3.06567 -0.00000 -0.00002 0.00009 0.00007 -3.06561 D52 0.01163 0.00003 -0.00027 0.00107 0.00080 0.01243 D53 -0.02534 -0.00003 0.00007 -0.00070 -0.00063 -0.02597 D54 3.05196 0.00001 -0.00018 0.00028 0.00010 3.05207 D55 0.01812 0.00003 -0.00069 0.00077 0.00007 0.01819 D56 3.10870 0.00001 -0.00013 0.00013 -0.00001 3.10869 D57 -3.01959 0.00005 -0.00078 0.00149 0.00072 -3.01888 D58 0.07099 0.00003 -0.00022 0.00086 0.00064 0.07163 D59 3.13586 0.00002 -0.00043 0.00124 0.00081 3.13668 D60 -0.04908 0.00001 0.00019 0.00002 0.00021 -0.04887 D61 0.05633 -0.00001 -0.00019 0.00030 0.00011 0.05644 D62 -3.12861 -0.00002 0.00043 -0.00092 -0.00049 -3.12910 D63 -3.10490 -0.00000 0.00034 -0.00073 -0.00039 -3.10528 D64 0.08035 -0.00001 0.00008 -0.00075 -0.00068 0.07967 D65 0.08065 0.00001 -0.00029 0.00052 0.00023 0.08088 D66 -3.01730 -0.00000 -0.00055 0.00049 -0.00006 -3.01735 D67 -0.03555 -0.00001 0.00014 -0.00039 -0.00025 -0.03580 D68 3.06027 0.00000 0.00041 -0.00036 0.00005 3.06031 D69 3.04949 -0.00003 0.00069 -0.00098 -0.00029 3.04921 D70 -0.03993 -0.00001 0.00011 -0.00031 -0.00020 -0.04012 D71 0.06847 -0.00004 0.00013 -0.00183 -0.00171 0.06676 D72 -3.13691 -0.00003 -0.00081 -0.00054 -0.00135 -3.13827 D73 -3.06741 -0.00002 0.00001 -0.00093 -0.00092 -3.06833 D74 0.01039 -0.00002 -0.00093 0.00036 -0.00056 0.00982 D75 0.00600 -0.00000 0.00296 -0.00339 -0.00043 0.00556 D76 3.13288 -0.00000 0.00196 -0.00215 -0.00020 3.13268 D77 -3.11899 0.00000 0.00026 -0.00002 0.00024 -3.11875 D78 0.00789 0.00001 -0.00074 0.00122 0.00048 0.00837 D79 -2.97694 -0.00000 -0.00057 -0.00000 -0.00057 -2.97751 D80 0.16202 -0.00001 -0.00048 -0.00026 -0.00074 0.16128 D81 0.18015 -0.00001 0.00048 -0.00130 -0.00082 0.17934 D82 -2.96407 -0.00001 0.00057 -0.00156 -0.00099 -2.96506 D83 -3.13960 -0.00000 0.00004 -0.00024 -0.00020 -3.13980 D84 0.01512 -0.00001 0.00005 -0.00031 -0.00026 0.01486 D85 0.00464 -0.00000 -0.00005 0.00002 -0.00003 0.00461 D86 -3.12383 -0.00000 -0.00004 -0.00005 -0.00009 -3.12392 D87 3.13966 0.00000 -0.00007 0.00028 0.00021 3.13986 D88 0.00049 0.00001 -0.00008 0.00031 0.00023 0.00072 D89 -0.00452 0.00000 0.00002 0.00003 0.00004 -0.00447 D90 3.13951 0.00000 0.00001 0.00006 0.00007 3.13957 D91 -0.00154 -0.00000 0.00004 -0.00009 -0.00005 -0.00159 D92 -3.13889 0.00000 0.00002 -0.00002 0.00000 -3.13889 D93 3.12720 0.00000 0.00003 -0.00002 0.00001 3.12721 D94 -0.01015 0.00000 0.00001 0.00005 0.00006 -0.01009 D95 -0.00173 0.00000 0.00001 0.00012 0.00012 -0.00161 D96 3.14159 0.00001 0.00000 0.00024 0.00024 -3.14135 D97 3.13564 0.00000 0.00002 0.00004 0.00007 3.13571 D98 -0.00423 0.00001 0.00002 0.00017 0.00019 -0.00404 D99 0.00185 -0.00000 -0.00004 -0.00007 -0.00011 0.00174 D100 3.14149 -0.00000 -0.00001 -0.00002 -0.00003 3.14146 D101 -3.14147 -0.00001 -0.00003 -0.00020 -0.00023 3.14149 D102 -0.00183 -0.00000 -0.00001 -0.00014 -0.00015 -0.00198 D103 0.00130 0.00000 0.00003 0.00000 0.00003 0.00132 D104 3.14043 0.00000 0.00003 -0.00003 0.00000 3.14043 D105 -3.13833 -0.00000 0.00000 -0.00005 -0.00005 -3.13839 D106 0.00080 -0.00000 0.00001 -0.00008 -0.00008 0.00072 Item Value Threshold Converged? Maximum Force 0.000201 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.037108 0.000006 NO RMS Displacement 0.006126 0.000004 NO Predicted change in Energy=-2.261856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174105 5.333302 7.761770 2 9 0 -0.077895 7.416336 1.251085 3 9 0 2.968541 10.131297 4.860490 4 8 0 2.666742 5.903753 5.074768 5 1 0 1.717670 5.729631 5.009568 6 7 0 4.852231 6.193858 1.566870 7 7 0 4.827048 8.206265 2.601991 8 7 0 4.673329 7.206675 3.498427 9 7 0 1.857448 7.716280 8.777831 10 7 0 -0.049296 9.151683 15.992038 11 6 0 4.933252 7.546831 1.463101 12 6 0 4.679776 6.019112 2.864308 13 6 0 4.383929 7.490335 4.878998 14 6 0 2.874130 7.296028 5.168699 15 6 0 2.041438 8.086189 4.111307 16 6 0 1.296365 7.385580 3.159409 17 6 0 0.635192 8.101670 2.170496 18 6 0 0.648870 9.499186 2.137729 19 6 0 1.420071 10.185726 3.061081 20 6 0 2.112837 9.475722 4.005551 21 6 0 2.513253 7.828197 6.497853 22 6 0 2.170029 7.105440 7.623629 23 6 0 1.764630 5.492879 9.387675 24 6 0 1.638737 6.841297 9.764890 25 6 0 1.281169 7.314671 11.108957 26 6 0 1.236248 6.441941 12.205207 27 6 0 0.894069 6.910330 13.464827 28 6 0 0.593058 8.268124 13.640680 29 6 0 0.638584 9.150975 12.551623 30 6 0 0.981549 8.672205 11.297391 31 6 0 0.240064 8.755293 14.937742 32 1 0 5.082898 8.061326 0.523662 33 1 0 4.557066 5.081763 3.385713 34 1 0 1.263915 6.302833 3.132081 35 1 0 0.014944 10.002728 1.406918 36 1 0 2.519526 8.905973 6.620422 37 1 0 1.616160 4.615874 10.004355 38 1 0 1.479557 5.391104 12.088554 39 1 0 0.862366 6.233715 14.312221 40 1 0 0.404281 10.200670 12.694893 41 1 0 1.019311 9.344383 10.447009 42 1 0 4.680910 8.517884 5.076076 43 1 0 4.946896 6.810939 5.523108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197191 0.000000 3 F 5.662977 5.447898 0.000000 4 O 2.790714 4.943834 4.243716 0.000000 5 H 2.817805 4.493910 4.578380 0.967113 0.000000 6 N 6.803653 5.089236 5.468057 4.143172 4.679011 7 N 6.474206 5.148534 3.501517 4.010375 4.647405 8 N 5.285048 5.260098 3.648963 2.865109 3.633335 9 N 2.609834 7.777366 4.734173 4.201533 4.262173 10 N 9.341352 14.842775 11.574902 11.709513 11.638181 11 C 7.223976 5.017328 4.699128 4.569564 5.120509 12 C 5.543812 5.214419 4.880895 2.991947 3.668789 13 C 4.224510 5.751095 2.996389 2.346124 3.197822 14 C 3.326612 4.906794 2.853534 1.410766 1.953541 15 C 4.574043 3.622312 2.367121 2.466229 2.542649 16 C 5.115075 2.351859 3.637143 2.782507 2.518482 17 C 6.426077 1.350367 4.098777 4.170471 3.854693 18 C 7.163154 2.377518 3.632336 5.062128 4.857915 19 C 6.797872 3.631736 2.374572 4.893303 4.872571 20 C 5.592189 4.077679 1.375837 3.769482 3.898385 21 C 2.817269 5.866196 2.862257 2.398377 2.692940 22 C 1.777518 6.764550 4.174730 2.861375 2.988443 23 C 1.684252 8.561466 6.592399 4.425358 4.384756 24 C 2.563817 8.704158 6.053562 4.892139 4.884170 25 C 3.990842 9.951635 7.058608 6.349956 6.317075 26 C 4.674696 11.075613 8.399824 7.292401 7.246818 27 C 6.053954 12.262799 9.418740 8.634156 8.576933 28 C 6.758289 12.436953 9.284722 9.124980 9.066686 29 C 6.314677 11.455326 8.095879 8.400073 8.351804 30 C 5.007102 10.179779 6.892806 7.016069 6.981213 31 C 8.181999 13.755671 10.530383 10.549801 10.483635 32 H 8.263981 5.251565 5.250082 5.586188 6.073294 33 H 4.989153 5.611571 5.495105 2.664939 3.334487 34 H 4.816893 2.564857 4.533242 2.429243 2.014798 35 H 8.176164 2.592745 4.546144 6.106288 5.842749 36 H 3.766426 6.147796 2.190980 3.379947 3.650613 37 H 2.419751 9.345167 7.662126 5.202228 5.118463 38 H 4.382556 11.134539 8.771056 7.131999 7.091075 39 H 6.740906 13.148231 10.438503 9.417812 9.355480 40 H 7.152570 11.787526 8.243671 9.035958 8.987737 41 H 4.963147 9.459717 5.968913 6.588849 6.566575 42 H 4.861952 6.204046 2.362581 3.300083 4.069344 43 H 3.857899 6.623082 3.921445 2.494614 3.443958 6 7 8 9 10 6 N 0.000000 7 N 2.263159 0.000000 8 N 2.188314 1.351446 0.000000 9 N 7.955152 6.870197 6.005080 0.000000 10 N 15.519638 14.281664 13.497280 7.598740 0.000000 11 C 1.359364 1.320303 2.079860 7.936910 15.443165 12 C 1.320463 2.207744 1.346274 6.768727 14.300854 13 C 3.587527 2.427688 1.438816 4.651350 12.079455 14 C 4.254508 3.351180 2.456605 3.773074 11.363738 15 C 4.237408 3.170500 2.841833 4.684777 12.110253 16 C 4.074380 3.667419 3.398651 5.656044 13.023298 17 C 4.667712 4.215304 4.344073 6.730476 13.878260 18 C 5.377669 4.398222 4.827357 6.980714 13.876242 19 C 5.472422 3.966928 4.432798 6.242651 13.055189 20 C 4.921594 3.308844 3.458594 5.092692 12.184239 21 C 5.697059 4.546903 3.748169 2.375059 9.922592 22 C 6.686518 5.786918 4.826391 1.342764 8.896223 23 C 8.437396 7.923786 6.788290 2.307387 7.764971 24 C 8.829114 7.958366 6.972145 1.337055 6.853081 25 C 10.249884 9.259410 8.332981 2.434653 5.384165 26 C 11.238820 10.403290 9.391824 3.709007 4.830675 27 C 12.559529 11.625359 10.663009 4.852380 3.507192 28 C 12.969966 11.822993 10.983651 5.054752 2.592716 29 C 12.131124 10.836554 10.100487 4.217285 3.508509 30 C 10.761386 9.519188 8.752191 2.833580 4.830347 31 C 14.374048 13.172419 12.365677 6.452905 1.162925 32 H 2.151494 2.099027 3.122082 8.868702 16.333981 33 H 2.152224 3.232588 2.131073 6.580543 14.025058 34 H 3.916347 4.074305 3.546159 5.850180 13.237030 35 H 6.158931 5.273692 5.821759 7.934294 14.610069 36 H 6.191565 4.686368 4.156121 2.551103 9.720411 37 H 9.173513 8.831517 7.641049 3.342917 7.694131 38 H 11.078140 10.446326 9.342739 4.063267 5.631743 39 H 13.355321 12.519551 11.506878 5.815296 3.488187 40 H 12.636127 11.198447 10.571839 4.860789 3.489594 41 H 10.172215 8.794230 8.136610 2.477771 5.650346 42 H 4.212478 2.497911 2.051415 4.724139 11.913638 43 H 4.005192 3.239479 2.081052 4.577942 11.833830 11 12 13 14 15 11 C 0.000000 12 C 2.088434 0.000000 13 C 3.460245 2.512170 0.000000 14 C 4.246686 3.193915 1.549573 0.000000 15 C 3.958091 3.576120 2.536070 1.560707 0.000000 16 C 4.016268 3.660846 3.535676 2.556287 1.397174 17 C 4.391079 4.601857 4.665055 3.827679 2.396772 18 C 4.756337 5.374666 5.049822 4.358034 2.798360 19 C 4.675440 5.293871 4.399364 3.860919 2.428400 20 C 4.259039 4.454186 3.140466 2.585255 1.395380 21 C 5.593236 4.601006 2.496852 1.476512 2.446379 22 C 6.766264 5.489087 3.547182 2.561008 3.648947 23 C 8.778255 7.164449 5.583792 4.720392 5.885741 24 C 8.959425 7.585640 5.641744 4.780999 5.803010 25 C 10.316692 9.011284 6.962066 6.150166 7.080986 26 C 11.414090 9.964389 8.042410 7.274927 8.298379 27 C 12.679178 11.291450 9.286118 8.537865 9.496707 28 C 12.948010 11.742637 9.578243 8.827385 9.640532 29 C 11.998865 10.953715 8.697960 7.933856 8.622106 30 C 10.658127 9.582936 7.359944 6.560228 7.287427 31 C 14.319648 13.151636 10.952172 10.222620 10.995651 32 H 1.081501 3.132374 4.447868 5.200067 4.703433 33 H 3.148732 1.079604 2.839207 3.303678 3.985153 34 H 4.218656 3.438067 3.767806 2.779755 2.178022 35 H 5.497667 6.305065 6.120088 5.445380 3.885038 36 H 5.854170 5.206635 2.917634 2.196627 2.682588 37 H 9.620115 7.895257 6.495564 5.670034 6.852150 38 H 11.378727 9.783789 8.051078 7.311496 8.438938 39 H 13.542388 12.069523 10.147227 9.422298 10.434584 40 H 12.397887 11.506767 9.179964 8.436866 8.990511 41 H 9.962967 9.052833 6.764680 5.957908 6.539795 42 H 3.749694 3.337031 1.087609 2.183109 2.843228 43 H 4.126182 2.787034 1.092424 2.158073 3.472913 16 17 18 19 20 16 C 0.000000 17 C 1.388483 0.000000 18 C 2.435244 1.397968 0.000000 19 C 2.804601 2.398430 1.385159 0.000000 20 C 2.398182 2.727432 2.373291 1.369691 0.000000 21 C 3.580772 4.725243 5.027803 4.308641 3.014339 22 C 4.557524 5.751944 6.175682 5.555848 4.325736 23 C 6.526323 7.756875 8.358059 7.884626 6.704592 24 C 6.636704 7.763405 8.137432 7.494937 6.350980 25 C 7.949878 8.996263 9.254990 8.545792 7.471291 26 C 9.095082 10.188788 10.537830 9.882548 8.786728 27 C 10.324211 11.359939 11.621766 10.919837 9.876463 28 C 10.541848 11.471470 11.568773 10.783741 9.828719 29 C 9.579299 10.434024 10.419719 9.578718 8.678377 30 C 8.245075 9.151267 9.202933 8.385693 7.422693 31 C 11.904663 12.790071 12.828127 12.020551 11.114814 32 H 4.662792 4.742971 4.932875 4.936382 4.790128 33 H 3.998870 5.096831 6.028689 5.999713 5.066097 34 H 1.083577 2.134421 3.403482 3.886680 3.398653 35 H 3.400402 2.140510 1.090643 2.178101 3.381092 36 H 3.973201 4.898925 4.893444 3.938970 2.706947 37 H 7.390996 8.630320 9.309468 8.903413 7.736308 38 H 9.151018 10.316395 10.797468 10.221899 9.078551 39 H 11.220533 12.286674 12.606631 11.938073 10.876660 40 H 9.982284 10.734154 10.583271 9.687229 8.885346 41 H 7.551343 8.378100 8.318974 7.444488 6.534938 42 H 4.051033 4.998346 5.084701 4.180307 2.942529 43 H 4.386760 5.612200 6.095940 5.467107 4.175636 21 22 23 24 25 21 C 0.000000 22 C 1.381142 0.000000 23 C 3.790148 2.424162 0.000000 24 C 3.523107 2.221945 1.405834 0.000000 25 C 4.800419 3.602966 2.552542 1.469168 0.000000 26 C 6.010519 4.722609 3.019667 2.505320 1.401941 27 C 7.211308 5.982118 4.403431 3.774762 2.421458 28 C 7.409498 6.328000 5.211776 4.260403 2.791450 29 C 6.473968 5.551096 4.965905 3.755103 2.422027 30 C 5.108232 4.166985 3.790559 2.476424 1.402917 31 C 8.789688 7.742288 6.615957 5.690173 4.221242 32 H 6.507563 7.733566 9.807066 9.937354 11.272049 33 H 4.626607 5.268126 6.632516 7.232324 8.681353 34 H 3.900769 4.651798 6.327654 6.665177 8.040812 35 H 6.073528 7.189309 9.332343 9.082238 10.146848 36 H 1.084742 2.090572 4.458337 3.863464 4.920641 37 H 4.839354 3.488920 1.082347 2.238383 2.935280 38 H 6.185782 4.832314 2.717788 2.743686 2.167736 39 H 8.144456 6.870747 5.061034 4.652970 3.406577 40 H 6.962737 6.198068 5.911982 4.625385 3.407802 41 H 4.486258 3.782657 4.063468 2.667286 2.150925 42 H 2.682509 3.845718 6.020401 5.835301 7.028628 43 H 2.812039 3.494268 5.176774 5.379364 6.700225 26 27 28 29 30 26 C 0.000000 27 C 1.386765 0.000000 28 C 2.410233 1.401834 0.000000 29 C 2.795724 2.433044 1.402691 0.000000 30 C 2.421379 2.794572 2.409401 1.385621 0.000000 31 C 3.716279 2.449712 1.429793 2.451315 3.716027 32 H 12.404741 13.650817 13.865698 12.868998 11.544152 33 H 9.521627 10.878867 11.446861 10.766936 9.395225 34 H 9.074234 10.357194 10.711819 9.860564 8.506817 35 H 11.435638 12.479140 12.369640 11.194591 10.026269 36 H 6.237633 7.312357 7.307677 6.227127 4.928900 37 H 2.884892 4.214357 5.254382 5.292577 4.304473 38 H 1.084927 2.131894 3.387067 3.880502 3.411682 39 H 2.150037 1.084846 2.159240 3.414702 3.879387 40 H 3.880722 3.414532 2.159834 1.085027 2.149990 41 H 3.400367 3.879114 3.396993 2.147501 1.084620 42 H 8.185337 9.343208 9.493438 8.522031 7.239740 43 H 7.652157 8.916624 9.326000 8.569560 7.247802 31 32 33 34 35 31 C 0.000000 32 H 15.221705 0.000000 33 H 12.867817 4.164808 0.000000 34 H 12.101093 4.947805 3.521390 0.000000 35 H 13.590068 5.498485 6.983008 4.269115 0.000000 36 H 8.625338 6.667442 5.407356 4.530058 5.886971 37 H 6.585343 10.666440 7.257576 7.085059 10.271222 38 H 4.579518 12.404067 9.236136 9.005341 11.726445 39 H 2.671496 14.535385 11.591652 11.187563 13.471096 40 H 2.673284 13.213823 11.406563 10.362407 11.296422 41 H 4.595752 10.799619 8.974828 7.925846 9.119507 42 H 10.818037 4.592876 3.831396 4.512363 6.118719 43 H 10.703743 5.155232 2.776774 4.420354 7.173192 36 37 38 39 40 36 H 0.000000 37 H 5.538232 0.000000 38 H 6.583032 2.227898 0.000000 39 H 8.309688 4.662974 2.456749 0.000000 40 H 6.561227 6.316454 4.965460 4.308402 0.000000 41 H 4.133474 4.786541 4.305220 4.963946 2.482836 42 H 2.684623 6.993304 8.318670 10.252077 8.897624 43 H 3.389011 5.999474 7.559330 9.709021 9.141124 41 42 43 41 H 0.000000 42 H 6.552658 0.000000 43 H 6.788893 1.784446 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398787 0.0578337 0.0549778 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4157985836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.3710071978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000930 -0.001408 0.001002 Rot= 1.000000 0.000038 0.000009 -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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2866 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2887 1246. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105483 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021328 0.000036644 0.000052675 2 9 -0.000008100 -0.000038221 -0.000050433 3 9 -0.000031669 0.000018714 -0.000041884 4 8 -0.000036425 0.000007360 -0.000038464 5 1 0.000023243 0.000017561 0.000012050 6 7 -0.000038057 0.000106603 -0.000058038 7 7 0.000026528 -0.000200540 -0.000108611 8 7 0.000091585 -0.000082885 0.000104645 9 7 0.000038767 0.000029903 0.000020884 10 7 0.000077811 0.000010151 0.000039882 11 6 0.000058494 0.000140160 -0.000213799 12 6 -0.000024792 0.000024824 0.000196850 13 6 -0.000013605 0.000012012 0.000016386 14 6 -0.000176472 0.000055136 0.000078700 15 6 0.000036618 -0.000065425 -0.000010624 16 6 0.000057462 0.000032426 0.000012543 17 6 -0.000029081 0.000074111 0.000018787 18 6 0.000001240 -0.000074547 0.000009562 19 6 -0.000013368 0.000080420 0.000032609 20 6 0.000030793 -0.000006839 0.000017413 21 6 0.000006553 -0.000078893 0.000003155 22 6 0.000004512 -0.000043816 -0.000054824 23 6 -0.000015384 -0.000013368 -0.000100031 24 6 -0.000009455 0.000012714 0.000083097 25 6 -0.000005302 0.000027268 -0.000006048 26 6 0.000006303 -0.000019460 -0.000053757 27 6 -0.000006553 0.000035129 0.000049800 28 6 0.000080222 -0.000027911 -0.000002520 29 6 -0.000008734 0.000032247 0.000043210 30 6 0.000022698 -0.000066576 -0.000038820 31 6 -0.000157101 -0.000009002 -0.000050220 32 1 0.000005995 0.000004402 -0.000030589 33 1 0.000001726 0.000004333 0.000035575 34 1 -0.000013207 -0.000010406 0.000048106 35 1 -0.000001485 -0.000003964 -0.000011692 36 1 -0.000025515 -0.000014249 0.000007741 37 1 -0.000000343 -0.000012369 -0.000005393 38 1 -0.000007348 0.000002931 0.000002016 39 1 0.000002995 0.000002588 -0.000006614 40 1 0.000005849 -0.000010085 -0.000001789 41 1 -0.000003827 0.000005998 -0.000001543 42 1 0.000032993 -0.000002787 -0.000014664 43 1 -0.000007888 0.000007706 0.000014670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213799 RMS 0.000055077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206201 RMS 0.000046582 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -4.71D-07 DEPred=-2.26D-06 R= 2.08D-01 Trust test= 2.08D-01 RLast= 2.06D-02 DXMaxT set to 3.81D-01 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00372 0.00672 0.01051 0.01161 0.01223 Eigenvalues --- 0.01325 0.01453 0.01569 0.01688 0.01784 Eigenvalues --- 0.01792 0.01833 0.01984 0.02020 0.02052 Eigenvalues --- 0.02063 0.02083 0.02122 0.02132 0.02144 Eigenvalues --- 0.02148 0.02166 0.02167 0.02182 0.02197 Eigenvalues --- 0.02200 0.02205 0.02238 0.02284 0.02322 Eigenvalues --- 0.02339 0.02461 0.02493 0.02521 0.02880 Eigenvalues --- 0.03248 0.05436 0.05500 0.06415 0.07163 Eigenvalues --- 0.07867 0.08447 0.09211 0.11603 0.12757 Eigenvalues --- 0.15769 0.15951 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16020 0.16070 Eigenvalues --- 0.16219 0.17322 0.19542 0.22038 0.22322 Eigenvalues --- 0.22688 0.22951 0.23299 0.23450 0.23571 Eigenvalues --- 0.23707 0.24021 0.24816 0.24871 0.24955 Eigenvalues --- 0.24992 0.25049 0.25476 0.25596 0.25894 Eigenvalues --- 0.27009 0.28389 0.29304 0.32754 0.34361 Eigenvalues --- 0.34428 0.34875 0.34908 0.35087 0.35240 Eigenvalues --- 0.35300 0.35312 0.35375 0.35517 0.35644 Eigenvalues --- 0.35731 0.35800 0.35951 0.37062 0.37308 Eigenvalues --- 0.40590 0.40909 0.41292 0.41559 0.42314 Eigenvalues --- 0.43239 0.43597 0.44304 0.45327 0.45477 Eigenvalues --- 0.46199 0.46522 0.46693 0.46730 0.48188 Eigenvalues --- 0.48483 0.49599 0.51274 0.51330 0.52260 Eigenvalues --- 0.53188 0.53847 0.54221 0.55800 0.56579 Eigenvalues --- 0.60156 0.68160 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.55200519D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59312 0.55685 -0.15228 -0.01419 0.01696 RFO-DIIS coefs: -0.00047 Iteration 1 RMS(Cart)= 0.00352438 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35902 -0.00004 -0.00006 -0.00001 -0.00006 3.35896 R2 3.18277 -0.00007 0.00008 -0.00026 -0.00017 3.18260 R3 2.55182 0.00006 -0.00003 0.00012 0.00009 2.55192 R4 2.59995 -0.00004 -0.00010 0.00016 0.00006 2.60001 R5 1.82758 -0.00003 0.00004 -0.00009 -0.00006 1.82752 R6 2.66596 -0.00002 -0.00011 0.00012 0.00001 2.66597 R7 2.56883 -0.00001 -0.00000 0.00001 0.00000 2.56883 R8 2.49531 0.00021 -0.00006 0.00022 0.00015 2.49547 R9 2.55386 0.00012 -0.00005 0.00013 0.00008 2.55394 R10 2.49501 0.00001 -0.00001 0.00002 0.00001 2.49502 R11 2.54409 -0.00012 0.00003 -0.00013 -0.00010 2.54399 R12 2.71897 0.00010 -0.00002 0.00013 0.00011 2.71908 R13 2.53746 0.00003 -0.00006 0.00014 0.00009 2.53754 R14 2.52667 0.00003 0.00002 -0.00000 0.00001 2.52668 R15 2.19761 0.00002 -0.00001 0.00002 0.00001 2.19762 R16 2.04374 0.00003 -0.00001 0.00004 0.00003 2.04377 R17 2.04016 0.00001 0.00002 -0.00002 -0.00000 2.04015 R18 2.92827 0.00014 0.00002 0.00020 0.00021 2.92848 R19 2.05528 0.00000 0.00000 -0.00000 -0.00000 2.05528 R20 2.06438 -0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94931 -0.00003 0.00034 -0.00056 -0.00022 2.94909 R22 2.79020 -0.00006 0.00000 -0.00007 -0.00007 2.79013 R23 2.64028 -0.00006 0.00003 -0.00009 -0.00006 2.64022 R24 2.63689 0.00005 0.00009 -0.00010 -0.00001 2.63688 R25 2.62385 0.00001 -0.00002 0.00003 0.00001 2.62386 R26 2.04766 0.00001 0.00000 0.00000 0.00000 2.04767 R27 2.64178 -0.00004 -0.00000 -0.00006 -0.00007 2.64171 R28 2.61757 0.00005 -0.00008 0.00022 0.00014 2.61771 R29 2.06102 0.00001 0.00000 0.00000 0.00001 2.06102 R30 2.58834 0.00003 0.00002 0.00004 0.00006 2.58840 R31 2.60998 -0.00004 0.00005 -0.00010 -0.00006 2.60992 R32 2.04986 -0.00001 -0.00002 0.00002 -0.00000 2.04986 R33 2.65664 0.00003 -0.00006 0.00015 0.00009 2.65673 R34 2.04534 0.00001 -0.00001 0.00002 0.00001 2.04535 R35 2.77632 -0.00003 -0.00001 -0.00002 -0.00003 2.77630 R36 2.64928 -0.00001 -0.00000 -0.00000 -0.00001 2.64928 R37 2.65113 -0.00004 0.00001 -0.00006 -0.00005 2.65108 R38 2.62061 0.00004 -0.00002 0.00008 0.00006 2.62067 R39 2.05021 -0.00001 0.00002 -0.00004 -0.00002 2.05019 R40 2.64908 -0.00002 0.00001 -0.00004 -0.00003 2.64905 R41 2.05006 -0.00001 0.00001 -0.00003 -0.00002 2.05004 R42 2.65070 -0.00001 -0.00001 0.00001 0.00000 2.65070 R43 2.70192 0.00001 0.00002 -0.00001 0.00000 2.70192 R44 2.61844 0.00004 -0.00000 0.00005 0.00004 2.61849 R45 2.05040 -0.00001 0.00001 -0.00003 -0.00002 2.05038 R46 2.04963 0.00001 0.00000 0.00000 0.00000 2.04964 A1 1.55080 0.00001 0.00000 0.00003 0.00004 1.55084 A2 1.90332 -0.00002 0.00002 -0.00007 -0.00005 1.90327 A3 1.78698 0.00010 -0.00011 0.00027 0.00016 1.78714 A4 1.78432 0.00019 -0.00018 0.00049 0.00031 1.78463 A5 1.91715 -0.00010 0.00011 -0.00028 -0.00017 1.91698 A6 2.11008 0.00018 0.00002 0.00026 0.00028 2.11036 A7 2.24826 -0.00009 -0.00012 0.00001 -0.00012 2.24814 A8 1.95513 -0.00002 -0.00001 0.00002 0.00001 1.95514 A9 2.01138 -0.00019 0.00018 -0.00049 -0.00031 2.01107 A10 2.15082 0.00008 -0.00008 0.00019 0.00012 2.15094 A11 2.12095 0.00011 -0.00010 0.00029 0.00019 2.12114 A12 1.92484 -0.00001 -0.00000 0.00002 0.00002 1.92486 A13 2.21966 0.00004 -0.00005 0.00015 0.00010 2.21976 A14 2.13868 -0.00003 0.00006 -0.00017 -0.00012 2.13857 A15 1.92905 0.00011 0.00006 0.00016 0.00021 1.92926 A16 1.88095 -0.00002 0.00028 -0.00026 0.00001 1.88096 A17 1.91716 -0.00005 -0.00037 0.00025 -0.00011 1.91705 A18 1.92905 0.00003 0.00023 -0.00004 0.00018 1.92924 A19 1.89009 -0.00007 -0.00020 -0.00000 -0.00020 1.88988 A20 1.91773 0.00001 0.00001 -0.00010 -0.00009 1.91764 A21 1.82816 -0.00001 -0.00023 0.00018 -0.00005 1.82811 A22 1.95639 -0.00005 -0.00019 0.00009 -0.00010 1.95629 A23 1.96027 -0.00003 0.00008 -0.00039 -0.00031 1.95996 A24 1.90677 0.00005 0.00033 -0.00021 0.00012 1.90689 A25 1.94039 -0.00002 0.00025 -0.00036 -0.00012 1.94028 A26 1.87236 0.00006 -0.00021 0.00066 0.00045 1.87281 A27 2.08545 -0.00014 -0.00025 0.00014 -0.00011 2.08534 A28 2.12729 0.00015 0.00025 -0.00006 0.00019 2.12748 A29 2.06576 -0.00001 0.00002 -0.00007 -0.00005 2.06570 A30 2.07209 0.00004 0.00001 0.00005 0.00005 2.07215 A31 2.13438 -0.00005 -0.00001 -0.00009 -0.00010 2.13428 A32 2.07501 0.00001 -0.00001 0.00007 0.00007 2.07507 A33 2.06535 -0.00000 0.00002 -0.00003 -0.00001 2.06534 A34 2.09043 0.00002 -0.00005 0.00012 0.00008 2.09051 A35 2.12657 -0.00002 0.00003 -0.00009 -0.00006 2.12651 A36 2.07751 0.00002 -0.00006 0.00020 0.00014 2.07765 A37 2.06186 -0.00002 0.00006 -0.00018 -0.00012 2.06174 A38 2.14296 -0.00000 -0.00000 -0.00001 -0.00002 2.14294 A39 2.07640 -0.00002 0.00014 -0.00037 -0.00022 2.07617 A40 2.04792 0.00006 0.00022 -0.00025 -0.00004 2.04788 A41 2.08985 -0.00005 -0.00011 0.00003 -0.00008 2.08976 A42 2.14430 -0.00001 -0.00012 0.00026 0.00014 2.14444 A43 2.22167 -0.00011 0.00008 -0.00033 -0.00025 2.22142 A44 2.04700 0.00007 -0.00001 0.00015 0.00014 2.04715 A45 2.01449 0.00004 -0.00006 0.00017 0.00011 2.01460 A46 1.96846 0.00001 0.00002 -0.00004 -0.00002 1.96844 A47 2.19506 -0.00006 0.00001 -0.00009 -0.00009 2.19497 A48 2.11816 0.00005 -0.00003 0.00014 0.00011 2.11827 A49 1.95161 0.00002 -0.00005 0.00010 0.00006 1.95166 A50 2.10204 -0.00002 0.00000 -0.00004 -0.00004 2.10199 A51 2.22942 0.00000 0.00005 -0.00005 -0.00001 2.22941 A52 1.99869 -0.00002 0.00003 -0.00011 -0.00008 1.99861 A53 2.09940 -0.00000 -0.00006 0.00011 0.00005 2.09945 A54 2.18501 0.00003 0.00002 0.00001 0.00003 2.18504 A55 2.12068 0.00001 -0.00000 0.00002 0.00002 2.12070 A56 2.07904 -0.00001 0.00001 -0.00004 -0.00003 2.07900 A57 2.08347 0.00001 -0.00000 0.00001 0.00001 2.08348 A58 2.10355 -0.00001 -0.00000 -0.00001 -0.00001 2.10354 A59 2.10795 0.00001 -0.00002 0.00005 0.00003 2.10798 A60 2.07161 -0.00000 0.00002 -0.00004 -0.00002 2.07160 A61 2.08756 -0.00000 0.00001 -0.00002 -0.00001 2.08755 A62 2.10140 -0.00000 0.00000 -0.00001 -0.00000 2.10140 A63 2.09421 0.00000 -0.00001 0.00003 0.00002 2.09423 A64 2.10048 0.00000 -0.00001 0.00003 0.00002 2.10050 A65 2.09074 0.00001 0.00002 -0.00003 -0.00001 2.09074 A66 2.09196 -0.00001 -0.00001 -0.00000 -0.00001 2.09195 A67 2.08673 -0.00001 0.00001 -0.00003 -0.00002 2.08671 A68 2.09367 0.00000 -0.00001 0.00003 0.00002 2.09369 A69 2.10278 0.00000 0.00000 -0.00000 0.00000 2.10279 A70 2.10458 0.00001 -0.00000 0.00002 0.00001 2.10459 A71 2.07938 0.00000 -0.00000 0.00002 0.00002 2.07940 A72 2.09922 -0.00001 0.00001 -0.00003 -0.00003 2.09919 A73 3.14214 -0.00003 -0.00040 0.00011 -0.00029 3.14184 A74 3.13917 0.00015 0.00202 0.00072 0.00274 3.14191 D1 -0.00868 0.00003 0.00014 0.00060 0.00074 -0.00793 D2 3.07417 0.00003 0.00006 0.00077 0.00083 3.07500 D3 0.00175 -0.00003 -0.00012 -0.00060 -0.00072 0.00103 D4 3.12749 -0.00001 -0.00003 -0.00019 -0.00022 3.12727 D5 -2.88021 -0.00003 -0.00045 0.00036 -0.00009 -2.88031 D6 -0.81471 -0.00000 -0.00029 0.00026 -0.00003 -0.81475 D7 1.29488 0.00001 -0.00065 0.00090 0.00025 1.29513 D8 0.00362 -0.00002 -0.00069 0.00069 -0.00000 0.00362 D9 3.13579 -0.00001 -0.00003 -0.00004 -0.00006 3.13573 D10 -0.01093 0.00002 0.00049 -0.00038 0.00011 -0.01082 D11 3.13022 0.00001 0.00015 -0.00014 0.00001 3.13023 D12 -0.01159 0.00000 -0.00023 0.00040 0.00017 -0.01142 D13 -3.03143 0.00002 -0.00025 0.00051 0.00026 -3.03118 D14 0.00492 0.00001 0.00058 -0.00068 -0.00011 0.00481 D15 -3.12743 -0.00000 -0.00007 0.00003 -0.00004 -3.12747 D16 0.01494 -0.00002 -0.00018 -0.00001 -0.00019 0.01475 D17 -3.12623 -0.00001 0.00015 -0.00024 -0.00009 -3.12633 D18 3.02238 -0.00001 -0.00014 -0.00011 -0.00025 3.02213 D19 -0.11880 0.00000 0.00019 -0.00034 -0.00015 -0.11895 D20 1.75542 0.00006 0.00070 -0.00012 0.00058 1.75600 D21 -0.35426 -0.00003 0.00021 0.00001 0.00022 -0.35403 D22 -2.44320 0.00001 0.00025 0.00014 0.00039 -2.44281 D23 -1.23902 0.00007 0.00065 0.00004 0.00068 -1.23834 D24 2.93449 -0.00002 0.00016 0.00016 0.00032 2.93481 D25 0.84555 0.00002 0.00020 0.00029 0.00049 0.84604 D26 0.01342 -0.00002 -0.00013 -0.00042 -0.00055 0.01287 D27 -3.07235 -0.00002 -0.00005 -0.00057 -0.00062 -3.07297 D28 -0.01229 0.00001 0.00003 -0.00005 -0.00001 -0.01230 D29 -3.14018 0.00001 0.00014 0.00003 0.00017 -3.14002 D30 1.21187 -0.00006 -0.00365 0.00010 -0.00355 1.20832 D31 -0.88699 -0.00002 -0.00347 0.00000 -0.00347 -0.89046 D32 -2.95011 -0.00011 -0.00356 -0.00047 -0.00402 -2.95413 D33 -2.99052 0.00000 -0.00313 -0.00016 -0.00329 -2.99380 D34 1.19381 0.00004 -0.00294 -0.00025 -0.00320 1.19061 D35 -0.86931 -0.00005 -0.00304 -0.00072 -0.00376 -0.87307 D36 -0.88898 -0.00002 -0.00311 -0.00030 -0.00341 -0.89239 D37 -2.98784 0.00002 -0.00292 -0.00040 -0.00333 -2.99116 D38 1.23223 -0.00007 -0.00302 -0.00087 -0.00388 1.22835 D39 -0.08321 -0.00000 -0.00062 0.00093 0.00031 -0.08290 D40 -3.11912 -0.00001 -0.00090 0.00086 -0.00004 -3.11916 D41 1.93510 -0.00001 -0.00081 0.00107 0.00026 1.93536 D42 -1.10081 -0.00002 -0.00109 0.00100 -0.00009 -1.10090 D43 -2.24287 0.00003 -0.00046 0.00091 0.00045 -2.24242 D44 1.00440 0.00002 -0.00073 0.00084 0.00010 1.00451 D45 0.14007 0.00001 -0.00042 0.00075 0.00032 0.14040 D46 -3.00812 0.00000 -0.00020 0.00037 0.00017 -3.00795 D47 -1.90205 0.00005 -0.00035 0.00101 0.00067 -1.90139 D48 1.23294 0.00005 -0.00012 0.00064 0.00052 1.23346 D49 2.29736 -0.00004 -0.00075 0.00106 0.00031 2.29766 D50 -0.85084 -0.00004 -0.00053 0.00069 0.00016 -0.85068 D51 -3.06561 -0.00002 -0.00005 -0.00026 -0.00031 -3.06592 D52 0.01243 -0.00000 -0.00021 0.00036 0.00015 0.01258 D53 -0.02597 0.00000 0.00023 -0.00019 0.00004 -0.02594 D54 3.05207 0.00002 0.00007 0.00042 0.00049 3.05256 D55 0.01819 0.00000 0.00050 -0.00036 0.00014 0.01832 D56 3.10869 0.00001 -0.00002 0.00051 0.00049 3.10919 D57 -3.01888 -0.00000 0.00024 -0.00044 -0.00020 -3.01908 D58 0.07163 0.00001 -0.00028 0.00043 0.00015 0.07179 D59 3.13668 -0.00002 -0.00007 -0.00006 -0.00012 3.13655 D60 -0.04887 -0.00001 -0.00010 0.00002 -0.00008 -0.04895 D61 0.05644 -0.00003 0.00008 -0.00064 -0.00056 0.05588 D62 -3.12910 -0.00002 0.00005 -0.00056 -0.00052 -3.12962 D63 -3.10528 0.00001 -0.00003 0.00003 -0.00000 -3.10528 D64 0.07967 0.00000 0.00015 -0.00024 -0.00009 0.07958 D65 0.08088 -0.00000 0.00000 -0.00005 -0.00004 0.08083 D66 -3.01735 -0.00000 0.00019 -0.00032 -0.00013 -3.01749 D67 -0.03580 0.00001 -0.00003 0.00025 0.00022 -0.03558 D68 3.06031 0.00001 -0.00022 0.00053 0.00031 3.06062 D69 3.04921 -0.00000 -0.00035 0.00043 0.00008 3.04929 D70 -0.04012 -0.00002 0.00018 -0.00046 -0.00028 -0.04041 D71 0.06676 -0.00002 0.00064 -0.00131 -0.00066 0.06610 D72 -3.13827 -0.00002 0.00056 -0.00113 -0.00057 -3.13884 D73 -3.06833 -0.00001 0.00042 -0.00094 -0.00052 -3.06885 D74 0.00982 -0.00002 0.00034 -0.00076 -0.00043 0.00940 D75 0.00556 0.00002 0.00008 0.00052 0.00059 0.00616 D76 3.13268 0.00001 -0.00004 0.00044 0.00040 3.13309 D77 -3.11875 -0.00000 -0.00001 0.00006 0.00005 -3.11870 D78 0.00837 -0.00001 -0.00013 -0.00001 -0.00014 0.00823 D79 -2.97751 -0.00001 0.00015 -0.00061 -0.00046 -2.97796 D80 0.16128 -0.00001 0.00023 -0.00074 -0.00051 0.16077 D81 0.17934 -0.00000 0.00027 -0.00053 -0.00026 0.17908 D82 -2.96506 -0.00000 0.00035 -0.00066 -0.00031 -2.96537 D83 -3.13980 -0.00000 0.00007 -0.00015 -0.00008 -3.13988 D84 0.01486 -0.00000 0.00008 -0.00020 -0.00012 0.01474 D85 0.00461 -0.00000 -0.00000 -0.00002 -0.00003 0.00458 D86 -3.12392 -0.00000 0.00001 -0.00007 -0.00006 -3.12399 D87 3.13986 0.00000 -0.00007 0.00013 0.00006 3.13993 D88 0.00072 0.00000 -0.00007 0.00016 0.00009 0.00081 D89 -0.00447 0.00000 0.00001 0.00000 0.00001 -0.00446 D90 3.13957 0.00000 0.00000 0.00003 0.00003 3.13961 D91 -0.00159 0.00000 0.00003 0.00001 0.00004 -0.00155 D92 -3.13889 -0.00000 -0.00001 -0.00000 -0.00001 -3.13890 D93 3.12721 0.00000 0.00002 0.00006 0.00008 3.12729 D94 -0.01009 0.00000 -0.00002 0.00005 0.00003 -0.01006 D95 -0.00161 -0.00000 -0.00006 0.00001 -0.00005 -0.00166 D96 -3.14135 -0.00001 -0.00012 0.00003 -0.00009 -3.14145 D97 3.13571 -0.00000 -0.00002 0.00002 0.00001 3.13571 D98 -0.00404 -0.00000 -0.00009 0.00005 -0.00004 -0.00408 D99 0.00174 0.00000 0.00006 -0.00002 0.00003 0.00177 D100 3.14146 0.00000 0.00000 0.00001 0.00002 3.14148 D101 3.14149 0.00001 0.00013 -0.00005 0.00008 3.14156 D102 -0.00198 0.00000 0.00007 -0.00001 0.00006 -0.00192 D103 0.00132 -0.00000 -0.00003 0.00002 -0.00001 0.00131 D104 3.14043 -0.00000 -0.00003 -0.00001 -0.00004 3.14040 D105 -3.13839 0.00000 0.00002 -0.00002 0.00000 -3.13838 D106 0.00072 -0.00000 0.00002 -0.00004 -0.00002 0.00070 Item Value Threshold Converged? Maximum Force 0.000206 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.021361 0.000006 NO RMS Displacement 0.003525 0.000004 NO Predicted change in Energy=-1.260431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174822 5.335475 7.760149 2 9 0 -0.078664 7.416379 1.250719 3 9 0 2.966159 10.134706 4.859041 4 8 0 2.666678 5.906945 5.074503 5 1 0 1.717722 5.732397 5.009183 6 7 0 4.855293 6.186273 1.571699 7 7 0 4.828348 8.202210 2.599415 8 7 0 4.674241 7.205913 3.499503 9 7 0 1.857465 7.717700 8.777729 10 7 0 -0.046457 9.148098 15.993685 11 6 0 4.935781 7.538885 1.462896 12 6 0 4.681891 6.016121 2.869704 13 6 0 4.383259 7.494262 4.878832 14 6 0 2.873363 7.299342 5.168218 15 6 0 2.040494 8.088702 4.110540 16 6 0 1.295761 7.387315 3.158997 17 6 0 0.633988 8.102587 2.169887 18 6 0 0.646711 9.500067 2.136703 19 6 0 1.417463 10.187615 3.059790 20 6 0 2.110928 9.478241 4.004263 21 6 0 2.512221 7.831081 6.497431 22 6 0 2.169871 7.107654 7.623007 23 6 0 1.764745 5.493856 9.385925 24 6 0 1.638905 6.842027 9.764219 25 6 0 1.281348 7.314388 11.108629 26 6 0 1.236064 6.440789 12.204167 27 6 0 0.893979 6.908303 13.464173 28 6 0 0.593398 8.266040 13.641070 29 6 0 0.639296 9.149754 12.552729 30 6 0 0.982179 8.671844 11.298121 31 6 0 0.240399 8.752283 14.938481 32 1 0 5.085980 8.050022 0.521695 33 1 0 4.559214 5.080655 3.394486 34 1 0 1.263720 6.304536 3.132385 35 1 0 0.012431 10.002840 1.405663 36 1 0 2.517638 8.908830 6.620259 37 1 0 1.616339 4.616370 10.001948 38 1 0 1.478963 5.389959 12.086700 39 1 0 0.861983 6.231023 14.311012 40 1 0 0.405339 10.199404 12.696807 41 1 0 1.020191 9.344697 10.448280 42 1 0 4.679220 8.522741 5.072552 43 1 0 4.946326 6.817673 5.525805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.195904 0.000000 3 F 5.663502 5.447957 0.000000 4 O 2.789479 4.943341 4.243827 0.000000 5 H 2.816789 4.493201 4.578369 0.967083 0.000000 6 N 6.797477 5.095107 5.474080 4.139770 4.676179 7 N 6.472445 5.149299 3.508304 4.008381 4.645746 8 N 5.281926 5.262265 3.652905 2.863259 3.631995 9 N 2.609823 7.777871 4.735740 4.200898 4.261795 10 N 9.341375 14.844357 11.577113 11.708745 11.637810 11 C 7.220340 5.020427 4.706537 4.566811 5.118150 12 C 5.537610 5.219647 4.885072 2.989003 3.666629 13 C 4.223688 5.751351 2.996749 2.346170 3.197850 14 C 3.326084 4.906624 2.853680 1.410769 1.953487 15 C 4.573614 3.622351 2.367116 2.466048 2.542423 16 C 5.114039 2.351896 3.637106 2.782098 2.517935 17 C 6.425115 1.350416 4.098790 4.170068 3.854074 18 C 7.162548 2.377582 3.632317 5.061764 4.857319 19 C 6.797810 3.631925 2.374566 4.893234 4.872295 20 C 5.592251 4.077695 1.375867 3.769407 3.898182 21 C 2.817151 5.866230 2.863052 2.398099 2.692691 22 C 1.777484 6.764412 4.175718 2.860663 2.987950 23 C 1.684160 8.560130 6.593448 4.424081 4.383490 24 C 2.563825 8.703999 6.055089 4.891230 4.883426 25 C 3.990828 9.951806 7.060463 6.349072 6.316356 26 C 4.674643 11.075122 8.401734 7.291348 7.245799 27 C 6.053944 12.262652 9.420823 8.633177 8.576022 28 C 6.758280 12.437620 9.286869 9.124138 9.066031 29 C 6.314696 11.456679 8.097979 8.399402 8.351432 30 C 5.007095 10.180957 6.894773 7.015385 6.980839 31 C 8.181993 13.756499 10.532615 10.548973 10.482993 32 H 8.260679 5.254192 5.258527 5.583355 6.070757 33 H 4.980891 5.617941 5.497833 2.662124 3.332580 34 H 4.815121 2.564928 4.533193 2.428619 2.013910 35 H 8.175556 2.592699 4.546176 6.105879 5.842094 36 H 3.766395 6.148183 2.192221 3.379776 3.650364 37 H 2.419645 9.343292 7.663129 5.200819 5.116981 38 H 4.382492 11.133332 8.772881 7.130838 7.089818 39 H 6.740873 13.147667 10.440597 9.416744 9.354408 40 H 7.152584 11.789505 8.245761 9.035396 8.987550 41 H 4.963172 9.461555 5.970804 6.588364 6.566509 42 H 4.863522 6.202250 2.361904 3.300412 4.069460 43 H 3.856221 6.624601 3.920248 2.495976 3.445084 6 7 8 9 10 6 N 0.000000 7 N 2.262946 0.000000 8 N 2.188349 1.351486 0.000000 9 N 7.953559 6.872588 6.004650 0.000000 10 N 15.517513 14.285128 13.496727 7.598748 0.000000 11 C 1.359366 1.320309 2.080154 7.938185 15.445261 12 C 1.320544 2.207598 1.346221 6.765908 14.297042 13 C 3.587587 2.427970 1.438876 4.650909 12.078804 14 C 4.254634 3.351998 2.456929 3.773015 11.363713 15 C 4.241230 3.173092 2.844170 4.685488 12.111433 16 C 4.078269 3.668291 3.400438 5.656396 13.024251 17 C 4.674345 4.217473 4.346901 6.731168 13.879967 18 C 5.386336 4.402797 4.831290 6.981832 13.878772 19 C 5.481224 3.973401 4.437398 6.244110 13.057921 20 C 4.928079 3.314548 3.462489 5.094087 12.186448 21 C 5.697210 4.549364 3.748698 2.375147 9.922712 22 C 6.684217 5.788094 4.825433 1.342809 8.896278 23 C 8.431670 7.923230 6.785741 2.307375 7.765077 24 C 8.825675 7.959715 6.970821 1.337062 6.853076 25 C 10.246890 9.261542 8.332004 2.434680 5.384174 26 C 11.234455 10.404729 9.390296 3.709059 4.830613 27 C 12.555647 11.627400 10.661782 4.852441 3.507068 28 C 12.967609 11.826116 10.983102 5.054763 2.592727 29 C 12.130122 10.840409 10.100505 4.217267 3.508623 30 C 10.760221 9.522661 8.752070 2.833530 4.830447 31 C 14.371935 13.175903 12.365291 6.452916 1.162932 32 H 2.151577 2.099155 3.122401 8.871067 16.337996 33 H 2.152349 3.232441 2.130958 6.575162 14.017706 34 H 3.917795 4.073303 3.546676 5.849742 13.236897 35 H 6.168229 5.278292 5.825756 7.935576 14.613159 36 H 6.193940 4.691043 4.158122 2.551332 9.720748 37 H 9.166489 8.830218 7.637951 3.342918 7.694306 38 H 11.072442 10.446804 9.340634 4.063365 5.631611 39 H 13.350604 12.521148 11.505323 5.815361 3.487976 40 H 12.636271 11.203086 10.572366 4.860730 3.489808 41 H 10.172381 8.798411 8.137075 2.477678 5.650477 42 H 4.212607 2.498277 2.051474 4.726386 11.916133 43 H 4.005235 3.239540 2.081024 4.574508 11.829424 11 12 13 14 15 11 C 0.000000 12 C 2.088631 0.000000 13 C 3.460620 2.512106 0.000000 14 C 4.247395 3.193837 1.549685 0.000000 15 C 3.961692 3.579419 2.536174 1.560591 0.000000 16 C 4.018641 3.664661 3.535805 2.556079 1.397142 17 C 4.395795 4.607451 4.665349 3.827531 2.396787 18 C 4.764070 5.381249 5.050180 4.357895 2.798323 19 C 4.684485 5.300376 4.399888 3.860989 2.428514 20 C 4.266081 4.459075 3.140785 2.585286 1.395376 21 C 5.595137 4.600211 2.496816 1.476474 2.446660 22 C 6.766327 5.485943 3.546695 2.560787 3.649194 23 C 8.775649 7.158467 5.583201 4.719943 5.885487 24 C 8.959183 7.581307 5.641267 4.780821 5.803409 25 C 10.317241 9.007168 6.961651 6.150059 7.081604 26 C 11.413529 9.959230 8.042088 7.274781 8.298767 27 C 12.679292 11.286587 9.285823 8.537783 9.497278 28 C 12.949632 11.738835 9.577865 8.827342 9.641398 29 C 12.001629 10.950946 8.697506 7.933857 8.623210 30 C 10.660498 9.580133 7.359437 6.560187 7.288444 31 C 14.321674 13.147958 10.951824 10.222601 10.996590 32 H 1.081517 3.132600 4.448295 5.200901 4.707046 33 H 3.148927 1.079603 2.838968 3.303148 3.988111 34 H 4.218393 3.440360 3.767898 2.779426 2.177938 35 H 5.505789 6.311988 6.120458 5.445241 3.885012 36 H 5.858546 5.207535 2.917895 2.196683 2.683089 37 H 9.616403 7.888335 6.494954 5.669515 6.851693 38 H 11.376849 9.777722 8.050863 7.311326 8.439056 39 H 13.541803 12.064055 10.146979 9.422189 10.435013 40 H 12.401775 11.504812 9.179454 8.436893 8.991818 41 H 9.966441 9.051093 6.764103 5.957918 6.541062 42 H 3.750122 3.337018 1.087607 2.183341 2.841959 43 H 4.126438 2.786985 1.092425 2.158020 3.473090 16 17 18 19 20 16 C 0.000000 17 C 1.388487 0.000000 18 C 2.435174 1.397932 0.000000 19 C 2.804699 2.398562 1.385232 0.000000 20 C 2.398113 2.727401 2.373223 1.369721 0.000000 21 C 3.580760 4.725369 5.028080 4.309191 3.014972 22 C 4.557375 5.751986 6.176017 5.556548 4.326484 23 C 6.525317 7.755985 8.357688 7.884920 6.705032 24 C 6.636569 7.763553 8.138097 7.496090 6.352127 25 C 7.949980 8.996747 9.256102 8.547384 7.472782 26 C 9.094756 10.188761 10.538518 9.883888 8.788056 27 C 10.324124 11.360229 11.622821 10.921498 9.878028 28 C 10.542264 11.472420 11.570485 10.785872 9.830584 29 C 9.580154 10.435517 10.421918 9.581159 8.680430 30 C 8.245829 9.152593 9.204894 8.387917 7.424602 31 C 11.905174 12.791169 12.830035 12.022852 11.116789 32 H 4.664794 4.747582 4.941456 4.946640 4.797815 33 H 4.003281 5.102854 6.034973 6.005303 5.069980 34 H 1.083580 2.134468 3.403454 3.886800 3.398579 35 H 3.400307 2.140404 1.090647 2.178162 3.381067 36 H 3.973453 4.899386 4.894099 3.939875 2.707965 37 H 7.389648 8.629016 9.308746 8.903476 7.736578 38 H 9.150240 10.315790 10.797596 10.222837 9.079604 39 H 11.220188 12.286646 12.607411 11.939564 10.878114 40 H 9.983513 10.736153 10.585988 9.690028 8.887600 41 H 7.552545 8.379964 8.321415 7.447022 6.537040 42 H 4.049528 4.996588 5.082863 4.178764 2.941146 43 H 4.387813 5.613328 6.096551 5.467231 4.175308 21 22 23 24 25 21 C 0.000000 22 C 1.381112 0.000000 23 C 3.790085 2.424119 0.000000 24 C 3.523182 2.221997 1.405882 0.000000 25 C 4.800539 3.603023 2.552590 1.469153 0.000000 26 C 6.010685 4.722683 3.019714 2.505319 1.401938 27 C 7.211500 5.982212 4.403521 3.774781 2.421476 28 C 7.409633 6.328050 5.211844 4.260384 2.791447 29 C 6.474055 5.551126 4.965971 3.755079 2.422029 30 C 5.108282 4.166986 3.790582 2.476364 1.402889 31 C 8.789830 7.742340 6.616030 5.690157 4.221242 32 H 6.510114 7.734363 9.805058 9.938099 11.273844 33 H 4.624206 5.262895 6.623982 7.225242 8.674213 34 H 3.900337 4.650999 6.325741 6.664149 8.039937 35 H 6.073844 7.189715 9.331994 9.083040 10.148176 36 H 1.084739 2.090617 4.458453 3.863720 4.920988 37 H 4.839278 3.488876 1.082354 2.238431 2.935347 38 H 6.186003 4.832431 2.717840 2.743721 2.167741 39 H 8.144663 6.870842 5.061114 4.652985 3.406583 40 H 6.962771 6.198060 5.912030 4.625337 3.407788 41 H 4.486246 3.782631 4.063487 2.667228 2.150911 42 H 2.684130 3.847612 6.022749 5.837813 7.031350 43 H 2.809968 3.491568 5.174503 5.376224 6.696769 26 27 28 29 30 26 C 0.000000 27 C 1.386797 0.000000 28 C 2.410239 1.401817 0.000000 29 C 2.795733 2.433042 1.402691 0.000000 30 C 2.421360 2.794572 2.409406 1.385643 0.000000 31 C 3.716292 2.449696 1.429795 2.451308 3.716036 32 H 12.405307 13.652257 13.868956 12.873546 11.548125 33 H 9.513347 10.870733 11.439705 10.760889 9.389317 34 H 9.072848 10.356017 10.711177 9.860429 8.506625 35 H 11.436484 12.480423 12.371709 11.197223 10.028594 36 H 6.238084 7.312833 7.308055 6.227392 4.929117 37 H 2.884941 4.214471 5.254494 5.292700 4.304543 38 H 1.084916 2.131902 3.387054 3.880501 3.411659 39 H 2.150055 1.084836 2.159226 3.414695 3.879377 40 H 3.880719 3.414522 2.159836 1.085015 2.150001 41 H 3.400356 3.879117 3.396993 2.147508 1.084622 42 H 8.188393 9.346323 9.496280 8.524505 7.242103 43 H 7.649092 8.913328 9.322193 8.565441 7.243759 31 32 33 34 35 31 C 0.000000 32 H 15.225522 0.000000 33 H 12.860670 4.165039 0.000000 34 H 12.100519 4.946928 3.525176 0.000000 35 H 13.592388 5.507794 6.989746 4.269045 0.000000 36 H 8.625725 6.672811 5.406345 4.529892 5.887693 37 H 6.585464 10.663188 7.248078 7.082736 10.270477 38 H 4.579510 12.403058 9.227036 9.003474 11.726634 39 H 2.671486 14.536030 11.582893 11.186086 13.472060 40 H 2.673287 13.219742 11.401291 10.362673 11.299688 41 H 4.595751 10.804810 8.970103 7.926173 9.122371 42 H 10.820923 4.593388 3.831222 4.511133 6.116835 43 H 10.699857 5.155512 2.776617 4.421918 7.173854 36 37 38 39 40 36 H 0.000000 37 H 5.538355 0.000000 38 H 6.583561 2.227892 0.000000 39 H 8.310207 4.663066 2.456749 0.000000 40 H 6.561389 6.316569 4.965446 4.308391 0.000000 41 H 4.133531 4.786614 4.305211 4.963940 2.482829 42 H 2.686428 6.995708 8.321914 10.255361 8.899805 43 H 3.386635 5.997534 7.556872 9.705972 9.136736 41 42 43 41 H 0.000000 42 H 6.554583 0.000000 43 H 6.784626 1.784389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396464 0.0578373 0.0549722 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2399364805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1951664109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000956 0.000756 -0.000650 Rot= 1.000000 -0.000018 -0.000014 0.000023 Ang= -0.00 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2467 2410. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3176 1051. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105619 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028446 0.000009448 0.000036275 2 9 0.000005885 -0.000011846 -0.000024226 3 9 -0.000030183 0.000003978 -0.000026274 4 8 0.000002578 0.000018268 -0.000020194 5 1 -0.000001579 0.000008840 0.000005491 6 7 -0.000030496 0.000031841 -0.000023174 7 7 -0.000032192 -0.000043570 -0.000046776 8 7 0.000042887 -0.000027430 0.000027162 9 7 0.000006628 0.000016002 0.000010146 10 7 -0.000016620 -0.000004673 -0.000000975 11 6 0.000049814 0.000059756 -0.000051477 12 6 -0.000019688 -0.000005973 0.000077148 13 6 0.000008435 -0.000020633 0.000019235 14 6 -0.000124212 0.000039244 0.000016312 15 6 0.000039013 -0.000060720 -0.000037087 16 6 0.000036521 0.000011124 0.000003060 17 6 -0.000031569 0.000048684 0.000022775 18 6 -0.000003323 -0.000038806 0.000002028 19 6 -0.000011026 0.000022976 -0.000003012 20 6 0.000042780 0.000016072 0.000031802 21 6 0.000026323 -0.000038803 0.000003579 22 6 0.000034485 -0.000023250 -0.000010014 23 6 0.000031661 -0.000006551 -0.000043713 24 6 -0.000028508 0.000011262 0.000033230 25 6 0.000001843 0.000015075 -0.000009899 26 6 0.000006680 -0.000006142 -0.000024003 27 6 -0.000008877 0.000016383 0.000015479 28 6 -0.000008017 -0.000017946 -0.000020279 29 6 -0.000008887 0.000010162 0.000019453 30 6 0.000016944 -0.000028836 -0.000015428 31 6 0.000031359 0.000011388 0.000014853 32 1 0.000004265 0.000002128 -0.000011193 33 1 0.000005084 -0.000001939 0.000013664 34 1 -0.000005328 -0.000006497 0.000021395 35 1 0.000000745 0.000003907 -0.000008099 36 1 -0.000018522 -0.000003748 0.000006616 37 1 0.000002509 -0.000006826 -0.000003405 38 1 -0.000003562 -0.000003527 0.000000990 39 1 -0.000000239 -0.000001824 -0.000002688 40 1 0.000000631 -0.000002819 -0.000000905 41 1 -0.000001055 0.000004132 -0.000000544 42 1 0.000005312 0.000001121 0.000001913 43 1 0.000009951 0.000000570 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124212 RMS 0.000025485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071102 RMS 0.000016716 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.36D-06 DEPred=-1.26D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 6.4130D-01 3.4522D-02 Trust test= 1.08D+00 RLast= 1.15D-02 DXMaxT set to 3.81D-01 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00363 0.00632 0.01008 0.01161 0.01225 Eigenvalues --- 0.01337 0.01454 0.01561 0.01685 0.01784 Eigenvalues --- 0.01792 0.01833 0.01970 0.02021 0.02060 Eigenvalues --- 0.02061 0.02092 0.02112 0.02123 0.02133 Eigenvalues --- 0.02164 0.02166 0.02167 0.02185 0.02197 Eigenvalues --- 0.02200 0.02232 0.02247 0.02280 0.02328 Eigenvalues --- 0.02439 0.02492 0.02507 0.02822 0.02970 Eigenvalues --- 0.03296 0.05479 0.05538 0.06265 0.07110 Eigenvalues --- 0.07995 0.08453 0.09194 0.11940 0.12801 Eigenvalues --- 0.15745 0.15877 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16022 0.16068 Eigenvalues --- 0.16163 0.17101 0.19611 0.22030 0.22321 Eigenvalues --- 0.22766 0.23006 0.23294 0.23561 0.23697 Eigenvalues --- 0.23832 0.24007 0.24732 0.24928 0.24965 Eigenvalues --- 0.25026 0.25031 0.25475 0.25894 0.25919 Eigenvalues --- 0.26911 0.28048 0.29627 0.33271 0.34008 Eigenvalues --- 0.34383 0.34575 0.34893 0.35021 0.35254 Eigenvalues --- 0.35297 0.35311 0.35377 0.35539 0.35702 Eigenvalues --- 0.35730 0.35825 0.35983 0.36160 0.37130 Eigenvalues --- 0.40391 0.41014 0.41544 0.41856 0.42316 Eigenvalues --- 0.43154 0.43470 0.44232 0.45315 0.45400 Eigenvalues --- 0.46199 0.46532 0.46557 0.46776 0.47916 Eigenvalues --- 0.48484 0.49386 0.51346 0.51470 0.52259 Eigenvalues --- 0.53436 0.53845 0.54344 0.55739 0.56531 Eigenvalues --- 0.59918 0.66651 1.26164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.97484124D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58044 -0.29009 -0.05863 -0.19595 -0.03253 RFO-DIIS coefs: -0.00375 0.00050 Iteration 1 RMS(Cart)= 0.00344913 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35896 -0.00001 0.00024 -0.00016 0.00008 3.35904 R2 3.18260 -0.00004 -0.00005 -0.00021 -0.00026 3.18234 R3 2.55192 0.00002 -0.00002 0.00009 0.00008 2.55199 R4 2.60001 -0.00003 -0.00006 0.00010 0.00005 2.60006 R5 1.82752 -0.00000 -0.00014 0.00006 -0.00007 1.82745 R6 2.66597 -0.00003 0.00044 -0.00028 0.00016 2.66613 R7 2.56883 0.00001 0.00008 -0.00001 0.00007 2.56890 R8 2.49547 0.00007 -0.00014 0.00025 0.00011 2.49557 R9 2.55394 0.00005 -0.00009 0.00017 0.00008 2.55402 R10 2.49502 -0.00001 -0.00004 0.00001 -0.00003 2.49499 R11 2.54399 -0.00004 0.00006 -0.00013 -0.00007 2.54391 R12 2.71908 0.00001 -0.00003 0.00007 0.00005 2.71913 R13 2.53754 0.00001 0.00002 0.00010 0.00011 2.53766 R14 2.52668 0.00000 0.00011 -0.00010 0.00000 2.52668 R15 2.19762 0.00000 0.00003 -0.00002 0.00002 2.19764 R16 2.04377 0.00001 -0.00006 0.00008 0.00002 2.04379 R17 2.04015 0.00001 -0.00006 0.00006 -0.00000 2.04015 R18 2.92848 0.00004 0.00007 0.00021 0.00028 2.92876 R19 2.05528 0.00000 -0.00004 0.00003 -0.00000 2.05528 R20 2.06438 0.00001 -0.00006 0.00006 0.00000 2.06439 R21 2.94909 -0.00002 -0.00008 -0.00033 -0.00041 2.94868 R22 2.79013 -0.00002 -0.00002 -0.00000 -0.00002 2.79011 R23 2.64022 -0.00003 -0.00007 -0.00005 -0.00012 2.64010 R24 2.63688 0.00003 0.00011 -0.00000 0.00011 2.63699 R25 2.62386 0.00001 0.00002 0.00003 0.00005 2.62391 R26 2.04767 0.00001 -0.00002 0.00004 0.00002 2.04769 R27 2.64171 -0.00003 0.00014 -0.00023 -0.00009 2.64161 R28 2.61771 0.00001 -0.00003 0.00015 0.00012 2.61783 R29 2.06102 0.00001 -0.00004 0.00005 0.00001 2.06103 R30 2.58840 0.00002 -0.00019 0.00019 0.00001 2.58840 R31 2.60992 -0.00001 0.00000 -0.00009 -0.00009 2.60984 R32 2.04986 -0.00000 -0.00001 -0.00000 -0.00002 2.04984 R33 2.65673 0.00002 -0.00003 0.00015 0.00012 2.65685 R34 2.04535 0.00000 -0.00001 0.00003 0.00002 2.04537 R35 2.77630 -0.00003 0.00008 -0.00014 -0.00006 2.77624 R36 2.64928 -0.00001 0.00005 -0.00006 -0.00001 2.64927 R37 2.65108 -0.00002 0.00004 -0.00009 -0.00005 2.65102 R38 2.62067 0.00001 -0.00000 0.00007 0.00006 2.62073 R39 2.05019 0.00000 -0.00006 0.00004 -0.00003 2.05017 R40 2.64905 -0.00001 0.00004 -0.00007 -0.00003 2.64902 R41 2.05004 -0.00000 -0.00004 0.00001 -0.00002 2.05002 R42 2.65070 -0.00000 0.00005 -0.00004 0.00001 2.65071 R43 2.70192 0.00001 -0.00010 0.00010 -0.00000 2.70192 R44 2.61849 0.00002 -0.00004 0.00008 0.00004 2.61853 R45 2.05038 -0.00000 -0.00003 0.00000 -0.00003 2.05035 R46 2.04964 0.00000 -0.00003 0.00003 0.00000 2.04964 A1 1.55084 0.00000 -0.00006 0.00007 0.00000 1.55084 A2 1.90327 -0.00002 0.00002 -0.00022 -0.00021 1.90307 A3 1.78714 0.00004 -0.00037 0.00045 0.00008 1.78722 A4 1.78463 0.00005 -0.00041 0.00054 0.00014 1.78476 A5 1.91698 -0.00001 0.00018 -0.00023 -0.00005 1.91692 A6 2.11036 0.00004 -0.00015 0.00027 0.00012 2.11049 A7 2.24814 -0.00003 -0.00007 -0.00008 -0.00015 2.24799 A8 1.95514 -0.00001 -0.00000 0.00001 0.00001 1.95515 A9 2.01107 -0.00006 0.00048 -0.00063 -0.00015 2.01092 A10 2.15094 0.00002 -0.00023 0.00027 0.00004 2.15098 A11 2.12114 0.00003 -0.00025 0.00037 0.00012 2.12125 A12 1.92486 -0.00002 0.00011 -0.00013 -0.00002 1.92484 A13 2.21976 0.00002 -0.00001 0.00015 0.00014 2.21990 A14 2.13857 -0.00000 -0.00011 -0.00001 -0.00012 2.13845 A15 1.92926 0.00001 0.00002 0.00005 0.00007 1.92933 A16 1.88096 0.00000 0.00007 -0.00012 -0.00005 1.88092 A17 1.91705 -0.00001 0.00001 0.00000 0.00001 1.91706 A18 1.92924 0.00000 0.00014 -0.00008 0.00006 1.92930 A19 1.88988 0.00000 -0.00015 0.00016 0.00001 1.88990 A20 1.91764 -0.00000 -0.00009 -0.00001 -0.00010 1.91754 A21 1.82811 0.00001 -0.00023 0.00000 -0.00023 1.82788 A22 1.95629 -0.00003 0.00017 -0.00037 -0.00020 1.95609 A23 1.95996 -0.00001 -0.00042 -0.00010 -0.00052 1.95944 A24 1.90689 -0.00000 0.00000 -0.00002 -0.00002 1.90687 A25 1.94028 -0.00004 -0.00025 -0.00024 -0.00049 1.93978 A26 1.87281 0.00006 0.00070 0.00069 0.00139 1.87420 A27 2.08534 -0.00006 0.00008 -0.00024 -0.00016 2.08518 A28 2.12748 0.00006 -0.00002 0.00034 0.00032 2.12780 A29 2.06570 -0.00001 -0.00007 -0.00006 -0.00013 2.06557 A30 2.07215 0.00002 0.00023 -0.00006 0.00017 2.07232 A31 2.13428 -0.00002 -0.00013 -0.00006 -0.00019 2.13409 A32 2.07507 0.00001 -0.00007 0.00013 0.00006 2.07513 A33 2.06534 -0.00000 -0.00005 0.00002 -0.00003 2.06531 A34 2.09051 0.00000 0.00021 -0.00008 0.00014 2.09064 A35 2.12651 0.00000 -0.00018 0.00009 -0.00009 2.12642 A36 2.07765 0.00000 -0.00013 0.00019 0.00006 2.07771 A37 2.06174 -0.00000 -0.00000 -0.00008 -0.00008 2.06165 A38 2.14294 -0.00000 0.00013 -0.00010 0.00003 2.14298 A39 2.07617 0.00000 0.00031 -0.00038 -0.00007 2.07610 A40 2.04788 0.00004 0.00011 -0.00001 0.00009 2.04797 A41 2.08976 -0.00002 0.00004 -0.00019 -0.00015 2.08961 A42 2.14444 -0.00001 -0.00017 0.00024 0.00007 2.14451 A43 2.22142 0.00000 -0.00008 -0.00008 -0.00017 2.22125 A44 2.04715 0.00001 0.00011 0.00007 0.00018 2.04733 A45 2.01460 -0.00001 -0.00003 0.00001 -0.00002 2.01458 A46 1.96844 0.00000 -0.00002 -0.00002 -0.00004 1.96840 A47 2.19497 0.00001 0.00003 0.00003 0.00006 2.19503 A48 2.11827 -0.00001 -0.00001 0.00001 0.00000 2.11827 A49 1.95166 0.00001 0.00012 0.00000 0.00012 1.95179 A50 2.10199 -0.00001 -0.00006 -0.00002 -0.00008 2.10191 A51 2.22941 0.00000 -0.00006 0.00001 -0.00004 2.22936 A52 1.99861 -0.00001 -0.00004 -0.00005 -0.00009 1.99851 A53 2.09945 -0.00001 0.00006 -0.00001 0.00005 2.09950 A54 2.18504 0.00001 -0.00002 0.00007 0.00005 2.18508 A55 2.12070 -0.00000 -0.00002 0.00002 -0.00000 2.12070 A56 2.07900 -0.00000 0.00002 -0.00004 -0.00002 2.07899 A57 2.08348 0.00000 0.00000 0.00002 0.00002 2.08350 A58 2.10354 -0.00000 0.00000 -0.00002 -0.00002 2.10352 A59 2.10798 0.00000 0.00006 0.00001 0.00007 2.10805 A60 2.07160 -0.00000 -0.00006 0.00002 -0.00005 2.07155 A61 2.08755 0.00000 -0.00005 0.00004 -0.00001 2.08754 A62 2.10140 -0.00000 -0.00003 0.00000 -0.00003 2.10137 A63 2.09423 0.00000 0.00008 -0.00004 0.00004 2.09426 A64 2.10050 0.00000 0.00007 -0.00004 0.00003 2.10053 A65 2.09074 0.00000 -0.00006 0.00003 -0.00003 2.09071 A66 2.09195 -0.00000 -0.00002 0.00002 -0.00000 2.09194 A67 2.08671 -0.00000 -0.00006 0.00002 -0.00004 2.08666 A68 2.09369 0.00000 0.00008 -0.00004 0.00004 2.09374 A69 2.10279 0.00000 -0.00002 0.00002 0.00000 2.10279 A70 2.10459 0.00000 0.00003 -0.00001 0.00002 2.10461 A71 2.07940 0.00000 0.00003 -0.00000 0.00003 2.07943 A72 2.09919 -0.00000 -0.00006 0.00001 -0.00005 2.09915 A73 3.14184 -0.00000 -0.00017 0.00009 -0.00008 3.14176 A74 3.14191 -0.00003 0.00107 -0.00314 -0.00207 3.13984 D1 -0.00793 -0.00000 0.00005 -0.00014 -0.00009 -0.00802 D2 3.07500 -0.00000 0.00019 0.00012 0.00031 3.07531 D3 0.00103 0.00001 -0.00026 0.00034 0.00009 0.00111 D4 3.12727 0.00000 -0.00015 0.00017 0.00002 3.12728 D5 -2.88031 -0.00001 0.00088 -0.00051 0.00036 -2.87994 D6 -0.81475 -0.00002 0.00083 -0.00073 0.00010 -0.81465 D7 1.29513 0.00003 0.00156 -0.00017 0.00139 1.29652 D8 0.00362 -0.00002 -0.00004 -0.00083 -0.00088 0.00275 D9 3.13573 -0.00000 0.00013 -0.00014 -0.00001 3.13572 D10 -0.01082 0.00001 0.00004 0.00037 0.00041 -0.01041 D11 3.13023 0.00001 0.00018 0.00026 0.00044 3.13067 D12 -0.01142 -0.00001 -0.00001 -0.00062 -0.00063 -0.01205 D13 -3.03118 -0.00000 0.00033 -0.00032 0.00001 -3.03117 D14 0.00481 0.00002 0.00003 0.00091 0.00094 0.00576 D15 -3.12747 0.00000 -0.00014 0.00023 0.00009 -3.12738 D16 0.01475 -0.00000 -0.00002 0.00015 0.00013 0.01488 D17 -3.12633 0.00000 -0.00015 0.00026 0.00010 -3.12623 D18 3.02213 -0.00000 -0.00039 -0.00015 -0.00054 3.02159 D19 -0.11895 -0.00000 -0.00053 -0.00004 -0.00057 -0.11952 D20 1.75600 -0.00000 0.00026 -0.00028 -0.00002 1.75598 D21 -0.35403 -0.00001 0.00002 -0.00013 -0.00010 -0.35414 D22 -2.44281 0.00000 0.00009 -0.00005 0.00004 -2.44276 D23 -1.23834 0.00001 0.00064 0.00009 0.00073 -1.23761 D24 2.93481 0.00000 0.00041 0.00024 0.00065 2.93546 D25 0.84604 0.00001 0.00048 0.00032 0.00080 0.84683 D26 0.01287 0.00000 0.00018 -0.00011 0.00006 0.01294 D27 -3.07297 -0.00000 0.00004 -0.00036 -0.00032 -3.07329 D28 -0.01230 0.00000 -0.00038 0.00038 0.00000 -0.01230 D29 -3.14002 -0.00000 -0.00023 0.00003 -0.00020 -3.14022 D30 1.20832 -0.00001 -0.00069 -0.00000 -0.00069 1.20762 D31 -0.89046 0.00002 -0.00077 0.00044 -0.00033 -0.89078 D32 -2.95413 -0.00003 -0.00148 -0.00025 -0.00173 -2.95586 D33 -2.99380 -0.00000 -0.00050 -0.00017 -0.00067 -2.99448 D34 1.19061 0.00003 -0.00058 0.00027 -0.00030 1.19030 D35 -0.87307 -0.00002 -0.00129 -0.00042 -0.00171 -0.87477 D36 -0.89239 -0.00000 -0.00062 -0.00013 -0.00075 -0.89314 D37 -2.99116 0.00003 -0.00070 0.00031 -0.00038 -2.99155 D38 1.22835 -0.00002 -0.00141 -0.00038 -0.00179 1.22656 D39 -0.08290 0.00001 -0.00125 0.00018 -0.00106 -0.08396 D40 -3.11916 0.00000 -0.00112 -0.00023 -0.00135 -3.12051 D41 1.93536 0.00000 -0.00142 -0.00004 -0.00147 1.93389 D42 -1.10090 -0.00000 -0.00129 -0.00046 -0.00175 -1.10266 D43 -2.24242 -0.00001 -0.00131 0.00007 -0.00125 -2.24367 D44 1.00451 -0.00001 -0.00118 -0.00035 -0.00154 1.00297 D45 0.14040 0.00001 0.00097 0.00067 0.00164 0.14203 D46 -3.00795 0.00000 0.00050 0.00030 0.00080 -3.00715 D47 -1.90139 0.00002 0.00169 0.00089 0.00258 -1.89881 D48 1.23346 0.00001 0.00122 0.00052 0.00174 1.23519 D49 2.29766 0.00001 0.00140 0.00062 0.00202 2.29969 D50 -0.85068 -0.00000 0.00093 0.00025 0.00118 -0.84950 D51 -3.06592 -0.00001 -0.00006 -0.00035 -0.00041 -3.06633 D52 0.01258 -0.00000 0.00037 -0.00007 0.00030 0.01288 D53 -0.02594 -0.00000 -0.00018 0.00008 -0.00011 -0.02604 D54 3.05256 0.00001 0.00025 0.00035 0.00061 3.05317 D55 0.01832 -0.00000 0.00063 -0.00049 0.00014 0.01847 D56 3.10919 0.00000 0.00006 0.00035 0.00041 3.10959 D57 -3.01908 -0.00000 0.00075 -0.00089 -0.00014 -3.01922 D58 0.07179 0.00000 0.00018 -0.00006 0.00012 0.07191 D59 3.13655 -0.00001 0.00049 -0.00083 -0.00034 3.13621 D60 -0.04895 0.00000 0.00005 0.00016 0.00020 -0.04874 D61 0.05588 -0.00002 0.00007 -0.00109 -0.00102 0.05486 D62 -3.12962 -0.00001 -0.00037 -0.00010 -0.00047 -3.13009 D63 -3.10528 0.00001 -0.00036 0.00061 0.00025 -3.10503 D64 0.07958 0.00001 -0.00041 0.00034 -0.00007 0.07951 D65 0.08083 -0.00000 0.00009 -0.00039 -0.00030 0.08053 D66 -3.01749 -0.00001 0.00004 -0.00066 -0.00062 -3.01811 D67 -0.03558 0.00000 -0.00010 0.00040 0.00030 -0.03528 D68 3.06062 0.00001 -0.00006 0.00069 0.00063 3.06125 D69 3.04929 0.00000 -0.00062 0.00067 0.00005 3.04934 D70 -0.04041 -0.00000 -0.00004 -0.00019 -0.00023 -0.04063 D71 0.06610 -0.00002 -0.00108 -0.00095 -0.00203 0.06407 D72 -3.13884 -0.00001 -0.00093 -0.00067 -0.00160 -3.14044 D73 -3.06885 -0.00001 -0.00062 -0.00059 -0.00121 -3.07006 D74 0.00940 -0.00001 -0.00047 -0.00031 -0.00078 0.00862 D75 0.00616 -0.00001 0.00043 -0.00050 -0.00007 0.00608 D76 3.13309 -0.00000 0.00027 -0.00012 0.00015 3.13323 D77 -3.11870 -0.00000 0.00031 -0.00031 0.00000 -3.11870 D78 0.00823 0.00000 0.00015 0.00007 0.00022 0.00845 D79 -2.97796 -0.00001 -0.00066 -0.00057 -0.00123 -2.97920 D80 0.16077 -0.00001 -0.00071 -0.00060 -0.00132 0.15945 D81 0.17908 -0.00001 -0.00049 -0.00097 -0.00146 0.17761 D82 -2.96537 -0.00001 -0.00055 -0.00100 -0.00155 -2.96692 D83 -3.13988 -0.00000 -0.00010 -0.00003 -0.00013 -3.14001 D84 0.01474 -0.00000 -0.00015 -0.00012 -0.00027 0.01447 D85 0.00458 -0.00000 -0.00005 0.00000 -0.00005 0.00453 D86 -3.12399 -0.00000 -0.00009 -0.00009 -0.00018 -3.12417 D87 3.13993 0.00000 0.00010 0.00003 0.00014 3.14006 D88 0.00081 0.00000 0.00012 0.00001 0.00013 0.00095 D89 -0.00446 0.00000 0.00005 0.00001 0.00006 -0.00441 D90 3.13961 0.00000 0.00007 -0.00001 0.00005 3.13966 D91 -0.00155 -0.00000 0.00002 -0.00007 -0.00004 -0.00159 D92 -3.13890 -0.00000 -0.00002 0.00000 -0.00002 -3.13892 D93 3.12729 0.00000 0.00007 0.00002 0.00009 3.12738 D94 -0.01006 0.00000 0.00003 0.00009 0.00012 -0.00995 D95 -0.00166 0.00000 -0.00001 0.00013 0.00012 -0.00153 D96 -3.14145 0.00000 -0.00003 0.00022 0.00019 -3.14126 D97 3.13571 0.00000 0.00004 0.00006 0.00010 3.13581 D98 -0.00408 0.00000 0.00002 0.00015 0.00017 -0.00391 D99 0.00177 -0.00000 0.00001 -0.00012 -0.00011 0.00166 D100 3.14148 -0.00000 -0.00000 -0.00003 -0.00003 3.14145 D101 3.14156 -0.00000 0.00003 -0.00021 -0.00018 3.14138 D102 -0.00192 -0.00000 0.00002 -0.00012 -0.00010 -0.00202 D103 0.00131 0.00000 -0.00003 0.00005 0.00002 0.00133 D104 3.14040 0.00000 -0.00005 0.00007 0.00003 3.14042 D105 -3.13838 -0.00000 -0.00002 -0.00004 -0.00006 -3.13844 D106 0.00070 -0.00000 -0.00003 -0.00002 -0.00006 0.00065 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.013112 0.000006 NO RMS Displacement 0.003449 0.000004 NO Predicted change in Energy=-3.970511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172798 5.336763 7.759239 2 9 0 -0.073135 7.414143 1.244222 3 9 0 2.960326 10.137410 4.858525 4 8 0 2.663830 5.908952 5.074647 5 1 0 1.715009 5.734480 5.007740 6 7 0 4.856799 6.184105 1.575646 7 7 0 4.829333 8.201229 2.600808 8 7 0 4.673852 7.206106 3.502019 9 7 0 1.855649 7.718598 8.777930 10 7 0 -0.042581 9.145422 15.996138 11 6 0 4.938571 7.536548 1.465275 12 6 0 4.681739 6.015578 2.873697 13 6 0 4.380698 7.496129 4.880562 14 6 0 2.870229 7.301504 5.167954 15 6 0 2.039069 8.089826 4.108477 16 6 0 1.297212 7.387443 3.155513 17 6 0 0.636380 8.101608 2.164936 18 6 0 0.647442 9.499046 2.131494 19 6 0 1.415321 10.187846 3.056137 20 6 0 2.107870 9.479495 4.002054 21 6 0 2.508237 7.832943 6.497044 22 6 0 2.167345 7.109029 7.622694 23 6 0 1.764082 5.494490 9.385279 24 6 0 1.638109 6.842514 9.764283 25 6 0 1.281720 7.314229 11.109196 26 6 0 1.236150 6.439871 12.204109 27 6 0 0.895314 6.906859 13.464686 28 6 0 0.596364 8.264788 13.642734 29 6 0 0.642469 9.149246 12.554999 30 6 0 0.984086 8.671834 11.299831 31 6 0 0.244894 8.750495 14.940760 32 1 0 5.090302 8.046447 0.523637 33 1 0 4.558028 5.080870 3.399587 34 1 0 1.266274 6.304608 3.129442 35 1 0 0.014341 10.000798 1.398724 36 1 0 2.512420 8.910675 6.619991 37 1 0 1.616418 4.616706 10.001072 38 1 0 1.477705 5.388843 12.085768 39 1 0 0.863080 6.228986 14.311025 40 1 0 0.409753 10.199035 12.699953 41 1 0 1.022263 9.345273 10.450459 42 1 0 4.676406 8.524832 5.073463 43 1 0 4.942829 6.820398 5.529248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197582 0.000000 3 F 5.663970 5.448051 0.000000 4 O 2.788467 4.942544 4.244347 0.000000 5 H 2.817534 4.492527 4.578086 0.967046 0.000000 6 N 6.794018 5.091865 5.477457 4.138579 4.674642 7 N 6.470839 5.147235 3.512730 4.007970 4.645125 8 N 5.279549 5.260686 3.656341 2.862858 3.631478 9 N 2.609876 7.782651 4.736317 4.200271 4.262726 10 N 9.341321 14.853191 11.577906 11.708046 11.639095 11 C 7.218209 5.018072 4.710848 4.566299 5.117408 12 C 5.533904 5.217280 4.887976 2.987894 3.665330 13 C 4.221903 5.750333 2.999052 2.346154 3.197730 14 C 3.325865 4.906297 2.854160 1.410853 1.953398 15 C 4.574418 3.622418 2.367253 2.465770 2.541917 16 C 5.115294 2.351935 3.637103 2.781484 2.517456 17 C 6.426599 1.350457 4.098858 4.169498 3.853345 18 C 7.163995 2.377667 3.632305 5.061299 4.856382 19 C 6.798966 3.632074 2.374487 4.893065 4.871451 20 C 5.593110 4.077756 1.375891 3.769393 3.897548 21 C 2.817192 5.867795 2.863512 2.397741 2.692728 22 C 1.777526 6.767404 4.176187 2.859934 2.988641 23 C 1.684023 8.563717 6.593877 4.422993 4.384387 24 C 2.563860 8.708993 6.055663 4.890432 4.884501 25 C 3.990814 9.958079 7.061088 6.348292 6.317524 26 C 4.674508 11.080730 8.402511 7.290361 7.246696 27 C 6.053865 12.269270 9.421610 8.632277 8.577080 28 C 6.758253 12.445679 9.287484 9.123403 9.067356 29 C 6.314764 11.465442 8.098435 8.398873 8.352969 30 C 5.007148 10.188954 6.895206 7.014839 6.982314 31 C 8.181969 13.765251 10.533212 10.548260 10.484391 32 H 8.258823 5.251679 5.263096 5.582862 6.070006 33 H 4.976080 5.615820 5.499978 2.660740 3.331084 34 H 4.815966 2.564984 4.533201 2.427659 2.013557 35 H 8.177305 2.592741 4.546176 6.105359 5.841125 36 H 3.766441 6.150089 2.192775 3.379549 3.650127 37 H 2.419474 9.346800 7.663554 5.199676 5.117861 38 H 4.382319 11.137598 8.773831 7.129742 7.090434 39 H 6.740721 13.153800 10.441455 9.415721 9.355289 40 H 7.152669 11.799262 8.246042 9.034985 8.989220 41 H 4.963320 9.470162 5.971038 6.588049 6.568174 42 H 4.862637 6.201199 2.364644 3.300499 4.069430 43 H 3.853194 6.623736 3.922086 2.496244 3.445287 6 7 8 9 10 6 N 0.000000 7 N 2.262853 0.000000 8 N 2.188348 1.351527 0.000000 9 N 7.952010 6.872595 6.003345 0.000000 10 N 15.515280 14.285024 13.494766 7.598791 0.000000 11 C 1.359401 1.320292 2.080287 7.938040 15.444945 12 C 1.320600 2.207560 1.346182 6.763655 14.293830 13 C 3.587555 2.428110 1.438901 4.649176 12.076489 14 C 4.254376 3.352288 2.457132 3.772965 11.363717 15 C 4.241063 3.173492 2.844439 4.687775 12.114620 16 C 4.076108 3.666855 3.399212 5.659778 13.029474 17 C 4.672902 4.216725 4.346366 6.735354 13.887141 18 C 5.386696 4.403726 4.831966 6.986048 13.886307 19 C 5.483208 3.976110 4.439325 6.247398 13.063527 20 C 4.929875 3.317201 3.464477 5.096406 12.189917 21 C 5.696891 4.550141 3.748732 2.375160 9.922805 22 C 6.682472 5.787782 4.824102 1.342870 8.896361 23 C 8.427979 7.921569 6.783004 2.307361 7.765101 24 C 8.823108 7.958982 6.968779 1.337064 6.853037 25 C 10.244362 9.260939 8.329910 2.434689 5.384166 26 C 11.231151 10.403689 9.387827 3.709128 4.830594 27 C 12.552490 11.626510 10.659345 4.852509 3.507002 28 C 12.965152 11.825658 10.980930 5.054744 2.592735 29 C 12.128431 10.840410 10.098728 4.217204 3.508667 30 C 10.758554 9.522626 8.750350 2.833420 4.830489 31 C 14.369492 13.175477 12.363074 6.452892 1.162941 32 H 2.151642 2.099214 3.122556 8.871517 16.338681 33 H 2.152475 3.232382 2.130852 6.571685 14.012826 34 H 3.914163 4.070874 3.544446 5.852533 13.241419 35 H 6.168294 5.278978 5.826250 7.940499 14.622565 36 H 6.194813 4.693105 4.159218 2.551293 9.720868 37 H 9.162129 8.828111 7.634827 3.342910 7.694307 38 H 11.068577 10.445449 9.338017 4.063545 5.631531 39 H 13.346973 12.519988 11.502668 5.815435 3.487897 40 H 12.635113 11.203421 10.570817 4.860602 3.489920 41 H 10.171478 8.798843 8.135783 2.477490 5.650521 42 H 4.212632 2.498425 2.051459 4.725438 11.914646 43 H 4.005402 3.239651 2.081052 4.570708 11.824374 11 12 13 14 15 11 C 0.000000 12 C 2.088772 0.000000 13 C 3.460787 2.512004 0.000000 14 C 4.247719 3.193554 1.549836 0.000000 15 C 3.962291 3.579231 2.536103 1.560375 0.000000 16 C 4.017291 3.662848 3.534897 2.555717 1.397081 17 C 4.395187 4.606386 4.664885 3.827318 2.396879 18 C 4.765400 5.381540 5.050372 4.357759 2.798391 19 C 4.687592 5.301942 4.400833 3.861023 2.428614 20 C 4.268860 4.460573 3.141857 2.585374 1.395435 21 C 5.595809 4.599518 2.496511 1.476464 2.447725 22 C 6.765817 5.483683 3.545146 2.560633 3.650772 23 C 8.773474 7.154366 5.580834 4.719607 5.886936 24 C 8.958140 7.578105 5.639125 4.780693 5.805574 25 C 10.316356 9.003891 6.959356 6.149949 7.084150 26 C 11.411976 9.955335 8.039789 7.274621 8.300981 27 C 12.677946 11.282749 9.283443 8.537669 9.499801 28 C 12.948962 11.735475 9.575368 8.827246 9.644379 29 C 12.001637 10.948205 8.695064 7.933820 8.626505 30 C 10.660457 9.577477 7.357056 6.560127 7.291591 31 C 14.321067 13.144556 10.949241 10.222509 10.999722 32 H 1.081527 3.132752 4.448503 5.201283 4.707758 33 H 3.149084 1.079603 2.838699 3.302575 3.987668 34 H 4.215791 3.437200 3.766401 2.778849 2.177780 35 H 5.506814 6.312062 6.120591 5.445124 3.885113 36 H 5.860506 5.207902 2.918392 2.196786 2.684316 37 H 9.613637 7.883686 6.492453 5.669146 6.853019 38 H 11.374758 9.773479 8.048790 7.311194 8.440830 39 H 13.540039 12.059858 10.144601 9.422032 10.437321 40 H 12.402299 11.502455 9.176981 8.436862 8.995381 41 H 9.967070 9.049085 6.761817 5.957922 6.544522 42 H 3.750261 3.336968 1.087605 2.183515 2.841826 43 H 4.126593 2.787087 1.092427 2.158163 3.473018 16 17 18 19 20 16 C 0.000000 17 C 1.388515 0.000000 18 C 2.435094 1.397882 0.000000 19 C 2.804654 2.398620 1.385297 0.000000 20 C 2.398016 2.727427 2.373231 1.369724 0.000000 21 C 3.582023 4.726859 5.029561 4.310438 3.016024 22 C 4.559644 5.754667 6.178638 5.558605 4.328011 23 C 6.527727 7.759003 8.360667 7.887158 6.706531 24 C 6.639955 7.767809 8.142361 7.499340 6.354338 25 C 7.954035 9.002012 9.261472 8.551449 7.475451 26 C 9.098281 10.193434 10.543372 9.887609 8.790501 27 C 10.328191 11.365686 11.628504 10.925803 9.880796 28 C 10.547167 11.479028 11.577333 10.790962 9.833761 29 C 9.585562 10.442749 10.429374 9.586677 8.683855 30 C 8.250917 9.159278 9.211733 8.393018 7.427836 31 C 11.910388 12.798281 12.837432 12.028305 11.120135 32 H 4.663538 4.747033 4.943102 4.950216 4.800825 33 H 4.001596 5.101817 6.034983 6.006310 5.070911 34 H 1.083590 2.134537 3.403423 3.886789 3.398476 35 H 3.400249 2.140312 1.090653 2.178245 3.381116 36 H 3.974868 4.901187 4.896012 3.941554 2.709393 37 H 7.391925 8.631920 9.311628 8.905625 7.737988 38 H 9.152947 10.319391 10.801420 10.225877 9.081683 39 H 11.223901 12.291688 12.612723 11.943620 10.880726 40 H 9.989443 10.744168 10.594282 9.696106 8.891275 41 H 7.558104 8.387222 8.328824 7.452544 6.540526 42 H 4.048597 4.996045 5.082994 4.179701 2.942223 43 H 4.387104 5.612984 6.096740 5.468024 4.176135 21 22 23 24 25 21 C 0.000000 22 C 1.381067 0.000000 23 C 3.789991 2.424059 0.000000 24 C 3.523197 2.222054 1.405945 0.000000 25 C 4.800557 3.603073 2.552648 1.469122 0.000000 26 C 6.010777 4.722739 3.019646 2.505283 1.401932 27 C 7.211600 5.982291 4.403533 3.774767 2.421486 28 C 7.409631 6.328084 5.211913 4.260338 2.791432 29 C 6.473991 5.551160 4.966123 3.755051 2.422040 30 C 5.108184 4.166990 3.790702 2.476301 1.402862 31 C 8.789821 7.742372 6.616106 5.690110 4.221226 32 H 6.511086 7.734276 9.803312 9.937637 11.273664 33 H 4.622747 5.259603 6.618590 7.220712 8.669496 34 H 3.901157 4.652777 6.327685 6.666987 8.043385 35 H 6.075523 7.192743 9.335602 9.088121 10.154662 36 H 1.084730 2.090555 4.458379 3.863713 4.920998 37 H 4.839187 3.488822 1.082364 2.238473 2.935403 38 H 6.186231 4.832564 2.717686 2.743754 2.167767 39 H 8.144785 6.870907 5.061054 4.652951 3.406571 40 H 6.962622 6.198051 5.912192 4.625284 3.407777 41 H 4.486061 3.782626 4.063672 2.667191 2.150905 42 H 2.684446 3.846877 6.021326 5.836543 7.029902 43 H 2.808756 3.488428 5.170245 5.371888 6.692040 26 27 28 29 30 26 C 0.000000 27 C 1.386831 0.000000 28 C 2.410247 1.401800 0.000000 29 C 2.795763 2.433055 1.402696 0.000000 30 C 2.421346 2.794568 2.409400 1.385666 0.000000 31 C 3.716292 2.449660 1.429795 2.451310 3.716040 32 H 12.404394 13.651642 13.869169 12.874512 11.548960 33 H 9.507964 10.865355 11.434780 10.756620 9.385199 34 H 9.075725 10.359420 10.715428 9.865203 8.511090 35 H 11.442437 12.487434 12.380156 11.206345 10.036856 36 H 6.238278 7.313013 7.308034 6.227195 4.928870 37 H 2.884771 4.214429 5.254590 5.292923 4.304728 38 H 1.084902 2.131892 3.387029 3.880519 3.411655 39 H 2.150058 1.084823 2.159223 3.414706 3.879361 40 H 3.880736 3.414530 2.159855 1.085001 2.150010 41 H 3.400353 3.879116 3.396978 2.147501 1.084625 42 H 8.187096 9.344898 9.494565 8.522671 7.240339 43 H 7.644477 8.908480 9.317009 8.560245 7.238721 31 32 33 34 35 31 C 0.000000 32 H 15.225869 0.000000 33 H 12.855658 4.165218 0.000000 34 H 12.105073 4.944432 3.522237 0.000000 35 H 13.601586 5.509142 6.989580 4.269021 0.000000 36 H 8.625690 6.675170 5.405823 4.530827 5.889855 37 H 6.585575 10.660805 7.242108 7.084554 10.274020 38 H 4.579465 12.401475 9.221334 9.005504 11.731346 39 H 2.671466 14.534945 11.577146 11.189106 13.478666 40 H 2.673324 13.221340 11.397395 10.367973 11.309881 41 H 4.595744 10.806372 8.966692 7.931108 9.131239 42 H 10.819093 4.593591 3.831025 4.509724 6.116946 43 H 10.694504 5.155685 2.776597 4.420652 7.173992 36 37 38 39 40 36 H 0.000000 37 H 5.538294 0.000000 38 H 6.583970 2.227419 0.000000 39 H 8.310463 4.662903 2.456699 0.000000 40 H 6.561023 6.316835 4.965450 4.308405 0.000000 41 H 4.133029 4.786890 4.305230 4.963926 2.482801 42 H 2.687649 6.994163 8.320970 10.254020 8.897788 43 H 3.386128 5.993202 7.552774 9.701223 9.131428 41 42 43 41 H 0.000000 42 H 6.552707 0.000000 43 H 6.779686 1.784325 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398010 0.0578205 0.0549585 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1600317822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1152640739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000626 -0.000230 -0.000220 Rot= 1.000000 0.000001 -0.000007 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2869 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2312 24. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105641 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002951 0.000013616 -0.000006081 2 9 0.000001085 0.000011680 0.000002834 3 9 -0.000010995 -0.000045135 -0.000008552 4 8 0.000039864 0.000037293 -0.000018409 5 1 -0.000044277 -0.000005186 0.000015761 6 7 0.000069245 -0.000000123 0.000015369 7 7 0.000063011 0.000016072 0.000020531 8 7 -0.000025483 0.000018378 0.000000666 9 7 -0.000011329 -0.000007916 0.000014674 10 7 0.000063399 0.000004998 -0.000008446 11 6 -0.000102992 -0.000010774 0.000002861 12 6 -0.000016279 -0.000010001 -0.000013467 13 6 0.000005189 0.000011767 -0.000007660 14 6 -0.000058966 -0.000059401 0.000015237 15 6 0.000013150 0.000048155 -0.000031349 16 6 -0.000008510 -0.000036262 -0.000010286 17 6 0.000010999 0.000033649 0.000023685 18 6 -0.000012395 -0.000020820 -0.000011123 19 6 -0.000026414 -0.000013315 -0.000040442 20 6 0.000062066 -0.000010504 0.000062292 21 6 0.000022999 -0.000000725 -0.000003112 22 6 0.000015322 -0.000014814 0.000004605 23 6 0.000004172 -0.000010074 0.000017708 24 6 -0.000000182 0.000018333 -0.000020523 25 6 0.000010479 -0.000001402 -0.000010351 26 6 -0.000015673 0.000009288 0.000011692 27 6 0.000011387 0.000001790 -0.000023693 28 6 0.000052197 0.000012532 -0.000002223 29 6 0.000010780 -0.000016939 -0.000000259 30 6 -0.000006810 0.000009405 0.000005840 31 6 -0.000121482 -0.000013864 0.000012563 32 1 0.000003115 0.000000323 0.000000131 33 1 -0.000000900 -0.000008561 -0.000006395 34 1 0.000007686 0.000001892 -0.000007572 35 1 0.000003810 0.000012995 -0.000002963 36 1 -0.000006671 0.000009067 0.000001077 37 1 0.000004627 -0.000000120 -0.000002854 38 1 -0.000001111 -0.000009731 -0.000001587 39 1 0.000001040 -0.000004071 0.000005666 40 1 0.000000222 0.000006027 0.000002649 41 1 0.000000811 0.000000244 -0.000000838 42 1 -0.000010180 0.000025586 0.000008959 43 1 0.000006946 -0.000003350 -0.000006614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121482 RMS 0.000025491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106760 RMS 0.000018073 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.15D-07 DEPred=-3.97D-07 R= 5.41D-01 Trust test= 5.41D-01 RLast= 8.76D-03 DXMaxT set to 3.81D-01 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00339 0.00387 0.00965 0.01162 0.01244 Eigenvalues --- 0.01346 0.01484 0.01547 0.01692 0.01791 Eigenvalues --- 0.01799 0.01835 0.01908 0.02023 0.02060 Eigenvalues --- 0.02064 0.02106 0.02123 0.02130 0.02139 Eigenvalues --- 0.02165 0.02166 0.02167 0.02197 0.02200 Eigenvalues --- 0.02212 0.02258 0.02278 0.02296 0.02358 Eigenvalues --- 0.02449 0.02503 0.02510 0.02824 0.03286 Eigenvalues --- 0.04424 0.05393 0.05520 0.06113 0.07362 Eigenvalues --- 0.08004 0.08453 0.09227 0.11989 0.12892 Eigenvalues --- 0.15682 0.15790 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16057 0.16074 Eigenvalues --- 0.16198 0.16778 0.19385 0.22041 0.22325 Eigenvalues --- 0.22809 0.23020 0.23544 0.23562 0.23695 Eigenvalues --- 0.24008 0.24145 0.24793 0.24962 0.24980 Eigenvalues --- 0.25055 0.25167 0.25617 0.25894 0.26474 Eigenvalues --- 0.26859 0.28433 0.29639 0.33182 0.34223 Eigenvalues --- 0.34383 0.34837 0.34900 0.35099 0.35271 Eigenvalues --- 0.35305 0.35343 0.35384 0.35539 0.35728 Eigenvalues --- 0.35761 0.35872 0.36105 0.36358 0.37311 Eigenvalues --- 0.40429 0.41047 0.41560 0.42293 0.42536 Eigenvalues --- 0.43224 0.43900 0.44324 0.45388 0.45483 Eigenvalues --- 0.46377 0.46519 0.46703 0.46922 0.48115 Eigenvalues --- 0.48648 0.49582 0.51502 0.52106 0.52248 Eigenvalues --- 0.53840 0.54066 0.55468 0.55753 0.56804 Eigenvalues --- 0.59931 0.66497 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.20158696D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76045 0.90712 -0.22962 -0.32428 -0.08970 RFO-DIIS coefs: -0.02058 -0.00975 0.00635 Iteration 1 RMS(Cart)= 0.00160327 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35904 -0.00001 0.00016 -0.00012 0.00005 3.35909 R2 3.18234 0.00001 -0.00009 0.00004 -0.00005 3.18229 R3 2.55199 -0.00001 0.00003 -0.00003 -0.00000 2.55199 R4 2.60006 -0.00003 -0.00001 -0.00002 -0.00003 2.60003 R5 1.82745 0.00004 -0.00014 0.00015 0.00001 1.82746 R6 2.66613 -0.00003 0.00036 -0.00028 0.00008 2.66620 R7 2.56890 -0.00000 0.00006 -0.00003 0.00002 2.56892 R8 2.49557 -0.00002 -0.00008 0.00008 -0.00000 2.49557 R9 2.55402 -0.00001 -0.00007 0.00008 0.00001 2.55403 R10 2.49499 0.00000 -0.00002 0.00001 -0.00002 2.49497 R11 2.54391 0.00002 0.00003 -0.00002 0.00001 2.54392 R12 2.71913 -0.00002 0.00001 -0.00003 -0.00002 2.71911 R13 2.53766 -0.00000 0.00004 -0.00002 0.00002 2.53768 R14 2.52668 -0.00003 0.00009 -0.00010 -0.00001 2.52667 R15 2.19764 -0.00002 0.00003 -0.00003 -0.00000 2.19764 R16 2.04379 0.00000 -0.00005 0.00005 -0.00000 2.04379 R17 2.04015 0.00000 -0.00006 0.00006 0.00000 2.04016 R18 2.92876 -0.00001 0.00002 0.00005 0.00007 2.92883 R19 2.05528 0.00002 -0.00004 0.00006 0.00002 2.05530 R20 2.06439 0.00000 -0.00006 0.00005 -0.00000 2.06438 R21 2.94868 -0.00002 -0.00012 -0.00004 -0.00016 2.94852 R22 2.79011 -0.00001 -0.00005 0.00005 -0.00000 2.79011 R23 2.64010 0.00001 -0.00005 0.00003 -0.00002 2.64008 R24 2.63699 -0.00006 0.00003 -0.00004 -0.00001 2.63698 R25 2.62391 0.00001 0.00001 0.00002 0.00003 2.62394 R26 2.04769 -0.00000 -0.00003 0.00003 0.00000 2.04769 R27 2.64161 -0.00002 0.00013 -0.00015 -0.00002 2.64160 R28 2.61783 -0.00001 0.00004 -0.00004 0.00000 2.61783 R29 2.06103 0.00001 -0.00004 0.00004 0.00000 2.06104 R30 2.58840 0.00003 -0.00014 0.00013 -0.00001 2.58840 R31 2.60984 -0.00001 -0.00001 -0.00002 -0.00003 2.60981 R32 2.04984 0.00001 0.00000 0.00000 0.00001 2.04985 R33 2.65685 0.00001 0.00000 0.00003 0.00003 2.65688 R34 2.04537 -0.00000 -0.00001 0.00001 0.00000 2.04537 R35 2.77624 -0.00001 0.00008 -0.00010 -0.00002 2.77622 R36 2.64927 -0.00000 0.00005 -0.00005 0.00000 2.64927 R37 2.65102 0.00001 0.00003 -0.00003 0.00000 2.65103 R38 2.62073 -0.00002 0.00001 -0.00001 -0.00000 2.62073 R39 2.05017 0.00001 -0.00007 0.00007 -0.00000 2.05017 R40 2.64902 0.00000 0.00003 -0.00003 -0.00000 2.64902 R41 2.05002 0.00001 -0.00004 0.00004 -0.00000 2.05002 R42 2.65071 -0.00001 0.00004 -0.00004 0.00000 2.65071 R43 2.70192 0.00002 -0.00009 0.00010 0.00000 2.70192 R44 2.61853 -0.00000 -0.00003 0.00003 -0.00000 2.61853 R45 2.05035 0.00001 -0.00003 0.00003 0.00000 2.05035 R46 2.04964 0.00000 -0.00003 0.00003 -0.00000 2.04964 A1 1.55084 -0.00000 -0.00004 0.00003 -0.00002 1.55082 A2 1.90307 -0.00001 0.00009 -0.00018 -0.00008 1.90298 A3 1.78722 0.00000 -0.00028 0.00028 -0.00001 1.78722 A4 1.78476 -0.00002 -0.00026 0.00024 -0.00002 1.78474 A5 1.91692 0.00001 0.00010 -0.00008 0.00002 1.91695 A6 2.11049 -0.00003 -0.00010 0.00007 -0.00004 2.11045 A7 2.24799 0.00002 -0.00002 0.00001 -0.00001 2.24799 A8 1.95515 0.00000 -0.00000 -0.00000 -0.00000 1.95515 A9 2.01092 0.00001 0.00033 -0.00031 0.00002 2.01094 A10 2.15098 -0.00001 -0.00016 0.00014 -0.00002 2.15096 A11 2.12125 -0.00001 -0.00017 0.00017 -0.00000 2.12125 A12 1.92484 -0.00001 0.00011 -0.00012 -0.00001 1.92482 A13 2.21990 -0.00001 0.00001 0.00001 0.00002 2.21992 A14 2.13845 0.00001 -0.00012 0.00011 -0.00001 2.13844 A15 1.92933 -0.00001 0.00002 -0.00004 -0.00002 1.92931 A16 1.88092 0.00001 -0.00007 0.00004 -0.00002 1.88089 A17 1.91706 0.00000 0.00016 -0.00010 0.00005 1.91711 A18 1.92930 -0.00002 0.00005 -0.00014 -0.00009 1.92921 A19 1.88990 0.00002 -0.00006 0.00016 0.00009 1.88999 A20 1.91754 0.00000 -0.00009 0.00009 -0.00000 1.91753 A21 1.82788 0.00004 -0.00004 0.00009 0.00004 1.82793 A22 1.95609 0.00001 0.00029 -0.00024 0.00005 1.95614 A23 1.95944 0.00000 -0.00031 0.00024 -0.00007 1.95937 A24 1.90687 -0.00005 -0.00012 -0.00010 -0.00023 1.90665 A25 1.93978 -0.00003 -0.00026 -0.00005 -0.00031 1.93947 A26 1.87420 0.00004 0.00042 0.00006 0.00048 1.87468 A27 2.08518 0.00006 0.00017 -0.00009 0.00008 2.08526 A28 2.12780 -0.00009 -0.00013 0.00003 -0.00010 2.12770 A29 2.06557 0.00002 -0.00005 0.00005 0.00000 2.06557 A30 2.07232 -0.00003 0.00016 -0.00014 0.00002 2.07234 A31 2.13409 0.00002 -0.00009 0.00005 -0.00003 2.13406 A32 2.07513 0.00001 -0.00005 0.00007 0.00002 2.07515 A33 2.06531 0.00000 -0.00005 0.00004 -0.00001 2.06530 A34 2.09064 -0.00002 0.00020 -0.00018 0.00002 2.09066 A35 2.12642 0.00002 -0.00016 0.00016 0.00000 2.12642 A36 2.07771 -0.00001 -0.00003 -0.00001 -0.00004 2.07767 A37 2.06165 0.00002 -0.00006 0.00009 0.00004 2.06169 A38 2.14298 -0.00001 0.00009 -0.00008 0.00001 2.14299 A39 2.07610 0.00001 0.00011 -0.00005 0.00006 2.07616 A40 2.04797 -0.00004 -0.00004 0.00001 -0.00003 2.04794 A41 2.08961 0.00005 0.00007 -0.00000 0.00006 2.08968 A42 2.14451 -0.00001 -0.00004 0.00000 -0.00004 2.14447 A43 2.22125 0.00003 -0.00012 0.00014 0.00002 2.22127 A44 2.04733 -0.00001 0.00009 -0.00005 0.00003 2.04736 A45 2.01458 -0.00002 0.00003 -0.00009 -0.00005 2.01453 A46 1.96840 0.00000 -0.00001 0.00001 -0.00000 1.96840 A47 2.19503 0.00002 -0.00002 0.00007 0.00006 2.19508 A48 2.11827 -0.00002 0.00003 -0.00008 -0.00005 2.11821 A49 1.95179 -0.00001 0.00011 -0.00008 0.00003 1.95182 A50 2.10191 0.00000 -0.00006 0.00004 -0.00002 2.10189 A51 2.22936 0.00001 -0.00005 0.00004 -0.00001 2.22936 A52 1.99851 0.00001 -0.00006 0.00005 -0.00001 1.99850 A53 2.09950 -0.00001 0.00009 -0.00009 -0.00000 2.09950 A54 2.18508 0.00000 -0.00003 0.00004 0.00001 2.18510 A55 2.12070 -0.00000 -0.00002 0.00001 -0.00001 2.12068 A56 2.07899 0.00001 0.00001 -0.00000 0.00001 2.07900 A57 2.08350 -0.00000 0.00001 -0.00001 0.00000 2.08350 A58 2.10352 0.00000 0.00000 -0.00001 -0.00000 2.10351 A59 2.10805 -0.00000 0.00006 -0.00003 0.00002 2.10807 A60 2.07155 -0.00000 -0.00006 0.00004 -0.00002 2.07153 A61 2.08754 0.00001 -0.00005 0.00006 0.00000 2.08755 A62 2.10137 -0.00000 -0.00002 0.00001 -0.00001 2.10136 A63 2.09426 -0.00000 0.00008 -0.00007 0.00001 2.09427 A64 2.10053 -0.00000 0.00008 -0.00007 0.00001 2.10054 A65 2.09071 0.00000 -0.00006 0.00005 -0.00001 2.09070 A66 2.09194 0.00000 -0.00002 0.00003 0.00000 2.09195 A67 2.08666 0.00000 -0.00006 0.00005 -0.00001 2.08665 A68 2.09374 -0.00000 0.00008 -0.00007 0.00001 2.09375 A69 2.10279 -0.00000 -0.00002 0.00002 -0.00000 2.10278 A70 2.10461 -0.00000 0.00002 -0.00002 0.00000 2.10461 A71 2.07943 0.00000 0.00003 -0.00003 0.00001 2.07943 A72 2.09915 0.00000 -0.00006 0.00005 -0.00001 2.09913 A73 3.14176 0.00000 0.00001 0.00002 0.00004 3.14180 A74 3.13984 0.00011 0.00090 0.00107 0.00197 3.14181 D1 -0.00802 -0.00000 0.00022 -0.00038 -0.00016 -0.00818 D2 3.07531 -0.00001 0.00026 -0.00036 -0.00009 3.07522 D3 0.00111 0.00000 -0.00040 0.00054 0.00014 0.00126 D4 3.12728 0.00000 -0.00016 0.00024 0.00008 3.12737 D5 -2.87994 -0.00000 0.00069 -0.00073 -0.00004 -2.87998 D6 -0.81465 -0.00004 0.00067 -0.00093 -0.00025 -0.81490 D7 1.29652 0.00001 0.00121 -0.00085 0.00036 1.29688 D8 0.00275 0.00004 0.00053 -0.00003 0.00050 0.00324 D9 3.13572 -0.00000 0.00012 -0.00017 -0.00004 3.13568 D10 -0.01041 -0.00003 -0.00030 -0.00001 -0.00031 -0.01072 D11 3.13067 -0.00002 0.00000 -0.00011 -0.00010 3.13057 D12 -0.01205 0.00002 0.00030 -0.00006 0.00024 -0.01182 D13 -3.03117 0.00002 0.00043 -0.00001 0.00041 -3.03075 D14 0.00576 -0.00004 -0.00052 0.00006 -0.00046 0.00529 D15 -3.12738 0.00000 -0.00012 0.00019 0.00007 -3.12731 D16 0.01488 0.00000 0.00001 0.00005 0.00006 0.01494 D17 -3.12623 -0.00001 -0.00028 0.00014 -0.00014 -3.12636 D18 3.02159 0.00000 -0.00014 -0.00000 -0.00014 3.02144 D19 -0.11952 -0.00001 -0.00043 0.00009 -0.00034 -0.11986 D20 1.75598 -0.00002 0.00002 -0.00030 -0.00028 1.75570 D21 -0.35414 0.00001 -0.00001 -0.00013 -0.00014 -0.35428 D22 -2.44276 -0.00000 0.00005 -0.00020 -0.00015 -2.44291 D23 -1.23761 -0.00002 0.00017 -0.00024 -0.00007 -1.23767 D24 2.93546 0.00000 0.00014 -0.00007 0.00008 2.93553 D25 0.84683 -0.00000 0.00020 -0.00014 0.00007 0.84690 D26 0.01294 0.00000 0.00004 0.00010 0.00014 0.01307 D27 -3.07329 0.00000 -0.00000 0.00007 0.00006 -3.07323 D28 -0.01230 -0.00000 -0.00035 0.00033 -0.00002 -0.01232 D29 -3.14022 -0.00000 -0.00015 -0.00000 -0.00016 -3.14038 D30 1.20762 0.00001 0.00083 -0.00006 0.00078 1.20840 D31 -0.89078 0.00001 0.00057 0.00023 0.00080 -0.88998 D32 -2.95586 0.00002 0.00029 0.00026 0.00055 -2.95532 D33 -2.99448 -0.00000 0.00079 -0.00012 0.00067 -2.99380 D34 1.19030 -0.00000 0.00053 0.00017 0.00070 1.19101 D35 -0.87477 0.00001 0.00025 0.00020 0.00044 -0.87433 D36 -0.89314 0.00000 0.00067 -0.00000 0.00067 -0.89247 D37 -2.99155 -0.00000 0.00041 0.00029 0.00070 -2.99085 D38 1.22656 0.00001 0.00013 0.00031 0.00044 1.22700 D39 -0.08396 0.00000 -0.00032 -0.00015 -0.00047 -0.08443 D40 -3.12051 0.00001 -0.00014 -0.00012 -0.00026 -3.12076 D41 1.93389 0.00002 -0.00027 -0.00025 -0.00052 1.93337 D42 -1.10266 0.00003 -0.00009 -0.00022 -0.00031 -1.10296 D43 -2.24367 -0.00003 -0.00041 -0.00034 -0.00075 -2.24441 D44 1.00297 -0.00002 -0.00022 -0.00031 -0.00053 1.00244 D45 0.14203 0.00001 0.00061 0.00031 0.00093 0.14296 D46 -3.00715 0.00001 0.00029 0.00021 0.00050 -3.00665 D47 -1.89881 -0.00002 0.00104 0.00008 0.00112 -1.89768 D48 1.23519 -0.00003 0.00072 -0.00002 0.00070 1.23589 D49 2.29969 0.00004 0.00108 0.00021 0.00128 2.30097 D50 -0.84950 0.00004 0.00075 0.00011 0.00086 -0.84864 D51 -3.06633 0.00001 -0.00005 0.00009 0.00004 -3.06629 D52 0.01288 0.00000 0.00041 -0.00025 0.00016 0.01303 D53 -0.02604 -0.00001 -0.00024 0.00006 -0.00017 -0.02622 D54 3.05317 -0.00001 0.00022 -0.00028 -0.00006 3.05311 D55 0.01847 -0.00000 0.00038 -0.00046 -0.00008 0.01839 D56 3.10959 -0.00000 0.00013 -0.00023 -0.00011 3.10949 D57 -3.01922 0.00000 0.00055 -0.00042 0.00013 -3.01909 D58 0.07191 0.00000 0.00030 -0.00020 0.00010 0.07201 D59 3.13621 0.00000 0.00052 -0.00057 -0.00006 3.13615 D60 -0.04874 0.00000 0.00001 0.00016 0.00017 -0.04857 D61 0.05486 0.00000 0.00007 -0.00024 -0.00017 0.05469 D62 -3.13009 0.00001 -0.00043 0.00049 0.00006 -3.13003 D63 -3.10503 0.00000 -0.00035 0.00049 0.00014 -3.10490 D64 0.07951 -0.00000 -0.00043 0.00037 -0.00006 0.07946 D65 0.08053 -0.00000 0.00017 -0.00026 -0.00009 0.08044 D66 -3.01811 -0.00001 0.00009 -0.00037 -0.00029 -3.01839 D67 -0.03528 -0.00000 -0.00012 0.00014 0.00001 -0.03526 D68 3.06125 0.00000 -0.00004 0.00026 0.00022 3.06147 D69 3.04934 -0.00000 -0.00038 0.00032 -0.00005 3.04929 D70 -0.04063 0.00000 -0.00012 0.00009 -0.00002 -0.04065 D71 0.06407 -0.00000 -0.00078 0.00006 -0.00072 0.06334 D72 -3.14044 -0.00000 -0.00073 0.00009 -0.00065 -3.14109 D73 -3.07006 0.00000 -0.00046 0.00016 -0.00031 -3.07036 D74 0.00862 0.00000 -0.00041 0.00019 -0.00023 0.00839 D75 0.00608 -0.00000 0.00052 -0.00063 -0.00010 0.00598 D76 3.13323 0.00000 0.00031 -0.00028 0.00004 3.13327 D77 -3.11870 -0.00000 0.00026 -0.00030 -0.00003 -3.11873 D78 0.00845 -0.00000 0.00005 0.00005 0.00011 0.00856 D79 -2.97920 -0.00001 -0.00042 -0.00025 -0.00067 -2.97986 D80 0.15945 -0.00001 -0.00049 -0.00019 -0.00068 0.15877 D81 0.17761 -0.00001 -0.00020 -0.00062 -0.00082 0.17680 D82 -2.96692 -0.00001 -0.00027 -0.00056 -0.00083 -2.96775 D83 -3.14001 -0.00000 -0.00011 0.00005 -0.00006 -3.14006 D84 0.01447 -0.00000 -0.00013 0.00003 -0.00011 0.01436 D85 0.00453 -0.00000 -0.00004 -0.00001 -0.00004 0.00449 D86 -3.12417 -0.00000 -0.00006 -0.00003 -0.00010 -3.12427 D87 3.14006 0.00000 0.00010 -0.00004 0.00006 3.14013 D88 0.00095 -0.00000 0.00013 -0.00010 0.00003 0.00098 D89 -0.00441 0.00000 0.00003 0.00002 0.00005 -0.00436 D90 3.13966 0.00000 0.00006 -0.00004 0.00002 3.13968 D91 -0.00159 0.00000 0.00003 -0.00001 0.00002 -0.00157 D92 -3.13892 -0.00000 -0.00001 -0.00001 -0.00002 -3.13894 D93 3.12738 0.00000 0.00005 0.00002 0.00007 3.12746 D94 -0.00995 -0.00000 0.00002 0.00002 0.00003 -0.00991 D95 -0.00153 -0.00000 -0.00001 0.00000 -0.00001 -0.00154 D96 -3.14126 -0.00001 -0.00003 -0.00003 -0.00006 -3.14132 D97 3.13581 -0.00000 0.00002 0.00001 0.00003 3.13584 D98 -0.00391 -0.00000 0.00001 -0.00003 -0.00002 -0.00393 D99 0.00166 0.00000 0.00001 0.00001 0.00002 0.00168 D100 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D101 3.14138 0.00001 0.00002 0.00005 0.00007 3.14145 D102 -0.00202 0.00000 0.00001 0.00004 0.00005 -0.00197 D103 0.00133 -0.00000 -0.00002 -0.00002 -0.00004 0.00129 D104 3.14042 -0.00000 -0.00004 0.00004 -0.00001 3.14041 D105 -3.13844 -0.00000 -0.00001 -0.00001 -0.00002 -3.13846 D106 0.00065 0.00000 -0.00004 0.00005 0.00001 0.00066 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.007013 0.000006 NO RMS Displacement 0.001603 0.000004 NO Predicted change in Energy=-3.275596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171943 5.336431 7.759555 2 9 0 -0.070108 7.413543 1.240770 3 9 0 2.958744 10.136869 4.858879 4 8 0 2.662314 5.908539 5.074711 5 1 0 1.713524 5.734115 5.007197 6 7 0 4.857117 6.185775 1.576176 7 7 0 4.829034 8.202310 2.602517 8 7 0 4.673262 7.206623 3.503063 9 7 0 1.854401 7.718356 8.777990 10 7 0 -0.038869 9.146060 15.997265 11 6 0 4.938469 7.538321 1.466607 12 6 0 4.681482 6.016461 2.874046 13 6 0 4.379323 7.495832 4.881598 14 6 0 2.868626 7.301149 5.167951 15 6 0 2.038513 8.089299 4.107649 16 6 0 1.297938 7.386905 3.153715 17 6 0 0.638108 8.101061 2.162443 18 6 0 0.649064 9.498492 2.129084 19 6 0 1.415794 10.187277 3.054692 20 6 0 2.107318 9.478974 4.001389 21 6 0 2.506157 7.832601 6.496903 22 6 0 2.165923 7.108700 7.622740 23 6 0 1.763957 5.494313 9.385737 24 6 0 1.637592 6.842361 9.764574 25 6 0 1.281704 7.314171 11.109576 26 6 0 1.236151 6.439803 12.204483 27 6 0 0.895856 6.906888 13.465168 28 6 0 0.597414 8.264913 13.643329 29 6 0 0.643492 9.149381 12.555602 30 6 0 0.984555 8.671870 11.300321 31 6 0 0.246433 8.750690 14.941464 32 1 0 5.090520 8.048784 0.525327 33 1 0 4.557750 5.081431 3.399359 34 1 0 1.267197 6.304065 3.127543 35 1 0 0.016930 10.000246 1.395478 36 1 0 2.509751 8.910353 6.619720 37 1 0 1.616909 4.616575 10.001743 38 1 0 1.477248 5.388680 12.086061 39 1 0 0.863619 6.228996 14.311492 40 1 0 0.411171 10.199247 12.700638 41 1 0 1.022697 9.345318 10.450954 42 1 0 4.674883 8.524452 5.075238 43 1 0 4.941092 6.819772 5.530251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.199704 0.000000 3 F 5.663672 5.448042 0.000000 4 O 2.788576 4.942698 4.244200 0.000000 5 H 2.818470 4.493083 4.577862 0.967049 0.000000 6 N 6.794536 5.088955 5.476413 4.139296 4.675263 7 N 6.470583 5.145688 3.511648 4.008468 4.645523 8 N 5.279388 5.259310 3.655702 2.863392 3.631908 9 N 2.609906 7.785007 4.735844 4.200290 4.263325 10 N 9.341351 14.857885 11.577178 11.708122 11.640182 11 C 7.218253 5.015218 4.709487 4.566781 5.117735 12 C 5.534295 5.215078 4.887244 2.988581 3.665901 13 C 4.221158 5.749768 2.998940 2.346255 3.197798 14 C 3.325943 4.906275 2.853937 1.410894 1.953381 15 C 4.575205 3.622420 2.367216 2.465776 2.541987 16 C 5.116843 2.351939 3.637054 2.781603 2.517900 17 C 6.428335 1.350456 4.098857 4.169637 3.853775 18 C 7.165481 2.377672 3.632344 5.061389 4.856660 19 C 6.799868 3.632054 2.374516 4.893045 4.871506 20 C 5.593626 4.077770 1.375878 3.769357 3.897524 21 C 2.817242 5.868534 2.863147 2.397714 2.692793 22 C 1.777552 6.769217 4.175800 2.859938 2.989183 23 C 1.683997 8.566663 6.593427 4.423072 4.385391 24 C 2.563875 8.711930 6.055169 4.890490 4.885346 25 C 3.990818 9.961456 7.060546 6.348345 6.318392 26 C 4.674454 11.084109 8.401995 7.290392 7.247537 27 C 6.053822 12.272966 9.421067 8.632314 8.577951 28 C 6.758250 12.449654 9.286909 9.123460 9.068264 29 C 6.314809 11.469428 8.097844 8.398954 8.353887 30 C 5.007202 10.192658 6.894623 7.014920 6.983209 31 C 8.181966 13.769429 10.532646 10.548323 10.485310 32 H 8.258874 5.248568 5.261581 5.583344 6.070334 33 H 4.976787 5.613851 5.499497 2.661502 3.331781 34 H 4.817718 2.565003 4.533127 2.427809 2.014237 35 H 8.179042 2.592787 4.546216 6.105480 5.841474 36 H 3.766465 6.150546 2.192372 3.379529 3.650027 37 H 2.419435 9.350065 7.663108 5.199778 5.118957 38 H 4.382236 11.140679 8.773386 7.129773 7.091225 39 H 6.740643 13.157461 10.440926 9.415738 9.356129 40 H 7.152734 11.803404 8.245436 9.035075 8.990137 41 H 4.963423 9.473831 5.970439 6.588155 6.569058 42 H 4.861455 6.200984 2.364706 3.300521 4.069430 43 H 3.852049 6.623016 3.922191 2.496136 3.445205 6 7 8 9 10 6 N 0.000000 7 N 2.262869 0.000000 8 N 2.188339 1.351533 0.000000 9 N 7.951807 6.871618 6.002725 0.000000 10 N 15.514567 14.283082 13.493357 7.598733 0.000000 11 C 1.359413 1.320283 2.080267 7.937267 15.443405 12 C 1.320599 2.207586 1.346185 6.763534 14.293180 13 C 3.587527 2.428078 1.438888 4.648293 12.074839 14 C 4.254292 3.352125 2.457132 3.772943 11.363595 15 C 4.239845 3.172570 2.843685 4.688666 12.115909 16 C 4.074199 3.665699 3.398141 5.661447 13.032209 17 C 4.670340 4.215185 4.345084 6.737307 13.890739 18 C 5.384005 4.401861 4.830596 6.987824 13.889706 19 C 5.480943 3.974263 4.438067 6.248527 13.065618 20 C 4.928308 3.315789 3.463522 5.097025 12.190898 21 C 5.696719 4.549581 3.748503 2.375120 9.922661 22 C 6.682459 5.787123 4.823700 1.342881 8.896326 23 C 8.428226 7.920860 6.782471 2.307358 7.765163 24 C 8.823056 7.958004 6.968106 1.337056 6.853028 25 C 10.244149 9.259720 8.329062 2.434674 5.384165 26 C 11.231065 10.402547 9.387036 3.709148 4.830601 27 C 12.552280 11.625197 10.658433 4.852518 3.507010 28 C 12.964724 11.824131 10.979869 5.054727 2.592738 29 C 12.127877 10.838801 10.097615 4.217165 3.508657 30 C 10.758086 9.521151 8.749329 2.833368 4.830480 31 C 14.368998 13.173859 12.361957 6.452881 1.162941 32 H 2.151641 2.099205 3.122539 8.870631 16.336937 33 H 2.152486 3.232404 2.130854 6.571997 14.012757 34 H 3.912578 4.070095 3.543573 5.854279 13.244338 35 H 6.165246 5.276918 5.824747 7.942595 14.626857 36 H 6.194416 4.692368 4.158969 2.551171 9.720565 37 H 9.162507 8.827446 7.634297 3.342905 7.694421 38 H 11.068721 10.444549 9.337413 4.063615 5.631521 39 H 13.346842 12.518730 11.501795 5.815452 3.487919 40 H 12.634400 11.201666 10.569608 4.860545 3.489913 41 H 10.170899 8.797309 8.134731 2.477407 5.650504 42 H 4.212607 2.498377 2.051441 4.723906 11.912033 43 H 4.005461 3.239691 2.081076 4.569784 11.822437 11 12 13 14 15 11 C 0.000000 12 C 2.088776 0.000000 13 C 3.460724 2.511992 0.000000 14 C 4.247404 3.193567 1.549873 0.000000 15 C 3.960861 3.578228 2.535861 1.560291 0.000000 16 C 4.015312 3.661243 3.534456 2.555692 1.397068 17 C 4.392490 4.604434 4.664418 3.827290 2.396894 18 C 4.762367 5.379582 5.049932 4.357693 2.798413 19 C 4.684893 5.300288 4.400451 3.860870 2.428582 20 C 4.266928 4.459397 3.141597 2.585223 1.395429 21 C 5.595232 4.599511 2.496273 1.476462 2.448086 22 C 6.765321 5.483714 3.544415 2.560629 3.651531 23 C 8.773147 7.154488 5.579739 4.719604 5.887915 24 C 8.957477 7.578044 5.638047 4.780677 5.806582 25 C 10.315475 9.003694 6.958158 6.149911 7.085236 26 C 11.411217 9.955228 8.038617 7.274591 8.302008 27 C 12.677022 11.282540 9.282192 8.537628 9.500892 28 C 12.947790 11.735102 9.574041 8.827190 9.645559 29 C 12.000339 10.947743 8.693733 7.933762 8.627733 30 C 10.659282 9.577086 7.355782 6.560074 7.292788 31 C 14.319804 13.144133 10.947893 10.222457 11.000934 32 H 1.081526 3.132750 4.448443 5.200934 4.706316 33 H 3.149093 1.079604 2.838696 3.302757 3.986916 34 H 4.214302 3.435742 3.765946 2.778851 2.177751 35 H 5.503424 6.309893 6.120098 5.445075 3.885150 36 H 5.859668 5.207792 2.918431 2.196808 2.684529 37 H 9.613423 7.883867 6.491297 5.669152 6.854044 38 H 11.374261 9.773559 8.047759 7.311206 8.441767 39 H 13.539195 12.059703 10.143370 9.421991 10.438368 40 H 12.400823 11.501877 9.175624 8.436791 8.996644 41 H 9.965792 9.048621 6.760568 5.957870 6.545762 42 H 3.750220 3.336961 1.087618 2.183491 2.841836 43 H 4.126684 2.787137 1.092425 2.158264 3.472818 16 17 18 19 20 16 C 0.000000 17 C 1.388530 0.000000 18 C 2.435099 1.397872 0.000000 19 C 2.804600 2.398583 1.385298 0.000000 20 C 2.398000 2.727443 2.373271 1.369720 0.000000 21 C 3.582646 4.727497 5.030093 4.310709 3.016158 22 C 4.561029 5.756201 6.179986 5.559442 4.328489 23 C 6.529714 7.761356 8.362742 7.888425 6.707206 24 C 6.641939 7.770180 8.144503 7.500678 6.355050 25 C 7.956210 9.004699 9.263948 8.553004 7.476251 26 C 9.100396 10.196077 10.545801 9.889110 8.791259 27 C 10.330448 11.368557 11.631171 10.927457 9.881618 28 C 10.549580 11.482128 11.580252 10.792797 9.834671 29 C 9.588019 10.445897 10.432363 9.588585 8.684812 30 C 8.253275 9.162242 9.214525 8.394810 7.428756 31 C 11.912875 12.801516 12.840499 12.030234 11.121084 32 H 4.661564 4.744139 4.939657 4.947166 4.798744 33 H 4.000241 5.100169 6.033395 6.005027 5.070054 34 H 1.083592 2.134565 3.403436 3.886737 3.398450 35 H 3.400284 2.140327 1.090655 2.178254 3.381156 36 H 3.975246 4.901563 4.896313 3.941662 2.709416 37 H 7.394049 8.634485 9.313893 8.907002 7.738713 38 H 9.154882 10.321791 10.803604 10.227216 9.082368 39 H 11.226103 12.294507 12.615337 11.945227 10.881515 40 H 9.991965 10.747439 10.597425 9.698128 8.892279 41 H 7.560479 8.390203 8.331662 7.454403 6.541495 42 H 4.048459 4.995917 5.082893 4.179624 2.942220 43 H 4.386586 5.612443 6.096310 5.467743 4.176010 21 22 23 24 25 21 C 0.000000 22 C 1.381050 0.000000 23 C 3.789961 2.424042 0.000000 24 C 3.523159 2.222053 1.405959 0.000000 25 C 4.800501 3.603066 2.552661 1.469113 0.000000 26 C 6.010762 4.722739 3.019580 2.505267 1.401932 27 C 7.211569 5.982288 4.403491 3.774750 2.421481 28 C 7.409561 6.328075 5.211923 4.260325 2.791427 29 C 6.473891 5.551153 4.966187 3.755052 2.422045 30 C 5.108079 4.166981 3.790775 2.476304 1.402864 31 C 8.789757 7.742369 6.616115 5.690099 4.221224 32 H 6.510406 7.733712 9.802968 9.936893 11.272669 33 H 4.623067 5.260001 6.619098 7.221091 8.669778 34 H 3.901799 4.654239 6.329886 6.669118 8.045706 35 H 6.076140 7.194303 9.338082 9.090685 10.157675 36 H 1.084734 2.090508 4.458295 3.863594 4.920844 37 H 4.839162 3.488805 1.082364 2.238482 2.935419 38 H 6.186282 4.832595 2.717557 2.743757 2.167782 39 H 8.144770 6.870901 5.060972 4.652926 3.406562 40 H 6.962493 6.198039 5.912276 4.625286 3.407781 41 H 4.485921 3.782620 4.063791 2.667209 2.150912 42 H 2.683871 3.845647 6.019604 5.834761 7.027922 43 H 2.808763 3.487629 5.168733 5.370579 6.690622 26 27 28 29 30 26 C 0.000000 27 C 1.386830 0.000000 28 C 2.410247 1.401800 0.000000 29 C 2.795772 2.433059 1.402697 0.000000 30 C 2.421349 2.794565 2.409394 1.385666 0.000000 31 C 3.716289 2.449654 1.429797 2.451315 3.716040 32 H 12.403533 13.650590 13.867829 12.873029 11.547626 33 H 9.508333 10.865647 11.434935 10.756692 9.385317 34 H 9.078007 10.361843 10.717989 9.867782 8.513559 35 H 11.445429 12.490749 12.383788 11.210036 10.040259 36 H 6.238209 7.312913 7.307853 6.226938 4.928603 37 H 2.884649 4.214352 5.254606 5.293021 4.304834 38 H 1.084902 2.131879 3.387021 3.880527 3.411667 39 H 2.150049 1.084823 2.159228 3.414712 3.879357 40 H 3.880745 3.414536 2.159862 1.085001 2.150009 41 H 3.400358 3.879113 3.396969 2.147493 1.084625 42 H 8.185155 9.342831 9.492381 8.520475 7.238226 43 H 7.643058 8.906988 9.315472 8.558739 7.237276 31 32 33 34 35 31 C 0.000000 32 H 15.224416 0.000000 33 H 12.855780 4.165223 0.000000 34 H 12.107710 4.943012 3.520861 0.000000 35 H 13.605433 5.505150 6.987798 4.269072 0.000000 36 H 8.625516 6.674150 5.406077 4.531223 5.890223 37 H 6.585586 10.660604 7.242659 7.086928 10.276753 38 H 4.579447 12.400905 9.221859 9.007613 11.734038 39 H 2.671465 14.533983 11.577485 11.191480 13.481938 40 H 2.673342 13.219644 11.397366 10.370601 11.313783 41 H 4.595742 10.804918 8.966734 7.933559 9.134668 42 H 10.816874 4.593550 3.831016 4.509541 6.116791 43 H 10.692951 5.155779 2.776595 4.420008 7.173503 36 37 38 39 40 36 H 0.000000 37 H 5.538211 0.000000 38 H 6.584006 2.227113 0.000000 39 H 8.310403 4.662755 2.456667 0.000000 40 H 6.560705 6.316967 4.965459 4.308417 0.000000 41 H 4.132661 4.787054 4.305250 4.963922 2.482788 42 H 2.687404 6.992364 8.319230 10.251987 8.895555 43 H 3.386575 5.991537 7.551483 9.699742 9.129923 41 42 43 41 H 0.000000 42 H 6.550619 0.000000 43 H 6.778313 1.784332 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399679 0.0578109 0.0549535 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2019782986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1572022427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000041 -0.000183 0.000103 Rot= 1.000000 0.000004 -0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3117 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2871 225. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105668 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010864 0.000025251 -0.000023692 2 9 -0.000005846 0.000010973 0.000002483 3 9 -0.000010718 -0.000023989 -0.000006774 4 8 0.000041868 0.000054155 -0.000030657 5 1 -0.000044592 -0.000005494 0.000022825 6 7 0.000010046 0.000008651 0.000008000 7 7 0.000015169 0.000000149 0.000014100 8 7 -0.000003909 0.000015292 0.000009008 9 7 -0.000010409 -0.000013515 0.000016966 10 7 -0.000006701 -0.000009909 -0.000021656 11 6 -0.000023140 -0.000021824 -0.000000308 12 6 0.000007739 0.000000244 -0.000009798 13 6 0.000015647 0.000021598 -0.000013641 14 6 -0.000036636 -0.000089357 0.000027661 15 6 -0.000002371 0.000065761 -0.000028969 16 6 -0.000018124 -0.000042487 -0.000006133 17 6 0.000027603 0.000031359 0.000024856 18 6 -0.000008904 -0.000023373 -0.000012807 19 6 -0.000025105 -0.000001646 -0.000033258 20 6 0.000041662 -0.000023778 0.000051676 21 6 0.000009350 0.000007291 0.000002268 22 6 0.000003424 -0.000018307 -0.000000538 23 6 -0.000010345 -0.000011994 0.000027141 24 6 0.000007428 0.000017647 -0.000024669 25 6 0.000007269 -0.000004294 -0.000008211 26 6 -0.000010383 0.000012931 0.000016271 27 6 0.000004609 -0.000000584 -0.000026511 28 6 -0.000009776 0.000000518 -0.000009317 29 6 0.000003636 -0.000021532 -0.000002204 30 6 0.000000358 0.000011744 0.000007644 31 6 0.000015396 0.000015664 0.000036757 32 1 0.000000225 0.000000538 -0.000000788 33 1 -0.000002843 -0.000009577 -0.000006647 34 1 0.000008630 0.000001812 -0.000004409 35 1 0.000003711 0.000011702 -0.000000772 36 1 -0.000003346 0.000003544 0.000000642 37 1 0.000004564 0.000000669 -0.000002913 38 1 0.000000073 -0.000008283 -0.000001817 39 1 -0.000001331 -0.000003342 0.000006355 40 1 -0.000001855 0.000005244 0.000002903 41 1 0.000002249 -0.000000781 -0.000001295 42 1 -0.000006431 0.000017555 0.000005191 43 1 0.000001246 -0.000006228 -0.000004962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089357 RMS 0.000019597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046782 RMS 0.000010493 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.68D-07 DEPred=-3.28D-07 R= 8.17D-01 Trust test= 8.17D-01 RLast= 4.48D-03 DXMaxT set to 3.81D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00295 0.00480 0.00958 0.01162 0.01230 Eigenvalues --- 0.01343 0.01502 0.01552 0.01713 0.01792 Eigenvalues --- 0.01809 0.01835 0.01957 0.02022 0.02061 Eigenvalues --- 0.02064 0.02119 0.02124 0.02131 0.02164 Eigenvalues --- 0.02166 0.02167 0.02189 0.02197 0.02200 Eigenvalues --- 0.02248 0.02259 0.02296 0.02313 0.02388 Eigenvalues --- 0.02451 0.02499 0.02539 0.02977 0.03263 Eigenvalues --- 0.05380 0.05522 0.06053 0.06698 0.07228 Eigenvalues --- 0.07913 0.08452 0.09233 0.11962 0.12867 Eigenvalues --- 0.15645 0.15792 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16009 0.16067 0.16081 Eigenvalues --- 0.16205 0.16600 0.19123 0.22041 0.22347 Eigenvalues --- 0.22785 0.23009 0.23549 0.23689 0.23758 Eigenvalues --- 0.24000 0.24238 0.24806 0.24955 0.25000 Eigenvalues --- 0.25043 0.25226 0.25598 0.25894 0.26331 Eigenvalues --- 0.26817 0.28366 0.30181 0.33080 0.34348 Eigenvalues --- 0.34388 0.34846 0.34905 0.35026 0.35268 Eigenvalues --- 0.35305 0.35355 0.35385 0.35539 0.35731 Eigenvalues --- 0.35765 0.35865 0.36033 0.36263 0.37257 Eigenvalues --- 0.40390 0.41037 0.41560 0.42283 0.42450 Eigenvalues --- 0.43210 0.44111 0.44447 0.45413 0.45478 Eigenvalues --- 0.46339 0.46508 0.46750 0.47033 0.48158 Eigenvalues --- 0.48685 0.49674 0.51464 0.51682 0.52199 Eigenvalues --- 0.53839 0.54091 0.55201 0.55888 0.56898 Eigenvalues --- 0.60187 0.67103 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.58454991D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14069 -0.01683 0.31518 -0.25480 -0.16654 RFO-DIIS coefs: -0.01775 -0.00115 0.00188 -0.00068 Iteration 1 RMS(Cart)= 0.00149983 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35909 -0.00002 0.00006 -0.00007 -0.00001 3.35907 R2 3.18229 0.00002 -0.00014 0.00011 -0.00003 3.18226 R3 2.55199 -0.00000 0.00005 -0.00004 0.00001 2.55200 R4 2.60003 -0.00002 0.00002 -0.00007 -0.00005 2.59999 R5 1.82746 0.00004 -0.00008 0.00011 0.00003 1.82749 R6 2.66620 -0.00005 0.00016 -0.00015 0.00001 2.66621 R7 2.56892 -0.00001 0.00004 -0.00003 0.00001 2.56892 R8 2.49557 -0.00001 0.00004 -0.00003 0.00001 2.49558 R9 2.55403 -0.00001 0.00002 -0.00001 0.00001 2.55404 R10 2.49497 0.00001 -0.00001 0.00001 -0.00001 2.49497 R11 2.54392 0.00002 -0.00004 0.00004 0.00000 2.54393 R12 2.71911 -0.00001 0.00004 -0.00005 -0.00001 2.71909 R13 2.53768 -0.00000 0.00007 -0.00004 0.00002 2.53770 R14 2.52667 -0.00003 0.00003 -0.00005 -0.00002 2.52665 R15 2.19764 -0.00002 0.00002 -0.00002 -0.00000 2.19764 R16 2.04379 0.00000 -0.00000 0.00001 0.00000 2.04379 R17 2.04016 0.00001 -0.00002 0.00003 0.00001 2.04016 R18 2.92883 0.00002 0.00012 0.00000 0.00012 2.92896 R19 2.05530 0.00002 -0.00001 0.00004 0.00003 2.05533 R20 2.06438 0.00000 -0.00002 0.00001 -0.00000 2.06438 R21 2.94852 0.00001 -0.00023 0.00012 -0.00012 2.94841 R22 2.79011 -0.00000 -0.00004 0.00001 -0.00002 2.79009 R23 2.64008 0.00001 -0.00006 0.00004 -0.00002 2.64006 R24 2.63698 -0.00004 0.00001 -0.00005 -0.00004 2.63694 R25 2.62394 0.00000 0.00002 0.00000 0.00002 2.62397 R26 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 R27 2.64160 -0.00002 0.00000 -0.00004 -0.00004 2.64156 R28 2.61783 -0.00001 0.00008 -0.00008 0.00000 2.61784 R29 2.06104 0.00000 -0.00001 0.00001 0.00001 2.06105 R30 2.58840 0.00003 -0.00003 0.00005 0.00002 2.58842 R31 2.60981 -0.00001 -0.00003 -0.00001 -0.00004 2.60977 R32 2.04985 0.00000 0.00000 0.00000 0.00001 2.04986 R33 2.65688 0.00001 0.00005 -0.00002 0.00003 2.65691 R34 2.04537 -0.00000 0.00001 -0.00001 -0.00000 2.04537 R35 2.77622 -0.00000 0.00001 -0.00002 -0.00001 2.77621 R36 2.64927 0.00000 0.00001 -0.00001 0.00000 2.64927 R37 2.65103 0.00001 -0.00002 0.00002 0.00000 2.65103 R38 2.62073 -0.00001 0.00003 -0.00004 -0.00001 2.62072 R39 2.05017 0.00001 -0.00003 0.00004 0.00000 2.05017 R40 2.64902 -0.00000 -0.00001 0.00000 -0.00001 2.64901 R41 2.05002 0.00001 -0.00002 0.00003 0.00000 2.05002 R42 2.65071 -0.00001 0.00002 -0.00002 -0.00001 2.65071 R43 2.70192 0.00001 -0.00003 0.00004 0.00002 2.70194 R44 2.61853 -0.00000 0.00001 -0.00001 0.00000 2.61853 R45 2.05035 0.00001 -0.00002 0.00003 0.00000 2.05036 R46 2.04964 0.00000 -0.00001 0.00001 0.00000 2.04964 A1 1.55082 -0.00000 0.00000 -0.00001 -0.00000 1.55082 A2 1.90298 -0.00001 -0.00003 -0.00005 -0.00009 1.90290 A3 1.78722 0.00000 -0.00003 0.00003 0.00000 1.78722 A4 1.78474 -0.00000 0.00004 -0.00003 0.00001 1.78475 A5 1.91695 -0.00000 -0.00003 0.00002 -0.00000 1.91694 A6 2.11045 0.00000 0.00006 -0.00004 0.00002 2.11046 A7 2.24799 0.00000 -0.00006 0.00002 -0.00003 2.24795 A8 1.95515 0.00000 0.00001 -0.00002 -0.00000 1.95514 A9 2.01094 0.00001 -0.00002 0.00001 -0.00001 2.01093 A10 2.15096 -0.00000 -0.00001 -0.00000 -0.00001 2.15095 A11 2.12125 -0.00000 0.00003 -0.00001 0.00001 2.12126 A12 1.92482 -0.00000 0.00003 -0.00004 -0.00000 1.92482 A13 2.21992 -0.00001 0.00006 -0.00006 -0.00000 2.21992 A14 2.13844 0.00001 -0.00010 0.00010 0.00000 2.13845 A15 1.92931 0.00001 0.00006 -0.00003 0.00003 1.92934 A16 1.88089 0.00001 -0.00006 0.00010 0.00003 1.88093 A17 1.91711 -0.00001 0.00007 -0.00011 -0.00003 1.91707 A18 1.92921 -0.00001 0.00004 -0.00010 -0.00006 1.92914 A19 1.88999 0.00000 -0.00003 0.00006 0.00003 1.89002 A20 1.91753 0.00001 -0.00007 0.00007 0.00000 1.91754 A21 1.82793 0.00002 -0.00003 0.00011 0.00008 1.82800 A22 1.95614 -0.00000 0.00005 -0.00001 0.00003 1.95618 A23 1.95937 0.00000 -0.00025 0.00018 -0.00007 1.95930 A24 1.90665 -0.00002 -0.00010 -0.00013 -0.00023 1.90642 A25 1.93947 -0.00002 -0.00028 -0.00004 -0.00032 1.93915 A26 1.87468 0.00001 0.00059 -0.00011 0.00048 1.87516 A27 2.08526 0.00002 0.00003 -0.00000 0.00003 2.08529 A28 2.12770 -0.00004 0.00002 -0.00010 -0.00009 2.12762 A29 2.06557 0.00002 -0.00005 0.00008 0.00003 2.06560 A30 2.07234 -0.00003 0.00010 -0.00011 -0.00002 2.07232 A31 2.13406 0.00001 -0.00009 0.00006 -0.00004 2.13402 A32 2.07515 0.00002 0.00002 0.00004 0.00006 2.07521 A33 2.06530 0.00000 -0.00003 0.00002 -0.00001 2.06529 A34 2.09066 -0.00002 0.00012 -0.00013 -0.00001 2.09065 A35 2.12642 0.00002 -0.00009 0.00011 0.00002 2.12645 A36 2.07767 -0.00001 0.00004 -0.00008 -0.00003 2.07764 A37 2.06169 0.00001 -0.00007 0.00012 0.00005 2.06174 A38 2.14299 -0.00001 0.00003 -0.00004 -0.00001 2.14298 A39 2.07616 0.00000 -0.00005 0.00009 0.00004 2.07620 A40 2.04794 -0.00002 -0.00004 0.00001 -0.00002 2.04792 A41 2.08968 0.00002 0.00000 0.00006 0.00007 2.08975 A42 2.14447 -0.00001 0.00004 -0.00008 -0.00005 2.14442 A43 2.22127 -0.00001 -0.00010 0.00004 -0.00005 2.22122 A44 2.04736 0.00001 0.00008 -0.00001 0.00007 2.04743 A45 2.01453 0.00000 0.00001 -0.00004 -0.00002 2.01450 A46 1.96840 0.00001 -0.00003 0.00004 0.00001 1.96841 A47 2.19508 -0.00001 0.00002 -0.00001 0.00001 2.19509 A48 2.11821 0.00000 0.00002 -0.00004 -0.00002 2.11820 A49 1.95182 -0.00001 0.00008 -0.00007 0.00001 1.95183 A50 2.10189 0.00000 -0.00005 0.00002 -0.00003 2.10186 A51 2.22936 0.00001 -0.00003 0.00004 0.00002 2.22937 A52 1.99850 0.00000 -0.00007 0.00005 -0.00001 1.99849 A53 2.09950 -0.00001 0.00006 -0.00007 -0.00001 2.09949 A54 2.18510 0.00000 0.00001 0.00002 0.00002 2.18512 A55 2.12068 0.00000 -0.00000 0.00000 -0.00000 2.12068 A56 2.07900 0.00000 -0.00001 0.00002 0.00001 2.07901 A57 2.08350 -0.00001 0.00001 -0.00002 -0.00001 2.08349 A58 2.10351 0.00000 -0.00001 0.00001 0.00000 2.10351 A59 2.10807 -0.00000 0.00004 -0.00002 0.00002 2.10810 A60 2.07153 -0.00000 -0.00004 0.00002 -0.00002 2.07151 A61 2.08755 0.00001 -0.00002 0.00003 0.00001 2.08755 A62 2.10136 -0.00000 -0.00002 0.00001 -0.00001 2.10135 A63 2.09427 -0.00000 0.00004 -0.00004 0.00000 2.09428 A64 2.10054 -0.00001 0.00004 -0.00004 -0.00000 2.10053 A65 2.09070 0.00000 -0.00003 0.00003 -0.00000 2.09070 A66 2.09195 0.00000 -0.00001 0.00001 0.00000 2.09195 A67 2.08665 0.00001 -0.00003 0.00003 -0.00000 2.08665 A68 2.09375 -0.00000 0.00004 -0.00004 0.00000 2.09375 A69 2.10278 -0.00000 -0.00001 0.00000 -0.00000 2.10278 A70 2.10461 -0.00000 0.00002 -0.00001 0.00000 2.10462 A71 2.07943 -0.00000 0.00002 -0.00002 0.00001 2.07944 A72 2.09913 0.00000 -0.00004 0.00003 -0.00001 2.09912 A73 3.14180 0.00000 0.00002 -0.00001 0.00001 3.14181 A74 3.14181 -0.00002 0.00057 -0.00082 -0.00025 3.14156 D1 -0.00818 0.00000 0.00004 -0.00003 0.00002 -0.00817 D2 3.07522 0.00000 0.00021 -0.00016 0.00005 3.07527 D3 0.00126 -0.00000 -0.00010 0.00006 -0.00004 0.00122 D4 3.12737 0.00000 -0.00004 0.00012 0.00008 3.12744 D5 -2.87998 -0.00001 0.00033 -0.00088 -0.00055 -2.88053 D6 -0.81490 -0.00003 0.00021 -0.00097 -0.00075 -0.81565 D7 1.29688 -0.00001 0.00083 -0.00100 -0.00016 1.29671 D8 0.00324 0.00001 0.00009 0.00018 0.00027 0.00351 D9 3.13568 -0.00000 0.00002 -0.00007 -0.00004 3.13563 D10 -0.01072 -0.00000 -0.00006 -0.00007 -0.00013 -0.01085 D11 3.13057 -0.00001 0.00007 -0.00015 -0.00008 3.13049 D12 -0.01182 0.00001 0.00005 0.00015 0.00019 -0.01162 D13 -3.03075 0.00001 0.00027 0.00010 0.00038 -3.03038 D14 0.00529 -0.00001 -0.00009 -0.00020 -0.00029 0.00500 D15 -3.12731 -0.00000 -0.00002 0.00004 0.00002 -3.12729 D16 0.01494 -0.00000 0.00001 -0.00005 -0.00004 0.01490 D17 -3.12636 -0.00000 -0.00011 0.00003 -0.00009 -3.12645 D18 3.02144 -0.00000 -0.00023 -0.00000 -0.00024 3.02121 D19 -0.11986 0.00000 -0.00035 0.00007 -0.00028 -0.12015 D20 1.75570 -0.00000 0.00002 -0.00018 -0.00016 1.75554 D21 -0.35428 0.00000 -0.00002 -0.00010 -0.00012 -0.35440 D22 -2.44291 -0.00000 0.00006 -0.00018 -0.00012 -2.44304 D23 -1.23767 -0.00000 0.00029 -0.00023 0.00006 -1.23761 D24 2.93553 0.00000 0.00025 -0.00015 0.00010 2.93563 D25 0.84690 -0.00000 0.00033 -0.00024 0.00010 0.84699 D26 0.01307 -0.00000 0.00002 -0.00001 0.00001 0.01308 D27 -3.07323 0.00000 -0.00014 0.00011 -0.00003 -3.07326 D28 -0.01232 -0.00000 -0.00010 0.00006 -0.00004 -0.01236 D29 -3.14038 -0.00000 -0.00011 -0.00000 -0.00011 -3.14049 D30 1.20840 -0.00001 -0.00034 -0.00019 -0.00053 1.20787 D31 -0.88998 -0.00001 -0.00033 -0.00017 -0.00050 -0.89048 D32 -2.95532 -0.00000 -0.00082 0.00007 -0.00075 -2.95606 D33 -2.99380 -0.00000 -0.00036 -0.00015 -0.00051 -2.99431 D34 1.19101 -0.00000 -0.00034 -0.00014 -0.00048 1.19053 D35 -0.87433 0.00000 -0.00083 0.00011 -0.00072 -0.87506 D36 -0.89247 -0.00000 -0.00044 -0.00008 -0.00053 -0.89300 D37 -2.99085 -0.00000 -0.00043 -0.00007 -0.00049 -2.99134 D38 1.22700 0.00000 -0.00092 0.00018 -0.00074 1.22626 D39 -0.08443 -0.00000 -0.00014 -0.00028 -0.00041 -0.08484 D40 -3.12076 -0.00000 -0.00016 -0.00005 -0.00021 -3.12097 D41 1.93337 0.00001 -0.00021 -0.00022 -0.00044 1.93293 D42 -1.10296 0.00001 -0.00024 0.00000 -0.00023 -1.10320 D43 -2.24441 -0.00001 -0.00026 -0.00041 -0.00067 -2.24509 D44 1.00244 -0.00001 -0.00029 -0.00019 -0.00047 1.00196 D45 0.14296 0.00001 0.00080 0.00014 0.00095 0.14391 D46 -3.00665 0.00001 0.00041 0.00014 0.00056 -3.00609 D47 -1.89768 -0.00001 0.00119 -0.00008 0.00111 -1.89657 D48 1.23589 -0.00001 0.00080 -0.00009 0.00072 1.23661 D49 2.30097 0.00002 0.00111 0.00016 0.00128 2.30225 D50 -0.84864 0.00002 0.00072 0.00016 0.00089 -0.84775 D51 -3.06629 0.00001 -0.00017 0.00025 0.00008 -3.06622 D52 0.01303 0.00000 0.00028 -0.00012 0.00016 0.01320 D53 -0.02622 -0.00000 -0.00014 0.00002 -0.00012 -0.02634 D54 3.05311 -0.00001 0.00031 -0.00035 -0.00004 3.05307 D55 0.01839 -0.00000 0.00013 -0.00022 -0.00009 0.01830 D56 3.10949 -0.00000 0.00024 -0.00036 -0.00012 3.10937 D57 -3.01909 -0.00000 0.00010 0.00001 0.00011 -3.01898 D58 0.07201 -0.00000 0.00021 -0.00013 0.00008 0.07209 D59 3.13615 0.00000 0.00007 -0.00008 -0.00001 3.13614 D60 -0.04857 0.00000 0.00005 0.00008 0.00013 -0.04844 D61 0.05469 0.00001 -0.00035 0.00027 -0.00008 0.05460 D62 -3.13003 0.00001 -0.00038 0.00043 0.00005 -3.12998 D63 -3.10490 -0.00000 -0.00004 0.00009 0.00004 -3.10485 D64 0.07946 -0.00000 -0.00019 0.00007 -0.00012 0.07933 D65 0.08044 -0.00000 -0.00002 -0.00008 -0.00010 0.08034 D66 -3.01839 -0.00000 -0.00017 -0.00009 -0.00026 -3.01865 D67 -0.03526 0.00000 0.00008 -0.00003 0.00005 -0.03522 D68 3.06147 0.00000 0.00023 -0.00001 0.00022 3.06170 D69 3.04929 -0.00000 -0.00007 -0.00001 -0.00008 3.04921 D70 -0.04065 0.00000 -0.00018 0.00014 -0.00004 -0.04070 D71 0.06334 0.00000 -0.00097 0.00033 -0.00065 0.06270 D72 -3.14109 -0.00000 -0.00079 0.00019 -0.00060 3.14149 D73 -3.07036 0.00000 -0.00059 0.00033 -0.00026 -3.07062 D74 0.00839 0.00000 -0.00041 0.00019 -0.00022 0.00817 D75 0.00598 0.00000 0.00013 -0.00008 0.00005 0.00603 D76 3.13327 0.00000 0.00014 -0.00002 0.00013 3.13340 D77 -3.11873 -0.00000 0.00007 -0.00014 -0.00007 -3.11880 D78 0.00856 -0.00000 0.00008 -0.00008 0.00001 0.00857 D79 -2.97986 -0.00001 -0.00056 -0.00036 -0.00092 -2.98079 D80 0.15877 -0.00001 -0.00063 -0.00029 -0.00092 0.15785 D81 0.17680 -0.00001 -0.00057 -0.00043 -0.00100 0.17580 D82 -2.96775 -0.00001 -0.00064 -0.00036 -0.00100 -2.96875 D83 -3.14006 0.00000 -0.00010 0.00006 -0.00004 -3.14010 D84 0.01436 -0.00000 -0.00015 0.00004 -0.00011 0.01425 D85 0.00449 -0.00000 -0.00003 -0.00001 -0.00004 0.00445 D86 -3.12427 -0.00000 -0.00008 -0.00003 -0.00011 -3.12438 D87 3.14013 -0.00000 0.00009 -0.00005 0.00004 3.14017 D88 0.00098 -0.00000 0.00010 -0.00009 0.00001 0.00099 D89 -0.00436 0.00000 0.00003 0.00002 0.00005 -0.00431 D90 3.13968 -0.00000 0.00004 -0.00003 0.00001 3.13969 D91 -0.00157 -0.00000 0.00001 -0.00001 0.00000 -0.00157 D92 -3.13894 0.00000 -0.00001 -0.00000 -0.00001 -3.13895 D93 3.12746 0.00000 0.00006 0.00001 0.00007 3.12753 D94 -0.00991 0.00000 0.00004 0.00001 0.00006 -0.00986 D95 -0.00154 0.00000 0.00001 0.00002 0.00003 -0.00151 D96 -3.14132 0.00000 0.00002 0.00003 0.00004 -3.14127 D97 3.13584 0.00000 0.00003 0.00001 0.00005 3.13589 D98 -0.00393 0.00000 0.00003 0.00002 0.00005 -0.00387 D99 0.00168 -0.00000 -0.00002 -0.00001 -0.00003 0.00165 D100 3.14145 -0.00000 -0.00000 -0.00001 -0.00001 3.14144 D101 3.14145 -0.00000 -0.00002 -0.00002 -0.00004 3.14141 D102 -0.00197 -0.00000 -0.00000 -0.00001 -0.00002 -0.00199 D103 0.00129 0.00000 -0.00001 -0.00000 -0.00001 0.00128 D104 3.14041 0.00000 -0.00002 0.00004 0.00002 3.14044 D105 -3.13846 -0.00000 -0.00002 -0.00001 -0.00003 -3.13849 D106 0.00066 0.00000 -0.00003 0.00003 0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006028 0.000006 NO RMS Displacement 0.001500 0.000004 NO Predicted change in Energy=-1.080512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171780 5.336707 7.759459 2 9 0 -0.067688 7.413463 1.237580 3 9 0 2.956672 10.137255 4.859064 4 8 0 2.660936 5.909033 5.074566 5 1 0 1.712154 5.734502 5.006993 6 7 0 4.858117 6.184808 1.578028 7 7 0 4.828782 8.201963 2.603105 8 7 0 4.672881 7.206778 3.504192 9 7 0 1.853333 7.718479 8.777994 10 7 0 -0.037044 9.145350 15.998180 11 6 0 4.938835 7.537328 1.467637 12 6 0 4.681880 6.016228 2.875917 13 6 0 4.377862 7.496712 4.882337 14 6 0 2.866971 7.301691 5.167787 15 6 0 2.037658 8.089594 4.106767 16 6 0 1.298332 7.387054 3.151986 17 6 0 0.639322 8.101119 2.160084 18 6 0 0.649977 9.498533 2.126779 19 6 0 1.415547 10.187434 3.053264 20 6 0 2.106267 9.479270 4.000669 21 6 0 2.504074 7.833037 6.496652 22 6 0 2.164733 7.108964 7.622623 23 6 0 1.764332 5.494392 9.385777 24 6 0 1.637410 6.842390 9.764673 25 6 0 1.281940 7.314042 11.109833 26 6 0 1.236259 6.439451 12.204558 27 6 0 0.896409 6.906395 13.465413 28 6 0 0.598546 8.264496 13.643940 29 6 0 0.644714 9.149178 12.556395 30 6 0 0.985324 8.671808 11.300936 31 6 0 0.248073 8.750131 14.942275 32 1 0 5.091164 8.047255 0.526110 33 1 0 4.558281 5.081469 3.401751 34 1 0 1.267938 6.304205 3.125754 35 1 0 0.018657 10.000204 1.392411 36 1 0 2.506877 8.910801 6.619416 37 1 0 1.618077 4.616568 10.001848 38 1 0 1.476844 5.388239 12.085867 39 1 0 0.864064 6.228320 14.311589 40 1 0 0.412832 10.199105 12.701708 41 1 0 1.023547 9.345434 10.451714 42 1 0 4.672891 8.525575 5.075600 43 1 0 4.939440 6.821239 5.531766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.201600 0.000000 3 F 5.663356 5.448021 0.000000 4 O 2.788455 4.942788 4.244027 0.000000 5 H 2.818788 4.493909 4.577656 0.967065 0.000000 6 N 6.793067 5.088128 5.477456 4.138771 4.675217 7 N 6.469724 5.144104 3.512763 4.008142 4.645472 8 N 5.278255 5.258635 3.656330 2.863239 3.632067 9 N 2.609916 7.787246 4.735593 4.200203 4.263396 10 N 9.341370 14.861887 11.576965 11.708040 11.640437 11 C 7.217087 5.013337 4.710666 4.566191 5.117489 12 C 5.532751 5.214865 4.887953 2.988270 3.666078 13 C 4.220219 5.749269 2.998798 2.346382 3.197955 14 C 3.325840 4.906245 2.853730 1.410900 1.953340 15 C 4.575865 3.622411 2.367161 2.465757 2.542207 16 C 5.118168 2.351947 3.637006 2.781645 2.518577 17 C 6.429883 1.350461 4.098836 4.169697 3.854444 18 C 7.166851 2.377653 3.632380 5.061414 4.857137 19 C 6.800714 3.632025 2.374552 4.892992 4.871718 20 C 5.594070 4.077781 1.375853 3.769285 3.897602 21 C 2.817226 5.869228 2.862859 2.397650 2.692595 22 C 1.777546 6.770908 4.175520 2.859834 2.989230 23 C 1.683980 8.569261 6.593101 4.422937 4.385672 24 C 2.563887 8.714631 6.054882 4.890386 4.885542 25 C 3.990824 9.964575 7.060267 6.348239 6.318598 26 C 4.674415 11.087091 8.401777 7.290257 7.247646 27 C 6.053792 12.276258 9.420848 8.632185 8.578091 28 C 6.758264 12.453349 9.286659 9.123368 9.068509 29 C 6.314860 11.473264 8.097552 8.398897 8.354215 30 C 5.007258 10.196244 6.894307 7.014862 6.983535 31 C 8.181990 13.773345 10.532414 10.548243 10.485579 32 H 8.257797 5.246106 5.262950 5.582692 6.069996 33 H 4.974952 5.614394 5.499990 2.661407 3.332220 34 H 4.819150 2.565063 4.533041 2.427854 2.015180 35 H 8.180675 2.592809 4.546251 6.105537 5.842033 36 H 3.766448 6.150981 2.192110 3.379483 3.649707 37 H 2.419400 9.352904 7.662770 5.199628 5.119297 38 H 4.382168 11.143269 8.773239 7.129632 7.091243 39 H 6.740586 13.160640 10.440738 9.415588 9.356208 40 H 7.152806 11.807494 8.245120 9.035042 8.990525 41 H 4.963524 9.477530 5.970066 6.588143 6.569475 42 H 4.860816 6.200023 2.364278 3.300645 4.069491 43 H 3.850506 6.622846 3.921716 2.496544 3.445542 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188342 1.351537 0.000000 9 N 7.951125 6.871412 6.002057 0.000000 10 N 15.513484 14.282657 13.492265 7.598722 0.000000 11 C 1.359416 1.320280 2.080276 7.936905 15.442856 12 C 1.320604 2.207588 1.346187 6.762607 14.291726 13 C 3.587505 2.428086 1.438882 4.647427 12.073582 14 C 4.254228 3.352131 2.457208 3.772899 11.363529 15 C 4.240014 3.172381 2.843741 4.689570 12.117125 16 C 4.073672 3.664618 3.397666 5.663024 13.034552 17 C 4.670039 4.214026 4.344660 6.739211 13.893912 18 C 5.384267 4.401181 4.830441 6.989658 13.892894 19 C 5.481662 3.974282 4.438228 6.249795 13.067778 20 C 4.929031 3.316141 3.463844 5.097763 12.192028 21 C 5.696581 4.549734 3.748432 2.375102 9.922625 22 C 6.681730 5.786827 4.823055 1.342893 8.896327 23 C 8.426691 7.920002 6.781222 2.307355 7.765200 24 C 8.821934 7.957471 6.967101 1.337046 6.853031 25 C 10.243023 9.259207 8.328011 2.434653 5.384175 26 C 11.229686 10.401950 9.385923 3.709183 4.830606 27 C 12.550926 11.624620 10.657294 4.852534 3.507016 28 C 12.963614 11.823656 10.978774 5.054706 2.592744 29 C 12.127027 10.838432 10.096605 4.217105 3.508660 30 C 10.757259 9.520776 8.748349 2.833286 4.830485 31 C 14.367897 13.173401 12.360850 6.452869 1.162939 32 H 2.151640 2.099212 3.122552 8.870470 16.336747 33 H 2.152493 3.232412 2.130861 6.570735 14.010787 34 H 3.911406 4.068693 3.542809 5.855825 13.246677 35 H 6.165393 5.276055 5.824487 7.944756 14.630871 36 H 6.194752 4.693021 4.159314 2.551119 9.720482 37 H 9.160675 8.826385 7.632860 3.342905 7.694497 38 H 11.067168 10.443912 9.336321 4.063716 5.631513 39 H 13.345333 12.518101 11.500622 5.815488 3.487929 40 H 12.633740 11.201382 10.568649 4.860460 3.489917 41 H 10.170339 8.797045 8.133853 2.477270 5.650502 42 H 4.212660 2.498451 2.051475 4.723244 11.910935 43 H 4.005459 3.239706 2.081046 4.568052 11.820013 11 12 13 14 15 11 C 0.000000 12 C 2.088786 0.000000 13 C 3.460710 2.511968 0.000000 14 C 4.247265 3.193584 1.549937 0.000000 15 C 3.960661 3.578513 2.535660 1.560230 0.000000 16 C 4.014085 3.661117 3.534069 2.555655 1.397059 17 C 4.391260 4.604505 4.663974 3.827243 2.396883 18 C 4.761838 5.379953 5.049506 4.357626 2.798413 19 C 4.685172 5.300882 4.400091 3.860745 2.428543 20 C 4.267416 4.459991 3.141340 2.585089 1.395408 21 C 5.595221 4.599278 2.496039 1.476450 2.448452 22 C 6.764835 5.482821 3.543650 2.560567 3.652264 23 C 8.772001 7.152809 5.578602 4.719489 5.888780 24 C 8.956738 7.576695 5.636969 4.780600 5.807549 25 C 10.314780 9.002294 6.956997 6.149828 7.086292 26 C 11.410341 9.953641 8.037562 7.274533 8.302978 27 C 12.676195 11.280940 9.281066 8.537562 9.501930 28 C 12.947171 11.733655 9.572796 8.827113 9.646726 29 C 11.999920 10.946494 8.692422 7.933672 8.628976 30 C 10.658849 9.575885 7.354494 6.559979 7.294001 31 C 14.319218 13.142673 10.946623 10.222388 11.002143 32 H 1.081528 3.132759 4.448439 5.200776 4.706038 33 H 3.149105 1.079608 2.838676 3.302847 3.987406 34 H 4.212533 3.435164 3.765539 2.778810 2.177721 35 H 5.502688 6.310191 6.119618 5.445028 3.885167 36 H 5.860177 5.207972 2.918506 2.196845 2.684763 37 H 9.612025 7.881930 6.490072 5.669018 6.854921 38 H 11.373248 9.771889 8.046888 7.311196 8.442623 39 H 13.538256 12.057997 10.142307 9.421936 10.439352 40 H 12.400569 11.500756 9.174255 8.436691 8.997950 41 H 9.965559 9.047636 6.759228 5.957767 6.547054 42 H 3.750301 3.336991 1.087636 2.183515 2.841333 43 H 4.126733 2.787098 1.092425 2.158343 3.472706 16 17 18 19 20 16 C 0.000000 17 C 1.388543 0.000000 18 C 2.435109 1.397852 0.000000 19 C 2.804570 2.398543 1.385300 0.000000 20 C 2.397998 2.727450 2.373313 1.369733 0.000000 21 C 3.583226 4.728106 5.030640 4.311032 3.016333 22 C 4.562300 5.757654 6.181329 5.560333 4.329009 23 C 6.531422 7.763460 8.364686 7.889678 6.707873 24 C 6.643739 7.772410 8.146628 7.502104 6.355841 25 C 7.958199 9.007245 9.266425 8.554680 7.477161 26 C 9.102246 10.198477 10.548144 9.890688 8.792111 27 C 10.332442 11.371188 11.633767 10.929208 9.882551 28 C 10.551811 11.485091 11.583199 10.794796 9.835729 29 C 9.590371 10.449006 10.435466 9.590707 8.685939 30 C 8.255541 9.165183 9.217434 8.396804 7.429832 31 C 11.915198 12.804636 12.843619 12.032349 11.122196 32 H 4.660114 4.742538 4.938875 4.947427 4.799254 33 H 4.000672 5.100810 6.034140 6.005756 5.070674 34 H 1.083593 2.134614 3.403462 3.886710 3.398428 35 H 3.400327 2.140344 1.090659 2.178253 3.381198 36 H 3.975608 4.901937 4.896661 3.941857 2.709517 37 H 7.395839 8.636742 9.315981 8.908333 7.739402 38 H 9.156493 10.323872 10.805631 10.228585 9.083124 39 H 11.228001 12.297031 12.617834 11.946908 10.882409 40 H 9.994445 10.750752 10.600762 9.700414 8.893478 41 H 7.562857 8.393276 8.334719 7.456521 6.542643 42 H 4.047737 4.995006 5.081931 4.178745 2.941525 43 H 4.386476 5.612250 6.096009 5.467364 4.175674 21 22 23 24 25 21 C 0.000000 22 C 1.381030 0.000000 23 C 3.789924 2.424021 0.000000 24 C 3.523131 2.222051 1.405976 0.000000 25 C 4.800459 3.603056 2.552685 1.469105 0.000000 26 C 6.010793 4.722758 3.019525 2.505259 1.401934 27 C 7.211580 5.982297 4.403462 3.774739 2.421480 28 C 7.409516 6.328069 5.211957 4.260321 2.791431 29 C 6.473788 5.551129 4.966269 3.755054 2.422049 30 C 5.107963 4.166950 3.790865 2.476306 1.402865 31 C 8.789718 7.742371 6.616158 5.690105 4.221237 32 H 6.510476 7.733362 9.801970 9.936356 11.272222 33 H 4.622694 5.258856 6.617040 7.219356 8.667948 34 H 3.902347 4.655504 6.331674 6.670937 8.047701 35 H 6.076774 7.195864 9.340430 9.093236 10.160692 36 H 1.084737 2.090479 4.458248 3.863540 4.920768 37 H 4.839118 3.488779 1.082362 2.238505 2.935470 38 H 6.186402 4.832663 2.717426 2.743771 2.167798 39 H 8.144814 6.870920 5.060905 4.652912 3.406560 40 H 6.962348 6.198002 5.912383 4.625289 3.407786 41 H 4.485736 3.782573 4.063929 2.667225 2.150917 42 H 2.683797 3.845123 6.018755 5.833924 7.026972 43 H 2.808158 3.486183 5.166743 5.368552 6.688423 26 27 28 29 30 26 C 0.000000 27 C 1.386827 0.000000 28 C 2.410246 1.401797 0.000000 29 C 2.795771 2.433052 1.402694 0.000000 30 C 2.421346 2.794557 2.409392 1.385668 0.000000 31 C 3.716294 2.449658 1.429806 2.451323 3.716049 32 H 12.402882 13.650022 13.867526 12.872953 11.547505 33 H 9.506280 10.863561 11.433005 10.754988 9.383692 34 H 9.079867 10.363842 10.720218 9.870120 8.515810 35 H 11.448321 12.493978 12.387451 11.213863 10.043802 36 H 6.238257 7.312929 7.307761 6.226732 4.928374 37 H 2.884549 4.214308 5.254680 5.293175 4.304994 38 H 1.084904 2.131865 3.387013 3.880529 3.411676 39 H 2.150043 1.084825 2.159229 3.414709 3.879352 40 H 3.880746 3.414533 2.159862 1.085003 2.150010 41 H 3.400360 3.879106 3.396963 2.147489 1.084625 42 H 8.184400 9.341976 9.491307 8.519236 7.237012 43 H 7.641039 8.904836 9.313094 8.556248 7.234843 31 32 33 34 35 31 C 0.000000 32 H 15.224171 0.000000 33 H 12.853818 4.165233 0.000000 34 H 12.110031 4.940995 3.521025 0.000000 35 H 13.609340 5.504072 6.988533 4.269144 0.000000 36 H 8.625427 6.674776 5.406053 4.531555 5.890639 37 H 6.585672 10.659341 7.240318 7.088821 10.279304 38 H 4.579439 12.400067 9.219719 9.009233 11.736548 39 H 2.671468 14.533284 11.575278 11.193381 13.485066 40 H 2.673352 13.219774 11.395794 10.373058 11.317912 41 H 4.595746 10.805017 8.965362 7.935900 9.138354 42 H 10.815762 4.593648 3.831027 4.508890 6.115743 43 H 10.690520 5.155844 2.776517 4.419972 7.173157 36 37 38 39 40 36 H 0.000000 37 H 5.538162 0.000000 38 H 6.584185 2.226782 0.000000 39 H 8.310479 4.662633 2.456639 0.000000 40 H 6.560413 6.317165 4.965462 4.308418 0.000000 41 H 4.132273 4.787277 4.305268 4.963917 2.482780 42 H 2.687635 6.991433 8.318740 10.251246 8.894173 43 H 3.386239 5.989462 7.549788 9.697708 9.127334 41 42 43 41 H 0.000000 42 H 6.549235 0.000000 43 H 6.775815 1.784347 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400460 0.0578051 0.0549470 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1967494729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1519719219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000026 0.000063 -0.000193 Rot= 1.000000 -0.000003 -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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3422 1177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2293 378. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105678 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007731 0.000021724 -0.000028903 2 9 -0.000007903 0.000009749 0.000001727 3 9 -0.000006861 0.000004421 0.000002282 4 8 0.000033840 0.000060604 -0.000032914 5 1 -0.000033416 -0.000004672 0.000021746 6 7 -0.000018101 0.000006531 0.000010701 7 7 -0.000025241 0.000007244 0.000012367 8 7 -0.000001479 0.000019173 0.000006786 9 7 -0.000012638 -0.000016639 0.000012660 10 7 0.000001255 -0.000006611 -0.000014694 11 6 0.000024722 -0.000027559 0.000007807 12 6 0.000014889 -0.000001572 -0.000019100 13 6 0.000027718 0.000007477 -0.000008914 14 6 -0.000005710 -0.000089456 0.000018591 15 6 -0.000006215 0.000058674 -0.000029280 16 6 -0.000022680 -0.000039509 -0.000003961 17 6 0.000029129 0.000018519 0.000024672 18 6 -0.000006368 -0.000013710 -0.000011662 19 6 -0.000013383 0.000002168 -0.000021324 20 6 0.000015511 -0.000029881 0.000022848 21 6 0.000000099 0.000021352 0.000007012 22 6 0.000000221 -0.000013159 0.000002007 23 6 -0.000007268 -0.000009438 0.000036224 24 6 0.000007000 0.000013032 -0.000028135 25 6 0.000004730 -0.000007403 -0.000004262 26 6 -0.000010962 0.000012046 0.000016640 27 6 0.000005685 -0.000004138 -0.000023069 28 6 -0.000003762 0.000004310 -0.000000187 29 6 0.000004863 -0.000019814 -0.000004783 30 6 -0.000000336 0.000013748 0.000008903 31 6 -0.000000202 0.000008888 0.000022363 32 1 -0.000001090 0.000000997 0.000000977 33 1 -0.000002540 -0.000007404 -0.000008322 34 1 0.000008809 0.000002221 -0.000001143 35 1 0.000004439 0.000007901 0.000001261 36 1 -0.000000112 -0.000001644 -0.000000247 37 1 0.000003957 0.000001608 -0.000002228 38 1 -0.000000391 -0.000005615 -0.000001535 39 1 -0.000001100 -0.000001797 0.000005541 40 1 -0.000001232 0.000004145 0.000002800 41 1 0.000002171 -0.000002085 -0.000001327 42 1 -0.000008609 0.000003331 0.000003294 43 1 0.000000832 -0.000007758 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089456 RMS 0.000017651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054215 RMS 0.000008277 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.04D-07 DEPred=-1.08D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 4.09D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00224 0.00488 0.00927 0.01167 0.01191 Eigenvalues --- 0.01299 0.01499 0.01552 0.01713 0.01792 Eigenvalues --- 0.01806 0.01836 0.01947 0.02021 0.02061 Eigenvalues --- 0.02064 0.02123 0.02125 0.02131 0.02166 Eigenvalues --- 0.02166 0.02168 0.02196 0.02200 0.02206 Eigenvalues --- 0.02242 0.02284 0.02296 0.02378 0.02409 Eigenvalues --- 0.02457 0.02504 0.02542 0.03215 0.03786 Eigenvalues --- 0.05438 0.05522 0.06250 0.06708 0.07459 Eigenvalues --- 0.07860 0.08452 0.09238 0.11965 0.12806 Eigenvalues --- 0.15638 0.15811 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16040 0.16077 0.16091 Eigenvalues --- 0.16125 0.16545 0.20453 0.22042 0.22338 Eigenvalues --- 0.22802 0.23011 0.23527 0.23670 0.23752 Eigenvalues --- 0.23993 0.24125 0.24783 0.24979 0.25014 Eigenvalues --- 0.25056 0.25140 0.25579 0.25893 0.26267 Eigenvalues --- 0.26852 0.28434 0.30506 0.33325 0.34378 Eigenvalues --- 0.34527 0.34896 0.34909 0.35264 0.35305 Eigenvalues --- 0.35337 0.35356 0.35383 0.35551 0.35728 Eigenvalues --- 0.35764 0.35912 0.36195 0.36417 0.38736 Eigenvalues --- 0.40444 0.41054 0.41579 0.42143 0.42327 Eigenvalues --- 0.43202 0.44329 0.44744 0.45397 0.45541 Eigenvalues --- 0.46346 0.46516 0.46828 0.46908 0.48162 Eigenvalues --- 0.48656 0.49688 0.51517 0.52236 0.52863 Eigenvalues --- 0.53890 0.53962 0.54820 0.56102 0.56888 Eigenvalues --- 0.60336 0.69240 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.95242783D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91365 -0.40474 -0.43467 -0.15186 0.00589 RFO-DIIS coefs: 0.01785 0.05386 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00174533 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35907 -0.00002 -0.00003 -0.00003 -0.00007 3.35901 R2 3.18226 0.00002 -0.00006 0.00007 0.00000 3.18226 R3 2.55200 -0.00000 0.00002 0.00001 0.00002 2.55203 R4 2.59999 -0.00000 -0.00003 -0.00003 -0.00006 2.59992 R5 1.82749 0.00003 0.00006 -0.00000 0.00005 1.82754 R6 2.66621 -0.00005 -0.00003 -0.00004 -0.00008 2.66614 R7 2.56892 -0.00001 0.00000 -0.00001 -0.00001 2.56891 R8 2.49558 -0.00002 0.00005 -0.00005 0.00001 2.49559 R9 2.55404 -0.00001 0.00005 -0.00005 0.00000 2.55404 R10 2.49497 0.00001 -0.00001 0.00001 0.00000 2.49497 R11 2.54393 0.00002 -0.00001 0.00003 0.00001 2.54394 R12 2.71909 -0.00001 -0.00001 -0.00000 -0.00002 2.71908 R13 2.53770 -0.00000 0.00004 -0.00001 0.00003 2.53772 R14 2.52665 -0.00002 -0.00005 0.00003 -0.00002 2.52663 R15 2.19764 -0.00002 -0.00001 0.00000 -0.00001 2.19763 R16 2.04379 -0.00000 0.00002 -0.00002 0.00000 2.04380 R17 2.04016 0.00000 0.00002 -0.00001 0.00001 2.04017 R18 2.92896 0.00001 0.00017 -0.00000 0.00017 2.92912 R19 2.05533 0.00000 0.00005 -0.00002 0.00003 2.05536 R20 2.06438 0.00000 0.00001 -0.00001 0.00000 2.06439 R21 2.94841 0.00002 -0.00022 0.00017 -0.00005 2.94836 R22 2.79009 0.00001 -0.00002 -0.00000 -0.00002 2.79007 R23 2.64006 0.00001 -0.00002 0.00001 -0.00001 2.64004 R24 2.63694 -0.00002 -0.00006 -0.00001 -0.00006 2.63688 R25 2.62397 -0.00000 0.00004 -0.00002 0.00002 2.62398 R26 2.04769 -0.00000 0.00001 -0.00002 -0.00001 2.04769 R27 2.64156 -0.00001 -0.00009 0.00004 -0.00005 2.64151 R28 2.61784 -0.00001 0.00002 -0.00002 -0.00000 2.61784 R29 2.06105 0.00000 0.00002 -0.00002 0.00000 2.06105 R30 2.58842 0.00002 0.00006 -0.00001 0.00005 2.58847 R31 2.60977 -0.00000 -0.00007 0.00004 -0.00003 2.60974 R32 2.04986 -0.00000 0.00001 -0.00001 0.00000 2.04986 R33 2.65691 0.00000 0.00006 -0.00003 0.00004 2.65695 R34 2.04537 -0.00000 0.00000 -0.00001 -0.00001 2.04536 R35 2.77621 0.00001 -0.00005 0.00005 0.00000 2.77621 R36 2.64927 0.00000 -0.00001 0.00002 0.00001 2.64928 R37 2.65103 0.00001 -0.00001 0.00002 0.00001 2.65104 R38 2.62072 -0.00001 -0.00000 -0.00002 -0.00002 2.62071 R39 2.05017 0.00001 0.00002 -0.00001 0.00001 2.05018 R40 2.64901 0.00000 -0.00002 0.00001 -0.00001 2.64901 R41 2.05002 0.00001 0.00001 -0.00000 0.00001 2.05003 R42 2.65071 -0.00001 -0.00002 0.00000 -0.00001 2.65069 R43 2.70194 0.00001 0.00004 -0.00002 0.00002 2.70197 R44 2.61853 -0.00000 0.00002 -0.00001 0.00000 2.61853 R45 2.05036 0.00001 0.00001 -0.00000 0.00001 2.05037 R46 2.04964 0.00000 0.00001 -0.00001 -0.00000 2.04964 A1 1.55082 0.00000 0.00000 0.00001 0.00001 1.55083 A2 1.90290 -0.00000 -0.00015 0.00006 -0.00009 1.90280 A3 1.78722 -0.00000 0.00011 -0.00010 0.00001 1.78723 A4 1.78475 -0.00001 0.00013 -0.00011 0.00002 1.78477 A5 1.91694 -0.00000 -0.00005 0.00003 -0.00002 1.91692 A6 2.11046 -0.00001 0.00005 -0.00003 0.00002 2.11048 A7 2.24795 0.00001 -0.00003 0.00000 -0.00003 2.24793 A8 1.95514 0.00001 -0.00001 0.00001 0.00001 1.95515 A9 2.01093 0.00001 -0.00014 0.00013 -0.00001 2.01092 A10 2.15095 -0.00000 0.00005 -0.00005 -0.00001 2.15094 A11 2.12126 -0.00001 0.00009 -0.00007 0.00002 2.12128 A12 1.92482 0.00000 -0.00004 0.00005 0.00001 1.92483 A13 2.21992 -0.00001 0.00003 -0.00006 -0.00004 2.21988 A14 2.13845 0.00001 0.00001 0.00002 0.00003 2.13847 A15 1.92934 0.00000 0.00003 0.00002 0.00005 1.92939 A16 1.88093 0.00001 0.00000 0.00003 0.00003 1.88096 A17 1.91707 -0.00000 -0.00002 -0.00001 -0.00003 1.91705 A18 1.92914 -0.00001 -0.00013 0.00001 -0.00012 1.92902 A19 1.89002 0.00000 0.00010 -0.00005 0.00005 1.89007 A20 1.91754 0.00000 0.00001 0.00001 0.00002 1.91755 A21 1.82800 0.00001 0.00012 -0.00002 0.00010 1.82811 A22 1.95618 -0.00001 -0.00000 -0.00004 -0.00004 1.95614 A23 1.95930 0.00000 -0.00009 0.00005 -0.00003 1.95926 A24 1.90642 -0.00000 -0.00031 0.00005 -0.00026 1.90616 A25 1.93915 -0.00001 -0.00043 0.00007 -0.00036 1.93878 A26 1.87516 0.00000 0.00065 -0.00010 0.00055 1.87571 A27 2.08529 -0.00002 0.00004 -0.00011 -0.00007 2.08522 A28 2.12762 0.00001 -0.00009 0.00007 -0.00002 2.12759 A29 2.06560 0.00001 0.00003 0.00005 0.00008 2.06569 A30 2.07232 -0.00002 -0.00005 -0.00002 -0.00006 2.07225 A31 2.13402 0.00001 -0.00003 -0.00003 -0.00006 2.13396 A32 2.07521 0.00001 0.00008 0.00004 0.00013 2.07534 A33 2.06529 0.00000 -0.00001 -0.00000 -0.00001 2.06528 A34 2.09065 -0.00002 -0.00004 -0.00001 -0.00005 2.09061 A35 2.12645 0.00002 0.00006 -0.00000 0.00005 2.12650 A36 2.07764 -0.00000 -0.00002 -0.00002 -0.00004 2.07759 A37 2.06174 0.00001 0.00006 0.00002 0.00008 2.06182 A38 2.14298 -0.00001 -0.00003 -0.00000 -0.00003 2.14294 A39 2.07620 0.00000 -0.00001 0.00006 0.00005 2.07626 A40 2.04792 0.00001 -0.00005 0.00008 0.00003 2.04795 A41 2.08975 -0.00000 0.00007 -0.00002 0.00005 2.08980 A42 2.14442 -0.00001 -0.00001 -0.00007 -0.00008 2.14434 A43 2.22122 -0.00001 -0.00006 -0.00004 -0.00011 2.22111 A44 2.04743 0.00001 0.00009 0.00002 0.00011 2.04754 A45 2.01450 0.00001 -0.00003 0.00003 -0.00000 2.01450 A46 1.96841 0.00000 0.00001 -0.00001 0.00000 1.96842 A47 2.19509 -0.00001 0.00002 -0.00004 -0.00002 2.19507 A48 2.11820 0.00001 -0.00003 0.00005 0.00002 2.11822 A49 1.95183 -0.00001 0.00001 -0.00002 -0.00001 1.95182 A50 2.10186 0.00000 -0.00003 -0.00001 -0.00003 2.10183 A51 2.22937 0.00001 0.00002 0.00003 0.00005 2.22942 A52 1.99849 0.00000 -0.00001 0.00000 -0.00001 1.99848 A53 2.09949 -0.00000 -0.00002 0.00001 -0.00001 2.09948 A54 2.18512 -0.00000 0.00004 -0.00001 0.00002 2.18514 A55 2.12068 0.00001 -0.00000 0.00001 0.00001 2.12069 A56 2.07901 0.00000 0.00001 0.00001 0.00001 2.07902 A57 2.08349 -0.00001 -0.00001 -0.00002 -0.00002 2.08347 A58 2.10351 0.00000 -0.00000 0.00002 0.00001 2.10352 A59 2.10810 -0.00000 0.00002 -0.00000 0.00002 2.10811 A60 2.07151 -0.00000 -0.00002 -0.00001 -0.00003 2.07148 A61 2.08755 0.00000 0.00002 -0.00001 0.00001 2.08756 A62 2.10135 0.00000 -0.00001 0.00001 -0.00000 2.10135 A63 2.09428 -0.00000 -0.00001 0.00000 -0.00001 2.09427 A64 2.10053 -0.00001 -0.00002 0.00000 -0.00001 2.10052 A65 2.09070 0.00000 0.00000 0.00000 0.00001 2.09070 A66 2.09195 0.00000 0.00001 -0.00001 0.00001 2.09196 A67 2.08665 0.00001 0.00001 0.00000 0.00001 2.08666 A68 2.09375 -0.00001 -0.00001 0.00000 -0.00001 2.09374 A69 2.10278 -0.00000 0.00000 -0.00001 -0.00001 2.10278 A70 2.10462 -0.00000 0.00000 0.00000 0.00000 2.10462 A71 2.07944 -0.00000 0.00000 -0.00000 0.00000 2.07944 A72 2.09912 0.00000 -0.00000 -0.00000 -0.00000 2.09912 A73 3.14181 0.00000 0.00025 -0.00025 0.00001 3.14182 A74 3.14156 -0.00001 0.00054 -0.00033 0.00021 3.14177 D1 -0.00817 -0.00000 0.00001 -0.00007 -0.00006 -0.00823 D2 3.07527 -0.00000 0.00007 -0.00012 -0.00005 3.07523 D3 0.00122 0.00000 0.00000 0.00003 0.00003 0.00125 D4 3.12744 0.00000 0.00011 0.00007 0.00018 3.12762 D5 -2.88053 -0.00001 -0.00069 -0.00057 -0.00126 -2.88178 D6 -0.81565 -0.00002 -0.00098 -0.00054 -0.00152 -0.81718 D7 1.29671 -0.00001 -0.00020 -0.00066 -0.00086 1.29585 D8 0.00351 -0.00001 0.00046 -0.00062 -0.00016 0.00335 D9 3.13563 0.00000 -0.00010 0.00011 0.00001 3.13564 D10 -0.01085 0.00001 -0.00026 0.00034 0.00008 -0.01077 D11 3.13049 0.00000 -0.00015 0.00020 0.00006 3.13055 D12 -0.01162 -0.00001 0.00027 -0.00038 -0.00011 -0.01173 D13 -3.03038 -0.00001 0.00050 -0.00037 0.00013 -3.03025 D14 0.00500 0.00001 -0.00046 0.00063 0.00017 0.00517 D15 -3.12729 -0.00000 0.00009 -0.00009 0.00001 -3.12729 D16 0.01490 0.00000 -0.00000 0.00002 0.00002 0.01492 D17 -3.12645 0.00000 -0.00011 0.00015 0.00004 -3.12641 D18 3.02121 -0.00000 -0.00025 0.00001 -0.00024 3.02097 D19 -0.12015 0.00000 -0.00035 0.00014 -0.00022 -0.12036 D20 1.75554 -0.00001 -0.00031 -0.00002 -0.00033 1.75521 D21 -0.35440 0.00000 -0.00017 -0.00006 -0.00023 -0.35463 D22 -2.44304 -0.00000 -0.00018 -0.00008 -0.00026 -2.44330 D23 -1.23761 -0.00001 -0.00004 -0.00001 -0.00005 -1.23766 D24 2.93563 0.00000 0.00010 -0.00005 0.00005 2.93568 D25 0.84699 -0.00000 0.00009 -0.00007 0.00002 0.84702 D26 0.01308 0.00000 -0.00003 0.00010 0.00007 0.01316 D27 -3.07326 0.00000 -0.00009 0.00015 0.00006 -3.07319 D28 -0.01236 -0.00000 0.00003 -0.00009 -0.00005 -0.01241 D29 -3.14049 -0.00000 -0.00013 -0.00003 -0.00016 -3.14065 D30 1.20787 -0.00000 -0.00016 -0.00004 -0.00020 1.20767 D31 -0.89048 0.00000 -0.00007 -0.00001 -0.00008 -0.89056 D32 -2.95606 0.00000 -0.00042 0.00005 -0.00037 -2.95643 D33 -2.99431 -0.00000 -0.00022 0.00002 -0.00020 -2.99451 D34 1.19053 0.00000 -0.00013 0.00005 -0.00008 1.19045 D35 -0.87506 0.00000 -0.00048 0.00010 -0.00038 -0.87543 D36 -0.89300 -0.00000 -0.00022 -0.00000 -0.00022 -0.89322 D37 -2.99134 0.00000 -0.00013 0.00002 -0.00010 -2.99145 D38 1.22626 0.00000 -0.00048 0.00008 -0.00040 1.22586 D39 -0.08484 -0.00000 -0.00047 0.00001 -0.00046 -0.08530 D40 -3.12097 -0.00000 -0.00023 -0.00007 -0.00030 -3.12127 D41 1.93293 0.00000 -0.00050 -0.00001 -0.00051 1.93242 D42 -1.10320 0.00000 -0.00027 -0.00008 -0.00035 -1.10355 D43 -2.24509 -0.00001 -0.00081 0.00004 -0.00077 -2.24586 D44 1.00196 -0.00001 -0.00058 -0.00003 -0.00061 1.00135 D45 0.14391 0.00001 0.00124 -0.00007 0.00117 0.14508 D46 -3.00609 0.00001 0.00071 0.00002 0.00073 -3.00536 D47 -1.89657 -0.00000 0.00142 -0.00012 0.00130 -1.89527 D48 1.23661 -0.00000 0.00089 -0.00003 0.00086 1.23747 D49 2.30225 0.00000 0.00164 -0.00015 0.00149 2.30373 D50 -0.84775 0.00000 0.00111 -0.00006 0.00105 -0.84671 D51 -3.06622 0.00000 0.00007 0.00006 0.00013 -3.06608 D52 0.01320 -0.00000 0.00015 0.00002 0.00017 0.01337 D53 -0.02634 0.00000 -0.00016 0.00013 -0.00003 -0.02637 D54 3.05307 -0.00000 -0.00008 0.00009 0.00001 3.05308 D55 0.01830 -0.00001 -0.00028 0.00001 -0.00027 0.01803 D56 3.10937 -0.00001 -0.00014 -0.00004 -0.00018 3.10919 D57 -3.01898 -0.00001 -0.00005 -0.00006 -0.00010 -3.01908 D58 0.07209 -0.00000 0.00009 -0.00010 -0.00001 0.07208 D59 3.13614 0.00000 -0.00019 0.00025 0.00006 3.13620 D60 -0.04844 -0.00000 0.00021 -0.00010 0.00011 -0.04833 D61 0.05460 0.00001 -0.00027 0.00030 0.00003 0.05463 D62 -3.12998 0.00000 0.00014 -0.00005 0.00008 -3.12990 D63 -3.10485 -0.00000 0.00022 -0.00033 -0.00011 -3.10496 D64 0.07933 -0.00000 -0.00005 -0.00018 -0.00023 0.07910 D65 0.08034 -0.00000 -0.00019 0.00003 -0.00017 0.08018 D66 -3.01865 -0.00000 -0.00046 0.00017 -0.00029 -3.01894 D67 -0.03522 0.00000 0.00012 0.00001 0.00013 -0.03509 D68 3.06170 0.00000 0.00040 -0.00014 0.00026 3.06196 D69 3.04921 0.00000 0.00007 -0.00001 0.00005 3.04926 D70 -0.04070 0.00000 -0.00007 0.00003 -0.00004 -0.04073 D71 0.06270 0.00000 -0.00090 0.00025 -0.00065 0.06205 D72 3.14149 0.00000 -0.00084 0.00020 -0.00063 3.14086 D73 -3.07062 0.00000 -0.00038 0.00016 -0.00022 -3.07084 D74 0.00817 0.00000 -0.00031 0.00011 -0.00020 0.00797 D75 0.00603 0.00000 -0.00002 0.00003 0.00001 0.00604 D76 3.13340 0.00000 0.00015 -0.00003 0.00012 3.13352 D77 -3.11880 -0.00000 -0.00014 -0.00002 -0.00016 -3.11896 D78 0.00857 -0.00000 0.00003 -0.00007 -0.00005 0.00852 D79 -2.98079 -0.00001 -0.00116 -0.00028 -0.00144 -2.98223 D80 0.15785 -0.00001 -0.00116 -0.00029 -0.00145 0.15641 D81 0.17580 -0.00001 -0.00134 -0.00023 -0.00156 0.17423 D82 -2.96875 -0.00001 -0.00133 -0.00023 -0.00157 -2.97031 D83 -3.14010 0.00000 -0.00005 -0.00001 -0.00006 -3.14016 D84 0.01425 -0.00000 -0.00014 -0.00001 -0.00015 0.01410 D85 0.00445 -0.00000 -0.00005 -0.00000 -0.00006 0.00439 D86 -3.12438 -0.00000 -0.00014 -0.00001 -0.00015 -3.12453 D87 3.14017 -0.00000 0.00006 -0.00000 0.00006 3.14023 D88 0.00099 -0.00000 0.00001 0.00000 0.00001 0.00100 D89 -0.00431 0.00000 0.00006 -0.00000 0.00006 -0.00425 D90 3.13969 -0.00000 0.00001 -0.00000 0.00001 3.13970 D91 -0.00157 0.00000 0.00001 0.00001 0.00002 -0.00155 D92 -3.13895 -0.00000 -0.00002 0.00000 -0.00002 -3.13897 D93 3.12753 0.00000 0.00009 0.00002 0.00011 3.12764 D94 -0.00986 0.00000 0.00007 0.00001 0.00008 -0.00978 D95 -0.00151 0.00000 0.00003 -0.00001 0.00002 -0.00149 D96 -3.14127 0.00000 0.00002 0.00000 0.00002 -3.14125 D97 3.13589 0.00000 0.00006 -0.00000 0.00006 3.13595 D98 -0.00387 0.00000 0.00005 0.00001 0.00005 -0.00382 D99 0.00165 -0.00000 -0.00002 0.00000 -0.00002 0.00163 D100 3.14144 0.00000 -0.00001 0.00000 -0.00000 3.14143 D101 3.14141 -0.00000 -0.00001 -0.00001 -0.00002 3.14139 D102 -0.00199 -0.00000 0.00000 -0.00001 -0.00000 -0.00199 D103 0.00128 -0.00000 -0.00002 0.00000 -0.00002 0.00126 D104 3.14044 0.00000 0.00003 0.00000 0.00003 3.14047 D105 -3.13849 -0.00000 -0.00004 0.00000 -0.00004 -3.13853 D106 0.00066 0.00000 0.00001 0.00000 0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.007398 0.000006 NO RMS Displacement 0.001745 0.000004 NO Predicted change in Energy=-9.128043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171580 5.337031 7.759420 2 9 0 -0.064832 7.412870 1.233952 3 9 0 2.954090 10.137681 4.859205 4 8 0 2.659167 5.909485 5.074462 5 1 0 1.710329 5.734905 5.007389 6 7 0 4.859046 6.184587 1.579689 7 7 0 4.828384 8.202052 2.604090 8 7 0 4.672357 7.207118 3.505431 9 7 0 1.851994 7.718600 8.778026 10 7 0 -0.034530 9.144762 15.999353 11 6 0 4.939445 7.537089 1.468911 12 6 0 4.682141 6.016364 2.877537 13 6 0 4.376195 7.497374 4.883255 14 6 0 2.865047 7.302126 5.167662 15 6 0 2.036718 8.089763 4.105715 16 6 0 1.298836 7.386912 3.150056 17 6 0 0.640865 8.100765 2.157299 18 6 0 0.651215 9.498151 2.123842 19 6 0 1.415354 10.187306 3.051317 20 6 0 2.105089 9.479422 3.999685 21 6 0 2.501676 7.833469 6.496387 22 6 0 2.163306 7.109242 7.622533 23 6 0 1.764820 5.494479 9.385934 24 6 0 1.637159 6.842422 9.764847 25 6 0 1.282165 7.313919 11.110187 26 6 0 1.235962 6.439032 12.204661 27 6 0 0.896646 6.905840 13.465700 28 6 0 0.599827 8.264105 13.644699 29 6 0 0.646477 9.149073 12.557414 30 6 0 0.986547 8.671841 11.301756 31 6 0 0.249928 8.749610 14.943250 32 1 0 5.092143 8.046755 0.527299 33 1 0 4.558566 5.081710 3.403571 34 1 0 1.268850 6.304052 3.123937 35 1 0 0.020894 9.999651 1.388496 36 1 0 2.503626 8.911248 6.619038 37 1 0 1.619615 4.616555 10.002103 38 1 0 1.475636 5.387647 12.085625 39 1 0 0.863884 6.227518 14.311669 40 1 0 0.415399 10.199132 12.703084 41 1 0 1.025158 9.345710 10.452745 42 1 0 4.670755 8.526396 5.076473 43 1 0 4.937472 6.822234 5.533294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203636 0.000000 3 F 5.663021 5.448022 0.000000 4 O 2.788269 4.942656 4.243931 0.000000 5 H 2.818640 4.495063 4.577480 0.967093 0.000000 6 N 6.791899 5.086530 5.478232 4.138669 4.676083 7 N 6.468723 5.142339 3.513570 4.008005 4.645958 8 N 5.277076 5.257652 3.656958 2.863327 3.632753 9 N 2.609898 7.789784 4.735369 4.200096 4.262958 10 N 9.341426 14.866655 11.576729 11.707957 11.640229 11 C 7.216081 5.011329 4.711560 4.566044 5.118191 12 C 5.531472 5.213957 4.888601 2.988365 3.667036 13 C 4.218973 5.748675 2.999030 2.346516 3.198209 14 C 3.325613 4.906173 2.853672 1.410858 1.953264 15 C 4.576602 3.622391 2.367126 2.465670 2.542617 16 C 5.119564 2.351960 3.637002 2.781480 2.519552 17 C 6.431568 1.350474 4.098820 4.169543 3.855393 18 C 7.168415 2.377609 3.632416 5.061280 4.857837 19 C 6.801711 3.631978 2.374580 4.892845 4.872073 20 C 5.594590 4.077803 1.375820 3.769164 3.897783 21 C 2.817165 5.870016 2.862593 2.397579 2.692083 22 C 1.777509 6.772795 4.175256 2.859713 2.988806 23 C 1.683981 8.572202 6.592796 4.422768 4.385479 24 C 2.563892 8.717703 6.054615 4.890253 4.885217 25 C 3.990838 9.968160 7.060010 6.348113 6.318287 26 C 4.674394 11.090396 8.401648 7.290108 7.247175 27 C 6.053780 12.279950 9.420702 8.632038 8.577657 28 C 6.758304 12.457648 9.286428 9.123271 9.068251 29 C 6.314931 11.477855 8.097213 8.398834 8.354113 30 C 5.007335 10.200543 6.893937 7.014802 6.983445 31 C 8.182045 13.777910 10.532198 10.548162 10.485349 32 H 8.256867 5.243621 5.263900 5.582471 6.070627 33 H 4.973561 5.614033 5.500551 2.661730 3.333369 34 H 4.820555 2.565195 4.532978 2.427594 2.016488 35 H 8.182552 2.592812 4.546264 6.105432 5.842828 36 H 3.766398 6.151525 2.191818 3.379421 3.649093 37 H 2.419375 9.356132 7.662444 5.199421 5.119189 38 H 4.382117 11.146002 8.773243 7.129478 7.090634 39 H 6.740549 13.164127 10.440661 9.415422 9.355680 40 H 7.152902 11.812487 8.244705 9.035011 8.990544 41 H 4.963647 9.482093 5.969563 6.588137 6.569571 42 H 4.859643 6.199250 2.364399 3.300714 4.069559 43 H 3.848587 6.622404 3.921783 2.496860 3.445767 6 7 8 9 10 6 N 0.000000 7 N 2.262853 0.000000 8 N 2.188356 1.351538 0.000000 9 N 7.950572 6.870961 6.001359 0.000000 10 N 15.512460 14.281796 13.491010 7.598716 0.000000 11 C 1.359411 1.320281 2.080296 7.936526 15.442111 12 C 1.320607 2.207577 1.346195 6.761886 14.290413 13 C 3.587492 2.428093 1.438874 4.646480 12.072118 14 C 4.254230 3.352083 2.457317 3.772857 11.363467 15 C 4.239816 3.171890 2.843589 4.690669 12.118652 16 C 4.072681 3.663364 3.396948 5.664808 13.037344 17 C 4.668877 4.212504 4.343845 6.741432 13.897789 18 C 5.383460 4.399914 4.829824 6.991912 13.896941 19 C 5.481465 3.973665 4.437995 6.251428 13.070605 20 C 4.929158 3.315976 3.463888 5.098734 12.193523 21 C 5.696483 4.549659 3.748331 2.375112 9.922610 22 C 6.681164 5.786332 4.822389 1.342906 8.896345 23 C 8.425434 7.918951 6.779912 2.307351 7.765278 24 C 8.821003 7.956692 6.966040 1.337033 6.853057 25 C 10.242063 9.258409 8.326891 2.434635 5.384201 26 C 11.228602 10.401188 9.384848 3.709262 4.830612 27 C 12.549824 11.623825 10.656159 4.852583 3.507030 28 C 12.962630 11.822842 10.977589 5.054701 2.592752 29 C 12.126185 10.837613 10.095409 4.217025 3.508665 30 C 10.756452 9.519968 8.747187 2.833175 4.830494 31 C 14.366909 13.172583 12.359647 6.452875 1.162934 32 H 2.151634 2.099225 3.122576 8.870216 16.336243 33 H 2.152480 3.232416 2.130888 6.569892 14.009235 34 H 3.910049 4.067300 3.541881 5.857450 13.249331 35 H 6.164332 5.274561 5.823725 7.947407 14.635951 36 H 6.194975 4.693321 4.159567 2.551129 9.720447 37 H 9.159131 8.825111 7.631316 3.342910 7.694665 38 H 11.066041 10.443242 9.335375 4.063890 5.631499 39 H 13.344155 12.517326 11.499515 5.815573 3.487942 40 H 12.632991 11.200555 10.567433 4.860342 3.489918 41 H 10.169686 8.796241 8.132699 2.477060 5.650503 42 H 4.212721 2.498544 2.051504 4.722228 11.909299 43 H 4.005463 3.239758 2.081021 4.566391 11.817502 11 12 13 14 15 11 C 0.000000 12 C 2.088789 0.000000 13 C 3.460718 2.511951 0.000000 14 C 4.247245 3.193695 1.550025 0.000000 15 C 3.960304 3.578501 2.535478 1.560204 0.000000 16 C 4.012833 3.660522 3.533598 2.555571 1.397051 17 C 4.389691 4.603844 4.663432 3.827152 2.396841 18 C 4.760631 5.379522 5.049054 4.357571 2.798391 19 C 4.684748 5.300835 4.399807 3.860672 2.428484 20 C 4.267440 4.460178 3.141199 2.585020 1.395374 21 C 5.595183 4.599171 2.495792 1.476439 2.448916 22 C 6.764396 5.482143 3.542763 2.560475 3.653143 23 C 8.770960 7.151388 5.577185 4.719311 5.889834 24 C 8.956015 7.575574 5.635709 4.780496 5.808725 25 C 10.314053 9.001111 6.955671 6.149736 7.087589 26 C 11.409551 9.952389 8.036426 7.274490 8.304159 27 C 12.675395 11.279643 9.279846 8.537510 9.503198 28 C 12.946453 11.732408 9.571402 8.827048 9.648174 29 C 11.999290 10.945340 8.690893 7.933580 8.630535 30 C 10.658231 9.574781 7.352975 6.559877 7.295525 31 C 14.318505 13.141407 10.945213 10.222337 11.003644 32 H 1.081531 3.132763 4.448454 5.200711 4.705585 33 H 3.149106 1.079611 2.838689 3.303070 3.987620 34 H 4.211028 3.434244 3.764944 2.778634 2.177675 35 H 5.501166 6.309600 6.119100 5.444994 3.885164 36 H 5.860489 5.208177 2.918646 2.196904 2.685076 37 H 9.610731 7.880226 6.488486 5.668792 6.855986 38 H 11.372453 9.770662 8.046013 7.311217 8.443649 39 H 13.537415 12.056660 10.141196 9.421905 10.440546 40 H 12.400004 11.499652 9.172629 8.436586 8.999604 41 H 9.965040 9.046648 6.757589 5.957644 6.548698 42 H 3.750390 3.337021 1.087651 2.183514 2.840981 43 H 4.126770 2.787053 1.092427 2.158454 3.472605 16 17 18 19 20 16 C 0.000000 17 C 1.388552 0.000000 18 C 2.435130 1.397825 0.000000 19 C 2.804555 2.398490 1.385299 0.000000 20 C 2.398022 2.727459 2.373371 1.369757 0.000000 21 C 3.583876 4.728821 5.031355 4.311514 3.016615 22 C 4.563711 5.759316 6.182953 5.561467 4.329685 23 C 6.533347 7.765897 8.367048 7.891269 6.708743 24 C 6.645780 7.775012 8.149230 7.503928 6.356872 25 C 7.960483 9.010249 9.269486 8.556838 7.478359 26 C 9.104302 10.201225 10.550975 9.892697 8.793236 27 C 10.334685 11.374234 11.636927 10.931443 9.883780 28 C 10.554412 11.488634 11.586875 10.797385 9.837129 29 C 9.593184 10.452817 10.439412 9.593487 8.687428 30 C 8.258255 9.168790 9.221136 8.399420 7.431256 31 C 11.917910 12.808371 12.847513 12.035085 11.123662 32 H 4.658693 4.740642 4.937341 4.946857 4.799218 33 H 4.000509 5.100614 6.034074 6.005912 5.070974 34 H 1.083590 2.134697 3.403517 3.886694 3.398412 35 H 3.400388 2.140372 1.090661 2.178235 3.381245 36 H 3.976048 4.902436 4.897211 3.942245 2.709735 37 H 7.397860 8.639364 9.318518 8.910017 7.740296 38 H 9.158205 10.326156 10.808008 10.230302 9.084121 39 H 11.230093 12.299898 12.620832 11.949040 10.883588 40 H 9.997469 10.754885 10.605062 9.703435 8.895065 41 H 7.565782 8.397141 8.338687 7.459334 6.544166 42 H 4.047140 4.994272 5.081244 4.178219 2.941152 43 H 4.386155 5.611845 6.095645 5.467104 4.175524 21 22 23 24 25 21 C 0.000000 22 C 1.381015 0.000000 23 C 3.789896 2.424012 0.000000 24 C 3.523122 2.222056 1.405995 0.000000 25 C 4.800447 3.603059 2.552718 1.469106 0.000000 26 C 6.010897 4.722823 3.019453 2.505270 1.401940 27 C 7.211653 5.982341 4.403426 3.774745 2.421486 28 C 7.409510 6.328085 5.212017 4.260339 2.791449 29 C 6.473687 5.551102 4.966391 3.755066 2.422056 30 C 5.107842 4.166913 3.791004 2.476320 1.402869 31 C 8.789720 7.742398 6.616233 5.690135 4.221267 32 H 6.510455 7.733004 9.801051 9.935774 11.271668 33 H 4.622606 5.258117 6.615441 7.218071 8.666573 34 H 3.902870 4.656795 6.333561 6.672868 8.049857 35 H 6.077597 7.197750 9.343280 9.096355 10.164411 36 H 1.084737 2.090465 4.458235 3.863537 4.920757 37 H 4.839071 3.488759 1.082358 2.238545 2.935557 38 H 6.186629 4.832802 2.717236 2.743806 2.167818 39 H 8.144941 6.870988 5.060820 4.652919 3.406569 40 H 6.962183 6.197951 5.912544 4.625304 3.407793 41 H 4.485504 3.782495 4.064132 2.667246 2.150921 42 H 2.683507 3.844223 6.017344 5.832608 7.025550 43 H 2.807712 3.484722 5.164445 5.366424 6.686162 26 27 28 29 30 26 C 0.000000 27 C 1.386818 0.000000 28 C 2.410242 1.401793 0.000000 29 C 2.795755 2.433035 1.402687 0.000000 30 C 2.421339 2.794548 2.409395 1.385668 0.000000 31 C 3.716302 2.449671 1.429818 2.451333 3.716065 32 H 12.402245 13.649399 13.867022 12.872557 11.547102 33 H 9.504799 10.862023 11.431533 10.753638 9.382414 34 H 9.081787 10.365942 10.722678 9.872790 8.518382 35 H 11.451805 12.497899 12.392005 11.218716 10.048298 36 H 6.238430 7.313059 7.307746 6.226546 4.928153 37 H 2.884420 4.214264 5.254816 5.293423 4.305255 38 H 1.084907 2.131841 3.386999 3.880517 3.411684 39 H 2.150037 1.084830 2.159226 3.414697 3.879347 40 H 3.880734 3.414521 2.159857 1.085007 2.150011 41 H 3.400357 3.879096 3.396962 2.147487 1.084625 42 H 8.183273 9.340730 9.489771 8.517454 7.235239 43 H 7.639055 8.902715 9.310695 8.553659 7.232289 31 32 33 34 35 31 C 0.000000 32 H 15.223688 0.000000 33 H 12.852317 4.165229 0.000000 34 H 12.112601 4.939343 3.520589 0.000000 35 H 13.614199 5.502094 6.988358 4.269263 0.000000 36 H 8.625415 6.675106 5.406234 4.531873 5.891278 37 H 6.585828 10.658171 7.238399 7.090828 10.282406 38 H 4.579430 12.399390 9.218249 9.010794 11.739482 39 H 2.671476 14.532606 11.573683 11.195320 13.488811 40 H 2.673357 13.219470 11.394506 10.375937 11.323221 41 H 4.595754 10.804727 8.964236 7.938670 9.143128 42 H 10.814196 4.593757 3.831064 4.508233 6.114971 43 H 10.688083 5.155905 2.776457 4.419536 7.172731 36 37 38 39 40 36 H 0.000000 37 H 5.538140 0.000000 38 H 6.584535 2.226292 0.000000 39 H 8.310700 4.662477 2.456603 0.000000 40 H 6.560103 6.317484 4.965455 4.308410 0.000000 41 H 4.131820 4.787627 4.305287 4.963912 2.482773 42 H 2.687762 6.989860 8.317977 10.250168 8.892204 43 H 3.386210 5.986940 7.548205 9.695756 9.124608 41 42 43 41 H 0.000000 42 H 6.547209 0.000000 43 H 6.773118 1.784374 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401673 0.0577962 0.0549396 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1990225512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1542427395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000515 -0.000237 -0.000044 Rot= 1.000000 0.000003 -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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3315 2715. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3003 2894. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105688 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008040 0.000003445 -0.000018133 2 9 -0.000005512 0.000006648 -0.000000260 3 9 0.000005983 0.000023947 0.000009877 4 8 0.000019174 0.000038118 -0.000030934 5 1 -0.000012657 -0.000001399 0.000012853 6 7 0.000000716 -0.000002501 0.000021045 7 7 -0.000002702 0.000014780 0.000014023 8 7 -0.000013699 0.000014150 -0.000006362 9 7 -0.000009439 -0.000014470 0.000003404 10 7 -0.000008689 -0.000004510 -0.000006159 11 6 -0.000001419 -0.000022271 0.000012308 12 6 0.000008666 -0.000005398 -0.000026128 13 6 0.000021588 -0.000001788 -0.000008394 14 6 0.000028141 -0.000057143 0.000006122 15 6 -0.000009047 0.000039512 -0.000015414 16 6 -0.000018734 -0.000022697 -0.000006248 17 6 0.000015714 -0.000000599 0.000018239 18 6 -0.000001763 0.000002990 -0.000005795 19 6 0.000003846 0.000000129 -0.000006865 20 6 -0.000021959 -0.000025532 -0.000005098 21 6 -0.000010947 0.000028840 0.000012164 22 6 -0.000007866 0.000000915 0.000008456 23 6 -0.000004680 -0.000001158 0.000033644 24 6 0.000004960 0.000003043 -0.000025434 25 6 0.000002525 -0.000009420 0.000000459 26 6 -0.000007183 0.000008382 0.000010526 27 6 0.000003197 -0.000007626 -0.000013885 28 6 -0.000012004 0.000005511 0.000007680 29 6 0.000002517 -0.000012740 -0.000007105 30 6 0.000001752 0.000012001 0.000008710 31 6 0.000018839 0.000004866 0.000006712 32 1 -0.000000423 0.000001701 0.000003748 33 1 -0.000003402 -0.000004345 -0.000006561 34 1 0.000006982 0.000003539 0.000000679 35 1 0.000004365 0.000001455 0.000001863 36 1 0.000002919 -0.000005823 -0.000002665 37 1 0.000001880 0.000001754 -0.000001324 38 1 -0.000001432 -0.000002053 -0.000000533 39 1 -0.000001182 0.000000004 0.000002572 40 1 -0.000000557 0.000001622 0.000001924 41 1 0.000001849 -0.000002674 -0.000001299 42 1 -0.000006498 -0.000006493 0.000000094 43 1 -0.000001858 -0.000006712 -0.000002504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057143 RMS 0.000013031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035700 RMS 0.000007926 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.03D-07 DEPred=-9.13D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.13D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00507 0.00848 0.01069 0.01184 Eigenvalues --- 0.01300 0.01497 0.01565 0.01720 0.01792 Eigenvalues --- 0.01809 0.01838 0.01971 0.02019 0.02061 Eigenvalues --- 0.02064 0.02119 0.02123 0.02131 0.02161 Eigenvalues --- 0.02166 0.02167 0.02189 0.02197 0.02200 Eigenvalues --- 0.02247 0.02282 0.02299 0.02382 0.02403 Eigenvalues --- 0.02463 0.02502 0.02544 0.03254 0.04356 Eigenvalues --- 0.05488 0.05519 0.06136 0.06710 0.07672 Eigenvalues --- 0.07834 0.08452 0.09226 0.11965 0.12800 Eigenvalues --- 0.15721 0.15834 0.15971 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16021 0.16061 0.16090 Eigenvalues --- 0.16167 0.16753 0.21429 0.22038 0.22284 Eigenvalues --- 0.22707 0.23017 0.23304 0.23580 0.23703 Eigenvalues --- 0.23995 0.24036 0.24824 0.24959 0.24993 Eigenvalues --- 0.25064 0.25140 0.25616 0.25895 0.26475 Eigenvalues --- 0.26911 0.28542 0.30633 0.33255 0.34365 Eigenvalues --- 0.34450 0.34898 0.34925 0.35251 0.35298 Eigenvalues --- 0.35308 0.35370 0.35385 0.35548 0.35730 Eigenvalues --- 0.35827 0.35904 0.36220 0.36552 0.39420 Eigenvalues --- 0.40720 0.41213 0.41299 0.41605 0.42330 Eigenvalues --- 0.43194 0.44243 0.44403 0.45362 0.45577 Eigenvalues --- 0.46434 0.46600 0.46709 0.46861 0.48195 Eigenvalues --- 0.48829 0.49828 0.51488 0.52225 0.53599 Eigenvalues --- 0.53818 0.54590 0.55269 0.56750 0.56915 Eigenvalues --- 0.60213 0.70429 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.33538306D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91704 -0.81728 -0.03900 -0.06077 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00148057 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35901 -0.00000 -0.00006 0.00000 -0.00006 3.35895 R2 3.18226 0.00002 -0.00000 0.00004 0.00004 3.18230 R3 2.55203 0.00000 0.00002 0.00001 0.00003 2.55205 R4 2.59992 0.00002 -0.00006 0.00003 -0.00004 2.59989 R5 1.82754 0.00001 0.00005 -0.00000 0.00005 1.82759 R6 2.66614 -0.00004 -0.00007 -0.00007 -0.00014 2.66600 R7 2.56891 -0.00001 -0.00001 -0.00001 -0.00001 2.56890 R8 2.49559 -0.00003 0.00001 -0.00002 -0.00002 2.49557 R9 2.55404 -0.00002 0.00000 -0.00001 -0.00001 2.55403 R10 2.49497 0.00000 0.00000 0.00000 0.00000 2.49497 R11 2.54394 0.00002 0.00001 0.00001 0.00002 2.54396 R12 2.71908 -0.00001 -0.00002 -0.00001 -0.00003 2.71905 R13 2.53772 -0.00000 0.00003 -0.00001 0.00001 2.53774 R14 2.52663 -0.00001 -0.00002 0.00001 -0.00002 2.52661 R15 2.19763 -0.00000 -0.00001 0.00000 -0.00001 2.19762 R16 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 R17 2.04017 0.00000 0.00001 0.00000 0.00001 2.04018 R18 2.92912 -0.00000 0.00017 -0.00004 0.00013 2.92925 R19 2.05536 -0.00001 0.00003 -0.00003 0.00001 2.05537 R20 2.06439 0.00000 0.00000 0.00000 0.00001 2.06439 R21 2.94836 0.00003 -0.00007 0.00013 0.00007 2.94842 R22 2.79007 0.00003 -0.00002 0.00005 0.00003 2.79010 R23 2.64004 0.00001 -0.00002 0.00002 0.00000 2.64004 R24 2.63688 0.00000 -0.00006 0.00001 -0.00005 2.63682 R25 2.62398 -0.00001 0.00002 -0.00002 -0.00000 2.62398 R26 2.04769 -0.00000 -0.00000 -0.00001 -0.00001 2.04767 R27 2.64151 -0.00000 -0.00005 0.00001 -0.00004 2.64146 R28 2.61784 -0.00001 -0.00000 -0.00001 -0.00001 2.61783 R29 2.06105 -0.00000 0.00001 -0.00001 -0.00000 2.06105 R30 2.58847 -0.00000 0.00004 -0.00000 0.00004 2.58851 R31 2.60974 0.00001 -0.00003 0.00005 0.00002 2.60976 R32 2.04986 -0.00001 0.00000 -0.00001 -0.00001 2.04984 R33 2.65695 -0.00001 0.00004 -0.00003 0.00001 2.65696 R34 2.04536 -0.00000 -0.00001 -0.00000 -0.00001 2.04535 R35 2.77621 0.00001 -0.00000 0.00002 0.00001 2.77622 R36 2.64928 0.00000 0.00001 0.00000 0.00001 2.64930 R37 2.65104 0.00000 0.00001 0.00000 0.00001 2.65105 R38 2.62071 -0.00001 -0.00002 -0.00000 -0.00002 2.62069 R39 2.05018 0.00000 0.00001 -0.00000 0.00000 2.05018 R40 2.64901 0.00000 -0.00001 0.00000 -0.00000 2.64900 R41 2.05003 0.00000 0.00001 -0.00000 0.00001 2.05004 R42 2.65069 -0.00000 -0.00001 -0.00000 -0.00001 2.65068 R43 2.70197 -0.00000 0.00002 -0.00001 0.00001 2.70198 R44 2.61853 -0.00000 0.00000 -0.00000 -0.00000 2.61853 R45 2.05037 0.00000 0.00001 0.00000 0.00001 2.05038 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 A1 1.55083 0.00000 0.00001 0.00002 0.00003 1.55087 A2 1.90280 -0.00000 -0.00010 0.00002 -0.00008 1.90273 A3 1.78723 -0.00000 0.00001 0.00000 0.00001 1.78724 A4 1.78477 -0.00002 0.00002 -0.00002 -0.00000 1.78477 A5 1.91692 0.00001 -0.00002 0.00002 0.00000 1.91692 A6 2.11048 -0.00001 0.00002 -0.00000 0.00001 2.11050 A7 2.24793 0.00000 -0.00003 0.00001 -0.00002 2.24791 A8 1.95515 0.00001 0.00000 0.00002 0.00003 1.95517 A9 2.01092 0.00001 -0.00001 0.00001 0.00000 2.01092 A10 2.15094 -0.00000 -0.00001 0.00001 0.00000 2.15095 A11 2.12128 -0.00001 0.00002 -0.00002 -0.00001 2.12127 A12 1.92483 -0.00000 0.00000 -0.00001 -0.00001 1.92482 A13 2.21988 -0.00001 -0.00003 -0.00001 -0.00004 2.21984 A14 2.13847 0.00001 0.00003 0.00003 0.00005 2.13853 A15 1.92939 0.00000 0.00005 0.00000 0.00005 1.92944 A16 1.88096 0.00000 0.00003 0.00001 0.00004 1.88101 A17 1.91705 -0.00000 -0.00003 -0.00002 -0.00004 1.91700 A18 1.92902 -0.00000 -0.00013 0.00002 -0.00011 1.92891 A19 1.89007 -0.00000 0.00005 -0.00004 0.00001 1.89008 A20 1.91755 0.00000 0.00002 0.00002 0.00004 1.91759 A21 1.82811 -0.00001 0.00011 -0.00009 0.00001 1.82812 A22 1.95614 -0.00001 -0.00003 -0.00011 -0.00014 1.95599 A23 1.95926 0.00001 -0.00004 0.00012 0.00008 1.95934 A24 1.90616 0.00002 -0.00027 0.00012 -0.00015 1.90601 A25 1.93878 0.00001 -0.00039 0.00016 -0.00023 1.93855 A26 1.87571 -0.00001 0.00058 -0.00018 0.00040 1.87611 A27 2.08522 -0.00003 -0.00006 -0.00012 -0.00018 2.08504 A28 2.12759 0.00003 -0.00004 0.00012 0.00008 2.12768 A29 2.06569 0.00000 0.00008 0.00001 0.00009 2.06578 A30 2.07225 -0.00001 -0.00006 -0.00001 -0.00006 2.07219 A31 2.13396 -0.00000 -0.00006 -0.00002 -0.00009 2.13387 A32 2.07534 0.00001 0.00012 0.00003 0.00015 2.07549 A33 2.06528 0.00000 -0.00001 0.00002 0.00001 2.06529 A34 2.09061 -0.00001 -0.00004 -0.00002 -0.00006 2.09055 A35 2.12650 0.00001 0.00005 0.00000 0.00005 2.12656 A36 2.07759 -0.00000 -0.00004 0.00001 -0.00003 2.07756 A37 2.06182 0.00000 0.00008 -0.00001 0.00007 2.06189 A38 2.14294 -0.00000 -0.00003 0.00000 -0.00003 2.14291 A39 2.07626 0.00000 0.00006 0.00000 0.00006 2.07631 A40 2.04795 0.00002 0.00002 0.00007 0.00009 2.04804 A41 2.08980 -0.00002 0.00006 -0.00007 -0.00001 2.08979 A42 2.14434 -0.00000 -0.00008 -0.00000 -0.00008 2.14426 A43 2.22111 0.00000 -0.00010 0.00006 -0.00004 2.22107 A44 2.04754 -0.00000 0.00011 -0.00006 0.00005 2.04759 A45 2.01450 0.00000 -0.00001 -0.00000 -0.00001 2.01450 A46 1.96842 -0.00001 0.00000 -0.00003 -0.00002 1.96839 A47 2.19507 0.00000 -0.00001 0.00002 0.00001 2.19508 A48 2.11822 0.00000 0.00001 0.00000 0.00001 2.11823 A49 1.95182 -0.00001 -0.00001 -0.00003 -0.00004 1.95178 A50 2.10183 0.00000 -0.00003 0.00001 -0.00002 2.10180 A51 2.22942 0.00000 0.00004 0.00002 0.00007 2.22949 A52 1.99848 0.00001 -0.00001 0.00001 0.00000 1.99848 A53 2.09948 -0.00000 -0.00001 -0.00000 -0.00001 2.09947 A54 2.18514 -0.00000 0.00003 -0.00001 0.00001 2.18516 A55 2.12069 0.00001 0.00001 0.00002 0.00003 2.12072 A56 2.07902 -0.00000 0.00001 -0.00001 0.00000 2.07903 A57 2.08347 -0.00001 -0.00002 -0.00001 -0.00003 2.08344 A58 2.10352 0.00000 0.00001 0.00001 0.00002 2.10354 A59 2.10811 -0.00000 0.00002 -0.00001 0.00001 2.10813 A60 2.07148 -0.00000 -0.00003 -0.00000 -0.00003 2.07145 A61 2.08756 0.00000 0.00001 0.00000 0.00001 2.08757 A62 2.10135 0.00000 -0.00000 0.00001 0.00001 2.10135 A63 2.09427 -0.00000 -0.00000 -0.00001 -0.00001 2.09425 A64 2.10052 -0.00001 -0.00001 -0.00001 -0.00002 2.10050 A65 2.09070 0.00000 0.00000 0.00001 0.00001 2.09072 A66 2.09196 0.00000 0.00001 0.00000 0.00001 2.09197 A67 2.08666 0.00000 0.00001 0.00001 0.00002 2.08668 A68 2.09374 -0.00000 -0.00000 -0.00001 -0.00001 2.09373 A69 2.10278 -0.00000 -0.00001 -0.00000 -0.00001 2.10277 A70 2.10462 0.00000 0.00000 0.00000 0.00001 2.10463 A71 2.07944 -0.00000 0.00000 -0.00001 -0.00001 2.07943 A72 2.09912 0.00000 -0.00001 0.00001 0.00001 2.09913 A73 3.14182 -0.00000 0.00001 -0.00002 -0.00001 3.14181 A74 3.14177 -0.00002 0.00029 -0.00043 -0.00015 3.14162 D1 -0.00823 0.00000 -0.00006 0.00002 -0.00004 -0.00827 D2 3.07523 -0.00000 -0.00004 -0.00010 -0.00015 3.07508 D3 0.00125 -0.00000 0.00003 0.00001 0.00004 0.00129 D4 3.12762 0.00000 0.00018 0.00002 0.00020 3.12783 D5 -2.88178 -0.00001 -0.00121 -0.00024 -0.00145 -2.88323 D6 -0.81718 -0.00000 -0.00149 -0.00021 -0.00169 -0.81887 D7 1.29585 -0.00001 -0.00078 -0.00043 -0.00122 1.29463 D8 0.00335 0.00000 -0.00009 0.00036 0.00027 0.00362 D9 3.13564 0.00000 -0.00000 -0.00001 -0.00001 3.13563 D10 -0.01077 -0.00000 0.00004 -0.00022 -0.00017 -0.01094 D11 3.13055 -0.00000 0.00004 -0.00012 -0.00008 3.13047 D12 -0.01173 -0.00000 -0.00007 0.00019 0.00012 -0.01161 D13 -3.03025 -0.00000 0.00018 -0.00004 0.00014 -3.03011 D14 0.00517 0.00000 0.00010 -0.00035 -0.00025 0.00493 D15 -3.12729 0.00000 0.00001 0.00002 0.00003 -3.12726 D16 0.01492 0.00000 0.00002 0.00002 0.00004 0.01495 D17 -3.12641 0.00000 0.00002 -0.00007 -0.00005 -3.12646 D18 3.02097 0.00000 -0.00025 0.00027 0.00002 3.02099 D19 -0.12036 0.00000 -0.00025 0.00018 -0.00007 -0.12043 D20 1.75521 0.00000 -0.00034 0.00016 -0.00018 1.75503 D21 -0.35463 0.00000 -0.00024 0.00013 -0.00011 -0.35474 D22 -2.44330 -0.00000 -0.00026 0.00010 -0.00016 -2.44346 D23 -1.23766 -0.00000 -0.00004 -0.00012 -0.00016 -1.23782 D24 2.93568 -0.00000 0.00006 -0.00015 -0.00009 2.93559 D25 0.84702 -0.00000 0.00003 -0.00017 -0.00014 0.84688 D26 0.01316 -0.00000 0.00008 -0.00004 0.00003 0.01319 D27 -3.07319 0.00000 0.00006 0.00007 0.00013 -3.07306 D28 -0.01241 -0.00000 -0.00005 0.00005 -0.00000 -0.01242 D29 -3.14065 -0.00000 -0.00017 0.00003 -0.00013 -3.14079 D30 1.20767 -0.00001 -0.00019 -0.00006 -0.00025 1.20743 D31 -0.89056 0.00000 -0.00007 0.00006 -0.00001 -0.89056 D32 -2.95643 0.00000 -0.00038 0.00011 -0.00027 -2.95671 D33 -2.99451 -0.00001 -0.00019 -0.00003 -0.00022 -2.99474 D34 1.19045 0.00000 -0.00008 0.00009 0.00001 1.19046 D35 -0.87543 0.00000 -0.00039 0.00014 -0.00025 -0.87568 D36 -0.89322 -0.00000 -0.00022 -0.00002 -0.00023 -0.89345 D37 -2.99145 0.00000 -0.00010 0.00011 0.00001 -2.99144 D38 1.22586 0.00001 -0.00041 0.00016 -0.00026 1.22560 D39 -0.08530 0.00000 -0.00049 0.00012 -0.00037 -0.08567 D40 -3.12127 0.00000 -0.00031 -0.00002 -0.00034 -3.12161 D41 1.93242 -0.00001 -0.00055 0.00001 -0.00053 1.93189 D42 -1.10355 -0.00001 -0.00037 -0.00013 -0.00050 -1.10405 D43 -2.24586 0.00000 -0.00082 0.00016 -0.00066 -2.24652 D44 1.00135 -0.00000 -0.00064 0.00002 -0.00062 1.00073 D45 0.14508 0.00000 0.00123 -0.00010 0.00113 0.14621 D46 -3.00536 0.00000 0.00076 0.00001 0.00077 -3.00459 D47 -1.89527 0.00001 0.00137 -0.00016 0.00122 -1.89406 D48 1.23747 0.00001 0.00090 -0.00005 0.00086 1.23833 D49 2.30373 -0.00001 0.00157 -0.00029 0.00128 2.30502 D50 -0.84671 -0.00001 0.00110 -0.00018 0.00092 -0.84578 D51 -3.06608 0.00000 0.00013 -0.00000 0.00013 -3.06595 D52 0.01337 -0.00000 0.00018 -0.00008 0.00010 0.01347 D53 -0.02637 0.00000 -0.00005 0.00014 0.00009 -0.02627 D54 3.05308 0.00000 0.00000 0.00006 0.00007 3.05315 D55 0.01803 -0.00000 -0.00026 0.00000 -0.00026 0.01777 D56 3.10919 -0.00001 -0.00018 -0.00009 -0.00027 3.10892 D57 -3.01908 -0.00000 -0.00008 -0.00013 -0.00021 -3.01929 D58 0.07208 -0.00001 0.00000 -0.00022 -0.00022 0.07186 D59 3.13620 0.00000 0.00005 -0.00002 0.00003 3.13623 D60 -0.04833 0.00000 0.00013 0.00000 0.00013 -0.04820 D61 0.05463 0.00000 0.00001 0.00005 0.00006 0.05469 D62 -3.12990 0.00000 0.00008 0.00008 0.00016 -3.12974 D63 -3.10496 -0.00000 -0.00009 -0.00005 -0.00014 -3.10510 D64 0.07910 -0.00000 -0.00023 0.00001 -0.00022 0.07888 D65 0.08018 -0.00000 -0.00017 -0.00007 -0.00024 0.07994 D66 -3.01894 -0.00000 -0.00031 -0.00002 -0.00033 -3.01927 D67 -0.03509 0.00000 0.00012 0.00000 0.00012 -0.03496 D68 3.06196 0.00000 0.00027 -0.00006 0.00022 3.06217 D69 3.04926 0.00000 0.00004 0.00006 0.00010 3.04936 D70 -0.04073 0.00000 -0.00004 0.00015 0.00011 -0.04063 D71 0.06205 0.00001 -0.00070 0.00041 -0.00030 0.06175 D72 3.14086 0.00000 -0.00068 0.00027 -0.00041 3.14045 D73 -3.07084 0.00001 -0.00024 0.00030 0.00006 -3.07078 D74 0.00797 0.00000 -0.00022 0.00016 -0.00006 0.00791 D75 0.00604 0.00000 0.00000 -0.00003 -0.00003 0.00601 D76 3.13352 0.00000 0.00012 -0.00002 0.00011 3.13363 D77 -3.11896 -0.00000 -0.00016 -0.00005 -0.00020 -3.11916 D78 0.00852 -0.00000 -0.00003 -0.00003 -0.00007 0.00846 D79 -2.98223 -0.00001 -0.00146 -0.00023 -0.00169 -2.98392 D80 0.15641 -0.00001 -0.00146 -0.00024 -0.00169 0.15472 D81 0.17423 -0.00001 -0.00158 -0.00025 -0.00183 0.17240 D82 -2.97031 -0.00001 -0.00159 -0.00025 -0.00184 -2.97215 D83 -3.14016 0.00000 -0.00006 0.00001 -0.00005 -3.14021 D84 0.01410 -0.00000 -0.00016 -0.00001 -0.00017 0.01393 D85 0.00439 -0.00000 -0.00006 0.00001 -0.00005 0.00435 D86 -3.12453 -0.00000 -0.00016 -0.00001 -0.00016 -3.12469 D87 3.14023 -0.00000 0.00006 -0.00001 0.00005 3.14029 D88 0.00100 -0.00000 0.00001 -0.00001 0.00000 0.00100 D89 -0.00425 -0.00000 0.00006 -0.00001 0.00005 -0.00420 D90 3.13970 -0.00000 0.00001 -0.00001 -0.00000 3.13970 D91 -0.00155 -0.00000 0.00002 -0.00001 0.00001 -0.00154 D92 -3.13897 -0.00000 -0.00002 -0.00000 -0.00002 -3.13899 D93 3.12764 0.00000 0.00011 0.00001 0.00012 3.12776 D94 -0.00978 0.00000 0.00008 0.00001 0.00009 -0.00969 D95 -0.00149 0.00000 0.00002 0.00001 0.00003 -0.00146 D96 -3.14125 0.00000 0.00002 0.00001 0.00003 -3.14122 D97 3.13595 0.00000 0.00006 0.00000 0.00006 3.13601 D98 -0.00382 0.00000 0.00005 0.00001 0.00006 -0.00375 D99 0.00163 -0.00000 -0.00002 -0.00001 -0.00003 0.00160 D100 3.14143 0.00000 -0.00001 0.00000 -0.00000 3.14143 D101 3.14139 -0.00000 -0.00002 -0.00002 -0.00003 3.14136 D102 -0.00199 -0.00000 -0.00000 -0.00000 -0.00001 -0.00199 D103 0.00126 0.00000 -0.00002 0.00001 -0.00001 0.00125 D104 3.14047 0.00000 0.00003 0.00001 0.00004 3.14051 D105 -3.13853 -0.00000 -0.00004 -0.00000 -0.00004 -3.13857 D106 0.00068 0.00000 0.00001 -0.00000 0.00001 0.00069 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.006112 0.000006 NO RMS Displacement 0.001480 0.000004 NO Predicted change in Energy=-6.632686D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171912 5.337209 7.759583 2 9 0 -0.062499 7.412334 1.231000 3 9 0 2.951545 10.138299 4.859494 4 8 0 2.657682 5.909902 5.074084 5 1 0 1.708762 5.735315 5.007805 6 7 0 4.859950 6.184508 1.580907 7 7 0 4.828199 8.202155 2.604912 8 7 0 4.671888 7.207352 3.506343 9 7 0 1.850852 7.718591 8.778058 10 7 0 -0.032938 9.144409 16.000171 11 6 0 4.939900 7.537010 1.469900 12 6 0 4.682302 6.016475 2.878670 13 6 0 4.374858 7.497770 4.883930 14 6 0 2.863495 7.302463 5.167519 15 6 0 2.035901 8.089997 4.104871 16 6 0 1.299247 7.386824 3.148501 17 6 0 0.642070 8.100456 2.155062 18 6 0 0.652091 9.497819 2.121451 19 6 0 1.414944 10.187241 3.049780 20 6 0 2.103864 9.479659 3.998996 21 6 0 2.499726 7.833741 6.496180 22 6 0 2.162216 7.109366 7.622500 23 6 0 1.765691 5.494477 9.386271 24 6 0 1.637098 6.842371 9.765065 25 6 0 1.282403 7.313781 11.110523 26 6 0 1.235370 6.438643 12.204770 27 6 0 0.896421 6.905392 13.465919 28 6 0 0.600791 8.263864 13.645301 29 6 0 0.648231 9.149071 12.558253 30 6 0 0.987925 8.671901 11.302470 31 6 0 0.251309 8.749327 14.943989 32 1 0 5.093003 8.046540 0.528279 33 1 0 4.558695 5.081854 3.404764 34 1 0 1.269748 6.303956 3.122480 35 1 0 0.022608 9.999130 1.385262 36 1 0 2.500916 8.911525 6.618736 37 1 0 1.621610 4.616482 10.002592 38 1 0 1.474005 5.387050 12.085459 39 1 0 0.863001 6.226858 14.311696 40 1 0 0.418071 10.199297 12.704210 41 1 0 1.027172 9.345976 10.453652 42 1 0 4.669144 8.526860 5.077218 43 1 0 4.935818 6.822750 5.534372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205632 0.000000 3 F 5.662933 5.448056 0.000000 4 O 2.788522 4.942264 4.244025 0.000000 5 H 2.818736 4.496000 4.577420 0.967120 0.000000 6 N 6.791134 5.085322 5.479380 4.138560 4.677114 7 N 6.467952 5.141048 3.514772 4.007789 4.646512 8 N 5.276113 5.256769 3.658011 2.863253 3.633373 9 N 2.609856 7.791842 4.735151 4.200209 4.262438 10 N 9.341489 14.870419 11.576253 11.708153 11.639911 11 C 7.215331 5.009652 4.712707 4.565758 5.118900 12 C 5.530531 5.213096 4.889644 2.988358 3.667997 13 C 4.217863 5.748159 2.999802 2.346524 3.198383 14 C 3.325553 4.906088 2.853874 1.410785 1.953169 15 C 4.577472 3.622381 2.367150 2.465522 2.542997 16 C 5.120990 2.351981 3.637059 2.781099 2.520356 17 C 6.433242 1.350489 4.098833 4.169162 3.856148 18 C 7.170011 2.377560 3.632434 5.060986 4.858398 19 C 6.802798 3.631929 2.374575 4.892631 4.872355 20 C 5.595224 4.077838 1.375800 3.769044 3.897937 21 C 2.817147 5.870665 2.862494 2.397596 2.691519 22 C 1.777478 6.774395 4.175125 2.859830 2.988355 23 C 1.684002 8.574899 6.592650 4.423029 4.385453 24 C 2.563883 8.720307 6.054381 4.890439 4.884897 25 C 3.990847 9.971131 7.059695 6.348296 6.317950 26 C 4.674393 11.093068 8.401535 7.290351 7.246728 27 C 6.053787 12.282905 9.420497 8.632261 8.577217 28 C 6.758359 12.461137 9.286009 9.123470 9.067938 29 C 6.314993 11.481641 8.096587 8.398982 8.353904 30 C 5.007399 10.204137 6.893335 7.014950 6.983262 31 C 8.182112 13.781586 10.531740 10.548365 10.485046 32 H 8.256210 5.241682 5.265047 5.582145 6.071326 33 H 4.972563 5.613539 5.501528 2.661981 3.334497 34 H 4.821952 2.565362 4.532973 2.427013 2.017557 35 H 8.184435 2.592789 4.546243 6.105146 5.843463 36 H 3.766365 6.151940 2.191569 3.379388 3.648412 37 H 2.419374 9.359158 7.662287 5.199671 5.119304 38 H 4.382096 11.148180 8.773372 7.129786 7.090105 39 H 6.740543 13.166872 10.440571 9.415669 9.355176 40 H 7.152984 11.816626 8.243893 9.035131 8.990420 41 H 4.963733 9.485972 5.968718 6.588241 6.569527 42 H 4.858510 6.198710 2.365224 3.300676 4.069570 43 H 3.846762 6.621918 3.922456 2.497011 3.445820 6 7 8 9 10 6 N 0.000000 7 N 2.262851 0.000000 8 N 2.188351 1.351533 0.000000 9 N 7.950287 6.870674 6.000882 0.000000 10 N 15.511819 14.281157 13.490119 7.598719 0.000000 11 C 1.359404 1.320283 2.080290 7.936269 15.441555 12 C 1.320599 2.207584 1.346207 6.761441 14.289550 13 C 3.587469 2.428085 1.438859 4.645815 12.071077 14 C 4.254344 3.352083 2.457405 3.772877 11.363469 15 C 4.239875 3.171653 2.843541 4.691573 12.119820 16 C 4.072041 3.662479 3.396316 5.666237 13.039526 17 C 4.668086 4.211459 4.343159 6.743223 13.900810 18 C 5.382964 4.399131 4.829382 6.993790 13.900108 19 C 5.481563 3.973511 4.438003 6.252794 13.072739 20 C 4.929623 3.316245 3.464221 5.099492 12.194529 21 C 5.696537 4.549668 3.748303 2.375134 9.922604 22 C 6.680866 5.786003 4.821909 1.342913 8.896374 23 C 8.424623 7.918162 6.778899 2.307349 7.765356 24 C 8.820430 7.956125 6.965254 1.337024 6.853098 25 C 10.241468 9.257823 8.326073 2.434625 5.384234 26 C 11.228028 10.400753 9.384199 3.709372 4.830615 27 C 12.549212 11.623335 10.655444 4.852656 3.507041 28 C 12.962012 11.822224 10.976727 5.054704 2.592756 29 C 12.125565 10.836871 10.094413 4.216924 3.508676 30 C 10.755858 9.519237 8.746204 2.833037 4.830509 31 C 14.366274 13.171945 12.358760 6.452880 1.162930 32 H 2.151628 2.099224 3.122569 8.870058 16.335850 33 H 2.152453 3.232441 2.130933 6.569405 14.008273 34 H 3.908998 4.066154 3.540908 5.858706 13.251418 35 H 6.163562 5.273554 5.823127 7.949640 14.639986 36 H 6.195271 4.693638 4.159846 2.551146 9.720389 37 H 9.158074 8.824110 7.630076 3.342920 7.694842 38 H 11.065540 10.442998 9.334945 4.064111 5.631482 39 H 13.343552 12.516924 11.498898 5.815692 3.487944 40 H 12.632366 11.199715 10.566335 4.860188 3.489922 41 H 10.169104 8.795388 8.131591 2.476782 5.650516 42 H 4.212744 2.498606 2.051526 4.721470 11.908057 43 H 4.005370 3.239764 2.080981 4.565199 11.815735 11 12 13 14 15 11 C 0.000000 12 C 2.088784 0.000000 13 C 3.460696 2.511937 0.000000 14 C 4.247218 3.193846 1.550092 0.000000 15 C 3.960061 3.578617 2.535426 1.560238 0.000000 16 C 4.011809 3.660017 3.533186 2.555469 1.397052 17 C 4.388424 4.603266 4.663010 3.827065 2.396796 18 C 4.759684 5.379195 5.048809 4.357571 2.798365 19 C 4.684556 5.300962 4.399824 3.860709 2.428424 20 C 4.267705 4.460618 3.141402 2.585086 1.395346 21 C 5.595176 4.599182 2.495665 1.476457 2.449318 22 C 6.764089 5.481712 3.542090 2.560470 3.653943 23 C 8.770204 7.150382 5.576020 4.719306 5.890918 24 C 8.955489 7.574814 5.634745 4.780498 5.809768 25 C 10.313522 9.000318 6.954681 6.149738 7.088683 26 C 11.409092 9.951668 8.035722 7.274604 8.305190 27 C 12.674902 11.278870 9.279060 8.537592 9.504257 28 C 12.945910 11.731575 9.570376 8.827056 9.649330 29 C 11.998698 10.944461 8.689636 7.933493 8.631740 30 C 10.657651 9.573929 7.351704 6.559783 7.296732 31 C 14.317950 13.140552 10.944169 10.222343 11.004815 32 H 1.081531 3.132759 4.448435 5.200664 4.705292 33 H 3.149097 1.079616 2.838729 3.303349 3.987927 34 H 4.209687 3.433309 3.764253 2.778350 2.177619 35 H 5.499905 6.309085 6.118787 5.445009 3.885153 36 H 5.860755 5.208441 2.918889 2.196947 2.685268 37 H 9.609754 7.878964 6.487133 5.668748 6.857117 38 H 11.372109 9.770072 8.045626 7.311455 8.444610 39 H 13.536962 12.055929 10.140569 9.422042 10.441564 40 H 12.399372 11.498734 9.171215 8.436436 9.000841 41 H 9.964417 9.045768 6.756084 5.957452 6.549964 42 H 3.750448 3.337039 1.087654 2.183500 2.840823 43 H 4.126757 2.786953 1.092430 2.158525 3.472594 16 17 18 19 20 16 C 0.000000 17 C 1.388552 0.000000 18 C 2.435147 1.397802 0.000000 19 C 2.804544 2.398442 1.385294 0.000000 20 C 2.398063 2.727478 2.373425 1.369779 0.000000 21 C 3.584388 4.729412 5.032014 4.312006 3.016900 22 C 4.564905 5.760728 6.184393 5.562509 4.330297 23 C 6.535160 7.768143 8.369256 7.892793 6.709603 24 C 6.647517 7.777211 8.151470 7.505502 6.357728 25 C 7.962375 9.012723 9.272040 8.558617 7.479281 26 C 9.105994 10.203444 10.553297 9.894346 8.794134 27 C 10.336496 11.376658 11.639472 10.933222 9.884705 28 C 10.556507 11.491476 11.589840 10.799412 9.838120 29 C 9.595456 10.455909 10.442628 9.595662 8.688444 30 C 8.260481 9.171764 9.224209 8.401518 7.432263 31 C 11.920072 12.811338 12.850616 12.037187 11.124668 32 H 4.657614 4.739212 4.936203 4.946583 4.799442 33 H 4.000319 5.100360 6.034003 6.006177 5.071488 34 H 1.083582 2.134782 3.403574 3.886679 3.398399 35 H 3.400436 2.140394 1.090659 2.178211 3.381284 36 H 3.976336 4.902808 4.897700 3.942618 2.709883 37 H 7.399816 8.641835 9.320933 8.911659 7.741203 38 H 9.159632 10.327995 10.809968 10.231756 9.084991 39 H 11.231774 12.302152 12.623222 11.950734 10.884496 40 H 9.999902 10.758245 10.608563 9.705767 8.896096 41 H 7.568192 8.400370 8.342021 7.461596 6.545206 42 H 4.046706 4.993811 5.080948 4.178180 2.941266 43 H 4.385796 5.611466 6.095436 5.467134 4.175704 21 22 23 24 25 21 C 0.000000 22 C 1.381024 0.000000 23 C 3.789932 2.424044 0.000000 24 C 3.523144 2.222075 1.406002 0.000000 25 C 4.800457 3.603077 2.552740 1.469113 0.000000 26 C 6.011064 4.722935 3.019375 2.505303 1.401947 27 C 7.211773 5.982423 4.403390 3.774771 2.421498 28 C 7.409514 6.328116 5.212086 4.260377 2.791479 29 C 6.473551 5.551055 4.966513 3.755080 2.422063 30 C 5.107688 4.166852 3.791143 2.476332 1.402873 31 C 8.789719 7.742431 6.616316 5.690180 4.221304 32 H 6.510469 7.732772 9.800410 9.935366 11.271268 33 H 4.622671 5.257681 6.614344 7.217241 8.665697 34 H 3.903196 4.657828 6.335321 6.674486 8.051629 35 H 6.078364 7.199430 9.345929 9.099055 10.167541 36 H 1.084730 2.090462 4.458253 3.863542 4.920742 37 H 4.839087 3.488777 1.082352 2.238580 2.935642 38 H 6.186957 4.833013 2.717028 2.743864 2.167834 39 H 8.145136 6.871108 5.060736 4.652950 3.406583 40 H 6.961952 6.197861 5.912709 4.625316 3.407801 41 H 4.485182 3.782350 4.064328 2.667246 2.150916 42 H 2.683326 3.843492 6.016088 5.831527 7.024410 43 H 2.807440 3.483575 5.162474 5.364765 6.684461 26 27 28 29 30 26 C 0.000000 27 C 1.386808 0.000000 28 C 2.410240 1.401792 0.000000 29 C 2.795729 2.433012 1.402681 0.000000 30 C 2.421325 2.794537 2.409403 1.385667 0.000000 31 C 3.716310 2.449685 1.429826 2.451342 3.716081 32 H 12.401899 13.649030 13.866631 12.872134 11.546685 33 H 9.503971 10.861140 11.430608 10.752690 9.381503 34 H 9.083353 10.367633 10.724668 9.874957 8.520494 35 H 11.454677 12.501081 12.395726 11.222734 10.052084 36 H 6.238631 7.313199 7.307705 6.226294 4.927872 37 H 2.884274 4.214219 5.254978 5.293697 4.305539 38 H 1.084910 2.131815 3.386985 3.880494 3.411685 39 H 2.150035 1.084834 2.159220 3.414677 3.879341 40 H 3.880713 3.414502 2.159847 1.085012 2.150010 41 H 3.400345 3.879084 3.396968 2.147490 1.084624 42 H 8.182508 9.339855 9.488557 8.515913 7.233683 43 H 7.637739 8.901292 9.308945 8.551613 7.230227 31 32 33 34 35 31 C 0.000000 32 H 15.223291 0.000000 33 H 12.851368 4.165215 0.000000 34 H 12.114666 4.937991 3.519998 0.000000 35 H 13.618128 5.500538 6.988138 4.269379 0.000000 36 H 8.625362 6.675386 5.406519 4.531997 5.891871 37 H 6.586011 10.657320 7.237014 7.092765 10.285334 38 H 4.579420 12.399130 9.217534 9.012071 11.741894 39 H 2.671481 14.532266 11.572829 11.196872 13.491813 40 H 2.673356 13.219025 11.393536 10.378274 11.327623 41 H 4.595768 10.804283 8.963326 7.940958 9.147211 42 H 10.812951 4.593823 3.831106 4.507571 6.114607 43 H 10.686310 5.155903 2.776360 4.418873 7.172457 36 37 38 39 40 36 H 0.000000 37 H 5.538145 0.000000 38 H 6.584947 2.225735 0.000000 39 H 8.310947 4.662315 2.456570 0.000000 40 H 6.559694 6.317837 4.965437 4.308392 0.000000 41 H 4.131253 4.787998 4.305293 4.963905 2.482774 42 H 2.688021 6.988406 8.317617 10.249503 8.890425 43 H 3.386381 5.984696 7.547326 9.694553 9.122372 41 42 43 41 H 0.000000 42 H 6.545300 0.000000 43 H 6.770783 1.784403 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402457 0.0577888 0.0549325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1715559334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1267757804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.001076 -0.000458 0.000088 Rot= 1.000000 0.000006 -0.000003 -0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2521 346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2896 1250. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105695 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004487 -0.000014024 -0.000013799 2 9 -0.000001758 0.000003781 0.000002106 3 9 0.000019709 0.000020205 0.000015464 4 8 -0.000002340 -0.000009248 -0.000004224 5 1 0.000007814 -0.000000480 0.000007383 6 7 -0.000032265 -0.000005800 0.000011591 7 7 -0.000031249 0.000014325 0.000006798 8 7 -0.000012936 0.000005813 -0.000006828 9 7 -0.000006456 -0.000007943 -0.000007278 10 7 -0.000005553 -0.000000035 0.000003225 11 6 0.000041651 -0.000013617 0.000016390 12 6 0.000022360 -0.000004212 -0.000021057 13 6 0.000007564 -0.000002722 -0.000004142 14 6 0.000041606 -0.000007366 -0.000009628 15 6 -0.000006826 0.000017641 0.000010034 16 6 -0.000010206 0.000000853 -0.000008550 17 6 0.000002990 -0.000016416 0.000000785 18 6 0.000000485 0.000017211 0.000001711 19 6 0.000013651 -0.000005263 0.000005380 20 6 -0.000037075 -0.000015962 -0.000028313 21 6 -0.000013323 0.000018725 0.000012910 22 6 -0.000008154 0.000014322 0.000010994 23 6 0.000000505 0.000007465 0.000014496 24 6 0.000002521 -0.000004109 -0.000014949 25 6 0.000001882 -0.000008179 0.000003961 26 6 -0.000004031 0.000002353 0.000001869 27 6 0.000001581 -0.000008022 -0.000003224 28 6 -0.000007762 0.000006185 0.000011566 29 6 0.000000997 -0.000002736 -0.000007447 30 6 0.000002378 0.000008467 0.000007175 31 6 0.000012085 -0.000003359 -0.000009259 32 1 -0.000001750 0.000001427 0.000003717 33 1 -0.000002928 0.000000616 -0.000002692 34 1 0.000003070 0.000004064 -0.000001092 35 1 0.000002158 -0.000003049 0.000001035 36 1 0.000002810 -0.000003968 -0.000004304 37 1 0.000000465 0.000000987 -0.000001331 38 1 -0.000002883 0.000000542 0.000001156 39 1 -0.000000674 0.000000610 -0.000000644 40 1 0.000000513 -0.000000626 0.000000603 41 1 0.000000753 -0.000002096 -0.000000289 42 1 -0.000001285 -0.000004445 -0.000001976 43 1 -0.000004583 -0.000001916 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041651 RMS 0.000011213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030993 RMS 0.000006261 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.77D-08 DEPred=-6.63D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.43D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00143 0.00504 0.00759 0.01047 0.01229 Eigenvalues --- 0.01311 0.01517 0.01563 0.01690 0.01793 Eigenvalues --- 0.01813 0.01843 0.01964 0.02021 0.02061 Eigenvalues --- 0.02065 0.02096 0.02123 0.02131 0.02143 Eigenvalues --- 0.02166 0.02166 0.02182 0.02197 0.02200 Eigenvalues --- 0.02226 0.02294 0.02316 0.02376 0.02414 Eigenvalues --- 0.02459 0.02503 0.02548 0.03489 0.05200 Eigenvalues --- 0.05516 0.05535 0.06198 0.06618 0.07726 Eigenvalues --- 0.07880 0.08451 0.09212 0.11977 0.12884 Eigenvalues --- 0.15763 0.15841 0.15915 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16011 0.16062 0.16097 Eigenvalues --- 0.16251 0.17164 0.20385 0.22037 0.22496 Eigenvalues --- 0.22934 0.23097 0.23365 0.23645 0.23728 Eigenvalues --- 0.23970 0.24049 0.24884 0.24935 0.24990 Eigenvalues --- 0.25063 0.25097 0.25610 0.25895 0.26702 Eigenvalues --- 0.27301 0.28899 0.31221 0.33273 0.34261 Eigenvalues --- 0.34401 0.34901 0.34933 0.35240 0.35285 Eigenvalues --- 0.35306 0.35376 0.35392 0.35545 0.35730 Eigenvalues --- 0.35837 0.35903 0.36258 0.36573 0.39094 Eigenvalues --- 0.40595 0.41117 0.41571 0.42216 0.42362 Eigenvalues --- 0.43205 0.44138 0.44476 0.45360 0.45658 Eigenvalues --- 0.46417 0.46591 0.46700 0.47271 0.48240 Eigenvalues --- 0.48872 0.49839 0.51507 0.52226 0.53520 Eigenvalues --- 0.53902 0.54440 0.55662 0.56571 0.57630 Eigenvalues --- 0.59968 0.67439 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.01384642D-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: 1.35268 -0.24392 -0.10876 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056943 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35895 0.00001 -0.00003 0.00002 -0.00001 3.35894 R2 3.18230 0.00001 0.00001 0.00002 0.00004 3.18234 R3 2.55205 -0.00000 0.00001 -0.00001 0.00001 2.55206 R4 2.59989 0.00003 -0.00002 0.00004 0.00002 2.59990 R5 1.82759 -0.00001 0.00002 -0.00001 0.00001 1.82761 R6 2.66600 0.00001 -0.00006 0.00001 -0.00005 2.66595 R7 2.56890 0.00000 -0.00001 -0.00000 -0.00001 2.56889 R8 2.49557 -0.00002 -0.00000 -0.00002 -0.00003 2.49554 R9 2.55403 -0.00001 -0.00000 -0.00001 -0.00001 2.55401 R10 2.49497 -0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54396 0.00001 0.00001 0.00001 0.00002 2.54398 R12 2.71905 -0.00001 -0.00001 -0.00002 -0.00003 2.71902 R13 2.53774 -0.00001 0.00001 -0.00002 -0.00002 2.53772 R14 2.52661 -0.00000 -0.00001 -0.00000 -0.00001 2.52660 R15 2.19762 0.00000 -0.00000 0.00000 -0.00000 2.19762 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92925 -0.00002 0.00006 -0.00007 -0.00000 2.92924 R19 2.05537 -0.00000 0.00001 -0.00001 -0.00000 2.05537 R20 2.06439 -0.00000 0.00000 -0.00000 0.00000 2.06439 R21 2.94842 0.00002 0.00002 0.00007 0.00008 2.94851 R22 2.79010 0.00001 0.00001 0.00002 0.00003 2.79013 R23 2.64004 0.00001 -0.00000 0.00002 0.00002 2.64006 R24 2.63682 0.00000 -0.00003 -0.00001 -0.00004 2.63678 R25 2.62398 -0.00001 0.00000 -0.00001 -0.00001 2.62397 R26 2.04767 -0.00000 -0.00001 -0.00001 -0.00001 2.04766 R27 2.64146 0.00001 -0.00002 0.00002 -0.00000 2.64146 R28 2.61783 -0.00000 -0.00000 -0.00001 -0.00001 2.61781 R29 2.06105 -0.00000 -0.00000 -0.00001 -0.00001 2.06104 R30 2.58851 -0.00001 0.00002 -0.00001 0.00001 2.58851 R31 2.60976 0.00000 0.00000 0.00001 0.00001 2.60977 R32 2.04984 -0.00000 -0.00000 -0.00000 -0.00001 2.04983 R33 2.65696 -0.00001 0.00001 -0.00002 -0.00001 2.65695 R34 2.04535 -0.00000 -0.00000 -0.00000 -0.00001 2.04534 R35 2.77622 0.00001 0.00001 0.00001 0.00002 2.77624 R36 2.64930 0.00000 0.00001 -0.00000 0.00000 2.64930 R37 2.65105 0.00000 0.00000 0.00001 0.00001 2.65105 R38 2.62069 -0.00000 -0.00001 -0.00000 -0.00001 2.62068 R39 2.05018 -0.00000 0.00000 -0.00000 0.00000 2.05018 R40 2.64900 0.00000 -0.00000 0.00001 0.00001 2.64901 R41 2.05004 -0.00000 0.00000 -0.00000 0.00000 2.05004 R42 2.65068 0.00000 -0.00001 0.00000 -0.00000 2.65068 R43 2.70198 -0.00001 0.00001 -0.00001 -0.00000 2.70197 R44 2.61853 -0.00000 -0.00000 -0.00001 -0.00001 2.61853 R45 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 A1 1.55087 -0.00001 0.00001 -0.00002 -0.00000 1.55086 A2 1.90273 0.00000 -0.00004 0.00003 -0.00001 1.90272 A3 1.78724 -0.00001 0.00000 -0.00000 0.00000 1.78724 A4 1.78477 -0.00001 0.00000 -0.00003 -0.00003 1.78474 A5 1.91692 0.00001 -0.00000 0.00002 0.00002 1.91694 A6 2.11050 -0.00001 0.00001 -0.00002 -0.00002 2.11048 A7 2.24791 0.00000 -0.00001 0.00002 0.00001 2.24792 A8 1.95517 -0.00000 0.00001 -0.00001 0.00000 1.95518 A9 2.01092 0.00001 -0.00000 0.00002 0.00002 2.01094 A10 2.15095 -0.00000 -0.00000 0.00001 0.00001 2.15095 A11 2.12127 -0.00001 -0.00000 -0.00002 -0.00002 2.12125 A12 1.92482 0.00000 -0.00000 -0.00001 -0.00001 1.92481 A13 2.21984 -0.00000 -0.00002 -0.00000 -0.00002 2.21982 A14 2.13853 0.00000 0.00002 0.00001 0.00003 2.13856 A15 1.92944 -0.00001 0.00002 -0.00004 -0.00002 1.92943 A16 1.88101 0.00000 0.00002 0.00000 0.00002 1.88103 A17 1.91700 0.00001 -0.00002 0.00002 -0.00000 1.91700 A18 1.92891 0.00000 -0.00005 0.00002 -0.00003 1.92888 A19 1.89008 -0.00000 0.00001 -0.00002 -0.00001 1.89007 A20 1.91759 0.00000 0.00002 0.00002 0.00004 1.91763 A21 1.82812 -0.00001 0.00002 -0.00003 -0.00001 1.82811 A22 1.95599 0.00001 -0.00005 0.00007 0.00001 1.95601 A23 1.95934 -0.00000 0.00002 0.00002 0.00004 1.95938 A24 1.90601 0.00000 -0.00008 0.00003 -0.00005 1.90597 A25 1.93855 0.00002 -0.00012 0.00011 -0.00001 1.93854 A26 1.87611 -0.00001 0.00020 -0.00019 0.00001 1.87612 A27 2.08504 -0.00000 -0.00007 0.00003 -0.00004 2.08500 A28 2.12768 0.00001 0.00003 -0.00003 -0.00000 2.12767 A29 2.06578 -0.00001 0.00004 -0.00001 0.00003 2.06581 A30 2.07219 0.00000 -0.00003 0.00000 -0.00003 2.07216 A31 2.13387 -0.00000 -0.00004 0.00001 -0.00003 2.13384 A32 2.07549 -0.00000 0.00007 -0.00001 0.00005 2.07554 A33 2.06529 0.00000 0.00000 0.00001 0.00002 2.06531 A34 2.09055 -0.00000 -0.00003 -0.00001 -0.00004 2.09051 A35 2.12656 -0.00000 0.00003 -0.00000 0.00002 2.12658 A36 2.07756 -0.00000 -0.00002 -0.00000 -0.00002 2.07754 A37 2.06189 -0.00000 0.00003 -0.00001 0.00002 2.06191 A38 2.14291 0.00000 -0.00001 0.00001 -0.00000 2.14291 A39 2.07631 0.00000 0.00003 -0.00000 0.00002 2.07633 A40 2.04804 0.00001 0.00004 -0.00002 0.00002 2.04806 A41 2.08979 -0.00001 0.00000 -0.00001 -0.00001 2.08978 A42 2.14426 0.00001 -0.00004 0.00002 -0.00002 2.14424 A43 2.22107 -0.00002 -0.00003 -0.00004 -0.00007 2.22100 A44 2.04759 0.00001 0.00003 -0.00001 0.00002 2.04760 A45 2.01450 0.00001 -0.00000 0.00005 0.00005 2.01455 A46 1.96839 0.00000 -0.00001 0.00001 0.00001 1.96840 A47 2.19508 -0.00001 -0.00000 -0.00004 -0.00004 2.19504 A48 2.11823 0.00001 0.00001 0.00002 0.00003 2.11826 A49 1.95178 0.00000 -0.00001 -0.00000 -0.00002 1.95176 A50 2.10180 -0.00000 -0.00001 -0.00000 -0.00001 2.10179 A51 2.22949 0.00000 0.00003 0.00000 0.00003 2.22952 A52 1.99848 0.00000 -0.00000 0.00001 0.00001 1.99849 A53 2.09947 -0.00000 -0.00001 -0.00001 -0.00001 2.09945 A54 2.18516 -0.00000 0.00001 -0.00001 0.00000 2.18516 A55 2.12072 0.00001 0.00001 0.00002 0.00003 2.12075 A56 2.07903 -0.00000 0.00000 -0.00001 -0.00001 2.07902 A57 2.08344 -0.00000 -0.00001 -0.00001 -0.00002 2.08342 A58 2.10354 0.00000 0.00001 0.00000 0.00001 2.10356 A59 2.10813 0.00000 0.00001 0.00000 0.00001 2.10814 A60 2.07145 -0.00000 -0.00001 -0.00001 -0.00002 2.07143 A61 2.08757 0.00000 0.00000 0.00000 0.00001 2.08758 A62 2.10135 0.00000 0.00000 0.00000 0.00000 2.10136 A63 2.09425 -0.00000 -0.00001 -0.00001 -0.00001 2.09424 A64 2.10050 -0.00000 -0.00001 -0.00001 -0.00002 2.10048 A65 2.09072 0.00000 0.00001 0.00000 0.00001 2.09073 A66 2.09197 0.00000 0.00000 0.00000 0.00001 2.09198 A67 2.08668 0.00000 0.00001 0.00000 0.00001 2.08670 A68 2.09373 -0.00000 -0.00001 -0.00000 -0.00001 2.09372 A69 2.10277 -0.00000 -0.00000 0.00000 -0.00000 2.10277 A70 2.10463 0.00000 0.00000 0.00000 0.00001 2.10463 A71 2.07943 -0.00000 -0.00000 -0.00001 -0.00002 2.07941 A72 2.09913 0.00000 0.00000 0.00001 0.00001 2.09914 A73 3.14181 -0.00000 -0.00000 0.00000 0.00000 3.14181 A74 3.14162 -0.00001 -0.00003 -0.00000 -0.00003 3.14159 D1 -0.00827 -0.00000 -0.00002 0.00003 0.00001 -0.00826 D2 3.07508 0.00000 -0.00006 0.00001 -0.00005 3.07503 D3 0.00129 -0.00000 0.00002 -0.00003 -0.00001 0.00128 D4 3.12783 0.00000 0.00009 0.00001 0.00010 3.12792 D5 -2.88323 -0.00000 -0.00065 -0.00020 -0.00085 -2.88408 D6 -0.81887 0.00000 -0.00076 -0.00014 -0.00090 -0.81977 D7 1.29463 -0.00001 -0.00052 -0.00033 -0.00085 1.29379 D8 0.00362 -0.00002 0.00008 -0.00035 -0.00027 0.00335 D9 3.13563 0.00000 -0.00000 0.00000 -0.00000 3.13563 D10 -0.01094 0.00001 -0.00005 0.00024 0.00018 -0.01076 D11 3.13047 0.00001 -0.00002 0.00007 0.00005 3.13052 D12 -0.01161 -0.00001 0.00003 -0.00014 -0.00011 -0.01172 D13 -3.03011 -0.00001 0.00006 -0.00027 -0.00020 -3.03031 D14 0.00493 0.00002 -0.00007 0.00031 0.00024 0.00516 D15 -3.12726 -0.00000 0.00001 -0.00004 -0.00003 -3.12728 D16 0.01495 -0.00000 0.00001 -0.00007 -0.00005 0.01490 D17 -3.12646 0.00000 -0.00001 0.00009 0.00008 -3.12639 D18 3.02099 -0.00000 -0.00002 0.00007 0.00005 3.02104 D19 -0.12043 0.00001 -0.00005 0.00023 0.00018 -0.12025 D20 1.75503 0.00000 -0.00010 0.00007 -0.00003 1.75499 D21 -0.35474 0.00000 -0.00006 0.00006 0.00000 -0.35474 D22 -2.44346 -0.00000 -0.00008 0.00003 -0.00006 -2.44352 D23 -1.23782 -0.00000 -0.00006 -0.00009 -0.00015 -1.23797 D24 2.93559 0.00000 -0.00003 -0.00009 -0.00011 2.93548 D25 0.84688 -0.00000 -0.00005 -0.00013 -0.00017 0.84670 D26 0.01319 0.00000 0.00002 -0.00003 -0.00001 0.01318 D27 -3.07306 0.00000 0.00005 -0.00001 0.00005 -3.07301 D28 -0.01242 -0.00000 -0.00001 0.00001 0.00000 -0.01241 D29 -3.14079 -0.00000 -0.00006 0.00001 -0.00006 -3.14084 D30 1.20743 0.00000 -0.00011 0.00005 -0.00006 1.20737 D31 -0.89056 -0.00000 -0.00001 -0.00003 -0.00005 -0.89061 D32 -2.95671 0.00000 -0.00014 0.00012 -0.00002 -2.95673 D33 -2.99474 0.00000 -0.00010 0.00004 -0.00006 -2.99480 D34 1.19046 -0.00000 -0.00000 -0.00005 -0.00005 1.19041 D35 -0.87568 0.00000 -0.00013 0.00010 -0.00003 -0.87571 D36 -0.89345 0.00000 -0.00011 0.00006 -0.00004 -0.89349 D37 -2.99144 -0.00000 -0.00001 -0.00002 -0.00003 -2.99147 D38 1.22560 0.00000 -0.00013 0.00013 -0.00000 1.22560 D39 -0.08567 0.00000 -0.00018 0.00020 0.00001 -0.08566 D40 -3.12161 0.00000 -0.00015 0.00028 0.00012 -3.12148 D41 1.93189 -0.00001 -0.00024 0.00023 -0.00002 1.93187 D42 -1.10405 -0.00000 -0.00021 0.00030 0.00009 -1.10396 D43 -2.24652 0.00001 -0.00032 0.00026 -0.00006 -2.24658 D44 1.00073 0.00001 -0.00029 0.00034 0.00005 1.00078 D45 0.14621 -0.00000 0.00053 -0.00030 0.00023 0.14644 D46 -3.00459 -0.00000 0.00035 -0.00013 0.00022 -3.00437 D47 -1.89406 0.00000 0.00057 -0.00035 0.00022 -1.89383 D48 1.23833 0.00000 0.00040 -0.00019 0.00021 1.23854 D49 2.30502 -0.00001 0.00061 -0.00033 0.00028 2.30530 D50 -0.84578 -0.00000 0.00044 -0.00017 0.00027 -0.84551 D51 -3.06595 0.00000 0.00006 0.00007 0.00013 -3.06583 D52 0.01347 0.00000 0.00006 -0.00000 0.00005 0.01352 D53 -0.02627 0.00000 0.00003 -0.00001 0.00002 -0.02625 D54 3.05315 -0.00000 0.00003 -0.00008 -0.00006 3.05309 D55 0.01777 0.00000 -0.00012 0.00000 -0.00012 0.01765 D56 3.10892 -0.00000 -0.00012 -0.00015 -0.00026 3.10866 D57 -3.01929 0.00000 -0.00008 0.00008 -0.00001 -3.01930 D58 0.07186 -0.00000 -0.00008 -0.00007 -0.00015 0.07171 D59 3.13623 0.00000 0.00002 0.00002 0.00003 3.13627 D60 -0.04820 0.00000 0.00006 0.00004 0.00010 -0.04810 D61 0.05469 0.00000 0.00002 0.00009 0.00011 0.05481 D62 -3.12974 0.00000 0.00007 0.00011 0.00018 -3.12956 D63 -3.10510 -0.00000 -0.00006 0.00003 -0.00003 -3.10513 D64 0.07888 -0.00000 -0.00010 0.00000 -0.00010 0.07877 D65 0.07994 -0.00000 -0.00010 0.00001 -0.00010 0.07984 D66 -3.01927 -0.00000 -0.00015 -0.00002 -0.00017 -3.01944 D67 -0.03496 -0.00000 0.00006 -0.00009 -0.00003 -0.03499 D68 3.06217 -0.00000 0.00010 -0.00006 0.00005 3.06222 D69 3.04936 -0.00000 0.00004 -0.00003 0.00001 3.04937 D70 -0.04063 0.00000 0.00003 0.00012 0.00015 -0.04047 D71 0.06175 0.00000 -0.00017 0.00024 0.00006 0.06181 D72 3.14045 0.00000 -0.00021 0.00021 -0.00000 3.14045 D73 -3.07078 0.00000 -0.00000 0.00008 0.00007 -3.07071 D74 0.00791 0.00000 -0.00004 0.00005 0.00001 0.00792 D75 0.00601 0.00000 -0.00001 0.00002 0.00001 0.00601 D76 3.13363 0.00000 0.00005 0.00002 0.00007 3.13370 D77 -3.11916 -0.00000 -0.00009 -0.00002 -0.00011 -3.11928 D78 0.00846 -0.00000 -0.00003 -0.00002 -0.00005 0.00840 D79 -2.98392 -0.00001 -0.00075 -0.00031 -0.00106 -2.98498 D80 0.15472 -0.00001 -0.00075 -0.00030 -0.00105 0.15367 D81 0.17240 -0.00001 -0.00082 -0.00031 -0.00112 0.17128 D82 -2.97215 -0.00001 -0.00082 -0.00030 -0.00112 -2.97327 D83 -3.14021 -0.00000 -0.00003 0.00001 -0.00002 -3.14023 D84 0.01393 -0.00000 -0.00008 -0.00002 -0.00009 0.01384 D85 0.00435 -0.00000 -0.00002 -0.00000 -0.00003 0.00432 D86 -3.12469 -0.00000 -0.00007 -0.00003 -0.00010 -3.12479 D87 3.14029 0.00000 0.00003 -0.00001 0.00002 3.14031 D88 0.00100 -0.00000 0.00000 -0.00001 -0.00001 0.00100 D89 -0.00420 0.00000 0.00002 0.00000 0.00003 -0.00417 D90 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D91 -0.00154 -0.00000 0.00000 -0.00000 0.00000 -0.00154 D92 -3.13899 -0.00000 -0.00001 -0.00001 -0.00002 -3.13901 D93 3.12776 0.00000 0.00005 0.00002 0.00008 3.12784 D94 -0.00969 0.00000 0.00004 0.00002 0.00006 -0.00963 D95 -0.00146 0.00000 0.00001 0.00000 0.00002 -0.00144 D96 -3.14122 0.00000 0.00001 -0.00000 0.00001 -3.14121 D97 3.13601 0.00000 0.00003 0.00001 0.00004 3.13605 D98 -0.00375 0.00000 0.00003 0.00000 0.00003 -0.00372 D99 0.00160 -0.00000 -0.00001 -0.00000 -0.00002 0.00158 D100 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D101 3.14136 -0.00000 -0.00001 0.00001 -0.00001 3.14135 D102 -0.00199 -0.00000 -0.00000 0.00001 0.00001 -0.00199 D103 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00125 D104 3.14051 0.00000 0.00002 0.00000 0.00002 3.14053 D105 -3.13857 -0.00000 -0.00002 -0.00001 -0.00002 -3.13859 D106 0.00069 -0.00000 0.00001 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002977 0.000006 NO RMS Displacement 0.000569 0.000004 NO Predicted change in Energy=-3.483497D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172482 5.337331 7.759658 2 9 0 -0.062318 7.412022 1.230609 3 9 0 2.951096 10.138425 4.859320 4 8 0 2.657577 5.910014 5.074099 5 1 0 1.708628 5.735275 5.008549 6 7 0 4.860103 6.184545 1.581154 7 7 0 4.827884 8.202295 2.604968 8 7 0 4.671691 7.207541 3.506460 9 7 0 1.850579 7.718625 8.778061 10 7 0 -0.032823 9.144273 16.000292 11 6 0 4.939979 7.537041 1.470056 12 6 0 4.682421 6.016593 2.878908 13 6 0 4.374573 7.498037 4.883996 14 6 0 2.863220 7.302575 5.167514 15 6 0 2.035633 8.090025 4.104734 16 6 0 1.299151 7.386707 3.148324 17 6 0 0.642130 8.100228 2.154707 18 6 0 0.652216 9.497583 2.120864 19 6 0 1.414905 10.187106 3.049242 20 6 0 2.103574 9.479660 3.998746 21 6 0 2.499333 7.833902 6.496139 22 6 0 2.162099 7.109477 7.622515 23 6 0 1.766281 5.494507 9.386380 24 6 0 1.637210 6.842369 9.765110 25 6 0 1.282487 7.313724 11.110589 26 6 0 1.234613 6.438414 12.204664 27 6 0 0.895674 6.905136 13.465818 28 6 0 0.600891 8.263769 13.645408 29 6 0 0.649152 9.149141 12.558533 30 6 0 0.988826 8.671997 11.302738 31 6 0 0.251433 8.749210 14.944107 32 1 0 5.093086 8.046520 0.528411 33 1 0 4.558891 5.081986 3.405048 34 1 0 1.269765 6.303841 3.122416 35 1 0 0.022969 9.998813 1.384423 36 1 0 2.500201 8.911694 6.618587 37 1 0 1.622662 4.616476 10.002750 38 1 0 1.472511 5.386669 12.085211 39 1 0 0.861589 6.226458 14.311456 40 1 0 0.419647 10.199491 12.704640 41 1 0 1.028720 9.346206 10.454057 42 1 0 4.668695 8.527185 5.077222 43 1 0 4.935564 6.823118 5.534516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206050 0.000000 3 F 5.662923 5.448071 0.000000 4 O 2.788460 4.942294 4.244024 0.000000 5 H 2.818177 4.496727 4.577524 0.967127 0.000000 6 N 6.790801 5.085254 5.479401 4.138496 4.677678 7 N 6.467613 5.140765 3.514689 4.007667 4.646843 8 N 5.275739 5.256630 3.657972 2.863167 3.633674 9 N 2.609852 7.792125 4.735304 4.200197 4.261813 10 N 9.341533 14.870948 11.576414 11.708133 11.639259 11 C 7.215044 5.009585 4.712745 4.565710 5.119465 12 C 5.530182 5.213124 4.889685 2.988347 3.668509 13 C 4.217497 5.748098 2.999758 2.346493 3.198454 14 C 3.325434 4.906116 2.853901 1.410759 1.953147 15 C 4.577611 3.622386 2.367153 2.465549 2.543357 16 C 5.121236 2.351992 3.637084 2.781107 2.520980 17 C 6.433588 1.350493 4.098842 4.169162 3.856791 18 C 7.170419 2.377536 3.632447 5.061000 4.858981 19 C 6.803107 3.631901 2.374581 4.892627 4.872777 20 C 5.595364 4.077843 1.375809 3.769041 3.898218 21 C 2.817123 5.870762 2.862532 2.397620 2.691167 22 C 1.777475 6.774660 4.175199 2.859830 2.987789 23 C 1.684022 8.575385 6.592726 4.422988 4.384826 24 C 2.563882 8.720699 6.054507 4.890400 4.884223 25 C 3.990859 9.971567 7.059855 6.348266 6.317277 26 C 4.674405 11.093233 8.401814 7.290335 7.245907 27 C 6.053802 12.283119 9.420760 8.632237 8.576414 28 C 6.758401 12.461642 9.286180 9.123456 9.067287 29 C 6.315032 11.482405 8.096635 8.398955 8.353396 30 C 5.007440 10.204911 6.893369 7.014928 6.982784 31 C 8.182155 13.782109 10.531905 10.548346 10.484395 32 H 8.255942 5.241552 5.265070 5.582083 6.071907 33 H 4.972200 5.613628 5.501590 2.662022 3.334966 34 H 4.822142 2.565432 4.532962 2.426972 2.018258 35 H 8.184953 2.592763 4.546244 6.105174 5.844099 36 H 3.766367 6.151896 2.191619 3.379392 3.648075 37 H 2.419379 9.359738 7.662345 5.199605 5.118706 38 H 4.382101 11.148100 8.773762 7.129794 7.089177 39 H 6.740552 13.166917 10.440899 9.415650 9.354294 40 H 7.153033 11.817599 8.243847 9.035103 8.990024 41 H 4.963774 9.487013 5.968603 6.588211 6.569220 42 H 4.858159 6.198589 2.365104 3.300635 4.069580 43 H 3.846224 6.621877 3.922406 2.496992 3.445746 6 7 8 9 10 6 N 0.000000 7 N 2.262862 0.000000 8 N 2.188338 1.351525 0.000000 9 N 7.950227 6.870616 6.000805 0.000000 10 N 15.511681 14.281055 13.489968 7.598704 0.000000 11 C 1.359400 1.320285 2.080262 7.936265 15.441493 12 C 1.320584 2.207600 1.346215 6.761380 14.289389 13 C 3.587445 2.428053 1.438844 4.645746 12.070927 14 C 4.254352 3.352021 2.457377 3.772875 11.363450 15 C 4.239922 3.171525 2.843504 4.691713 12.119994 16 C 4.072049 3.662291 3.396232 5.666409 13.039797 17 C 4.667987 4.211139 4.342982 6.743500 13.901288 18 C 5.382733 4.398674 4.829115 6.994215 13.900814 19 C 5.481347 3.973069 4.437737 6.253206 13.073374 20 C 4.929602 3.316043 3.464115 5.099716 12.194826 21 C 5.696550 4.549624 3.748286 2.375151 9.922591 22 C 6.680775 5.785883 4.821781 1.342905 8.896361 23 C 8.424336 7.917897 6.778595 2.307349 7.765398 24 C 8.820255 7.955969 6.965064 1.337017 6.853122 25 C 10.241313 9.257699 8.325908 2.434616 5.384251 26 C 11.227982 10.400820 9.384232 3.709442 4.830618 27 C 12.549151 11.623381 10.655448 4.852697 3.507050 28 C 12.961877 11.822122 10.976579 5.054697 2.592752 29 C 12.125335 10.836594 10.094089 4.216843 3.508678 30 C 10.755621 9.518939 8.745860 2.832936 4.830510 31 C 14.366135 13.171840 12.358608 6.452867 1.162929 32 H 2.151627 2.099211 3.122537 8.870068 16.335824 33 H 2.152430 3.232463 2.130961 6.569330 14.008076 34 H 3.908995 4.065968 3.540801 5.858779 13.251585 35 H 6.163214 5.272989 5.822788 7.950177 14.640936 36 H 6.195337 4.693665 4.159909 2.551226 9.720427 37 H 9.157682 8.823760 7.629678 3.342923 7.694939 38 H 11.065604 10.443242 9.335165 4.064258 5.631472 39 H 13.343554 12.517080 11.499014 5.815764 3.487949 40 H 12.632077 11.199318 10.565896 4.860070 3.489919 41 H 10.168775 8.794907 8.131065 2.476577 5.650520 42 H 4.212729 2.498587 2.051527 4.721415 11.907919 43 H 4.005314 3.239750 2.080966 4.565047 11.815461 11 12 13 14 15 11 C 0.000000 12 C 2.088771 0.000000 13 C 3.460663 2.511936 0.000000 14 C 4.247246 3.193895 1.550089 0.000000 15 C 3.960120 3.578723 2.535417 1.560282 0.000000 16 C 4.011834 3.660097 3.533153 2.555488 1.397062 17 C 4.388330 4.603255 4.662916 3.827074 2.396781 18 C 4.759432 5.379078 5.048666 4.357600 2.798357 19 C 4.684317 5.300836 4.399665 3.860727 2.428397 20 C 4.267697 4.460641 3.141326 2.585107 1.395325 21 C 5.595211 4.599223 2.495664 1.476471 2.449375 22 C 6.764036 5.481626 3.541964 2.560446 3.654073 23 C 8.769977 7.150080 5.575732 4.719239 5.891100 24 C 8.955377 7.574628 5.634566 4.780458 5.809926 25 C 10.313437 9.000148 6.954525 6.149713 7.088856 26 C 11.409142 9.951635 8.035816 7.274655 8.305319 27 C 12.674937 11.278814 9.279113 8.537625 9.504387 28 C 12.945849 11.731419 9.570233 8.827044 9.649514 29 C 11.998515 10.944188 8.689270 7.933414 8.631962 30 C 10.657456 9.573648 7.351307 6.559698 7.296969 31 C 14.317886 13.140391 10.944019 10.222326 11.004994 32 H 1.081530 3.132744 4.448395 5.200677 4.705316 33 H 3.149082 1.079617 2.838761 3.303423 3.988069 34 H 4.209697 3.433370 3.764187 2.778308 2.177604 35 H 5.499513 6.308888 6.118607 5.445044 3.885149 36 H 5.860850 5.208541 2.918990 2.196966 2.685222 37 H 9.609431 7.878552 6.486760 5.668652 6.857309 38 H 11.372289 9.770176 8.045952 7.311587 8.444718 39 H 13.537076 12.055950 10.140757 9.422113 10.441668 40 H 12.399110 11.498387 9.170702 8.436317 9.001091 41 H 9.964100 9.045371 6.755445 5.957294 6.550249 42 H 3.750417 3.337042 1.087654 2.183475 2.840749 43 H 4.126687 2.786901 1.092430 2.158514 3.472598 16 17 18 19 20 16 C 0.000000 17 C 1.388547 0.000000 18 C 2.435158 1.397801 0.000000 19 C 2.804541 2.398423 1.385288 0.000000 20 C 2.398076 2.727478 2.373437 1.369783 0.000000 21 C 3.584451 4.729499 5.032167 4.312152 3.016971 22 C 4.565076 5.760974 6.184736 5.562816 4.330461 23 C 6.535440 7.768564 8.369796 7.893242 6.709829 24 C 6.647740 7.777572 8.151986 7.505969 6.357967 25 C 7.962617 9.013127 9.272628 8.559157 7.479556 26 C 9.106082 10.203641 10.553707 9.894794 8.794393 27 C 10.336605 11.376896 11.639933 10.933709 9.884971 28 C 10.556779 11.491938 11.590515 10.800026 9.838421 29 C 9.595869 10.456570 10.443483 9.596372 8.688758 30 C 8.260917 9.172436 9.225058 8.402219 7.432582 31 C 11.920345 12.811814 12.851313 12.037816 11.124967 32 H 4.657600 4.739065 4.935871 4.946283 4.799406 33 H 4.000444 5.100408 6.033965 6.006122 5.071548 34 H 1.083575 2.134805 3.403595 3.886666 3.398385 35 H 3.400454 2.140403 1.090656 2.178202 3.381291 36 H 3.976284 4.902767 4.897737 3.942685 2.709882 37 H 7.400135 8.642323 9.321540 8.912147 7.741440 38 H 9.159594 10.328013 10.810213 10.232119 9.085248 39 H 11.231792 12.302264 12.623574 11.951165 10.884752 40 H 10.000423 10.759066 10.609575 9.706565 8.896424 41 H 7.568785 8.401257 8.343067 7.462408 6.545545 42 H 4.046624 4.993657 5.080731 4.177941 2.941115 43 H 4.385778 5.611390 6.095315 5.466996 4.175640 21 22 23 24 25 21 C 0.000000 22 C 1.381029 0.000000 23 C 3.789938 2.424050 0.000000 24 C 3.523147 2.222064 1.405997 0.000000 25 C 4.800463 3.603067 2.552744 1.469121 0.000000 26 C 6.011170 4.722991 3.019330 2.505332 1.401949 27 C 7.211848 5.982456 4.403368 3.774793 2.421503 28 C 7.409515 6.328112 5.212126 4.260404 2.791499 29 C 6.473456 5.550992 4.966576 3.755085 2.422067 30 C 5.107585 4.166783 3.791215 2.476337 1.402878 31 C 8.789710 7.742421 6.616358 5.690205 4.221322 32 H 6.510495 7.732726 9.800205 9.935274 11.271209 33 H 4.622734 5.257600 6.614014 7.217032 8.665497 34 H 3.903196 4.657918 6.335519 6.674610 8.051766 35 H 6.078558 7.199857 9.346616 9.099716 10.168304 36 H 1.084726 2.090496 4.458306 3.863608 4.920815 37 H 4.839081 3.488777 1.082348 2.238589 2.935672 38 H 6.187167 4.833142 2.716914 2.743913 2.167842 39 H 8.145259 6.871170 5.060690 4.652977 3.406589 40 H 6.961795 6.197768 5.912795 4.625318 3.407806 41 H 4.484961 3.782213 4.064421 2.667229 2.150911 42 H 2.683300 3.843363 6.015812 5.831364 7.024273 43 H 2.807424 3.483368 5.162017 5.364460 6.684179 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410242 1.401796 0.000000 29 C 2.795716 2.433001 1.402680 0.000000 30 C 2.421318 2.794529 2.409408 1.385664 0.000000 31 C 3.716312 2.449692 1.429823 2.451345 3.716084 32 H 12.401964 13.649086 13.866601 12.871991 11.546528 33 H 9.503892 10.861038 11.430419 10.752399 9.381208 34 H 9.083313 10.367617 10.724834 9.875282 8.520843 35 H 11.455224 12.501703 12.396617 11.223849 10.053173 36 H 6.238837 7.313369 7.307763 6.226212 4.927776 37 H 2.884174 4.214180 5.255065 5.293845 4.305690 38 H 1.084911 2.131797 3.386980 3.880483 3.411686 39 H 2.150033 1.084836 2.159217 3.414666 3.879334 40 H 3.880702 3.414493 2.159841 1.085014 2.150007 41 H 3.400334 3.879076 3.396973 2.147493 1.084623 42 H 8.182684 9.339983 9.488426 8.515489 7.233219 43 H 7.637795 8.901292 9.308675 8.551054 7.229625 31 32 33 34 35 31 C 0.000000 32 H 15.223261 0.000000 33 H 12.851172 4.165197 0.000000 34 H 12.114835 4.937973 3.520108 0.000000 35 H 13.619058 5.500027 6.988040 4.269419 0.000000 36 H 8.625407 6.675465 5.406635 4.531896 5.891942 37 H 6.586104 10.657024 7.236561 7.093006 10.286114 38 H 4.579410 12.399315 9.217582 9.011882 11.742228 39 H 2.671482 14.532395 11.572795 11.196750 13.492299 40 H 2.673354 13.218808 11.393183 10.378719 11.328943 41 H 4.595773 10.804014 8.962935 7.941477 9.148535 42 H 10.812813 4.593782 3.831139 4.507467 6.114346 43 H 10.686034 5.155833 2.776339 4.418819 7.172302 36 37 38 39 40 36 H 0.000000 37 H 5.538189 0.000000 38 H 6.585282 2.225396 0.000000 39 H 8.311183 4.662211 2.456549 0.000000 40 H 6.559510 6.318030 4.965427 4.308382 0.000000 41 H 4.130967 4.788192 4.305293 4.963898 2.482779 42 H 2.688126 6.988046 8.318074 10.249803 8.889799 43 H 3.386496 5.984121 7.547697 9.694738 9.121627 41 42 43 41 H 0.000000 42 H 6.544507 0.000000 43 H 6.769881 1.784428 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402616 0.0577873 0.0549313 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1741102620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1293296754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000799 -0.000385 0.000154 Rot= 1.000000 0.000006 -0.000003 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3051 2902. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2521 346. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105699 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000386 -0.000017324 0.000002252 2 9 0.000000179 0.000000909 0.000002943 3 9 0.000013400 0.000017655 0.000014674 4 8 -0.000013643 -0.000018926 -0.000003145 5 1 0.000011557 0.000000155 -0.000004166 6 7 0.000002359 -0.000004784 0.000003407 7 7 -0.000000262 0.000000245 0.000002517 8 7 -0.000010322 -0.000001168 -0.000001922 9 7 -0.000004027 -0.000004213 -0.000014617 10 7 -0.000005010 0.000000966 0.000005808 11 6 0.000001917 -0.000000654 0.000000900 12 6 0.000002959 0.000001635 -0.000011143 13 6 -0.000000790 -0.000004816 0.000001610 14 6 0.000035059 0.000023270 -0.000006761 15 6 -0.000004072 -0.000009462 0.000014037 16 6 -0.000002809 0.000012034 -0.000001254 17 6 -0.000000190 -0.000018577 -0.000008563 18 6 0.000003172 0.000018642 0.000004634 19 6 0.000012391 -0.000004837 0.000013059 20 6 -0.000029405 -0.000002401 -0.000033340 21 6 -0.000012595 0.000007310 0.000004509 22 6 -0.000004255 0.000019201 0.000008445 23 6 0.000005503 0.000008735 0.000001373 24 6 -0.000002779 -0.000009040 0.000001772 25 6 0.000000981 -0.000004308 0.000003964 26 6 -0.000001905 -0.000001646 -0.000003231 27 6 -0.000000175 -0.000004513 0.000003545 28 6 -0.000005546 0.000002097 0.000007959 29 6 -0.000000549 0.000003079 -0.000004357 30 6 0.000003899 0.000003656 0.000004251 31 6 0.000010493 -0.000004320 -0.000011429 32 1 -0.000000620 0.000000418 0.000001699 33 1 -0.000002166 0.000003471 0.000000401 34 1 -0.000000665 0.000000117 0.000002793 35 1 -0.000000754 -0.000003442 0.000001065 36 1 0.000003065 -0.000002382 -0.000002735 37 1 0.000000197 0.000000137 -0.000001057 38 1 -0.000003553 0.000001456 0.000002080 39 1 -0.000000463 0.000000310 -0.000001889 40 1 0.000000935 -0.000001650 -0.000000228 41 1 -0.000000037 -0.000001117 0.000000714 42 1 0.000002045 -0.000006528 -0.000001854 43 1 -0.000003132 0.000000610 0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035059 RMS 0.000008503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025376 RMS 0.000004844 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.20D-08 DEPred=-3.48D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.85D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00128 0.00507 0.00620 0.01034 0.01258 Eigenvalues --- 0.01394 0.01483 0.01568 0.01670 0.01793 Eigenvalues --- 0.01814 0.01843 0.01970 0.02021 0.02061 Eigenvalues --- 0.02063 0.02112 0.02123 0.02131 0.02164 Eigenvalues --- 0.02166 0.02175 0.02182 0.02198 0.02200 Eigenvalues --- 0.02238 0.02295 0.02344 0.02390 0.02453 Eigenvalues --- 0.02491 0.02503 0.02554 0.03486 0.05448 Eigenvalues --- 0.05519 0.05883 0.06291 0.06834 0.07552 Eigenvalues --- 0.07887 0.08451 0.09247 0.11994 0.12940 Eigenvalues --- 0.15704 0.15777 0.15942 0.16000 0.16002 Eigenvalues --- 0.16004 0.16009 0.16016 0.16068 0.16106 Eigenvalues --- 0.16284 0.16791 0.20106 0.22048 0.22575 Eigenvalues --- 0.22894 0.23052 0.23665 0.23765 0.23969 Eigenvalues --- 0.23997 0.24264 0.24857 0.24987 0.25057 Eigenvalues --- 0.25071 0.25116 0.25626 0.25895 0.26910 Eigenvalues --- 0.27126 0.28940 0.32438 0.33490 0.34337 Eigenvalues --- 0.34418 0.34906 0.35035 0.35245 0.35283 Eigenvalues --- 0.35306 0.35380 0.35417 0.35566 0.35730 Eigenvalues --- 0.35879 0.36005 0.36215 0.36994 0.39120 Eigenvalues --- 0.40577 0.41100 0.41582 0.42320 0.42616 Eigenvalues --- 0.43287 0.44477 0.45003 0.45391 0.45829 Eigenvalues --- 0.46441 0.46571 0.46934 0.47328 0.48199 Eigenvalues --- 0.48941 0.50064 0.51609 0.52193 0.53407 Eigenvalues --- 0.54026 0.54302 0.55826 0.56265 0.58295 Eigenvalues --- 0.60317 0.67154 1.26583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.70699341D-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: 1.92768 -0.89459 -0.03310 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068997 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35894 0.00002 -0.00001 0.00004 0.00003 3.35897 R2 3.18234 0.00000 0.00004 -0.00000 0.00003 3.18237 R3 2.55206 -0.00000 0.00001 -0.00001 -0.00000 2.55206 R4 2.59990 0.00003 0.00001 0.00003 0.00004 2.59994 R5 1.82761 -0.00001 0.00001 -0.00001 0.00000 1.82761 R6 2.66595 0.00002 -0.00005 0.00004 -0.00001 2.66594 R7 2.56889 0.00000 -0.00001 -0.00000 -0.00001 2.56889 R8 2.49554 -0.00001 -0.00003 0.00000 -0.00002 2.49552 R9 2.55401 -0.00000 -0.00001 -0.00000 -0.00002 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00001 2.49498 R11 2.54398 0.00000 0.00002 -0.00000 0.00001 2.54399 R12 2.71902 0.00000 -0.00003 0.00002 -0.00001 2.71901 R13 2.53772 -0.00001 -0.00001 -0.00001 -0.00003 2.53770 R14 2.52660 0.00001 -0.00001 0.00001 -0.00000 2.52660 R15 2.19762 0.00001 -0.00000 0.00000 0.00000 2.19762 R16 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92924 -0.00001 -0.00000 -0.00002 -0.00002 2.92923 R19 2.05537 -0.00001 -0.00000 -0.00001 -0.00001 2.05536 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.94851 0.00000 0.00008 -0.00001 0.00007 2.94857 R22 2.79013 0.00001 0.00003 0.00001 0.00004 2.79016 R23 2.64006 -0.00000 0.00002 -0.00001 0.00001 2.64007 R24 2.63678 0.00001 -0.00004 0.00002 -0.00002 2.63677 R25 2.62397 -0.00000 -0.00001 -0.00001 -0.00001 2.62396 R26 2.04766 0.00000 -0.00001 0.00001 -0.00001 2.04765 R27 2.64146 0.00001 -0.00000 0.00002 0.00002 2.64148 R28 2.61781 -0.00000 -0.00001 -0.00000 -0.00001 2.61780 R29 2.06104 -0.00000 -0.00001 0.00000 -0.00001 2.06104 R30 2.58851 -0.00002 0.00001 -0.00002 -0.00001 2.58850 R31 2.60977 0.00001 0.00001 0.00001 0.00002 2.60978 R32 2.04983 -0.00000 -0.00001 -0.00000 -0.00001 2.04983 R33 2.65695 -0.00001 -0.00001 -0.00001 -0.00002 2.65693 R34 2.04534 -0.00000 -0.00001 -0.00000 -0.00001 2.04533 R35 2.77624 0.00001 0.00001 0.00001 0.00002 2.77626 R36 2.64930 0.00000 0.00000 0.00000 0.00001 2.64930 R37 2.65105 0.00000 0.00001 0.00001 0.00001 2.65107 R38 2.62068 0.00000 -0.00001 0.00000 -0.00001 2.62067 R39 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R40 2.64901 0.00000 0.00001 0.00000 0.00001 2.64902 R41 2.05004 -0.00000 0.00000 -0.00000 0.00000 2.05004 R42 2.65068 0.00000 -0.00000 0.00000 0.00000 2.65068 R43 2.70197 -0.00001 -0.00000 -0.00001 -0.00001 2.70196 R44 2.61853 -0.00000 -0.00001 -0.00000 -0.00001 2.61852 R45 2.05038 -0.00000 0.00000 -0.00000 0.00000 2.05038 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 A1 1.55086 -0.00000 -0.00000 -0.00001 -0.00001 1.55085 A2 1.90272 0.00000 -0.00001 0.00003 0.00002 1.90274 A3 1.78724 -0.00000 0.00000 -0.00002 -0.00001 1.78722 A4 1.78474 -0.00000 -0.00003 0.00001 -0.00002 1.78472 A5 1.91694 -0.00000 0.00002 -0.00002 0.00000 1.91694 A6 2.11048 -0.00000 -0.00002 0.00000 -0.00001 2.11047 A7 2.24792 0.00000 0.00001 0.00003 0.00003 2.24795 A8 1.95518 0.00000 0.00000 0.00001 0.00002 1.95519 A9 2.01094 0.00000 0.00002 0.00000 0.00002 2.01096 A10 2.15095 0.00000 0.00001 -0.00000 0.00000 2.15095 A11 2.12125 -0.00000 -0.00002 -0.00000 -0.00002 2.12123 A12 1.92481 0.00000 -0.00001 0.00002 0.00001 1.92481 A13 2.21982 0.00000 -0.00002 0.00000 -0.00002 2.21980 A14 2.13856 -0.00000 0.00003 -0.00002 0.00001 2.13857 A15 1.92943 0.00000 -0.00001 0.00002 0.00000 1.92943 A16 1.88103 -0.00000 0.00002 -0.00001 0.00001 1.88104 A17 1.91700 0.00000 -0.00000 -0.00000 -0.00000 1.91700 A18 1.92888 0.00000 -0.00003 0.00003 -0.00000 1.92888 A19 1.89007 -0.00000 -0.00001 -0.00002 -0.00003 1.89003 A20 1.91763 -0.00000 0.00004 -0.00002 0.00002 1.91766 A21 1.82811 -0.00001 -0.00001 -0.00002 -0.00003 1.82808 A22 1.95601 -0.00000 0.00001 -0.00005 -0.00005 1.95596 A23 1.95938 0.00001 0.00004 0.00003 0.00007 1.95945 A24 1.90597 0.00001 -0.00005 0.00008 0.00003 1.90600 A25 1.93854 0.00001 -0.00002 0.00008 0.00006 1.93860 A26 1.87612 -0.00001 0.00002 -0.00010 -0.00008 1.87604 A27 2.08500 -0.00001 -0.00004 -0.00001 -0.00005 2.08495 A28 2.12767 0.00002 0.00000 0.00004 0.00004 2.12771 A29 2.06581 -0.00001 0.00003 -0.00002 0.00001 2.06582 A30 2.07216 0.00001 -0.00003 0.00002 -0.00001 2.07215 A31 2.13384 -0.00001 -0.00003 -0.00001 -0.00004 2.13380 A32 2.07554 -0.00000 0.00006 -0.00001 0.00005 2.07559 A33 2.06531 0.00000 0.00002 -0.00000 0.00001 2.06532 A34 2.09051 0.00000 -0.00004 0.00001 -0.00002 2.09048 A35 2.12658 -0.00001 0.00002 -0.00001 0.00001 2.12659 A36 2.07754 0.00000 -0.00002 0.00000 -0.00001 2.07753 A37 2.06191 -0.00000 0.00002 -0.00002 0.00000 2.06191 A38 2.14291 0.00000 -0.00000 0.00001 0.00001 2.14292 A39 2.07633 0.00000 0.00002 -0.00001 0.00002 2.07635 A40 2.04806 0.00001 0.00002 0.00001 0.00003 2.04809 A41 2.08978 -0.00001 -0.00001 -0.00002 -0.00002 2.08976 A42 2.14424 0.00000 -0.00002 0.00001 -0.00001 2.14424 A43 2.22100 0.00001 -0.00006 0.00005 -0.00001 2.22099 A44 2.04760 -0.00001 0.00002 -0.00004 -0.00002 2.04758 A45 2.01455 0.00000 0.00005 -0.00001 0.00003 2.01458 A46 1.96840 -0.00000 0.00000 -0.00001 -0.00001 1.96839 A47 2.19504 0.00000 -0.00003 0.00002 -0.00002 2.19502 A48 2.11826 0.00000 0.00003 -0.00001 0.00002 2.11828 A49 1.95176 0.00000 -0.00002 0.00001 -0.00000 1.95176 A50 2.10179 -0.00000 -0.00001 -0.00001 -0.00002 2.10177 A51 2.22952 -0.00000 0.00003 -0.00001 0.00003 2.22954 A52 1.99849 -0.00000 0.00001 -0.00001 0.00000 1.99849 A53 2.09945 0.00000 -0.00001 0.00000 -0.00001 2.09944 A54 2.18516 0.00000 0.00000 0.00001 0.00001 2.18517 A55 2.12075 0.00000 0.00003 0.00001 0.00004 2.12078 A56 2.07902 -0.00000 -0.00001 -0.00001 -0.00001 2.07900 A57 2.08342 -0.00000 -0.00002 -0.00000 -0.00002 2.08340 A58 2.10356 0.00000 0.00001 -0.00000 0.00001 2.10357 A59 2.10814 0.00000 0.00001 0.00001 0.00002 2.10816 A60 2.07143 -0.00000 -0.00002 -0.00001 -0.00003 2.07140 A61 2.08758 -0.00000 0.00001 0.00000 0.00001 2.08759 A62 2.10136 -0.00000 0.00000 -0.00000 0.00000 2.10136 A63 2.09424 0.00000 -0.00001 0.00000 -0.00001 2.09424 A64 2.10048 -0.00000 -0.00002 0.00000 -0.00002 2.10046 A65 2.09073 -0.00000 0.00001 -0.00000 0.00001 2.09073 A66 2.09198 0.00000 0.00001 0.00000 0.00001 2.09199 A67 2.08670 -0.00000 0.00001 -0.00000 0.00001 2.08671 A68 2.09372 0.00000 -0.00001 0.00000 -0.00001 2.09371 A69 2.10277 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A70 2.10463 0.00000 0.00001 0.00001 0.00001 2.10464 A71 2.07941 -0.00000 -0.00001 -0.00000 -0.00001 2.07940 A72 2.09914 -0.00000 0.00001 -0.00001 0.00000 2.09914 A73 3.14181 -0.00000 0.00000 -0.00001 -0.00000 3.14181 A74 3.14159 -0.00001 -0.00003 -0.00010 -0.00013 3.14146 D1 -0.00826 -0.00000 0.00001 -0.00000 0.00001 -0.00825 D2 3.07503 -0.00000 -0.00005 -0.00000 -0.00005 3.07498 D3 0.00128 0.00000 -0.00001 0.00000 -0.00001 0.00127 D4 3.12792 0.00000 0.00010 0.00001 0.00011 3.12804 D5 -2.88408 0.00000 -0.00083 0.00031 -0.00052 -2.88460 D6 -0.81977 0.00001 -0.00089 0.00037 -0.00053 -0.82030 D7 1.29379 -0.00001 -0.00083 0.00022 -0.00061 1.29317 D8 0.00335 0.00000 -0.00024 0.00023 -0.00002 0.00334 D9 3.13563 0.00000 -0.00000 0.00003 0.00003 3.13565 D10 -0.01076 -0.00000 0.00016 -0.00016 0.00000 -0.01075 D11 3.13052 -0.00000 0.00004 -0.00006 -0.00002 3.13050 D12 -0.01172 -0.00000 -0.00010 0.00008 -0.00002 -0.01173 D13 -3.03031 -0.00000 -0.00018 -0.00003 -0.00021 -3.03052 D14 0.00516 0.00000 0.00021 -0.00019 0.00002 0.00518 D15 -3.12728 -0.00000 -0.00002 0.00000 -0.00002 -3.12730 D16 0.01490 0.00000 -0.00005 0.00006 0.00001 0.01491 D17 -3.12639 0.00000 0.00007 -0.00004 0.00003 -3.12636 D18 3.02104 0.00000 0.00005 0.00017 0.00022 3.02125 D19 -0.12025 0.00000 0.00016 0.00007 0.00023 -0.12002 D20 1.75499 0.00000 -0.00004 0.00011 0.00007 1.75507 D21 -0.35474 0.00000 -0.00000 0.00007 0.00006 -0.35468 D22 -2.44352 0.00000 -0.00006 0.00009 0.00003 -2.44348 D23 -1.23797 0.00000 -0.00014 -0.00001 -0.00015 -1.23813 D24 2.93548 -0.00000 -0.00011 -0.00005 -0.00016 2.93532 D25 0.84670 -0.00000 -0.00017 -0.00003 -0.00019 0.84651 D26 0.01318 0.00000 -0.00001 0.00000 -0.00001 0.01318 D27 -3.07301 0.00000 0.00005 -0.00000 0.00005 -3.07296 D28 -0.01241 -0.00000 0.00000 -0.00000 0.00000 -0.01241 D29 -3.14084 -0.00000 -0.00006 -0.00001 -0.00007 -3.14091 D30 1.20737 -0.00000 -0.00006 0.00002 -0.00004 1.20733 D31 -0.89061 0.00000 -0.00004 0.00006 0.00001 -0.89060 D32 -2.95673 0.00000 -0.00003 0.00008 0.00005 -2.95667 D33 -2.99480 -0.00000 -0.00007 0.00004 -0.00002 -2.99482 D34 1.19041 -0.00000 -0.00005 0.00008 0.00003 1.19044 D35 -0.87571 0.00000 -0.00003 0.00010 0.00007 -0.87564 D36 -0.89349 -0.00000 -0.00005 0.00003 -0.00002 -0.89351 D37 -2.99147 -0.00000 -0.00003 0.00006 0.00004 -2.99143 D38 1.22560 0.00000 -0.00001 0.00009 0.00008 1.22568 D39 -0.08566 0.00000 0.00000 0.00011 0.00011 -0.08555 D40 -3.12148 0.00000 0.00010 0.00001 0.00012 -3.12137 D41 1.93187 -0.00001 -0.00004 0.00010 0.00006 1.93193 D42 -1.10396 -0.00001 0.00007 0.00000 0.00007 -1.10389 D43 -2.24658 0.00001 -0.00007 0.00018 0.00011 -2.24647 D44 1.00078 0.00001 0.00003 0.00008 0.00011 1.00090 D45 0.14644 0.00000 0.00025 -0.00008 0.00017 0.14661 D46 -3.00437 0.00000 0.00023 -0.00004 0.00019 -3.00418 D47 -1.89383 0.00000 0.00025 -0.00012 0.00013 -1.89371 D48 1.23854 0.00001 0.00022 -0.00008 0.00014 1.23869 D49 2.30530 -0.00001 0.00030 -0.00020 0.00010 2.30540 D50 -0.84551 -0.00001 0.00028 -0.00016 0.00012 -0.84539 D51 -3.06583 -0.00000 0.00012 -0.00004 0.00009 -3.06574 D52 0.01352 0.00000 0.00005 -0.00001 0.00004 0.01356 D53 -0.02625 0.00000 0.00002 0.00006 0.00008 -0.02617 D54 3.05309 0.00000 -0.00005 0.00008 0.00003 3.05313 D55 0.01765 -0.00000 -0.00012 -0.00003 -0.00015 0.01750 D56 3.10866 0.00000 -0.00025 0.00011 -0.00015 3.10851 D57 -3.01930 -0.00000 -0.00001 -0.00012 -0.00014 -3.01943 D58 0.07171 -0.00000 -0.00015 0.00001 -0.00014 0.07158 D59 3.13627 0.00000 0.00003 0.00005 0.00008 3.13635 D60 -0.04810 -0.00000 0.00010 -0.00009 0.00000 -0.04810 D61 0.05481 0.00000 0.00010 0.00002 0.00013 0.05493 D62 -3.12956 -0.00000 0.00017 -0.00012 0.00005 -3.12951 D63 -3.10513 -0.00000 -0.00003 -0.00009 -0.00012 -3.10525 D64 0.07877 -0.00000 -0.00010 0.00000 -0.00010 0.07867 D65 0.07984 0.00000 -0.00010 0.00006 -0.00004 0.07980 D66 -3.01944 0.00000 -0.00017 0.00014 -0.00002 -3.01946 D67 -0.03499 -0.00000 -0.00002 0.00001 -0.00001 -0.03500 D68 3.06222 -0.00000 0.00005 -0.00008 -0.00003 3.06219 D69 3.04937 0.00000 0.00001 0.00009 0.00010 3.04947 D70 -0.04047 0.00000 0.00015 -0.00005 0.00010 -0.04037 D71 0.06181 0.00000 0.00005 0.00011 0.00016 0.06197 D72 3.14045 0.00000 -0.00002 0.00011 0.00010 3.14054 D73 -3.07071 0.00000 0.00007 0.00007 0.00014 -3.07057 D74 0.00792 0.00000 0.00001 0.00007 0.00008 0.00800 D75 0.00601 -0.00000 0.00001 -0.00000 0.00001 0.00602 D76 3.13370 0.00000 0.00007 0.00001 0.00007 3.13377 D77 -3.11928 -0.00000 -0.00011 -0.00001 -0.00013 -3.11940 D78 0.00840 0.00000 -0.00005 -0.00001 -0.00006 0.00835 D79 -2.98498 -0.00001 -0.00104 -0.00027 -0.00131 -2.98629 D80 0.15367 -0.00001 -0.00103 -0.00026 -0.00129 0.15237 D81 0.17128 -0.00001 -0.00110 -0.00028 -0.00138 0.16989 D82 -2.97327 -0.00001 -0.00110 -0.00027 -0.00137 -2.97464 D83 -3.14023 -0.00000 -0.00002 -0.00000 -0.00002 -3.14025 D84 0.01384 -0.00000 -0.00009 -0.00002 -0.00012 0.01372 D85 0.00432 -0.00000 -0.00003 -0.00001 -0.00004 0.00428 D86 -3.12479 -0.00000 -0.00010 -0.00003 -0.00013 -3.12493 D87 3.14031 0.00000 0.00002 0.00000 0.00002 3.14033 D88 0.00100 0.00000 -0.00001 0.00000 -0.00001 0.00099 D89 -0.00417 0.00000 0.00003 0.00001 0.00004 -0.00414 D90 3.13970 0.00000 0.00000 0.00001 0.00001 3.13971 D91 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00153 D92 -3.13901 -0.00000 -0.00002 -0.00001 -0.00002 -3.13903 D93 3.12784 0.00000 0.00008 0.00002 0.00010 3.12794 D94 -0.00963 0.00000 0.00006 0.00002 0.00007 -0.00956 D95 -0.00144 0.00000 0.00002 0.00001 0.00002 -0.00141 D96 -3.14121 0.00000 0.00001 0.00001 0.00002 -3.14119 D97 3.13605 0.00000 0.00004 0.00001 0.00005 3.13610 D98 -0.00372 0.00000 0.00003 0.00001 0.00004 -0.00368 D99 0.00158 -0.00000 -0.00002 -0.00001 -0.00002 0.00156 D100 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D101 3.14135 -0.00000 -0.00001 -0.00001 -0.00001 3.14134 D102 -0.00199 -0.00000 0.00001 -0.00000 0.00001 -0.00198 D103 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00123 D104 3.14053 0.00000 0.00002 -0.00000 0.00002 3.14055 D105 -3.13859 -0.00000 -0.00002 -0.00001 -0.00003 -3.13862 D106 0.00069 -0.00000 0.00000 -0.00001 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004114 0.000006 NO RMS Displacement 0.000690 0.000004 NO Predicted change in Energy=-2.352400D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173224 5.337330 7.759804 2 9 0 -0.062669 7.411594 1.230842 3 9 0 2.950701 10.138564 4.859215 4 8 0 2.657726 5.910034 5.074005 5 1 0 1.708768 5.735146 5.008953 6 7 0 4.860449 6.184794 1.581095 7 7 0 4.827795 8.202539 2.604937 8 7 0 4.671639 7.207751 3.506385 9 7 0 1.850436 7.718578 8.778030 10 7 0 -0.033063 9.144350 16.000203 11 6 0 4.940150 7.537300 1.470038 12 6 0 4.682622 6.016808 2.878811 13 6 0 4.374538 7.498201 4.883928 14 6 0 2.863220 7.302606 5.167494 15 6 0 2.035469 8.089986 4.104737 16 6 0 1.298968 7.386520 3.148443 17 6 0 0.641883 8.099906 2.154781 18 6 0 0.651921 9.497266 2.120767 19 6 0 1.414593 10.186909 3.049060 20 6 0 2.103282 9.479610 3.998649 21 6 0 2.499228 7.833935 6.496113 22 6 0 2.162187 7.109477 7.622536 23 6 0 1.766934 5.494485 9.386524 24 6 0 1.637373 6.842322 9.765144 25 6 0 1.282543 7.313675 11.110609 26 6 0 1.233450 6.438183 12.204488 27 6 0 0.894456 6.904939 13.465609 28 6 0 0.600831 8.263801 13.645390 29 6 0 0.650283 9.149350 12.558711 30 6 0 0.989997 8.672171 11.302947 31 6 0 0.251341 8.749280 14.944059 32 1 0 5.093286 8.046823 0.528424 33 1 0 4.559140 5.082172 3.404909 34 1 0 1.269679 6.303651 3.122675 35 1 0 0.022640 9.998385 1.384283 36 1 0 2.499835 8.911733 6.618470 37 1 0 1.623737 4.616441 10.002964 38 1 0 1.470345 5.386227 12.084914 39 1 0 0.859412 6.226106 14.311083 40 1 0 0.421671 10.199877 12.704956 41 1 0 1.030820 9.346520 10.454424 42 1 0 4.668579 8.527365 5.077173 43 1 0 4.935578 6.823294 5.534416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206187 0.000000 3 F 5.663015 5.448106 0.000000 4 O 2.788592 4.942179 4.244105 0.000000 5 H 2.818007 4.496953 4.577653 0.967130 0.000000 6 N 6.790863 5.085745 5.479553 4.138587 4.678193 7 N 6.467521 5.141047 3.514748 4.007627 4.647112 8 N 5.275616 5.256740 3.658065 2.863101 3.633852 9 N 2.609850 7.791936 4.735401 4.200279 4.261457 10 N 9.341588 14.870688 11.576395 11.708242 11.638910 11 C 7.215047 5.010111 4.712855 4.565745 5.119913 12 C 5.530177 5.213350 4.889829 2.988391 3.668875 13 C 4.217323 5.748160 2.999907 2.346454 3.198488 14 C 3.325428 4.906112 2.854005 1.410753 1.953158 15 C 4.577729 3.622385 2.367184 2.465537 2.543543 16 C 5.121343 2.351994 3.637129 2.781011 2.521204 17 C 6.433748 1.350493 4.098869 4.169056 3.857023 18 C 7.170646 2.377526 3.632458 5.060938 4.859227 19 C 6.803311 3.631885 2.374579 4.892590 4.872978 20 C 5.595504 4.077841 1.375832 3.769041 3.898380 21 C 2.817131 5.870670 2.862617 2.397687 2.690983 22 C 1.777490 6.774586 4.175292 2.859935 2.987506 23 C 1.684038 8.575425 6.592821 4.423122 4.384567 24 C 2.563889 8.720581 6.054600 4.890507 4.883881 25 C 3.990883 9.971409 7.059934 6.348379 6.316932 26 C 4.674427 11.092717 8.402071 7.290493 7.245407 27 C 6.053830 12.282602 9.420960 8.632379 8.575929 28 C 6.758459 12.461440 9.286198 9.123577 9.066954 29 C 6.315089 11.482540 8.096463 8.399037 8.353205 30 C 5.007499 10.205120 6.893210 7.015015 6.982629 31 C 8.182210 13.781885 10.531891 10.548458 10.484057 32 H 8.255966 5.242211 5.265150 5.582126 6.072393 33 H 4.972204 5.613723 5.501744 2.662070 3.335259 34 H 4.822151 2.565487 4.532986 2.426788 2.018425 35 H 8.185213 2.592742 4.546244 6.105108 5.844353 36 H 3.766387 6.151697 2.191660 3.379422 3.647881 37 H 2.419377 9.359860 7.662430 5.199726 5.118485 38 H 4.382123 11.147337 8.774217 7.130013 7.088569 39 H 6.740570 13.166181 10.441198 9.415808 9.353720 40 H 7.153099 11.817970 8.243506 9.035159 8.989934 41 H 4.963836 9.487578 5.968219 6.588259 6.569231 42 H 4.857945 6.198703 2.365286 3.300600 4.069598 43 H 3.845913 6.621882 3.922582 2.496925 3.445647 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 2.188340 1.351516 0.000000 9 N 7.950380 6.870660 6.000864 0.000000 10 N 15.511805 14.281040 13.490000 7.598696 0.000000 11 C 1.359396 1.320288 2.080243 7.936368 15.441539 12 C 1.320571 2.207601 1.346223 6.761515 14.289511 13 C 3.587457 2.428031 1.438837 4.645825 12.070970 14 C 4.254490 3.352035 2.457368 3.772894 11.363452 15 C 4.240169 3.171617 2.843545 4.691678 12.119926 16 C 4.072453 3.662500 3.396320 5.666271 13.039632 17 C 4.668305 4.211299 4.343007 6.743399 13.901155 18 C 5.382883 4.398712 4.829073 6.994234 13.900809 19 C 5.481402 3.973024 4.437665 6.253297 13.073437 20 C 4.929741 3.316069 3.464119 5.099770 12.194821 21 C 5.696703 4.549653 3.748325 2.375160 9.922571 22 C 6.680918 5.785893 4.821794 1.342892 8.896355 23 C 8.424433 7.917850 6.778541 2.307342 7.765453 24 C 8.820387 7.955976 6.965082 1.337017 6.853149 25 C 10.241456 9.257719 8.325948 2.434620 5.384266 26 C 11.228348 10.401137 9.384581 3.709541 4.830616 27 C 12.549478 11.623645 10.655747 4.852763 3.507053 28 C 12.962014 11.822122 10.976617 5.054698 2.592746 29 C 12.125269 10.836314 10.093845 4.216756 3.508682 30 C 10.755550 9.518647 8.745592 2.832826 4.830509 31 C 14.366255 13.171819 12.358630 6.452858 1.162929 32 H 2.151623 2.099199 3.122512 8.870164 16.335848 33 H 2.152408 3.232464 2.130972 6.569486 14.008249 34 H 3.909504 4.066204 3.540898 5.858527 13.251318 35 H 6.163328 5.273004 5.822726 7.950211 14.640956 36 H 6.195469 4.693698 4.159970 2.551282 9.720422 37 H 9.157724 8.823656 7.629556 3.342920 7.695052 38 H 11.066197 10.443852 9.335812 4.064457 5.631449 39 H 13.344010 12.517516 11.499486 5.815864 3.487949 40 H 12.631861 11.198825 10.565450 4.859934 3.489924 41 H 10.168507 8.794326 8.130506 2.476341 5.650520 42 H 4.212720 2.498562 2.051527 4.721484 11.907925 43 H 4.005256 3.239720 2.080957 4.565158 11.815557 11 12 13 14 15 11 C 0.000000 12 C 2.088746 0.000000 13 C 3.460648 2.511958 0.000000 14 C 4.247341 3.193990 1.550081 0.000000 15 C 3.960337 3.578879 2.535466 1.560317 0.000000 16 C 4.012229 3.660318 3.533201 2.555483 1.397067 17 C 4.388679 4.603378 4.662940 3.827070 2.396771 18 C 4.759603 5.379105 5.048683 4.357628 2.798353 19 C 4.684366 5.300824 4.399678 3.860763 2.428380 20 C 4.267817 4.460721 3.141386 2.585160 1.395317 21 C 5.595312 4.599351 2.495725 1.476492 2.449350 22 C 6.764122 5.481737 3.541974 2.560464 3.654089 23 C 8.770013 7.150131 5.575647 4.719253 5.891180 24 C 8.955452 7.574734 5.634583 4.780475 5.809936 25 C 10.313520 9.000272 6.954570 6.149738 7.088850 26 C 11.409474 9.952014 8.036210 7.274796 8.305279 27 C 12.675222 11.279152 9.279450 8.537733 9.504324 28 C 12.945913 11.731547 9.570278 8.827061 9.649479 29 C 11.998347 10.944087 8.688997 7.933325 8.631957 30 C 10.657286 9.573531 7.350995 6.559607 7.296998 31 C 14.317928 13.140505 10.944049 10.222328 11.004939 32 H 1.081527 3.132719 4.448370 5.200772 4.705541 33 H 3.149055 1.079616 2.838798 3.303511 3.988185 34 H 4.210161 3.433646 3.764188 2.778231 2.177584 35 H 5.499654 6.308883 6.118615 5.445072 3.885144 36 H 5.860934 5.208665 2.919113 2.196967 2.685099 37 H 9.609414 7.878538 6.486600 5.668648 6.857414 38 H 11.372873 9.770808 8.046675 7.311860 8.444696 39 H 13.537506 12.056433 10.141281 9.422277 10.441583 40 H 12.398764 11.498125 9.170207 8.436152 9.001097 41 H 9.963701 9.045029 6.754788 5.957088 6.550322 42 H 3.750387 3.337048 1.087650 2.183464 2.840810 43 H 4.126620 2.786870 1.092429 2.158482 3.472625 16 17 18 19 20 16 C 0.000000 17 C 1.388540 0.000000 18 C 2.435166 1.397810 0.000000 19 C 2.804536 2.398415 1.385281 0.000000 20 C 2.398082 2.727475 2.373437 1.369775 0.000000 21 C 3.584369 4.729444 5.032183 4.312203 3.017010 22 C 4.565020 5.760956 6.184812 5.562928 4.330538 23 C 6.535476 7.768659 8.369990 7.893443 6.709959 24 C 6.647662 7.777541 8.152076 7.506110 6.358052 25 C 7.962517 9.013072 9.272702 8.559293 7.479630 26 C 9.105800 10.203327 10.553558 9.894828 8.794469 27 C 10.336318 11.376580 11.639777 10.933726 9.885015 28 C 10.556652 11.491851 11.590555 10.800128 9.838453 29 C 9.595911 10.456728 10.443741 9.596571 8.688783 30 C 8.261011 9.172656 9.225373 8.402462 7.432640 31 C 11.920202 12.811707 12.851333 12.037896 11.124975 32 H 4.658041 4.739499 4.936098 4.946347 4.799527 33 H 4.000564 5.100435 6.033940 6.006092 5.071610 34 H 1.083571 2.134825 3.403619 3.886658 3.398373 35 H 3.400458 2.140410 1.090653 2.178199 3.381288 36 H 3.976109 4.902608 4.897649 3.942653 2.709834 37 H 7.400222 8.642485 9.321798 8.912387 7.741588 38 H 9.159206 10.327533 10.809934 10.232122 9.085377 39 H 11.231398 12.301793 12.623285 11.951124 10.884797 40 H 10.000579 10.759394 10.609983 9.706822 8.896425 41 H 7.569073 8.401749 8.343628 7.462772 6.545603 42 H 4.046703 4.993734 5.080806 4.178009 2.941213 43 H 4.385776 5.611372 6.095314 5.467014 4.175703 21 22 23 24 25 21 C 0.000000 22 C 1.381037 0.000000 23 C 3.789954 2.424062 0.000000 24 C 3.523160 2.222065 1.405988 0.000000 25 C 4.800476 3.603071 2.552755 1.469134 0.000000 26 C 6.011311 4.723079 3.019287 2.505370 1.401952 27 C 7.211949 5.982515 4.403355 3.774823 2.421508 28 C 7.409511 6.328117 5.212183 4.260437 2.791520 29 C 6.473331 5.550924 4.966661 3.755096 2.422076 30 C 5.107453 4.166709 3.791305 2.476344 1.402885 31 C 8.789690 7.742415 6.616413 5.690232 4.221336 32 H 6.510589 7.732812 9.800254 9.935349 11.271287 33 H 4.622876 5.257731 6.614086 7.217163 8.665651 34 H 3.903030 4.657755 6.335441 6.674411 8.051547 35 H 6.078580 7.199948 9.346846 9.099831 10.168404 36 H 1.084721 2.090521 4.458346 3.863659 4.920864 37 H 4.839086 3.488782 1.082343 2.238591 2.935705 38 H 6.187453 4.833327 2.716798 2.743983 2.167855 39 H 8.145420 6.871261 5.060647 4.653010 3.406593 40 H 6.961584 6.197657 5.912904 4.625321 3.407815 41 H 4.484681 3.782055 4.064535 2.667212 2.150907 42 H 2.683341 3.843342 6.015680 5.831351 7.024289 43 H 2.807500 3.483367 5.161857 5.364474 6.684240 26 27 28 29 30 26 C 0.000000 27 C 1.386797 0.000000 28 C 2.410246 1.401800 0.000000 29 C 2.795708 2.432995 1.402680 0.000000 30 C 2.421311 2.794520 2.409409 1.385658 0.000000 31 C 3.716310 2.449695 1.429817 2.451346 3.716081 32 H 12.402279 13.649353 13.866651 12.871816 11.546358 33 H 9.504292 10.861403 11.430591 10.752358 9.381145 34 H 9.082882 10.367190 10.724601 9.875244 8.520855 35 H 11.455040 12.501516 12.396686 11.224199 10.053582 36 H 6.239053 7.313534 7.307779 6.226056 4.927609 37 H 2.884055 4.214141 5.255173 5.294027 4.305871 38 H 1.084910 2.131773 3.386971 3.880474 3.411691 39 H 2.150029 1.084836 2.159216 3.414659 3.879326 40 H 3.880695 3.414489 2.159838 1.085015 2.150002 41 H 3.400325 3.879065 3.396974 2.147489 1.084622 42 H 8.183117 9.340350 9.488434 8.515103 7.232786 43 H 7.638319 8.901750 9.308758 8.550732 7.229240 31 32 33 34 35 31 C 0.000000 32 H 15.223285 0.000000 33 H 12.851335 4.165169 0.000000 34 H 12.114588 4.938497 3.520258 0.000000 35 H 13.619108 5.500231 6.987983 4.269447 0.000000 36 H 8.625402 6.675531 5.406778 4.531661 5.891860 37 H 6.586217 10.657026 7.236562 7.092984 10.286423 38 H 4.579390 12.399876 9.218221 9.011307 11.741863 39 H 2.671483 14.532803 11.573297 11.196196 13.491939 40 H 2.673355 13.218455 11.392999 10.378815 11.329495 41 H 4.595771 10.803625 8.962666 7.941703 9.149252 42 H 10.812802 4.593736 3.831162 4.507492 6.114416 43 H 10.686107 5.155759 2.776332 4.418749 7.172292 36 37 38 39 40 36 H 0.000000 37 H 5.538220 0.000000 38 H 6.585670 2.224997 0.000000 39 H 8.311430 4.662092 2.456515 0.000000 40 H 6.559222 6.318266 4.965420 4.308377 0.000000 41 H 4.130568 4.788425 4.305299 4.963888 2.482775 42 H 2.688268 6.987833 8.318887 10.250397 8.889128 43 H 3.386679 5.983846 7.548644 9.695444 9.121037 41 42 43 41 H 0.000000 42 H 6.543633 0.000000 43 H 6.769068 1.784437 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402400 0.0577869 0.0549313 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1571639053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1123847158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.001193 -0.000606 0.000304 Rot= 1.000000 0.000010 -0.000004 -0.000044 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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3201 1105. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2897 1250. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105703 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005623 -0.000012272 0.000008889 2 9 0.000003642 -0.000001144 0.000000661 3 9 0.000008715 0.000004003 0.000006053 4 8 -0.000013306 -0.000024829 0.000008545 5 1 0.000013688 0.000002337 -0.000007606 6 7 0.000002444 0.000001393 -0.000002935 7 7 0.000005872 -0.000006804 -0.000005362 8 7 -0.000007527 -0.000007866 -0.000000853 9 7 -0.000000876 0.000000165 -0.000015309 10 7 -0.000000157 0.000001920 0.000006517 11 6 -0.000001691 0.000012070 -0.000008865 12 6 0.000000824 0.000000263 0.000007526 13 6 -0.000011778 -0.000006570 0.000005224 14 6 0.000018130 0.000036454 -0.000007987 15 6 0.000001500 -0.000022644 0.000017631 16 6 0.000005492 0.000017912 0.000000319 17 6 -0.000010175 -0.000012348 -0.000010661 18 6 0.000004345 0.000011007 0.000005499 19 6 0.000008973 -0.000001074 0.000011027 20 6 -0.000016576 0.000008414 -0.000020094 21 6 -0.000005406 -0.000004583 -0.000004031 22 6 -0.000001334 0.000015394 0.000003982 23 6 0.000010312 0.000006944 -0.000010554 24 6 -0.000008420 -0.000009370 0.000014651 25 6 0.000000165 0.000000424 0.000001368 26 6 -0.000000516 -0.000003981 -0.000007763 27 6 -0.000001582 0.000000471 0.000008312 28 6 0.000000424 -0.000001697 0.000003237 29 6 -0.000001535 0.000006044 0.000000292 30 6 0.000005588 -0.000002696 0.000000041 31 6 0.000000514 -0.000005051 -0.000010035 32 1 0.000000262 0.000000219 -0.000000699 33 1 -0.000001171 0.000003530 0.000003178 34 1 -0.000003593 -0.000000231 0.000000761 35 1 -0.000001932 -0.000002808 0.000000471 36 1 0.000002342 0.000000367 -0.000001061 37 1 0.000000481 -0.000001106 -0.000000865 38 1 -0.000003736 0.000001366 0.000002136 39 1 -0.000000269 0.000000025 -0.000002330 40 1 0.000001248 -0.000002217 -0.000000663 41 1 -0.000000479 -0.000000089 0.000000981 42 1 0.000003661 -0.000003663 -0.000002072 43 1 -0.000000939 0.000002319 0.000002443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036454 RMS 0.000008068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022380 RMS 0.000004050 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.44D-08 DEPred=-2.35D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.99D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00457 0.00517 0.01024 0.01240 Eigenvalues --- 0.01319 0.01527 0.01569 0.01694 0.01793 Eigenvalues --- 0.01814 0.01844 0.01959 0.02021 0.02060 Eigenvalues --- 0.02062 0.02123 0.02127 0.02135 0.02165 Eigenvalues --- 0.02166 0.02180 0.02195 0.02200 0.02221 Eigenvalues --- 0.02294 0.02301 0.02362 0.02421 0.02463 Eigenvalues --- 0.02503 0.02518 0.02558 0.03549 0.05470 Eigenvalues --- 0.05522 0.06072 0.06352 0.07184 0.07402 Eigenvalues --- 0.07899 0.08451 0.09328 0.11998 0.12893 Eigenvalues --- 0.15588 0.15795 0.15946 0.16000 0.16002 Eigenvalues --- 0.16004 0.16009 0.16036 0.16091 0.16136 Eigenvalues --- 0.16226 0.16555 0.20007 0.22050 0.22607 Eigenvalues --- 0.22786 0.23017 0.23668 0.23729 0.23986 Eigenvalues --- 0.24133 0.24287 0.24812 0.24993 0.25055 Eigenvalues --- 0.25091 0.25207 0.25678 0.25894 0.26494 Eigenvalues --- 0.27162 0.29055 0.32589 0.33506 0.34386 Eigenvalues --- 0.34727 0.34905 0.35092 0.35268 0.35306 Eigenvalues --- 0.35332 0.35382 0.35432 0.35608 0.35735 Eigenvalues --- 0.35861 0.35988 0.36444 0.36855 0.39936 Eigenvalues --- 0.40602 0.41145 0.41587 0.42311 0.42388 Eigenvalues --- 0.43292 0.44466 0.45177 0.45568 0.45749 Eigenvalues --- 0.46400 0.46514 0.47017 0.47356 0.48377 Eigenvalues --- 0.49017 0.49957 0.51620 0.52269 0.53597 Eigenvalues --- 0.54015 0.54517 0.55269 0.56219 0.57496 Eigenvalues --- 0.60705 0.73842 1.26494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.05922743D-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: 2.71099 -1.71099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00138913 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35897 0.00001 0.00005 0.00001 0.00006 3.35902 R2 3.18237 -0.00001 0.00005 -0.00003 0.00003 3.18240 R3 2.55206 -0.00000 -0.00000 -0.00000 -0.00000 2.55206 R4 2.59994 0.00001 0.00007 -0.00000 0.00007 2.60002 R5 1.82761 -0.00001 0.00001 -0.00001 -0.00001 1.82760 R6 2.66594 0.00002 -0.00002 0.00004 0.00002 2.66595 R7 2.56889 0.00000 -0.00001 0.00001 -0.00000 2.56888 R8 2.49552 0.00001 -0.00004 0.00002 -0.00002 2.49549 R9 2.55400 0.00001 -0.00003 0.00002 -0.00001 2.55398 R10 2.49498 -0.00000 0.00001 -0.00001 0.00000 2.49499 R11 2.54399 -0.00001 0.00003 -0.00002 0.00001 2.54400 R12 2.71901 0.00001 -0.00002 0.00001 -0.00001 2.71900 R13 2.53770 -0.00000 -0.00004 0.00001 -0.00004 2.53766 R14 2.52660 0.00001 -0.00000 0.00001 0.00001 2.52661 R15 2.19762 0.00001 0.00000 0.00000 0.00000 2.19762 R16 2.04379 0.00000 -0.00001 0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92923 -0.00001 -0.00003 -0.00002 -0.00005 2.92918 R19 2.05536 -0.00000 -0.00001 0.00000 -0.00001 2.05535 R20 2.06439 -0.00000 -0.00000 0.00000 -0.00000 2.06439 R21 2.94857 -0.00001 0.00011 -0.00006 0.00006 2.94863 R22 2.79016 -0.00000 0.00007 -0.00002 0.00005 2.79021 R23 2.64007 -0.00000 0.00002 -0.00000 0.00001 2.64009 R24 2.63677 0.00001 -0.00003 0.00002 -0.00001 2.63676 R25 2.62396 -0.00000 -0.00002 0.00001 -0.00002 2.62395 R26 2.04765 0.00000 -0.00001 0.00000 -0.00001 2.04764 R27 2.64148 0.00001 0.00003 -0.00000 0.00003 2.64150 R28 2.61780 0.00000 -0.00002 0.00001 -0.00001 2.61779 R29 2.06104 -0.00000 -0.00001 0.00000 -0.00001 2.06103 R30 2.58850 -0.00001 -0.00002 -0.00000 -0.00003 2.58847 R31 2.60978 0.00000 0.00003 -0.00001 0.00002 2.60980 R32 2.04983 0.00000 -0.00002 0.00001 -0.00001 2.04982 R33 2.65693 -0.00000 -0.00003 0.00001 -0.00002 2.65692 R34 2.04533 0.00000 -0.00002 0.00000 -0.00001 2.04532 R35 2.77626 0.00000 0.00004 -0.00001 0.00003 2.77629 R36 2.64930 0.00000 0.00001 -0.00000 0.00001 2.64931 R37 2.65107 -0.00000 0.00002 -0.00001 0.00002 2.65109 R38 2.62067 0.00000 -0.00002 0.00001 -0.00001 2.62066 R39 2.05018 -0.00000 -0.00000 -0.00000 -0.00001 2.05018 R40 2.64902 -0.00000 0.00001 -0.00001 0.00001 2.64902 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R42 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R43 2.70196 -0.00000 -0.00002 0.00000 -0.00002 2.70194 R44 2.61852 0.00000 -0.00002 0.00001 -0.00001 2.61850 R45 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04964 -0.00000 -0.00001 0.00000 -0.00001 2.04963 A1 1.55085 0.00000 -0.00001 0.00000 -0.00001 1.55084 A2 1.90274 0.00000 0.00004 -0.00002 0.00001 1.90276 A3 1.78722 0.00000 -0.00002 0.00003 0.00000 1.78722 A4 1.78472 0.00001 -0.00003 0.00002 -0.00001 1.78471 A5 1.91694 -0.00000 0.00000 0.00001 0.00001 1.91695 A6 2.11047 0.00000 -0.00002 0.00001 -0.00001 2.11045 A7 2.24795 0.00000 0.00006 -0.00001 0.00004 2.24800 A8 1.95519 0.00000 0.00003 0.00001 0.00004 1.95523 A9 2.01096 -0.00001 0.00004 -0.00003 0.00001 2.01097 A10 2.15095 0.00000 0.00000 0.00001 0.00001 2.15097 A11 2.12123 0.00000 -0.00004 0.00002 -0.00002 2.12121 A12 1.92481 -0.00000 0.00001 -0.00002 -0.00000 1.92481 A13 2.21980 0.00000 -0.00003 0.00003 0.00000 2.21980 A14 2.13857 -0.00000 0.00001 -0.00001 0.00000 2.13857 A15 1.92943 -0.00000 0.00001 -0.00002 -0.00001 1.92942 A16 1.88104 -0.00000 0.00002 -0.00002 -0.00000 1.88104 A17 1.91700 0.00000 -0.00001 0.00002 0.00001 1.91701 A18 1.92888 0.00000 -0.00000 0.00001 0.00001 1.92889 A19 1.89003 -0.00000 -0.00005 0.00002 -0.00004 1.89000 A20 1.91766 -0.00000 0.00004 -0.00002 0.00002 1.91768 A21 1.82808 -0.00001 -0.00005 -0.00002 -0.00007 1.82801 A22 1.95596 0.00000 -0.00008 0.00006 -0.00002 1.95595 A23 1.95945 0.00000 0.00012 -0.00006 0.00006 1.95951 A24 1.90600 0.00001 0.00005 0.00000 0.00006 1.90605 A25 1.93860 0.00001 0.00010 -0.00000 0.00010 1.93870 A26 1.87604 -0.00001 -0.00013 0.00001 -0.00012 1.87592 A27 2.08495 0.00001 -0.00009 0.00007 -0.00002 2.08493 A28 2.12771 0.00000 0.00007 -0.00004 0.00003 2.12774 A29 2.06582 -0.00001 0.00002 -0.00003 -0.00001 2.06581 A30 2.07215 0.00001 -0.00002 0.00003 0.00000 2.07215 A31 2.13380 -0.00000 -0.00006 0.00002 -0.00004 2.13376 A32 2.07559 -0.00001 0.00008 -0.00005 0.00003 2.07562 A33 2.06532 -0.00000 0.00002 -0.00001 0.00002 2.06534 A34 2.09048 0.00001 -0.00004 0.00002 -0.00002 2.09047 A35 2.12659 -0.00001 0.00002 -0.00002 0.00000 2.12659 A36 2.07753 0.00000 -0.00002 0.00001 -0.00001 2.07752 A37 2.06191 -0.00001 0.00000 -0.00002 -0.00001 2.06190 A38 2.14292 0.00000 0.00002 0.00001 0.00002 2.14295 A39 2.07635 -0.00000 0.00003 -0.00002 0.00001 2.07636 A40 2.04809 -0.00000 0.00005 -0.00004 0.00001 2.04809 A41 2.08976 -0.00000 -0.00004 0.00001 -0.00003 2.08973 A42 2.14424 0.00000 -0.00001 0.00002 0.00001 2.14425 A43 2.22099 0.00001 -0.00002 -0.00000 -0.00003 2.22096 A44 2.04758 -0.00000 -0.00004 0.00001 -0.00003 2.04755 A45 2.01458 -0.00000 0.00006 -0.00000 0.00006 2.01464 A46 1.96839 -0.00000 -0.00001 -0.00001 -0.00002 1.96837 A47 2.19502 0.00000 -0.00003 -0.00000 -0.00003 2.19499 A48 2.11828 0.00000 0.00003 0.00001 0.00005 2.11833 A49 1.95176 0.00001 -0.00000 0.00002 0.00001 1.95178 A50 2.10177 -0.00000 -0.00004 -0.00001 -0.00005 2.10172 A51 2.22954 -0.00000 0.00004 -0.00001 0.00003 2.22958 A52 1.99849 -0.00001 0.00000 -0.00002 -0.00002 1.99847 A53 2.09944 0.00000 -0.00002 0.00000 -0.00001 2.09943 A54 2.18517 0.00000 0.00002 0.00002 0.00004 2.18521 A55 2.12078 0.00000 0.00006 0.00000 0.00006 2.12084 A56 2.07900 -0.00000 -0.00002 -0.00000 -0.00003 2.07898 A57 2.08340 -0.00000 -0.00004 0.00000 -0.00004 2.08336 A58 2.10357 -0.00000 0.00002 -0.00000 0.00002 2.10359 A59 2.10816 0.00000 0.00003 0.00001 0.00004 2.10820 A60 2.07140 -0.00000 -0.00005 -0.00001 -0.00006 2.07134 A61 2.08759 -0.00000 0.00001 -0.00000 0.00001 2.08760 A62 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10135 A63 2.09424 0.00000 -0.00001 0.00000 -0.00001 2.09423 A64 2.10046 0.00000 -0.00003 0.00000 -0.00002 2.10044 A65 2.09073 -0.00000 0.00001 -0.00000 0.00001 2.09074 A66 2.09199 0.00000 0.00002 -0.00000 0.00001 2.09200 A67 2.08671 -0.00000 0.00001 -0.00000 0.00001 2.08672 A68 2.09371 0.00000 -0.00001 0.00001 -0.00000 2.09371 A69 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A70 2.10464 0.00000 0.00002 0.00000 0.00002 2.10466 A71 2.07940 -0.00000 -0.00003 0.00000 -0.00002 2.07938 A72 2.09914 -0.00000 0.00001 -0.00001 0.00000 2.09914 A73 3.14181 -0.00000 -0.00000 0.00000 -0.00000 3.14181 A74 3.14146 0.00000 -0.00023 0.00011 -0.00012 3.14134 D1 -0.00825 -0.00000 0.00001 -0.00008 -0.00007 -0.00832 D2 3.07498 -0.00000 -0.00008 0.00001 -0.00007 3.07491 D3 0.00127 0.00000 -0.00001 0.00010 0.00009 0.00136 D4 3.12804 0.00000 0.00019 0.00003 0.00023 3.12827 D5 -2.88460 0.00001 -0.00089 0.00034 -0.00055 -2.88515 D6 -0.82030 0.00001 -0.00090 0.00037 -0.00053 -0.82083 D7 1.29317 -0.00000 -0.00105 0.00039 -0.00066 1.29252 D8 0.00334 0.00000 -0.00003 -0.00004 -0.00006 0.00328 D9 3.13565 -0.00000 0.00004 -0.00005 -0.00000 3.13565 D10 -0.01075 -0.00000 0.00001 0.00008 0.00009 -0.01066 D11 3.13050 -0.00000 -0.00003 -0.00000 -0.00003 3.13047 D12 -0.01173 0.00000 -0.00003 0.00008 0.00005 -0.01169 D13 -3.03052 0.00000 -0.00036 0.00009 -0.00026 -3.03078 D14 0.00518 -0.00000 0.00004 -0.00003 0.00001 0.00519 D15 -3.12730 -0.00000 -0.00003 -0.00002 -0.00005 -3.12735 D16 0.01491 -0.00000 0.00002 -0.00011 -0.00009 0.01482 D17 -3.12636 -0.00000 0.00005 -0.00002 0.00002 -3.12634 D18 3.02125 0.00000 0.00037 -0.00012 0.00025 3.02150 D19 -0.12002 0.00000 0.00040 -0.00004 0.00036 -0.11966 D20 1.75507 0.00000 0.00012 0.00001 0.00014 1.75520 D21 -0.35468 -0.00000 0.00011 0.00002 0.00013 -0.35455 D22 -2.44348 0.00000 0.00006 0.00004 0.00010 -2.44339 D23 -1.23813 0.00000 -0.00026 0.00003 -0.00024 -1.23836 D24 2.93532 -0.00000 -0.00028 0.00004 -0.00024 2.93507 D25 0.84651 -0.00000 -0.00033 0.00006 -0.00028 0.84623 D26 0.01318 0.00000 -0.00001 0.00004 0.00003 0.01320 D27 -3.07296 -0.00000 0.00008 -0.00004 0.00004 -3.07292 D28 -0.01241 0.00000 0.00000 0.00004 0.00004 -0.01237 D29 -3.14091 -0.00000 -0.00011 -0.00002 -0.00013 -3.14104 D30 1.20733 0.00000 -0.00007 0.00006 -0.00001 1.20732 D31 -0.89060 -0.00000 0.00002 -0.00001 0.00002 -0.89058 D32 -2.95667 0.00000 0.00009 -0.00002 0.00007 -2.95660 D33 -2.99482 0.00000 -0.00004 0.00003 -0.00001 -2.99483 D34 1.19044 -0.00000 0.00005 -0.00004 0.00002 1.19046 D35 -0.87564 0.00000 0.00012 -0.00005 0.00007 -0.87557 D36 -0.89351 -0.00000 -0.00003 0.00003 -0.00000 -0.89351 D37 -2.99143 -0.00000 0.00006 -0.00003 0.00003 -2.99141 D38 1.22568 0.00000 0.00013 -0.00005 0.00008 1.22575 D39 -0.08555 0.00000 0.00019 -0.00003 0.00015 -0.08540 D40 -3.12137 0.00000 0.00020 -0.00003 0.00017 -3.12120 D41 1.93193 -0.00000 0.00011 -0.00002 0.00009 1.93202 D42 -1.10389 -0.00000 0.00012 -0.00001 0.00011 -1.10377 D43 -2.24647 0.00000 0.00018 -0.00001 0.00018 -2.24629 D44 1.00090 0.00000 0.00020 0.00000 0.00020 1.00110 D45 0.14661 -0.00000 0.00029 -0.00026 0.00004 0.14665 D46 -3.00418 -0.00000 0.00032 -0.00022 0.00010 -3.00408 D47 -1.89371 0.00000 0.00022 -0.00020 0.00002 -1.89368 D48 1.23869 0.00000 0.00025 -0.00016 0.00009 1.23877 D49 2.30540 -0.00000 0.00018 -0.00021 -0.00003 2.30537 D50 -0.84539 -0.00000 0.00021 -0.00017 0.00003 -0.84536 D51 -3.06574 -0.00000 0.00015 -0.00006 0.00009 -3.06565 D52 0.01356 0.00000 0.00007 -0.00001 0.00005 0.01361 D53 -0.02617 -0.00000 0.00014 -0.00007 0.00007 -0.02611 D54 3.05313 0.00000 0.00006 -0.00002 0.00003 3.05316 D55 0.01750 0.00000 -0.00025 0.00017 -0.00008 0.01742 D56 3.10851 0.00000 -0.00025 0.00006 -0.00020 3.10831 D57 -3.01943 0.00000 -0.00023 0.00018 -0.00006 -3.01949 D58 0.07158 0.00000 -0.00023 0.00006 -0.00017 0.07140 D59 3.13635 -0.00000 0.00014 -0.00008 0.00006 3.13641 D60 -0.04810 -0.00000 0.00001 0.00004 0.00004 -0.04806 D61 0.05493 -0.00000 0.00022 -0.00013 0.00009 0.05503 D62 -3.12951 -0.00000 0.00009 -0.00001 0.00008 -3.12944 D63 -3.10525 0.00000 -0.00021 0.00014 -0.00007 -3.10532 D64 0.07867 0.00000 -0.00017 0.00011 -0.00007 0.07861 D65 0.07980 0.00000 -0.00007 0.00002 -0.00005 0.07974 D66 -3.01946 0.00000 -0.00004 -0.00001 -0.00005 -3.01951 D67 -0.03500 -0.00000 -0.00001 -0.00003 -0.00005 -0.03505 D68 3.06219 -0.00000 -0.00005 -0.00000 -0.00005 3.06214 D69 3.04947 -0.00000 0.00017 -0.00013 0.00005 3.04952 D70 -0.04037 -0.00000 0.00017 -0.00001 0.00016 -0.04021 D71 0.06197 -0.00000 0.00027 -0.00014 0.00013 0.06210 D72 3.14054 0.00000 0.00017 -0.00005 0.00012 3.14066 D73 -3.07057 -0.00000 0.00024 -0.00017 0.00007 -3.07050 D74 0.00800 -0.00000 0.00014 -0.00008 0.00006 0.00806 D75 0.00602 -0.00000 0.00001 -0.00010 -0.00009 0.00593 D76 3.13377 -0.00000 0.00013 -0.00004 0.00008 3.13386 D77 -3.11940 -0.00000 -0.00022 -0.00003 -0.00025 -3.11965 D78 0.00835 0.00000 -0.00010 0.00003 -0.00007 0.00828 D79 -2.98629 -0.00001 -0.00224 -0.00017 -0.00241 -2.98870 D80 0.15237 -0.00001 -0.00221 -0.00019 -0.00240 0.14997 D81 0.16989 -0.00001 -0.00237 -0.00023 -0.00260 0.16729 D82 -2.97464 -0.00001 -0.00234 -0.00025 -0.00259 -2.97722 D83 -3.14025 -0.00000 -0.00003 -0.00002 -0.00005 -3.14030 D84 0.01372 -0.00000 -0.00020 -0.00004 -0.00023 0.01349 D85 0.00428 -0.00000 -0.00006 -0.00000 -0.00006 0.00422 D86 -3.12493 -0.00000 -0.00023 -0.00002 -0.00025 -3.12518 D87 3.14033 0.00000 0.00004 0.00002 0.00006 3.14039 D88 0.00099 0.00000 -0.00001 0.00002 0.00001 0.00100 D89 -0.00414 0.00000 0.00007 0.00000 0.00007 -0.00406 D90 3.13971 0.00000 0.00002 0.00000 0.00002 3.13973 D91 -0.00153 -0.00000 0.00001 -0.00000 0.00001 -0.00153 D92 -3.13903 -0.00000 -0.00004 -0.00001 -0.00004 -3.13907 D93 3.12794 0.00000 0.00017 0.00002 0.00019 3.12812 D94 -0.00956 0.00000 0.00013 0.00001 0.00014 -0.00942 D95 -0.00141 0.00000 0.00004 0.00001 0.00005 -0.00137 D96 -3.14119 0.00000 0.00003 0.00001 0.00004 -3.14116 D97 3.13610 0.00000 0.00008 0.00001 0.00009 3.13619 D98 -0.00368 0.00000 0.00007 0.00001 0.00008 -0.00360 D99 0.00156 -0.00000 -0.00004 -0.00000 -0.00004 0.00152 D100 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D101 3.14134 -0.00000 -0.00002 -0.00001 -0.00003 3.14131 D102 -0.00198 0.00000 0.00001 -0.00000 0.00001 -0.00197 D103 0.00123 -0.00000 -0.00002 -0.00000 -0.00002 0.00122 D104 3.14055 -0.00000 0.00003 0.00000 0.00003 3.14058 D105 -3.13862 -0.00000 -0.00005 -0.00001 -0.00006 -3.13868 D106 0.00069 -0.00000 -0.00000 -0.00000 -0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.008521 0.000006 NO RMS Displacement 0.001389 0.000004 NO Predicted change in Energy=-3.029628D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174186 5.337375 7.759936 2 9 0 -0.063210 7.410565 1.231289 3 9 0 2.950060 10.138734 4.858896 4 8 0 2.658304 5.910066 5.074030 5 1 0 1.709375 5.734828 5.009548 6 7 0 4.860990 6.185301 1.581027 7 7 0 4.827600 8.203073 2.604802 8 7 0 4.671626 7.208264 3.506249 9 7 0 1.850243 7.718539 8.777980 10 7 0 -0.033208 9.144481 16.000116 11 6 0 4.940307 7.537826 1.469942 12 6 0 4.683114 6.017295 2.878720 13 6 0 4.374574 7.498684 4.883801 14 6 0 2.863355 7.302713 5.167490 15 6 0 2.035226 8.089810 4.104775 16 6 0 1.298731 7.386047 3.148683 17 6 0 0.641389 8.099140 2.154992 18 6 0 0.651200 9.496508 2.120716 19 6 0 1.413851 10.186430 3.048809 20 6 0 2.102691 9.479430 3.998489 21 6 0 2.499165 7.834045 6.496082 22 6 0 2.162353 7.109538 7.622553 23 6 0 1.767813 5.494473 9.386655 24 6 0 1.637535 6.842263 9.765162 25 6 0 1.282554 7.313596 11.110614 26 6 0 1.231010 6.437708 12.204069 27 6 0 0.891976 6.904518 13.465155 28 6 0 0.600768 8.263847 13.645366 29 6 0 0.652620 9.149780 12.559112 30 6 0 0.992342 8.672542 11.303380 31 6 0 0.251292 8.749383 14.944008 32 1 0 5.093367 8.047380 0.528335 33 1 0 4.559835 5.082639 3.404827 34 1 0 1.269692 6.303171 3.123112 35 1 0 0.021765 9.997376 1.384198 36 1 0 2.499362 8.911854 6.618297 37 1 0 1.625224 4.616390 10.003170 38 1 0 1.465836 5.385325 12.084211 39 1 0 0.855003 6.225353 14.310279 40 1 0 0.425873 10.200667 12.705669 41 1 0 1.035033 9.347198 10.455196 42 1 0 4.668374 8.527922 5.076984 43 1 0 4.935806 6.823925 5.534274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206059 0.000000 3 F 5.663132 5.448141 0.000000 4 O 2.788627 4.942144 4.244177 0.000000 5 H 2.817562 4.497265 4.577815 0.967126 0.000000 6 N 6.790936 5.086387 5.479572 4.138677 4.678714 7 N 6.467475 5.141462 3.514666 4.007594 4.647403 8 N 5.275537 5.256904 3.658018 2.862992 3.633986 9 N 2.609845 7.791578 4.735626 4.200331 4.260989 10 N 9.341692 14.870293 11.576494 11.708333 11.638511 11 C 7.215084 5.010822 4.712835 4.565806 5.120404 12 C 5.530215 5.213715 4.889870 2.988434 3.669242 13 C 4.217240 5.748263 2.999954 2.346375 3.198482 14 C 3.325399 4.906128 2.854078 1.410761 1.953172 15 C 4.577708 3.622393 2.367216 2.465556 2.543764 16 C 5.121243 2.351996 3.637170 2.780992 2.521502 17 C 6.433677 1.350490 4.098903 4.169025 3.857337 18 C 7.170682 2.377524 3.632471 5.060939 4.859560 19 C 6.803393 3.631875 2.374580 4.892594 4.873252 20 C 5.595553 4.077834 1.375869 3.769066 3.898587 21 C 2.817144 5.870532 2.862739 2.397760 2.690774 22 C 1.777519 6.774363 4.175441 2.860013 2.987108 23 C 1.684052 8.575199 6.592986 4.423169 4.384091 24 C 2.563906 8.720234 6.054823 4.890571 4.883384 25 C 3.990927 9.971035 7.060167 6.348459 6.316462 26 C 4.674466 11.091589 8.402636 7.290613 7.244585 27 C 6.053885 12.281529 9.421442 8.632488 8.575174 28 C 6.758562 12.461070 9.286357 9.123681 9.066549 29 C 6.315195 11.482894 8.096270 8.399106 8.353116 30 C 5.007603 10.205576 6.893022 7.015091 6.982594 31 C 8.182310 13.781509 10.532005 10.548550 10.483656 32 H 8.256016 5.243087 5.265101 5.582202 6.072937 33 H 4.972241 5.613916 5.501799 2.662084 3.335507 34 H 4.821930 2.565529 4.533004 2.426697 2.018657 35 H 8.185265 2.592719 4.546254 6.105104 5.844698 36 H 3.766428 6.151463 2.191770 3.379461 3.647691 37 H 2.419355 9.359707 7.662573 5.199738 5.118032 38 H 4.382169 11.145649 8.775135 7.130215 7.087476 39 H 6.740604 13.164643 10.441861 9.415923 9.352763 40 H 7.153215 11.818852 8.243009 9.035205 8.990071 41 H 4.963947 9.488791 5.967616 6.588311 6.569554 42 H 4.857859 6.198850 2.365349 3.300539 4.069594 43 H 3.845770 6.621933 3.922663 2.496794 3.445480 6 7 8 9 10 6 N 0.000000 7 N 2.262882 0.000000 8 N 2.188331 1.351510 0.000000 9 N 7.950569 6.870774 6.000977 0.000000 10 N 15.511933 14.281041 13.490038 7.598681 0.000000 11 C 1.359395 1.320290 2.080228 7.936534 15.441605 12 C 1.320558 2.207607 1.346228 6.761704 14.289647 13 C 3.587463 2.428009 1.438831 4.645988 12.071026 14 C 4.254630 3.352055 2.457334 3.772922 11.363449 15 C 4.240448 3.171765 2.843583 4.691578 12.119814 16 C 4.072963 3.662820 3.396451 5.666012 13.039382 17 C 4.668752 4.211590 4.343082 6.743155 13.900909 18 C 5.383093 4.398821 4.829036 6.994143 13.900723 19 C 5.481440 3.972975 4.437547 6.253345 13.073485 20 C 4.929871 3.316109 3.464091 5.099803 12.194807 21 C 5.696871 4.549708 3.748372 2.375184 9.922541 22 C 6.681085 5.785947 4.821842 1.342872 8.896350 23 C 8.424537 7.917849 6.778524 2.307325 7.765572 24 C 8.820563 7.956071 6.965174 1.337024 6.853193 25 C 10.241644 9.257826 8.326060 2.434632 5.384293 26 C 11.228958 10.401821 9.385290 3.709726 4.830615 27 C 12.550014 11.624227 10.656352 4.852888 3.507054 28 C 12.962181 11.822176 10.976695 5.054701 2.592738 29 C 12.125052 10.835820 10.093375 4.216600 3.508689 30 C 10.755322 9.518133 8.745084 2.832625 4.830509 31 C 14.366388 13.171827 12.358670 6.452843 1.162931 32 H 2.151627 2.099188 3.122491 8.870323 16.335894 33 H 2.152396 3.232467 2.130978 6.569674 14.008423 34 H 3.910159 4.066568 3.541065 5.858143 13.250956 35 H 6.163502 5.273087 5.822667 7.950122 14.640885 36 H 6.195601 4.693740 4.160023 2.551389 9.720420 37 H 9.157738 8.823568 7.629440 3.342911 7.695283 38 H 11.067245 10.445111 9.337110 4.064827 5.631404 39 H 13.344789 12.518430 11.500426 5.816051 3.487948 40 H 12.631354 11.197906 10.564574 4.859685 3.489938 41 H 10.167912 8.793251 8.129435 2.475915 5.650520 42 H 4.212682 2.498511 2.051515 4.721688 11.907974 43 H 4.005197 3.239686 2.080960 4.565376 11.815665 11 12 13 14 15 11 C 0.000000 12 C 2.088736 0.000000 13 C 3.460638 2.511983 0.000000 14 C 4.247455 3.194103 1.550054 0.000000 15 C 3.960622 3.579083 2.535519 1.560347 0.000000 16 C 4.012765 3.660657 3.533289 2.555499 1.397075 17 C 4.389198 4.603629 4.663004 3.827084 2.396773 18 C 4.759872 5.379203 5.048708 4.357660 2.798360 19 C 4.684423 5.300820 4.399665 3.860790 2.428371 20 C 4.267955 4.460812 3.141430 2.585202 1.395311 21 C 5.595445 4.599513 2.495812 1.476517 2.449286 22 C 6.764250 5.481896 3.542050 2.560479 3.654019 23 C 8.770083 7.150212 5.575640 4.719247 5.891141 24 C 8.955600 7.574906 5.634710 4.780505 5.809863 25 C 10.313680 9.000460 6.954714 6.149777 7.088780 26 C 11.410111 9.952683 8.037039 7.275041 8.305105 27 C 12.675773 11.279739 9.280149 8.537924 9.504139 28 C 12.946029 11.731718 9.570377 8.827086 9.649396 29 C 11.998015 10.943826 8.688467 7.933163 8.631973 30 C 10.656946 9.573245 7.350403 6.559440 7.297061 31 C 14.318002 13.140644 10.944106 10.222329 11.004837 32 H 1.081525 3.132709 4.448350 5.200889 4.705842 33 H 3.149045 1.079615 2.838831 3.303598 3.988315 34 H 4.210790 3.434079 3.764249 2.778188 2.177563 35 H 5.499890 6.308947 6.118629 5.445103 3.885148 36 H 5.861034 5.208807 2.919237 2.196967 2.684953 37 H 9.609399 7.878516 6.486485 5.668606 6.857391 38 H 11.374001 9.771966 8.048164 7.312350 8.444515 39 H 13.538336 12.057291 10.142349 9.422567 10.441333 40 H 12.398081 11.497549 9.169219 8.435852 9.001173 41 H 9.962921 9.044321 6.753516 5.956720 6.550516 42 H 3.750332 3.337039 1.087644 2.183442 2.840880 43 H 4.126557 2.786839 1.092428 2.158431 3.472650 16 17 18 19 20 16 C 0.000000 17 C 1.388532 0.000000 18 C 2.435171 1.397823 0.000000 19 C 2.804527 2.398413 1.385274 0.000000 20 C 2.398078 2.727469 2.373427 1.369760 0.000000 21 C 3.584246 4.729341 5.032155 4.312228 3.017027 22 C 4.564845 5.760804 6.184774 5.562972 4.330564 23 C 6.535318 7.768530 8.370005 7.893544 6.710019 24 C 6.647427 7.777321 8.152020 7.506189 6.358107 25 C 7.962277 9.012842 9.272647 8.559387 7.479691 26 C 9.105161 10.202546 10.553030 9.894702 8.794512 27 C 10.335711 11.375839 11.639274 10.933598 9.885028 28 C 10.556422 11.491626 11.590495 10.800206 9.838478 29 C 9.596061 10.457040 10.444154 9.596874 8.688823 30 C 8.261236 9.173056 9.225867 8.402825 7.432723 31 C 11.919962 12.811476 12.851262 12.037957 11.124973 32 H 4.658631 4.740126 4.936446 4.946429 4.799675 33 H 4.000762 5.100548 6.033955 6.006051 5.071663 34 H 1.083567 2.134836 3.403635 3.886644 3.398352 35 H 3.400454 2.140410 1.090649 2.178204 3.381278 36 H 3.975905 4.902413 4.897526 3.942604 2.709775 37 H 7.400107 8.642417 9.321876 8.912528 7.741662 38 H 9.158301 10.326368 10.809102 10.231901 9.085493 39 H 11.230554 12.300720 12.622498 11.950864 10.884795 40 H 10.000998 10.760095 10.610742 9.707278 8.896453 41 H 7.569728 8.402737 8.344650 7.463403 6.545720 42 H 4.046815 4.993845 5.080882 4.178045 2.941299 43 H 4.385812 5.611394 6.095321 5.467006 4.175750 21 22 23 24 25 21 C 0.000000 22 C 1.381047 0.000000 23 C 3.789972 2.424078 0.000000 24 C 3.523197 2.222080 1.405980 0.000000 25 C 4.800512 3.603089 2.552787 1.469152 0.000000 26 C 6.011580 4.723245 3.019217 2.505433 1.401956 27 C 7.212147 5.982633 4.403349 3.774876 2.421521 28 C 7.409515 6.328132 5.212298 4.260490 2.791555 29 C 6.473115 5.550811 4.966831 3.755110 2.422093 30 C 5.107221 4.166580 3.791479 2.476350 1.402895 31 C 8.789666 7.742412 6.616528 5.690274 4.221362 32 H 6.510714 7.732937 9.800330 9.935494 11.271440 33 H 4.623035 5.257894 6.614171 7.217338 8.665846 34 H 3.902833 4.657472 6.335147 6.674036 8.051168 35 H 6.078558 7.199916 9.346878 9.099780 10.168354 36 H 1.084716 2.090562 4.458415 3.863769 4.920972 37 H 4.839085 3.488787 1.082337 2.238596 2.935776 38 H 6.187987 4.833677 2.716599 2.744110 2.167883 39 H 8.145725 6.871436 5.060581 4.653066 3.406601 40 H 6.961208 6.197460 5.913115 4.625320 3.407827 41 H 4.484183 3.781777 4.064756 2.667181 2.150901 42 H 2.683425 3.843420 6.015674 5.831504 7.024461 43 H 2.807604 3.483465 5.161827 5.364638 6.684429 26 27 28 29 30 26 C 0.000000 27 C 1.386793 0.000000 28 C 2.410254 1.401803 0.000000 29 C 2.795697 2.432983 1.402681 0.000000 30 C 2.421298 2.794504 2.409411 1.385652 0.000000 31 C 3.716309 2.449695 1.429807 2.451348 3.716077 32 H 12.402887 13.649877 13.866752 12.871485 11.546030 33 H 9.504943 10.861981 11.430789 10.752158 9.380914 34 H 9.082036 10.366395 10.724250 9.875326 8.521011 35 H 11.454393 12.500903 12.396637 11.224754 10.054222 36 H 6.239468 7.313861 7.307823 6.225781 4.927310 37 H 2.883845 4.214087 5.255383 5.294377 4.306211 38 H 1.084906 2.131730 3.386951 3.880461 3.411699 39 H 2.150023 1.084835 2.159213 3.414648 3.879309 40 H 3.880684 3.414480 2.159836 1.085015 2.149993 41 H 3.400308 3.879047 3.396972 2.147481 1.084619 42 H 8.184119 9.341202 9.488537 8.514413 7.232021 43 H 7.639427 8.902693 9.308907 8.550066 7.228476 31 32 33 34 35 31 C 0.000000 32 H 15.223341 0.000000 33 H 12.851507 4.165160 0.000000 34 H 12.114234 4.939192 3.520526 0.000000 35 H 13.619053 5.500557 6.987966 4.269460 0.000000 36 H 8.625409 6.675613 5.406924 4.531405 5.891743 37 H 6.586441 10.657026 7.236536 7.092731 10.286533 38 H 4.579350 12.400959 9.219335 9.010117 11.740810 39 H 2.671480 14.533599 11.574129 11.195121 13.490960 40 H 2.673362 13.217776 11.392520 10.379206 11.330505 41 H 4.595766 10.802878 8.962053 7.942331 9.150544 42 H 10.812855 4.593663 3.831170 4.507568 6.114485 43 H 10.686213 5.155686 2.776324 4.418742 7.172289 36 37 38 39 40 36 H 0.000000 37 H 5.538276 0.000000 38 H 6.586410 2.224274 0.000000 39 H 8.311907 4.661887 2.456450 0.000000 40 H 6.558697 6.318711 4.965406 4.308370 0.000000 41 H 4.129841 4.788862 4.305313 4.963868 2.482764 42 H 2.688431 6.987715 8.320661 10.251701 8.887842 43 H 3.386859 5.983661 7.550624 9.696881 9.119802 41 42 43 41 H 0.000000 42 H 6.541984 0.000000 43 H 6.767453 1.784444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402120 0.0577860 0.0549323 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1402874347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0955102210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.002108 -0.001139 0.000589 Rot= 1.000000 0.000019 -0.000008 -0.000080 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2839. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2428 2184. 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 3228 1785. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105707 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002018 -0.000003182 0.000021000 2 9 0.000005677 -0.000002643 -0.000000283 3 9 -0.000004320 -0.000012212 -0.000004493 4 8 -0.000014188 -0.000020480 0.000015799 5 1 0.000009308 0.000002160 -0.000015523 6 7 0.000012551 0.000004388 -0.000014045 7 7 0.000006987 -0.000013141 -0.000010174 8 7 0.000008616 -0.000012261 0.000002274 9 7 0.000002010 0.000005358 -0.000013092 10 7 0.000004930 0.000001957 0.000004946 11 6 -0.000009522 0.000018042 -0.000014125 12 6 -0.000014521 0.000005061 0.000021650 13 6 -0.000018697 -0.000003306 0.000008497 14 6 -0.000001443 0.000039523 -0.000002701 15 6 0.000002703 -0.000033228 0.000015546 16 6 0.000012157 0.000019013 0.000007108 17 6 -0.000012889 -0.000001993 -0.000013907 18 6 0.000004398 -0.000000371 0.000006021 19 6 -0.000000502 0.000003703 0.000007287 20 6 0.000012327 0.000020600 -0.000002450 21 6 0.000001742 -0.000017505 -0.000014818 22 6 -0.000002579 0.000005805 0.000000060 23 6 0.000006125 0.000003404 -0.000023898 24 6 -0.000007869 -0.000007315 0.000025110 25 6 0.000001030 0.000006098 -0.000002578 26 6 0.000000083 -0.000005742 -0.000010616 27 6 -0.000002446 0.000005386 0.000010511 28 6 0.000006735 -0.000005676 -0.000003998 29 6 -0.000002450 0.000007671 0.000005693 30 6 0.000006450 -0.000008762 -0.000004332 31 6 -0.000009973 -0.000003769 -0.000004384 32 1 0.000001241 -0.000000722 -0.000002955 33 1 0.000000629 0.000003038 0.000004743 34 1 -0.000006298 -0.000002549 -0.000000258 35 1 -0.000003575 -0.000000298 0.000000188 36 1 0.000002647 0.000003654 0.000002211 37 1 0.000000856 -0.000002428 -0.000001085 38 1 -0.000003732 0.000000268 0.000001646 39 1 -0.000000111 -0.000000748 -0.000002324 40 1 0.000001388 -0.000002111 -0.000000990 41 1 -0.000000829 0.000001268 0.000001235 42 1 0.000005622 0.000000348 -0.000000884 43 1 0.000001749 0.000003696 0.000002384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039523 RMS 0.000009778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025442 RMS 0.000005362 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.44D-08 DEPred=-3.03D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.24D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00381 0.00514 0.00992 0.01177 Eigenvalues --- 0.01312 0.01528 0.01560 0.01742 0.01793 Eigenvalues --- 0.01821 0.01861 0.02017 0.02042 0.02062 Eigenvalues --- 0.02076 0.02123 0.02127 0.02144 0.02165 Eigenvalues --- 0.02166 0.02177 0.02195 0.02200 0.02215 Eigenvalues --- 0.02282 0.02327 0.02375 0.02443 0.02462 Eigenvalues --- 0.02503 0.02549 0.02645 0.03482 0.05473 Eigenvalues --- 0.05527 0.06090 0.06456 0.07243 0.07620 Eigenvalues --- 0.07896 0.08452 0.09378 0.12005 0.12830 Eigenvalues --- 0.15671 0.15782 0.15954 0.15999 0.16001 Eigenvalues --- 0.16003 0.16008 0.16039 0.16084 0.16105 Eigenvalues --- 0.16312 0.16659 0.20385 0.22050 0.22588 Eigenvalues --- 0.22737 0.22997 0.23606 0.23680 0.23846 Eigenvalues --- 0.24011 0.24200 0.24824 0.24986 0.25056 Eigenvalues --- 0.25120 0.25158 0.25688 0.25896 0.26491 Eigenvalues --- 0.27309 0.29000 0.32804 0.33672 0.34378 Eigenvalues --- 0.34684 0.34905 0.35061 0.35265 0.35306 Eigenvalues --- 0.35345 0.35381 0.35399 0.35627 0.35733 Eigenvalues --- 0.35862 0.35970 0.36501 0.37569 0.40310 Eigenvalues --- 0.40905 0.41354 0.41598 0.42070 0.42333 Eigenvalues --- 0.43235 0.44471 0.44693 0.45399 0.45706 Eigenvalues --- 0.46405 0.46541 0.46860 0.47731 0.48576 Eigenvalues --- 0.49223 0.50059 0.51509 0.52255 0.53918 Eigenvalues --- 0.53966 0.54643 0.55841 0.56932 0.57849 Eigenvalues --- 0.60833 0.77309 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.98987414D-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: 2.82367 -1.82367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00264862 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35902 0.00000 0.00010 -0.00000 0.00010 3.35913 R2 3.18240 -0.00002 0.00005 -0.00005 0.00000 3.18240 R3 2.55206 -0.00000 -0.00001 0.00000 -0.00001 2.55205 R4 2.60002 -0.00001 0.00013 -0.00003 0.00010 2.60012 R5 1.82760 -0.00001 -0.00001 -0.00000 -0.00001 1.82759 R6 2.66595 0.00002 0.00003 0.00003 0.00006 2.66602 R7 2.56888 0.00000 -0.00000 0.00000 0.00000 2.56888 R8 2.49549 0.00003 -0.00005 0.00002 -0.00002 2.49547 R9 2.55398 0.00001 -0.00002 0.00001 -0.00001 2.55397 R10 2.49499 -0.00000 0.00001 -0.00000 0.00000 2.49499 R11 2.54400 -0.00001 0.00002 -0.00001 0.00001 2.54401 R12 2.71900 0.00001 -0.00002 0.00001 -0.00001 2.71898 R13 2.53766 -0.00000 -0.00007 0.00001 -0.00006 2.53760 R14 2.52661 0.00001 0.00002 -0.00000 0.00002 2.52663 R15 2.19762 0.00000 0.00001 0.00000 0.00001 2.19763 R16 2.04379 0.00000 -0.00001 0.00000 -0.00001 2.04378 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04017 R18 2.92918 -0.00000 -0.00009 0.00003 -0.00006 2.92911 R19 2.05535 0.00000 -0.00002 0.00001 -0.00001 2.05534 R20 2.06439 -0.00000 -0.00000 -0.00000 -0.00001 2.06438 R21 2.94863 -0.00002 0.00010 -0.00009 0.00001 2.94864 R22 2.79021 -0.00001 0.00009 -0.00002 0.00007 2.79028 R23 2.64009 -0.00001 0.00003 -0.00002 0.00001 2.64010 R24 2.63676 0.00001 -0.00002 0.00001 -0.00001 2.63674 R25 2.62395 0.00000 -0.00003 0.00001 -0.00002 2.62393 R26 2.04764 0.00000 -0.00002 0.00001 -0.00001 2.04764 R27 2.64150 0.00000 0.00005 -0.00001 0.00004 2.64154 R28 2.61779 0.00001 -0.00002 0.00001 -0.00001 2.61778 R29 2.06103 0.00000 -0.00001 0.00000 -0.00001 2.06102 R30 2.58847 -0.00000 -0.00005 0.00000 -0.00005 2.58842 R31 2.60980 0.00000 0.00003 -0.00001 0.00002 2.60982 R32 2.04982 0.00000 -0.00002 0.00001 -0.00001 2.04981 R33 2.65692 0.00000 -0.00003 0.00002 -0.00001 2.65690 R34 2.04532 0.00000 -0.00002 0.00000 -0.00002 2.04530 R35 2.77629 -0.00000 0.00006 -0.00002 0.00005 2.77634 R36 2.64931 -0.00000 0.00002 -0.00000 0.00002 2.64933 R37 2.65109 -0.00000 0.00003 -0.00000 0.00003 2.65112 R38 2.62066 0.00001 -0.00001 0.00001 -0.00001 2.62065 R39 2.05018 -0.00000 -0.00001 -0.00000 -0.00001 2.05016 R40 2.64902 -0.00000 0.00001 -0.00000 0.00001 2.64903 R41 2.05004 -0.00000 -0.00000 -0.00000 -0.00001 2.05003 R42 2.65068 0.00000 0.00000 0.00000 0.00000 2.65069 R43 2.70194 0.00000 -0.00003 0.00001 -0.00003 2.70192 R44 2.61850 0.00000 -0.00002 0.00000 -0.00002 2.61848 R45 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R46 2.04963 0.00000 -0.00001 0.00000 -0.00001 2.04962 A1 1.55084 0.00000 -0.00002 0.00000 -0.00002 1.55082 A2 1.90276 0.00000 0.00002 -0.00001 0.00002 1.90277 A3 1.78722 0.00000 0.00000 -0.00001 -0.00000 1.78722 A4 1.78471 0.00002 -0.00002 0.00002 -0.00001 1.78470 A5 1.91695 -0.00001 0.00002 -0.00002 0.00000 1.91696 A6 2.11045 0.00001 -0.00003 0.00001 -0.00002 2.11044 A7 2.24800 -0.00000 0.00008 -0.00002 0.00005 2.24805 A8 1.95523 0.00000 0.00007 -0.00000 0.00006 1.95529 A9 2.01097 -0.00001 0.00001 -0.00001 0.00000 2.01098 A10 2.15097 0.00000 0.00002 -0.00001 0.00001 2.15098 A11 2.12121 0.00001 -0.00003 0.00002 -0.00002 2.12119 A12 1.92481 0.00000 -0.00001 0.00001 0.00001 1.92482 A13 2.21980 0.00001 0.00000 0.00001 0.00001 2.21981 A14 2.13857 -0.00001 0.00000 -0.00002 -0.00002 2.13856 A15 1.92942 -0.00000 -0.00001 -0.00001 -0.00003 1.92940 A16 1.88104 -0.00000 -0.00000 -0.00001 -0.00001 1.88103 A17 1.91701 0.00000 0.00003 0.00001 0.00004 1.91705 A18 1.92889 0.00000 0.00002 0.00001 0.00002 1.92891 A19 1.89000 0.00000 -0.00006 0.00002 -0.00004 1.88996 A20 1.91768 -0.00000 0.00004 -0.00002 0.00002 1.91769 A21 1.82801 0.00000 -0.00013 0.00005 -0.00008 1.82793 A22 1.95595 -0.00000 -0.00003 -0.00002 -0.00005 1.95590 A23 1.95951 0.00000 0.00010 -0.00001 0.00009 1.95960 A24 1.90605 0.00000 0.00010 -0.00005 0.00005 1.90610 A25 1.93870 0.00000 0.00019 -0.00009 0.00010 1.93880 A26 1.87592 -0.00000 -0.00022 0.00011 -0.00011 1.87581 A27 2.08493 0.00001 -0.00004 0.00003 -0.00001 2.08492 A28 2.12774 -0.00001 0.00005 -0.00003 0.00002 2.12777 A29 2.06581 -0.00000 -0.00002 -0.00000 -0.00002 2.06579 A30 2.07215 0.00001 0.00001 0.00001 0.00001 2.07217 A31 2.13376 0.00000 -0.00007 0.00001 -0.00006 2.13370 A32 2.07562 -0.00001 0.00006 -0.00001 0.00005 2.07567 A33 2.06534 -0.00000 0.00003 -0.00001 0.00001 2.06535 A34 2.09047 0.00001 -0.00003 0.00003 -0.00000 2.09046 A35 2.12659 -0.00001 0.00000 -0.00001 -0.00001 2.12658 A36 2.07752 0.00000 -0.00002 0.00001 -0.00001 2.07750 A37 2.06190 -0.00000 -0.00002 -0.00000 -0.00003 2.06187 A38 2.14295 0.00000 0.00004 -0.00001 0.00004 2.14299 A39 2.07636 -0.00000 0.00002 -0.00001 0.00001 2.07637 A40 2.04809 -0.00001 0.00001 -0.00002 -0.00001 2.04808 A41 2.08973 0.00001 -0.00005 0.00003 -0.00002 2.08972 A42 2.14425 0.00000 0.00003 -0.00000 0.00002 2.14428 A43 2.22096 0.00002 -0.00005 0.00006 0.00001 2.22097 A44 2.04755 -0.00001 -0.00005 -0.00001 -0.00006 2.04749 A45 2.01464 -0.00001 0.00010 -0.00005 0.00005 2.01469 A46 1.96837 -0.00000 -0.00003 -0.00000 -0.00003 1.96834 A47 2.19499 0.00001 -0.00006 0.00004 -0.00002 2.19497 A48 2.11833 -0.00001 0.00009 -0.00004 0.00005 2.11838 A49 1.95178 0.00001 0.00003 0.00002 0.00004 1.95182 A50 2.10172 -0.00001 -0.00008 -0.00001 -0.00009 2.10163 A51 2.22958 -0.00000 0.00006 -0.00000 0.00006 2.22964 A52 1.99847 -0.00001 -0.00004 -0.00001 -0.00005 1.99842 A53 2.09943 -0.00000 -0.00003 -0.00000 -0.00003 2.09940 A54 2.18521 0.00001 0.00006 0.00001 0.00008 2.18528 A55 2.12084 -0.00000 0.00011 -0.00001 0.00010 2.12094 A56 2.07898 -0.00000 -0.00005 0.00001 -0.00004 2.07894 A57 2.08336 0.00000 -0.00007 0.00001 -0.00006 2.08330 A58 2.10359 -0.00000 0.00003 -0.00001 0.00003 2.10361 A59 2.10820 0.00000 0.00008 0.00001 0.00009 2.10829 A60 2.07134 -0.00000 -0.00011 -0.00000 -0.00011 2.07123 A61 2.08760 -0.00000 0.00002 -0.00000 0.00002 2.08762 A62 2.10135 -0.00000 -0.00000 -0.00001 -0.00001 2.10134 A63 2.09423 0.00000 -0.00002 0.00001 -0.00001 2.09422 A64 2.10044 0.00000 -0.00004 0.00001 -0.00003 2.10041 A65 2.09074 -0.00000 0.00001 -0.00000 0.00001 2.09075 A66 2.09200 -0.00000 0.00003 -0.00001 0.00002 2.09202 A67 2.08672 -0.00000 0.00002 -0.00001 0.00001 2.08672 A68 2.09371 0.00000 -0.00001 0.00001 0.00000 2.09371 A69 2.10276 0.00000 -0.00001 -0.00000 -0.00001 2.10275 A70 2.10466 0.00000 0.00004 0.00000 0.00004 2.10470 A71 2.07938 0.00000 -0.00004 0.00001 -0.00003 2.07935 A72 2.09914 -0.00000 0.00000 -0.00001 -0.00001 2.09913 A73 3.14181 0.00000 -0.00000 0.00001 0.00001 3.14181 A74 3.14134 0.00001 -0.00022 0.00013 -0.00009 3.14125 D1 -0.00832 0.00000 -0.00012 0.00028 0.00016 -0.00816 D2 3.07491 0.00000 -0.00014 0.00024 0.00010 3.07501 D3 0.00136 -0.00000 0.00016 -0.00029 -0.00013 0.00123 D4 3.12827 0.00000 0.00042 -0.00008 0.00034 3.12861 D5 -2.88515 0.00001 -0.00100 0.00055 -0.00044 -2.88559 D6 -0.82083 0.00001 -0.00097 0.00051 -0.00046 -0.82128 D7 1.29252 0.00001 -0.00120 0.00064 -0.00056 1.29196 D8 0.00328 0.00001 -0.00011 0.00000 -0.00011 0.00317 D9 3.13565 -0.00000 -0.00000 0.00006 0.00006 3.13571 D10 -0.01066 -0.00000 0.00016 -0.00014 0.00002 -0.01064 D11 3.13047 -0.00000 -0.00006 0.00005 -0.00000 3.13046 D12 -0.01169 0.00000 0.00009 -0.00021 -0.00013 -0.01181 D13 -3.03078 0.00000 -0.00048 0.00003 -0.00045 -3.03123 D14 0.00519 -0.00000 0.00002 0.00013 0.00015 0.00534 D15 -3.12735 0.00000 -0.00009 0.00008 -0.00001 -3.12737 D16 0.01482 0.00000 -0.00017 0.00023 0.00007 0.01489 D17 -3.12634 -0.00000 0.00004 0.00005 0.00009 -3.12624 D18 3.02150 0.00000 0.00045 -0.00003 0.00042 3.02191 D19 -0.11966 -0.00000 0.00066 -0.00022 0.00044 -0.11922 D20 1.75520 0.00000 0.00025 -0.00014 0.00011 1.75531 D21 -0.35455 -0.00000 0.00024 -0.00014 0.00010 -0.35445 D22 -2.44339 0.00000 0.00018 -0.00011 0.00006 -2.44332 D23 -1.23836 0.00000 -0.00043 0.00016 -0.00028 -1.23864 D24 2.93507 -0.00000 -0.00044 0.00016 -0.00028 2.93479 D25 0.84623 0.00000 -0.00050 0.00018 -0.00032 0.84591 D26 0.01320 -0.00000 0.00005 -0.00019 -0.00014 0.01306 D27 -3.07292 -0.00000 0.00007 -0.00016 -0.00009 -3.07301 D28 -0.01237 0.00000 0.00007 -0.00003 0.00004 -0.01233 D29 -3.14104 0.00000 -0.00023 0.00003 -0.00020 -3.14123 D30 1.20732 -0.00000 -0.00002 -0.00008 -0.00010 1.20722 D31 -0.89058 -0.00000 0.00003 -0.00005 -0.00002 -0.89060 D32 -2.95660 0.00000 0.00013 -0.00011 0.00002 -2.95658 D33 -2.99483 -0.00000 -0.00002 -0.00009 -0.00011 -2.99494 D34 1.19046 -0.00000 0.00003 -0.00006 -0.00003 1.19043 D35 -0.87557 0.00000 0.00012 -0.00012 0.00001 -0.87556 D36 -0.89351 -0.00000 -0.00000 -0.00010 -0.00010 -0.89361 D37 -2.99141 -0.00000 0.00005 -0.00007 -0.00002 -2.99143 D38 1.22575 0.00000 0.00014 -0.00013 0.00002 1.22577 D39 -0.08540 0.00000 0.00028 -0.00003 0.00025 -0.08515 D40 -3.12120 -0.00000 0.00032 -0.00003 0.00028 -3.12091 D41 1.93202 0.00000 0.00017 -0.00001 0.00015 1.93218 D42 -1.10377 0.00000 0.00021 -0.00002 0.00019 -1.10359 D43 -2.24629 0.00000 0.00032 -0.00009 0.00024 -2.24605 D44 1.00110 -0.00000 0.00036 -0.00009 0.00027 1.00137 D45 0.14665 0.00000 0.00007 0.00023 0.00030 0.14694 D46 -3.00408 0.00000 0.00018 0.00010 0.00029 -3.00380 D47 -1.89368 -0.00000 0.00004 0.00023 0.00027 -1.89341 D48 1.23877 -0.00000 0.00016 0.00011 0.00026 1.23903 D49 2.30537 -0.00000 -0.00006 0.00028 0.00022 2.30559 D50 -0.84536 -0.00000 0.00006 0.00015 0.00021 -0.84515 D51 -3.06565 -0.00000 0.00016 -0.00006 0.00009 -3.06556 D52 0.01361 0.00000 0.00010 0.00001 0.00011 0.01372 D53 -0.02611 -0.00000 0.00012 -0.00006 0.00006 -0.02605 D54 3.05316 0.00000 0.00006 0.00001 0.00007 3.05324 D55 0.01742 0.00000 -0.00014 -0.00003 -0.00017 0.01725 D56 3.10831 0.00001 -0.00036 0.00018 -0.00018 3.10814 D57 -3.01949 0.00000 -0.00010 -0.00004 -0.00014 -3.01963 D58 0.07140 0.00000 -0.00032 0.00017 -0.00014 0.07126 D59 3.13641 -0.00000 0.00011 -0.00003 0.00008 3.13648 D60 -0.04806 -0.00000 0.00008 -0.00005 0.00003 -0.04803 D61 0.05503 -0.00000 0.00017 -0.00010 0.00007 0.05509 D62 -3.12944 -0.00000 0.00014 -0.00012 0.00002 -3.12942 D63 -3.10532 0.00000 -0.00013 0.00004 -0.00008 -3.10541 D64 0.07861 0.00000 -0.00012 0.00003 -0.00010 0.07851 D65 0.07974 0.00000 -0.00010 0.00007 -0.00003 0.07971 D66 -3.01951 0.00000 -0.00009 0.00005 -0.00004 -3.01956 D67 -0.03505 -0.00000 -0.00009 0.00004 -0.00005 -0.03509 D68 3.06214 -0.00000 -0.00010 0.00006 -0.00004 3.06210 D69 3.04952 0.00000 0.00008 0.00005 0.00013 3.04965 D70 -0.04021 -0.00000 0.00030 -0.00016 0.00014 -0.04007 D71 0.06210 0.00000 0.00024 -0.00010 0.00014 0.06225 D72 3.14066 0.00000 0.00022 -0.00014 0.00008 3.14074 D73 -3.07050 0.00000 0.00013 0.00003 0.00015 -3.07035 D74 0.00806 0.00000 0.00011 -0.00002 0.00009 0.00815 D75 0.00593 0.00000 -0.00017 0.00025 0.00008 0.00601 D76 3.13386 0.00000 0.00015 0.00018 0.00034 3.13419 D77 -3.11965 -0.00000 -0.00045 0.00002 -0.00043 -3.12009 D78 0.00828 -0.00000 -0.00013 -0.00005 -0.00018 0.00809 D79 -2.98870 -0.00001 -0.00440 -0.00021 -0.00461 -2.99331 D80 0.14997 -0.00001 -0.00438 -0.00020 -0.00458 0.14540 D81 0.16729 -0.00001 -0.00474 -0.00014 -0.00488 0.16241 D82 -2.97722 -0.00001 -0.00471 -0.00013 -0.00484 -2.98206 D83 -3.14030 -0.00000 -0.00009 -0.00001 -0.00010 -3.14040 D84 0.01349 -0.00000 -0.00043 -0.00003 -0.00045 0.01304 D85 0.00422 -0.00000 -0.00012 -0.00002 -0.00014 0.00408 D86 -3.12518 -0.00000 -0.00045 -0.00004 -0.00049 -3.12566 D87 3.14039 0.00000 0.00010 0.00001 0.00012 3.14050 D88 0.00100 0.00000 0.00001 0.00001 0.00002 0.00102 D89 -0.00406 0.00000 0.00013 0.00002 0.00015 -0.00391 D90 3.13973 0.00000 0.00004 0.00002 0.00006 3.13979 D91 -0.00153 0.00000 0.00001 0.00000 0.00001 -0.00151 D92 -3.13907 -0.00000 -0.00007 -0.00000 -0.00008 -3.13915 D93 3.12812 0.00000 0.00034 0.00002 0.00036 3.12848 D94 -0.00942 0.00000 0.00025 0.00001 0.00027 -0.00915 D95 -0.00137 0.00000 0.00008 0.00001 0.00010 -0.00127 D96 -3.14116 -0.00000 0.00007 0.00001 0.00007 -3.14108 D97 3.13619 0.00000 0.00017 0.00002 0.00019 3.13638 D98 -0.00360 0.00000 0.00015 0.00001 0.00017 -0.00343 D99 0.00152 -0.00000 -0.00007 -0.00001 -0.00008 0.00144 D100 3.14143 -0.00000 -0.00000 -0.00001 -0.00001 3.14141 D101 3.14131 0.00000 -0.00006 -0.00000 -0.00006 3.14125 D102 -0.00197 0.00000 0.00001 -0.00000 0.00001 -0.00196 D103 0.00122 -0.00000 -0.00004 -0.00001 -0.00004 0.00117 D104 3.14058 -0.00000 0.00006 -0.00000 0.00005 3.14063 D105 -3.13868 -0.00000 -0.00010 -0.00001 -0.00011 -3.13879 D106 0.00068 -0.00000 -0.00001 -0.00000 -0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.016215 0.000006 NO RMS Displacement 0.002649 0.000004 NO Predicted change in Energy=-4.495006D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176137 5.337347 7.760319 2 9 0 -0.063775 7.408637 1.231609 3 9 0 2.948532 10.138951 4.858486 4 8 0 2.659187 5.910081 5.073960 5 1 0 1.710355 5.734205 5.009896 6 7 0 4.862163 6.186275 1.581132 7 7 0 4.827088 8.204135 2.604688 8 7 0 4.671596 7.209313 3.506191 9 7 0 1.849878 7.718384 8.777909 10 7 0 -0.033094 9.144846 16.000025 11 6 0 4.940659 7.538839 1.469940 12 6 0 4.684034 6.018288 2.878779 13 6 0 4.374432 7.499697 4.883720 14 6 0 2.863362 7.302890 5.167442 15 6 0 2.034697 8.089414 4.104715 16 6 0 1.298422 7.385129 3.148833 17 6 0 0.640678 8.097706 2.155051 18 6 0 0.649896 9.495092 2.120461 19 6 0 1.412324 10.185524 3.048351 20 6 0 2.101472 9.479041 3.998156 21 6 0 2.498736 7.834135 6.495988 22 6 0 2.162571 7.109525 7.622600 23 6 0 1.769359 5.494380 9.386944 24 6 0 1.637852 6.842101 9.765246 25 6 0 1.282632 7.313434 11.110662 26 6 0 1.226417 6.436813 12.203310 27 6 0 0.887361 6.903752 13.464337 28 6 0 0.600811 8.263967 13.645360 29 6 0 0.657226 9.150613 12.559912 30 6 0 0.996910 8.673231 11.304234 31 6 0 0.251420 8.749639 14.943957 32 1 0 5.093609 8.048414 0.528330 33 1 0 4.561193 5.083615 3.404955 34 1 0 1.269885 6.302237 3.123552 35 1 0 0.020201 9.995502 1.383863 36 1 0 2.498036 8.911966 6.617970 37 1 0 1.627872 4.616237 10.003610 38 1 0 1.457255 5.383617 12.082908 39 1 0 0.846709 6.223971 14.308793 40 1 0 0.434068 10.202184 12.707058 41 1 0 1.043147 9.348457 10.456696 42 1 0 4.667664 8.529111 5.076785 43 1 0 4.936020 6.825308 5.534266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206352 0.000000 3 F 5.663270 5.448197 0.000000 4 O 2.788886 4.942049 4.244231 0.000000 5 H 2.817672 4.497412 4.577969 0.967118 0.000000 6 N 6.791007 5.087357 5.479661 4.138749 4.679177 7 N 6.467345 5.141858 3.514554 4.007466 4.647538 8 N 5.275337 5.257108 3.657927 2.862812 3.634009 9 N 2.609841 7.791319 4.735828 4.200497 4.260792 10 N 9.341869 14.870155 11.576365 11.708586 11.638514 11 C 7.215124 5.011797 4.712897 4.565844 5.120826 12 C 5.530159 5.214204 4.889895 2.988399 3.669486 13 C 4.216998 5.748382 2.999915 2.346303 3.198466 14 C 3.325454 4.906129 2.854111 1.410795 1.953207 15 C 4.577916 3.622400 2.367250 2.465545 2.543926 16 C 5.121484 2.351995 3.637213 2.780928 2.521665 17 C 6.433992 1.350487 4.098956 4.168946 3.857524 18 C 7.171070 2.377537 3.632501 5.060899 4.859802 19 C 6.803740 3.631876 2.374594 4.892563 4.873471 20 C 5.595808 4.077824 1.375923 3.769068 3.898767 21 C 2.817189 5.870367 2.862850 2.397894 2.690673 22 C 1.777573 6.774279 4.175582 2.860220 2.987009 23 C 1.684053 8.575211 6.593134 4.423396 4.384010 24 C 2.563936 8.720061 6.055031 4.890803 4.883241 25 C 3.990998 9.970836 7.060345 6.348706 6.316348 26 C 4.674501 11.089962 8.403448 7.290947 7.243828 27 C 6.053957 12.280033 9.422081 8.632797 8.574539 28 C 6.758732 12.460918 9.286362 9.123957 9.066532 29 C 6.315392 11.484110 8.095607 8.399308 8.353661 30 C 5.007797 10.206960 6.892375 7.015304 6.983235 31 C 8.182477 13.781369 10.531920 10.548805 10.483649 32 H 8.256101 5.244285 5.265164 5.582261 6.073418 33 H 4.972129 5.614221 5.501805 2.662001 3.335623 34 H 4.822024 2.565583 4.533016 2.426527 2.018655 35 H 8.185699 2.592702 4.546286 6.105057 5.844946 36 H 3.766494 6.151078 2.191854 3.379534 3.647534 37 H 2.419286 9.359870 7.662690 5.199912 5.117990 38 H 4.382203 11.142932 8.776638 7.130719 7.086216 39 H 6.740622 13.162263 10.442846 9.416249 9.351750 40 H 7.153438 11.821070 8.241760 9.035347 8.990998 41 H 4.964184 9.491597 5.966182 6.588465 6.570815 42 H 4.857614 6.198981 2.365302 3.300501 4.069601 43 H 3.845295 6.622015 3.922629 2.496696 3.445342 6 7 8 9 10 6 N 0.000000 7 N 2.262887 0.000000 8 N 2.188327 1.351502 0.000000 9 N 7.950775 6.870836 6.001021 0.000000 10 N 15.511969 14.280804 13.489859 7.598641 0.000000 11 C 1.359395 1.320291 2.080216 7.936723 15.441530 12 C 1.320545 2.207605 1.346232 6.761841 14.289638 13 C 3.587485 2.427987 1.438825 4.646063 12.070834 14 C 4.254840 3.352040 2.457279 3.772964 11.363411 15 C 4.240869 3.171858 2.843597 4.691542 12.119741 16 C 4.073719 3.663106 3.396604 5.665833 13.039275 17 C 4.669464 4.211832 4.343170 6.743019 13.900856 18 C 5.383525 4.398860 4.828985 6.994159 13.900772 19 C 5.481616 3.972826 4.437375 6.253485 13.073566 20 C 4.930084 3.316040 3.463991 5.099927 12.194791 21 C 5.697109 4.549763 3.748414 2.375200 9.922441 22 C 6.681282 5.785954 4.821824 1.342842 8.896333 23 C 8.424658 7.917795 6.778438 2.307293 7.765796 24 C 8.820772 7.956127 6.965215 1.337034 6.853259 25 C 10.241849 9.257867 8.326097 2.434643 5.384337 26 C 11.229964 10.402971 9.386473 3.710054 4.830617 27 C 12.550873 11.625164 10.657320 4.853110 3.507058 28 C 12.962312 11.822074 10.976626 5.054692 2.592727 29 C 12.124455 10.834669 10.092258 4.216307 3.508697 30 C 10.754713 9.516954 8.743904 2.832244 4.830505 31 C 14.366451 13.171632 12.358522 6.452806 1.162934 32 H 2.151632 2.099177 3.122474 8.870528 16.335808 33 H 2.152388 3.232456 2.130969 6.569770 14.008457 34 H 3.911134 4.066955 3.541304 5.857783 13.250727 35 H 6.163905 5.273099 5.822594 7.950151 14.640993 36 H 6.195824 4.693820 4.160115 2.551486 9.720278 37 H 9.157718 8.823380 7.629203 3.342894 7.695720 38 H 11.069099 10.447380 9.339444 4.065502 5.631323 39 H 13.346110 12.520005 11.502037 5.816381 3.487955 40 H 12.630194 11.195924 10.562664 4.859218 3.489962 41 H 10.166609 8.791002 8.127183 2.475133 5.650509 42 H 4.212637 2.498458 2.051499 4.721812 11.907704 43 H 4.005133 3.239670 2.080978 4.565422 11.815433 11 12 13 14 15 11 C 0.000000 12 C 2.088722 0.000000 13 C 3.460642 2.512014 0.000000 14 C 4.247630 3.194218 1.550020 0.000000 15 C 3.961033 3.579310 2.535542 1.560351 0.000000 16 C 4.013502 3.661086 3.533383 2.555501 1.397078 17 C 4.389937 4.603965 4.663065 3.827083 2.396779 18 C 4.760331 5.379356 5.048700 4.357668 2.798369 19 C 4.684599 5.300820 4.399583 3.860782 2.428360 20 C 4.268166 4.460879 3.141397 2.585216 1.395305 21 C 5.595654 4.599677 2.495895 1.476553 2.449222 22 C 6.764415 5.482007 3.542037 2.560527 3.654046 23 C 8.770171 7.150245 5.575547 4.719295 5.891226 24 C 8.955785 7.575046 5.634767 4.780586 5.809896 25 C 10.313849 9.000601 6.954762 6.149852 7.088797 26 C 11.411191 9.953750 8.038414 7.275514 8.304917 27 C 12.676676 11.280639 9.281261 8.538288 9.503931 28 C 12.946078 11.731796 9.570300 8.827111 9.649373 29 C 11.997212 10.943079 8.687178 7.932826 8.632145 30 C 10.656141 9.572455 7.349002 6.559092 7.297323 31 C 14.317966 13.140657 10.943946 10.222308 11.004779 32 H 1.081522 3.132695 4.448341 5.201074 4.706288 33 H 3.149032 1.079613 2.838852 3.303661 3.988442 34 H 4.211674 3.434669 3.764348 2.778122 2.177526 35 H 5.500319 6.309068 6.118609 5.445108 3.885152 36 H 5.861237 5.208983 2.919416 2.196957 2.684721 37 H 9.609353 7.878393 6.486231 5.668602 6.857509 38 H 11.376035 9.773990 8.050839 7.313303 8.444308 39 H 13.539772 12.058713 10.144175 9.423123 10.440996 40 H 12.396596 11.496185 9.167035 8.435235 9.001451 41 H 9.961280 9.042727 6.750810 5.955983 6.551033 42 H 3.750266 3.337024 1.087637 2.183425 2.840910 43 H 4.126487 2.786824 1.092424 2.158369 3.472644 16 17 18 19 20 16 C 0.000000 17 C 1.388524 0.000000 18 C 2.435175 1.397844 0.000000 19 C 2.804511 2.398417 1.385270 0.000000 20 C 2.398062 2.727460 2.373408 1.369734 0.000000 21 C 3.584105 4.729227 5.032119 4.312253 3.017068 22 C 4.564789 5.760794 6.184872 5.563128 4.330697 23 C 6.535345 7.768623 8.370225 7.893799 6.710205 24 C 6.647332 7.777273 8.152126 7.506399 6.358280 25 C 7.962167 9.012777 9.272739 8.559590 7.479846 26 C 9.104287 10.201430 10.552217 9.894477 8.794625 27 C 10.334908 11.374811 11.638512 10.933361 9.885078 28 C 10.556330 11.491581 11.590572 10.800349 9.838543 29 C 9.596691 10.458013 10.445136 9.597449 8.688923 30 C 8.262003 9.174186 9.227002 8.403524 7.432911 31 C 11.919860 12.811427 12.851324 12.038062 11.124985 32 H 4.659445 4.741018 4.937037 4.946675 4.799924 33 H 4.001029 5.100730 6.034011 6.005998 5.071674 34 H 1.083563 2.134855 3.403660 3.886626 3.398316 35 H 3.400444 2.140409 1.090644 2.178219 3.381264 36 H 3.975577 4.902086 4.897269 3.942449 2.709661 37 H 7.400220 8.642630 9.322215 8.912858 7.741875 38 H 9.156908 10.324506 10.807701 10.231498 9.085743 39 H 11.229294 12.299056 12.621188 11.950371 10.884812 40 H 10.002129 10.761802 10.612380 9.708136 8.896525 41 H 7.571307 8.404979 8.346794 7.464621 6.545980 42 H 4.046911 4.993922 5.080888 4.177976 2.941284 43 H 4.385865 5.611422 6.095299 5.466924 4.175715 21 22 23 24 25 21 C 0.000000 22 C 1.381058 0.000000 23 C 3.789996 2.424091 0.000000 24 C 3.523251 2.222111 1.405973 0.000000 25 C 4.800547 3.603116 2.552854 1.469176 0.000000 26 C 6.012056 4.723540 3.019086 2.505532 1.401964 27 C 7.212491 5.982842 4.403338 3.774958 2.421542 28 C 7.409480 6.328149 5.212506 4.260568 2.791610 29 C 6.472669 5.550600 4.967153 3.755131 2.422124 30 C 5.106740 4.166338 3.791804 2.476354 1.402910 31 C 8.789582 7.742400 6.616740 5.690338 4.221403 32 H 6.510932 7.733121 9.800447 9.935697 11.271623 33 H 4.623157 5.257968 6.614171 7.217445 8.665966 34 H 3.902578 4.657256 6.334997 6.673752 8.050876 35 H 6.078526 7.200032 9.347136 9.099908 10.168473 36 H 1.084711 2.090600 4.458483 3.863884 4.921055 37 H 4.839078 3.488781 1.082326 2.238613 2.935920 38 H 6.188973 4.834312 2.716229 2.744330 2.167937 39 H 8.146271 6.871744 5.060453 4.653150 3.406611 40 H 6.960453 6.197095 5.913509 4.625312 3.407847 41 H 4.483204 3.781274 4.065177 2.667132 2.150894 42 H 2.683538 3.843422 6.015582 5.831589 7.024527 43 H 2.807667 3.483380 5.161612 5.364642 6.684437 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410266 1.401807 0.000000 29 C 2.795685 2.432967 1.402683 0.000000 30 C 2.421276 2.794477 2.409411 1.385643 0.000000 31 C 3.716307 2.449693 1.429793 2.451353 3.716070 32 H 12.403934 13.650753 13.866801 12.870715 11.545279 33 H 9.505941 10.862832 11.430886 10.751496 9.380196 34 H 9.080859 10.365326 10.724015 9.875905 8.521719 35 H 11.453369 12.499950 12.396759 11.226029 10.055652 36 H 6.240145 7.314365 7.307775 6.225127 4.926606 37 H 2.883460 4.213991 5.255771 5.295035 4.306848 38 H 1.084898 2.131652 3.386912 3.880443 3.411717 39 H 2.150009 1.084831 2.159210 3.414633 3.879279 40 H 3.880671 3.414469 2.159838 1.085014 2.149978 41 H 3.400282 3.879015 3.396963 2.147462 1.084614 42 H 8.185795 9.342565 9.488417 8.512759 7.230237 43 H 7.641218 8.904146 9.308792 8.548381 7.226613 31 32 33 34 35 31 C 0.000000 32 H 15.223299 0.000000 33 H 12.851555 4.165150 0.000000 34 H 12.114002 4.940159 3.520928 0.000000 35 H 13.619171 5.501141 6.987993 4.269477 0.000000 36 H 8.625294 6.675810 5.407065 4.531004 5.891485 37 H 6.586856 10.657021 7.236371 7.092668 10.286940 38 H 4.579274 12.402922 9.221242 9.008276 11.739002 39 H 2.671479 14.534989 11.575469 11.193517 13.489306 40 H 2.673381 13.216334 11.391314 10.380355 11.332642 41 H 4.595751 10.801334 8.960613 7.943921 9.153218 42 H 10.812628 4.593577 3.831162 4.507659 6.114482 43 H 10.686010 5.155601 2.776321 4.418788 7.172256 36 37 38 39 40 36 H 0.000000 37 H 5.538323 0.000000 38 H 6.587717 2.222940 0.000000 39 H 8.312698 4.661505 2.456324 0.000000 40 H 6.557562 6.319542 4.965387 4.308364 0.000000 41 H 4.128322 4.789686 4.305346 4.963834 2.482732 42 H 2.688701 6.987454 8.323858 10.253942 8.885019 43 H 3.387081 5.983215 7.554137 9.699298 9.117006 41 42 43 41 H 0.000000 42 H 6.538493 0.000000 43 H 6.763953 1.784446 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401696 0.0577840 0.0549337 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1134073674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0686325918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.004112 -0.002242 0.001180 Rot= 1.000000 0.000037 -0.000015 -0.000155 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2820 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2819 1356. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105713 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020121 0.000016649 0.000013745 2 9 0.000007776 -0.000002777 -0.000002008 3 9 -0.000020665 -0.000029785 -0.000023357 4 8 -0.000004119 -0.000007607 0.000035422 5 1 0.000003551 0.000002404 -0.000014932 6 7 0.000019328 0.000009217 -0.000023441 7 7 0.000034489 -0.000017357 -0.000013004 8 7 0.000009752 -0.000015371 0.000000443 9 7 -0.000000603 0.000009310 -0.000007717 10 7 0.000009967 0.000000473 0.000000261 11 6 -0.000033825 0.000023993 -0.000019319 12 6 -0.000013152 0.000004872 0.000040100 13 6 -0.000029022 -0.000000073 0.000009067 14 6 -0.000031310 0.000027564 0.000000483 15 6 0.000003033 -0.000037365 0.000010061 16 6 0.000018736 0.000017350 0.000014169 17 6 -0.000016650 0.000014769 -0.000012783 18 6 0.000006290 -0.000020271 0.000003994 19 6 -0.000012527 0.000013139 -0.000003132 20 6 0.000040922 0.000032890 0.000030931 21 6 0.000014725 -0.000031330 -0.000025117 22 6 0.000010131 -0.000012948 -0.000004109 23 6 0.000020685 -0.000002331 -0.000030292 24 6 -0.000018920 -0.000002322 0.000032258 25 6 0.000000723 0.000012376 -0.000007671 26 6 0.000000005 -0.000005746 -0.000011568 27 6 -0.000003241 0.000012090 0.000009986 28 6 0.000012650 -0.000011014 -0.000013468 29 6 -0.000002771 0.000006346 0.000012635 30 6 0.000007593 -0.000015210 -0.000008973 31 6 -0.000020354 0.000000691 0.000006897 32 1 0.000002194 -0.000001323 -0.000005503 33 1 0.000003040 0.000000778 0.000005323 34 1 -0.000009303 -0.000003881 -0.000005889 35 1 -0.000005419 0.000003921 -0.000000040 36 1 0.000002440 0.000006643 0.000006328 37 1 0.000002626 -0.000003608 -0.000000472 38 1 -0.000002521 -0.000001951 0.000000028 39 1 -0.000000129 -0.000001746 -0.000001026 40 1 0.000001244 -0.000001397 -0.000000849 41 1 -0.000000965 0.000002627 0.000001136 42 1 0.000007043 0.000004181 0.000001034 43 1 0.000006678 0.000003131 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040922 RMS 0.000015057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042199 RMS 0.000008249 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.66D-08 DEPred=-4.50D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.68D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00337 0.00513 0.00974 0.01109 Eigenvalues --- 0.01299 0.01539 0.01576 0.01770 0.01794 Eigenvalues --- 0.01821 0.01862 0.02017 0.02028 0.02062 Eigenvalues --- 0.02065 0.02123 0.02127 0.02163 0.02165 Eigenvalues --- 0.02166 0.02184 0.02195 0.02200 0.02225 Eigenvalues --- 0.02263 0.02304 0.02388 0.02461 0.02499 Eigenvalues --- 0.02527 0.02553 0.03194 0.03782 0.05488 Eigenvalues --- 0.05538 0.06128 0.06359 0.07190 0.07704 Eigenvalues --- 0.08108 0.08452 0.09433 0.11997 0.12881 Eigenvalues --- 0.15727 0.15789 0.15933 0.15983 0.16000 Eigenvalues --- 0.16003 0.16006 0.16017 0.16070 0.16099 Eigenvalues --- 0.16402 0.16923 0.20593 0.22040 0.22592 Eigenvalues --- 0.22810 0.22980 0.23353 0.23680 0.23802 Eigenvalues --- 0.24013 0.24221 0.24870 0.25002 0.25044 Eigenvalues --- 0.25136 0.25167 0.25677 0.25899 0.26683 Eigenvalues --- 0.27698 0.29206 0.32753 0.33355 0.34341 Eigenvalues --- 0.34481 0.34909 0.34975 0.35257 0.35299 Eigenvalues --- 0.35310 0.35382 0.35410 0.35612 0.35732 Eigenvalues --- 0.35894 0.35942 0.36483 0.37462 0.40375 Eigenvalues --- 0.40970 0.41299 0.41608 0.42326 0.42573 Eigenvalues --- 0.43250 0.44229 0.44568 0.45373 0.45782 Eigenvalues --- 0.46418 0.46571 0.46799 0.47712 0.48688 Eigenvalues --- 0.49335 0.50514 0.51497 0.52257 0.53878 Eigenvalues --- 0.54106 0.54637 0.55976 0.56985 0.59396 Eigenvalues --- 0.61974 0.77517 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.21263393D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 2.47722 -1.47722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00408632 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35913 -0.00002 0.00015 -0.00004 0.00011 3.35923 R2 3.18240 -0.00002 0.00000 -0.00004 -0.00004 3.18236 R3 2.55205 -0.00000 -0.00001 0.00001 -0.00000 2.55205 R4 2.60012 -0.00004 0.00015 -0.00004 0.00011 2.60023 R5 1.82759 -0.00000 -0.00002 -0.00001 -0.00003 1.82756 R6 2.66602 0.00000 0.00010 0.00002 0.00011 2.66613 R7 2.56888 0.00000 0.00000 0.00001 0.00001 2.56889 R8 2.49547 0.00004 -0.00004 0.00002 -0.00001 2.49545 R9 2.55397 0.00002 -0.00002 0.00001 -0.00001 2.55396 R10 2.49499 -0.00000 0.00000 -0.00001 -0.00000 2.49499 R11 2.54401 -0.00002 0.00001 -0.00001 -0.00000 2.54401 R12 2.71898 0.00002 -0.00002 0.00002 0.00000 2.71899 R13 2.53760 0.00000 -0.00008 0.00002 -0.00006 2.53754 R14 2.52663 0.00001 0.00003 0.00000 0.00003 2.52666 R15 2.19763 -0.00000 0.00001 0.00000 0.00001 2.19764 R16 2.04378 0.00000 -0.00001 0.00000 -0.00000 2.04378 R17 2.04017 0.00000 -0.00001 -0.00000 -0.00001 2.04016 R18 2.92911 0.00001 -0.00009 0.00007 -0.00002 2.92909 R19 2.05534 0.00001 -0.00002 0.00001 -0.00001 2.05532 R20 2.06438 0.00000 -0.00001 -0.00000 -0.00001 2.06437 R21 2.94864 -0.00002 0.00001 -0.00005 -0.00004 2.94859 R22 2.79028 -0.00003 0.00010 -0.00005 0.00005 2.79033 R23 2.64010 -0.00001 0.00001 -0.00002 -0.00001 2.64009 R24 2.63674 0.00001 -0.00002 0.00002 0.00000 2.63675 R25 2.62393 0.00001 -0.00002 0.00001 -0.00001 2.62392 R26 2.04764 0.00000 -0.00001 0.00000 -0.00001 2.04763 R27 2.64154 -0.00001 0.00006 -0.00002 0.00004 2.64158 R28 2.61778 0.00001 -0.00001 0.00002 0.00000 2.61778 R29 2.06102 0.00000 -0.00001 0.00000 -0.00001 2.06101 R30 2.58842 0.00001 -0.00007 0.00001 -0.00006 2.58836 R31 2.60982 -0.00001 0.00003 -0.00003 -0.00000 2.60982 R32 2.04981 0.00001 -0.00001 0.00000 -0.00001 2.04980 R33 2.65690 0.00001 -0.00002 0.00003 0.00001 2.65691 R34 2.04530 0.00000 -0.00003 0.00000 -0.00003 2.04528 R35 2.77634 -0.00001 0.00007 -0.00001 0.00006 2.77640 R36 2.64933 -0.00000 0.00002 0.00000 0.00002 2.64935 R37 2.65112 -0.00001 0.00004 -0.00001 0.00003 2.65115 R38 2.62065 0.00001 -0.00001 0.00001 -0.00000 2.62065 R39 2.05016 0.00000 -0.00002 -0.00000 -0.00002 2.05014 R40 2.64903 -0.00001 0.00001 -0.00001 0.00000 2.64904 R41 2.05003 0.00000 -0.00001 -0.00000 -0.00001 2.05002 R42 2.65069 -0.00000 0.00001 -0.00000 0.00000 2.65069 R43 2.70192 0.00001 -0.00004 0.00001 -0.00003 2.70188 R44 2.61848 0.00001 -0.00003 0.00001 -0.00002 2.61847 R45 2.05038 -0.00000 -0.00000 -0.00000 -0.00001 2.05037 R46 2.04962 0.00000 -0.00001 0.00000 -0.00001 2.04961 A1 1.55082 0.00000 -0.00003 -0.00001 -0.00004 1.55078 A2 1.90277 -0.00000 0.00002 -0.00002 0.00000 1.90278 A3 1.78722 0.00001 -0.00001 0.00000 -0.00000 1.78721 A4 1.78470 0.00002 -0.00001 0.00002 0.00000 1.78471 A5 1.91696 -0.00001 0.00000 -0.00001 -0.00000 1.91695 A6 2.11044 0.00002 -0.00002 0.00002 -0.00000 2.11043 A7 2.24805 -0.00001 0.00008 -0.00002 0.00006 2.24811 A8 1.95529 -0.00000 0.00009 -0.00002 0.00007 1.95536 A9 2.01098 -0.00002 0.00001 -0.00001 -0.00000 2.01097 A10 2.15098 0.00000 0.00002 -0.00001 0.00001 2.15099 A11 2.12119 0.00001 -0.00002 0.00002 -0.00001 2.12119 A12 1.92482 -0.00000 0.00001 0.00000 0.00001 1.92483 A13 2.21981 0.00001 0.00002 0.00001 0.00003 2.21984 A14 2.13856 -0.00000 -0.00003 -0.00001 -0.00004 2.13852 A15 1.92940 0.00001 -0.00004 0.00005 0.00001 1.92941 A16 1.88103 -0.00000 -0.00001 -0.00001 -0.00002 1.88101 A17 1.91705 -0.00001 0.00005 -0.00002 0.00003 1.91708 A18 1.92891 0.00000 0.00003 -0.00000 0.00003 1.92894 A19 1.88996 0.00000 -0.00006 0.00001 -0.00005 1.88991 A20 1.91769 -0.00000 0.00002 -0.00003 -0.00001 1.91769 A21 1.82793 0.00001 -0.00012 0.00001 -0.00011 1.82782 A22 1.95590 0.00001 -0.00007 0.00007 -0.00000 1.95589 A23 1.95960 -0.00001 0.00014 -0.00019 -0.00005 1.95955 A24 1.90610 -0.00000 0.00008 -0.00001 0.00007 1.90617 A25 1.93880 -0.00000 0.00014 -0.00010 0.00004 1.93884 A26 1.87581 0.00000 -0.00016 0.00021 0.00005 1.87587 A27 2.08492 0.00002 -0.00001 0.00001 0.00000 2.08493 A28 2.12777 -0.00002 0.00003 0.00001 0.00004 2.12780 A29 2.06579 -0.00000 -0.00003 -0.00002 -0.00004 2.06575 A30 2.07217 0.00001 0.00002 0.00002 0.00004 2.07221 A31 2.13370 0.00001 -0.00009 0.00001 -0.00008 2.13361 A32 2.07567 -0.00001 0.00007 -0.00003 0.00005 2.07572 A33 2.06535 -0.00000 0.00002 -0.00001 0.00001 2.06536 A34 2.09046 0.00001 -0.00001 0.00002 0.00002 2.09048 A35 2.12658 -0.00000 -0.00002 -0.00001 -0.00003 2.12655 A36 2.07750 0.00001 -0.00002 0.00001 -0.00001 2.07749 A37 2.06187 -0.00000 -0.00004 0.00000 -0.00004 2.06184 A38 2.14299 -0.00000 0.00006 -0.00001 0.00005 2.14304 A39 2.07637 -0.00001 0.00002 -0.00000 0.00001 2.07639 A40 2.04808 -0.00001 -0.00001 0.00000 -0.00001 2.04807 A41 2.08972 0.00001 -0.00002 -0.00000 -0.00003 2.08969 A42 2.14428 -0.00000 0.00004 -0.00000 0.00004 2.14432 A43 2.22097 -0.00000 0.00001 -0.00011 -0.00009 2.22088 A44 2.04749 0.00000 -0.00009 0.00009 -0.00000 2.04749 A45 2.01469 -0.00000 0.00007 0.00002 0.00010 2.01478 A46 1.96834 0.00000 -0.00005 0.00002 -0.00003 1.96831 A47 2.19497 -0.00000 -0.00003 -0.00004 -0.00006 2.19491 A48 2.11838 0.00000 0.00007 0.00003 0.00011 2.11848 A49 1.95182 0.00001 0.00006 0.00002 0.00008 1.95190 A50 2.10163 -0.00001 -0.00014 -0.00001 -0.00015 2.10147 A51 2.22964 -0.00000 0.00009 -0.00001 0.00008 2.22971 A52 1.99842 -0.00001 -0.00007 -0.00002 -0.00009 1.99833 A53 2.09940 -0.00000 -0.00004 0.00001 -0.00003 2.09937 A54 2.18528 0.00001 0.00012 0.00001 0.00013 2.18541 A55 2.12094 -0.00000 0.00015 -0.00002 0.00013 2.12108 A56 2.07894 0.00000 -0.00006 0.00001 -0.00005 2.07889 A57 2.08330 0.00000 -0.00009 0.00000 -0.00008 2.08322 A58 2.10361 -0.00000 0.00004 -0.00000 0.00003 2.10365 A59 2.10829 0.00000 0.00013 0.00000 0.00013 2.10842 A60 2.07123 0.00000 -0.00016 0.00000 -0.00016 2.07106 A61 2.08762 0.00000 0.00003 -0.00000 0.00002 2.08764 A62 2.10134 -0.00000 -0.00002 -0.00000 -0.00002 2.10132 A63 2.09422 0.00000 -0.00001 0.00001 -0.00000 2.09422 A64 2.10041 0.00000 -0.00005 0.00001 -0.00004 2.10037 A65 2.09075 0.00000 0.00001 -0.00000 0.00001 2.09076 A66 2.09202 -0.00000 0.00003 -0.00001 0.00003 2.09205 A67 2.08672 -0.00000 0.00001 -0.00001 0.00001 2.08673 A68 2.09371 0.00000 0.00000 0.00001 0.00001 2.09372 A69 2.10275 -0.00000 -0.00001 -0.00000 -0.00002 2.10273 A70 2.10470 0.00000 0.00006 0.00000 0.00006 2.10476 A71 2.07935 0.00000 -0.00004 0.00001 -0.00003 2.07932 A72 2.09913 -0.00000 -0.00002 -0.00001 -0.00003 2.09910 A73 3.14181 0.00000 0.00001 -0.00001 -0.00000 3.14181 A74 3.14125 0.00002 -0.00013 0.00012 -0.00001 3.14124 D1 -0.00816 -0.00001 0.00024 -0.00057 -0.00034 -0.00849 D2 3.07501 -0.00000 0.00015 -0.00024 -0.00009 3.07492 D3 0.00123 0.00001 -0.00020 0.00057 0.00037 0.00160 D4 3.12861 0.00000 0.00051 0.00019 0.00069 3.12930 D5 -2.88559 0.00001 -0.00066 0.00006 -0.00059 -2.88618 D6 -0.82128 0.00001 -0.00067 0.00010 -0.00058 -0.82186 D7 1.29196 0.00001 -0.00083 0.00028 -0.00054 1.29141 D8 0.00317 0.00001 -0.00016 0.00021 0.00004 0.00321 D9 3.13571 -0.00000 0.00008 -0.00009 -0.00001 3.13570 D10 -0.01064 -0.00001 0.00003 0.00004 0.00007 -0.01057 D11 3.13046 -0.00000 -0.00001 -0.00006 -0.00006 3.13040 D12 -0.01181 0.00001 -0.00019 0.00036 0.00018 -0.01163 D13 -3.03123 0.00001 -0.00066 0.00042 -0.00025 -3.03148 D14 0.00534 -0.00002 0.00022 -0.00036 -0.00014 0.00520 D15 -3.12737 -0.00000 -0.00002 -0.00006 -0.00008 -3.12745 D16 0.01489 -0.00000 0.00010 -0.00027 -0.00017 0.01472 D17 -3.12624 -0.00001 0.00014 -0.00017 -0.00004 -3.12628 D18 3.02191 -0.00000 0.00062 -0.00032 0.00029 3.02221 D19 -0.11922 -0.00001 0.00065 -0.00022 0.00043 -0.11879 D20 1.75531 -0.00000 0.00016 0.00001 0.00017 1.75548 D21 -0.35445 -0.00000 0.00015 -0.00001 0.00014 -0.35431 D22 -2.44332 0.00000 0.00009 0.00005 0.00014 -2.44318 D23 -1.23864 0.00000 -0.00041 0.00007 -0.00034 -1.23898 D24 2.93479 -0.00000 -0.00042 0.00005 -0.00037 2.93442 D25 0.84591 0.00001 -0.00047 0.00011 -0.00037 0.84555 D26 0.01306 0.00000 -0.00021 0.00041 0.00020 0.01326 D27 -3.07301 -0.00000 -0.00013 0.00010 -0.00003 -3.07304 D28 -0.01233 0.00000 0.00006 0.00003 0.00009 -0.01224 D29 -3.14123 -0.00000 -0.00029 -0.00014 -0.00044 3.14152 D30 1.20722 0.00000 -0.00014 0.00008 -0.00006 1.20716 D31 -0.89060 -0.00000 -0.00003 0.00000 -0.00003 -0.89063 D32 -2.95658 -0.00000 0.00003 -0.00019 -0.00016 -2.95674 D33 -2.99494 0.00001 -0.00016 0.00010 -0.00006 -2.99500 D34 1.19043 -0.00000 -0.00005 0.00002 -0.00003 1.19040 D35 -0.87556 -0.00000 0.00001 -0.00017 -0.00016 -0.87572 D36 -0.89361 0.00000 -0.00015 0.00007 -0.00007 -0.89369 D37 -2.99143 -0.00000 -0.00003 -0.00001 -0.00004 -2.99147 D38 1.22577 -0.00000 0.00003 -0.00020 -0.00018 1.22559 D39 -0.08515 -0.00001 0.00037 -0.00033 0.00004 -0.08511 D40 -3.12091 -0.00001 0.00042 -0.00036 0.00006 -3.12085 D41 1.93218 0.00000 0.00023 -0.00028 -0.00005 1.93212 D42 -1.10359 0.00000 0.00028 -0.00032 -0.00004 -1.10362 D43 -2.24605 -0.00000 0.00035 -0.00028 0.00007 -2.24599 D44 1.00137 -0.00000 0.00040 -0.00032 0.00008 1.00145 D45 0.14694 -0.00001 0.00044 -0.00023 0.00020 0.14715 D46 -3.00380 -0.00001 0.00042 -0.00026 0.00017 -3.00363 D47 -1.89341 -0.00001 0.00040 -0.00006 0.00034 -1.89307 D48 1.23903 -0.00001 0.00039 -0.00008 0.00031 1.23934 D49 2.30559 -0.00000 0.00032 -0.00012 0.00020 2.30579 D50 -0.84515 -0.00000 0.00031 -0.00014 0.00017 -0.84499 D51 -3.06556 -0.00000 0.00014 -0.00008 0.00005 -3.06551 D52 0.01372 -0.00000 0.00016 -0.00000 0.00015 0.01387 D53 -0.02605 -0.00000 0.00009 -0.00005 0.00004 -0.02601 D54 3.05324 -0.00000 0.00011 0.00003 0.00014 3.05338 D55 0.01725 0.00000 -0.00026 0.00013 -0.00013 0.01712 D56 3.10814 0.00001 -0.00026 0.00013 -0.00013 3.10800 D57 -3.01963 0.00000 -0.00021 0.00010 -0.00011 -3.01974 D58 0.07126 0.00001 -0.00021 0.00009 -0.00012 0.07114 D59 3.13648 -0.00000 0.00011 -0.00003 0.00008 3.13656 D60 -0.04803 -0.00000 0.00004 0.00001 0.00004 -0.04799 D61 0.05509 -0.00001 0.00010 -0.00011 -0.00001 0.05508 D62 -3.12942 -0.00000 0.00002 -0.00007 -0.00005 -3.12947 D63 -3.10541 0.00000 -0.00012 0.00004 -0.00009 -3.10549 D64 0.07851 0.00000 -0.00014 0.00002 -0.00012 0.07839 D65 0.07971 0.00000 -0.00005 -0.00000 -0.00005 0.07966 D66 -3.01956 0.00000 -0.00007 -0.00002 -0.00009 -3.01964 D67 -0.03509 0.00000 -0.00007 0.00004 -0.00003 -0.03512 D68 3.06210 -0.00000 -0.00005 0.00006 0.00000 3.06210 D69 3.04965 -0.00000 0.00020 -0.00009 0.00011 3.04976 D70 -0.04007 -0.00000 0.00020 -0.00009 0.00012 -0.03996 D71 0.06225 -0.00001 0.00021 -0.00056 -0.00035 0.06190 D72 3.14074 -0.00000 0.00011 -0.00020 -0.00009 3.14065 D73 -3.07035 -0.00001 0.00023 -0.00054 -0.00031 -3.07066 D74 0.00815 -0.00000 0.00013 -0.00018 -0.00005 0.00810 D75 0.00601 -0.00001 0.00012 -0.00047 -0.00035 0.00566 D76 3.13419 -0.00000 0.00050 -0.00030 0.00020 3.13439 D77 -3.12009 -0.00000 -0.00064 -0.00006 -0.00070 -3.12079 D78 0.00809 0.00000 -0.00027 0.00012 -0.00015 0.00795 D79 -2.99331 -0.00000 -0.00681 -0.00001 -0.00683 -3.00014 D80 0.14540 -0.00000 -0.00676 -0.00003 -0.00679 0.13860 D81 0.16241 -0.00001 -0.00721 -0.00020 -0.00741 0.15501 D82 -2.98206 -0.00001 -0.00715 -0.00022 -0.00737 -2.98944 D83 -3.14040 -0.00000 -0.00015 -0.00002 -0.00017 -3.14057 D84 0.01304 -0.00000 -0.00067 -0.00003 -0.00069 0.01234 D85 0.00408 -0.00000 -0.00020 -0.00000 -0.00020 0.00388 D86 -3.12566 -0.00000 -0.00072 -0.00001 -0.00073 -3.12639 D87 3.14050 0.00000 0.00017 0.00002 0.00019 3.14069 D88 0.00102 0.00000 0.00003 0.00002 0.00005 0.00107 D89 -0.00391 0.00000 0.00022 0.00000 0.00023 -0.00369 D90 3.13979 0.00000 0.00008 0.00001 0.00009 3.13988 D91 -0.00151 0.00000 0.00002 -0.00000 0.00002 -0.00149 D92 -3.13915 -0.00000 -0.00012 -0.00000 -0.00012 -3.13927 D93 3.12848 0.00000 0.00053 0.00000 0.00054 3.12902 D94 -0.00915 0.00000 0.00039 0.00000 0.00040 -0.00876 D95 -0.00127 -0.00000 0.00014 0.00000 0.00014 -0.00113 D96 -3.14108 -0.00000 0.00011 0.00001 0.00011 -3.14097 D97 3.13638 0.00000 0.00028 0.00000 0.00028 3.13666 D98 -0.00343 -0.00000 0.00024 0.00001 0.00025 -0.00318 D99 0.00144 0.00000 -0.00012 0.00000 -0.00012 0.00132 D100 3.14141 0.00000 -0.00002 0.00000 -0.00002 3.14140 D101 3.14125 0.00000 -0.00009 -0.00000 -0.00009 3.14116 D102 -0.00196 0.00000 0.00002 -0.00001 0.00001 -0.00195 D103 0.00117 -0.00000 -0.00006 -0.00000 -0.00007 0.00111 D104 3.14063 -0.00000 0.00008 -0.00001 0.00007 3.14071 D105 -3.13879 -0.00000 -0.00017 -0.00000 -0.00017 -3.13896 D106 0.00067 -0.00000 -0.00003 -0.00000 -0.00003 0.00064 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.024804 0.000006 NO RMS Displacement 0.004087 0.000004 NO Predicted change in Energy=-6.063524D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177652 5.337697 7.760337 2 9 0 -0.063666 7.405151 1.231193 3 9 0 2.945454 10.139635 4.857673 4 8 0 2.660279 5.910430 5.074284 5 1 0 1.711620 5.733565 5.010651 6 7 0 4.864081 6.187424 1.581895 7 7 0 4.826615 8.205618 2.604711 8 7 0 4.671665 7.210975 3.506499 9 7 0 1.848957 7.718465 8.777776 10 7 0 -0.031683 9.144829 16.000471 11 6 0 4.941233 7.540033 1.470238 12 6 0 4.685647 6.019733 2.879532 13 6 0 4.373995 7.501584 4.883872 14 6 0 2.863066 7.303527 5.167412 15 6 0 2.033795 8.088913 4.104349 16 6 0 1.298330 7.383632 3.148584 17 6 0 0.640063 8.095216 2.154443 18 6 0 0.648016 9.492616 2.119346 19 6 0 1.409650 10.184063 3.047133 20 6 0 2.099219 9.478570 3.997321 21 6 0 2.497725 7.834719 6.495813 22 6 0 2.162376 7.109912 7.622540 23 6 0 1.771078 5.494476 9.387017 24 6 0 1.637892 6.842060 9.765234 25 6 0 1.282626 7.313236 11.110724 26 6 0 1.219471 6.435369 12.202008 27 6 0 0.880697 6.902346 13.463096 28 6 0 0.601398 8.263869 13.645628 29 6 0 0.664598 9.151732 12.561547 30 6 0 1.003903 8.674290 11.305800 31 6 0 0.252468 8.749584 14.944314 32 1 0 5.094016 8.049430 0.528508 33 1 0 4.563514 5.085151 3.406024 34 1 0 1.270785 6.300706 3.123783 35 1 0 0.018017 9.992147 1.382417 36 1 0 2.495767 8.912576 6.617501 37 1 0 1.631210 4.616172 10.003800 38 1 0 1.444130 5.380971 12.080554 39 1 0 0.834577 6.221530 14.306429 40 1 0 0.447027 10.204314 12.709803 41 1 0 1.055401 9.350488 10.459350 42 1 0 4.666303 8.531316 5.076606 43 1 0 4.936034 6.827932 5.534783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206081 0.000000 3 F 5.663355 5.448263 0.000000 4 O 2.788518 4.942006 4.244340 0.000000 5 H 2.816855 4.497793 4.578122 0.967101 0.000000 6 N 6.790588 5.088079 5.480130 4.138870 4.679782 7 N 6.467029 5.142193 3.514972 4.007454 4.647880 8 N 5.274885 5.257194 3.658214 2.862698 3.634155 9 N 2.609843 7.791483 4.736199 4.200368 4.260273 10 N 9.342121 14.871418 11.576482 11.708526 11.638384 11 C 7.214777 5.012420 4.713362 4.565906 5.121352 12 C 5.529691 5.214632 4.890287 2.988478 3.669932 13 C 4.216679 5.748409 3.000121 2.346242 3.198469 14 C 3.325289 4.906110 2.854161 1.410856 1.953250 15 C 4.577787 3.622417 2.367294 2.465571 2.544178 16 C 5.121262 2.351996 3.637247 2.780926 2.522067 17 C 6.433828 1.350487 4.099016 4.168937 3.857920 18 C 7.171047 2.377565 3.632533 5.060920 4.860181 19 C 6.803777 3.631894 2.374600 4.892582 4.873758 20 C 5.595826 4.077818 1.375982 3.769119 3.898990 21 C 2.817195 5.870390 2.862971 2.397927 2.690449 22 C 1.777630 6.774345 4.175754 2.860118 2.986550 23 C 1.684034 8.575222 6.593301 4.423050 4.383296 24 C 2.563993 8.720220 6.055400 4.890626 4.882649 25 C 3.991106 9.971263 7.060749 6.348576 6.315877 26 C 4.674552 11.088089 8.404753 7.290813 7.242263 27 C 6.054063 12.278603 9.423193 8.632669 8.573232 28 C 6.758972 12.461858 9.286617 9.123903 9.066304 29 C 6.315680 11.487290 8.094932 8.399279 8.354409 30 C 5.008078 10.210197 6.891676 7.015291 6.984099 31 C 8.182716 13.782494 10.532082 10.548737 10.483471 32 H 8.255788 5.245050 5.265639 5.582336 6.073997 33 H 4.971535 5.614542 5.502110 2.662044 3.335951 34 H 4.821558 2.565630 4.533020 2.426409 2.018973 35 H 8.185706 2.592699 4.546322 6.105067 5.845330 36 H 3.766568 6.151044 2.192005 3.379566 3.647323 37 H 2.419158 9.360003 7.662800 5.199444 5.117282 38 H 4.382260 11.139093 8.778888 7.130721 7.083743 39 H 6.740648 13.159392 10.444440 9.416075 9.349803 40 H 7.153757 11.826014 8.240283 9.035324 8.992427 41 H 4.964535 9.497133 5.964381 6.588519 6.572753 42 H 4.857469 6.199037 2.365574 3.300482 4.069633 43 H 3.844810 6.622014 3.922788 2.496583 3.445170 6 7 8 9 10 6 N 0.000000 7 N 2.262888 0.000000 8 N 2.188328 1.351498 0.000000 9 N 7.950834 6.870990 6.000966 0.000000 10 N 15.511611 14.280461 13.489278 7.598595 0.000000 11 C 1.359400 1.320291 2.080217 7.936883 15.441274 12 C 1.320538 2.207598 1.346232 6.761789 14.289104 13 C 3.587514 2.427984 1.438825 4.646003 12.070171 14 C 4.255077 3.352123 2.457281 3.772972 11.363324 15 C 4.241339 3.172126 2.843688 4.691728 12.120184 16 C 4.074310 3.663367 3.396661 5.665961 13.040006 17 C 4.670097 4.212143 4.343242 6.743286 13.901994 18 C 5.384083 4.399163 4.829061 6.994609 13.902107 19 C 5.482074 3.973114 4.437456 6.253993 13.074648 20 C 4.930556 3.316392 3.464155 5.100328 12.195398 21 C 5.697351 4.549942 3.748476 2.375241 9.922340 22 C 6.681287 5.785962 4.821674 1.342810 8.896320 23 C 8.424178 7.917467 6.777925 2.307243 7.766132 24 C 8.820651 7.956151 6.965030 1.337052 6.853350 25 C 10.241722 9.257887 8.325881 2.434664 5.384400 26 C 11.230827 10.404489 9.387817 3.710520 4.830619 27 C 12.551550 11.626406 10.658354 4.853432 3.507056 28 C 12.962089 11.821917 10.976229 5.054686 2.592715 29 C 12.123347 10.833102 10.090442 4.215908 3.508711 30 C 10.753595 9.515342 8.742018 2.831717 4.830505 31 C 14.366137 13.171353 12.358003 6.452765 1.162939 32 H 2.151642 2.099171 3.122470 8.870760 16.335677 33 H 2.152392 3.232435 2.130943 6.569542 14.007745 34 H 3.911781 4.067193 3.541335 5.857641 13.251209 35 H 6.164417 5.273358 5.822635 7.950679 14.642674 36 H 6.196184 4.694159 4.160326 2.551676 9.720189 37 H 9.156898 8.822770 7.628388 3.342868 7.696363 38 H 11.071056 10.450429 9.342394 4.066461 5.631199 39 H 13.347353 12.522108 11.503944 5.816853 3.487959 40 H 12.628385 11.193233 10.559756 4.858569 3.490010 41 H 10.164656 8.787955 8.123855 2.474050 5.650492 42 H 4.212594 2.498408 2.051479 4.721952 11.907069 43 H 4.005091 3.239647 2.080997 4.565096 11.814265 11 12 13 14 15 11 C 0.000000 12 C 2.088718 0.000000 13 C 3.460655 2.512049 0.000000 14 C 4.247800 3.194421 1.550008 0.000000 15 C 3.961440 3.579665 2.535576 1.560328 0.000000 16 C 4.013981 3.661492 3.533391 2.555481 1.397075 17 C 4.390493 4.604360 4.663092 3.827074 2.396802 18 C 4.760844 5.379709 5.048736 4.357667 2.798393 19 C 4.685037 5.301122 4.399618 3.860763 2.428357 20 C 4.268620 4.461234 3.141504 2.585224 1.395307 21 C 5.595889 4.599855 2.495941 1.476580 2.449274 22 C 6.764456 5.481927 3.541888 2.560490 3.654127 23 C 8.769810 7.149684 5.575121 4.719129 5.891240 24 C 8.955790 7.574822 5.634619 4.780583 5.810077 25 C 10.313865 9.000347 6.954547 6.149866 7.089092 26 C 11.412392 9.954683 8.040085 7.276033 8.304783 27 C 12.677666 11.281333 9.282526 8.538683 9.503879 28 C 12.945973 11.731414 9.569845 8.827092 9.649786 29 C 11.996012 10.941649 8.685004 7.932361 8.632988 30 C 10.654923 9.570993 7.346694 6.558604 7.298235 31 C 14.317760 13.140173 10.943354 10.222237 11.005201 32 H 1.081520 3.132690 4.448344 5.201244 4.706714 33 H 3.149028 1.079608 2.838856 3.303816 3.988699 34 H 4.212165 3.435097 3.764297 2.778026 2.177471 35 H 5.500784 6.309373 6.118630 5.445104 3.885173 36 H 5.861612 5.209274 2.919607 2.196976 2.684729 37 H 9.608689 7.877486 6.485533 5.668333 6.857516 38 H 11.378492 9.776210 8.054399 7.314448 8.443963 39 H 13.541450 12.060076 10.146457 9.423753 10.440674 40 H 12.394519 11.493948 9.163570 8.434422 9.002588 41 H 9.958995 9.040258 6.746663 5.955024 6.552470 42 H 3.750215 3.336998 1.087629 2.183431 2.840968 43 H 4.126456 2.786797 1.092419 2.158320 3.472637 16 17 18 19 20 16 C 0.000000 17 C 1.388518 0.000000 18 C 2.435170 1.397863 0.000000 19 C 2.804479 2.398425 1.385271 0.000000 20 C 2.398029 2.727454 2.373390 1.369702 0.000000 21 C 3.584128 4.729298 5.032247 4.312391 3.017203 22 C 4.564842 5.760933 6.185120 5.563394 4.330905 23 C 6.535323 7.768730 8.370510 7.894111 6.710403 24 C 6.647455 7.777545 8.152601 7.506927 6.358681 25 C 7.962467 9.013288 9.273473 8.560332 7.480374 26 C 9.103292 10.200215 10.551464 9.894474 8.794994 27 C 10.334177 11.373938 11.638054 10.933514 9.885475 28 C 10.556916 11.492488 11.591685 10.801320 9.839146 29 C 9.598524 10.460623 10.447776 9.599212 8.689702 30 C 8.263938 9.176875 9.229694 8.405333 7.433737 31 C 11.920525 12.812464 12.852562 12.039091 11.125582 32 H 4.659970 4.741672 4.937658 4.947190 4.800408 33 H 4.001339 5.101020 6.034269 6.006210 5.071933 34 H 1.083560 2.134876 3.403678 3.886595 3.398263 35 H 3.400426 2.140400 1.090639 2.178245 3.381255 36 H 3.975540 4.902102 4.897349 3.942570 2.709786 37 H 7.400246 8.642831 9.322606 8.913233 7.742076 38 H 9.154890 10.321886 10.805790 10.231011 9.086150 39 H 11.227780 12.297125 12.619817 11.950067 10.885096 40 H 10.004893 10.765741 10.616246 9.710522 8.897403 41 H 7.574619 8.409501 8.351158 7.467349 6.547044 42 H 4.046936 4.993979 5.080956 4.178052 2.941439 43 H 4.385845 5.611423 6.095314 5.466937 4.175786 21 22 23 24 25 21 C 0.000000 22 C 1.381057 0.000000 23 C 3.789963 2.424073 0.000000 24 C 3.523322 2.222153 1.405977 0.000000 25 C 4.800606 3.603156 2.552967 1.469206 0.000000 26 C 6.012718 4.723940 3.018895 2.505662 1.401977 27 C 7.212983 5.983132 4.403328 3.775071 2.421576 28 C 7.409459 6.328179 5.212817 4.260671 2.791686 29 C 6.472095 5.550329 4.967641 3.755163 2.422170 30 C 5.106110 4.166022 3.792295 2.476359 1.402928 31 C 8.789501 7.742393 6.617058 5.690423 4.221461 32 H 6.511187 7.733208 9.800148 9.935776 11.271734 33 H 4.623246 5.257768 6.613435 7.217032 8.665506 34 H 3.902456 4.657098 6.334698 6.673582 8.050875 35 H 6.078672 7.200325 9.347507 9.100476 10.169354 36 H 1.084707 2.090658 4.458565 3.864092 4.921245 37 H 4.838994 3.488736 1.082313 2.238646 2.936145 38 H 6.190338 4.835184 2.715681 2.744637 2.168018 39 H 8.147034 6.872164 5.060262 4.653259 3.406625 40 H 6.959455 6.196611 5.914101 4.625300 3.407874 41 H 4.481906 3.780617 4.065824 2.667078 2.150886 42 H 2.683678 3.843412 6.015345 5.831646 7.024498 43 H 2.807588 3.483019 5.160888 5.364202 6.683864 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410283 1.401810 0.000000 29 C 2.795671 2.432946 1.402686 0.000000 30 C 2.421245 2.794439 2.409409 1.385633 0.000000 31 C 3.716305 2.449687 1.429775 2.451358 3.716061 32 H 12.405157 13.651792 13.866811 12.869687 11.544241 33 H 9.506580 10.863242 11.430315 10.749987 9.378657 34 H 9.079369 10.364146 10.724332 9.877610 8.523528 35 H 11.452411 12.499355 12.398129 11.229305 10.058939 36 H 6.241170 7.315165 7.307806 6.224312 4.925707 37 H 2.882902 4.213856 5.256340 5.296009 4.307788 38 H 1.084886 2.131539 3.386850 3.880420 3.411744 39 H 2.149989 1.084826 2.159207 3.414614 3.879236 40 H 3.880653 3.414456 2.159844 1.085010 2.149955 41 H 3.400249 3.878970 3.396943 2.147431 1.084607 42 H 8.188102 9.344387 9.488052 8.510165 7.227481 43 H 7.643222 8.905585 9.307889 8.545211 7.223250 31 32 33 34 35 31 C 0.000000 32 H 15.223215 0.000000 33 H 12.850888 4.165151 0.000000 34 H 12.114410 4.940708 3.521264 0.000000 35 H 13.620719 5.501733 6.988213 4.269487 0.000000 36 H 8.625241 6.676209 5.407249 4.530840 5.891589 37 H 6.587465 10.656428 7.235261 7.092404 10.287455 38 H 4.579163 12.405327 9.223099 9.005538 11.736562 39 H 2.671479 14.536683 11.576492 11.191430 13.487564 40 H 2.673413 13.214461 11.389100 10.383087 11.337492 41 H 4.595725 10.799296 8.958201 7.947207 9.158526 42 H 10.812088 4.593512 3.831117 4.507624 6.114541 43 H 10.684934 5.155561 2.776269 4.418703 7.172258 36 37 38 39 40 36 H 0.000000 37 H 5.538372 0.000000 38 H 6.589623 2.220996 0.000000 39 H 8.313897 4.660945 2.456137 0.000000 40 H 6.556071 6.320765 4.965361 4.308361 0.000000 41 H 4.126285 4.790911 4.305401 4.963784 2.482675 42 H 2.689041 6.986944 8.328408 10.257040 8.880704 43 H 3.387170 5.982128 7.558718 9.702136 9.112192 41 42 43 41 H 0.000000 42 H 6.533268 0.000000 43 H 6.758252 1.784432 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401547 0.0577781 0.0549353 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0849175412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0401471046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.005595 -0.003132 0.001590 Rot= 1.000000 0.000052 -0.000023 -0.000216 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2878 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3254 2754. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105719 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010635 0.000036501 0.000034007 2 9 0.000010751 -0.000000064 -0.000002453 3 9 -0.000036872 -0.000051920 -0.000041019 4 8 0.000012254 0.000024322 0.000033635 5 1 -0.000015203 0.000002399 -0.000028729 6 7 0.000019222 0.000014455 -0.000029064 7 7 0.000012388 -0.000013912 -0.000015977 8 7 0.000037298 -0.000016016 0.000001386 9 7 0.000007671 0.000012007 0.000004113 10 7 0.000013452 -0.000002359 -0.000008604 11 6 -0.000023692 0.000020363 -0.000015430 12 6 -0.000031926 0.000006522 0.000050521 13 6 -0.000034658 0.000004756 0.000006362 14 6 -0.000043877 -0.000003706 0.000011178 15 6 -0.000000159 -0.000029814 -0.000000379 16 6 0.000021244 0.000004612 0.000022273 17 6 -0.000017568 0.000033494 -0.000007783 18 6 0.000007408 -0.000042636 0.000000641 19 6 -0.000029221 0.000022311 -0.000020633 20 6 0.000079852 0.000039930 0.000071387 21 6 0.000019510 -0.000038179 -0.000038879 22 6 -0.000012326 -0.000031501 -0.000016347 23 6 -0.000009883 -0.000011964 -0.000036003 24 6 -0.000004906 0.000004194 0.000037184 25 6 0.000003180 0.000017186 -0.000013004 26 6 -0.000002328 -0.000003550 -0.000008809 27 6 -0.000002480 0.000018070 0.000003930 28 6 0.000016469 -0.000014793 -0.000023498 29 6 -0.000003041 0.000000272 0.000018188 30 6 0.000007156 -0.000019924 -0.000013348 31 6 -0.000027705 0.000007143 0.000024614 32 1 0.000003466 -0.000001756 -0.000007369 33 1 0.000004800 -0.000004718 0.000004681 34 1 -0.000010055 -0.000006364 -0.000011360 35 1 -0.000006690 0.000009841 0.000000121 36 1 0.000007318 0.000009552 0.000011243 37 1 0.000002399 -0.000004222 0.000001089 38 1 -0.000000229 -0.000005246 -0.000002943 39 1 -0.000000358 -0.000002862 0.000001710 40 1 0.000000946 0.000000573 -0.000000020 41 1 -0.000000240 0.000004042 0.000000202 42 1 0.000005135 0.000011501 0.000003584 43 1 0.000010863 0.000001460 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079852 RMS 0.000021030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073882 RMS 0.000011977 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.97D-08 DEPred=-6.06D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.44D-02 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00278 0.00514 0.00936 0.01078 Eigenvalues --- 0.01303 0.01538 0.01568 0.01774 0.01794 Eigenvalues --- 0.01822 0.01861 0.02019 0.02054 0.02060 Eigenvalues --- 0.02064 0.02123 0.02127 0.02143 0.02165 Eigenvalues --- 0.02166 0.02191 0.02195 0.02200 0.02235 Eigenvalues --- 0.02236 0.02302 0.02392 0.02476 0.02507 Eigenvalues --- 0.02544 0.02578 0.03359 0.03967 0.05495 Eigenvalues --- 0.05538 0.06259 0.06373 0.07107 0.07737 Eigenvalues --- 0.08009 0.08450 0.09328 0.11986 0.12940 Eigenvalues --- 0.15708 0.15790 0.15888 0.15976 0.16000 Eigenvalues --- 0.16003 0.16006 0.16014 0.16060 0.16103 Eigenvalues --- 0.16395 0.17066 0.20466 0.22036 0.22585 Eigenvalues --- 0.22962 0.23130 0.23299 0.23687 0.23815 Eigenvalues --- 0.24012 0.24240 0.24881 0.25003 0.25025 Eigenvalues --- 0.25122 0.25163 0.25650 0.25898 0.26878 Eigenvalues --- 0.28072 0.29236 0.32834 0.33488 0.34262 Eigenvalues --- 0.34436 0.34911 0.35037 0.35261 0.35298 Eigenvalues --- 0.35311 0.35383 0.35435 0.35612 0.35732 Eigenvalues --- 0.35906 0.35980 0.36436 0.38579 0.40445 Eigenvalues --- 0.40832 0.41295 0.41626 0.42325 0.42782 Eigenvalues --- 0.43611 0.44338 0.44640 0.45367 0.45851 Eigenvalues --- 0.46414 0.46580 0.46783 0.48039 0.48711 Eigenvalues --- 0.49716 0.51150 0.51540 0.52221 0.53855 Eigenvalues --- 0.54369 0.54684 0.56054 0.56972 0.59898 Eigenvalues --- 0.64861 0.79240 1.27018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.07106000D-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. 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: 1.36797 -0.25901 -0.10896 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00207201 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35923 -0.00003 0.00005 -0.00001 0.00004 3.35928 R2 3.18236 -0.00002 -0.00001 -0.00004 -0.00005 3.18231 R3 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R4 2.60023 -0.00007 0.00005 -0.00002 0.00003 2.60026 R5 1.82756 0.00002 -0.00001 -0.00002 -0.00003 1.82753 R6 2.66613 -0.00003 0.00005 0.00002 0.00007 2.66620 R7 2.56889 0.00000 0.00000 0.00001 0.00001 2.56890 R8 2.49545 0.00004 -0.00001 0.00003 0.00002 2.49548 R9 2.55396 0.00002 -0.00000 0.00002 0.00001 2.55397 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54401 -0.00002 0.00000 -0.00002 -0.00002 2.54399 R12 2.71899 0.00001 -0.00000 0.00002 0.00002 2.71901 R13 2.53754 0.00001 -0.00003 0.00001 -0.00002 2.53752 R14 2.52666 0.00000 0.00001 0.00002 0.00003 2.52669 R15 2.19764 -0.00001 0.00000 0.00000 0.00001 2.19764 R16 2.04378 0.00001 -0.00000 0.00000 0.00000 2.04378 R17 2.04016 0.00001 -0.00000 -0.00000 -0.00000 2.04016 R18 2.92909 0.00001 -0.00002 -0.00004 -0.00005 2.92904 R19 2.05532 0.00001 -0.00001 -0.00000 -0.00001 2.05531 R20 2.06437 0.00000 -0.00000 0.00000 -0.00000 2.06437 R21 2.94859 -0.00003 -0.00002 -0.00006 -0.00007 2.94852 R22 2.79033 -0.00004 0.00003 -0.00003 -0.00000 2.79033 R23 2.64009 -0.00001 -0.00000 -0.00001 -0.00001 2.64008 R24 2.63675 -0.00000 0.00000 0.00002 0.00002 2.63677 R25 2.62392 0.00001 -0.00001 0.00001 0.00000 2.62392 R26 2.04763 0.00001 -0.00000 0.00001 0.00001 2.04764 R27 2.64158 -0.00002 0.00002 0.00000 0.00002 2.64160 R28 2.61778 0.00001 -0.00000 0.00002 0.00002 2.61780 R29 2.06101 0.00001 -0.00000 0.00001 0.00000 2.06101 R30 2.58836 0.00004 -0.00003 0.00000 -0.00002 2.58834 R31 2.60982 -0.00000 0.00000 0.00000 0.00001 2.60983 R32 2.04980 0.00001 -0.00000 0.00001 0.00001 2.04980 R33 2.65691 0.00001 0.00000 0.00001 0.00001 2.65692 R34 2.04528 0.00000 -0.00001 0.00001 -0.00001 2.04527 R35 2.77640 -0.00002 0.00003 -0.00001 0.00001 2.77641 R36 2.64935 -0.00000 0.00001 -0.00000 0.00001 2.64936 R37 2.65115 -0.00001 0.00002 -0.00001 0.00001 2.65116 R38 2.62065 0.00001 -0.00000 0.00001 0.00001 2.62066 R39 2.05014 0.00000 -0.00001 -0.00000 -0.00001 2.05012 R40 2.64904 -0.00001 0.00000 -0.00001 -0.00000 2.64903 R41 2.05002 0.00000 -0.00000 -0.00000 -0.00001 2.05002 R42 2.65069 -0.00001 0.00000 0.00000 0.00000 2.65069 R43 2.70188 0.00002 -0.00002 0.00000 -0.00001 2.70187 R44 2.61847 0.00001 -0.00001 0.00001 -0.00000 2.61846 R45 2.05037 0.00000 -0.00000 -0.00000 -0.00001 2.05036 R46 2.04961 0.00000 -0.00001 0.00000 -0.00001 2.04961 A1 1.55078 0.00001 -0.00002 0.00001 -0.00000 1.55078 A2 1.90278 -0.00001 0.00000 0.00001 0.00002 1.90279 A3 1.78721 0.00001 -0.00000 0.00002 0.00002 1.78723 A4 1.78471 0.00002 0.00000 0.00003 0.00003 1.78474 A5 1.91695 -0.00000 -0.00000 -0.00001 -0.00001 1.91694 A6 2.11043 0.00002 -0.00000 0.00002 0.00001 2.11045 A7 2.24811 -0.00001 0.00003 -0.00002 0.00001 2.24811 A8 1.95536 0.00000 0.00003 0.00001 0.00005 1.95541 A9 2.01097 -0.00002 -0.00000 -0.00003 -0.00004 2.01094 A10 2.15099 0.00000 0.00001 0.00001 0.00001 2.15100 A11 2.12119 0.00001 -0.00000 0.00003 0.00002 2.12121 A12 1.92483 -0.00001 0.00000 -0.00001 -0.00000 1.92482 A13 2.21984 0.00001 0.00001 0.00003 0.00004 2.21988 A14 2.13852 0.00000 -0.00002 -0.00002 -0.00004 2.13848 A15 1.92941 -0.00000 0.00000 -0.00002 -0.00002 1.92939 A16 1.88101 0.00000 -0.00001 -0.00002 -0.00003 1.88098 A17 1.91708 -0.00001 0.00002 0.00002 0.00003 1.91711 A18 1.92894 -0.00000 0.00001 0.00003 0.00005 1.92899 A19 1.88991 0.00001 -0.00002 0.00002 -0.00000 1.88991 A20 1.91769 -0.00000 -0.00000 -0.00003 -0.00003 1.91766 A21 1.82782 0.00002 -0.00005 0.00002 -0.00003 1.82779 A22 1.95589 -0.00000 -0.00001 0.00002 0.00001 1.95591 A23 1.95955 0.00000 -0.00001 0.00003 0.00002 1.95957 A24 1.90617 -0.00001 0.00003 0.00003 0.00006 1.90623 A25 1.93884 -0.00001 0.00003 0.00004 0.00007 1.93890 A26 1.87587 0.00001 0.00001 -0.00013 -0.00012 1.87575 A27 2.08493 0.00003 0.00000 0.00007 0.00007 2.08500 A28 2.12780 -0.00004 0.00002 -0.00004 -0.00003 2.12778 A29 2.06575 0.00001 -0.00002 -0.00002 -0.00004 2.06571 A30 2.07221 -0.00000 0.00002 0.00002 0.00004 2.07225 A31 2.13361 0.00002 -0.00004 0.00005 0.00001 2.13363 A32 2.07572 -0.00001 0.00002 -0.00007 -0.00004 2.07567 A33 2.06536 -0.00001 0.00000 -0.00001 -0.00001 2.06535 A34 2.09048 0.00000 0.00001 0.00003 0.00004 2.09052 A35 2.12655 0.00000 -0.00001 -0.00002 -0.00003 2.12652 A36 2.07749 0.00001 -0.00001 0.00003 0.00002 2.07751 A37 2.06184 0.00000 -0.00002 -0.00003 -0.00004 2.06179 A38 2.14304 -0.00001 0.00002 -0.00001 0.00002 2.14306 A39 2.07639 -0.00001 0.00001 -0.00004 -0.00003 2.07635 A40 2.04807 -0.00002 -0.00000 -0.00004 -0.00005 2.04802 A41 2.08969 0.00003 -0.00001 0.00002 0.00001 2.08970 A42 2.14432 -0.00001 0.00002 0.00003 0.00004 2.14436 A43 2.22088 0.00004 -0.00003 0.00010 0.00007 2.22094 A44 2.04749 -0.00001 -0.00001 -0.00004 -0.00005 2.04744 A45 2.01478 -0.00003 0.00004 -0.00006 -0.00001 2.01477 A46 1.96831 -0.00000 -0.00001 -0.00001 -0.00003 1.96829 A47 2.19491 0.00002 -0.00003 0.00004 0.00002 2.19493 A48 2.11848 -0.00002 0.00004 -0.00003 0.00001 2.11849 A49 1.95190 -0.00000 0.00003 0.00001 0.00005 1.95195 A50 2.10147 -0.00000 -0.00007 -0.00000 -0.00007 2.10141 A51 2.22971 0.00000 0.00003 -0.00001 0.00003 2.22974 A52 1.99833 -0.00001 -0.00004 -0.00002 -0.00006 1.99827 A53 2.09937 -0.00000 -0.00001 0.00001 -0.00001 2.09936 A54 2.18541 0.00001 0.00006 0.00002 0.00007 2.18548 A55 2.12108 -0.00001 0.00006 -0.00001 0.00005 2.12112 A56 2.07889 0.00001 -0.00002 0.00000 -0.00002 2.07887 A57 2.08322 0.00000 -0.00004 0.00001 -0.00003 2.08319 A58 2.10365 -0.00000 0.00002 -0.00001 0.00001 2.10366 A59 2.10842 -0.00000 0.00006 0.00000 0.00006 2.10848 A60 2.07106 0.00000 -0.00007 0.00000 -0.00007 2.07100 A61 2.08764 0.00000 0.00001 -0.00000 0.00001 2.08765 A62 2.10132 -0.00000 -0.00001 -0.00000 -0.00001 2.10131 A63 2.09422 -0.00000 -0.00000 0.00001 0.00001 2.09423 A64 2.10037 0.00000 -0.00002 0.00001 -0.00001 2.10037 A65 2.09076 0.00000 0.00000 -0.00000 0.00000 2.09076 A66 2.09205 -0.00000 0.00001 -0.00001 0.00000 2.09205 A67 2.08673 -0.00000 0.00000 -0.00001 -0.00001 2.08672 A68 2.09372 0.00000 0.00000 0.00001 0.00001 2.09374 A69 2.10273 -0.00000 -0.00001 -0.00000 -0.00001 2.10272 A70 2.10476 -0.00000 0.00002 -0.00000 0.00002 2.10478 A71 2.07932 0.00000 -0.00001 0.00001 -0.00000 2.07932 A72 2.09910 -0.00000 -0.00001 -0.00001 -0.00002 2.09908 A73 3.14181 0.00000 -0.00000 0.00001 0.00001 3.14182 A74 3.14124 0.00002 -0.00001 0.00011 0.00010 3.14134 D1 -0.00849 0.00001 -0.00011 0.00031 0.00021 -0.00828 D2 3.07492 0.00001 -0.00002 0.00023 0.00020 3.07513 D3 0.00160 -0.00001 0.00012 -0.00029 -0.00017 0.00143 D4 3.12930 -0.00000 0.00029 -0.00007 0.00022 3.12953 D5 -2.88618 0.00002 -0.00027 0.00092 0.00065 -2.88553 D6 -0.82186 0.00001 -0.00026 0.00097 0.00071 -0.82115 D7 1.29141 0.00002 -0.00026 0.00084 0.00058 1.29199 D8 0.00321 0.00001 0.00000 -0.00004 -0.00004 0.00317 D9 3.13570 -0.00000 0.00000 0.00000 0.00001 3.13570 D10 -0.01057 -0.00001 0.00003 -0.00001 0.00002 -0.01055 D11 3.13040 -0.00000 -0.00002 0.00004 0.00001 3.13041 D12 -0.01163 0.00000 0.00005 -0.00008 -0.00003 -0.01166 D13 -3.03148 0.00001 -0.00014 0.00005 -0.00009 -3.03157 D14 0.00520 -0.00001 -0.00003 0.00007 0.00004 0.00524 D15 -3.12745 0.00000 -0.00003 0.00003 -0.00000 -3.12746 D16 0.01472 0.00000 -0.00005 0.00006 0.00001 0.01473 D17 -3.12628 -0.00000 -0.00000 0.00001 0.00001 -3.12627 D18 3.02221 -0.00000 0.00015 -0.00008 0.00008 3.02228 D19 -0.11879 -0.00001 0.00020 -0.00013 0.00008 -0.11872 D20 1.75548 -0.00001 0.00007 -0.00005 0.00002 1.75550 D21 -0.35431 -0.00001 0.00006 -0.00007 -0.00000 -0.35431 D22 -2.44318 0.00000 0.00006 -0.00003 0.00003 -2.44315 D23 -1.23898 0.00000 -0.00015 0.00010 -0.00005 -1.23903 D24 2.93442 0.00000 -0.00017 0.00009 -0.00008 2.93434 D25 0.84555 0.00001 -0.00017 0.00012 -0.00005 0.84550 D26 0.01326 -0.00001 0.00006 -0.00025 -0.00019 0.01307 D27 -3.07304 -0.00001 -0.00002 -0.00017 -0.00019 -3.07322 D28 -0.01224 0.00000 0.00004 0.00003 0.00006 -0.01218 D29 3.14152 0.00000 -0.00018 0.00009 -0.00009 3.14142 D30 1.20716 -0.00000 -0.00003 0.00003 -0.00000 1.20716 D31 -0.89063 -0.00000 -0.00001 -0.00002 -0.00003 -0.89066 D32 -2.95674 0.00000 -0.00006 0.00009 0.00004 -2.95671 D33 -2.99500 -0.00000 -0.00003 0.00001 -0.00002 -2.99502 D34 1.19040 -0.00000 -0.00001 -0.00004 -0.00005 1.19035 D35 -0.87572 0.00000 -0.00006 0.00008 0.00002 -0.87570 D36 -0.89369 -0.00000 -0.00004 0.00001 -0.00003 -0.89371 D37 -2.99147 -0.00000 -0.00002 -0.00004 -0.00006 -2.99153 D38 1.22559 0.00000 -0.00006 0.00007 0.00001 1.22560 D39 -0.08511 -0.00000 0.00004 0.00013 0.00017 -0.08494 D40 -3.12085 -0.00000 0.00005 0.00006 0.00011 -3.12074 D41 1.93212 0.00001 -0.00000 0.00018 0.00017 1.93230 D42 -1.10362 0.00001 0.00001 0.00011 0.00012 -1.10350 D43 -2.24599 -0.00001 0.00005 0.00017 0.00022 -2.24577 D44 1.00145 -0.00001 0.00006 0.00010 0.00016 1.00162 D45 0.14715 0.00000 0.00011 -0.00032 -0.00022 0.14693 D46 -3.00363 0.00000 0.00009 -0.00027 -0.00018 -3.00381 D47 -1.89307 -0.00001 0.00016 -0.00039 -0.00023 -1.89330 D48 1.23934 -0.00001 0.00014 -0.00034 -0.00020 1.23914 D49 2.30579 0.00001 0.00010 -0.00037 -0.00027 2.30552 D50 -0.84499 0.00000 0.00008 -0.00032 -0.00023 -0.84522 D51 -3.06551 -0.00000 0.00003 -0.00011 -0.00008 -3.06559 D52 0.01387 -0.00000 0.00007 -0.00007 -0.00000 0.01387 D53 -0.02601 -0.00000 0.00002 -0.00005 -0.00003 -0.02604 D54 3.05338 -0.00000 0.00006 -0.00001 0.00005 3.05343 D55 0.01712 0.00001 -0.00007 0.00017 0.00011 0.01723 D56 3.10800 0.00001 -0.00007 0.00021 0.00014 3.10814 D57 -3.01974 0.00000 -0.00006 0.00010 0.00004 -3.01970 D58 0.07114 0.00001 -0.00006 0.00014 0.00008 0.07122 D59 3.13656 -0.00000 0.00004 -0.00008 -0.00004 3.13652 D60 -0.04799 -0.00000 0.00002 -0.00006 -0.00004 -0.04803 D61 0.05508 -0.00001 0.00000 -0.00012 -0.00012 0.05496 D62 -3.12947 -0.00000 -0.00002 -0.00010 -0.00012 -3.12959 D63 -3.10549 0.00001 -0.00004 0.00012 0.00008 -3.10542 D64 0.07839 0.00001 -0.00006 0.00016 0.00010 0.07849 D65 0.07966 0.00000 -0.00002 0.00010 0.00008 0.07974 D66 -3.01964 0.00000 -0.00004 0.00014 0.00010 -3.01954 D67 -0.03512 0.00000 -0.00002 -0.00002 -0.00003 -0.03516 D68 3.06210 0.00000 -0.00000 -0.00006 -0.00006 3.06204 D69 3.04976 -0.00000 0.00005 -0.00007 -0.00001 3.04975 D70 -0.03996 -0.00001 0.00006 -0.00010 -0.00004 -0.04000 D71 0.06190 0.00001 -0.00011 0.00020 0.00009 0.06199 D72 3.14065 0.00000 -0.00002 0.00011 0.00008 3.14074 D73 -3.07066 0.00001 -0.00010 0.00015 0.00005 -3.07060 D74 0.00810 0.00000 -0.00001 0.00006 0.00005 0.00815 D75 0.00566 0.00001 -0.00012 0.00022 0.00010 0.00576 D76 3.13439 0.00001 0.00011 0.00015 0.00026 3.13466 D77 -3.12079 -0.00000 -0.00031 -0.00002 -0.00032 -3.12111 D78 0.00795 -0.00000 -0.00007 -0.00008 -0.00016 0.00779 D79 -3.00014 -0.00000 -0.00301 -0.00015 -0.00316 -3.00330 D80 0.13860 -0.00000 -0.00300 -0.00014 -0.00314 0.13547 D81 0.15501 -0.00000 -0.00326 -0.00008 -0.00334 0.15167 D82 -2.98944 -0.00000 -0.00324 -0.00007 -0.00331 -2.99275 D83 -3.14057 0.00000 -0.00007 0.00001 -0.00007 -3.14063 D84 0.01234 -0.00000 -0.00030 0.00000 -0.00030 0.01204 D85 0.00388 -0.00000 -0.00009 -0.00000 -0.00009 0.00379 D86 -3.12639 -0.00000 -0.00032 -0.00001 -0.00033 -3.12672 D87 3.14069 -0.00000 0.00008 -0.00001 0.00007 3.14077 D88 0.00107 -0.00000 0.00002 -0.00000 0.00002 0.00109 D89 -0.00369 0.00000 0.00010 0.00000 0.00010 -0.00359 D90 3.13988 0.00000 0.00004 0.00001 0.00005 3.13992 D91 -0.00149 0.00000 0.00001 0.00001 0.00001 -0.00148 D92 -3.13927 -0.00000 -0.00005 -0.00000 -0.00006 -3.13932 D93 3.12902 0.00000 0.00024 0.00001 0.00025 3.12927 D94 -0.00876 0.00000 0.00018 0.00000 0.00018 -0.00858 D95 -0.00113 -0.00000 0.00006 -0.00001 0.00006 -0.00107 D96 -3.14097 -0.00000 0.00005 -0.00001 0.00004 -3.14093 D97 3.13666 0.00000 0.00012 0.00000 0.00013 3.13679 D98 -0.00318 -0.00000 0.00011 0.00000 0.00011 -0.00307 D99 0.00132 0.00000 -0.00005 0.00000 -0.00005 0.00127 D100 3.14140 0.00000 -0.00001 0.00001 -0.00000 3.14140 D101 3.14116 0.00000 -0.00004 0.00000 -0.00004 3.14113 D102 -0.00195 0.00000 0.00001 0.00001 0.00001 -0.00194 D103 0.00111 -0.00000 -0.00003 0.00000 -0.00003 0.00108 D104 3.14071 -0.00000 0.00003 -0.00001 0.00003 3.14073 D105 -3.13896 -0.00000 -0.00008 -0.00000 -0.00008 -3.13904 D106 0.00064 0.00000 -0.00001 -0.00001 -0.00002 0.00062 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.012715 0.000006 NO RMS Displacement 0.002072 0.000004 NO Predicted change in Energy=-5.343126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178780 5.337578 7.760577 2 9 0 -0.064328 7.403620 1.231964 3 9 0 2.944673 10.139562 4.857445 4 8 0 2.661481 5.910291 5.074360 5 1 0 1.712964 5.732922 5.010251 6 7 0 4.864716 6.188303 1.581706 7 7 0 4.826249 8.206514 2.604402 8 7 0 4.671910 7.211844 3.506275 9 7 0 1.849073 7.718317 8.777723 10 7 0 -0.031705 9.145309 16.000236 11 6 0 4.941162 7.540949 1.469949 12 6 0 4.686477 6.020586 2.879378 13 6 0 4.374278 7.502371 4.883686 14 6 0 2.863514 7.303542 5.167412 15 6 0 2.033647 8.088432 4.104503 16 6 0 1.298213 7.382817 3.148969 17 6 0 0.639313 8.094057 2.155000 18 6 0 0.646587 9.491471 2.119915 19 6 0 1.408218 10.183304 3.047430 20 6 0 2.098418 9.478124 3.997375 21 6 0 2.497954 7.834624 6.495795 22 6 0 2.162814 7.109793 7.622573 23 6 0 1.771699 5.494376 9.387099 24 6 0 1.638050 6.841941 9.765237 25 6 0 1.282580 7.313174 11.110661 26 6 0 1.215791 6.434788 12.201318 27 6 0 0.876966 6.901897 13.462348 28 6 0 0.601263 8.264071 13.645469 29 6 0 0.668030 9.152441 12.562015 30 6 0 1.007342 8.674855 11.306326 31 6 0 0.252348 8.749922 14.944102 32 1 0 5.093597 8.050373 0.528175 33 1 0 4.564880 5.085989 3.405964 34 1 0 1.271077 6.299876 3.124220 35 1 0 0.016053 9.990669 1.383218 36 1 0 2.495601 8.912492 6.617406 37 1 0 1.632236 4.616050 10.003937 38 1 0 1.437401 5.379800 12.079450 39 1 0 0.827987 6.220651 14.305167 40 1 0 0.453235 10.205528 12.710703 41 1 0 1.061597 9.351460 10.460377 42 1 0 4.666113 8.532255 5.076303 43 1 0 4.936746 6.829064 5.534581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205751 0.000000 3 F 5.663376 5.448265 0.000000 4 O 2.788685 4.942071 4.244288 0.000000 5 H 2.817370 4.497272 4.578093 0.967086 0.000000 6 N 6.790909 5.088693 5.479916 4.138860 4.679299 7 N 6.467305 5.142565 3.514713 4.007437 4.647507 8 N 5.275193 5.257492 3.657942 2.862648 3.633802 9 N 2.609829 7.790931 4.736174 4.200460 4.260770 10 N 9.342218 14.870656 11.576232 11.708688 11.639073 11 C 7.215095 5.013026 4.713161 4.565935 5.120934 12 C 5.530023 5.215065 4.890051 2.988431 3.669489 13 C 4.216995 5.748570 2.999873 2.346220 3.198369 14 C 3.325415 4.906121 2.854064 1.410894 1.953283 15 C 4.577679 3.622423 2.367283 2.465582 2.543943 16 C 5.121068 2.351990 3.637220 2.781000 2.521616 17 C 6.433555 1.350485 4.099023 4.169011 3.857479 18 C 7.170740 2.377600 3.632533 5.060967 4.859825 19 C 6.803572 3.631935 2.374608 4.892622 4.873545 20 C 5.595737 4.077810 1.375998 3.769133 3.898850 21 C 2.817230 5.870176 2.862951 2.397973 2.690762 22 C 1.777652 6.773948 4.175732 2.860221 2.987032 23 C 1.684006 8.574523 6.593284 4.423169 4.383737 24 C 2.564012 8.719537 6.055410 4.890778 4.883178 25 C 3.991142 9.970506 7.060718 6.348731 6.316441 26 C 4.674548 11.086210 8.405168 7.290998 7.242322 27 C 6.054090 12.276809 9.423494 8.632851 8.573408 28 C 6.759059 12.461079 9.286464 9.124073 9.066950 29 C 6.315802 11.487593 8.094314 8.399427 8.355485 30 C 5.008196 10.210646 6.891058 7.015440 6.985230 31 C 8.182803 13.781711 10.531874 10.548898 10.484135 32 H 8.256092 5.245741 5.265469 5.582377 6.073571 33 H 4.971863 5.614914 5.501861 2.661944 3.335519 34 H 4.821385 2.565578 4.533011 2.426529 2.018370 35 H 8.185313 2.592713 4.546344 6.105104 5.844937 36 H 3.766594 6.150847 2.191992 3.379603 3.647621 37 H 2.419086 9.359294 7.662771 5.199533 5.117696 38 H 4.382246 11.136381 8.779781 7.130994 7.083375 39 H 6.740631 13.156909 10.444983 9.416253 9.349680 40 H 7.153893 11.827087 8.239252 9.035438 8.993780 41 H 4.964702 9.498705 5.963214 6.588661 6.574341 42 H 4.857789 6.199181 2.365310 3.300492 4.069609 43 H 3.845252 6.622188 3.922533 2.496553 3.445173 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188328 1.351505 0.000000 9 N 7.950956 6.871085 6.001090 0.000000 10 N 15.511700 14.280386 13.489305 7.598574 0.000000 11 C 1.359406 1.320290 2.080248 7.937004 15.441263 12 C 1.320550 2.207585 1.346220 6.761924 14.289228 13 C 3.587531 2.428010 1.438837 4.646161 12.070195 14 C 4.255097 3.352120 2.457250 3.772993 11.363296 15 C 4.241455 3.172203 2.843715 4.691486 12.119866 16 C 4.074693 3.663615 3.396871 5.665587 13.039560 17 C 4.670610 4.212487 4.343511 6.742785 13.901293 18 C 5.384533 4.399479 4.829277 6.994030 13.901195 19 C 5.482313 3.973274 4.437544 6.253541 13.073867 20 C 4.930596 3.316388 3.464111 5.100080 12.194952 21 C 5.697386 4.549967 3.748489 2.375241 9.922271 22 C 6.681429 5.786080 4.821813 1.342798 8.896319 23 C 8.424515 7.917762 6.778275 2.307214 7.766283 24 C 8.820930 7.956396 6.965324 1.337068 6.853379 25 C 10.241973 9.258083 8.326134 2.434678 5.384423 26 C 11.231721 10.405538 9.388948 3.710727 4.830627 27 C 12.552331 11.627289 10.659317 4.853581 3.507058 28 C 12.962262 11.821971 10.976366 5.054685 2.592712 29 C 12.122932 10.832342 10.089767 4.215738 3.508709 30 C 10.753163 9.514562 8.741296 2.831486 4.830501 31 C 14.366262 13.171335 12.358078 6.452750 1.162942 32 H 2.151655 2.099184 3.122504 8.870864 16.335614 33 H 2.152421 3.232413 2.130910 6.569669 14.007939 34 H 3.912293 4.067521 3.541654 5.857316 13.250869 35 H 6.164975 5.273755 5.822907 7.949984 14.641521 36 H 6.196143 4.694095 4.160248 2.551670 9.720030 37 H 9.157231 8.823053 7.628720 3.342855 7.696654 38 H 11.072614 10.452327 9.344397 4.066883 5.631155 39 H 13.348509 12.523484 11.505402 5.817066 3.487973 40 H 12.627503 11.191811 10.558449 4.858283 3.490023 41 H 10.163664 8.786344 8.122305 2.473580 5.650473 42 H 4.212572 2.498409 2.051464 4.722152 11.907041 43 H 4.005120 3.239681 2.081030 4.565354 11.814416 11 12 13 14 15 11 C 0.000000 12 C 2.088746 0.000000 13 C 3.460700 2.512052 0.000000 14 C 4.247848 3.194412 1.549981 0.000000 15 C 3.961597 3.579724 2.535576 1.560291 0.000000 16 C 4.014374 3.661788 3.533513 2.555497 1.397069 17 C 4.391029 4.604731 4.663238 3.827089 2.396823 18 C 4.761341 5.380013 5.048825 4.357641 2.798400 19 C 4.685315 5.301268 4.399631 3.860730 2.428385 20 C 4.268691 4.461226 3.141446 2.585182 1.395319 21 C 5.595948 4.599874 2.495973 1.476579 2.449138 22 C 6.764606 5.482075 3.542060 2.560534 3.653934 23 C 8.770133 7.150053 5.575499 4.719206 5.890974 24 C 8.956057 7.575129 5.634949 4.780673 5.809832 25 C 10.314089 9.000629 6.954826 6.149932 7.088821 26 C 11.413337 9.955691 8.041362 7.276370 8.304327 27 C 12.678474 11.282213 9.283598 8.538949 9.503422 28 C 12.946077 11.731620 9.569988 8.827109 9.649488 29 C 11.995436 10.941202 8.684224 7.932134 8.632876 30 C 10.654342 9.570508 7.345834 6.558365 7.298182 31 C 14.317800 13.140333 10.943430 10.222225 11.004886 32 H 1.081521 3.132721 4.448394 5.201302 4.706895 33 H 3.149059 1.079606 2.838819 3.303768 3.988704 34 H 4.212647 3.435536 3.764515 2.778099 2.177475 35 H 5.501395 6.309748 6.118744 5.445072 3.885175 36 H 5.861588 5.209214 2.919530 2.196945 2.684616 37 H 9.609005 7.877845 6.485878 5.668389 6.857251 38 H 11.380176 9.777955 8.056647 7.315111 8.443458 39 H 13.542681 12.061369 10.148068 9.424149 10.440104 40 H 12.393386 11.492999 9.162086 8.433991 9.002582 41 H 9.957749 9.039138 6.744810 5.954524 6.552653 42 H 3.750217 3.336971 1.087626 2.183438 2.840995 43 H 4.126504 2.786822 1.092418 2.158293 3.472623 16 17 18 19 20 16 C 0.000000 17 C 1.388519 0.000000 18 C 2.435157 1.397873 0.000000 19 C 2.804486 2.398458 1.385280 0.000000 20 C 2.398006 2.727448 2.373362 1.369690 0.000000 21 C 3.583958 4.729096 5.032000 4.312197 3.017089 22 C 4.564560 5.760571 6.184705 5.563076 4.330727 23 C 6.534881 7.768133 8.369863 7.893641 6.710151 24 C 6.647033 7.776951 8.151930 7.506428 6.358430 25 C 7.962012 9.012626 9.272701 8.559739 7.480069 26 C 9.102229 10.198725 10.549976 9.893536 8.794635 27 C 10.333176 11.372503 11.636569 10.932537 9.885069 28 C 10.556461 11.491790 11.590814 10.800605 9.838756 29 C 9.598653 10.460734 10.447625 9.598849 8.689370 30 C 8.264167 9.177120 9.229689 8.405087 7.433468 31 C 11.920067 12.811754 12.851658 12.038332 11.125156 32 H 4.660379 4.742269 4.938248 4.947530 4.800512 33 H 4.001573 5.101320 6.034502 6.006304 5.071888 34 H 1.083563 2.134853 3.403659 3.886607 3.398257 35 H 3.400397 2.140383 1.090639 2.178264 3.381237 36 H 3.975387 4.901909 4.897091 3.942346 2.709660 37 H 7.399808 8.642235 9.321965 8.912771 7.741826 38 H 9.153411 10.319827 10.803868 10.229950 9.085876 39 H 11.226419 12.295194 12.617905 11.948888 10.884654 40 H 10.005421 10.766419 10.616593 9.710372 8.897068 41 H 7.575502 8.410628 8.351954 7.467523 6.546864 42 H 4.047046 4.994112 5.081035 4.178058 2.941396 43 H 4.385968 5.611569 6.095393 5.466933 4.175718 21 22 23 24 25 21 C 0.000000 22 C 1.381060 0.000000 23 C 3.789966 2.424066 0.000000 24 C 3.523366 2.222191 1.405980 0.000000 25 C 4.800628 3.603184 2.553023 1.469212 0.000000 26 C 6.013025 4.724128 3.018813 2.505707 1.401982 27 C 7.213213 5.983276 4.403329 3.775112 2.421591 28 C 7.409434 6.328197 5.212950 4.260702 2.791711 29 C 6.471808 5.550215 4.967858 3.755172 2.422190 30 C 5.105793 4.165882 3.792508 2.476353 1.402932 31 C 8.789449 7.742396 6.617196 5.690449 4.221480 32 H 6.511252 7.733347 9.800442 9.936017 11.271926 33 H 4.623227 5.257898 6.613820 7.217344 8.665806 34 H 3.902332 4.656859 6.334281 6.673201 8.050475 35 H 6.078389 7.199832 9.346714 9.099649 10.168393 36 H 1.084710 2.090654 4.458560 3.864119 4.921238 37 H 4.838981 3.488719 1.082310 2.238660 2.936251 38 H 6.190972 4.835582 2.715443 2.744758 2.168054 39 H 8.147391 6.872365 5.060183 4.653296 3.406630 40 H 6.958961 6.196394 5.914358 4.625286 3.407882 41 H 4.481274 3.780328 4.066111 2.667058 2.150886 42 H 2.683759 3.843617 6.015755 5.832018 7.024808 43 H 2.807630 3.483276 5.161473 5.364700 6.684306 26 27 28 29 30 26 C 0.000000 27 C 1.386791 0.000000 28 C 2.410289 1.401807 0.000000 29 C 2.795672 2.432941 1.402687 0.000000 30 C 2.421232 2.794425 2.409406 1.385632 0.000000 31 C 3.716307 2.449682 1.429770 2.451357 3.716055 32 H 12.406037 13.652538 13.866872 12.869091 11.543656 33 H 9.507571 10.864119 11.430570 10.749639 9.378260 34 H 9.078269 10.363139 10.723964 9.877893 8.523904 35 H 11.450543 12.497482 12.397033 11.229123 10.058931 36 H 6.241555 7.315442 7.307711 6.223823 4.925176 37 H 2.882658 4.213803 5.256588 5.296442 4.308202 38 H 1.084879 2.131496 3.386823 3.880415 3.411754 39 H 2.149983 1.084822 2.159206 3.414609 3.879218 40 H 3.880650 3.414454 2.159851 1.085006 2.149946 41 H 3.400239 3.878953 3.396930 2.147414 1.084604 42 H 8.189623 9.345664 9.488179 8.509124 7.226349 43 H 7.645020 8.907109 9.308177 8.544287 7.222201 31 32 33 34 35 31 C 0.000000 32 H 15.223207 0.000000 33 H 12.851108 4.165188 0.000000 34 H 12.114048 4.941189 3.521653 0.000000 35 H 13.619577 5.502481 6.988506 4.269441 0.000000 36 H 8.625108 6.676194 5.407162 4.530736 5.891295 37 H 6.587733 10.656719 7.235640 7.091982 10.286660 38 H 4.579117 12.406920 9.224792 9.003907 11.734126 39 H 2.671481 14.537841 11.577756 11.190004 13.485141 40 H 2.673428 13.213313 11.388304 10.383816 11.337954 41 H 4.595707 10.798078 8.957230 7.948286 9.159507 42 H 10.812130 4.593520 3.831061 4.507817 6.114647 43 H 10.685147 5.155609 2.776257 4.418937 7.172362 36 37 38 39 40 36 H 0.000000 37 H 5.538358 0.000000 38 H 6.590419 2.220141 0.000000 39 H 8.314362 4.660701 2.456061 0.000000 40 H 6.555262 6.321304 4.965352 4.308364 0.000000 41 H 4.125225 4.791458 4.305428 4.963763 2.482640 42 H 2.688996 6.987320 8.331063 10.258979 8.878752 43 H 3.387089 5.982671 7.561817 9.704392 9.110384 41 42 43 41 H 0.000000 42 H 6.530841 0.000000 43 H 6.755939 1.784410 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401128 0.0577783 0.0549388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0790639516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0342952036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.002969 -0.001703 0.000958 Rot= 1.000000 0.000029 -0.000011 -0.000112 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2143 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1716 194. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105727 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003858 0.000048046 0.000010376 2 9 0.000008947 0.000004393 -0.000000202 3 9 -0.000042944 -0.000049787 -0.000046792 4 8 0.000026251 0.000042664 0.000037313 5 1 -0.000025814 0.000000006 -0.000018865 6 7 0.000021905 0.000008192 -0.000024936 7 7 0.000017568 -0.000001028 -0.000006601 8 7 0.000038892 -0.000007903 -0.000003877 9 7 -0.000001242 0.000009045 0.000012576 10 7 0.000012018 -0.000005487 -0.000015370 11 6 -0.000033508 0.000004660 0.000001383 12 6 -0.000030215 0.000006579 0.000036550 13 6 -0.000026315 0.000011351 -0.000000509 14 6 -0.000051609 -0.000034880 0.000011744 15 6 -0.000006053 -0.000011831 -0.000010332 16 6 0.000015022 -0.000007789 0.000024208 17 6 -0.000008662 0.000041112 -0.000001841 18 6 0.000005891 -0.000050103 -0.000002935 19 6 -0.000035806 0.000022955 -0.000030115 20 6 0.000088310 0.000034869 0.000084374 21 6 0.000023941 -0.000034573 -0.000031259 22 6 0.000000692 -0.000043896 -0.000013311 23 6 0.000001326 -0.000015733 -0.000022308 24 6 -0.000008684 0.000011121 0.000021515 25 6 0.000004004 0.000015688 -0.000015135 26 6 -0.000004283 0.000001021 -0.000001867 27 6 -0.000001080 0.000016977 -0.000005543 28 6 0.000014039 -0.000013570 -0.000025228 29 6 -0.000001427 -0.000007080 0.000017245 30 6 0.000005079 -0.000015894 -0.000011144 31 6 -0.000024504 0.000012567 0.000035034 32 1 0.000003180 -0.000001943 -0.000005608 33 1 0.000005160 -0.000008142 0.000000727 34 1 -0.000007625 -0.000005981 -0.000015363 35 1 -0.000005489 0.000013159 0.000000397 36 1 0.000006333 0.000008117 0.000012557 37 1 0.000003480 -0.000003486 0.000000874 38 1 0.000001364 -0.000007203 -0.000004033 39 1 -0.000000665 -0.000003454 0.000003988 40 1 0.000000257 0.000002435 0.000001064 41 1 0.000000558 0.000003618 -0.000000629 42 1 0.000003215 0.000013238 0.000005675 43 1 0.000012349 -0.000002049 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088310 RMS 0.000022038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080207 RMS 0.000011329 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.02D-08 DEPred=-5.34D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 6.69D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00027 0.00313 0.00519 0.00744 0.01105 Eigenvalues --- 0.01300 0.01529 0.01564 0.01743 0.01795 Eigenvalues --- 0.01822 0.01847 0.02010 0.02023 0.02062 Eigenvalues --- 0.02064 0.02123 0.02127 0.02151 0.02165 Eigenvalues --- 0.02166 0.02185 0.02195 0.02200 0.02226 Eigenvalues --- 0.02236 0.02301 0.02391 0.02469 0.02504 Eigenvalues --- 0.02516 0.02591 0.03459 0.04562 0.05516 Eigenvalues --- 0.05549 0.06225 0.06350 0.06934 0.07622 Eigenvalues --- 0.07940 0.08448 0.09238 0.11997 0.13032 Eigenvalues --- 0.15757 0.15784 0.15862 0.15975 0.16000 Eigenvalues --- 0.16003 0.16006 0.16013 0.16059 0.16107 Eigenvalues --- 0.16405 0.17143 0.20301 0.22039 0.22673 Eigenvalues --- 0.22902 0.23099 0.23665 0.23761 0.23820 Eigenvalues --- 0.24016 0.24254 0.24900 0.24958 0.25005 Eigenvalues --- 0.25127 0.25143 0.25646 0.25899 0.26946 Eigenvalues --- 0.28148 0.29331 0.32739 0.33693 0.34367 Eigenvalues --- 0.34423 0.34913 0.35075 0.35265 0.35300 Eigenvalues --- 0.35316 0.35384 0.35462 0.35601 0.35732 Eigenvalues --- 0.35906 0.36077 0.36360 0.38787 0.40478 Eigenvalues --- 0.40863 0.41142 0.41610 0.42329 0.42779 Eigenvalues --- 0.43425 0.44580 0.44852 0.45361 0.45953 Eigenvalues --- 0.46430 0.46657 0.46762 0.47986 0.48699 Eigenvalues --- 0.49450 0.51279 0.51894 0.52233 0.53801 Eigenvalues --- 0.54363 0.54703 0.56174 0.56665 0.59956 Eigenvalues --- 0.65758 0.78598 1.27711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.90810145D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.78193 -0.73535 0.51728 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00451754 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35928 -0.00004 0.00005 -0.00009 -0.00004 3.35924 R2 3.18231 -0.00001 -0.00012 0.00001 -0.00010 3.18221 R3 2.55205 -0.00001 -0.00001 -0.00001 -0.00001 2.55203 R4 2.60026 -0.00008 0.00003 -0.00007 -0.00004 2.60022 R5 1.82753 0.00003 -0.00006 0.00002 -0.00003 1.82749 R6 2.66620 -0.00004 0.00014 -0.00007 0.00006 2.66627 R7 2.56890 -0.00000 0.00002 -0.00001 0.00001 2.56892 R8 2.49548 0.00003 0.00006 -0.00000 0.00005 2.49553 R9 2.55397 0.00001 0.00003 -0.00001 0.00002 2.55399 R10 2.49499 -0.00000 -0.00001 0.00000 -0.00000 2.49498 R11 2.54399 -0.00001 -0.00005 0.00001 -0.00004 2.54395 R12 2.71901 0.00001 0.00005 -0.00001 0.00004 2.71905 R13 2.53752 0.00001 -0.00003 -0.00001 -0.00004 2.53748 R14 2.52669 -0.00001 0.00006 -0.00001 0.00005 2.52674 R15 2.19764 -0.00002 0.00001 -0.00001 0.00000 2.19765 R16 2.04378 0.00000 0.00001 -0.00000 0.00001 2.04378 R17 2.04016 0.00001 -0.00001 0.00001 -0.00000 2.04016 R18 2.92904 0.00002 -0.00008 0.00000 -0.00007 2.92897 R19 2.05531 0.00001 -0.00001 0.00001 0.00000 2.05532 R20 2.06437 0.00001 -0.00001 0.00001 0.00000 2.06437 R21 2.94852 -0.00001 -0.00015 0.00007 -0.00009 2.94843 R22 2.79033 -0.00004 -0.00003 -0.00004 -0.00007 2.79026 R23 2.64008 -0.00000 -0.00003 0.00001 -0.00002 2.64006 R24 2.63677 -0.00000 0.00005 0.00000 0.00006 2.63683 R25 2.62392 0.00001 0.00001 0.00000 0.00001 2.62393 R26 2.04764 0.00001 0.00002 0.00001 0.00002 2.04766 R27 2.64160 -0.00003 0.00003 -0.00002 0.00001 2.64160 R28 2.61780 -0.00000 0.00004 -0.00002 0.00002 2.61782 R29 2.06101 0.00001 0.00000 0.00001 0.00001 2.06102 R30 2.58834 0.00004 -0.00003 0.00003 0.00000 2.58834 R31 2.60983 -0.00002 0.00000 -0.00001 -0.00001 2.60982 R32 2.04980 0.00001 0.00002 0.00000 0.00002 2.04983 R33 2.65692 0.00002 0.00002 0.00000 0.00003 2.65694 R34 2.04527 0.00000 -0.00001 -0.00000 -0.00001 2.04526 R35 2.77641 -0.00002 0.00001 -0.00001 0.00001 2.77641 R36 2.64936 -0.00000 0.00002 0.00000 0.00002 2.64938 R37 2.65116 -0.00001 0.00001 -0.00000 0.00000 2.65116 R38 2.62066 0.00000 0.00002 -0.00001 0.00001 2.62067 R39 2.05012 0.00001 -0.00002 0.00001 -0.00002 2.05011 R40 2.64903 -0.00001 -0.00001 -0.00000 -0.00002 2.64902 R41 2.05002 0.00000 -0.00001 0.00001 -0.00001 2.05001 R42 2.65069 -0.00001 0.00000 -0.00001 -0.00001 2.65069 R43 2.70187 0.00002 -0.00001 0.00002 0.00000 2.70188 R44 2.61846 0.00001 0.00000 0.00000 0.00001 2.61847 R45 2.05036 0.00000 -0.00002 0.00001 -0.00001 2.05035 R46 2.04961 0.00000 -0.00001 0.00000 -0.00001 2.04960 A1 1.55078 0.00001 -0.00000 0.00000 -0.00000 1.55078 A2 1.90279 -0.00001 0.00002 0.00002 0.00005 1.90284 A3 1.78723 0.00000 0.00004 -0.00003 0.00001 1.78724 A4 1.78474 0.00000 0.00007 -0.00004 0.00003 1.78477 A5 1.91694 0.00000 -0.00003 0.00001 -0.00001 1.91693 A6 2.11045 0.00001 0.00004 -0.00001 0.00003 2.11048 A7 2.24811 -0.00001 -0.00001 -0.00003 -0.00003 2.24808 A8 1.95541 -0.00000 0.00007 -0.00002 0.00006 1.95547 A9 2.01094 -0.00000 -0.00007 0.00004 -0.00003 2.01090 A10 2.15100 -0.00000 0.00002 -0.00003 -0.00001 2.15100 A11 2.12121 0.00001 0.00005 -0.00002 0.00004 2.12125 A12 1.92482 -0.00001 -0.00000 0.00000 0.00000 1.92483 A13 2.21988 -0.00000 0.00008 -0.00003 0.00004 2.21992 A14 2.13848 0.00001 -0.00007 0.00003 -0.00004 2.13844 A15 1.92939 0.00000 -0.00002 -0.00002 -0.00004 1.92934 A16 1.88098 0.00000 -0.00006 0.00004 -0.00002 1.88095 A17 1.91711 -0.00001 0.00006 -0.00005 0.00000 1.91712 A18 1.92899 -0.00000 0.00009 0.00001 0.00010 1.92909 A19 1.88991 0.00001 0.00001 0.00002 0.00003 1.88994 A20 1.91766 -0.00000 -0.00007 0.00001 -0.00006 1.91760 A21 1.82779 0.00002 -0.00005 0.00006 0.00001 1.82780 A22 1.95591 0.00000 0.00005 0.00001 0.00006 1.95597 A23 1.95957 -0.00001 -0.00002 -0.00001 -0.00003 1.95954 A24 1.90623 -0.00001 0.00011 0.00001 0.00012 1.90635 A25 1.93890 -0.00001 0.00009 0.00004 0.00012 1.93903 A26 1.87575 0.00001 -0.00017 -0.00010 -0.00026 1.87549 A27 2.08500 0.00003 0.00015 -0.00002 0.00013 2.08512 A28 2.12778 -0.00003 -0.00006 -0.00000 -0.00006 2.12772 A29 2.06571 0.00001 -0.00008 0.00003 -0.00005 2.06566 A30 2.07225 -0.00001 0.00007 -0.00003 0.00004 2.07229 A31 2.13363 0.00002 0.00004 0.00005 0.00009 2.13372 A32 2.07567 -0.00001 -0.00010 -0.00003 -0.00013 2.07554 A33 2.06535 -0.00001 -0.00002 0.00000 -0.00002 2.06533 A34 2.09052 -0.00001 0.00009 -0.00002 0.00006 2.09058 A35 2.12652 0.00001 -0.00007 0.00002 -0.00004 2.12648 A36 2.07751 0.00000 0.00005 -0.00000 0.00005 2.07756 A37 2.06179 0.00001 -0.00008 0.00003 -0.00005 2.06174 A38 2.14306 -0.00001 0.00003 -0.00003 -0.00000 2.14305 A39 2.07635 -0.00001 -0.00007 0.00001 -0.00007 2.07628 A40 2.04802 -0.00001 -0.00010 0.00003 -0.00007 2.04795 A41 2.08970 0.00002 0.00002 0.00001 0.00003 2.08973 A42 2.14436 -0.00001 0.00008 -0.00003 0.00005 2.14441 A43 2.22094 0.00001 0.00011 -0.00004 0.00007 2.22102 A44 2.04744 0.00000 -0.00007 0.00004 -0.00003 2.04741 A45 2.01477 -0.00002 -0.00003 -0.00000 -0.00004 2.01473 A46 1.96829 0.00001 -0.00004 0.00003 -0.00001 1.96827 A47 2.19493 0.00000 0.00003 -0.00003 -0.00000 2.19493 A48 2.11849 -0.00001 0.00002 0.00001 0.00002 2.11851 A49 1.95195 -0.00000 0.00009 -0.00001 0.00008 1.95202 A50 2.10141 0.00000 -0.00012 -0.00002 -0.00014 2.10127 A51 2.22974 0.00000 0.00004 0.00003 0.00007 2.22981 A52 1.99827 -0.00001 -0.00012 -0.00000 -0.00012 1.99815 A53 2.09936 -0.00001 -0.00001 -0.00004 -0.00004 2.09932 A54 2.18548 0.00001 0.00013 0.00004 0.00017 2.18565 A55 2.12112 -0.00001 0.00007 0.00001 0.00009 2.12121 A56 2.07887 0.00001 -0.00003 -0.00000 -0.00003 2.07884 A57 2.08319 0.00000 -0.00004 -0.00001 -0.00006 2.08313 A58 2.10366 -0.00000 0.00001 0.00000 0.00002 2.10367 A59 2.10848 -0.00000 0.00010 0.00000 0.00011 2.10859 A60 2.07100 0.00000 -0.00011 -0.00001 -0.00012 2.07088 A61 2.08765 0.00000 0.00001 0.00001 0.00002 2.08766 A62 2.10131 -0.00000 -0.00002 0.00000 -0.00002 2.10129 A63 2.09423 -0.00000 0.00002 -0.00001 0.00001 2.09423 A64 2.10037 -0.00000 -0.00001 -0.00001 -0.00002 2.10035 A65 2.09076 0.00000 0.00000 0.00001 0.00002 2.09078 A66 2.09205 -0.00000 0.00000 -0.00000 0.00000 2.09205 A67 2.08672 0.00000 -0.00001 0.00001 -0.00000 2.08672 A68 2.09374 -0.00000 0.00003 -0.00001 0.00002 2.09376 A69 2.10272 -0.00000 -0.00002 -0.00000 -0.00002 2.10270 A70 2.10478 -0.00000 0.00004 0.00000 0.00004 2.10482 A71 2.07932 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09908 -0.00000 -0.00005 -0.00000 -0.00005 2.09903 A73 3.14182 0.00000 0.00002 0.00000 0.00002 3.14184 A74 3.14134 0.00001 0.00024 -0.00002 0.00022 3.14156 D1 -0.00828 0.00000 0.00026 -0.00021 0.00005 -0.00823 D2 3.07513 0.00000 0.00034 -0.00004 0.00029 3.07542 D3 0.00143 -0.00000 -0.00018 0.00022 0.00004 0.00147 D4 3.12953 0.00000 0.00041 0.00019 0.00061 3.13013 D5 -2.88553 0.00001 0.00140 0.00008 0.00148 -2.88405 D6 -0.82115 0.00001 0.00153 0.00013 0.00166 -0.81949 D7 1.29199 0.00002 0.00134 0.00001 0.00134 1.29333 D8 0.00317 0.00001 -0.00001 0.00018 0.00017 0.00335 D9 3.13570 -0.00000 -0.00002 0.00006 0.00004 3.13575 D10 -0.01055 -0.00001 0.00004 -0.00028 -0.00024 -0.01079 D11 3.13041 -0.00000 0.00002 -0.00001 0.00001 3.13042 D12 -0.01166 0.00001 0.00005 -0.00017 -0.00012 -0.01179 D13 -3.03157 0.00001 -0.00000 0.00004 0.00004 -3.03153 D14 0.00524 -0.00001 -0.00003 -0.00001 -0.00003 0.00521 D15 -3.12746 0.00000 -0.00002 0.00011 0.00009 -3.12736 D16 0.01473 0.00000 -0.00006 0.00030 0.00024 0.01497 D17 -3.12627 -0.00000 -0.00004 0.00005 0.00001 -3.12626 D18 3.02228 -0.00000 0.00000 0.00007 0.00007 3.02236 D19 -0.11872 -0.00001 0.00002 -0.00018 -0.00016 -0.11888 D20 1.75550 -0.00001 0.00003 -0.00017 -0.00015 1.75535 D21 -0.35431 -0.00001 -0.00003 -0.00020 -0.00023 -0.35454 D22 -2.44315 0.00000 0.00006 -0.00020 -0.00014 -2.44330 D23 -1.23903 0.00000 -0.00004 0.00008 0.00004 -1.23899 D24 2.93434 0.00000 -0.00009 0.00006 -0.00003 2.93431 D25 0.84550 0.00001 -0.00001 0.00006 0.00005 0.84555 D26 0.01307 -0.00000 -0.00026 0.00014 -0.00013 0.01294 D27 -3.07322 -0.00000 -0.00034 -0.00002 -0.00035 -3.07358 D28 -0.01218 0.00000 0.00012 0.00003 0.00016 -0.01202 D29 3.14142 0.00000 -0.00018 -0.00005 -0.00023 3.14119 D30 1.20716 -0.00000 0.00003 -0.00011 -0.00008 1.20708 D31 -0.89066 -0.00001 -0.00006 -0.00016 -0.00022 -0.89087 D32 -2.95671 -0.00000 0.00003 -0.00007 -0.00004 -2.95675 D33 -2.99502 0.00000 0.00000 -0.00007 -0.00007 -2.99509 D34 1.19035 -0.00000 -0.00009 -0.00012 -0.00021 1.19014 D35 -0.87570 -0.00000 -0.00000 -0.00003 -0.00004 -0.87574 D36 -0.89371 0.00000 -0.00002 -0.00005 -0.00007 -0.89379 D37 -2.99153 -0.00000 -0.00011 -0.00010 -0.00021 -2.99174 D38 1.22560 0.00000 -0.00003 -0.00001 -0.00004 1.22557 D39 -0.08494 -0.00001 0.00022 0.00001 0.00022 -0.08472 D40 -3.12074 -0.00001 0.00009 -0.00000 0.00009 -3.12065 D41 1.93230 0.00001 0.00026 0.00009 0.00034 1.93264 D42 -1.10350 0.00001 0.00013 0.00008 0.00021 -1.10329 D43 -2.24577 -0.00001 0.00033 0.00008 0.00040 -2.24537 D44 1.00162 -0.00001 0.00020 0.00007 0.00027 1.00189 D45 0.14693 -0.00000 -0.00054 -0.00052 -0.00107 0.14586 D46 -3.00381 -0.00000 -0.00047 -0.00036 -0.00083 -3.00464 D47 -1.89330 -0.00001 -0.00053 -0.00061 -0.00114 -1.89444 D48 1.23914 -0.00001 -0.00046 -0.00044 -0.00090 1.23824 D49 2.30552 0.00000 -0.00061 -0.00059 -0.00119 2.30433 D50 -0.84522 0.00000 -0.00054 -0.00042 -0.00096 -0.84617 D51 -3.06559 -0.00000 -0.00020 -0.00001 -0.00021 -3.06581 D52 0.01387 -0.00000 -0.00003 -0.00012 -0.00015 0.01372 D53 -0.02604 -0.00000 -0.00008 -0.00001 -0.00009 -0.02613 D54 3.05343 -0.00001 0.00009 -0.00011 -0.00002 3.05341 D55 0.01723 0.00000 0.00027 -0.00002 0.00025 0.01748 D56 3.10814 0.00001 0.00034 0.00010 0.00044 3.10858 D57 -3.01970 0.00000 0.00014 -0.00002 0.00012 -3.01958 D58 0.07122 0.00001 0.00020 0.00010 0.00030 0.07151 D59 3.13652 -0.00000 -0.00011 -0.00003 -0.00014 3.13638 D60 -0.04803 -0.00000 -0.00009 -0.00008 -0.00017 -0.04820 D61 0.05496 -0.00000 -0.00028 0.00007 -0.00021 0.05475 D62 -3.12959 -0.00000 -0.00026 0.00002 -0.00024 -3.12984 D63 -3.10542 0.00000 0.00018 0.00003 0.00021 -3.10521 D64 0.07849 0.00001 0.00023 0.00007 0.00031 0.07880 D65 0.07974 0.00000 0.00016 0.00009 0.00024 0.07998 D66 -3.01954 0.00000 0.00021 0.00013 0.00034 -3.01919 D67 -0.03516 0.00000 -0.00005 0.00001 -0.00004 -0.03520 D68 3.06204 0.00000 -0.00011 -0.00004 -0.00015 3.06189 D69 3.04975 -0.00000 -0.00007 0.00003 -0.00005 3.04970 D70 -0.04000 -0.00001 -0.00013 -0.00010 -0.00023 -0.04023 D71 0.06199 -0.00000 0.00003 0.00012 0.00015 0.06214 D72 3.14074 0.00000 0.00011 0.00030 0.00041 3.14115 D73 -3.07060 -0.00000 -0.00004 -0.00005 -0.00009 -3.07069 D74 0.00815 0.00000 0.00004 0.00013 0.00017 0.00832 D75 0.00576 -0.00000 0.00008 -0.00020 -0.00012 0.00564 D76 3.13466 -0.00000 0.00040 -0.00011 0.00029 3.13495 D77 -3.12111 -0.00000 -0.00057 -0.00017 -0.00074 -3.12185 D78 0.00779 -0.00000 -0.00025 -0.00008 -0.00033 0.00746 D79 -3.00330 -0.00000 -0.00543 -0.00106 -0.00649 -3.00979 D80 0.13547 -0.00000 -0.00538 -0.00102 -0.00640 0.12907 D81 0.15167 -0.00000 -0.00576 -0.00115 -0.00692 0.14475 D82 -2.99275 -0.00000 -0.00572 -0.00111 -0.00683 -2.99958 D83 -3.14063 0.00000 -0.00012 0.00003 -0.00008 -3.14072 D84 0.01204 0.00000 -0.00052 -0.00004 -0.00056 0.01148 D85 0.00379 -0.00000 -0.00016 -0.00001 -0.00017 0.00361 D86 -3.12672 -0.00000 -0.00057 -0.00009 -0.00065 -3.12738 D87 3.14077 -0.00000 0.00013 -0.00002 0.00011 3.14087 D88 0.00109 -0.00000 0.00004 -0.00004 -0.00001 0.00108 D89 -0.00359 0.00000 0.00017 0.00002 0.00019 -0.00339 D90 3.13992 -0.00000 0.00008 -0.00000 0.00008 3.14000 D91 -0.00148 0.00000 0.00003 0.00000 0.00003 -0.00145 D92 -3.13932 -0.00000 -0.00010 -0.00002 -0.00012 -3.13944 D93 3.12927 0.00000 0.00043 0.00007 0.00050 3.12976 D94 -0.00858 -0.00000 0.00030 0.00005 0.00035 -0.00823 D95 -0.00107 -0.00000 0.00010 0.00001 0.00010 -0.00097 D96 -3.14093 -0.00000 0.00007 -0.00001 0.00007 -3.14086 D97 3.13679 0.00000 0.00022 0.00003 0.00025 3.13704 D98 -0.00307 -0.00000 0.00020 0.00001 0.00021 -0.00286 D99 0.00127 0.00000 -0.00008 0.00000 -0.00008 0.00119 D100 3.14140 0.00000 -0.00000 0.00001 0.00001 3.14140 D101 3.14113 0.00000 -0.00006 0.00002 -0.00005 3.14108 D102 -0.00194 0.00000 0.00002 0.00002 0.00005 -0.00189 D103 0.00108 -0.00000 -0.00005 -0.00001 -0.00007 0.00101 D104 3.14073 -0.00000 0.00004 0.00001 0.00005 3.14078 D105 -3.13904 -0.00000 -0.00013 -0.00002 -0.00016 -3.13920 D106 0.00062 0.00000 -0.00004 -0.00000 -0.00004 0.00057 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.027373 0.000006 NO RMS Displacement 0.004518 0.000004 NO Predicted change in Energy=-9.257253D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180560 5.337548 7.760698 2 9 0 -0.065909 7.400202 1.234191 3 9 0 2.943182 10.139582 4.856927 4 8 0 2.664510 5.910177 5.074847 5 1 0 1.716277 5.731719 5.009835 6 7 0 4.865834 6.189780 1.581282 7 7 0 4.825234 8.208261 2.603321 8 7 0 4.672658 7.213692 3.505622 9 7 0 1.849644 7.718172 8.777604 10 7 0 -0.032129 9.146105 15.999605 11 6 0 4.940424 7.542494 1.469017 12 6 0 4.688293 6.022273 2.879104 13 6 0 4.375318 7.504271 4.883109 14 6 0 2.864951 7.303715 5.167523 15 6 0 2.033566 8.087485 4.105042 16 6 0 1.298099 7.381052 3.150152 17 6 0 0.637601 8.091501 2.156671 18 6 0 0.643192 9.488927 2.121640 19 6 0 1.404903 10.181684 3.048418 20 6 0 2.096818 9.477259 3.997677 21 6 0 2.499162 7.834620 6.495872 22 6 0 2.164059 7.109732 7.622620 23 6 0 1.772690 5.494271 9.386973 24 6 0 1.638341 6.841788 9.765086 25 6 0 1.282424 7.313092 11.110371 26 6 0 1.207793 6.433565 12.199612 27 6 0 0.868789 6.900883 13.460525 28 6 0 0.600779 8.264401 13.644991 29 6 0 0.675272 9.153885 12.562961 30 6 0 1.014666 8.676073 11.307377 31 6 0 0.251788 8.750477 14.943523 32 1 0 5.091789 8.051785 0.526995 33 1 0 4.568147 5.087719 3.406100 34 1 0 1.271986 6.298074 3.125429 35 1 0 0.011253 9.987369 1.385626 36 1 0 2.496356 8.912502 6.617454 37 1 0 1.633821 4.615850 10.003799 38 1 0 1.422916 5.377356 12.076775 39 1 0 0.813638 6.218696 14.302196 40 1 0 0.466425 10.208021 12.712643 41 1 0 1.074886 9.353579 10.462558 42 1 0 4.666100 8.534535 5.075287 43 1 0 4.938893 6.831830 5.533942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203920 0.000000 3 F 5.663303 5.448215 0.000000 4 O 2.788532 4.942266 4.244174 0.000000 5 H 2.817477 4.496167 4.577984 0.967067 0.000000 6 N 6.791332 5.089959 5.479724 4.138720 4.678088 7 N 6.467908 5.143030 3.514379 4.007288 4.646524 8 N 5.275997 5.258156 3.657587 2.862565 3.633056 9 N 2.609784 7.789321 4.736112 4.200388 4.261439 10 N 9.342413 14.868314 11.575783 11.708690 11.640017 11 C 7.215531 5.013857 4.712937 4.565769 5.119709 12 C 5.530600 5.216020 4.889727 2.988235 3.668422 13 C 4.218076 5.748907 2.999427 2.346223 3.198202 14 C 3.325472 4.906154 2.853897 1.410927 1.953328 15 C 4.576853 3.622421 2.367242 2.465620 2.543415 16 C 5.119745 2.351976 3.637151 2.781187 2.520634 17 C 6.431959 1.350478 4.098990 4.169206 3.856509 18 C 7.169130 2.377638 3.632506 5.061087 4.858991 19 C 6.802417 3.631989 2.374612 4.892728 4.873018 20 C 5.595047 4.077794 1.375978 3.769170 3.898506 21 C 2.817208 5.869718 2.862890 2.397943 2.691358 22 C 1.777631 6.772677 4.175653 2.860162 2.987653 23 C 1.683951 8.572098 6.593199 4.422980 4.383936 24 C 2.564042 8.717366 6.055417 4.890733 4.883722 25 C 3.991206 9.968175 7.060645 6.348691 6.317080 26 C 4.674557 11.081388 8.406019 7.290970 7.241825 27 C 6.054154 12.272172 9.424127 8.632827 8.573175 28 C 6.759222 12.458703 9.286185 9.124075 9.067786 29 C 6.316015 11.487636 8.093082 8.399439 8.357310 30 C 5.008392 10.211002 6.889799 7.015455 6.987168 31 C 8.182983 13.779330 10.531506 10.548900 10.485026 32 H 8.256440 5.246574 5.265332 5.582215 6.072285 33 H 4.972475 5.615981 5.501520 2.661764 3.334646 34 H 4.820150 2.565429 4.533008 2.426895 2.017212 35 H 8.183414 2.592743 4.546351 6.105212 5.844019 36 H 3.766567 6.150753 2.191993 3.379625 3.648334 37 H 2.418940 9.356693 7.662658 5.199247 5.117776 38 H 4.382251 11.129695 8.781583 7.131090 7.081897 39 H 6.740629 13.150753 10.446119 9.416203 9.348789 40 H 7.154126 11.828866 8.237189 9.035429 8.996258 41 H 4.964984 9.501571 5.960825 6.588729 6.577343 42 H 4.859019 6.199407 2.364805 3.300548 4.069585 43 H 3.847040 6.622609 3.922044 2.496604 3.445313 6 7 8 9 10 6 N 0.000000 7 N 2.262847 0.000000 8 N 2.188332 1.351515 0.000000 9 N 7.951128 6.871397 6.001475 0.000000 10 N 15.511865 14.280544 13.489583 7.598510 0.000000 11 C 1.359412 1.320288 2.080281 7.937205 15.441367 12 C 1.320577 2.207567 1.346198 6.762123 14.289445 13 C 3.587555 2.428057 1.438859 4.646706 12.070530 14 C 4.255057 3.352020 2.457198 3.772971 11.363163 15 C 4.241744 3.172248 2.843875 4.690742 12.118928 16 C 4.075441 3.663874 3.397354 5.664457 13.038150 17 C 4.671784 4.213003 4.344180 6.741303 13.899192 18 C 5.385821 4.400181 4.829979 6.992350 13.898614 19 C 5.483231 3.973811 4.438044 6.252220 13.071753 20 C 4.930916 3.316449 3.464218 5.099332 12.193784 21 C 5.697353 4.549964 3.748497 2.375234 9.922115 22 C 6.681591 5.786361 4.822193 1.342775 8.896288 23 C 8.424968 7.918440 6.779123 2.307160 7.766605 24 C 8.821365 7.957036 6.966081 1.337093 6.853435 25 C 10.242372 9.258656 8.326810 2.434672 5.384478 26 C 11.233416 10.407892 9.391451 3.711108 4.830655 27 C 12.553822 11.629341 10.661489 4.853842 3.507079 28 C 12.962555 11.822337 10.976839 5.054650 2.592717 29 C 12.122047 10.831012 10.088550 4.215371 3.508703 30 C 10.752213 9.513142 8.739957 2.830992 4.830498 31 C 14.366491 13.171598 12.358453 6.452701 1.162945 32 H 2.151659 2.099206 3.122546 8.871040 16.335658 33 H 2.152468 3.232387 2.130866 6.569824 14.008190 34 H 3.913037 4.067797 3.542241 5.856403 13.249770 35 H 6.166597 5.274696 5.823776 7.947973 14.638237 36 H 6.196020 4.693920 4.160017 2.551648 9.719700 37 H 9.157617 8.823696 7.629523 3.342833 7.697291 38 H 11.075608 10.456391 9.348669 4.067682 5.631094 39 H 13.350759 12.526569 11.508608 5.817461 3.488015 40 H 12.625698 11.189131 10.555929 4.857693 3.490035 41 H 10.161593 8.783193 8.119239 2.472626 5.650435 42 H 4.212581 2.498478 2.051467 4.722926 11.907481 43 H 4.005133 3.239756 2.081053 4.566224 11.815119 11 12 13 14 15 11 C 0.000000 12 C 2.088777 0.000000 13 C 3.460755 2.512032 0.000000 14 C 4.247769 3.194296 1.549942 0.000000 15 C 3.961750 3.579888 2.535612 1.560245 0.000000 16 C 4.014823 3.662399 3.533780 2.555542 1.397059 17 C 4.391874 4.605618 4.663564 3.827130 2.396848 18 C 4.762428 5.380919 5.049092 4.357610 2.798403 19 C 4.686121 5.301888 4.399772 3.860706 2.428444 20 C 4.268902 4.461376 3.141375 2.585123 1.395350 21 C 5.595924 4.599772 2.496016 1.476541 2.448834 22 C 6.764784 5.482268 3.542632 2.560543 3.653271 23 C 8.770620 7.150656 5.576609 4.719204 5.889959 24 C 8.956534 7.575656 5.635923 4.780747 5.808965 25 C 10.314518 9.001106 6.955669 6.149953 7.087915 26 C 11.415249 9.957656 8.044305 7.276923 8.302977 27 C 12.680147 11.283928 9.286113 8.539369 9.502094 28 C 12.946351 11.731975 9.570555 8.827053 9.648566 29 C 11.994319 10.940220 8.682839 7.931604 8.632414 30 C 10.653164 9.569429 7.344272 6.557799 7.297824 31 C 14.317990 13.140619 10.943878 10.222129 11.003952 32 H 1.081524 3.132754 4.448464 5.201242 4.707061 33 H 3.149095 1.079606 2.838742 3.303653 3.988886 34 H 4.213041 3.436262 3.764972 2.778309 2.177530 35 H 5.502825 6.310877 6.119087 5.445028 3.885168 36 H 5.861466 5.208960 2.919172 2.196897 2.684593 37 H 9.609441 7.878394 6.486929 5.668321 6.856193 38 H 11.383549 9.781398 8.061592 7.316289 8.441932 39 H 13.545231 12.063936 10.151722 9.424829 10.438513 40 H 12.391159 11.491003 9.159220 8.433075 9.002411 41 H 9.955209 9.036763 6.741146 5.953459 6.552868 42 H 3.750277 3.336940 1.087626 2.183475 2.841033 43 H 4.126580 2.786816 1.092418 2.158280 3.472657 16 17 18 19 20 16 C 0.000000 17 C 1.388524 0.000000 18 C 2.435134 1.397876 0.000000 19 C 2.804513 2.398506 1.385291 0.000000 20 C 2.397985 2.727442 2.373326 1.369690 0.000000 21 C 3.583590 4.728642 5.031427 4.311734 3.016807 22 C 4.563603 5.759387 6.183396 5.562062 4.330118 23 C 6.533232 7.766034 8.367682 7.892045 6.709230 24 C 6.645595 7.775040 8.149842 7.504867 6.357588 25 C 7.960524 9.010574 9.270391 8.557973 7.479123 26 C 9.099374 10.194828 10.546067 9.890986 8.793531 27 C 10.330472 11.368734 11.632677 10.929915 9.883889 28 C 10.555009 11.489680 11.588308 10.798609 9.837675 29 C 9.598533 10.460447 10.446744 9.597670 8.688468 30 C 8.264245 9.177109 9.229111 8.404139 7.432676 31 C 11.918628 12.809632 12.849092 12.036259 11.124023 32 H 4.660785 4.743123 4.939462 4.948451 4.800777 33 H 4.002261 5.102251 6.035374 6.006873 5.072030 34 H 1.083575 2.134787 3.403603 3.886646 3.398291 35 H 3.400354 2.140359 1.090646 2.178278 3.381213 36 H 3.975341 4.901794 4.896817 3.942094 2.709578 37 H 7.398076 8.640024 9.319691 8.911130 7.740877 38 H 9.149589 10.314638 10.798967 10.227077 9.084887 39 H 11.222917 12.290328 12.613064 11.945810 10.883377 40 H 10.006232 10.767427 10.616858 9.709721 8.896226 41 H 7.577069 8.412599 8.353178 7.467539 6.546322 42 H 4.047234 4.994337 5.081209 4.178122 2.941290 43 H 4.386283 5.611937 6.095655 5.467032 4.175619 21 22 23 24 25 21 C 0.000000 22 C 1.381057 0.000000 23 C 3.789916 2.424010 0.000000 24 C 3.523421 2.222237 1.405995 0.000000 25 C 4.800629 3.603199 2.553149 1.469215 0.000000 26 C 6.013588 4.724458 3.018662 2.505780 1.401993 27 C 7.213624 5.983517 4.403341 3.775178 2.421618 28 C 7.409351 6.328196 5.213225 4.260754 2.791761 29 C 6.471214 5.549957 4.968299 3.755183 2.422225 30 C 5.105131 4.165570 3.792943 2.476335 1.402934 31 C 8.789328 7.742380 6.617496 5.690503 4.221533 32 H 6.511249 7.733496 9.800842 9.936434 11.272301 33 H 4.623078 5.258061 6.614432 7.217841 8.666259 34 H 3.902156 4.656105 6.332752 6.671949 8.049203 35 H 6.077716 7.198296 9.344096 9.097112 10.165544 36 H 1.084721 2.090636 4.458501 3.864147 4.921183 37 H 4.838889 3.488641 1.082305 2.238707 2.936511 38 H 6.192167 4.836312 2.714966 2.744972 2.168121 39 H 8.148061 6.872723 5.060038 4.653358 3.406642 40 H 6.957967 6.195942 5.914883 4.625257 3.407895 41 H 4.480000 3.779735 4.066702 2.667028 2.150888 42 H 2.683946 3.844370 6.017114 5.833261 7.025911 43 H 2.807701 3.484179 5.163308 5.366221 6.685651 26 27 28 29 30 26 C 0.000000 27 C 1.386799 0.000000 28 C 2.410301 1.401799 0.000000 29 C 2.795665 2.432918 1.402683 0.000000 30 C 2.421203 2.794392 2.409402 1.385635 0.000000 31 C 3.716325 2.449688 1.429772 2.451356 3.716056 32 H 12.407822 13.654102 13.867091 12.867973 11.542500 33 H 9.509423 10.865738 11.430932 10.748781 9.377296 34 H 9.075422 10.360510 10.722787 9.878196 8.524399 35 H 11.445677 12.492595 12.393877 11.228020 10.058205 36 H 6.242276 7.315956 7.307499 6.222835 4.924092 37 H 2.882219 4.213740 5.257127 5.297348 4.309070 38 H 1.084870 2.131421 3.386774 3.880401 3.411770 39 H 2.149973 1.084818 2.159198 3.414589 3.879182 40 H 3.880638 3.414438 2.159858 1.085000 2.149931 41 H 3.400221 3.878917 3.396906 2.147385 1.084601 42 H 8.193288 9.348829 9.488922 8.507383 7.224400 43 H 7.649240 8.910737 9.309168 8.542688 7.220342 31 32 33 34 35 31 C 0.000000 32 H 15.223339 0.000000 33 H 12.851415 4.165229 0.000000 34 H 12.112904 4.941483 3.522557 0.000000 35 H 13.616325 5.504142 6.989575 4.269339 0.000000 36 H 8.624834 6.676136 5.406854 4.530844 5.890933 37 H 6.588325 10.657064 7.236197 7.090330 10.283912 38 H 4.579053 12.410101 9.228053 8.999839 11.727986 39 H 2.671496 14.540253 11.580170 11.186443 13.479039 40 H 2.673449 13.211107 11.386543 10.385148 11.338306 41 H 4.595679 10.795628 8.955112 7.950373 9.160988 42 H 10.812718 4.593606 3.830968 4.508183 6.114894 43 H 10.685989 5.155694 2.776164 4.419506 7.172697 36 37 38 39 40 36 H 0.000000 37 H 5.538277 0.000000 38 H 6.591943 2.218469 0.000000 39 H 8.315251 4.660261 2.455925 0.000000 40 H 6.553650 6.322423 4.965332 4.308359 0.000000 41 H 4.123100 4.792593 4.305481 4.963724 2.482575 42 H 2.688667 6.988637 8.337077 10.263548 8.875080 43 H 3.386618 5.984454 7.568768 9.709579 9.106887 41 42 43 41 H 0.000000 42 H 6.526128 0.000000 43 H 6.751372 1.784373 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400293 0.0577812 0.0549489 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1009672824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0562024460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.006011 -0.003473 0.001942 Rot= 1.000000 0.000059 -0.000022 -0.000229 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3201 1002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3170 1090. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105740 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002766 0.000050336 -0.000006902 2 9 0.000003052 0.000008924 0.000002583 3 9 -0.000036719 -0.000034238 -0.000044841 4 8 0.000038697 0.000063822 0.000025029 5 1 -0.000036039 -0.000002215 -0.000010179 6 7 -0.000011613 0.000003305 -0.000011375 7 7 0.000021611 0.000014540 0.000005334 8 7 0.000014824 0.000007335 -0.000007292 9 7 -0.000004819 0.000001076 0.000026098 10 7 0.000005752 -0.000008482 -0.000020619 11 6 -0.000018295 -0.000015292 0.000018915 12 6 0.000009977 -0.000002093 0.000011755 13 6 -0.000010995 0.000014515 -0.000012644 14 6 -0.000047044 -0.000071393 0.000013707 15 6 -0.000010630 0.000023046 -0.000026464 16 6 0.000001923 -0.000027674 0.000019375 17 6 0.000005179 0.000041719 0.000009327 18 6 0.000003309 -0.000047976 -0.000009456 19 6 -0.000034621 0.000019133 -0.000036793 20 6 0.000072544 0.000015493 0.000088079 21 6 0.000020796 -0.000016979 -0.000013045 22 6 -0.000000988 -0.000049912 -0.000016047 23 6 -0.000006934 -0.000019769 0.000003653 24 6 0.000000177 0.000018832 -0.000005846 25 6 0.000004610 0.000007696 -0.000012359 26 6 -0.000007097 0.000007443 0.000010641 27 6 0.000002136 0.000008678 -0.000018397 28 6 0.000005526 -0.000007135 -0.000019598 29 6 0.000001124 -0.000016381 0.000009712 30 6 0.000000189 -0.000003651 -0.000003891 31 6 -0.000011176 0.000015867 0.000039500 32 1 0.000000903 -0.000000977 -0.000002089 33 1 0.000005585 -0.000010850 -0.000005418 34 1 -0.000001272 -0.000003313 -0.000016715 35 1 -0.000001300 0.000014607 0.000001180 36 1 0.000005448 0.000002850 0.000011348 37 1 0.000002672 -0.000001395 0.000000627 38 1 0.000003076 -0.000007429 -0.000004292 39 1 -0.000000941 -0.000003378 0.000006152 40 1 -0.000000456 0.000004530 0.000002510 41 1 0.000001835 0.000001546 -0.000001154 42 1 -0.000003288 0.000011696 0.000007103 43 1 0.000010515 -0.000006458 -0.000007214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088079 RMS 0.000021392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067652 RMS 0.000010786 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.31D-07 DEPred=-9.26D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.40D-02 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00025 0.00297 0.00521 0.00698 0.01114 Eigenvalues --- 0.01295 0.01512 0.01559 0.01683 0.01794 Eigenvalues --- 0.01821 0.01845 0.02007 0.02024 0.02062 Eigenvalues --- 0.02068 0.02123 0.02127 0.02164 0.02166 Eigenvalues --- 0.02167 0.02184 0.02196 0.02200 0.02228 Eigenvalues --- 0.02246 0.02301 0.02400 0.02455 0.02508 Eigenvalues --- 0.02534 0.02992 0.03468 0.04464 0.05515 Eigenvalues --- 0.05553 0.06293 0.06345 0.06968 0.07574 Eigenvalues --- 0.07976 0.08446 0.09233 0.12003 0.13067 Eigenvalues --- 0.15770 0.15780 0.15843 0.15974 0.16000 Eigenvalues --- 0.16003 0.16006 0.16013 0.16062 0.16108 Eigenvalues --- 0.16400 0.17048 0.20035 0.22043 0.22776 Eigenvalues --- 0.22851 0.23048 0.23683 0.23816 0.24008 Eigenvalues --- 0.24169 0.24340 0.24869 0.24967 0.25010 Eigenvalues --- 0.25127 0.25222 0.25657 0.25898 0.27076 Eigenvalues --- 0.27973 0.29226 0.32702 0.33937 0.34408 Eigenvalues --- 0.34667 0.34913 0.35137 0.35269 0.35304 Eigenvalues --- 0.35338 0.35384 0.35502 0.35603 0.35735 Eigenvalues --- 0.35904 0.36212 0.36357 0.38870 0.40579 Eigenvalues --- 0.40773 0.41198 0.41631 0.42328 0.42636 Eigenvalues --- 0.43612 0.44616 0.45251 0.45371 0.46056 Eigenvalues --- 0.46428 0.46709 0.46734 0.48172 0.48544 Eigenvalues --- 0.49288 0.51498 0.52032 0.52258 0.53719 Eigenvalues --- 0.54396 0.54855 0.55936 0.56433 0.59760 Eigenvalues --- 0.63355 0.80139 1.27755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.06250690D-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. 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: 1.32809 0.17199 -0.50008 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00262478 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35924 -0.00004 0.00001 -0.00009 -0.00008 3.35916 R2 3.18221 0.00001 -0.00006 0.00001 -0.00005 3.18216 R3 2.55203 -0.00001 -0.00001 0.00000 -0.00001 2.55203 R4 2.60022 -0.00007 0.00000 -0.00008 -0.00008 2.60014 R5 1.82749 0.00004 -0.00003 0.00002 -0.00000 1.82749 R6 2.66627 -0.00006 0.00006 -0.00008 -0.00002 2.66624 R7 2.56892 -0.00001 0.00001 -0.00001 0.00000 2.56892 R8 2.49553 -0.00000 0.00003 0.00001 0.00003 2.49556 R9 2.55399 -0.00000 0.00001 0.00000 0.00001 2.55401 R10 2.49498 0.00000 -0.00000 0.00000 -0.00000 2.49498 R11 2.54395 0.00001 -0.00002 0.00001 -0.00002 2.54393 R12 2.71905 -0.00000 0.00002 0.00000 0.00003 2.71908 R13 2.53748 0.00001 -0.00003 0.00001 -0.00001 2.53747 R14 2.52674 -0.00002 0.00003 -0.00001 0.00002 2.52676 R15 2.19765 -0.00002 0.00000 -0.00001 -0.00000 2.19764 R16 2.04378 0.00000 0.00000 0.00000 0.00001 2.04379 R17 2.04016 0.00001 -0.00000 0.00000 0.00000 2.04016 R18 2.92897 0.00002 -0.00005 0.00005 0.00000 2.92897 R19 2.05532 0.00001 -0.00000 0.00001 0.00001 2.05532 R20 2.06437 0.00001 -0.00000 0.00001 0.00000 2.06438 R21 2.94843 0.00001 -0.00006 0.00005 -0.00002 2.94842 R22 2.79026 -0.00002 -0.00002 -0.00003 -0.00006 2.79020 R23 2.64006 0.00001 -0.00001 0.00000 -0.00001 2.64005 R24 2.63683 -0.00000 0.00003 -0.00000 0.00003 2.63686 R25 2.62393 0.00001 0.00000 0.00001 0.00001 2.62394 R26 2.04766 0.00000 0.00001 0.00000 0.00001 2.04767 R27 2.64160 -0.00003 0.00001 -0.00003 -0.00002 2.64158 R28 2.61782 -0.00001 0.00002 -0.00001 0.00001 2.61783 R29 2.06102 0.00001 0.00000 0.00001 0.00001 2.06103 R30 2.58834 0.00004 -0.00001 0.00004 0.00003 2.58837 R31 2.60982 -0.00001 0.00000 0.00000 0.00000 2.60982 R32 2.04983 0.00000 0.00001 0.00000 0.00001 2.04984 R33 2.65694 0.00001 0.00001 0.00001 0.00002 2.65697 R34 2.04526 0.00000 -0.00001 0.00000 -0.00000 2.04525 R35 2.77641 -0.00001 0.00001 -0.00001 0.00000 2.77642 R36 2.64938 -0.00000 0.00001 0.00000 0.00001 2.64940 R37 2.65116 -0.00000 0.00000 -0.00001 -0.00000 2.65116 R38 2.62067 -0.00001 0.00001 -0.00001 0.00000 2.62067 R39 2.05011 0.00001 -0.00001 0.00001 -0.00001 2.05010 R40 2.64902 -0.00001 -0.00001 -0.00001 -0.00001 2.64900 R41 2.05001 0.00001 -0.00001 0.00001 0.00000 2.05001 R42 2.65069 -0.00001 -0.00000 -0.00001 -0.00001 2.65068 R43 2.70188 0.00002 -0.00000 0.00002 0.00002 2.70189 R44 2.61847 0.00000 0.00000 0.00001 0.00001 2.61848 R45 2.05035 0.00001 -0.00001 0.00000 -0.00000 2.05035 R46 2.04960 0.00000 -0.00000 0.00000 -0.00000 2.04960 A1 1.55078 0.00001 -0.00000 0.00002 0.00002 1.55080 A2 1.90284 -0.00001 0.00002 -0.00000 0.00002 1.90286 A3 1.78724 -0.00000 0.00001 -0.00001 0.00001 1.78724 A4 1.78477 -0.00001 0.00003 -0.00001 0.00002 1.78479 A5 1.91693 0.00001 -0.00001 0.00001 -0.00000 1.91693 A6 2.11048 -0.00000 0.00002 0.00000 0.00002 2.11050 A7 2.24808 -0.00001 -0.00001 -0.00002 -0.00003 2.24805 A8 1.95547 -0.00000 0.00004 -0.00000 0.00004 1.95550 A9 2.01090 0.00002 -0.00003 0.00002 -0.00001 2.01089 A10 2.15100 -0.00001 0.00000 -0.00001 -0.00001 2.15099 A11 2.12125 -0.00001 0.00002 -0.00000 0.00002 2.12127 A12 1.92483 -0.00001 -0.00000 -0.00000 -0.00000 1.92482 A13 2.21992 -0.00001 0.00003 -0.00003 0.00000 2.21993 A14 2.13844 0.00001 -0.00003 0.00003 -0.00000 2.13843 A15 1.92934 0.00001 -0.00002 0.00005 0.00002 1.92937 A16 1.88095 0.00001 -0.00002 0.00001 -0.00001 1.88094 A17 1.91712 -0.00001 0.00002 -0.00005 -0.00003 1.91709 A18 1.92909 -0.00001 0.00006 -0.00003 0.00002 1.92911 A19 1.88994 0.00001 0.00001 0.00002 0.00003 1.88997 A20 1.91760 0.00000 -0.00003 -0.00000 -0.00004 1.91756 A21 1.82780 0.00002 -0.00001 0.00006 0.00005 1.82785 A22 1.95597 -0.00000 0.00003 -0.00001 0.00002 1.95599 A23 1.95954 -0.00001 -0.00000 -0.00002 -0.00002 1.95952 A24 1.90635 -0.00001 0.00007 -0.00003 0.00004 1.90639 A25 1.93903 -0.00001 0.00007 -0.00005 0.00002 1.93905 A26 1.87549 0.00001 -0.00014 0.00004 -0.00010 1.87538 A27 2.08512 0.00000 0.00008 -0.00004 0.00004 2.08516 A28 2.12772 -0.00001 -0.00003 0.00001 -0.00003 2.12769 A29 2.06566 0.00001 -0.00004 0.00003 -0.00000 2.06565 A30 2.07229 -0.00001 0.00003 -0.00002 0.00001 2.07230 A31 2.13372 0.00002 0.00004 0.00004 0.00008 2.13380 A32 2.07554 -0.00001 -0.00006 -0.00002 -0.00008 2.07546 A33 2.06533 -0.00000 -0.00001 -0.00000 -0.00001 2.06532 A34 2.09058 -0.00002 0.00004 -0.00002 0.00002 2.09060 A35 2.12648 0.00002 -0.00003 0.00002 -0.00001 2.12646 A36 2.07756 0.00000 0.00003 -0.00000 0.00003 2.07759 A37 2.06174 0.00001 -0.00004 0.00003 -0.00000 2.06174 A38 2.14305 -0.00001 0.00001 -0.00003 -0.00003 2.14303 A39 2.07628 -0.00000 -0.00004 0.00001 -0.00003 2.07626 A40 2.04795 0.00000 -0.00005 0.00003 -0.00001 2.04794 A41 2.08973 0.00001 0.00001 0.00001 0.00002 2.08975 A42 2.14441 -0.00001 0.00004 -0.00004 -0.00001 2.14440 A43 2.22102 0.00001 0.00006 0.00001 0.00007 2.22109 A44 2.04741 0.00001 -0.00004 0.00003 -0.00001 2.04740 A45 2.01473 -0.00001 -0.00002 -0.00004 -0.00006 2.01467 A46 1.96827 0.00001 -0.00002 0.00001 -0.00001 1.96826 A47 2.19493 0.00001 0.00001 0.00002 0.00003 2.19495 A48 2.11851 -0.00001 0.00001 -0.00003 -0.00001 2.11850 A49 1.95202 -0.00001 0.00005 -0.00002 0.00002 1.95205 A50 2.10127 0.00001 -0.00008 0.00001 -0.00007 2.10119 A51 2.22981 0.00001 0.00004 0.00002 0.00005 2.22986 A52 1.99815 0.00000 -0.00007 0.00000 -0.00007 1.99808 A53 2.09932 -0.00001 -0.00002 -0.00002 -0.00003 2.09929 A54 2.18565 0.00001 0.00009 0.00001 0.00010 2.18575 A55 2.12121 -0.00000 0.00005 -0.00001 0.00005 2.12126 A56 2.07884 0.00001 -0.00002 0.00001 -0.00001 2.07882 A57 2.08313 -0.00000 -0.00003 -0.00000 -0.00004 2.08310 A58 2.10367 0.00000 0.00001 0.00000 0.00001 2.10368 A59 2.10859 -0.00000 0.00007 -0.00001 0.00005 2.10864 A60 2.07088 0.00000 -0.00007 0.00001 -0.00006 2.07081 A61 2.08766 0.00000 0.00001 0.00000 0.00001 2.08767 A62 2.10129 0.00000 -0.00001 0.00000 -0.00001 2.10128 A63 2.09423 -0.00000 0.00001 -0.00001 -0.00000 2.09423 A64 2.10035 -0.00000 -0.00001 -0.00000 -0.00001 2.10034 A65 2.09078 0.00000 0.00001 0.00001 0.00001 2.09079 A66 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A67 2.08672 0.00000 -0.00000 0.00001 0.00000 2.08672 A68 2.09376 -0.00000 0.00002 -0.00001 0.00001 2.09377 A69 2.10270 -0.00000 -0.00001 -0.00000 -0.00001 2.10269 A70 2.10482 -0.00000 0.00003 -0.00000 0.00002 2.10485 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09903 0.00000 -0.00003 0.00000 -0.00003 2.09901 A73 3.14184 0.00000 0.00001 0.00000 0.00001 3.14186 A74 3.14156 -0.00000 0.00012 0.00002 0.00014 3.14170 D1 -0.00823 0.00000 0.00012 0.00000 0.00012 -0.00811 D2 3.07542 0.00000 0.00020 0.00002 0.00022 3.07563 D3 0.00147 -0.00000 -0.00007 0.00001 -0.00006 0.00140 D4 3.13013 0.00000 0.00031 0.00002 0.00033 3.13046 D5 -2.88405 0.00000 0.00081 0.00015 0.00096 -2.88309 D6 -0.81949 -0.00000 0.00090 0.00015 0.00105 -0.81844 D7 1.29333 0.00001 0.00073 0.00019 0.00092 1.29425 D8 0.00335 0.00000 0.00004 -0.00009 -0.00005 0.00330 D9 3.13575 -0.00000 0.00002 -0.00011 -0.00010 3.13565 D10 -0.01079 0.00001 -0.00007 0.00027 0.00020 -0.01059 D11 3.13042 -0.00000 0.00001 0.00001 0.00002 3.13044 D12 -0.01179 0.00001 -0.00005 0.00029 0.00024 -0.01155 D13 -3.03153 0.00001 -0.00003 0.00037 0.00034 -3.03119 D14 0.00521 -0.00001 0.00001 -0.00013 -0.00012 0.00509 D15 -3.12736 -0.00000 0.00003 -0.00010 -0.00007 -3.12743 D16 0.01497 -0.00001 0.00008 -0.00037 -0.00029 0.01468 D17 -3.12626 -0.00000 0.00001 -0.00012 -0.00012 -3.12638 D18 3.02236 -0.00001 0.00006 -0.00046 -0.00040 3.02196 D19 -0.11888 -0.00001 -0.00001 -0.00021 -0.00022 -0.11910 D20 1.75535 -0.00001 -0.00004 -0.00009 -0.00013 1.75522 D21 -0.35454 -0.00000 -0.00008 -0.00009 -0.00016 -0.35471 D22 -2.44330 0.00000 -0.00003 -0.00006 -0.00010 -2.44339 D23 -1.23899 -0.00000 -0.00001 -0.00000 -0.00002 -1.23900 D24 2.93431 0.00000 -0.00005 0.00000 -0.00005 2.93426 D25 0.84555 0.00000 -0.00001 0.00003 0.00002 0.84557 D26 0.01294 -0.00000 -0.00014 -0.00001 -0.00015 0.01280 D27 -3.07358 -0.00000 -0.00021 -0.00003 -0.00024 -3.07382 D28 -0.01202 0.00000 0.00008 0.00002 0.00010 -0.01193 D29 3.14119 0.00000 -0.00012 0.00003 -0.00009 3.14110 D30 1.20708 -0.00000 -0.00003 0.00012 0.00009 1.20718 D31 -0.89087 -0.00000 -0.00009 0.00011 0.00002 -0.89085 D32 -2.95675 -0.00001 0.00001 0.00011 0.00011 -2.95663 D33 -2.99509 0.00000 -0.00004 0.00014 0.00011 -2.99499 D34 1.19014 0.00000 -0.00009 0.00013 0.00004 1.19018 D35 -0.87574 -0.00000 -0.00000 0.00013 0.00013 -0.87561 D36 -0.89379 0.00000 -0.00004 0.00013 0.00010 -0.89369 D37 -2.99174 0.00000 -0.00010 0.00012 0.00002 -2.99172 D38 1.22557 0.00000 -0.00001 0.00012 0.00011 1.22568 D39 -0.08472 -0.00001 0.00016 -0.00014 0.00002 -0.08470 D40 -3.12065 -0.00001 0.00009 -0.00016 -0.00007 -3.12072 D41 1.93264 0.00001 0.00020 -0.00008 0.00011 1.93275 D42 -1.10329 0.00001 0.00013 -0.00011 0.00002 -1.10327 D43 -2.24537 -0.00001 0.00024 -0.00014 0.00010 -2.24527 D44 1.00189 -0.00001 0.00017 -0.00016 0.00001 1.00190 D45 0.14586 -0.00000 -0.00046 -0.00018 -0.00064 0.14522 D46 -3.00464 -0.00000 -0.00036 -0.00017 -0.00053 -3.00517 D47 -1.89444 -0.00001 -0.00049 -0.00021 -0.00070 -1.89514 D48 1.23824 -0.00001 -0.00039 -0.00020 -0.00059 1.23765 D49 2.30433 0.00000 -0.00053 -0.00017 -0.00070 2.30363 D50 -0.84617 0.00000 -0.00043 -0.00016 -0.00059 -0.84676 D51 -3.06581 0.00000 -0.00011 -0.00002 -0.00013 -3.06594 D52 0.01372 -0.00000 -0.00005 -0.00009 -0.00014 0.01359 D53 -0.02613 -0.00000 -0.00004 0.00000 -0.00004 -0.02617 D54 3.05341 -0.00001 0.00002 -0.00006 -0.00005 3.05336 D55 0.01748 0.00000 0.00014 0.00008 0.00022 0.01770 D56 3.10858 0.00000 0.00021 0.00006 0.00027 3.10885 D57 -3.01958 0.00000 0.00006 0.00006 0.00012 -3.01946 D58 0.07151 0.00000 0.00014 0.00004 0.00017 0.07169 D59 3.13638 -0.00000 -0.00007 -0.00001 -0.00008 3.13630 D60 -0.04820 -0.00000 -0.00008 -0.00003 -0.00010 -0.04831 D61 0.05475 0.00000 -0.00013 0.00005 -0.00008 0.05467 D62 -3.12984 0.00000 -0.00014 0.00004 -0.00010 -3.12994 D63 -3.10521 0.00000 0.00011 -0.00001 0.00010 -3.10511 D64 0.07880 0.00000 0.00015 0.00003 0.00019 0.07899 D65 0.07998 -0.00000 0.00012 0.00001 0.00012 0.08011 D66 -3.01919 0.00000 0.00016 0.00004 0.00021 -3.01898 D67 -0.03520 0.00000 -0.00003 0.00004 0.00001 -0.03520 D68 3.06189 0.00000 -0.00008 -0.00000 -0.00008 3.06181 D69 3.04970 -0.00000 -0.00002 -0.00008 -0.00010 3.04959 D70 -0.04023 -0.00000 -0.00010 -0.00006 -0.00016 -0.04039 D71 0.06214 0.00000 0.00009 0.00003 0.00012 0.06226 D72 3.14115 0.00000 0.00018 0.00005 0.00022 3.14137 D73 -3.07069 0.00000 -0.00000 0.00002 0.00001 -3.07068 D74 0.00832 0.00000 0.00008 0.00004 0.00012 0.00844 D75 0.00564 0.00000 0.00001 -0.00002 -0.00001 0.00563 D76 3.13495 0.00000 0.00023 -0.00003 0.00020 3.13514 D77 -3.12185 -0.00000 -0.00040 -0.00003 -0.00043 -3.12228 D78 0.00746 -0.00000 -0.00019 -0.00004 -0.00023 0.00723 D79 -3.00979 -0.00000 -0.00371 0.00004 -0.00367 -3.01346 D80 0.12907 -0.00000 -0.00367 0.00006 -0.00361 0.12546 D81 0.14475 -0.00000 -0.00394 0.00005 -0.00389 0.14086 D82 -2.99958 -0.00000 -0.00390 0.00007 -0.00383 -3.00340 D83 -3.14072 0.00000 -0.00006 0.00003 -0.00003 -3.14075 D84 0.01148 0.00000 -0.00034 0.00005 -0.00029 0.01119 D85 0.00361 0.00000 -0.00010 0.00001 -0.00009 0.00352 D86 -3.12738 0.00000 -0.00038 0.00003 -0.00035 -3.12773 D87 3.14087 -0.00000 0.00007 -0.00003 0.00004 3.14091 D88 0.00108 -0.00000 0.00001 -0.00003 -0.00003 0.00106 D89 -0.00339 -0.00000 0.00011 -0.00001 0.00010 -0.00329 D90 3.14000 -0.00000 0.00005 -0.00002 0.00003 3.14004 D91 -0.00145 0.00000 0.00002 -0.00000 0.00002 -0.00144 D92 -3.13944 -0.00000 -0.00007 -0.00000 -0.00007 -3.13951 D93 3.12976 -0.00000 0.00029 -0.00001 0.00027 3.13003 D94 -0.00823 -0.00000 0.00020 -0.00001 0.00019 -0.00804 D95 -0.00097 -0.00000 0.00006 -0.00001 0.00005 -0.00092 D96 -3.14086 -0.00000 0.00004 -0.00002 0.00002 -3.14084 D97 3.13704 -0.00000 0.00015 -0.00002 0.00013 3.13717 D98 -0.00286 -0.00000 0.00013 -0.00002 0.00011 -0.00275 D99 0.00119 0.00000 -0.00005 0.00002 -0.00004 0.00115 D100 3.14140 0.00000 0.00000 0.00001 0.00002 3.14142 D101 3.14108 0.00000 -0.00003 0.00002 -0.00001 3.14107 D102 -0.00189 0.00000 0.00002 0.00002 0.00004 -0.00185 D103 0.00101 -0.00000 -0.00004 -0.00000 -0.00004 0.00097 D104 3.14078 0.00000 0.00003 -0.00000 0.00003 3.14081 D105 -3.13920 -0.00000 -0.00009 -0.00000 -0.00009 -3.13929 D106 0.00057 0.00000 -0.00003 0.00000 -0.00002 0.00055 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.015827 0.000006 NO RMS Displacement 0.002625 0.000004 NO Predicted change in Energy=-5.113199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181484 5.337404 7.760859 2 9 0 -0.066530 7.398175 1.235283 3 9 0 2.942229 10.139489 4.856758 4 8 0 2.666168 5.909996 5.075120 5 1 0 1.718087 5.730972 5.009476 6 7 0 4.866070 6.191029 1.580818 7 7 0 4.824719 8.209478 2.602868 8 7 0 4.673147 7.214822 3.505253 9 7 0 1.850065 7.717980 8.777584 10 7 0 -0.032380 9.146785 15.999200 11 6 0 4.939711 7.543791 1.468499 12 6 0 4.689426 6.023406 2.878766 13 6 0 4.375926 7.505198 4.882824 14 6 0 2.865760 7.303657 5.167611 15 6 0 2.033553 8.086836 4.105351 16 6 0 1.298177 7.379932 3.150747 17 6 0 0.636801 8.089952 2.157536 18 6 0 0.641348 9.487374 2.122606 19 6 0 1.402978 10.180657 3.049064 20 6 0 2.095872 9.476666 3.997952 21 6 0 2.499903 7.834438 6.495956 22 6 0 2.164783 7.109536 7.622691 23 6 0 1.773086 5.494120 9.386975 24 6 0 1.638498 6.841633 9.765058 25 6 0 1.282348 7.313049 11.110242 26 6 0 1.203167 6.432931 12.198693 27 6 0 0.864061 6.900423 13.459516 28 6 0 0.600516 8.264704 13.644716 29 6 0 0.679506 9.154765 12.563487 30 6 0 1.018945 8.676772 11.307980 31 6 0 0.251462 8.750970 14.943168 32 1 0 5.090258 8.053161 0.526385 33 1 0 4.570224 5.088776 3.405843 34 1 0 1.272731 6.296932 3.125944 35 1 0 0.008629 9.985404 1.386976 36 1 0 2.496941 8.912322 6.617575 37 1 0 1.634465 4.615658 10.003796 38 1 0 1.414541 5.376031 12.075326 39 1 0 0.805331 6.217745 14.300547 40 1 0 0.474118 10.209503 12.713713 41 1 0 1.082635 9.354752 10.463798 42 1 0 4.666111 8.535646 5.074941 43 1 0 4.940132 6.833132 5.533501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203019 0.000000 3 F 5.663263 5.448166 0.000000 4 O 2.788544 4.942333 4.244113 0.000000 5 H 2.817755 4.495437 4.577867 0.967066 0.000000 6 N 6.791803 5.089906 5.479351 4.138683 4.677301 7 N 6.468414 5.143231 3.514077 4.007367 4.646065 8 N 5.276672 5.258414 3.657365 2.862694 3.632750 9 N 2.609734 7.788576 4.735969 4.200366 4.261955 10 N 9.342528 14.867146 11.575308 11.708735 11.640702 11 C 7.215938 5.013786 4.712525 4.565742 5.118954 12 C 5.531294 5.216335 4.889509 2.988379 3.668011 13 C 4.218767 5.749037 2.999276 2.346257 3.198129 14 C 3.325556 4.906166 2.853843 1.410915 1.953330 15 C 4.576461 3.622416 2.367211 2.465620 2.543040 16 C 5.119110 2.351969 3.637105 2.781244 2.519973 17 C 6.431157 1.350474 4.098951 4.169272 3.855842 18 C 7.168275 2.377643 3.632478 5.061112 4.858388 19 C 6.801778 3.632005 2.374605 4.892759 4.872597 20 C 5.594666 4.077799 1.375937 3.769172 3.898220 21 C 2.817189 5.869547 2.862844 2.397894 2.691734 22 C 1.777588 6.772079 4.175574 2.860140 2.988121 23 C 1.683925 8.570863 6.593119 4.422968 4.384248 24 C 2.564050 8.716302 6.055326 4.890764 4.884205 25 C 3.991238 9.967022 7.060454 6.348717 6.317609 26 C 4.674575 11.078817 8.406362 7.291031 7.241736 27 C 6.054199 12.269704 9.424318 8.632881 8.573223 28 C 6.759314 12.457521 9.285830 9.124119 9.068414 29 C 6.316124 11.487836 8.092173 8.399464 8.358475 30 C 5.008487 10.211380 6.888891 7.015478 6.988397 31 C 8.183091 13.778145 10.531091 10.548949 10.485687 32 H 8.256750 5.246333 5.264877 5.582146 6.071425 33 H 4.973335 5.616417 5.501384 2.662014 3.334477 34 H 4.819644 2.565337 4.533010 2.427071 2.016518 35 H 8.182395 2.592762 4.546332 6.105233 5.843367 36 H 3.766518 6.150861 2.191961 3.379610 3.648779 37 H 2.418866 9.355351 7.662568 5.199190 5.118022 38 H 4.382273 11.126058 8.782487 7.131240 7.081269 39 H 6.740647 13.147421 10.446605 9.416259 9.348480 40 H 7.154244 11.830055 8.235788 9.035427 8.997775 41 H 4.965121 9.503381 5.959261 6.588760 6.579149 42 H 4.859659 6.199573 2.364675 3.300577 4.069561 43 H 3.848177 6.622735 3.921937 2.496639 3.445422 6 7 8 9 10 6 N 0.000000 7 N 2.262838 0.000000 8 N 2.188338 1.351523 0.000000 9 N 7.951183 6.871482 6.001703 0.000000 10 N 15.511964 14.280464 13.489743 7.598474 0.000000 11 C 1.359413 1.320286 2.080299 7.937190 15.441261 12 C 1.320594 2.207564 1.346189 6.762368 14.289742 13 C 3.587551 2.428091 1.438874 4.646979 12.070699 14 C 4.254911 3.352005 2.457229 3.772957 11.363082 15 C 4.241522 3.172240 2.843938 4.690360 12.118382 16 C 4.075295 3.663989 3.397551 5.663935 13.037442 17 C 4.671748 4.213225 4.344454 6.740579 13.898069 18 C 5.385880 4.400485 4.830280 6.991457 13.897113 19 C 5.483237 3.974034 4.438275 6.251449 13.070393 20 C 4.930714 3.316418 3.464250 5.098851 12.192958 21 C 5.697203 4.549897 3.748495 2.375222 9.922013 22 C 6.681679 5.786515 4.822476 1.342769 8.896280 23 C 8.425457 7.918949 6.779810 2.307128 7.766800 24 C 8.821694 7.957385 6.966600 1.337105 6.853472 25 C 10.242651 9.258908 8.327245 2.434659 5.384516 26 C 11.234529 10.409209 9.392977 3.711309 4.830676 27 C 12.554792 11.630445 10.662802 4.853977 3.507099 28 C 12.962744 11.822409 10.977125 5.054627 2.592724 29 C 12.121472 10.830065 10.087822 4.215166 3.508698 30 C 10.751603 9.512163 8.739167 2.830715 4.830501 31 C 14.366639 13.171595 12.358679 6.452676 1.162943 32 H 2.151657 2.099220 3.122571 8.870935 16.335404 33 H 2.152488 3.232386 2.130856 6.570204 14.008712 34 H 3.912891 4.067931 3.542489 5.856085 13.249366 35 H 6.166813 5.275133 5.824169 7.946898 14.636326 36 H 6.195735 4.693656 4.159798 2.551577 9.719430 37 H 9.158145 8.824228 7.630223 3.342825 7.697684 38 H 11.077544 10.458738 9.351247 4.068109 5.631070 39 H 13.352222 12.528296 11.510541 5.817671 3.488044 40 H 12.624529 11.187359 10.554415 4.857368 3.490033 41 H 10.160258 8.781177 8.117414 2.472102 5.650414 42 H 4.212613 2.498537 2.051474 4.723163 11.907508 43 H 4.005183 3.239793 2.081048 4.566787 11.815655 11 12 13 14 15 11 C 0.000000 12 C 2.088795 0.000000 13 C 3.460774 2.512019 0.000000 14 C 4.247631 3.194310 1.549943 0.000000 15 C 3.961520 3.579933 2.535642 1.560235 0.000000 16 C 4.014670 3.662610 3.533882 2.555558 1.397054 17 C 4.391822 4.605926 4.663709 3.827149 2.396854 18 C 4.762489 5.381245 5.049247 4.357601 2.798396 19 C 4.686121 5.302121 4.399906 3.860713 2.428468 20 C 4.268671 4.461402 3.141389 2.585111 1.395366 21 C 5.595754 4.599774 2.496009 1.476509 2.448709 22 C 6.764827 5.482548 3.542962 2.560560 3.652946 23 C 8.771028 7.151362 5.577329 4.719258 5.889446 24 C 8.956781 7.576192 5.636492 4.780811 5.808517 25 C 10.314686 9.001586 6.956140 6.149970 7.087421 26 C 11.416341 9.959054 8.045999 7.277259 8.302236 27 C 12.681063 11.285161 9.287551 8.539619 9.501352 28 C 12.946374 11.732361 9.570858 8.827018 9.648042 29 C 11.993471 10.939776 8.682004 7.931286 8.632148 30 C 10.652297 9.568931 7.343333 6.557461 7.297623 31 C 14.317950 13.140964 10.944117 10.222073 11.003417 32 H 1.081527 3.132773 4.448493 5.201070 4.706759 33 H 3.149115 1.079608 2.838718 3.303744 3.989032 34 H 4.212899 3.436528 3.765150 2.778425 2.177578 35 H 5.503062 6.311318 6.119286 5.445013 3.885157 36 H 5.861142 5.208793 2.918894 2.196867 2.684664 37 H 9.609886 7.879124 6.487635 5.668343 6.855654 38 H 11.385552 9.783695 8.064444 7.316988 8.441098 39 H 13.546696 12.065698 10.153827 9.425237 10.437627 40 H 12.389608 11.489927 9.157521 8.432529 9.002302 41 H 9.953493 9.035459 6.738982 5.952824 6.552991 42 H 3.750341 3.336927 1.087630 2.183494 2.841108 43 H 4.126655 2.786778 1.092420 2.158307 3.472692 16 17 18 19 20 16 C 0.000000 17 C 1.388529 0.000000 18 C 2.435120 1.397866 0.000000 19 C 2.804529 2.398520 1.385296 0.000000 20 C 2.397992 2.727452 2.373326 1.369706 0.000000 21 C 3.583454 4.728459 5.031164 4.311503 3.016650 22 C 4.563157 5.758807 6.182710 5.561493 4.329756 23 C 6.532409 7.764939 8.366479 7.891118 6.708684 24 C 6.644900 7.774064 8.148700 7.503941 6.357051 25 C 7.959792 9.009508 9.269097 8.556887 7.478484 26 C 9.097866 10.192709 10.543851 9.889444 8.792804 27 C 10.329042 11.366678 11.630453 10.928307 9.883096 28 C 10.554286 11.488566 11.586872 10.797345 9.836920 29 C 9.598566 10.460376 10.446247 9.596881 8.687814 30 C 8.264394 9.177200 9.228799 8.403502 7.432100 31 C 11.917909 12.808505 12.847611 12.034937 11.123230 32 H 4.660514 4.742920 4.939402 4.948351 4.800467 33 H 4.002594 5.102660 6.035762 6.007162 5.072138 34 H 1.083582 2.134745 3.403564 3.886669 3.398332 35 H 3.400339 2.140351 1.090651 2.178272 3.381212 36 H 3.975444 4.901873 4.896800 3.942043 2.709569 37 H 7.397201 8.638856 9.318425 8.910168 7.740314 38 H 9.147529 10.311779 10.796184 10.225360 9.084239 39 H 11.221035 12.287647 12.610298 11.943942 10.882534 40 H 10.006791 10.768093 10.617013 9.709225 8.895596 41 H 7.578066 8.413826 8.353909 7.467464 6.545890 42 H 4.047367 4.994520 5.081416 4.178310 2.941352 43 H 4.386382 5.612076 6.095798 5.467158 4.175643 21 22 23 24 25 21 C 0.000000 22 C 1.381058 0.000000 23 C 3.789901 2.423983 0.000000 24 C 3.523451 2.222270 1.406006 0.000000 25 C 4.800616 3.603209 2.553228 1.469216 0.000000 26 C 6.013897 4.724648 3.018598 2.505820 1.402000 27 C 7.213843 5.983656 4.403363 3.775213 2.421635 28 C 7.409289 6.328201 5.213388 4.260785 2.791792 29 C 6.470861 5.549818 4.968548 3.755190 2.422243 30 C 5.104736 4.165396 3.793187 2.476326 1.402934 31 C 8.789250 7.742383 6.617681 5.690542 4.221572 32 H 6.511033 7.733459 9.801142 9.936575 11.272354 33 H 4.623169 5.258462 6.615302 7.218527 8.666907 34 H 3.902161 4.655837 6.332091 6.671456 8.048702 35 H 6.077399 7.197483 9.342641 9.095715 10.163943 36 H 1.084728 2.090605 4.458437 3.864108 4.921074 37 H 4.838850 3.488599 1.082302 2.238744 2.936686 38 H 6.192831 4.836720 2.714725 2.745084 2.168156 39 H 8.148430 6.872930 5.059978 4.653393 3.406653 40 H 6.957387 6.195696 5.915179 4.625245 3.407903 41 H 4.479260 3.779408 4.067032 2.667018 2.150889 42 H 2.683922 3.844667 6.017817 5.833809 7.026340 43 H 2.807784 3.484778 5.164533 5.367209 6.686534 26 27 28 29 30 26 C 0.000000 27 C 1.386801 0.000000 28 C 2.410304 1.401792 0.000000 29 C 2.795654 2.432897 1.402677 0.000000 30 C 2.421184 2.794372 2.409402 1.385639 0.000000 31 C 3.716342 2.449699 1.429780 2.451357 3.716064 32 H 12.408763 13.654868 13.866980 12.867016 11.541545 33 H 9.510943 10.867109 11.431519 10.748600 9.377050 34 H 9.074035 10.359244 10.722340 9.878581 8.524891 35 H 11.442911 12.489800 12.392067 11.227397 10.057812 36 H 6.242605 7.316161 7.307294 6.222196 4.923399 37 H 2.882025 4.213748 5.257460 5.297873 4.309571 38 H 1.084867 2.131380 3.386747 3.880388 3.411775 39 H 2.149970 1.084818 2.159191 3.414571 3.879163 40 H 3.880625 3.414424 2.159857 1.084999 2.149926 41 H 3.400210 3.878896 3.396893 2.147371 1.084599 42 H 8.195197 9.350436 9.489127 8.506154 7.223054 43 H 7.651787 8.912946 9.309859 8.541874 7.219371 31 32 33 34 35 31 C 0.000000 32 H 15.223157 0.000000 33 H 12.851974 4.165249 0.000000 34 H 12.112477 4.941210 3.522988 0.000000 35 H 13.614446 5.504282 6.990060 4.269284 0.000000 36 H 8.624600 6.675780 5.406776 4.531053 5.890872 37 H 6.588695 10.657404 7.237092 7.089597 10.282369 38 H 4.579027 12.411928 9.230427 8.997756 11.724493 39 H 2.671509 14.541558 11.582037 11.184655 13.475545 40 H 2.673455 13.209448 11.385796 10.386111 11.338513 41 H 4.595668 10.793857 8.954136 7.951761 9.161873 42 H 10.812836 4.593697 3.830926 4.508377 6.115147 43 H 10.686607 5.155795 2.776066 4.419692 7.172880 36 37 38 39 40 36 H 0.000000 37 H 5.538202 0.000000 38 H 6.592723 2.217604 0.000000 39 H 8.315670 4.660066 2.455856 0.000000 40 H 6.552663 6.323065 4.965318 4.308349 0.000000 41 H 4.121824 4.793237 4.305509 4.963704 2.482541 42 H 2.688290 6.989335 8.340340 10.265969 8.872736 43 H 3.386359 5.985663 7.572873 9.712692 9.104976 41 42 43 41 H 0.000000 42 H 6.523191 0.000000 43 H 6.748827 1.784354 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399975 0.0577822 0.0549548 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1176144810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0728514082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.003541 -0.002057 0.001161 Rot= 1.000000 0.000035 -0.000012 -0.000134 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3436 1184. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2376 1514. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105745 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001279 0.000041812 -0.000021574 2 9 0.000000061 0.000010129 0.000003651 3 9 -0.000025846 -0.000019754 -0.000033450 4 8 0.000038772 0.000058185 0.000015796 5 1 -0.000032850 -0.000002913 -0.000001716 6 7 0.000009175 -0.000003076 0.000003978 7 7 -0.000010284 0.000021717 0.000008925 8 7 0.000036270 0.000011858 -0.000001967 9 7 -0.000009193 -0.000002373 0.000028278 10 7 0.000000463 -0.000008587 -0.000019301 11 6 -0.000011600 -0.000024892 0.000026301 12 6 -0.000024403 -0.000000362 -0.000011996 13 6 0.000007172 0.000016800 -0.000016754 14 6 -0.000032520 -0.000079618 0.000006448 15 6 -0.000011826 0.000039179 -0.000027543 16 6 -0.000005543 -0.000032988 0.000012990 17 6 0.000010767 0.000031904 0.000013858 18 6 0.000000361 -0.000034065 -0.000009993 19 6 -0.000026797 0.000012247 -0.000032674 20 6 0.000051735 0.000001646 0.000068543 21 6 0.000017105 -0.000003633 0.000001915 22 6 0.000003938 -0.000044651 -0.000012931 23 6 -0.000003912 -0.000017800 0.000018443 24 6 0.000002388 0.000020213 -0.000023170 25 6 0.000003924 0.000001252 -0.000008080 26 6 -0.000007152 0.000009083 0.000014972 27 6 0.000003502 0.000001499 -0.000021853 28 6 -0.000001033 -0.000001780 -0.000012104 29 6 0.000002432 -0.000018087 0.000002857 30 6 -0.000002436 0.000004573 0.000001442 31 6 -0.000000157 0.000014306 0.000033633 32 1 0.000001257 -0.000000365 0.000000925 33 1 0.000003491 -0.000010860 -0.000007278 34 1 0.000002662 -0.000000708 -0.000015246 35 1 0.000001845 0.000012598 0.000001160 36 1 0.000003365 -0.000000226 0.000008584 37 1 0.000001815 -0.000000246 0.000000638 38 1 0.000003652 -0.000006189 -0.000003996 39 1 -0.000000941 -0.000002818 0.000005958 40 1 -0.000000581 0.000004598 0.000002745 41 1 0.000002179 0.000000073 -0.000001147 42 1 -0.000005632 0.000009772 0.000006763 43 1 0.000005656 -0.000007454 -0.000006028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079618 RMS 0.000019326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055993 RMS 0.000009705 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.03D-08 DEPred=-5.11D-08 R= 9.83D-01 Trust test= 9.83D-01 RLast= 7.99D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00028 0.00305 0.00531 0.00637 0.01128 Eigenvalues --- 0.01299 0.01469 0.01560 0.01634 0.01794 Eigenvalues --- 0.01821 0.01847 0.02015 0.02029 0.02062 Eigenvalues --- 0.02076 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02180 0.02195 0.02200 0.02212 0.02234 Eigenvalues --- 0.02257 0.02301 0.02400 0.02445 0.02507 Eigenvalues --- 0.02532 0.03331 0.04057 0.04532 0.05541 Eigenvalues --- 0.05553 0.06295 0.06424 0.06881 0.07507 Eigenvalues --- 0.07985 0.08444 0.09285 0.12008 0.13018 Eigenvalues --- 0.15741 0.15777 0.15812 0.15973 0.16000 Eigenvalues --- 0.16003 0.16006 0.16013 0.16063 0.16108 Eigenvalues --- 0.16358 0.16788 0.19779 0.22044 0.22595 Eigenvalues --- 0.22920 0.23024 0.23683 0.23812 0.24014 Eigenvalues --- 0.24238 0.24362 0.24743 0.24986 0.25010 Eigenvalues --- 0.25114 0.25172 0.25671 0.25897 0.26959 Eigenvalues --- 0.27186 0.29203 0.32800 0.33821 0.34399 Eigenvalues --- 0.34727 0.34910 0.35166 0.35271 0.35306 Eigenvalues --- 0.35355 0.35386 0.35525 0.35568 0.35737 Eigenvalues --- 0.35901 0.36142 0.36457 0.39186 0.40469 Eigenvalues --- 0.40692 0.41191 0.41629 0.42310 0.42418 Eigenvalues --- 0.43594 0.44612 0.45267 0.45478 0.46046 Eigenvalues --- 0.46429 0.46562 0.46798 0.47505 0.48361 Eigenvalues --- 0.48934 0.51436 0.52014 0.52248 0.53466 Eigenvalues --- 0.54223 0.54612 0.55432 0.56403 0.59335 Eigenvalues --- 0.61268 0.73970 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.74530641D-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: 1.33632 -0.48086 0.14454 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044643 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35916 -0.00004 -0.00002 -0.00011 -0.00013 3.35902 R2 3.18216 0.00001 -0.00000 0.00001 0.00001 3.18216 R3 2.55203 -0.00001 -0.00000 -0.00000 -0.00000 2.55202 R4 2.60014 -0.00005 -0.00002 -0.00010 -0.00012 2.60002 R5 1.82749 0.00003 0.00000 0.00002 0.00003 1.82752 R6 2.66624 -0.00006 -0.00002 -0.00008 -0.00010 2.66615 R7 2.56892 -0.00001 -0.00000 -0.00001 -0.00001 2.56891 R8 2.49556 -0.00002 0.00000 0.00001 0.00001 2.49557 R9 2.55401 -0.00001 0.00000 0.00000 0.00000 2.55401 R10 2.49498 0.00000 -0.00000 -0.00000 -0.00000 2.49498 R11 2.54393 0.00002 0.00000 0.00000 0.00000 2.54393 R12 2.71908 -0.00002 0.00000 -0.00001 -0.00001 2.71907 R13 2.53747 0.00001 0.00000 0.00002 0.00003 2.53749 R14 2.52676 -0.00003 0.00000 -0.00001 -0.00001 2.52675 R15 2.19764 -0.00002 -0.00000 -0.00001 -0.00001 2.19764 R16 2.04379 -0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04016 0.00001 0.00000 0.00001 0.00001 2.04017 R18 2.92897 0.00001 0.00001 0.00003 0.00004 2.92901 R19 2.05532 0.00001 0.00000 0.00001 0.00002 2.05534 R20 2.06438 0.00000 0.00000 0.00001 0.00001 2.06439 R21 2.94842 0.00002 0.00001 0.00003 0.00004 2.94846 R22 2.79020 -0.00001 -0.00001 -0.00005 -0.00006 2.79013 R23 2.64005 0.00001 -0.00000 0.00000 0.00000 2.64005 R24 2.63686 -0.00001 0.00000 0.00000 0.00000 2.63686 R25 2.62394 0.00001 0.00000 0.00001 0.00001 2.62395 R26 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R27 2.64158 -0.00003 -0.00001 -0.00004 -0.00004 2.64154 R28 2.61783 -0.00001 -0.00000 -0.00001 -0.00001 2.61782 R29 2.06103 0.00000 0.00000 0.00001 0.00001 2.06104 R30 2.58837 0.00003 0.00001 0.00005 0.00006 2.58843 R31 2.60982 -0.00001 0.00000 -0.00001 -0.00001 2.60981 R32 2.04984 0.00000 0.00000 0.00001 0.00001 2.04985 R33 2.65697 0.00001 0.00000 0.00002 0.00002 2.65698 R34 2.04525 0.00000 -0.00000 0.00001 0.00001 2.04526 R35 2.77642 -0.00000 -0.00000 -0.00001 -0.00001 2.77640 R36 2.64940 -0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 -0.00000 -0.00001 -0.00001 2.65115 R38 2.62067 -0.00001 -0.00000 -0.00000 -0.00000 2.62067 R39 2.05010 0.00001 0.00000 0.00001 0.00001 2.05011 R40 2.64900 -0.00000 -0.00000 -0.00001 -0.00001 2.64899 R41 2.05001 0.00001 0.00000 0.00001 0.00001 2.05002 R42 2.65068 -0.00001 -0.00000 -0.00001 -0.00001 2.65066 R43 2.70189 0.00002 0.00000 0.00002 0.00003 2.70192 R44 2.61848 -0.00000 0.00000 0.00001 0.00001 2.61849 R45 2.05035 0.00001 0.00000 0.00000 0.00001 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55080 0.00000 0.00001 0.00002 0.00003 1.55083 A2 1.90286 -0.00001 -0.00000 -0.00001 -0.00001 1.90284 A3 1.78724 -0.00001 0.00000 -0.00001 -0.00001 1.78723 A4 1.78479 -0.00002 0.00000 -0.00002 -0.00002 1.78477 A5 1.91693 0.00001 0.00000 0.00001 0.00001 1.91693 A6 2.11050 -0.00001 0.00000 -0.00000 -0.00000 2.11050 A7 2.24805 -0.00001 -0.00001 -0.00006 -0.00007 2.24798 A8 1.95550 -0.00000 0.00000 -0.00001 -0.00001 1.95550 A9 2.01089 0.00002 0.00000 0.00002 0.00002 2.01091 A10 2.15099 -0.00001 -0.00000 -0.00002 -0.00002 2.15096 A11 2.12127 -0.00001 0.00000 -0.00000 0.00000 2.12127 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92482 A13 2.21993 -0.00001 -0.00000 -0.00003 -0.00003 2.21989 A14 2.13843 0.00001 0.00001 0.00003 0.00004 2.13847 A15 1.92937 -0.00001 0.00001 -0.00002 -0.00001 1.92935 A16 1.88094 0.00001 -0.00000 0.00004 0.00004 1.88098 A17 1.91709 -0.00001 -0.00001 -0.00003 -0.00004 1.91705 A18 1.92911 -0.00001 -0.00001 -0.00002 -0.00002 1.92909 A19 1.88997 0.00001 0.00001 0.00003 0.00004 1.89001 A20 1.91756 0.00000 -0.00000 0.00000 -0.00000 1.91756 A21 1.82785 0.00001 0.00001 0.00007 0.00008 1.82793 A22 1.95599 0.00000 -0.00000 0.00004 0.00004 1.95603 A23 1.95952 -0.00001 -0.00000 -0.00005 -0.00005 1.95948 A24 1.90639 -0.00001 -0.00000 -0.00006 -0.00006 1.90633 A25 1.93905 -0.00001 -0.00001 -0.00006 -0.00007 1.93898 A26 1.87538 0.00001 0.00000 0.00005 0.00006 1.87544 A27 2.08516 -0.00000 -0.00001 -0.00001 -0.00001 2.08515 A28 2.12769 -0.00000 0.00000 -0.00002 -0.00002 2.12767 A29 2.06565 0.00001 0.00001 0.00003 0.00004 2.06569 A30 2.07230 -0.00002 -0.00000 -0.00002 -0.00003 2.07227 A31 2.13380 0.00002 0.00001 0.00007 0.00008 2.13388 A32 2.07546 -0.00000 -0.00001 -0.00005 -0.00006 2.07540 A33 2.06532 -0.00000 -0.00000 -0.00001 -0.00001 2.06531 A34 2.09060 -0.00002 -0.00000 -0.00001 -0.00001 2.09060 A35 2.12646 0.00002 0.00000 0.00002 0.00002 2.12648 A36 2.07759 -0.00000 0.00000 0.00000 0.00001 2.07760 A37 2.06174 0.00001 0.00001 0.00004 0.00004 2.06178 A38 2.14303 -0.00001 -0.00001 -0.00004 -0.00005 2.14298 A39 2.07626 0.00000 0.00000 0.00001 0.00001 2.07627 A40 2.04794 0.00001 0.00001 0.00002 0.00003 2.04797 A41 2.08975 0.00000 0.00000 0.00002 0.00002 2.08977 A42 2.14440 -0.00001 -0.00001 -0.00004 -0.00005 2.14435 A43 2.22109 -0.00001 0.00001 -0.00000 0.00001 2.22110 A44 2.04740 0.00001 0.00000 0.00005 0.00005 2.04744 A45 2.01467 -0.00000 -0.00001 -0.00004 -0.00006 2.01462 A46 1.96826 0.00001 -0.00000 0.00001 0.00001 1.96828 A47 2.19495 -0.00000 0.00001 0.00002 0.00003 2.19498 A48 2.11850 -0.00001 -0.00001 -0.00003 -0.00004 2.11847 A49 1.95205 -0.00001 -0.00000 -0.00003 -0.00003 1.95202 A50 2.10119 0.00001 -0.00000 0.00001 0.00001 2.10120 A51 2.22986 0.00001 0.00001 0.00001 0.00002 2.22989 A52 1.99808 0.00001 -0.00001 0.00000 -0.00001 1.99808 A53 2.09929 -0.00001 -0.00001 -0.00001 -0.00002 2.09927 A54 2.18575 0.00000 0.00001 0.00001 0.00002 2.18578 A55 2.12126 -0.00000 0.00000 -0.00002 -0.00001 2.12125 A56 2.07882 0.00000 0.00000 0.00001 0.00001 2.07884 A57 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A58 2.10368 0.00000 0.00000 0.00000 0.00000 2.10369 A59 2.10864 -0.00000 0.00000 -0.00002 -0.00002 2.10863 A60 2.07081 0.00000 -0.00000 0.00002 0.00001 2.07083 A61 2.08767 0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10128 0.00000 0.00000 0.00001 0.00001 2.10128 A63 2.09423 -0.00000 -0.00000 -0.00001 -0.00001 2.09422 A64 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A65 2.09079 0.00000 0.00000 0.00001 0.00001 2.09080 A66 2.09205 -0.00000 -0.00000 -0.00001 -0.00001 2.09205 A67 2.08672 0.00000 0.00000 0.00001 0.00001 2.08673 A68 2.09377 -0.00000 -0.00000 -0.00001 -0.00001 2.09377 A69 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10269 A70 2.10485 -0.00000 0.00000 -0.00001 -0.00001 2.10484 A71 2.07933 0.00000 0.00000 0.00001 0.00001 2.07934 A72 2.09901 0.00000 -0.00000 -0.00000 -0.00000 2.09900 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14170 -0.00001 0.00001 0.00002 0.00004 3.14173 D1 -0.00811 -0.00000 0.00003 -0.00002 0.00001 -0.00811 D2 3.07563 -0.00000 0.00003 0.00004 0.00007 3.07571 D3 0.00140 0.00000 -0.00003 0.00003 0.00001 0.00141 D4 3.13046 0.00000 0.00002 0.00002 0.00005 3.13051 D5 -2.88309 -0.00000 0.00011 0.00043 0.00054 -2.88255 D6 -0.81844 -0.00001 0.00011 0.00042 0.00053 -0.81791 D7 1.29425 0.00001 0.00011 0.00048 0.00060 1.29485 D8 0.00330 0.00000 -0.00004 0.00019 0.00015 0.00345 D9 3.13565 0.00000 -0.00004 0.00008 0.00005 3.13570 D10 -0.01059 -0.00001 0.00010 -0.00037 -0.00027 -0.01086 D11 3.13044 0.00000 0.00000 0.00003 0.00004 3.13048 D12 -0.01155 -0.00000 0.00010 -0.00029 -0.00019 -0.01174 D13 -3.03119 0.00000 0.00011 0.00017 0.00028 -3.03091 D14 0.00509 -0.00000 -0.00003 0.00006 0.00002 0.00512 D15 -3.12743 0.00000 -0.00004 0.00016 0.00013 -3.12731 D16 0.01468 0.00001 -0.00013 0.00044 0.00030 0.01498 D17 -3.12638 0.00000 -0.00004 0.00006 0.00002 -3.12637 D18 3.02196 -0.00000 -0.00014 -0.00007 -0.00021 3.02175 D19 -0.11910 -0.00001 -0.00005 -0.00045 -0.00050 -0.11960 D20 1.75522 -0.00001 -0.00002 -0.00030 -0.00032 1.75490 D21 -0.35471 -0.00000 -0.00002 -0.00029 -0.00031 -0.35502 D22 -2.44339 -0.00000 -0.00001 -0.00030 -0.00031 -2.44370 D23 -1.23900 -0.00000 -0.00001 0.00025 0.00024 -1.23876 D24 2.93426 0.00001 -0.00001 0.00026 0.00025 2.93451 D25 0.84557 0.00000 -0.00000 0.00026 0.00025 0.84583 D26 0.01280 0.00000 -0.00003 0.00001 -0.00002 0.01278 D27 -3.07382 0.00000 -0.00003 -0.00006 -0.00009 -3.07390 D28 -0.01193 0.00000 0.00001 0.00002 0.00003 -0.01190 D29 3.14110 0.00000 0.00000 0.00004 0.00004 3.14113 D30 1.20718 -0.00000 0.00004 -0.00011 -0.00007 1.20711 D31 -0.89085 -0.00000 0.00004 -0.00016 -0.00013 -0.89097 D32 -2.95663 -0.00001 0.00004 -0.00016 -0.00011 -2.95675 D33 -2.99499 0.00000 0.00005 -0.00009 -0.00004 -2.99503 D34 1.19018 0.00000 0.00004 -0.00014 -0.00010 1.19007 D35 -0.87561 -0.00000 0.00005 -0.00014 -0.00009 -0.87570 D36 -0.89369 0.00001 0.00004 -0.00007 -0.00003 -0.89373 D37 -2.99172 0.00000 0.00004 -0.00013 -0.00009 -2.99181 D38 1.22568 -0.00000 0.00004 -0.00012 -0.00008 1.22560 D39 -0.08470 -0.00000 -0.00002 -0.00015 -0.00018 -0.08488 D40 -3.12072 -0.00000 -0.00004 -0.00014 -0.00018 -3.12090 D41 1.93275 0.00001 -0.00001 -0.00008 -0.00009 1.93266 D42 -1.10327 0.00001 -0.00002 -0.00007 -0.00009 -1.10336 D43 -2.24527 -0.00000 -0.00002 -0.00016 -0.00018 -2.24545 D44 1.00190 -0.00000 -0.00004 -0.00014 -0.00018 1.00172 D45 0.14522 -0.00000 -0.00006 -0.00041 -0.00047 0.14475 D46 -3.00517 -0.00000 -0.00006 -0.00034 -0.00040 -3.00558 D47 -1.89514 -0.00001 -0.00007 -0.00042 -0.00049 -1.89564 D48 1.23765 -0.00001 -0.00007 -0.00036 -0.00043 1.23722 D49 2.30363 0.00000 -0.00006 -0.00035 -0.00041 2.30322 D50 -0.84676 0.00000 -0.00006 -0.00029 -0.00035 -0.84711 D51 -3.06594 0.00000 -0.00001 -0.00003 -0.00005 -3.06598 D52 0.01359 -0.00000 -0.00002 -0.00012 -0.00015 0.01344 D53 -0.02617 -0.00000 -0.00000 -0.00005 -0.00005 -0.02622 D54 3.05336 -0.00001 -0.00001 -0.00014 -0.00015 3.05321 D55 0.01770 0.00000 0.00004 0.00014 0.00018 0.01788 D56 3.10885 -0.00000 0.00003 0.00009 0.00012 3.10896 D57 -3.01946 0.00000 0.00002 0.00015 0.00018 -3.01928 D58 0.07169 -0.00000 0.00002 0.00011 0.00012 0.07181 D59 3.13630 0.00000 -0.00001 -0.00005 -0.00005 3.13625 D60 -0.04831 0.00000 -0.00001 -0.00002 -0.00002 -0.04833 D61 0.05467 0.00000 0.00000 0.00003 0.00004 0.05471 D62 -3.12994 0.00001 0.00000 0.00007 0.00007 -3.12987 D63 -3.10511 -0.00000 0.00000 0.00006 0.00006 -3.10505 D64 0.07899 0.00000 0.00002 0.00008 0.00010 0.07908 D65 0.08011 -0.00000 0.00001 0.00003 0.00003 0.08014 D66 -3.01898 -0.00000 0.00002 0.00005 0.00007 -3.01892 D67 -0.03520 0.00000 0.00001 0.00003 0.00004 -0.03516 D68 3.06181 0.00000 -0.00001 0.00001 0.00000 3.06181 D69 3.04959 -0.00000 -0.00003 -0.00014 -0.00017 3.04942 D70 -0.04039 0.00000 -0.00002 -0.00009 -0.00011 -0.04050 D71 0.06226 0.00000 0.00002 0.00000 0.00002 0.06227 D72 3.14137 0.00000 0.00002 0.00008 0.00009 3.14146 D73 -3.07068 -0.00000 0.00002 -0.00006 -0.00004 -3.07072 D74 0.00844 0.00000 0.00001 0.00001 0.00003 0.00847 D75 0.00563 -0.00000 0.00002 -0.00003 -0.00002 0.00562 D76 3.13514 -0.00000 0.00002 -0.00006 -0.00003 3.13511 D77 -3.12228 -0.00000 -0.00004 -0.00002 -0.00006 -3.12235 D78 0.00723 -0.00000 -0.00003 -0.00004 -0.00007 0.00715 D79 -3.01346 -0.00000 -0.00030 0.00016 -0.00014 -3.01360 D80 0.12546 0.00000 -0.00029 0.00018 -0.00011 0.12535 D81 0.14086 -0.00000 -0.00031 0.00018 -0.00013 0.14074 D82 -3.00340 0.00000 -0.00030 0.00020 -0.00010 -3.00350 D83 -3.14075 0.00000 0.00000 0.00005 0.00005 -3.14069 D84 0.01119 0.00000 -0.00002 0.00008 0.00006 0.01125 D85 0.00352 0.00000 -0.00000 0.00003 0.00002 0.00355 D86 -3.12773 0.00000 -0.00002 0.00006 0.00003 -3.12769 D87 3.14091 -0.00000 -0.00000 -0.00005 -0.00005 3.14086 D88 0.00106 -0.00000 -0.00001 -0.00004 -0.00005 0.00101 D89 -0.00329 -0.00000 0.00001 -0.00003 -0.00002 -0.00331 D90 3.14004 -0.00000 -0.00000 -0.00002 -0.00002 3.14002 D91 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 0.00000 -0.00001 0.00000 -0.00000 -3.13951 D93 3.13003 -0.00000 0.00002 -0.00003 -0.00001 3.13003 D94 -0.00804 -0.00000 0.00001 -0.00003 -0.00002 -0.00805 D95 -0.00092 -0.00000 0.00000 -0.00003 -0.00003 -0.00095 D96 -3.14084 -0.00000 -0.00000 -0.00003 -0.00004 -3.14087 D97 3.13717 -0.00000 0.00001 -0.00003 -0.00002 3.13715 D98 -0.00275 -0.00000 0.00000 -0.00003 -0.00003 -0.00278 D99 0.00115 0.00000 0.00000 0.00003 0.00003 0.00118 D100 3.14142 0.00000 0.00000 0.00002 0.00003 3.14145 D101 3.14107 0.00000 0.00000 0.00003 0.00004 3.14110 D102 -0.00185 0.00000 0.00001 0.00003 0.00003 -0.00181 D103 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14081 0.00000 0.00000 -0.00001 -0.00000 3.14081 D105 -3.13929 0.00000 -0.00001 0.00000 -0.00000 -3.13929 D106 0.00055 0.00000 -0.00000 -0.00000 -0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002083 0.000006 NO RMS Displacement 0.000446 0.000004 NO Predicted change in Energy=-3.328281D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181229 5.337415 7.760753 2 9 0 -0.066306 7.397904 1.235417 3 9 0 2.942125 10.139511 4.856846 4 8 0 2.666624 5.910041 5.075304 5 1 0 1.718566 5.730959 5.009291 6 7 0 4.865800 6.190986 1.580795 7 7 0 4.824250 8.209582 2.602571 8 7 0 4.673328 7.215007 3.505157 9 7 0 1.850433 7.717963 8.777641 10 7 0 -0.032642 9.146845 15.999072 11 6 0 4.939010 7.543750 1.468265 12 6 0 4.689494 6.023511 2.878813 13 6 0 4.376206 7.505476 4.882727 14 6 0 2.866085 7.303676 5.167690 15 6 0 2.033692 8.086774 4.105485 16 6 0 1.298437 7.379772 3.150856 17 6 0 0.636859 8.089752 2.157742 18 6 0 0.641060 9.487155 2.122950 19 6 0 1.402575 10.180539 3.049422 20 6 0 2.095761 9.476626 3.998199 21 6 0 2.500399 7.834406 6.496065 22 6 0 2.165060 7.109491 7.622722 23 6 0 1.772741 5.494079 9.386855 24 6 0 1.638508 6.841613 9.765028 25 6 0 1.282351 7.313062 11.110189 26 6 0 1.202638 6.432872 12.198546 27 6 0 0.863474 6.900371 13.459349 28 6 0 0.600403 8.264728 13.644631 29 6 0 0.679955 9.154860 12.563511 30 6 0 1.019447 8.676865 11.308012 31 6 0 0.251245 8.751011 14.943065 32 1 0 5.089156 8.053010 0.526025 33 1 0 4.570723 5.088905 3.406039 34 1 0 1.273261 6.296767 3.125839 35 1 0 0.008159 9.985146 1.387442 36 1 0 2.497692 8.912278 6.617839 37 1 0 1.633857 4.615597 10.003592 38 1 0 1.413652 5.375906 12.075104 39 1 0 0.804327 6.217637 14.300310 40 1 0 0.474956 10.209665 12.713808 41 1 0 1.083564 9.354912 10.463915 42 1 0 4.666201 8.536006 5.074738 43 1 0 4.940641 6.833570 5.533381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202572 0.000000 3 F 5.663195 5.448102 0.000000 4 O 2.788395 4.942406 4.244060 0.000000 5 H 2.817708 4.495175 4.577737 0.967080 0.000000 6 N 6.791715 5.089362 5.479406 4.138466 4.676676 7 N 6.468520 5.142516 3.514082 4.007200 4.645552 8 N 5.276932 5.258261 3.657438 2.862719 3.632553 9 N 2.609693 7.788547 4.735855 4.200245 4.262163 10 N 9.342531 14.866924 11.575139 11.708614 11.640889 11 C 7.215863 5.012850 4.712537 4.565465 5.118236 12 C 5.531316 5.216065 4.889516 2.988218 3.667552 13 C 4.219176 5.748943 2.999233 2.346310 3.198121 14 C 3.325536 4.906176 2.853834 1.410865 1.953287 15 C 4.576213 3.622405 2.367177 2.465628 2.542840 16 C 5.118760 2.351969 3.637069 2.781285 2.519698 17 C 6.430721 1.350473 4.098894 4.169324 3.855559 18 C 7.167796 2.377615 3.632445 5.061132 4.858086 19 C 6.801382 3.631980 2.374591 4.892768 4.872341 20 C 5.594389 4.077816 1.375872 3.769160 3.898026 21 C 2.817139 5.869661 2.862808 2.397786 2.691886 22 C 1.777518 6.771989 4.175515 2.859998 2.988265 23 C 1.683927 8.570448 6.593063 4.422841 4.384302 24 C 2.564035 8.716083 6.055229 4.890640 4.884362 25 C 3.991226 9.966805 7.060309 6.348584 6.317776 26 C 4.674577 11.078434 8.406280 7.290897 7.241840 27 C 6.054197 12.269333 9.424218 8.632746 8.573341 28 C 6.759304 12.457306 9.285668 9.123989 9.068592 29 C 6.316106 11.487798 8.091949 8.399342 8.358711 30 C 5.008464 10.211355 6.888655 7.015352 6.988635 31 C 8.183097 13.777930 10.530935 10.548833 10.485876 32 H 8.256621 5.245110 5.264906 5.581838 6.070624 33 H 4.973427 5.616503 5.501435 2.662010 3.334284 34 H 4.819460 2.565275 4.533009 2.427227 2.016390 35 H 8.181854 2.592775 4.546289 6.105264 5.843064 36 H 3.766437 6.151250 2.191967 3.379553 3.649007 37 H 2.418876 9.354821 7.662518 5.199059 5.118031 38 H 4.382268 11.125536 8.782449 7.131089 7.081295 39 H 6.740657 13.146957 10.446545 9.416130 9.348568 40 H 7.154225 11.830148 8.235514 9.035315 8.998052 41 H 4.965101 9.503539 5.958949 6.588653 6.579451 42 H 4.860118 6.199377 2.364560 3.300606 4.069536 43 H 3.848899 6.622724 3.921863 2.496776 3.445604 6 7 8 9 10 6 N 0.000000 7 N 2.262849 0.000000 8 N 2.188341 1.351525 0.000000 9 N 7.951019 6.871446 6.001732 0.000000 10 N 15.511884 14.280550 13.489850 7.598469 0.000000 11 C 1.359409 1.320285 2.080286 7.937043 15.441230 12 C 1.320599 2.207572 1.346191 6.762219 14.289681 13 C 3.587525 2.428090 1.438871 4.647046 12.070840 14 C 4.254733 3.351852 2.457235 3.772921 11.363042 15 C 4.241334 3.171916 2.843950 4.690271 12.118205 16 C 4.074848 3.663408 3.397435 5.663902 13.037292 17 C 4.671416 4.212657 4.344398 6.740479 13.897773 18 C 5.385823 4.400149 4.830357 6.991247 13.896635 19 C 5.483368 3.973941 4.438457 6.251188 13.069882 20 C 4.930759 3.316298 3.464371 5.098641 12.192613 21 C 5.697002 4.549762 3.748440 2.375207 9.921993 22 C 6.681507 5.786485 4.822539 1.342783 8.896288 23 C 8.425394 7.919101 6.780071 2.307128 7.766822 24 C 8.821587 7.957454 6.966745 1.337099 6.853477 25 C 10.242535 9.258962 8.327356 2.434634 5.384528 26 C 11.234496 10.409395 9.393212 3.711292 4.830690 27 C 12.554755 11.630624 10.663016 4.853960 3.507116 28 C 12.962644 11.822479 10.977229 5.054613 2.592734 29 C 12.121299 10.830007 10.087806 4.215151 3.508695 30 C 10.751408 9.512076 8.739131 2.830690 4.830509 31 C 14.366562 13.171686 12.358797 6.452677 1.162939 32 H 2.151642 2.099222 3.122562 8.870781 16.335375 33 H 2.152480 3.232408 2.130882 6.570086 14.008652 34 H 3.912121 4.067210 3.542246 5.856261 13.249469 35 H 6.166824 5.274837 5.824276 7.946643 14.635714 36 H 6.195577 4.693509 4.159676 2.551486 9.719319 37 H 9.158101 8.824423 7.630529 3.342833 7.697740 38 H 11.077554 10.459004 9.351564 4.068079 5.631099 39 H 13.352241 12.528557 11.510832 5.817662 3.488061 40 H 12.624313 11.187216 10.554314 4.857357 3.490015 41 H 10.159998 8.780959 8.117260 2.472085 5.650414 42 H 4.212671 2.498628 2.051505 4.723266 11.907700 43 H 4.005178 3.239846 2.081019 4.566920 11.815899 11 12 13 14 15 11 C 0.000000 12 C 2.088787 0.000000 13 C 3.460746 2.511979 0.000000 14 C 4.247399 3.194151 1.549966 0.000000 15 C 3.961146 3.579813 2.535623 1.560256 0.000000 16 C 4.013947 3.662337 3.533814 2.555568 1.397056 17 C 4.391127 4.605773 4.663651 3.827159 2.396843 18 C 4.762122 5.381261 5.049232 4.357609 2.798381 19 C 4.686052 5.302247 4.399938 3.860733 2.428463 20 C 4.268564 4.461443 3.141377 2.585114 1.395368 21 C 5.595541 4.599564 2.495938 1.476476 2.448750 22 C 6.764667 5.482408 3.543098 2.560533 3.652847 23 C 8.771002 7.151388 5.577716 4.719258 5.889229 24 C 8.956706 7.576130 5.636716 4.780791 5.808357 25 C 10.314605 9.001507 6.956310 6.149927 7.087244 26 C 11.416368 9.959074 8.046317 7.277245 8.302028 27 C 12.681089 11.285169 9.287835 8.539597 9.501143 28 C 12.946320 11.732286 9.571004 8.826973 9.647864 29 C 11.993319 10.939612 8.682004 7.931218 8.632011 30 C 10.652115 9.568747 7.343315 6.557383 7.297485 31 C 14.317921 13.140909 10.944271 10.222041 11.003248 32 H 1.081529 3.132763 4.448476 5.200827 4.706329 33 H 3.149106 1.079612 2.838707 3.303697 3.989106 34 H 4.211916 3.436035 3.765089 2.778508 2.177633 35 H 5.502748 6.311389 6.119282 5.445024 3.885146 36 H 5.860974 5.208577 2.918650 2.196871 2.684897 37 H 9.609887 7.879189 6.488076 5.668342 6.855406 38 H 11.385637 9.783777 8.064867 7.316982 8.440857 39 H 13.546792 12.065770 10.154198 9.425237 10.437407 40 H 12.389395 11.489705 9.157413 8.432447 9.002196 41 H 9.953215 9.035194 6.738810 5.952726 6.552903 42 H 3.750419 3.336953 1.087639 2.183505 2.841015 43 H 4.126685 2.786755 1.092426 2.158359 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388536 0.000000 18 C 2.435118 1.397842 0.000000 19 C 2.804537 2.398500 1.385293 0.000000 20 C 2.398022 2.727471 2.373358 1.369737 0.000000 21 C 3.583550 4.728534 5.031188 4.311485 3.016612 22 C 4.563077 5.758673 6.182504 5.561276 4.329583 23 C 6.532112 7.764523 8.365983 7.890690 6.708399 24 C 6.644737 7.773799 8.148322 7.503563 6.356782 25 C 7.959629 9.009230 9.268679 8.556451 7.478171 26 C 9.097609 10.192306 10.543322 9.888956 8.792485 27 C 10.328797 11.366279 11.629912 10.927796 9.882761 28 C 10.554132 11.488279 11.586419 10.796864 9.836586 29 C 9.598517 10.460227 10.445920 9.596463 8.687497 30 C 8.264350 9.177065 9.228495 8.403103 7.431785 31 C 11.917764 12.808218 12.847148 12.034445 11.122897 32 H 4.659671 4.742024 4.938876 4.948210 4.800321 33 H 4.002630 5.102804 6.035990 6.007418 5.072295 34 H 1.083586 2.134716 3.403533 3.886675 3.398384 35 H 3.400355 2.140361 1.090656 2.178245 3.381232 36 H 3.975771 4.902215 4.897101 3.942254 2.709714 37 H 7.396835 8.638352 9.317845 8.909689 7.740006 38 H 9.147183 10.311277 10.795584 10.224850 9.083918 39 H 11.220741 12.287182 12.609699 11.943408 10.882201 40 H 10.006821 10.768044 10.616774 9.708846 8.895290 41 H 7.578138 8.413839 8.353741 7.467137 6.545596 42 H 4.047225 4.994357 5.081289 4.178235 2.941235 43 H 4.386389 5.612082 6.095814 5.467189 4.175627 21 22 23 24 25 21 C 0.000000 22 C 1.381054 0.000000 23 C 3.789892 2.423971 0.000000 24 C 3.523438 2.222271 1.406016 0.000000 25 C 4.800582 3.603199 2.553246 1.469208 0.000000 26 C 6.013882 4.724641 3.018602 2.505806 1.402002 27 C 7.213825 5.983650 4.403366 3.775201 2.421636 28 C 7.409261 6.328199 5.213399 4.260779 2.791794 29 C 6.470821 5.549816 4.968565 3.755189 2.422239 30 C 5.104683 4.165387 3.793207 2.476325 1.402929 31 C 8.789236 7.742396 6.617706 5.690551 4.221589 32 H 6.510823 7.733283 9.801073 9.936479 11.272259 33 H 4.623016 5.258365 6.615363 7.218490 8.666845 34 H 3.902387 4.655940 6.331990 6.671513 8.048775 35 H 6.077414 7.197244 9.342057 9.095261 10.163435 36 H 1.084732 2.090568 4.458372 3.864020 4.920951 37 H 4.838840 3.488585 1.082305 2.238767 2.936738 38 H 6.192812 4.836697 2.714699 2.745052 2.168150 39 H 8.148426 6.872931 5.059981 4.653385 3.406660 40 H 6.957342 6.195698 5.915202 4.625250 3.407901 41 H 4.479195 3.779407 4.067069 2.667035 2.150892 42 H 2.683861 3.844850 6.018287 5.834099 7.026572 43 H 2.807705 3.485015 5.165180 5.367586 6.686837 26 27 28 29 30 26 C 0.000000 27 C 1.386799 0.000000 28 C 2.410299 1.401787 0.000000 29 C 2.795642 2.432884 1.402670 0.000000 30 C 2.421180 2.794371 2.409407 1.385645 0.000000 31 C 3.716356 2.449716 1.429795 2.451359 3.716079 32 H 12.408771 13.654883 13.866922 12.866864 11.541359 33 H 9.510963 10.867113 11.431450 10.748458 9.376897 34 H 9.074002 10.359231 10.722433 9.878783 8.525094 35 H 11.442263 12.489128 12.391499 11.226985 10.057436 36 H 6.242508 7.316058 7.307177 6.222060 4.923246 37 H 2.882058 4.213779 5.257503 5.297926 4.309629 38 H 1.084870 2.131390 3.386751 3.880380 3.411767 39 H 2.149975 1.084823 2.159185 3.414559 3.879165 40 H 3.880616 3.414412 2.159850 1.085002 2.149932 41 H 3.400211 3.878896 3.396895 2.147376 1.084601 42 H 8.195614 9.350815 9.489329 8.506166 7.223044 43 H 7.652297 8.913401 9.310115 8.541929 7.219408 31 32 33 34 35 31 C 0.000000 32 H 15.223128 0.000000 33 H 12.851921 4.165234 0.000000 34 H 12.112582 4.940089 3.522882 0.000000 35 H 13.613856 5.503791 6.990343 4.269267 0.000000 36 H 8.624496 6.675643 5.406597 4.531466 5.891169 37 H 6.588752 10.657353 7.237189 7.089418 10.281682 38 H 4.579053 12.411987 9.230501 8.997612 11.723763 39 H 2.671520 14.541640 11.582095 11.184586 13.474797 40 H 2.673445 13.209241 11.385607 10.386395 11.338203 41 H 4.595676 10.793580 8.953921 7.952080 9.161662 42 H 10.813045 4.593796 3.830949 4.508263 6.115023 43 H 10.686869 5.155842 2.776019 4.419738 7.172908 36 37 38 39 40 36 H 0.000000 37 H 5.538140 0.000000 38 H 6.592633 2.217593 0.000000 39 H 8.315584 4.660090 2.455878 0.000000 40 H 6.552520 6.323125 4.965312 4.308337 0.000000 41 H 4.121648 4.793310 4.305505 4.963708 2.482544 42 H 2.687968 6.989872 8.340889 10.266455 8.872602 43 H 3.386011 5.986402 7.573544 9.713265 9.104882 41 42 43 41 H 0.000000 42 H 6.522969 0.000000 43 H 6.748656 1.784365 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400160 0.0577834 0.0549565 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1488129775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1040486851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000238 -0.000162 0.000093 Rot= 1.000000 0.000003 0.000000 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3162 2973. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2909 1256. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105749 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000019103 -0.000016665 2 9 -0.000002108 0.000007024 0.000002651 3 9 -0.000009738 -0.000000424 -0.000010460 4 8 0.000019252 0.000036579 0.000001751 5 1 -0.000018905 -0.000003297 -0.000000227 6 7 -0.000020281 -0.000001830 0.000008404 7 7 0.000002400 0.000015358 0.000009002 8 7 -0.000002390 0.000011904 -0.000000599 9 7 -0.000007331 -0.000004104 0.000019852 10 7 -0.000003526 -0.000005527 -0.000010637 11 6 0.000004370 -0.000018894 0.000016848 12 6 0.000018234 -0.000006353 -0.000015837 13 6 0.000009409 0.000010856 -0.000013942 14 6 -0.000008836 -0.000054211 0.000004751 15 6 -0.000009859 0.000035180 -0.000018452 16 6 -0.000009366 -0.000025012 0.000006200 17 6 0.000011843 0.000012461 0.000012121 18 6 -0.000002304 -0.000010433 -0.000006039 19 6 -0.000010735 0.000004819 -0.000016270 20 6 0.000018620 -0.000010290 0.000025761 21 6 0.000004930 0.000007667 0.000009685 22 6 0.000001371 -0.000024689 -0.000005160 23 6 -0.000004371 -0.000010109 0.000020934 24 6 0.000005124 0.000013740 -0.000027142 25 6 0.000002301 -0.000004130 -0.000002352 26 6 -0.000004371 0.000007242 0.000013097 27 6 0.000003078 -0.000005315 -0.000016648 28 6 -0.000005199 0.000002807 -0.000001963 29 6 0.000002532 -0.000012357 -0.000003532 30 6 -0.000003522 0.000009279 0.000005303 31 6 0.000008670 0.000007317 0.000016378 32 1 -0.000000625 0.000000682 0.000002039 33 1 0.000002000 -0.000005759 -0.000006281 34 1 0.000004107 0.000000405 -0.000007268 35 1 0.000003382 0.000006967 0.000000837 36 1 0.000002211 -0.000002148 0.000003902 37 1 0.000000811 0.000001732 -0.000001172 38 1 0.000001551 -0.000004080 -0.000002009 39 1 -0.000000822 -0.000001793 0.000003193 40 1 -0.000000526 0.000002847 0.000001796 41 1 0.000001680 -0.000001110 -0.000000436 42 1 -0.000005213 0.000003132 0.000003797 43 1 0.000001124 -0.000005232 -0.000005212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054211 RMS 0.000011772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032663 RMS 0.000006068 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.41D-08 DEPred=-3.33D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.95D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00030 0.00316 0.00532 0.00660 0.01130 Eigenvalues --- 0.01287 0.01440 0.01563 0.01590 0.01794 Eigenvalues --- 0.01822 0.01850 0.02016 0.02035 0.02062 Eigenvalues --- 0.02072 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02175 0.02195 0.02196 0.02200 0.02243 Eigenvalues --- 0.02255 0.02309 0.02392 0.02436 0.02498 Eigenvalues --- 0.02535 0.03372 0.04332 0.04860 0.05507 Eigenvalues --- 0.05547 0.06408 0.06492 0.07300 0.07491 Eigenvalues --- 0.08011 0.08444 0.09333 0.11973 0.12848 Eigenvalues --- 0.15374 0.15758 0.15806 0.15970 0.15999 Eigenvalues --- 0.16002 0.16005 0.16013 0.16045 0.16082 Eigenvalues --- 0.16136 0.16499 0.19464 0.22039 0.22069 Eigenvalues --- 0.23002 0.23188 0.23564 0.23732 0.23983 Eigenvalues --- 0.24023 0.24283 0.24710 0.24963 0.25006 Eigenvalues --- 0.25125 0.25191 0.25702 0.25893 0.26125 Eigenvalues --- 0.27282 0.29201 0.32824 0.33831 0.34360 Eigenvalues --- 0.34572 0.34908 0.35118 0.35273 0.35306 Eigenvalues --- 0.35372 0.35385 0.35405 0.35563 0.35746 Eigenvalues --- 0.35909 0.36032 0.36438 0.39686 0.40281 Eigenvalues --- 0.40795 0.41285 0.41582 0.41764 0.42340 Eigenvalues --- 0.43651 0.44434 0.44680 0.45402 0.45830 Eigenvalues --- 0.46426 0.46488 0.46906 0.47231 0.48684 Eigenvalues --- 0.48828 0.51499 0.51852 0.52246 0.53294 Eigenvalues --- 0.54020 0.54600 0.55721 0.56408 0.58269 Eigenvalues --- 0.60310 0.69060 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.61074003D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42362 -0.15513 -0.55269 0.28420 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047314 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35902 -0.00002 -0.00007 -0.00003 -0.00010 3.35893 R2 3.18216 0.00001 0.00002 0.00002 0.00004 3.18220 R3 2.55202 -0.00000 0.00000 -0.00000 0.00000 2.55202 R4 2.60002 -0.00001 -0.00006 -0.00001 -0.00007 2.59995 R5 1.82752 0.00002 0.00002 0.00001 0.00003 1.82755 R6 2.66615 -0.00003 -0.00006 -0.00004 -0.00010 2.66604 R7 2.56891 -0.00000 -0.00001 -0.00001 -0.00001 2.56890 R8 2.49557 -0.00002 -0.00000 -0.00002 -0.00002 2.49555 R9 2.55401 -0.00001 -0.00000 -0.00001 -0.00001 2.55400 R10 2.49498 0.00000 -0.00000 0.00000 0.00000 2.49498 R11 2.54393 0.00002 0.00001 0.00002 0.00002 2.54396 R12 2.71907 -0.00001 -0.00001 -0.00002 -0.00002 2.71905 R13 2.53749 0.00000 0.00002 0.00000 0.00002 2.53751 R14 2.52675 -0.00002 -0.00001 -0.00002 -0.00003 2.52672 R15 2.19764 -0.00001 -0.00001 -0.00000 -0.00001 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04017 0.00000 0.00000 0.00000 0.00001 2.04018 R18 2.92901 0.00001 0.00004 0.00001 0.00005 2.92906 R19 2.05534 0.00000 0.00001 0.00000 0.00001 2.05535 R20 2.06439 0.00000 0.00001 -0.00000 0.00000 2.06439 R21 2.94846 0.00002 0.00004 0.00005 0.00008 2.94854 R22 2.79013 0.00001 -0.00002 0.00001 -0.00001 2.79012 R23 2.64005 0.00001 0.00001 0.00001 0.00001 2.64007 R24 2.63686 -0.00000 -0.00001 -0.00002 -0.00002 2.63684 R25 2.62395 -0.00000 0.00001 -0.00000 0.00000 2.62396 R26 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64154 -0.00001 -0.00003 0.00000 -0.00003 2.64151 R28 2.61782 -0.00001 -0.00001 -0.00001 -0.00002 2.61781 R29 2.06104 0.00000 0.00000 -0.00000 0.00000 2.06104 R30 2.58843 0.00001 0.00003 0.00001 0.00004 2.58847 R31 2.60981 -0.00000 -0.00000 -0.00000 -0.00000 2.60981 R32 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R33 2.65698 0.00000 0.00001 -0.00000 0.00000 2.65699 R34 2.04526 -0.00000 0.00000 -0.00001 -0.00000 2.04526 R35 2.77640 0.00000 -0.00001 0.00000 -0.00000 2.77640 R36 2.64940 0.00000 -0.00000 0.00000 0.00000 2.64940 R37 2.65115 0.00001 -0.00001 0.00001 0.00000 2.65115 R38 2.62067 -0.00001 -0.00000 -0.00001 -0.00002 2.62065 R39 2.05011 0.00000 0.00001 0.00001 0.00001 2.05012 R40 2.64899 0.00000 -0.00000 0.00001 0.00000 2.64900 R41 2.05002 0.00000 0.00001 0.00000 0.00001 2.05003 R42 2.65066 -0.00000 -0.00001 -0.00000 -0.00001 2.65065 R43 2.70192 0.00000 0.00002 0.00000 0.00002 2.70194 R44 2.61849 -0.00000 0.00001 -0.00001 -0.00000 2.61849 R45 2.05036 0.00000 0.00000 0.00000 0.00001 2.05037 R46 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55083 -0.00000 0.00002 -0.00000 0.00002 1.55084 A2 1.90284 0.00000 -0.00001 0.00002 0.00000 1.90285 A3 1.78723 -0.00000 -0.00001 -0.00001 -0.00001 1.78722 A4 1.78477 -0.00002 -0.00001 -0.00002 -0.00003 1.78474 A5 1.91693 0.00001 0.00001 0.00001 0.00002 1.91695 A6 2.11050 -0.00001 -0.00000 -0.00001 -0.00002 2.11048 A7 2.24798 0.00000 -0.00003 0.00000 -0.00002 2.24796 A8 1.95550 -0.00000 -0.00001 -0.00001 -0.00002 1.95548 A9 2.01091 0.00002 0.00001 0.00002 0.00003 2.01095 A10 2.15096 -0.00001 -0.00001 -0.00000 -0.00001 2.15095 A11 2.12127 -0.00001 -0.00000 -0.00002 -0.00002 2.12125 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00001 1.92481 A13 2.21989 -0.00001 -0.00002 -0.00002 -0.00005 2.21985 A14 2.13847 0.00001 0.00003 0.00003 0.00005 2.13852 A15 1.92935 0.00000 0.00001 -0.00000 0.00001 1.92937 A16 1.88098 0.00000 0.00002 0.00002 0.00004 1.88102 A17 1.91705 -0.00001 -0.00003 -0.00002 -0.00005 1.91700 A18 1.92909 -0.00001 -0.00003 -0.00002 -0.00005 1.92904 A19 1.89001 0.00000 0.00002 -0.00001 0.00001 1.89002 A20 1.91756 0.00000 0.00001 0.00002 0.00003 1.91759 A21 1.82793 0.00001 0.00004 0.00003 0.00007 1.82800 A22 1.95603 -0.00000 0.00000 -0.00002 -0.00002 1.95601 A23 1.95948 -0.00000 -0.00002 0.00003 0.00001 1.95949 A24 1.90633 -0.00000 -0.00005 -0.00001 -0.00006 1.90627 A25 1.93898 -0.00001 -0.00006 -0.00000 -0.00006 1.93891 A26 1.87544 0.00001 0.00007 -0.00002 0.00005 1.87549 A27 2.08515 -0.00002 -0.00003 -0.00004 -0.00007 2.08507 A28 2.12767 0.00001 0.00000 0.00002 0.00002 2.12768 A29 2.06569 0.00001 0.00003 0.00003 0.00005 2.06574 A30 2.07227 -0.00001 -0.00002 -0.00003 -0.00005 2.07222 A31 2.13388 0.00001 0.00003 0.00001 0.00004 2.13393 A32 2.07540 0.00000 -0.00001 0.00001 -0.00000 2.07540 A33 2.06531 -0.00000 -0.00000 0.00000 0.00000 2.06531 A34 2.09060 -0.00001 -0.00001 -0.00002 -0.00004 2.09056 A35 2.12648 0.00001 0.00002 0.00002 0.00004 2.12652 A36 2.07760 -0.00000 -0.00000 -0.00000 -0.00001 2.07759 A37 2.06178 0.00001 0.00003 0.00002 0.00005 2.06183 A38 2.14298 -0.00001 -0.00003 -0.00001 -0.00004 2.14294 A39 2.07627 0.00000 0.00002 0.00000 0.00002 2.07629 A40 2.04797 0.00001 0.00003 0.00002 0.00005 2.04802 A41 2.08977 -0.00001 0.00001 -0.00001 -0.00000 2.08977 A42 2.14435 -0.00000 -0.00004 -0.00001 -0.00005 2.14430 A43 2.22110 -0.00000 0.00000 -0.00001 -0.00001 2.22109 A44 2.04744 0.00001 0.00003 0.00001 0.00004 2.04748 A45 2.01462 -0.00000 -0.00003 0.00000 -0.00003 2.01459 A46 1.96828 0.00000 0.00001 0.00001 0.00002 1.96830 A47 2.19498 0.00000 0.00002 0.00000 0.00002 2.19500 A48 2.11847 -0.00001 -0.00003 -0.00002 -0.00004 2.11842 A49 1.95202 -0.00001 -0.00003 -0.00002 -0.00005 1.95197 A50 2.10120 0.00000 0.00002 0.00001 0.00003 2.10123 A51 2.22989 0.00000 0.00000 0.00001 0.00002 2.22990 A52 1.99808 0.00001 0.00001 0.00002 0.00003 1.99811 A53 2.09927 -0.00000 -0.00000 -0.00001 -0.00001 2.09926 A54 2.18578 -0.00000 -0.00001 -0.00001 -0.00002 2.18576 A55 2.12125 -0.00000 -0.00002 0.00000 -0.00002 2.12123 A56 2.07884 0.00000 0.00001 0.00000 0.00001 2.07885 A57 2.08310 -0.00000 0.00001 -0.00000 0.00000 2.08310 A58 2.10369 0.00000 -0.00000 0.00000 0.00000 2.10369 A59 2.10863 -0.00000 -0.00002 -0.00001 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3.13051 0.00000 -0.00006 0.00002 -0.00004 3.13047 D5 -2.88255 -0.00000 0.00006 -0.00004 0.00003 -2.88252 D6 -0.81791 -0.00000 0.00004 -0.00005 -0.00001 -0.81792 D7 1.29485 0.00000 0.00012 -0.00007 0.00005 1.29490 D8 0.00345 -0.00001 0.00000 -0.00006 -0.00006 0.00338 D9 3.13570 -0.00000 -0.00002 -0.00003 -0.00005 3.13565 D10 -0.01086 0.00001 0.00001 0.00009 0.00010 -0.01076 D11 3.13048 0.00000 0.00002 0.00001 0.00003 3.13051 D12 -0.01174 0.00000 0.00002 0.00004 0.00006 -0.01168 D13 -3.03091 0.00000 0.00020 0.00005 0.00025 -3.03066 D14 0.00512 0.00000 -0.00001 0.00002 0.00000 0.00512 D15 -3.12731 -0.00000 0.00001 -0.00002 -0.00001 -3.12732 D16 0.01498 -0.00001 -0.00002 -0.00008 -0.00010 0.01488 D17 -3.12637 -0.00000 -0.00003 -0.00001 -0.00004 -3.12641 D18 3.02175 -0.00001 -0.00022 -0.00010 -0.00031 3.02144 D19 -0.11960 -0.00000 -0.00022 -0.00003 -0.00025 -0.11985 D20 1.75490 -0.00000 -0.00013 -0.00003 -0.00016 1.75474 D21 -0.35502 0.00000 -0.00011 -0.00002 -0.00013 -0.35515 D22 -2.44370 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-0.00012 0.00006 -0.00006 -3.12096 D41 1.93266 0.00000 -0.00011 0.00006 -0.00005 1.93261 D42 -1.10336 0.00000 -0.00009 0.00007 -0.00002 -1.10338 D43 -2.24545 -0.00000 -0.00016 0.00003 -0.00013 -2.24558 D44 1.00172 -0.00000 -0.00015 0.00005 -0.00010 1.00162 D45 0.14475 0.00000 -0.00007 -0.00006 -0.00013 0.14462 D46 -3.00558 0.00000 -0.00008 -0.00003 -0.00011 -3.00569 D47 -1.89564 -0.00000 -0.00007 -0.00011 -0.00018 -1.89582 D48 1.23722 -0.00000 -0.00008 -0.00008 -0.00016 1.23706 D49 2.30322 -0.00000 -0.00002 -0.00008 -0.00011 2.30311 D50 -0.84711 -0.00000 -0.00003 -0.00005 -0.00009 -0.84720 D51 -3.06598 0.00000 0.00001 0.00004 0.00005 -3.06594 D52 0.01344 -0.00000 -0.00006 -0.00005 -0.00011 0.01333 D53 -0.02622 0.00000 -0.00001 0.00003 0.00002 -0.02620 D54 3.05321 -0.00000 -0.00007 -0.00007 -0.00014 3.05306 D55 0.01788 -0.00000 0.00006 -0.00013 -0.00007 0.01780 D56 3.10896 -0.00000 -0.00000 -0.00005 -0.00006 3.10891 D57 -3.01928 0.00000 0.00008 -0.00011 -0.00004 -3.01932 D58 0.07181 -0.00000 0.00001 -0.00003 -0.00002 0.07179 D59 3.13625 0.00000 -0.00001 0.00000 -0.00001 3.13624 D60 -0.04833 0.00000 0.00001 -0.00000 0.00001 -0.04832 D61 0.05471 0.00000 0.00005 0.00009 0.00015 0.05485 D62 -3.12987 0.00000 0.00007 0.00009 0.00016 -3.12971 D63 -3.10505 -0.00000 -0.00001 -0.00002 -0.00003 -3.10507 D64 0.07908 -0.00000 0.00000 -0.00004 -0.00004 0.07904 D65 0.08014 -0.00000 -0.00002 -0.00002 -0.00004 0.08010 D66 -3.01892 -0.00000 -0.00001 -0.00004 -0.00006 -3.01897 D67 -0.03516 0.00000 0.00003 0.00002 0.00004 -0.03511 D68 3.06181 0.00000 0.00002 0.00004 0.00006 3.06188 D69 3.04942 -0.00000 -0.00009 0.00009 0.00001 3.04943 D70 -0.04050 0.00000 -0.00002 0.00001 -0.00001 -0.04052 D71 0.06227 0.00000 -0.00000 0.00009 0.00008 0.06236 D72 3.14146 0.00000 -0.00002 0.00008 0.00006 3.14152 D73 -3.07072 0.00000 0.00001 0.00005 0.00006 -3.07066 D74 0.00847 0.00000 -0.00001 0.00005 0.00004 0.00851 D75 0.00562 -0.00000 0.00002 -0.00001 0.00001 0.00562 D76 3.13511 -0.00000 -0.00004 -0.00001 -0.00005 3.13506 D77 -3.12235 -0.00000 0.00007 -0.00002 0.00005 -3.12229 D78 0.00715 -0.00000 0.00000 -0.00001 -0.00001 0.00714 D79 -3.01360 0.00000 0.00080 0.00001 0.00081 -3.01280 D80 0.12535 0.00000 0.00080 0.00002 0.00082 0.12617 D81 0.14074 -0.00000 0.00087 0.00000 0.00087 0.14161 D82 -3.00350 0.00000 0.00087 0.00001 0.00089 -3.00261 D83 -3.14069 0.00000 0.00004 0.00000 0.00004 -3.14065 D84 0.01125 0.00000 0.00011 0.00000 0.00011 0.01137 D85 0.00355 0.00000 0.00003 -0.00000 0.00003 0.00358 D86 -3.12769 0.00000 0.00010 -0.00000 0.00010 -3.12759 D87 3.14086 -0.00000 -0.00004 -0.00000 -0.00004 3.14082 D88 0.00101 -0.00000 -0.00003 -0.00001 -0.00004 0.00097 D89 -0.00331 -0.00000 -0.00004 0.00001 -0.00003 -0.00334 D90 3.14002 -0.00000 -0.00002 -0.00000 -0.00003 3.13999 D91 -0.00143 -0.00000 -0.00000 -0.00000 -0.00001 -0.00144 D92 -3.13951 0.00000 0.00001 -0.00000 0.00001 -3.13950 D93 3.13003 -0.00000 -0.00007 -0.00000 -0.00008 3.12995 D94 -0.00805 -0.00000 -0.00006 0.00000 -0.00005 -0.00811 D95 -0.00095 0.00000 -0.00003 0.00001 -0.00002 -0.00097 D96 -3.14087 0.00000 -0.00003 0.00001 -0.00002 -3.14089 D97 3.13715 -0.00000 -0.00004 0.00001 -0.00004 3.13711 D98 -0.00278 0.00000 -0.00004 0.00000 -0.00004 -0.00282 D99 0.00118 -0.00000 0.00003 -0.00001 0.00002 0.00120 D100 3.14145 -0.00000 0.00001 -0.00001 0.00001 3.14145 D101 3.14110 -0.00000 0.00003 -0.00000 0.00002 3.14113 D102 -0.00181 -0.00000 0.00001 -0.00000 0.00001 -0.00180 D103 0.00097 0.00000 0.00001 -0.00000 0.00001 0.00097 D104 3.14081 0.00000 -0.00001 0.00001 0.00000 3.14081 D105 -3.13929 -0.00000 0.00002 -0.00000 0.00002 -3.13927 D106 0.00055 0.00000 0.00001 0.00001 0.00001 0.00056 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002785 0.000006 NO RMS Displacement 0.000473 0.000004 NO Predicted change in Energy=-1.742417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180899 5.337370 7.760724 2 9 0 -0.066039 7.398217 1.235316 3 9 0 2.942298 10.139507 4.857024 4 8 0 2.666456 5.910035 5.075301 5 1 0 1.718353 5.731091 5.009292 6 7 0 4.865254 6.190935 1.580691 7 7 0 4.824142 8.209493 2.602602 8 7 0 4.673343 7.214871 3.505152 9 7 0 1.850585 7.717928 8.777696 10 7 0 -0.032888 9.146855 15.999012 11 6 0 4.938566 7.543693 1.468242 12 6 0 4.689319 6.023394 2.878741 13 6 0 4.376274 7.505279 4.882733 14 6 0 2.866119 7.303582 5.167739 15 6 0 2.033809 8.086850 4.105531 16 6 0 1.298566 7.379887 3.150854 17 6 0 0.637125 8.089966 2.157718 18 6 0 0.641443 9.487355 2.122924 19 6 0 1.402917 10.180662 3.049476 20 6 0 2.096003 9.476690 3.998315 21 6 0 2.500602 7.834315 6.496151 22 6 0 2.165092 7.109404 7.622759 23 6 0 1.772439 5.494034 9.386856 24 6 0 1.638494 6.841596 9.765039 25 6 0 1.282372 7.313081 11.110197 26 6 0 1.203420 6.433023 12.198716 27 6 0 0.864228 6.900517 13.459503 28 6 0 0.600366 8.264746 13.644619 29 6 0 0.679183 9.154746 12.563343 30 6 0 1.018710 8.676762 11.307850 31 6 0 0.251145 8.751036 14.943044 32 1 0 5.088524 8.052995 0.525996 33 1 0 4.570642 5.088736 3.405902 34 1 0 1.273407 6.296884 3.125716 35 1 0 0.008688 9.985446 1.387358 36 1 0 2.498155 8.912175 6.618032 37 1 0 1.633335 4.615568 10.003563 38 1 0 1.415126 5.376175 12.075388 39 1 0 0.805681 6.217892 14.300601 40 1 0 0.473578 10.209456 12.713520 41 1 0 1.082266 9.354710 10.463629 42 1 0 4.666318 8.535783 5.074839 43 1 0 4.940685 6.833261 5.533296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202553 0.000000 3 F 5.663190 5.448075 0.000000 4 O 2.788406 4.942337 4.244074 0.000000 5 H 2.817684 4.495137 4.577702 0.967097 0.000000 6 N 6.791697 5.088661 5.479356 4.138347 4.676511 7 N 6.468543 5.142130 3.514072 4.007163 4.645488 8 N 5.277043 5.258090 3.657535 2.862789 3.632631 9 N 2.609673 7.788656 4.735774 4.200221 4.262144 10 N 9.342506 14.866928 11.575016 11.708584 11.640800 11 C 7.215810 5.012133 4.712448 4.565325 5.118040 12 C 5.531417 5.215785 4.889588 2.988261 3.667606 13 C 4.219281 5.748849 2.999351 2.346351 3.198172 14 C 3.325521 4.906165 2.853912 1.410809 1.953254 15 C 4.576212 3.622390 2.367170 2.465607 2.542812 16 C 5.118720 2.351971 3.637083 2.781202 2.519631 17 C 6.430685 1.350473 4.098865 4.169241 3.855492 18 C 7.167781 2.377577 3.632428 5.061069 4.858021 19 C 6.801368 3.631942 2.374578 4.892725 4.872275 20 C 5.594363 4.077822 1.375835 3.769130 3.897974 21 C 2.817107 5.869771 2.862821 2.397744 2.691879 22 C 1.777467 6.772059 4.175508 2.859964 2.988232 23 C 1.683950 8.570502 6.593054 4.422876 4.384311 24 C 2.564016 8.716159 6.055141 4.890619 4.884335 25 C 3.991209 9.966881 7.060185 6.348558 6.317737 26 C 4.674579 11.078775 8.406079 7.290887 7.241938 27 C 6.054183 12.269631 9.424016 8.632724 8.573398 28 C 6.759277 12.457358 9.285537 9.123958 9.068526 29 C 6.316063 11.487599 8.091897 8.399296 8.358527 30 C 5.008425 10.211136 6.888612 7.015306 6.988441 31 C 8.183079 13.777972 10.530810 10.548809 10.485809 32 H 8.256525 5.244176 5.264752 5.581654 6.070357 33 H 4.973648 5.616400 5.501594 2.662208 3.334521 34 H 4.819493 2.565279 4.533031 2.427163 2.016422 35 H 8.181865 2.592769 4.546249 6.105213 5.843021 36 H 3.766381 6.151486 2.191976 3.379525 3.649031 37 H 2.418915 9.354847 7.662516 5.199111 5.118043 38 H 4.382264 11.126080 8.782162 7.131062 7.081498 39 H 6.740662 13.147423 10.446308 9.416126 9.348709 40 H 7.154184 11.829768 8.235533 9.035271 8.997796 41 H 4.965049 9.503064 5.958997 6.588591 6.579134 42 H 4.860158 6.199289 2.364660 3.300606 4.069532 43 H 3.849097 6.622619 3.922009 2.496843 3.445691 6 7 8 9 10 6 N 0.000000 7 N 2.262868 0.000000 8 N 2.188339 1.351521 0.000000 9 N 7.950901 6.871351 6.001729 0.000000 10 N 15.511842 14.280518 13.489911 7.598468 0.000000 11 C 1.359403 1.320286 2.080257 7.936882 15.441138 12 C 1.320589 2.207591 1.346204 6.762214 14.289744 13 C 3.587490 2.428065 1.438859 4.647049 12.070921 14 C 4.254578 3.351783 2.457259 3.772901 11.363027 15 C 4.241037 3.171718 2.843930 4.690288 12.118158 16 C 4.074344 3.663128 3.397333 5.663952 13.037259 17 C 4.670798 4.212282 4.344241 6.740550 13.897747 18 C 5.385256 4.399771 4.830212 6.991344 13.896636 19 C 5.482977 3.973662 4.438383 6.251238 13.069843 20 C 4.930501 3.316103 3.464349 5.098623 12.192526 21 C 5.696843 4.549650 3.748411 2.375188 9.921981 22 C 6.681395 5.786425 4.822564 1.342794 8.896288 23 C 8.425401 7.919135 6.780189 2.307138 7.766783 24 C 8.821502 7.957386 6.966766 1.337081 6.853478 25 C 10.242448 9.258879 8.327366 2.434610 5.384529 26 C 11.234326 10.409172 9.393066 3.711223 4.830693 27 C 12.554597 11.630418 10.662892 4.853903 3.507130 28 C 12.962574 11.822414 10.977257 5.054601 2.592739 29 C 12.121304 10.830076 10.087976 4.215181 3.508693 30 C 10.751412 9.512149 8.739311 2.830735 4.830512 31 C 14.366509 13.171638 12.358843 6.452676 1.162935 32 H 2.151627 2.099210 3.122531 8.870573 16.335226 33 H 2.152448 3.232441 2.130927 6.570200 14.008828 34 H 3.911482 4.066871 3.542067 5.856397 13.249547 35 H 6.166192 5.274412 5.824099 7.946781 14.635758 36 H 6.195410 4.693362 4.159603 2.551416 9.719261 37 H 9.158158 8.824498 7.630686 3.342841 7.697680 38 H 11.077268 10.458620 9.351241 4.067948 5.631128 39 H 13.352040 12.528275 11.510625 5.817595 3.488069 40 H 12.624390 11.187400 10.554601 4.857424 3.489998 41 H 10.160072 8.781167 8.117582 2.472194 5.650419 42 H 4.212714 2.498665 2.051529 4.723176 11.907708 43 H 4.005166 3.239840 2.080977 4.567000 11.816106 11 12 13 14 15 11 C 0.000000 12 C 2.088765 0.000000 13 C 3.460693 2.511965 0.000000 14 C 4.247230 3.194128 1.549993 0.000000 15 C 3.960798 3.579749 2.535629 1.560299 0.000000 16 C 4.013429 3.662148 3.533754 2.555557 1.397064 17 C 4.390465 4.605527 4.663562 3.827146 2.396813 18 C 4.761480 5.381039 5.049172 4.357630 2.798361 19 C 4.685586 5.302120 4.399928 3.860776 2.428442 20 C 4.268244 4.461388 3.141384 2.585155 1.395356 21 C 5.595354 4.599519 2.495902 1.476468 2.448823 22 C 6.764528 5.482413 3.543132 2.560521 3.652879 23 C 8.770969 7.151502 5.577830 4.719274 5.889261 24 C 8.956576 7.576153 5.636739 4.780760 5.808353 25 C 10.314466 9.001525 6.956326 6.149890 7.087222 26 C 11.416127 9.958977 8.046138 7.277161 8.302067 27 C 12.680861 11.285088 9.287690 8.539519 9.501163 28 C 12.946198 11.732320 9.571046 8.826946 9.647829 29 C 11.993294 10.939748 8.682223 7.931233 8.631918 30 C 10.652089 9.568888 7.343551 6.557401 7.297385 31 C 14.317816 13.140960 10.944334 10.222025 11.003214 32 H 1.081528 3.132739 4.448421 5.200623 4.705901 33 H 3.149080 1.079615 2.838748 3.303787 3.989196 34 H 4.211311 3.435732 3.764985 2.778494 2.177665 35 H 5.502035 6.311132 6.119206 5.445051 3.885131 36 H 5.860775 5.208508 2.918553 2.196888 2.685040 37 H 9.609900 7.879347 6.488224 5.668366 6.855433 38 H 11.385267 9.783535 8.064475 7.316823 8.440921 39 H 13.546509 12.065628 10.153952 9.425142 10.437469 40 H 12.389458 11.489929 9.157774 8.432507 9.002069 41 H 9.953282 9.035432 6.739235 5.952790 6.552733 42 H 3.750453 3.336986 1.087643 2.183499 2.840986 43 H 4.126667 2.786706 1.092428 2.158392 3.472741 16 17 18 19 20 16 C 0.000000 17 C 1.388537 0.000000 18 C 2.435132 1.397829 0.000000 19 C 2.804552 2.398475 1.385285 0.000000 20 C 2.398057 2.727477 2.373384 1.369760 0.000000 21 C 3.583631 4.728626 5.031314 4.311592 3.016667 22 C 4.563109 5.758720 6.182583 5.561336 4.329597 23 C 6.532130 7.764550 8.366030 7.890717 6.708398 24 C 6.644754 7.773835 8.148378 7.503576 6.356740 25 C 7.959640 9.009261 9.268728 8.556447 7.478105 26 C 9.097769 10.192536 10.543544 9.889044 8.792450 27 C 10.328925 11.366474 11.630107 10.927864 9.882713 28 C 10.554126 11.488290 11.586454 10.796846 9.836509 29 C 9.598371 10.460046 10.445784 9.596352 8.687389 30 C 8.264188 9.176866 9.228340 8.402980 7.431672 31 C 11.917755 12.808222 12.847177 12.034424 11.122821 32 H 4.659048 4.741185 4.938025 4.947587 4.799905 33 H 4.002611 5.102734 6.035932 6.007432 5.072369 34 H 1.083586 2.134717 3.403538 3.886685 3.398420 35 H 3.400388 2.140381 1.090656 2.178214 3.381244 36 H 3.975958 4.902435 4.897367 3.942487 2.709856 37 H 7.396834 8.638354 9.317866 8.909697 7.739998 38 H 9.147445 10.311650 10.795921 10.224986 9.083882 39 H 11.220964 12.287501 12.610003 11.943536 10.882177 40 H 10.006581 10.767727 10.616512 9.708669 8.895168 41 H 7.577823 8.413435 8.353399 7.466906 6.545443 42 H 4.047168 4.994272 5.081231 4.178219 2.941212 43 H 4.386327 5.611993 6.095763 5.467199 4.175655 21 22 23 24 25 21 C 0.000000 22 C 1.381054 0.000000 23 C 3.789896 2.423971 0.000000 24 C 3.523401 2.222249 1.406018 0.000000 25 C 4.800541 3.603180 2.553233 1.469207 0.000000 26 C 6.013780 4.724583 3.018615 2.505794 1.402002 27 C 7.213735 5.983600 4.403351 3.775185 2.421631 28 C 7.409235 6.328190 5.213362 4.260775 2.791791 29 C 6.470852 5.549840 4.968510 3.755189 2.422231 30 C 5.104720 4.165417 3.793163 2.476334 1.402929 31 C 8.789223 7.742398 6.617675 5.690556 4.221594 32 H 6.510600 7.733102 9.800997 9.936303 11.272070 33 H 4.623084 5.258484 6.615589 7.218631 8.666983 34 H 3.902504 4.656038 6.332099 6.671628 8.048893 35 H 6.077562 7.197355 9.342139 9.095362 10.163533 36 H 1.084731 2.090548 4.458333 3.863932 4.920851 37 H 4.838846 3.488583 1.082304 2.238777 2.936732 38 H 6.192624 4.836573 2.714732 2.745007 2.168138 39 H 8.148314 6.872872 5.059988 4.653376 3.406663 40 H 6.957428 6.195756 5.915145 4.625262 3.407900 41 H 4.479304 3.779478 4.067013 2.667051 2.150893 42 H 2.683750 3.844813 6.018327 5.834036 7.026495 43 H 2.807704 3.485115 5.165388 5.367699 6.686950 26 27 28 29 30 26 C 0.000000 27 C 1.386790 0.000000 28 C 2.410294 1.401788 0.000000 29 C 2.795631 2.432877 1.402665 0.000000 30 C 2.421182 2.794373 2.409410 1.385644 0.000000 31 C 3.716362 2.449731 1.429804 2.451361 3.716087 32 H 12.408494 13.654614 13.866747 12.866774 11.541267 33 H 9.510987 10.867150 11.431599 10.748703 9.377150 34 H 9.074291 10.359487 10.722536 9.878729 8.525023 35 H 11.442576 12.489413 12.391584 11.226855 10.057284 36 H 6.242320 7.315888 7.307099 6.222076 4.923268 37 H 2.882129 4.213792 5.257453 5.297832 4.309551 38 H 1.084877 2.131404 3.386763 3.880375 3.411764 39 H 2.149977 1.084827 2.159184 3.414554 3.879173 40 H 3.880610 3.414407 2.159842 1.085006 2.149936 41 H 3.400214 3.878900 3.396903 2.147385 1.084602 42 H 8.195297 9.350539 9.489287 8.506354 7.223251 43 H 7.652135 8.913293 9.310268 8.542322 7.219824 31 32 33 34 35 31 C 0.000000 32 H 15.222968 0.000000 33 H 12.852087 4.165200 0.000000 34 H 12.112684 4.939391 3.522766 0.000000 35 H 13.613933 5.502821 6.990257 4.269296 0.000000 36 H 8.624433 6.675410 5.406632 4.531669 5.891461 37 H 6.588704 10.657322 7.237458 7.089510 10.281734 38 H 4.579082 12.411594 9.230379 8.998023 11.724224 39 H 2.671528 14.541323 11.582072 11.184948 13.475218 40 H 2.673432 13.209231 11.385933 10.386238 11.337912 41 H 4.595687 10.793568 8.954263 7.951843 9.161282 42 H 10.813027 4.593834 3.831010 4.508170 6.114945 43 H 10.687048 5.155837 2.775987 4.419624 7.172842 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592342 2.217791 0.000000 39 H 8.315377 4.660149 2.455908 0.000000 40 H 6.552620 6.323013 4.965312 4.308329 0.000000 41 H 4.121795 4.793205 4.305497 4.963716 2.482559 42 H 2.687759 6.989950 8.340327 10.266052 8.872976 43 H 3.385925 5.986653 7.573086 9.713011 9.105458 41 42 43 41 H 0.000000 42 H 6.523430 0.000000 43 H 6.749318 1.784388 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400399 0.0577839 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1665359097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1217702092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000639 0.000359 -0.000191 Rot= 1.000000 -0.000006 0.000003 0.000024 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3264 2763. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105751 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002401 -0.000006662 2 9 -0.000002300 0.000001996 0.000000456 3 9 0.000002905 0.000004752 0.000000643 4 8 0.000002807 0.000008097 -0.000000304 5 1 -0.000001909 -0.000000709 0.000000430 6 7 -0.000004689 0.000000877 0.000005938 7 7 -0.000003171 0.000000605 0.000001029 8 7 0.000000204 0.000003639 0.000005918 9 7 -0.000002399 -0.000001635 0.000006485 10 7 -0.000002161 -0.000001575 -0.000001058 11 6 0.000004441 -0.000003309 -0.000000813 12 6 0.000001592 -0.000002409 -0.000007976 13 6 0.000006309 0.000002569 -0.000005147 14 6 0.000001616 -0.000016990 0.000001097 15 6 -0.000003228 0.000016643 -0.000005893 16 6 -0.000004223 -0.000006993 -0.000000642 17 6 0.000004673 0.000000443 0.000004713 18 6 -0.000000584 0.000002140 -0.000002404 19 6 0.000001025 0.000001779 -0.000002338 20 6 -0.000005392 -0.000008714 0.000002970 21 6 0.000000246 0.000005858 0.000006116 22 6 0.000000712 -0.000006202 -0.000002450 23 6 -0.000000170 -0.000002394 0.000009368 24 6 0.000001415 0.000003980 -0.000011736 25 6 -0.000000092 -0.000003547 0.000001138 26 6 -0.000001080 0.000001606 0.000004561 27 6 0.000001224 -0.000004278 -0.000004562 28 6 -0.000003382 0.000002001 0.000002476 29 6 0.000001428 -0.000003278 -0.000002800 30 6 -0.000001236 0.000004829 0.000003438 31 6 0.000006023 -0.000000027 0.000000578 32 1 -0.000000204 0.000000803 0.000000777 33 1 0.000000125 -0.000000677 -0.000001872 34 1 0.000001733 0.000001531 -0.000001839 35 1 0.000001887 0.000001666 0.000000502 36 1 0.000000764 -0.000001605 0.000000245 37 1 -0.000000140 0.000000943 -0.000001150 38 1 -0.000000413 -0.000001069 -0.000000380 39 1 -0.000000464 -0.000000756 0.000000258 40 1 0.000000085 0.000000149 0.000000545 41 1 0.000000595 -0.000001023 0.000000188 42 1 -0.000001993 -0.000000657 0.000001058 43 1 -0.000001529 -0.000001461 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016990 RMS 0.000003922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010433 RMS 0.000001819 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.26D-08 DEPred=-1.74D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.92D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00300 0.00536 0.00682 0.01115 Eigenvalues --- 0.01306 0.01441 0.01563 0.01589 0.01794 Eigenvalues --- 0.01823 0.01850 0.01987 0.02018 0.02062 Eigenvalues --- 0.02066 0.02118 0.02124 0.02128 0.02165 Eigenvalues --- 0.02166 0.02184 0.02195 0.02200 0.02240 Eigenvalues --- 0.02251 0.02305 0.02400 0.02447 0.02488 Eigenvalues --- 0.02535 0.03425 0.04516 0.05077 0.05479 Eigenvalues --- 0.05588 0.06384 0.06486 0.07174 0.07285 Eigenvalues --- 0.07996 0.08445 0.09258 0.11989 0.12811 Eigenvalues --- 0.15438 0.15803 0.15850 0.15922 0.15982 Eigenvalues --- 0.16001 0.16005 0.16009 0.16028 0.16074 Eigenvalues --- 0.16147 0.16590 0.19458 0.21254 0.22046 Eigenvalues --- 0.22962 0.23120 0.23249 0.23706 0.23864 Eigenvalues --- 0.24024 0.24284 0.24691 0.24915 0.25009 Eigenvalues --- 0.25136 0.25215 0.25641 0.25900 0.26219 Eigenvalues --- 0.27292 0.29290 0.32916 0.33940 0.34242 Eigenvalues --- 0.34439 0.34909 0.35039 0.35254 0.35294 Eigenvalues --- 0.35311 0.35384 0.35415 0.35571 0.35732 Eigenvalues --- 0.35912 0.36057 0.36398 0.38625 0.40568 Eigenvalues --- 0.40710 0.41140 0.41567 0.41662 0.42344 Eigenvalues --- 0.43581 0.44144 0.44646 0.45370 0.45870 Eigenvalues --- 0.46433 0.46544 0.46804 0.47664 0.48738 Eigenvalues --- 0.48833 0.51423 0.51801 0.52260 0.53670 Eigenvalues --- 0.54018 0.54665 0.55687 0.56417 0.57762 Eigenvalues --- 0.60000 0.66598 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.65810322D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74594 0.41765 -0.16359 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018557 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 3.35893 -0.00000 0.00000 -0.00003 -0.00002 3.35890 R2 3.18220 0.00001 -0.00001 0.00003 0.00002 3.18222 R3 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55203 R4 2.59995 0.00000 -0.00000 -0.00000 -0.00000 2.59995 R5 1.82755 0.00000 -0.00000 0.00001 0.00001 1.82756 R6 2.66604 -0.00001 0.00001 -0.00004 -0.00003 2.66601 R7 2.56890 -0.00000 0.00000 -0.00001 -0.00001 2.56889 R8 2.49555 -0.00001 0.00001 -0.00001 -0.00001 2.49554 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 0.00000 -0.00000 0.00000 0.00000 2.49498 R11 2.54396 0.00001 -0.00001 0.00002 0.00001 2.54397 R12 2.71905 -0.00000 0.00000 -0.00001 -0.00001 2.71904 R13 2.53751 0.00000 -0.00000 0.00001 0.00000 2.53752 R14 2.52672 -0.00001 0.00001 -0.00002 -0.00001 2.52671 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92906 0.00000 -0.00001 0.00002 0.00001 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 0.00000 -0.00000 0.00000 2.06439 R21 2.94854 0.00001 -0.00001 0.00006 0.00005 2.94859 R22 2.79012 0.00001 -0.00001 0.00002 0.00001 2.79013 R23 2.64007 0.00000 -0.00000 0.00001 0.00001 2.64008 R24 2.63684 -0.00000 0.00001 -0.00002 -0.00001 2.63683 R25 2.62396 -0.00000 0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64151 0.00000 -0.00000 -0.00000 -0.00000 2.64151 R28 2.61781 -0.00000 0.00000 -0.00001 -0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58847 0.00000 -0.00000 0.00001 0.00001 2.58848 R31 2.60981 0.00000 -0.00000 0.00000 0.00000 2.60982 R32 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 0.00000 -0.00000 0.00000 2.65699 R34 2.04526 -0.00000 0.00000 -0.00001 -0.00001 2.04525 R35 2.77640 0.00000 -0.00000 0.00001 0.00001 2.77641 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65115 0.00000 -0.00000 0.00001 0.00001 2.65116 R38 2.62065 -0.00000 0.00000 -0.00001 -0.00001 2.62065 R39 2.05012 0.00000 -0.00000 0.00000 0.00000 2.05012 R40 2.64900 0.00000 -0.00000 0.00001 0.00000 2.64900 R41 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 -0.00000 -0.00000 -0.00000 2.65065 R43 2.70194 -0.00000 0.00000 -0.00000 -0.00000 2.70194 R44 2.61849 -0.00000 0.00000 -0.00001 -0.00000 2.61848 R45 2.05037 0.00000 -0.00000 0.00000 0.00000 2.05037 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90285 0.00000 -0.00000 0.00001 0.00001 1.90286 A3 1.78722 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 0.00001 -0.00000 0.00000 1.78474 A5 1.91695 -0.00000 -0.00000 -0.00000 -0.00001 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24796 0.00000 -0.00000 0.00001 0.00000 2.24796 A8 1.95548 -0.00000 0.00000 -0.00000 0.00000 1.95548 A9 2.01095 0.00000 -0.00001 0.00000 -0.00000 2.01094 A10 2.15095 0.00000 -0.00000 0.00001 0.00001 2.15095 A11 2.12125 -0.00000 0.00001 -0.00001 -0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92482 A13 2.21985 -0.00000 0.00001 -0.00002 -0.00001 2.21983 A14 2.13852 0.00000 -0.00001 0.00002 0.00001 2.13854 A15 1.92937 0.00000 -0.00000 0.00001 0.00001 1.92937 A16 1.88102 0.00000 -0.00000 0.00002 0.00002 1.88104 A17 1.91700 -0.00000 0.00000 -0.00002 -0.00001 1.91699 A18 1.92904 -0.00000 0.00001 -0.00003 -0.00002 1.92902 A19 1.89002 -0.00000 0.00000 -0.00001 -0.00001 1.89001 A20 1.91759 0.00000 -0.00001 0.00002 0.00001 1.91760 A21 1.82800 -0.00000 -0.00000 0.00001 0.00001 1.82801 A22 1.95601 0.00000 0.00001 -0.00001 0.00000 1.95601 A23 1.95949 -0.00000 -0.00001 0.00002 0.00001 1.95950 A24 1.90627 0.00000 0.00001 -0.00002 -0.00001 1.90626 A25 1.93891 -0.00000 0.00000 -0.00002 -0.00001 1.93890 A26 1.87549 0.00000 -0.00000 0.00000 0.00000 1.87549 A27 2.08507 -0.00001 0.00002 -0.00005 -0.00003 2.08504 A28 2.12768 0.00001 -0.00001 0.00002 0.00001 2.12770 A29 2.06574 0.00000 -0.00001 0.00002 0.00002 2.06576 A30 2.07222 -0.00000 0.00001 -0.00003 -0.00002 2.07220 A31 2.13393 0.00000 0.00000 0.00001 0.00001 2.13393 A32 2.07540 0.00000 -0.00001 0.00001 0.00000 2.07540 A33 2.06531 0.00000 -0.00000 0.00000 0.00000 2.06532 A34 2.09056 -0.00000 0.00001 -0.00002 -0.00002 2.09054 A35 2.12652 0.00000 -0.00001 0.00002 0.00001 2.12653 A36 2.07759 -0.00000 0.00000 -0.00001 -0.00000 2.07758 A37 2.06183 0.00000 -0.00001 0.00002 0.00001 2.06185 A38 2.14294 -0.00000 0.00000 -0.00001 -0.00001 2.14293 A39 2.07629 0.00000 -0.00000 0.00001 0.00000 2.07629 A40 2.04802 0.00000 -0.00001 0.00002 0.00001 2.04803 A41 2.08977 -0.00000 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0.00000 3.13506 D77 -3.12229 -0.00000 -0.00002 -0.00002 -0.00005 -3.12234 D78 0.00714 0.00000 -0.00001 -0.00001 -0.00002 0.00712 D79 -3.01280 0.00000 -0.00023 -0.00006 -0.00029 -3.01308 D80 0.12617 0.00000 -0.00023 -0.00006 -0.00028 0.12588 D81 0.14161 -0.00000 -0.00024 -0.00007 -0.00031 0.14129 D82 -3.00261 -0.00000 -0.00024 -0.00007 -0.00031 -3.00293 D83 -3.14065 -0.00000 -0.00000 -0.00001 -0.00001 -3.14066 D84 0.01137 -0.00000 -0.00002 -0.00001 -0.00003 0.01133 D85 0.00358 -0.00000 -0.00000 -0.00001 -0.00001 0.00356 D86 -3.12759 -0.00000 -0.00002 -0.00001 -0.00003 -3.12763 D87 3.14082 0.00000 0.00000 0.00001 0.00001 3.14083 D88 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D89 -0.00334 0.00000 0.00000 0.00001 0.00001 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 -0.00000 0.00000 -0.00144 D92 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.12995 -0.00000 0.00002 0.00000 0.00002 3.12997 D94 -0.00811 0.00000 0.00001 0.00001 0.00002 -0.00809 D95 -0.00097 0.00000 -0.00000 0.00001 0.00001 -0.00096 D96 -3.14089 0.00000 -0.00000 0.00001 0.00001 -3.14088 D97 3.13711 0.00000 0.00001 0.00001 0.00001 3.13712 D98 -0.00282 0.00000 0.00001 0.00001 0.00002 -0.00280 D99 0.00120 -0.00000 -0.00000 -0.00001 -0.00001 0.00119 D100 3.14145 -0.00000 0.00000 -0.00001 -0.00000 3.14145 D101 3.14113 -0.00000 0.00000 -0.00001 -0.00001 3.14112 D102 -0.00180 -0.00000 0.00000 -0.00001 -0.00001 -0.00181 D103 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14081 0.00000 -0.00000 0.00001 0.00001 3.14082 D105 -3.13927 -0.00000 -0.00000 -0.00000 -0.00001 -3.13928 D106 0.00056 0.00000 -0.00000 0.00001 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001124 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-2.431577D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180948 5.337356 7.760750 2 9 0 -0.065992 7.398063 1.235285 3 9 0 2.942130 10.139539 4.857026 4 8 0 2.666510 5.910035 5.075307 5 1 0 1.718408 5.731043 5.009364 6 7 0 4.865262 6.191051 1.580671 7 7 0 4.824048 8.209597 2.602596 8 7 0 4.673342 7.214963 3.505146 9 7 0 1.850564 7.717901 8.777708 10 7 0 -0.032868 9.146894 15.999022 11 6 0 4.938495 7.543812 1.468228 12 6 0 4.689382 6.023488 2.878721 13 6 0 4.376266 7.505345 4.882726 14 6 0 2.866117 7.303572 5.167752 15 6 0 2.033756 8.086827 4.105537 16 6 0 1.298576 7.379803 3.150850 17 6 0 0.637145 8.089845 2.157684 18 6 0 0.641433 9.487231 2.122837 19 6 0 1.402829 10.180587 3.049412 20 6 0 2.095876 9.476663 3.998326 21 6 0 2.500604 7.834299 6.496172 22 6 0 2.165094 7.109377 7.622775 23 6 0 1.772494 5.494014 9.386894 24 6 0 1.638493 6.841576 9.765054 25 6 0 1.282366 7.313069 11.110213 26 6 0 1.203101 6.432972 12.198680 27 6 0 0.863924 6.900478 13.459463 28 6 0 0.600388 8.264763 13.644638 29 6 0 0.679506 9.154799 12.563415 30 6 0 1.019015 8.676805 11.307923 31 6 0 0.251197 8.751071 14.943064 32 1 0 5.088394 8.053132 0.525983 33 1 0 4.570789 5.088808 3.405864 34 1 0 1.273509 6.296800 3.125695 35 1 0 0.008718 9.985291 1.387215 36 1 0 2.498151 8.912156 6.618061 37 1 0 1.633455 4.615546 10.003610 38 1 0 1.414532 5.376072 12.075311 39 1 0 0.805131 6.217820 14.300518 40 1 0 0.474150 10.209552 12.713636 41 1 0 1.082809 9.354783 10.463745 42 1 0 4.666246 8.535863 5.074853 43 1 0 4.940708 6.833338 5.533272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202566 0.000000 3 F 5.663212 5.448072 0.000000 4 O 2.788429 4.942324 4.244092 0.000000 5 H 2.817634 4.495188 4.577722 0.967101 0.000000 6 N 6.791738 5.088559 5.479370 4.138352 4.676562 7 N 6.468563 5.142043 3.514078 4.007151 4.645510 8 N 5.277082 5.258048 3.657570 2.862799 3.632675 9 N 2.609665 7.788686 4.735778 4.200229 4.262099 10 N 9.342520 14.866991 11.574974 11.708605 11.640772 11 C 7.215840 5.012025 4.712454 4.565321 5.118079 12 C 5.531476 5.215738 4.889628 2.988290 3.667677 13 C 4.219315 5.748825 2.999397 2.346351 3.198186 14 C 3.325523 4.906168 2.853951 1.410792 1.953246 15 C 4.576225 3.622387 2.367172 2.465614 2.542846 16 C 5.118725 2.351971 3.637093 2.781186 2.519671 17 C 6.430698 1.350475 4.098860 4.169223 3.855536 18 C 7.167819 2.377566 3.632424 5.061062 4.858072 19 C 6.801402 3.631932 2.374573 4.892725 4.872314 20 C 5.594367 4.077823 1.375833 3.769131 3.897993 21 C 2.817102 5.869808 2.862844 2.397744 2.691861 22 C 1.777455 6.772083 4.175528 2.859970 2.988184 23 C 1.683959 8.570540 6.593077 4.422908 4.384276 24 C 2.564014 8.716186 6.055144 4.890635 4.884286 25 C 3.991214 9.966920 7.060177 6.348578 6.317697 26 C 4.674588 11.078719 8.406113 7.290917 7.241858 27 C 6.054190 12.269591 9.424032 8.632749 8.573324 28 C 6.759291 12.457419 9.285509 9.123982 9.068499 29 C 6.316074 11.487751 8.091824 8.399312 8.358535 30 C 5.008437 10.211291 6.888544 7.015323 6.988456 31 C 8.183094 13.778042 10.530771 10.548832 10.485784 32 H 8.256545 5.244036 5.264739 5.581643 6.070388 33 H 4.973746 5.616387 5.501662 2.662279 3.334630 34 H 4.819514 2.565286 4.533039 2.427144 2.016489 35 H 8.181921 2.592761 4.546238 6.105210 5.843083 36 H 3.766371 6.151552 2.191993 3.379522 3.649026 37 H 2.418921 9.354894 7.662536 5.199142 5.118012 38 H 4.382274 11.125941 8.782244 7.131102 7.081380 39 H 6.740671 13.147324 10.446348 9.416155 9.348613 40 H 7.154197 11.829994 8.235420 9.035284 8.997834 41 H 4.965058 9.503314 5.958877 6.588601 6.579190 42 H 4.860164 6.199270 2.364700 3.300593 4.069527 43 H 3.849142 6.622586 3.922065 2.496837 3.445686 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188340 1.351520 0.000000 9 N 7.950913 6.871345 6.001744 0.000000 10 N 15.511851 14.280490 13.489911 7.598467 0.000000 11 C 1.359400 1.320287 2.080260 7.936884 15.441123 12 C 1.320584 2.207590 1.346209 6.762247 14.289773 13 C 3.587486 2.428060 1.438855 4.647067 12.070922 14 C 4.254578 3.351776 2.457269 3.772904 11.363026 15 C 4.241031 3.171692 2.843946 4.690293 12.118154 16 C 4.074290 3.663071 3.397313 5.663968 13.037288 17 C 4.670689 4.212178 4.344187 6.740583 13.897802 18 C 5.385117 4.399635 4.830142 6.991412 13.896727 19 C 5.482887 3.973561 4.438342 6.251293 13.069894 20 C 4.930497 3.316088 3.464368 5.098619 12.192498 21 C 5.696843 4.549635 3.748414 2.375186 9.921972 22 C 6.681410 5.786425 4.822585 1.342797 8.896293 23 C 8.425448 7.919159 6.780231 2.307137 7.766795 24 C 8.821527 7.957389 6.966790 1.337075 6.853488 25 C 10.242472 9.258878 8.327387 2.434608 5.384534 26 C 11.234414 10.409250 9.393168 3.711239 4.830693 27 C 12.554667 11.630474 10.662973 4.853912 3.507133 28 C 12.962590 11.822396 10.977265 5.054603 2.592738 29 C 12.121263 10.829984 10.087910 4.215166 3.508694 30 C 10.751373 9.512060 8.739246 2.830717 4.830512 31 C 14.366518 13.171610 12.358842 6.452676 1.162934 32 H 2.151628 2.099209 3.122532 8.870563 16.335194 33 H 2.152436 3.232445 2.130940 6.570271 14.008902 34 H 3.911390 4.066787 3.542015 5.856430 13.249611 35 H 6.166011 5.274242 5.824007 7.946876 14.635898 36 H 6.195396 4.693330 4.159587 2.551409 9.719237 37 H 9.158203 8.824517 7.630722 3.342840 7.697708 38 H 11.077418 10.458776 9.351422 4.067981 5.631125 39 H 13.352149 12.528378 11.510751 5.817611 3.488071 40 H 12.624307 11.187250 10.554481 4.857403 3.489996 41 H 10.159978 8.781001 8.117441 2.472154 5.650419 42 H 4.212726 2.498681 2.051538 4.723162 11.907665 43 H 4.005157 3.239840 2.080966 4.567035 11.816129 11 12 13 14 15 11 C 0.000000 12 C 2.088763 0.000000 13 C 3.460690 2.511968 0.000000 14 C 4.247227 3.194147 1.550001 0.000000 15 C 3.960779 3.579776 2.535644 1.560324 0.000000 16 C 4.013368 3.662132 3.533741 2.555560 1.397068 17 C 4.390344 4.605470 4.663531 3.827147 2.396804 18 C 4.761317 5.380964 5.049142 4.357648 2.798356 19 C 4.685474 5.302080 4.399919 3.860802 2.428436 20 C 4.268231 4.461414 3.141407 2.585180 1.395349 21 C 5.595348 4.599537 2.495902 1.476473 2.448847 22 C 6.764535 5.482448 3.543154 2.560524 3.652891 23 C 8.771003 7.151566 5.577867 4.719287 5.889284 24 C 8.956587 7.576198 5.636764 4.780762 5.808357 25 C 10.314475 9.001569 6.956348 6.149894 7.087226 26 C 11.416204 9.959090 8.046250 7.277191 8.302059 27 C 12.680919 11.285182 9.287778 8.539539 9.501150 28 C 12.946193 11.732356 9.571054 8.826949 9.647832 29 C 11.993225 10.939722 8.682149 7.931213 8.631932 30 C 10.652023 9.568864 7.343474 6.557382 7.297406 31 C 14.317802 13.140989 10.944333 10.222025 11.003214 32 H 1.081528 3.132737 4.448416 5.200613 4.705864 33 H 3.149076 1.079615 2.838769 3.303836 3.989260 34 H 4.211218 3.435679 3.764949 2.778486 2.177674 35 H 5.501825 6.311029 6.119166 5.445071 3.885128 36 H 5.860753 5.208510 2.918531 2.196893 2.685071 37 H 9.609931 7.879406 6.488251 5.668374 6.855457 38 H 11.385412 9.783714 8.064673 7.316880 8.440907 39 H 13.546608 12.065762 10.154089 9.425175 10.437449 40 H 12.389340 11.489860 9.157641 8.432472 9.002094 41 H 9.953153 9.035347 6.739069 5.952747 6.552772 42 H 3.750470 3.336999 1.087643 2.183492 2.840987 43 H 4.126664 2.786695 1.092428 2.158392 3.472755 16 17 18 19 20 16 C 0.000000 17 C 1.388536 0.000000 18 C 2.435139 1.397827 0.000000 19 C 2.804559 2.398470 1.385283 0.000000 20 C 2.398067 2.727476 2.373389 1.369766 0.000000 21 C 3.583660 4.728664 5.031378 4.311651 3.016687 22 C 4.563123 5.758747 6.182641 5.561387 4.329604 23 C 6.532154 7.764589 8.366099 7.890773 6.708408 24 C 6.644766 7.773864 8.148441 7.503624 6.356731 25 C 7.959659 9.009299 9.268803 8.556499 7.478093 26 C 9.097738 10.192504 10.543556 9.889065 8.792435 27 C 10.328900 11.366452 11.630128 10.927886 9.882689 28 C 10.554156 11.488345 11.586545 10.796903 9.836490 29 C 9.598450 10.460171 10.445939 9.596442 8.687374 30 C 8.264273 9.176995 9.228498 8.403076 7.431664 31 C 11.917789 12.808284 12.847274 12.034481 11.122798 32 H 4.658971 4.741035 4.937818 4.947439 4.799872 33 H 4.002632 5.102718 6.035903 6.007432 5.072423 34 H 1.083585 2.134717 3.403541 3.886688 3.398426 35 H 3.400398 2.140387 1.090656 2.178206 3.381246 36 H 3.976008 4.902501 4.897464 3.942576 2.709891 37 H 7.396863 8.638400 9.317940 8.909755 7.740009 38 H 9.147370 10.311558 10.795881 10.224986 9.083874 39 H 11.220908 12.287437 12.609986 11.943540 10.882153 40 H 10.006699 10.767908 10.616720 9.708785 8.895153 41 H 7.577964 8.413640 8.353628 7.467041 6.545442 42 H 4.047155 4.994244 5.081203 4.178208 2.941228 43 H 4.386306 5.611957 6.095735 5.467196 4.175680 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789901 2.423974 0.000000 24 C 3.523396 2.222248 1.406018 0.000000 25 C 4.800537 3.603182 2.553236 1.469212 0.000000 26 C 6.013803 4.724602 3.018608 2.505805 1.402003 27 C 7.213748 5.983612 4.403346 3.775193 2.421632 28 C 7.409230 6.328196 5.213375 4.260786 2.791797 29 C 6.470823 5.549834 4.968527 3.755194 2.422232 30 C 5.104691 4.165411 3.793184 2.476341 1.402933 31 C 8.789214 7.742403 6.617688 5.690567 4.221601 32 H 6.510584 7.733098 9.801021 9.936302 11.272065 33 H 4.623137 5.258555 6.615691 7.218715 8.667067 34 H 3.902536 4.656064 6.332145 6.671662 8.048938 35 H 6.077639 7.197433 9.342234 9.095454 10.163642 36 H 1.084730 2.090548 4.458330 3.863919 4.920837 37 H 4.838847 3.488583 1.082301 2.238782 2.936743 38 H 6.192675 4.836607 2.714707 2.745023 2.168141 39 H 8.148340 6.872891 5.059979 4.653386 3.406665 40 H 6.957384 6.195744 5.915168 4.625267 3.407902 41 H 4.479246 3.779458 4.067040 2.667051 2.150893 42 H 2.683718 3.844805 6.018334 5.834027 7.026481 43 H 2.807705 3.485147 5.165440 5.367743 6.686993 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410294 1.401790 0.000000 29 C 2.795626 2.432874 1.402664 0.000000 30 C 2.421181 2.794371 2.409411 1.385642 0.000000 31 C 3.716362 2.449735 1.429804 2.451362 3.716088 32 H 12.408556 13.654657 13.866726 12.866691 11.541189 33 H 9.511136 10.867283 11.431679 10.748726 9.377172 34 H 9.074280 10.359485 10.722600 9.878844 8.525142 35 H 11.442608 12.489460 12.391720 11.227071 10.057499 36 H 6.242340 7.315895 7.307079 6.222023 4.923214 37 H 2.882113 4.213788 5.257480 5.297871 4.309593 38 H 1.084878 2.131398 3.386761 3.880371 3.411767 39 H 2.149975 1.084828 2.159184 3.414550 3.879172 40 H 3.880606 3.414404 2.159840 1.085008 2.149935 41 H 3.400212 3.878897 3.396904 2.147385 1.084602 42 H 8.195391 9.350605 9.489253 8.506217 7.223110 43 H 7.652298 8.913426 9.310296 8.542244 7.219740 31 32 33 34 35 31 C 0.000000 32 H 15.222937 0.000000 33 H 12.852161 4.165194 0.000000 34 H 12.112753 4.939287 3.522754 0.000000 35 H 13.614079 5.502550 6.990205 4.269305 0.000000 36 H 8.624408 6.675380 5.406665 4.531717 5.891574 37 H 6.588734 10.657345 7.237552 7.089562 10.281838 38 H 4.579080 12.411724 9.230590 8.997958 11.724188 39 H 2.671530 14.541407 11.582242 11.184913 13.475218 40 H 2.673430 13.209098 11.385916 10.386396 11.338197 41 H 4.595688 10.793429 8.954229 7.952019 9.161583 42 H 10.812981 4.593850 3.831034 4.508136 6.114906 43 H 10.687067 5.155837 2.775984 4.419576 7.172804 36 37 38 39 40 36 H 0.000000 37 H 5.538095 0.000000 38 H 6.592397 2.217718 0.000000 39 H 8.315401 4.660130 2.455901 0.000000 40 H 6.552545 6.323063 4.965310 4.308326 0.000000 41 H 4.121698 4.793255 4.305499 4.963715 2.482560 42 H 2.687699 6.989946 8.340523 10.266178 8.872762 43 H 3.385903 5.986689 7.573362 9.713210 9.105305 41 42 43 41 H 0.000000 42 H 6.523174 0.000000 43 H 6.749120 1.784396 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549563 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652943154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205286564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000252 -0.000145 0.000078 Rot= 1.000000 0.000002 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2414 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2909 1778. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000759 -0.000001077 -0.000001748 2 9 -0.000000644 0.000000726 -0.000000442 3 9 0.000001921 0.000003273 0.000003565 4 8 -0.000002575 -0.000000246 -0.000000586 5 1 0.000001660 0.000000136 -0.000000445 6 7 -0.000001182 -0.000000813 0.000002531 7 7 -0.000001169 0.000000729 0.000000124 8 7 -0.000000540 0.000001113 0.000001164 9 7 -0.000000973 0.000000620 0.000000984 10 7 -0.000000381 -0.000000469 0.000001280 11 6 0.000001162 0.000000279 0.000000451 12 6 -0.000000403 -0.000001122 -0.000003474 13 6 0.000001969 0.000000850 -0.000001927 14 6 0.000001969 -0.000002433 0.000000857 15 6 -0.000000792 0.000004920 -0.000000900 16 6 -0.000001178 -0.000000429 -0.000000431 17 6 0.000000950 -0.000001640 0.000001364 18 6 -0.000000887 0.000004662 0.000000681 19 6 0.000001935 -0.000000173 0.000001799 20 6 -0.000001859 -0.000003653 -0.000005237 21 6 -0.000000318 0.000002079 0.000001811 22 6 0.000000675 -0.000001049 -0.000000851 23 6 -0.000000103 0.000000032 0.000002111 24 6 0.000000605 0.000000042 -0.000003544 25 6 -0.000000262 -0.000001657 0.000001237 26 6 -0.000000122 -0.000000911 0.000000232 27 6 0.000000245 -0.000002061 0.000000013 28 6 -0.000000946 0.000000548 0.000001952 29 6 0.000000557 -0.000000162 -0.000000902 30 6 0.000000045 0.000001076 0.000001116 31 6 0.000001972 -0.000001782 -0.000002482 32 1 -0.000000057 0.000000552 0.000000535 33 1 -0.000000403 0.000000323 -0.000000446 34 1 0.000000250 0.000000958 0.000000380 35 1 0.000001179 0.000000522 0.000000172 36 1 0.000000234 -0.000000474 -0.000000165 37 1 -0.000000605 -0.000000327 -0.000000510 38 1 -0.000000492 -0.000000003 -0.000000142 39 1 -0.000000173 -0.000000560 -0.000000465 40 1 0.000000520 -0.000000668 0.000000233 41 1 0.000000279 -0.000000545 0.000000263 42 1 -0.000000092 -0.000000910 -0.000000159 43 1 -0.000001211 -0.000000277 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005237 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004439 RMS 0.000000730 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.37D-09 DEPred=-2.43D-09 R= 9.73D-01 Trust test= 9.73D-01 RLast= 6.91D-04 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00328 0.00537 0.00683 0.01158 Eigenvalues --- 0.01301 0.01447 0.01538 0.01567 0.01794 Eigenvalues --- 0.01821 0.01841 0.01939 0.02017 0.02062 Eigenvalues --- 0.02067 0.02118 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02186 0.02195 0.02200 0.02243 Eigenvalues --- 0.02271 0.02335 0.02399 0.02444 0.02489 Eigenvalues --- 0.02536 0.03501 0.04494 0.05144 0.05460 Eigenvalues --- 0.05599 0.06410 0.06497 0.07120 0.07346 Eigenvalues --- 0.07994 0.08444 0.09179 0.11994 0.12910 Eigenvalues --- 0.15449 0.15804 0.15835 0.15873 0.15978 Eigenvalues --- 0.16001 0.16005 0.16009 0.16027 0.16088 Eigenvalues --- 0.16134 0.16555 0.19320 0.20940 0.22046 Eigenvalues --- 0.22901 0.23059 0.23263 0.23707 0.23939 Eigenvalues --- 0.24029 0.24383 0.24740 0.24872 0.25013 Eigenvalues --- 0.25112 0.25379 0.25719 0.25899 0.26157 Eigenvalues --- 0.27126 0.29350 0.32909 0.33990 0.34065 Eigenvalues --- 0.34411 0.34910 0.35004 0.35257 0.35289 Eigenvalues --- 0.35311 0.35385 0.35421 0.35564 0.35742 Eigenvalues --- 0.35897 0.36052 0.36336 0.37863 0.40432 Eigenvalues --- 0.40756 0.41108 0.41489 0.41658 0.42344 Eigenvalues --- 0.43624 0.44383 0.44658 0.45355 0.45865 Eigenvalues --- 0.46434 0.46548 0.46721 0.47450 0.48450 Eigenvalues --- 0.48927 0.51412 0.51897 0.52268 0.53593 Eigenvalues --- 0.54085 0.54409 0.54967 0.56439 0.58018 Eigenvalues --- 0.59961 0.65891 1.26493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.59391601D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61408 0.38592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010889 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 3.35890 0.00000 0.00001 -0.00001 0.00000 3.35890 R2 3.18222 0.00000 -0.00001 0.00001 0.00001 3.18223 R3 2.55203 0.00000 -0.00000 0.00000 0.00000 2.55203 R4 2.59995 0.00000 0.00000 0.00001 0.00001 2.59996 R5 1.82756 -0.00000 -0.00000 0.00000 -0.00000 1.82755 R6 2.66601 0.00000 0.00001 -0.00001 -0.00000 2.66601 R7 2.56889 0.00000 0.00000 -0.00000 0.00000 2.56889 R8 2.49554 -0.00000 0.00000 -0.00001 -0.00001 2.49554 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 -0.00000 -0.00000 0.00000 -0.00000 2.49498 R11 2.54397 0.00000 -0.00000 0.00001 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00001 -0.00001 2.71904 R13 2.53752 0.00000 -0.00000 0.00000 0.00000 2.53752 R14 2.52671 -0.00000 0.00000 -0.00001 -0.00000 2.52670 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 -0.00000 -0.00001 0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R21 2.94859 0.00000 -0.00002 0.00003 0.00001 2.94859 R22 2.79013 0.00000 -0.00000 0.00001 0.00000 2.79013 R23 2.64008 -0.00000 -0.00000 0.00001 0.00000 2.64008 R24 2.63683 -0.00000 0.00001 -0.00001 -0.00001 2.63682 R25 2.62395 -0.00000 0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64151 0.00000 0.00000 0.00000 0.00001 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 -0.00000 0.00000 -0.00000 2.58848 R31 2.60982 -0.00000 -0.00000 0.00000 -0.00000 2.60981 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 -0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 0.00000 -0.00000 0.00001 0.00000 2.77641 R36 2.64940 0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R39 2.05012 -0.00000 -0.00000 0.00000 -0.00000 2.05012 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R42 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R43 2.70194 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 -0.00000 0.00000 -0.00000 2.05037 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 -0.00000 0.00000 -0.00000 1.55085 A2 1.90286 0.00000 -0.00000 0.00001 0.00001 1.90286 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 -0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24796 0.00000 -0.00000 0.00000 0.00000 2.24796 A8 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 0.00000 0.00000 0.00000 0.00000 2.01095 A10 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12125 -0.00000 0.00000 -0.00001 -0.00000 2.12124 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21983 0.00000 0.00001 -0.00001 -0.00000 2.21983 A14 2.13854 -0.00000 -0.00001 0.00001 0.00000 2.13854 A15 1.92937 -0.00000 -0.00000 -0.00000 -0.00001 1.92937 A16 1.88104 0.00000 -0.00001 0.00001 0.00000 1.88104 A17 1.91699 0.00000 0.00000 -0.00000 0.00000 1.91699 A18 1.92902 0.00000 0.00001 -0.00001 0.00000 1.92902 A19 1.89001 -0.00000 0.00000 -0.00001 -0.00001 1.89000 A20 1.91760 0.00000 -0.00000 0.00001 0.00001 1.91760 A21 1.82801 -0.00000 -0.00000 0.00000 -0.00000 1.82800 A22 1.95601 -0.00000 -0.00000 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3.13505 D77 -3.12234 0.00000 0.00002 0.00000 0.00002 -3.12232 D78 0.00712 0.00000 0.00001 0.00000 0.00001 0.00713 D79 -3.01308 0.00000 0.00011 0.00005 0.00016 -3.01293 D80 0.12588 0.00000 0.00011 0.00004 0.00015 0.12604 D81 0.14129 0.00000 0.00012 0.00004 0.00016 0.14146 D82 -3.00293 -0.00000 0.00012 0.00004 0.00016 -3.00276 D83 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 0.00001 -0.00000 0.00001 0.01134 D85 0.00356 -0.00000 0.00000 -0.00000 0.00000 0.00357 D86 -3.12763 0.00000 0.00001 0.00000 0.00001 -3.12761 D87 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D88 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D89 -0.00333 -0.00000 -0.00001 0.00000 -0.00000 -0.00333 D90 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D91 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13950 D93 3.12997 0.00000 -0.00001 -0.00000 -0.00001 3.12996 D94 -0.00809 -0.00000 -0.00001 -0.00000 -0.00001 -0.00810 D95 -0.00096 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000644 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-3.298935D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180921 5.337369 7.760738 2 9 0 -0.066023 7.398138 1.235314 3 9 0 2.942200 10.139557 4.857025 4 8 0 2.666475 5.910049 5.075302 5 1 0 1.718370 5.731074 5.009370 6 7 0 4.865212 6.190988 1.580679 7 7 0 4.824061 8.209543 2.602594 8 7 0 4.673325 7.214916 3.505146 9 7 0 1.850558 7.717917 8.777708 10 7 0 -0.032900 9.146853 15.999026 11 6 0 4.938492 7.543746 1.468232 12 6 0 4.689326 6.023436 2.878726 13 6 0 4.376267 7.505316 4.882724 14 6 0 2.866115 7.303580 5.167754 15 6 0 2.033773 8.086862 4.105539 16 6 0 1.298555 7.379850 3.150871 17 6 0 0.637152 8.089903 2.157696 18 6 0 0.641511 9.487291 2.122815 19 6 0 1.402941 10.180630 3.049375 20 6 0 2.095951 9.476691 3.998303 21 6 0 2.500613 7.834316 6.496176 22 6 0 2.165086 7.109392 7.622772 23 6 0 1.772482 5.494025 9.386889 24 6 0 1.638491 6.841588 9.765048 25 6 0 1.282365 7.313071 11.110213 26 6 0 1.203284 6.432996 12.198711 27 6 0 0.864105 6.900491 13.459496 28 6 0 0.600379 8.264745 13.644642 29 6 0 0.679315 9.154760 12.563388 30 6 0 1.018829 8.676777 11.307894 31 6 0 0.251185 8.751041 14.943069 32 1 0 5.088407 8.053060 0.525986 33 1 0 4.570703 5.088762 3.405872 34 1 0 1.273449 6.296848 3.125736 35 1 0 0.008836 9.985364 1.387170 36 1 0 2.498178 8.912172 6.618065 37 1 0 1.633426 4.615559 10.003604 38 1 0 1.414873 5.376126 12.075363 39 1 0 0.805458 6.217852 14.300576 40 1 0 0.473810 10.209487 12.713586 41 1 0 1.082481 9.354735 10.463690 42 1 0 4.666273 8.535827 5.074844 43 1 0 4.940688 6.833295 5.533273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202547 0.000000 3 F 5.663224 5.448080 0.000000 4 O 2.788421 4.942314 4.244102 0.000000 5 H 2.817620 4.495182 4.577738 0.967100 0.000000 6 N 6.791702 5.088572 5.479380 4.138328 4.676543 7 N 6.468542 5.142058 3.514087 4.007136 4.645503 8 N 5.277057 5.258054 3.657580 2.862781 3.632663 9 N 2.609669 7.788661 4.735797 4.200228 4.262087 10 N 9.342513 14.866954 11.575011 11.708598 11.640748 11 C 7.215812 5.012048 4.712465 4.565302 5.118069 12 C 5.531440 5.215742 4.889638 2.988265 3.667656 13 C 4.219302 5.748829 2.999405 2.346349 3.198186 14 C 3.325514 4.906166 2.853963 1.410791 1.953248 15 C 4.576227 3.622386 2.367176 2.465617 2.542859 16 C 5.118708 2.351971 3.637102 2.781178 2.519667 17 C 6.430688 1.350475 4.098866 4.169214 3.855536 18 C 7.167832 2.377567 3.632427 5.061059 4.858085 19 C 6.801424 3.631933 2.374574 4.892725 4.872333 20 C 5.594383 4.077821 1.375838 3.769133 3.898009 21 C 2.817102 5.869799 2.862857 2.397748 2.691862 22 C 1.777456 6.772063 4.175544 2.859968 2.988174 23 C 1.683962 8.570526 6.593093 4.422904 4.384266 24 C 2.564013 8.716162 6.055159 4.890627 4.884270 25 C 3.991213 9.966896 7.060201 6.348573 6.317681 26 C 4.674587 11.078750 8.406115 7.290909 7.241866 27 C 6.054188 12.269614 9.424040 8.632741 8.573326 28 C 6.759287 12.457389 9.285541 9.123976 9.068479 29 C 6.316069 11.487667 8.091879 8.399308 8.358495 30 C 5.008434 10.211205 6.888599 7.015321 6.988414 31 C 8.183087 13.778009 10.530804 10.548824 10.485762 32 H 8.256519 5.244066 5.264748 5.581624 6.070380 33 H 4.973703 5.616384 5.501671 2.662253 3.334602 34 H 4.819476 2.565291 4.533046 2.427127 2.016466 35 H 8.181942 2.592760 4.546239 6.105207 5.843100 36 H 3.766374 6.151540 2.192006 3.379524 3.649025 37 H 2.418926 9.354880 7.662553 5.199139 5.118003 38 H 4.382273 11.126016 8.782221 7.131089 7.081408 39 H 6.740669 13.147381 10.446344 9.416146 9.348629 40 H 7.154192 11.829870 8.235496 9.035282 8.997780 41 H 4.965052 9.503171 5.958959 6.588598 6.579124 42 H 4.860158 6.199270 2.364703 3.300591 4.069528 43 H 3.849119 6.622587 3.922070 2.496831 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262867 0.000000 8 N 2.188338 1.351519 0.000000 9 N 7.950903 6.871350 6.001743 0.000000 10 N 15.511846 14.280512 13.489921 7.598468 0.000000 11 C 1.359400 1.320287 2.080256 7.936883 15.441136 12 C 1.320581 2.207593 1.346211 6.762237 14.289766 13 C 3.587481 2.428054 1.438852 4.647075 12.070939 14 C 4.254569 3.351771 2.457262 3.772902 11.363027 15 C 4.241026 3.171687 2.843940 4.690293 12.118158 16 C 4.074302 3.663085 3.397320 5.663946 13.037260 17 C 4.670687 4.212179 4.344182 6.740570 13.897789 18 C 5.385088 4.399608 4.830119 6.991429 13.896761 19 C 5.482849 3.973520 4.438310 6.251329 13.069958 20 C 4.930472 3.316060 3.464345 5.098648 12.192545 21 C 5.696838 4.549636 3.748412 2.375185 9.921975 22 C 6.681394 5.786421 4.822576 1.342798 8.896293 23 C 8.425416 7.919143 6.780210 2.307140 7.766783 24 C 8.821502 7.957381 6.966775 1.337074 6.853486 25 C 10.242454 9.258880 8.327381 2.434610 5.384531 26 C 11.234361 10.409207 9.393117 3.711232 4.830690 27 C 12.554622 11.630442 10.662931 4.853907 3.507132 28 C 12.962580 11.822410 10.977268 5.054604 2.592736 29 C 12.121285 10.830040 10.087955 4.215175 3.508693 30 C 10.751396 9.512116 8.739294 2.830730 4.830510 31 C 14.366509 13.171627 12.358846 6.452676 1.162934 32 H 2.151629 2.099206 3.122527 8.870564 16.335212 33 H 2.152433 3.232448 2.130943 6.570255 14.008882 34 H 3.911415 4.066808 3.542028 5.856388 13.249554 35 H 6.165965 5.274200 5.823973 7.946905 14.635955 36 H 6.195397 4.693339 4.159592 2.551414 9.719252 37 H 9.158169 8.824501 7.630700 3.342842 7.697685 38 H 11.077329 10.458689 9.351324 4.067964 5.631124 39 H 13.352082 12.528320 11.510683 5.817603 3.488069 40 H 12.624355 11.187342 10.554560 4.857417 3.489995 41 H 10.160031 8.781100 8.117531 2.472176 5.650419 42 H 4.212723 2.498676 2.051537 4.723179 11.907700 43 H 4.005153 3.239836 2.080965 4.567036 11.816138 11 12 13 14 15 11 C 0.000000 12 C 2.088761 0.000000 13 C 3.460683 2.511968 0.000000 14 C 4.247222 3.194138 1.550000 0.000000 15 C 3.960777 3.579771 2.535644 1.560329 0.000000 16 C 4.013388 3.662137 3.533747 2.555558 1.397069 17 C 4.390350 4.605463 4.663529 3.827144 2.396800 18 C 4.761291 5.380939 5.049131 4.357650 2.798354 19 C 4.685434 5.302048 4.399902 3.860807 2.428434 20 C 4.268205 4.461392 3.141395 2.585185 1.395346 21 C 5.595348 4.599533 2.495907 1.476475 2.448850 22 C 6.764526 5.482432 3.543155 2.560520 3.652892 23 C 8.770981 7.151534 5.577857 4.719281 5.889290 24 C 8.956573 7.576173 5.636758 4.780754 5.808356 25 C 10.314469 9.001551 6.956350 6.149891 7.087230 26 C 11.416161 9.959033 8.046201 7.277174 8.302073 27 C 12.680884 11.285133 9.287740 8.539526 9.501164 28 C 12.946198 11.732344 9.571065 8.826949 9.647837 29 C 11.993267 10.939746 8.682207 7.931226 8.631927 30 C 10.652065 9.568889 7.343537 6.557397 7.297399 31 C 14.317809 13.140978 10.944345 10.222024 11.003219 32 H 1.081528 3.132735 4.448408 5.200608 4.705861 33 H 3.149074 1.079615 2.838772 3.303826 3.989254 34 H 4.211249 3.435693 3.764955 2.778477 2.177673 35 H 5.501780 6.310991 6.119149 5.445074 3.885126 36 H 5.860760 5.208511 2.918539 2.196895 2.685069 37 H 9.609907 7.879373 6.488242 5.668369 6.855464 38 H 11.385328 9.783618 8.064575 7.316846 8.440925 39 H 13.546550 12.065690 10.154023 9.425155 10.437468 40 H 12.389413 11.489912 9.157735 8.432496 9.002083 41 H 9.953229 9.035406 6.739181 5.952774 6.552751 42 H 3.750464 3.337001 1.087643 2.183491 2.840981 43 H 4.126658 2.786696 1.092427 2.158385 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388535 0.000000 18 C 2.435142 1.397830 0.000000 19 C 2.804562 2.398471 1.385283 0.000000 20 C 2.398067 2.727473 2.373386 1.369765 0.000000 21 C 3.583650 4.728660 5.031389 4.311671 3.016707 22 C 4.563104 5.758736 6.182654 5.561414 4.329626 23 C 6.532140 7.764586 8.366125 7.890812 6.708437 24 C 6.644744 7.773853 8.148463 7.503662 6.356759 25 C 7.959638 9.009291 9.268832 8.556549 7.478131 26 C 9.097747 10.192538 10.543623 9.889133 8.792475 27 C 10.328905 11.366481 11.630194 10.927958 9.882734 28 C 10.554133 11.488336 11.586579 10.796963 9.836535 29 C 9.598397 10.460121 10.445935 9.596482 8.687415 30 C 8.264218 9.176940 9.228488 8.403110 7.431701 31 C 11.917763 12.808273 12.847309 12.034543 11.122843 32 H 4.658993 4.741045 4.937790 4.947394 4.799844 33 H 4.002631 5.102706 6.035879 6.007406 5.072404 34 H 1.083584 2.134718 3.403546 3.886691 3.398424 35 H 3.400400 2.140388 1.090655 2.178207 3.381244 36 H 3.975996 4.902493 4.897474 3.942598 2.709912 37 H 7.396849 8.638397 9.317966 8.909794 7.740037 38 H 9.147403 10.311622 10.795970 10.225060 9.083909 39 H 11.220931 12.287491 12.610074 11.943622 10.882198 40 H 10.006626 10.767829 10.616690 9.708814 8.895195 41 H 7.577874 8.413540 8.353576 7.467052 6.545474 42 H 4.047157 4.994238 5.081187 4.178185 2.941210 43 H 4.386307 5.611952 6.095723 5.467180 4.175668 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523391 2.222244 1.406018 0.000000 25 C 4.800537 3.603182 2.553231 1.469214 0.000000 26 C 6.013789 4.724594 3.018608 2.505806 1.402003 27 C 7.213737 5.983605 4.403342 3.775194 2.421631 28 C 7.409232 6.328196 5.213366 4.260787 2.791795 29 C 6.470838 5.549840 4.968515 3.755194 2.422231 30 C 5.104709 4.165420 3.793173 2.476342 1.402934 31 C 8.789216 7.742402 6.617677 5.690565 4.221597 32 H 6.510584 7.733091 9.801001 9.936290 11.272063 33 H 4.623129 5.258534 6.615651 7.218683 8.667040 34 H 3.902513 4.656026 6.332108 6.671617 8.048892 35 H 6.077656 7.197455 9.342274 9.095490 10.163689 36 H 1.084729 2.090551 4.458335 3.863921 4.920845 37 H 4.838848 3.488584 1.082301 2.238781 2.936733 38 H 6.192645 4.836589 2.714715 2.745021 2.168139 39 H 8.148323 6.872881 5.059978 4.653386 3.406664 40 H 6.957410 6.195756 5.915154 4.625268 3.407902 41 H 4.479279 3.779473 4.067024 2.667050 2.150892 42 H 2.683726 3.844813 6.018331 5.834031 7.026495 43 H 2.807703 3.485141 5.165417 5.367727 6.686986 26 27 28 29 30 26 C 0.000000 27 C 1.386785 0.000000 28 C 2.410294 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421183 2.794373 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429802 2.451361 3.716085 32 H 12.408517 13.654626 13.866736 12.866735 11.541232 33 H 9.511071 10.867225 11.431656 10.748736 9.377186 34 H 9.074267 10.359466 10.722548 9.878761 8.525058 35 H 11.442702 12.489555 12.391775 11.227078 10.057497 36 H 6.242329 7.315889 7.307092 6.222055 4.923249 37 H 2.882117 4.213782 5.257462 5.297846 4.309570 38 H 1.084878 2.131398 3.386762 3.880372 3.411767 39 H 2.149975 1.084828 2.159185 3.414552 3.879173 40 H 3.880607 3.414406 2.159840 1.085008 2.149934 41 H 3.400213 3.878899 3.396904 2.147385 1.084601 42 H 8.195344 9.350571 9.489279 8.506303 7.223201 43 H 7.652221 8.913364 9.310298 8.542308 7.219810 31 32 33 34 35 31 C 0.000000 32 H 15.222949 0.000000 33 H 12.852137 4.165192 0.000000 34 H 12.112698 4.939321 3.522759 0.000000 35 H 13.614136 5.502498 6.990171 4.269310 0.000000 36 H 8.624421 6.675387 5.406663 4.531694 5.891590 37 H 6.588712 10.657323 7.237511 7.089526 10.281878 38 H 4.579079 12.411645 9.230488 8.997975 11.724311 39 H 2.671529 14.541354 11.582162 11.184914 13.475341 40 H 2.673429 13.209174 11.385951 10.386291 11.338171 41 H 4.595687 10.793506 8.954273 7.951900 9.161529 42 H 10.813010 4.593841 3.831039 4.508137 6.114885 43 H 10.687070 5.155829 2.775989 4.419576 7.172787 36 37 38 39 40 36 H 0.000000 37 H 5.538100 0.000000 38 H 6.592365 2.217750 0.000000 39 H 8.315386 4.660134 2.455904 0.000000 40 H 6.552592 6.323033 4.965311 4.308327 0.000000 41 H 4.121758 4.793226 4.305497 4.963716 2.482562 42 H 2.687713 6.989945 8.340418 10.266111 8.872894 43 H 3.385906 5.986668 7.573220 9.713110 9.105414 41 42 43 41 H 0.000000 42 H 6.523330 0.000000 43 H 6.749255 1.784398 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400445 0.0577835 0.0549562 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1659683840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1212025504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000149 0.000086 -0.000046 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3306 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2532 349. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000353 -0.000000822 0.000000095 2 9 -0.000000408 0.000000833 -0.000000164 3 9 0.000001576 0.000000820 0.000001042 4 8 -0.000001443 -0.000000342 0.000000113 5 1 0.000000672 0.000000363 -0.000000476 6 7 -0.000000267 0.000000271 -0.000000058 7 7 0.000000186 -0.000001012 -0.000000640 8 7 -0.000000028 -0.000000009 0.000001265 9 7 0.000000178 0.000000211 0.000000117 10 7 0.000000419 -0.000000579 0.000000822 11 6 0.000000210 0.000001274 -0.000001167 12 6 -0.000000474 -0.000000025 -0.000000701 13 6 0.000000037 -0.000000255 -0.000000379 14 6 0.000000040 0.000000466 0.000000991 15 6 0.000000071 0.000001401 -0.000000205 16 6 0.000000182 0.000001265 -0.000000354 17 6 -0.000000041 0.000000224 -0.000000182 18 6 0.000000437 0.000001762 0.000000321 19 6 0.000001060 0.000000487 0.000000829 20 6 -0.000001685 -0.000000823 -0.000000292 21 6 -0.000000027 0.000000042 -0.000000333 22 6 -0.000000190 -0.000000140 -0.000000343 23 6 -0.000000313 0.000000250 -0.000000308 24 6 -0.000000194 -0.000000585 0.000000010 25 6 -0.000000137 -0.000000564 0.000000410 26 6 0.000000034 -0.000000778 -0.000000753 27 6 -0.000000196 -0.000000789 0.000000469 28 6 0.000000308 -0.000000502 0.000000529 29 6 0.000000293 0.000000022 0.000000058 30 6 0.000000338 -0.000000621 0.000000079 31 6 0.000000137 -0.000001201 -0.000000712 32 1 0.000000013 0.000000344 -0.000000018 33 1 -0.000000409 0.000000425 -0.000000116 34 1 -0.000000370 0.000000751 0.000000039 35 1 0.000000367 0.000000782 0.000000284 36 1 0.000000252 -0.000000062 -0.000000046 37 1 -0.000000535 -0.000000363 -0.000000524 38 1 -0.000000447 -0.000000358 -0.000000169 39 1 -0.000000162 -0.000000682 -0.000000291 40 1 0.000000583 -0.000000596 0.000000340 41 1 0.000000339 -0.000000304 0.000000278 42 1 0.000000235 -0.000000429 0.000000007 43 1 -0.000000288 -0.000000151 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001470 RMS 0.000000283 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 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= -2.47D-10 DEPred=-3.30D-10 R= 7.49D-01 Trust test= 7.49D-01 RLast= 3.50D-04 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00327 0.00542 0.00716 0.01151 Eigenvalues --- 0.01299 0.01455 0.01549 0.01571 0.01794 Eigenvalues --- 0.01806 0.01830 0.01874 0.02017 0.02062 Eigenvalues --- 0.02067 0.02123 0.02128 0.02139 0.02165 Eigenvalues --- 0.02167 0.02185 0.02195 0.02200 0.02237 Eigenvalues --- 0.02271 0.02354 0.02417 0.02448 0.02477 Eigenvalues --- 0.02540 0.03842 0.04507 0.05219 0.05492 Eigenvalues --- 0.05642 0.06479 0.06508 0.07134 0.07337 Eigenvalues --- 0.08009 0.08445 0.09134 0.12003 0.12838 Eigenvalues --- 0.15523 0.15570 0.15860 0.15927 0.15978 Eigenvalues --- 0.16001 0.16004 0.16008 0.16019 0.16097 Eigenvalues --- 0.16122 0.16649 0.19280 0.21046 0.22051 Eigenvalues --- 0.22882 0.23048 0.23372 0.23720 0.23951 Eigenvalues --- 0.24032 0.24510 0.24740 0.24777 0.25008 Eigenvalues --- 0.25047 0.25405 0.25779 0.25894 0.26286 Eigenvalues --- 0.26872 0.29576 0.33030 0.33845 0.34379 Eigenvalues --- 0.34730 0.34902 0.34990 0.35258 0.35285 Eigenvalues --- 0.35311 0.35386 0.35397 0.35550 0.35729 Eigenvalues --- 0.35860 0.36077 0.36349 0.36939 0.40013 Eigenvalues --- 0.40946 0.41241 0.41448 0.41683 0.42342 Eigenvalues --- 0.43627 0.44297 0.44657 0.45247 0.45610 Eigenvalues --- 0.46000 0.46467 0.46598 0.46995 0.48446 Eigenvalues --- 0.48896 0.51403 0.52086 0.52316 0.53001 Eigenvalues --- 0.53832 0.54275 0.54958 0.56513 0.58058 Eigenvalues --- 0.60051 0.67397 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.75448992D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.80756266D-04 Quartic linear search produced a step of -0.16849. Iteration 1 RMS(Cart)= 0.00020020 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 3.35890 0.00000 -0.00000 0.00000 0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 0.00000 -0.00000 3.18223 R3 2.55203 0.00000 -0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 -0.00000 0.00001 0.00001 2.59996 R5 1.82755 -0.00000 0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49554 0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 -0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 0.00000 0.00000 -0.00000 0.00000 2.52670 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 0.00000 0.00000 -0.00000 0.00000 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.94859 0.00000 -0.00000 0.00001 0.00000 2.94860 R22 2.79013 -0.00000 -0.00000 0.00000 0.00000 2.79013 R23 2.64008 -0.00000 -0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 0.00000 -0.00000 0.00000 0.00000 2.64152 R28 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60981 0.00000 0.00000 0.00000 0.00000 2.60982 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 0.00000 -0.00000 0.00000 0.00000 2.77641 R36 2.64940 -0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 0.00000 0.00000 2.65116 R38 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R39 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 0.00000 -0.00000 0.00000 0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 0.00000 0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90287 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 -0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 0.00000 0.00000 -0.00000 0.00000 2.11048 A7 2.24796 0.00000 -0.00000 0.00000 0.00000 2.24797 A8 1.95547 -0.00000 0.00000 0.00000 0.00000 1.95548 A9 2.01095 -0.00000 -0.00000 -0.00000 -0.00000 2.01095 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 -0.00000 0.00000 -0.00000 1.88104 A17 1.91699 0.00000 -0.00000 0.00000 0.00000 1.91699 A18 1.92902 -0.00000 -0.00000 0.00000 0.00000 1.92903 A19 1.89000 -0.00000 0.00000 -0.00001 -0.00000 1.89000 A20 1.91760 0.00000 -0.00000 0.00000 -0.00000 1.91760 A21 1.82800 -0.00000 0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 0.00000 0.00000 0.00000 0.00000 1.95601 A23 1.95951 -0.00000 -0.00000 0.00000 0.00000 1.95951 A24 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93891 0.00000 -0.00000 0.00000 0.00000 1.93891 A26 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0.00000 0.00001 0.00001 -0.00280 D99 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 -0.00001 -0.00001 -3.13928 D106 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001233 0.000006 NO RMS Displacement 0.000200 0.000004 NO Predicted change in Energy=-7.428663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181006 5.337371 7.760751 2 9 0 -0.066056 7.397971 1.235355 3 9 0 2.942087 10.139573 4.856999 4 8 0 2.666569 5.910052 5.075319 5 1 0 1.718475 5.731026 5.009375 6 7 0 4.865274 6.191065 1.580677 7 7 0 4.824020 8.209627 2.602571 8 7 0 4.673339 7.215003 3.505135 9 7 0 1.850552 7.717911 8.777706 10 7 0 -0.032883 9.146876 15.999022 11 6 0 4.938484 7.543826 1.468215 12 6 0 4.689401 6.023517 2.878726 13 6 0 4.376278 7.505402 4.882711 14 6 0 2.866139 7.303593 5.167759 15 6 0 2.033746 8.086828 4.105545 16 6 0 1.298548 7.379770 3.150895 17 6 0 0.637103 8.089780 2.157717 18 6 0 0.641403 9.487169 2.122816 19 6 0 1.402812 10.180554 3.049360 20 6 0 2.095858 9.476657 3.998292 21 6 0 2.500617 7.834324 6.496178 22 6 0 2.165111 7.109393 7.622776 23 6 0 1.772547 5.494021 9.386896 24 6 0 1.638502 6.841581 9.765049 25 6 0 1.282362 7.313063 11.110212 26 6 0 1.202931 6.432938 12.198644 27 6 0 0.863753 6.900440 13.459427 28 6 0 0.600382 8.264754 13.644641 29 6 0 0.679662 9.154818 12.563452 30 6 0 1.019170 8.676826 11.307961 31 6 0 0.251195 8.751057 14.943066 32 1 0 5.088369 8.053138 0.525964 33 1 0 4.570829 5.088843 3.405883 34 1 0 1.273490 6.296767 3.125774 35 1 0 0.008701 9.985202 1.387168 36 1 0 2.498143 8.912181 6.618058 37 1 0 1.633541 4.615551 10.003614 38 1 0 1.414220 5.376014 12.075249 39 1 0 0.804829 6.217758 14.300453 40 1 0 0.474431 10.209592 12.713699 41 1 0 1.083089 9.354825 10.463809 42 1 0 4.666236 8.535929 5.074819 43 1 0 4.940735 6.833415 5.533264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202511 0.000000 3 F 5.663230 5.448083 0.000000 4 O 2.788419 4.942314 4.244105 0.000000 5 H 2.817618 4.495162 4.577744 0.967099 0.000000 6 N 6.791715 5.088603 5.479384 4.138332 4.676531 7 N 6.468555 5.142072 3.514088 4.007135 4.645491 8 N 5.277073 5.258065 3.657579 2.862779 3.632651 9 N 2.609668 7.788633 4.735804 4.200227 4.262097 10 N 9.342523 14.866931 11.574998 11.708602 11.640774 11 C 7.215826 5.012077 4.712469 4.565306 5.118058 12 C 5.531456 5.215761 4.889641 2.988268 3.667645 13 C 4.219324 5.748833 2.999404 2.346348 3.198183 14 C 3.325515 4.906167 2.853966 1.410791 1.953251 15 C 4.576214 3.622386 2.367177 2.465620 2.542855 16 C 5.118682 2.351971 3.637104 2.781180 2.519652 17 C 6.430660 1.350476 4.098869 4.169215 3.855521 18 C 7.167811 2.377569 3.632428 5.061061 4.858078 19 C 6.801413 3.631935 2.374575 4.892727 4.872330 20 C 5.594376 4.077822 1.375841 3.769135 3.898008 21 C 2.817103 5.869793 2.862862 2.397750 2.691875 22 C 1.777456 6.772040 4.175549 2.859968 2.988184 23 C 1.683962 8.570479 6.593098 4.422901 4.384266 24 C 2.564015 8.716121 6.055166 4.890628 4.884277 25 C 3.991217 9.966858 7.060207 6.348575 6.317693 26 C 4.674590 11.078598 8.406162 7.290912 7.241827 27 C 6.054192 12.269475 9.424076 8.632744 8.573299 28 C 6.759297 12.457360 9.285536 9.123981 9.068502 29 C 6.316080 11.487749 8.091831 8.399312 8.358562 30 C 5.008445 10.211296 6.888552 7.015325 6.988487 31 C 8.183097 13.777983 10.530794 10.548828 10.485786 32 H 8.256531 5.244099 5.264751 5.581628 6.070368 33 H 4.973720 5.616402 5.501674 2.662256 3.334593 34 H 4.819444 2.565291 4.533047 2.427126 2.016439 35 H 8.181920 2.592760 4.546241 6.105209 5.843093 36 H 3.766376 6.151540 2.192010 3.379526 3.649040 37 H 2.418921 9.354831 7.662556 5.199132 5.118000 38 H 4.382276 11.125773 8.782312 7.131100 7.081326 39 H 6.740671 13.147172 10.446402 9.416149 9.348571 40 H 7.154204 11.830035 8.235409 9.035285 8.997878 41 H 4.965066 9.503377 5.958860 6.588603 6.579246 42 H 4.860182 6.199275 2.364701 3.300591 4.069528 43 H 3.849150 6.622591 3.922067 2.496828 3.445676 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188338 1.351520 0.000000 9 N 7.950913 6.871360 6.001754 0.000000 10 N 15.511848 14.280506 13.489917 7.598465 0.000000 11 C 1.359401 1.320287 2.080257 7.936894 15.441134 12 C 1.320581 2.207592 1.346212 6.762248 14.289769 13 C 3.587482 2.428054 1.438852 4.647089 12.070936 14 C 4.254575 3.351773 2.457263 3.772902 11.363023 15 C 4.241041 3.171694 2.843946 4.690282 12.118146 16 C 4.074326 3.663096 3.397330 5.663925 13.037244 17 C 4.670709 4.212188 4.344189 6.740549 13.897772 18 C 5.385100 4.399609 4.830119 6.991414 13.896746 19 C 5.482854 3.973517 4.438307 6.251322 13.069945 20 C 4.930481 3.316063 3.464346 5.098643 12.192531 21 C 5.696845 4.549641 3.748415 2.375185 9.921969 22 C 6.681404 5.786430 4.822585 1.342797 8.896292 23 C 8.425431 7.919159 6.780228 2.307138 7.766797 24 C 8.821517 7.957397 6.966793 1.337074 6.853490 25 C 10.242469 9.258895 8.327397 2.434610 5.384534 26 C 11.234432 10.409300 9.393213 3.711252 4.830690 27 C 12.554683 11.630520 10.663012 4.853920 3.507132 28 C 12.962588 11.822414 10.977273 5.054604 2.592735 29 C 12.121242 10.829969 10.087886 4.215158 3.508693 30 C 10.751352 9.512044 8.739220 2.830707 4.830509 31 C 14.366513 13.171624 12.358846 6.452674 1.162935 32 H 2.151630 2.099206 3.122528 8.870574 16.335208 33 H 2.152433 3.232446 2.130942 6.570265 14.008888 34 H 3.911445 4.066822 3.542040 5.856363 13.249538 35 H 6.165973 5.274198 5.823971 7.946891 14.635942 36 H 6.195401 4.693339 4.159589 2.551417 9.719241 37 H 9.158177 8.824511 7.630711 3.342841 7.697713 38 H 11.077459 10.458859 9.351502 4.068004 5.631119 39 H 13.352176 12.528443 11.510810 5.817622 3.488069 40 H 12.624272 11.187211 10.554433 4.857389 3.489997 41 H 10.159937 8.780951 8.117381 2.472130 5.650418 42 H 4.212722 2.498676 2.051537 4.723198 11.907694 43 H 4.005153 3.239838 2.080966 4.567052 11.816136 11 12 13 14 15 11 C 0.000000 12 C 2.088761 0.000000 13 C 3.460685 2.511969 0.000000 14 C 4.247229 3.194143 1.550000 0.000000 15 C 3.960791 3.579783 2.535646 1.560331 0.000000 16 C 4.013410 3.662155 3.533751 2.555559 1.397070 17 C 4.390371 4.605477 4.663531 3.827145 2.396801 18 C 4.761301 5.380945 5.049130 4.357651 2.798354 19 C 4.685438 5.302050 4.399899 3.860808 2.428434 20 C 4.268214 4.461398 3.141395 2.585187 1.395344 21 C 5.595355 4.599539 2.495910 1.476475 2.448847 22 C 6.764536 5.482442 3.543168 2.560520 3.652883 23 C 8.770996 7.151551 5.577880 4.719281 5.889274 24 C 8.956589 7.576190 5.636781 4.780756 5.808343 25 C 10.314484 9.001567 6.956369 6.149894 7.087218 26 C 11.416240 9.959115 8.046315 7.277201 8.302040 27 C 12.680952 11.285203 9.287834 8.539546 9.501132 28 C 12.946205 11.732354 9.571071 8.826948 9.647826 29 C 11.993212 10.939697 8.682126 7.931203 8.631937 30 C 10.652010 9.568837 7.343449 6.557373 7.297414 31 C 14.317810 13.140983 10.944345 10.222021 11.003206 32 H 1.081528 3.132735 4.448409 5.200614 4.705875 33 H 3.149074 1.079615 2.838772 3.303830 3.989265 34 H 4.211275 3.435716 3.764960 2.778476 2.177673 35 H 5.501786 6.310994 6.119147 5.445075 3.885126 36 H 5.860764 5.208512 2.918535 2.196894 2.685069 37 H 9.609916 7.879383 6.488258 5.668366 6.855447 38 H 11.385474 9.783767 8.064780 7.316902 8.440883 39 H 13.546656 12.065797 10.154168 9.425186 10.437423 40 H 12.389310 11.489817 9.157588 8.432456 9.002106 41 H 9.953115 9.035296 6.738998 5.952727 6.552792 42 H 3.750464 3.337001 1.087642 2.183492 2.840983 43 H 4.126659 2.786697 1.092427 2.158382 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435142 1.397831 0.000000 19 C 2.804562 2.398473 1.385283 0.000000 20 C 2.398066 2.727473 2.373386 1.369765 0.000000 21 C 3.583644 4.728656 5.031388 4.311673 3.016707 22 C 4.563086 5.758719 6.182642 5.561409 4.329622 23 C 6.532108 7.764550 8.366097 7.890796 6.708426 24 C 6.644716 7.773822 8.148440 7.503651 6.356751 25 C 7.959613 9.009263 9.268811 8.556539 7.478123 26 C 9.097659 10.192424 10.543527 9.889084 8.792458 27 C 10.328825 11.366378 11.630105 10.927910 9.882715 28 C 10.554114 11.488315 11.586562 10.796951 9.836524 29 C 9.598440 10.460183 10.445994 9.596511 8.687413 30 C 8.264268 9.177013 9.228556 8.403146 7.431705 31 C 11.917746 12.808254 12.847293 12.034530 11.122830 32 H 4.659016 4.741069 4.937802 4.947399 4.799854 33 H 4.002648 5.102719 6.035886 6.007409 5.072410 34 H 1.083584 2.134718 3.403546 3.886691 3.398423 35 H 3.400399 2.140388 1.090655 2.178208 3.381244 36 H 3.975995 4.902495 4.897479 3.942604 2.709916 37 H 7.396816 8.638360 9.317939 8.909779 7.740025 38 H 9.147268 10.311444 10.795821 10.224989 9.083894 39 H 11.220814 12.287337 12.609940 11.943552 10.882173 40 H 10.006712 10.767954 10.616807 9.708872 8.895198 41 H 7.577993 8.413703 8.353727 7.467135 6.545491 42 H 4.047160 4.994241 5.081186 4.178183 2.941211 43 H 4.386310 5.611954 6.095722 5.467177 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423974 0.000000 24 C 3.523393 2.222245 1.406018 0.000000 25 C 4.800538 3.603185 2.553236 1.469215 0.000000 26 C 6.013817 4.724611 3.018601 2.505812 1.402004 27 C 7.213757 5.983618 4.403342 3.775199 2.421632 28 C 7.409230 6.328198 5.213378 4.260791 2.791799 29 C 6.470811 5.549829 4.968534 3.755196 2.422233 30 C 5.104679 4.165407 3.793193 2.476342 1.402934 31 C 8.789210 7.742401 6.617689 5.690569 4.221599 32 H 6.510591 7.733100 9.801014 9.936305 11.272077 33 H 4.623133 5.258544 6.615668 7.218700 8.667056 34 H 3.902505 4.656004 6.332070 6.671584 8.048863 35 H 6.077656 7.197444 9.342243 9.095466 10.163667 36 H 1.084729 2.090553 4.458337 3.863925 4.920848 37 H 4.838846 3.488582 1.082301 2.238783 2.936743 38 H 6.192704 4.836626 2.714694 2.745034 2.168143 39 H 8.148355 6.872900 5.059972 4.653391 3.406665 40 H 6.957363 6.195735 5.915178 4.625267 3.407903 41 H 4.479219 3.779445 4.067050 2.667047 2.150892 42 H 2.683731 3.844829 6.018359 5.834059 7.026519 43 H 2.807703 3.485156 5.165450 5.367757 6.687010 26 27 28 29 30 26 C 0.000000 27 C 1.386785 0.000000 28 C 2.410295 1.401792 0.000000 29 C 2.795627 2.432875 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385640 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408591 13.654690 13.866741 12.866682 11.541180 33 H 9.511150 10.867292 11.431667 10.748693 9.377139 34 H 9.074166 10.359377 10.722528 9.878808 8.525112 35 H 11.442587 12.489448 12.391758 11.227157 10.057585 36 H 6.242368 7.315918 7.307087 6.222013 4.923204 37 H 2.882096 4.213779 5.257487 5.297886 4.309609 38 H 1.084877 2.131393 3.386760 3.880371 3.411768 39 H 2.149974 1.084828 2.159185 3.414551 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400211 3.878897 3.396903 2.147384 1.084601 42 H 8.195482 9.350687 9.489286 8.506198 7.223088 43 H 7.652375 8.913491 9.310307 8.542201 7.219692 31 32 33 34 35 31 C 0.000000 32 H 15.222949 0.000000 33 H 12.852145 4.165192 0.000000 34 H 12.112680 4.939348 3.522781 0.000000 35 H 13.614121 5.502506 6.990176 4.269309 0.000000 36 H 8.624412 6.675391 5.406663 4.531690 5.891597 37 H 6.588738 10.657331 7.237522 7.089486 10.281849 38 H 4.579074 12.411783 9.230631 8.997816 11.724128 39 H 2.671529 14.541454 11.582265 11.184781 13.475177 40 H 2.673431 13.209073 11.385868 10.386386 11.338323 41 H 4.595686 10.793397 8.954174 7.952026 9.161719 42 H 10.813009 4.593840 3.831037 4.508142 6.114883 43 H 10.687072 5.155830 2.775989 4.419580 7.172785 36 37 38 39 40 36 H 0.000000 37 H 5.538100 0.000000 38 H 6.592442 2.217673 0.000000 39 H 8.315432 4.660113 2.455896 0.000000 40 H 6.552520 6.323084 4.965310 4.308327 0.000000 41 H 4.121663 4.793276 4.305499 4.963713 2.482559 42 H 2.687709 6.989966 8.340664 10.266289 8.872703 43 H 3.385898 5.986692 7.573499 9.713308 9.105223 41 42 43 41 H 0.000000 42 H 6.523092 0.000000 43 H 6.749015 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400428 0.0577834 0.0549565 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652348468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1204691689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000284 -0.000162 0.000088 Rot= 1.000000 0.000003 -0.000001 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2975 2943. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000301 -0.000000111 0.000000218 2 9 -0.000000074 0.000001115 -0.000000022 3 9 0.000000689 -0.000000008 0.000000335 4 8 -0.000000303 0.000000201 0.000000031 5 1 -0.000000280 0.000000415 -0.000000349 6 7 -0.000000106 0.000000357 -0.000000546 7 7 0.000000512 -0.000000449 -0.000000368 8 7 -0.000000087 -0.000000214 0.000000316 9 7 0.000000299 0.000000097 -0.000000116 10 7 0.000000579 -0.000000785 0.000000309 11 6 -0.000000331 0.000000902 -0.000000485 12 6 -0.000000372 0.000000160 0.000000103 13 6 -0.000000520 -0.000000359 0.000000003 14 6 -0.000000552 0.000000564 0.000000573 15 6 0.000000207 0.000000113 -0.000000010 16 6 0.000000299 0.000001173 -0.000000033 17 6 -0.000000219 0.000001150 -0.000000252 18 6 0.000000561 0.000000676 0.000000406 19 6 0.000000278 0.000000600 0.000000183 20 6 0.000000047 0.000000351 0.000000666 21 6 0.000000211 -0.000000502 -0.000000777 22 6 -0.000000210 -0.000000148 -0.000000293 23 6 -0.000000441 -0.000000040 -0.000000768 24 6 -0.000000309 -0.000000743 0.000000732 25 6 -0.000000019 -0.000000201 0.000000053 26 6 -0.000000095 -0.000000679 -0.000000624 27 6 -0.000000183 -0.000000218 0.000000292 28 6 0.000000493 -0.000000847 -0.000000036 29 6 0.000000221 -0.000000334 0.000000499 30 6 0.000000337 -0.000000860 -0.000000134 31 6 -0.000000205 -0.000000819 0.000000122 32 1 0.000000033 0.000000295 -0.000000093 33 1 -0.000000485 0.000000131 -0.000000165 34 1 -0.000000452 0.000000653 -0.000000142 35 1 0.000000248 0.000001059 0.000000326 36 1 0.000000252 0.000000087 0.000000162 37 1 -0.000000539 -0.000000420 -0.000000368 38 1 -0.000000258 -0.000000505 -0.000000281 39 1 -0.000000135 -0.000000739 -0.000000169 40 1 0.000000591 -0.000000520 0.000000389 41 1 0.000000351 -0.000000218 0.000000236 42 1 0.000000231 -0.000000131 0.000000086 43 1 0.000000037 -0.000000250 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000696 RMS 0.000000167 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 DE= 1.77D-11 DEPred=-7.43D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 6.60D-04 DXMaxT set to 1.91D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00312 0.00542 0.00724 0.01146 Eigenvalues --- 0.01301 0.01450 0.01557 0.01566 0.01794 Eigenvalues --- 0.01812 0.01831 0.01898 0.02016 0.02062 Eigenvalues --- 0.02070 0.02122 0.02127 0.02133 0.02165 Eigenvalues --- 0.02167 0.02183 0.02195 0.02200 0.02233 Eigenvalues --- 0.02273 0.02362 0.02422 0.02450 0.02479 Eigenvalues --- 0.02543 0.03927 0.04552 0.05249 0.05478 Eigenvalues --- 0.05665 0.06543 0.06583 0.07181 0.07359 Eigenvalues --- 0.08004 0.08444 0.09164 0.11998 0.12736 Eigenvalues --- 0.15203 0.15603 0.15855 0.15906 0.15970 Eigenvalues --- 0.16000 0.16001 0.16007 0.16016 0.16102 Eigenvalues --- 0.16135 0.16632 0.19244 0.21177 0.22042 Eigenvalues --- 0.22897 0.23069 0.23380 0.23706 0.23933 Eigenvalues --- 0.24034 0.24479 0.24710 0.24804 0.24967 Eigenvalues --- 0.25044 0.25442 0.25867 0.25925 0.26228 Eigenvalues --- 0.26871 0.29617 0.33016 0.33896 0.34289 Eigenvalues --- 0.34534 0.34908 0.35001 0.35265 0.35292 Eigenvalues --- 0.35311 0.35381 0.35396 0.35561 0.35748 Eigenvalues --- 0.35858 0.36031 0.36420 0.37199 0.40033 Eigenvalues --- 0.40906 0.41274 0.41349 0.41743 0.42342 Eigenvalues --- 0.43627 0.44092 0.44671 0.45118 0.45488 Eigenvalues --- 0.45969 0.46526 0.46616 0.46972 0.48474 Eigenvalues --- 0.48939 0.51401 0.52107 0.52324 0.52971 Eigenvalues --- 0.53797 0.54377 0.54957 0.56631 0.57601 Eigenvalues --- 0.60032 0.67060 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.76858359D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54350 0.45650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008886 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 3.35891 0.00000 -0.00000 0.00000 0.00000 3.35891 R2 3.18223 -0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 -0.00000 0.00000 -0.00000 2.55203 R4 2.59996 0.00000 -0.00000 0.00000 -0.00000 2.59996 R5 1.82755 -0.00000 0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 0.00000 0.00000 2.66601 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 0.00000 -0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 0.00000 -0.00000 0.00000 0.00000 2.92908 R19 2.05535 0.00000 0.00000 -0.00000 0.00000 2.05535 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 -0.00000 0.00000 -0.00000 2.94860 R22 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 -0.00000 -0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 0.00000 2.63682 R25 2.62395 0.00000 0.00000 -0.00000 0.00000 2.62395 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 -0.00000 -0.00000 0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 -0.00000 0.00000 0.00000 2.61781 R29 2.06104 0.00000 0.00000 -0.00000 0.00000 2.06104 R30 2.58848 0.00000 0.00000 -0.00000 0.00000 2.58848 R31 2.60982 0.00000 -0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65699 -0.00000 -0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 -0.00000 -0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R38 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R39 2.05012 -0.00000 0.00000 -0.00000 0.00000 2.05012 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 0.00000 2.05003 R42 2.65065 -0.00000 -0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 -0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 -0.00000 0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 0.00000 -0.00000 1.90287 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78474 0.00000 -0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 0.00000 -0.00000 0.00000 0.00000 2.11048 A7 2.24797 0.00000 -0.00000 0.00000 -0.00000 2.24797 A8 1.95548 0.00000 -0.00000 0.00000 -0.00000 1.95547 A9 2.01095 -0.00000 0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 0.00000 -0.00000 0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21983 0.00000 -0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91699 -0.00000 -0.00000 0.00000 0.00000 1.91699 A18 1.92903 -0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 0.00000 -0.00000 0.00000 1.89000 A20 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 0.00000 -0.00000 0.00000 1.82800 A22 1.95601 0.00000 -0.00000 0.00000 0.00000 1.95601 A23 1.95951 -0.00000 -0.00000 -0.00000 -0.00000 1.95951 A24 1.90626 -0.00000 -0.00000 -0.00000 -0.00000 1.90626 A25 1.93891 0.00000 -0.00000 0.00000 -0.00000 1.93891 A26 1.87548 0.00000 0.00000 -0.00000 0.00000 1.87548 A27 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A28 2.12770 -0.00000 -0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 A30 2.07220 0.00000 -0.00000 0.00000 0.00000 2.07220 A31 2.13393 -0.00000 0.00000 -0.00000 -0.00000 2.13393 A32 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A33 2.06532 0.00000 -0.00000 0.00000 -0.00000 2.06532 A34 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A35 2.12653 -0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 0.00000 -0.00000 0.00000 0.00000 2.07758 A37 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 A38 2.14293 0.00000 -0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 0.00000 -0.00000 0.00000 2.07629 A40 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 A41 2.08975 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000549 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-5.216125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180963 5.337367 7.760747 2 9 0 -0.066044 7.398043 1.235340 3 9 0 2.942140 10.139562 4.857012 4 8 0 2.666530 5.910047 5.075314 5 1 0 1.718433 5.731042 5.009365 6 7 0 4.865247 6.191038 1.580671 7 7 0 4.824043 8.209593 2.602580 8 7 0 4.673334 7.214966 3.505137 9 7 0 1.850558 7.717912 8.777708 10 7 0 -0.032891 9.146870 15.999023 11 6 0 4.938492 7.543798 1.468218 12 6 0 4.689367 6.023484 2.878718 13 6 0 4.376275 7.505362 4.882715 14 6 0 2.866130 7.303584 5.167758 15 6 0 2.033758 8.086841 4.105545 16 6 0 1.298551 7.379804 3.150886 17 6 0 0.637123 8.089833 2.157710 18 6 0 0.641449 9.487222 2.122820 19 6 0 1.402867 10.180586 3.049372 20 6 0 2.095896 9.476670 3.998302 21 6 0 2.500618 7.834317 6.496178 22 6 0 2.165101 7.109389 7.622775 23 6 0 1.772511 5.494022 9.386894 24 6 0 1.638496 6.841584 9.765050 25 6 0 1.282363 7.313067 11.110213 26 6 0 1.203088 6.432965 12.198675 27 6 0 0.863909 6.900465 13.459459 28 6 0 0.600380 8.264752 13.644641 29 6 0 0.679508 9.154794 12.563422 30 6 0 1.019019 8.676805 11.307931 31 6 0 0.251188 8.751053 14.943066 32 1 0 5.088393 8.053113 0.525971 33 1 0 4.570770 5.088810 3.405869 34 1 0 1.273470 6.296801 3.125758 35 1 0 0.008757 9.985272 1.387175 36 1 0 2.498164 8.912174 6.618062 37 1 0 1.633477 4.615554 10.003610 38 1 0 1.414510 5.376065 12.075302 39 1 0 0.805108 6.217803 14.300509 40 1 0 0.474155 10.209548 12.713647 41 1 0 1.082820 9.354785 10.463755 42 1 0 4.666255 8.535881 5.074829 43 1 0 4.940717 6.833359 5.533265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202526 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495166 4.577741 0.967099 0.000000 6 N 6.791721 5.088590 5.479380 4.138338 4.676535 7 N 6.468559 5.142073 3.514087 4.007142 4.645497 8 N 5.277074 5.258061 3.657577 2.862784 3.632654 9 N 2.609669 7.788645 4.735799 4.200227 4.262102 10 N 9.342518 14.866938 11.575001 11.708600 11.640773 11 C 7.215832 5.012071 4.712466 4.565314 5.118064 12 C 5.531460 5.215749 4.889637 2.988272 3.667646 13 C 4.219321 5.748831 2.999403 2.346349 3.198183 14 C 3.325517 4.906167 2.853964 1.410792 1.953250 15 C 4.576219 3.622387 2.367177 2.465621 2.542854 16 C 5.118694 2.351971 3.637103 2.781183 2.519655 17 C 6.430672 1.350476 4.098868 4.169218 3.855523 18 C 7.167819 2.377569 3.632428 5.061063 4.858077 19 C 6.801416 3.631936 2.374575 4.892728 4.872329 20 C 5.594378 4.077822 1.375841 3.769135 3.898006 21 C 2.817104 5.869796 2.862859 2.397748 2.691875 22 C 1.777457 6.772050 4.175545 2.859967 2.988188 23 C 1.683961 8.570497 6.593095 4.422902 4.384274 24 C 2.564014 8.716138 6.055161 4.890628 4.884284 25 C 3.991215 9.966873 7.060202 6.348574 6.317698 26 C 4.674588 11.078664 8.406139 7.290911 7.241854 27 C 6.054190 12.269535 9.424058 8.632743 8.573322 28 C 6.759293 12.457370 9.285536 9.123978 9.068502 29 C 6.316075 11.487710 8.091849 8.399310 8.358542 30 C 5.008440 10.211253 6.888570 7.015323 6.988464 31 C 8.183092 13.777991 10.530796 10.548826 10.485785 32 H 8.256537 5.244095 5.264749 5.581637 6.070376 33 H 4.973723 5.616387 5.501668 2.662256 3.334590 34 H 4.819459 2.565290 4.533046 2.427131 2.016445 35 H 8.181927 2.592760 4.546242 6.105210 5.843092 36 H 3.766376 6.151540 2.192006 3.379524 3.649038 37 H 2.418922 9.354848 7.662554 5.199135 5.118009 38 H 4.382274 11.125881 8.782270 7.131095 7.081373 39 H 6.740670 13.147263 10.446374 9.416148 9.348608 40 H 7.154198 11.829958 8.235445 9.035283 8.997844 41 H 4.965060 9.503282 5.958902 6.588600 6.579201 42 H 4.860177 6.199275 2.364701 3.300591 4.069528 43 H 3.849145 6.622589 3.922067 2.496828 3.445677 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871358 6.001752 0.000000 10 N 15.511853 14.280511 13.489922 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441139 12 C 1.320581 2.207592 1.346211 6.762248 14.289774 13 C 3.587483 2.428056 1.438852 4.647084 12.070940 14 C 4.254576 3.351777 2.457264 3.772902 11.363025 15 C 4.241036 3.171697 2.843944 4.690286 12.118149 16 C 4.074317 3.663097 3.397326 5.663935 13.037250 17 C 4.670699 4.212191 4.344186 6.740558 13.897777 18 C 5.385093 4.399614 4.830119 6.991418 13.896747 19 C 5.482851 3.973523 4.438308 6.251321 13.069944 20 C 4.930479 3.316068 3.464347 5.098641 12.192531 21 C 5.696845 4.549642 3.748415 2.375185 9.921972 22 C 6.681406 5.786431 4.822585 1.342798 8.896293 23 C 8.425435 7.919160 6.780228 2.307138 7.766790 24 C 8.821519 7.957395 6.966791 1.337074 6.853488 25 C 10.242470 9.258892 8.327395 2.434611 5.384532 26 C 11.234409 10.409264 9.393175 3.711243 4.830690 27 C 12.554664 11.630490 10.662981 4.853915 3.507131 28 C 12.962591 11.822415 10.977275 5.054604 2.592735 29 C 12.121266 10.830003 10.087920 4.215166 3.508693 30 C 10.751377 9.512079 8.739256 2.830718 4.830509 31 C 14.366518 13.171628 12.358850 6.452675 1.162935 32 H 2.151630 2.099207 3.122530 8.870574 16.335213 33 H 2.152434 3.232446 2.130941 6.570265 14.008892 34 H 3.911437 4.066824 3.542037 5.856374 13.249544 35 H 6.165968 5.274204 5.823972 7.946894 14.635941 36 H 6.195399 4.693339 4.159589 2.551416 9.719247 37 H 9.158187 8.824515 7.630716 3.342841 7.697700 38 H 11.077412 10.458789 9.351429 4.067987 5.631121 39 H 13.352143 12.528393 11.510759 5.817614 3.488069 40 H 12.624312 11.187270 10.554491 4.857401 3.489997 41 H 10.159982 8.781019 8.117450 2.472151 5.650419 42 H 4.212722 2.498675 2.051536 4.723190 11.907699 43 H 4.005156 3.239838 2.080966 4.567047 11.816141 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194143 1.550000 0.000000 15 C 3.960791 3.579777 2.535646 1.560330 0.000000 16 C 4.013406 3.662145 3.533749 2.555560 1.397069 17 C 4.390367 4.605467 4.663530 3.827146 2.396801 18 C 4.761300 5.380939 5.049130 4.357651 2.798354 19 C 4.685440 5.302047 4.399900 3.860807 2.428434 20 C 4.268216 4.461395 3.141396 2.585186 1.395345 21 C 5.595356 4.599538 2.495909 1.476474 2.448848 22 C 6.764538 5.482443 3.543164 2.560520 3.652886 23 C 8.770999 7.151554 5.577876 4.719283 5.889279 24 C 8.956589 7.576190 5.636775 4.780756 5.808347 25 C 10.314484 9.001567 6.956365 6.149893 7.087221 26 C 11.416212 9.959087 8.046268 7.277190 8.302053 27 C 12.680928 11.285180 9.287796 8.539538 9.501144 28 C 12.946207 11.732357 9.571072 8.826949 9.647828 29 C 11.993240 10.939724 8.682165 7.931214 8.631930 30 C 10.652038 9.568866 7.343490 6.557384 7.297405 31 C 14.317814 13.140987 10.944348 10.222023 11.003209 32 H 1.081528 3.132736 4.448411 5.200617 4.705877 33 H 3.149075 1.079615 2.838771 3.303827 3.989256 34 H 4.211273 3.435706 3.764958 2.778478 2.177673 35 H 5.501787 6.310989 6.119148 5.445075 3.885126 36 H 5.860763 5.208511 2.918536 2.196893 2.685068 37 H 9.609924 7.879391 6.488258 5.668369 6.855452 38 H 11.385418 9.783710 8.064693 7.316878 8.440901 39 H 13.546616 12.065759 10.154107 9.425173 10.437442 40 H 12.389358 11.489863 9.157656 8.432474 9.002093 41 H 9.953168 9.035349 6.739082 5.952748 6.552771 42 H 3.750464 3.337001 1.087642 2.183492 2.840984 43 H 4.126661 2.786699 1.092427 2.158383 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804562 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728658 5.031388 4.311671 3.016705 22 C 4.563094 5.758726 6.182646 5.561408 4.329620 23 C 6.532121 7.764563 8.366105 7.890798 6.708426 24 C 6.644728 7.773834 8.148446 7.503651 6.356751 25 C 7.959624 9.009274 9.268816 8.556538 7.478121 26 C 9.097698 10.192473 10.543565 9.889101 8.792461 27 C 10.328860 11.366422 11.630140 10.927926 9.882718 28 C 10.554122 11.488322 11.586564 10.796950 9.836523 29 C 9.598419 10.460153 10.445962 9.596491 8.687408 30 C 8.264244 9.176978 9.228520 8.403124 7.431698 31 C 11.917752 12.808259 12.847293 12.034529 11.122830 32 H 4.659014 4.741067 4.937803 4.947402 4.799856 33 H 4.002635 5.102707 6.035876 6.007402 5.072404 34 H 1.083584 2.134717 3.403545 3.886690 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381244 36 H 3.975995 4.902495 4.897476 3.942599 2.709911 37 H 7.396829 8.638373 9.317946 8.909780 7.740026 38 H 9.147329 10.311523 10.795885 10.225017 9.083897 39 H 11.220866 12.287404 12.609996 11.943578 10.882179 40 H 10.006672 10.767895 10.616748 9.708838 8.895189 41 H 7.577938 8.413628 8.353654 7.467091 6.545477 42 H 4.047159 4.994241 5.081188 4.178185 2.941213 43 H 4.386309 5.611953 6.095722 5.467178 4.175668 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222245 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013805 4.724604 3.018604 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409231 6.328198 5.213372 4.260789 2.791797 29 C 6.470824 5.549835 4.968525 3.755195 2.422232 30 C 5.104693 4.165413 3.793184 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733102 9.801018 9.936305 11.272076 33 H 4.623131 5.258543 6.615671 7.218700 8.667056 34 H 3.902509 4.656014 6.332086 6.671598 8.048876 35 H 6.077655 7.197446 9.342251 9.095472 10.163672 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192678 4.836610 2.714704 2.745028 2.168141 39 H 8.148341 6.872892 5.059975 4.653389 3.406665 40 H 6.957384 6.195745 5.915167 4.625267 3.407902 41 H 4.479246 3.779458 4.067037 2.667048 2.150892 42 H 2.683730 3.844824 6.018352 5.834050 7.026511 43 H 2.807704 3.485153 5.165444 5.367750 6.687004 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401792 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408565 13.654668 13.866742 12.866709 11.541206 33 H 9.511124 10.867271 11.431669 10.748718 9.377165 34 H 9.074211 10.359417 10.722536 9.878786 8.525087 35 H 11.442633 12.489490 12.391759 11.227115 10.057540 36 H 6.242351 7.315905 7.307089 6.222032 4.923225 37 H 2.882105 4.213781 5.257476 5.297868 4.309591 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149974 1.084828 2.159185 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195423 9.350638 9.489285 8.506247 7.223140 43 H 7.652312 8.913440 9.310308 8.542252 7.219749 31 32 33 34 35 31 C 0.000000 32 H 15.222953 0.000000 33 H 12.852149 4.165193 0.000000 34 H 12.112687 4.939347 3.522767 0.000000 35 H 13.614120 5.502509 6.990167 4.269308 0.000000 36 H 8.624416 6.675390 5.406661 4.531692 5.891593 37 H 6.588726 10.657339 7.237530 7.089502 10.281855 38 H 4.579076 12.411730 9.230577 8.997888 11.724206 39 H 2.671528 14.541416 11.582229 11.184841 13.475244 40 H 2.673431 13.209119 11.385909 10.386342 11.338248 41 H 4.595686 10.793447 8.954222 7.951969 9.161628 42 H 10.813011 4.593841 3.831036 4.508141 6.114885 43 H 10.687076 5.155831 2.775991 4.419579 7.172786 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592408 2.217709 0.000000 39 H 8.315412 4.660123 2.455899 0.000000 40 H 6.552553 6.323060 4.965310 4.308328 0.000000 41 H 4.121706 4.793252 4.305498 4.963714 2.482560 42 H 2.687709 6.989963 8.340557 10.266212 8.872789 43 H 3.385900 5.986692 7.573380 9.713225 9.105312 41 42 43 41 H 0.000000 42 H 6.523199 0.000000 43 H 6.749125 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400434 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1650602915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1202945721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000126 0.000070 -0.000037 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2551 369. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000374 -0.000000090 -0.000000296 2 9 -0.000000069 0.000001192 0.000000007 3 9 0.000000509 0.000000188 0.000000452 4 8 -0.000000264 0.000000345 -0.000000198 5 1 -0.000000362 0.000000349 -0.000000275 6 7 -0.000000313 0.000000145 -0.000000156 7 7 0.000000167 0.000000095 -0.000000054 8 7 -0.000000137 -0.000000008 0.000000037 9 7 0.000000084 -0.000000131 0.000000017 10 7 0.000000407 -0.000000827 0.000000231 11 6 -0.000000122 0.000000430 0.000000055 12 6 -0.000000300 0.000000038 -0.000000369 13 6 -0.000000125 -0.000000124 -0.000000216 14 6 -0.000000189 -0.000000066 0.000000370 15 6 0.000000046 0.000000678 -0.000000096 16 6 0.000000004 0.000000717 -0.000000006 17 6 -0.000000030 0.000000861 0.000000007 18 6 0.000000346 0.000000985 0.000000374 19 6 0.000000425 0.000000515 0.000000349 20 6 0.000000269 0.000000198 0.000000183 21 6 0.000000119 -0.000000104 -0.000000251 22 6 -0.000000075 -0.000000173 -0.000000185 23 6 -0.000000392 -0.000000143 -0.000000249 24 6 -0.000000153 -0.000000426 0.000000086 25 6 -0.000000014 -0.000000367 0.000000006 26 6 -0.000000132 -0.000000496 -0.000000293 27 6 -0.000000093 -0.000000576 -0.000000011 28 6 0.000000265 -0.000000693 0.000000045 29 6 0.000000321 -0.000000459 0.000000200 30 6 0.000000253 -0.000000519 0.000000107 31 6 0.000000183 -0.000000720 0.000000287 32 1 0.000000018 0.000000319 0.000000021 33 1 -0.000000495 0.000000046 -0.000000300 34 1 -0.000000313 0.000000648 -0.000000149 35 1 0.000000347 0.000001111 0.000000300 36 1 0.000000244 -0.000000017 0.000000177 37 1 -0.000000504 -0.000000345 -0.000000416 38 1 -0.000000331 -0.000000598 -0.000000276 39 1 -0.000000172 -0.000000751 -0.000000156 40 1 0.000000541 -0.000000476 0.000000394 41 1 0.000000360 -0.000000276 0.000000251 42 1 0.000000139 -0.000000166 0.000000091 43 1 -0.000000089 -0.000000308 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000361 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 0.000000046 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 29 DE= -1.21D-10 DEPred=-5.22D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 3.03D-04 DXMaxT set to 1.91D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00298 0.00543 0.00700 0.01135 Eigenvalues --- 0.01296 0.01457 0.01560 0.01573 0.01795 Eigenvalues --- 0.01821 0.01842 0.01900 0.02017 0.02062 Eigenvalues --- 0.02077 0.02122 0.02128 0.02131 0.02165 Eigenvalues --- 0.02167 0.02183 0.02196 0.02200 0.02238 Eigenvalues --- 0.02275 0.02365 0.02428 0.02449 0.02481 Eigenvalues --- 0.02546 0.03955 0.04572 0.05287 0.05494 Eigenvalues --- 0.05680 0.06541 0.06620 0.07211 0.07370 Eigenvalues --- 0.07975 0.08444 0.09179 0.11972 0.12774 Eigenvalues --- 0.15206 0.15594 0.15848 0.15913 0.15969 Eigenvalues --- 0.15999 0.16002 0.16006 0.16018 0.16104 Eigenvalues --- 0.16140 0.16635 0.19384 0.21209 0.22036 Eigenvalues --- 0.22927 0.23087 0.23394 0.23694 0.23898 Eigenvalues --- 0.24036 0.24538 0.24691 0.24789 0.24961 Eigenvalues --- 0.25059 0.25441 0.25870 0.25971 0.26332 Eigenvalues --- 0.26914 0.29670 0.32940 0.33891 0.34284 Eigenvalues --- 0.34483 0.34910 0.35008 0.35260 0.35292 Eigenvalues --- 0.35311 0.35384 0.35406 0.35569 0.35748 Eigenvalues --- 0.35871 0.36049 0.36411 0.37073 0.40204 Eigenvalues --- 0.40966 0.41296 0.41327 0.41728 0.42344 Eigenvalues --- 0.43626 0.44012 0.44671 0.45064 0.45462 Eigenvalues --- 0.45963 0.46549 0.46629 0.46958 0.48470 Eigenvalues --- 0.48947 0.51459 0.52134 0.52311 0.52969 Eigenvalues --- 0.53758 0.54414 0.55031 0.56685 0.57388 Eigenvalues --- 0.60018 0.66930 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.48234777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.35791273D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 0.00000 0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 0.00000 0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 -0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 -0.00000 0.00000 0.00000 0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65699 -0.00000 0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 -0.00000 0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R38 2.62064 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 -0.00000 0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 0.00000 0.00000 0.00000 0.00000 1.95547 A9 2.01094 0.00000 0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A16 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91699 0.00000 0.00000 0.00000 0.00000 1.91699 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 0.00000 0.00000 0.00000 1.95601 A23 1.95951 -0.00000 0.00000 0.00000 0.00000 1.95951 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93891 0.00000 0.00000 0.00000 0.00000 1.93891 A26 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A30 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 0.00000 0.00000 0.00000 0.00000 2.13393 A32 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A33 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A35 2.12653 -0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 A38 2.14293 0.00000 0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A40 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 A41 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A42 2.14430 -0.00000 0.00000 -0.00000 -0.00000 2.14430 A43 2.22108 0.00000 0.00000 0.00000 0.00000 2.22108 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01459 -0.00000 0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 -0.00000 0.00000 -0.00000 -0.00000 1.96830 A47 2.19501 0.00000 0.00000 0.00000 0.00000 2.19501 A48 2.11841 0.00000 0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 0.00000 0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99812 -0.00000 0.00000 -0.00000 -0.00000 1.99812 A53 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A54 2.18575 0.00000 0.00000 -0.00000 -0.00000 2.18575 A55 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A57 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 0.00000 0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A60 2.07085 -0.00000 0.00000 0.00000 0.00000 2.07085 A61 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A63 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A64 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D82 -3.00295 0.00000 0.00000 0.00001 0.00001 -3.00294 D83 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D84 0.01133 0.00000 0.00000 0.00000 0.00000 0.01133 D85 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D86 -3.12763 0.00000 0.00000 0.00000 0.00000 -3.12763 D87 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 -0.00000 0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D94 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 -0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 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=-1.358465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180960 5.337366 7.760747 2 9 0 -0.066044 7.398044 1.235343 3 9 0 2.942143 10.139562 4.857014 4 8 0 2.666533 5.910047 5.075315 5 1 0 1.718436 5.731043 5.009364 6 7 0 4.865241 6.191038 1.580668 7 7 0 4.824042 8.209593 2.602578 8 7 0 4.673334 7.214965 3.505135 9 7 0 1.850563 7.717912 8.777709 10 7 0 -0.032895 9.146870 15.999022 11 6 0 4.938486 7.543798 1.468216 12 6 0 4.689364 6.023484 2.878716 13 6 0 4.376278 7.505362 4.882713 14 6 0 2.866134 7.303584 5.167759 15 6 0 2.033760 8.086841 4.105546 16 6 0 1.298553 7.379804 3.150888 17 6 0 0.637125 8.089834 2.157712 18 6 0 0.641451 9.487222 2.122823 19 6 0 1.402870 10.180585 3.049374 20 6 0 2.095900 9.476669 3.998303 21 6 0 2.500623 7.834316 6.496179 22 6 0 2.165104 7.109389 7.622776 23 6 0 1.772507 5.494022 9.386893 24 6 0 1.638496 6.841584 9.765050 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203092 6.432966 12.198676 27 6 0 0.863912 6.900466 13.459460 28 6 0 0.600378 8.264753 13.644641 29 6 0 0.679502 9.154794 12.563421 30 6 0 1.019013 8.676804 11.307930 31 6 0 0.251184 8.751054 14.943066 32 1 0 5.088385 8.053113 0.525968 33 1 0 4.570767 5.088810 3.405867 34 1 0 1.273471 6.296802 3.125761 35 1 0 0.008759 9.985273 1.387177 36 1 0 2.498172 8.912173 6.618064 37 1 0 1.633468 4.615554 10.003608 38 1 0 1.414520 5.376067 12.075305 39 1 0 0.805115 6.217805 14.300511 40 1 0 0.474146 10.209546 12.713645 41 1 0 1.082812 9.354783 10.463753 42 1 0 4.666257 8.535881 5.074827 43 1 0 4.940721 6.833360 5.533263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202522 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244103 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791723 5.088583 5.479378 4.138336 4.676530 7 N 6.468561 5.142070 3.514087 4.007142 4.645495 8 N 5.277078 5.258058 3.657576 2.862784 3.632652 9 N 2.609669 7.788644 4.735798 4.200227 4.262104 10 N 9.342518 14.866934 11.575001 11.708600 11.640774 11 C 7.215833 5.012065 4.712465 4.565313 5.118060 12 C 5.531462 5.215744 4.889636 2.988270 3.667642 13 C 4.219325 5.748830 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576218 3.622387 2.367177 2.465621 2.542853 16 C 5.118691 2.351972 3.637103 2.781183 2.519653 17 C 6.430669 1.350476 4.098869 4.169218 3.855522 18 C 7.167816 2.377569 3.632428 5.061063 4.858076 19 C 6.801414 3.631936 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397748 2.691876 22 C 1.777457 6.772049 4.175545 2.859967 2.988189 23 C 1.683961 8.570493 6.593095 4.422903 4.384275 24 C 2.564014 8.716136 6.055161 4.890628 4.884286 25 C 3.991215 9.966870 7.060202 6.348574 6.317700 26 C 4.674589 11.078663 8.406138 7.290911 7.241857 27 C 6.054190 12.269533 9.424057 8.632743 8.573324 28 C 6.759293 12.457367 9.285535 9.123978 9.068503 29 C 6.316075 11.487705 8.091849 8.399310 8.358543 30 C 5.008440 10.211248 6.888571 7.015323 6.988464 31 C 8.183092 13.777987 10.530796 10.548826 10.485787 32 H 8.256539 5.244088 5.264748 5.581636 6.070371 33 H 4.973725 5.616382 5.501666 2.662253 3.334585 34 H 4.819456 2.565290 4.533046 2.427131 2.016442 35 H 8.181924 2.592760 4.546242 6.105210 5.843091 36 H 3.766376 6.151542 2.192006 3.379524 3.649040 37 H 2.418922 9.354842 7.662554 5.199135 5.118009 38 H 4.382275 11.125881 8.782268 7.131096 7.081376 39 H 6.740670 13.147263 10.446373 9.416148 9.348610 40 H 7.154198 11.829952 8.235445 9.035283 8.997844 41 H 4.965059 9.503276 5.958902 6.588600 6.579200 42 H 4.860182 6.199273 2.364700 3.300591 4.069527 43 H 3.849152 6.622589 3.922066 2.496829 3.445678 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950913 6.871359 6.001752 0.000000 10 N 15.511854 14.280513 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080258 7.936893 15.441140 12 C 1.320581 2.207592 1.346211 6.762248 14.289776 13 C 3.587483 2.428056 1.438852 4.647086 12.070944 14 C 4.254575 3.351778 2.457264 3.772902 11.363025 15 C 4.241033 3.171696 2.843943 4.690285 12.118148 16 C 4.074312 3.663095 3.397324 5.663934 13.037248 17 C 4.670693 4.212188 4.344184 6.740557 13.897774 18 C 5.385087 4.399610 4.830116 6.991418 13.896744 19 C 5.482846 3.973520 4.438306 6.251320 13.069942 20 C 4.930475 3.316066 3.464345 5.098640 12.192530 21 C 5.696844 4.549642 3.748415 2.375186 9.921973 22 C 6.681405 5.786432 4.822586 1.342798 8.896293 23 C 8.425437 7.919163 6.780231 2.307138 7.766790 24 C 8.821519 7.957397 6.966793 1.337074 6.853488 25 C 10.242470 9.258894 8.327397 2.434611 5.384532 26 C 11.234410 10.409265 9.393177 3.711243 4.830690 27 C 12.554665 11.630492 10.662982 4.853915 3.507131 28 C 12.962592 11.822417 10.977277 5.054604 2.592736 29 C 12.121267 10.830006 10.087923 4.215167 3.508693 30 C 10.751377 9.512081 8.739259 2.830718 4.830510 31 C 14.366519 13.171631 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870573 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008894 34 H 3.911433 4.066823 3.542036 5.856373 13.249541 35 H 6.165961 5.274200 5.823969 7.946894 14.635938 36 H 6.195397 4.693338 4.159588 2.551416 9.719247 37 H 9.158189 8.824519 7.630720 3.342841 7.697700 38 H 11.077411 10.458789 9.351429 4.067986 5.631121 39 H 13.352144 12.528394 11.510761 5.817614 3.488068 40 H 12.624313 11.187274 10.554495 4.857402 3.489997 41 H 10.159983 8.781022 8.117453 2.472152 5.650419 42 H 4.212722 2.498675 2.051536 4.723192 11.907703 43 H 4.005156 3.239837 2.080966 4.567050 11.816146 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194142 1.550000 0.000000 15 C 3.960788 3.579774 2.535645 1.560331 0.000000 16 C 4.013402 3.662141 3.533748 2.555560 1.397069 17 C 4.390362 4.605463 4.663529 3.827146 2.396801 18 C 4.761294 5.380934 5.049128 4.357651 2.798354 19 C 4.685434 5.302043 4.399899 3.860807 2.428433 20 C 4.268212 4.461392 3.141394 2.585186 1.395344 21 C 5.595355 4.599537 2.495909 1.476474 2.448848 22 C 6.764538 5.482443 3.543166 2.560520 3.652885 23 C 8.771001 7.151556 5.577880 4.719283 5.889278 24 C 8.956590 7.576192 5.636778 4.780756 5.808346 25 C 10.314485 9.001568 6.956367 6.149894 7.087220 26 C 11.416212 9.959088 8.046270 7.277189 8.302052 27 C 12.680929 11.285181 9.287798 8.539537 9.501144 28 C 12.946208 11.732358 9.571075 8.826949 9.647827 29 C 11.993241 10.939726 8.682169 7.931214 8.631928 30 C 10.652039 9.568867 7.343494 6.557384 7.297403 31 C 14.317816 13.140989 10.944352 10.222023 11.003208 32 H 1.081528 3.132736 4.448410 5.200617 4.705874 33 H 3.149075 1.079615 2.838771 3.303825 3.989253 34 H 4.211270 3.435703 3.764958 2.778478 2.177673 35 H 5.501780 6.310984 6.119146 5.445075 3.885126 36 H 5.860761 5.208509 2.918534 2.196893 2.685069 37 H 9.609926 7.879394 6.488263 5.668369 6.855451 38 H 11.385418 9.783711 8.064693 7.316877 8.440901 39 H 13.546617 12.065760 10.154109 9.425173 10.437441 40 H 12.389359 11.489865 9.157660 8.432474 9.002091 41 H 9.953170 9.035351 6.739086 5.952748 6.552769 42 H 3.750464 3.337001 1.087642 2.183492 2.840983 43 H 4.126661 2.786700 1.092427 2.158383 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728658 5.031388 4.311671 3.016705 22 C 4.563093 5.758725 6.182645 5.561408 4.329620 23 C 6.532118 7.764560 8.366102 7.890796 6.708425 24 C 6.644726 7.773832 8.148445 7.503650 6.356750 25 C 7.959622 9.009272 9.268814 8.556537 7.478121 26 C 9.097697 10.192472 10.543564 9.889100 8.792460 27 C 10.328859 11.366421 11.630139 10.927925 9.882717 28 C 10.554119 11.488319 11.586562 10.796948 9.836522 29 C 9.598416 10.460149 10.445959 9.596489 8.687406 30 C 8.264241 9.176974 9.228517 8.403121 7.431696 31 C 11.917750 12.808256 12.847291 12.034527 11.122829 32 H 4.659010 4.741061 4.937796 4.947397 4.799853 33 H 4.002631 5.102703 6.035873 6.007398 5.072401 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975996 4.902497 4.897478 3.942601 2.709912 37 H 7.396825 8.638368 9.317942 8.909777 7.740024 38 H 9.147329 10.311523 10.795885 10.225016 9.083896 39 H 11.220866 12.287403 12.609995 11.943577 10.882179 40 H 10.006668 10.767890 10.616744 9.708836 8.895188 41 H 7.577934 8.413623 8.353650 7.467088 6.545475 42 H 4.047158 4.994239 5.081186 4.178183 2.941211 43 H 4.386308 5.611953 6.095721 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553233 1.469215 0.000000 26 C 6.013804 4.724604 3.018605 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470824 5.549835 4.968525 3.755195 2.422232 30 C 5.104694 4.165414 3.793183 2.476342 1.402934 31 C 8.789214 7.742402 6.617683 5.690567 4.221598 32 H 6.510591 7.733102 9.801020 9.936306 11.272077 33 H 4.623129 5.258543 6.615673 7.218701 8.667057 34 H 3.902508 4.656012 6.332083 6.671596 8.048873 35 H 6.077656 7.197446 9.342248 9.095471 10.163670 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192677 4.836610 2.714705 2.745028 2.168141 39 H 8.148341 6.872892 5.059976 4.653389 3.406665 40 H 6.957385 6.195745 5.915166 4.625267 3.407902 41 H 4.479247 3.779458 4.067036 2.667048 2.150892 42 H 2.683730 3.844827 6.018357 5.834053 7.026515 43 H 2.807704 3.485156 5.165451 5.367754 6.687009 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401792 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408565 13.654668 13.866743 12.866710 11.541207 33 H 9.511124 10.867272 11.431671 10.748719 9.377166 34 H 9.074210 10.359415 10.722533 9.878783 8.525083 35 H 11.442632 12.489489 12.391756 11.227111 10.057536 36 H 6.242350 7.315905 7.307090 6.222033 4.923226 37 H 2.882106 4.213781 5.257475 5.297867 4.309590 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159185 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195425 9.350640 9.489289 8.506252 7.223145 43 H 7.652315 8.913444 9.310313 8.542258 7.219755 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852150 4.165194 0.000000 34 H 12.112684 4.939344 3.522764 0.000000 35 H 13.614117 5.502501 6.990163 4.269308 0.000000 36 H 8.624417 6.675389 5.406659 4.531693 5.891595 37 H 6.588726 10.657341 7.237533 7.089498 10.281850 38 H 4.579076 12.411730 9.230577 8.997887 11.724206 39 H 2.671528 14.541417 11.582230 11.184840 13.475244 40 H 2.673431 13.209120 11.385911 10.386337 11.338243 41 H 4.595686 10.793448 8.954223 7.951964 9.161623 42 H 10.813015 4.593840 3.831036 4.508141 6.114883 43 H 10.687081 5.155832 2.775992 4.419580 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592406 2.217711 0.000000 39 H 8.315411 4.660124 2.455900 0.000000 40 H 6.552554 6.323060 4.965310 4.308327 0.000000 41 H 4.121708 4.793251 4.305498 4.963714 2.482560 42 H 2.687707 6.989969 8.340558 10.266214 8.872795 43 H 3.385898 5.986700 7.573382 9.713228 9.105318 41 42 43 41 H 0.000000 42 H 6.523206 0.000000 43 H 6.749132 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400436 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652545517 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1204888124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3374 2688. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000445 -0.000000042 -0.000000052 2 9 -0.000000102 0.000001145 -0.000000042 3 9 0.000000442 0.000000159 0.000000361 4 8 -0.000000397 0.000000190 -0.000000218 5 1 -0.000000310 0.000000327 -0.000000256 6 7 -0.000000276 0.000000191 -0.000000230 7 7 0.000000084 0.000000032 0.000000046 8 7 -0.000000119 -0.000000013 -0.000000036 9 7 0.000000014 -0.000000202 0.000000072 10 7 0.000000395 -0.000000843 0.000000197 11 6 -0.000000059 0.000000322 -0.000000024 12 6 -0.000000331 0.000000133 -0.000000262 13 6 -0.000000008 -0.000000101 -0.000000087 14 6 -0.000000181 0.000000101 0.000000265 15 6 0.000000088 0.000000424 0.000000035 16 6 0.000000031 0.000000714 0.000000065 17 6 -0.000000060 0.000000700 0.000000011 18 6 0.000000150 0.000000660 0.000000108 19 6 0.000000540 0.000001452 0.000000440 20 6 0.000000381 -0.000000026 0.000000404 21 6 0.000000037 -0.000000068 -0.000000013 22 6 -0.000000006 -0.000000141 -0.000000279 23 6 -0.000000313 -0.000000152 -0.000000472 24 6 -0.000000137 -0.000000432 0.000000041 25 6 0.000000004 -0.000000383 -0.000000063 26 6 -0.000000135 -0.000000491 -0.000000318 27 6 -0.000000040 -0.000000759 -0.000000085 28 6 0.000000234 -0.000000689 -0.000000008 29 6 0.000000356 -0.000000396 0.000000090 30 6 0.000000273 -0.000000518 0.000000133 31 6 0.000000196 -0.000000645 0.000000443 32 1 0.000000026 0.000000323 0.000000020 33 1 -0.000000492 0.000000056 -0.000000348 34 1 -0.000000296 0.000000681 -0.000000169 35 1 0.000000343 0.000001170 0.000000287 36 1 0.000000236 -0.000000087 0.000000167 37 1 -0.000000479 -0.000000258 -0.000000448 38 1 -0.000000362 -0.000000545 -0.000000265 39 1 -0.000000183 -0.000000753 -0.000000142 40 1 0.000000529 -0.000000459 0.000000402 41 1 0.000000351 -0.000000272 0.000000273 42 1 0.000000146 -0.000000219 0.000000087 43 1 -0.000000124 -0.000000286 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000068 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 30 DE= 2.73D-12 DEPred=-1.36D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 2.01D-05 DXMaxT set to 9.53D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00294 0.00543 0.00697 0.01126 Eigenvalues --- 0.01297 0.01455 0.01553 0.01587 0.01794 Eigenvalues --- 0.01816 0.01838 0.01893 0.02016 0.02062 Eigenvalues --- 0.02077 0.02122 0.02127 0.02128 0.02165 Eigenvalues --- 0.02167 0.02183 0.02196 0.02200 0.02242 Eigenvalues --- 0.02274 0.02368 0.02429 0.02451 0.02479 Eigenvalues --- 0.02547 0.03952 0.04591 0.05310 0.05493 Eigenvalues --- 0.05680 0.06547 0.06621 0.07216 0.07374 Eigenvalues --- 0.07981 0.08444 0.09192 0.11975 0.12759 Eigenvalues --- 0.15219 0.15566 0.15842 0.15921 0.15968 Eigenvalues --- 0.15999 0.16003 0.16006 0.16024 0.16108 Eigenvalues --- 0.16138 0.16630 0.19205 0.21196 0.22031 Eigenvalues --- 0.22943 0.23093 0.23430 0.23687 0.23869 Eigenvalues --- 0.24034 0.24515 0.24714 0.24819 0.24957 Eigenvalues --- 0.25069 0.25445 0.25873 0.25983 0.26362 Eigenvalues --- 0.26946 0.29656 0.32858 0.34027 0.34369 Eigenvalues --- 0.34543 0.34914 0.35029 0.35265 0.35288 Eigenvalues --- 0.35311 0.35386 0.35421 0.35565 0.35731 Eigenvalues --- 0.35908 0.36090 0.36465 0.36926 0.40239 Eigenvalues --- 0.41070 0.41283 0.41401 0.41840 0.42348 Eigenvalues --- 0.43630 0.43898 0.44667 0.45072 0.45450 Eigenvalues --- 0.45952 0.46545 0.46633 0.46952 0.48639 Eigenvalues --- 0.48915 0.51436 0.52177 0.52362 0.53007 Eigenvalues --- 0.53735 0.54561 0.55109 0.56671 0.57255 Eigenvalues --- 0.60020 0.67190 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.35838637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.22220308D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 -0.00000 0.00000 -0.00000 -0.00000 3.18222 R3 2.55203 0.00000 0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 -0.00000 0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 -0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 -0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 -0.00000 0.00000 -0.00000 -0.00000 2.52670 R15 2.19763 -0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 0.00000 0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R28 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R30 2.58848 0.00000 0.00000 0.00000 0.00000 2.58848 R31 2.60982 -0.00000 0.00000 -0.00000 -0.00000 2.60982 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 -0.00000 0.00000 0.00000 0.00000 2.77641 R36 2.64940 -0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R38 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62064 R39 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55085 0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 -0.00000 0.00000 0.00000 0.00000 1.95548 A9 2.01094 -0.00000 0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A17 1.91699 -0.00000 0.00000 0.00000 0.00000 1.91700 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A20 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 0.00000 0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 -0.00000 0.00000 0.00000 0.00000 1.95601 A23 1.95951 -0.00000 0.00000 0.00000 0.00000 1.95951 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A26 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 0.00000 0.00000 0.00000 2.12770 A29 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A30 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A31 2.13393 -0.00000 0.00000 0.00000 0.00000 2.13393 A32 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A33 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A35 2.12653 -0.00000 0.00000 0.00000 0.00000 2.12653 A36 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A37 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 A38 2.14293 -0.00000 0.00000 -0.00000 -0.00000 2.14293 A39 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A40 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 A41 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A42 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A43 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22108 A44 2.04748 0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01459 0.00000 0.00000 0.00000 0.00000 2.01460 A46 1.96830 -0.00000 0.00000 -0.00000 -0.00000 1.96830 A47 2.19501 0.00000 0.00000 0.00000 0.00000 2.19501 A48 2.11841 -0.00000 0.00000 0.00000 0.00000 2.11841 A49 1.95196 0.00000 0.00000 0.00000 0.00000 1.95196 A50 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99812 -0.00000 0.00000 -0.00000 -0.00000 1.99812 A53 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A54 2.18575 0.00000 0.00000 0.00000 0.00000 2.18575 A55 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A56 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A57 2.08309 0.00000 0.00000 -0.00000 -0.00000 2.08309 A58 2.10369 0.00000 0.00000 0.00000 0.00000 2.10370 A59 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A60 2.07085 -0.00000 0.00000 -0.00000 -0.00000 2.07084 A61 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 0.00000 0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A66 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A67 2.08675 -0.00000 0.00000 0.00000 0.00000 2.08675 A68 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A69 2.10269 0.00000 0.00000 -0.00000 -0.00000 2.10269 A70 2.10483 0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D2 3.07564 -0.00000 0.00000 0.00000 0.00000 3.07565 D3 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00144 D4 3.13051 0.00000 0.00000 0.00001 0.00001 3.13052 D5 -2.88256 0.00000 0.00000 0.00000 0.00000 -2.88256 D6 -0.81797 -0.00000 0.00000 0.00000 0.00000 -0.81797 D7 1.29485 0.00000 0.00000 0.00000 0.00000 1.29486 D8 0.00336 0.00000 0.00000 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0.14456 0.00000 0.00000 -0.00000 -0.00000 0.14456 D46 -3.00573 -0.00000 0.00000 -0.00000 -0.00000 -3.00573 D47 -1.89589 -0.00000 0.00000 -0.00000 -0.00000 -1.89590 D48 1.23700 -0.00000 0.00000 -0.00000 -0.00000 1.23700 D49 2.30306 0.00000 0.00000 -0.00000 -0.00000 2.30306 D50 -0.84723 0.00000 0.00000 -0.00000 -0.00000 -0.84723 D51 -3.06587 0.00000 0.00000 0.00000 0.00000 -3.06587 D52 0.01332 0.00000 0.00000 0.00000 0.00000 0.01332 D53 -0.02616 0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05303 0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 -0.00000 0.00000 -0.00001 -0.00001 0.01775 D56 3.10878 -0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 -0.00000 0.00000 -0.00000 -0.00000 -3.01934 D58 0.07170 -0.00000 0.00000 -0.00000 -0.00000 0.07169 D59 3.13627 -0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 0.00000 0.00000 0.00000 0.00000 -0.04828 D61 0.05496 -0.00000 0.00000 0.00000 0.00000 0.05496 D62 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 0.00000 0.00000 -0.00000 -0.00000 0.07897 D65 0.08004 -0.00000 0.00000 -0.00000 -0.00000 0.08003 D66 -3.01905 -0.00000 0.00000 -0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 0.00000 0.00000 -0.03511 D68 3.06190 0.00000 0.00000 0.00000 0.00000 3.06190 D69 3.04943 0.00000 0.00000 0.00000 0.00000 3.04943 D70 -0.04044 0.00000 0.00000 0.00000 0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 -0.00000 0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00559 D76 3.13506 0.00000 0.00000 0.00001 0.00001 3.13507 D77 -3.12234 -0.00000 0.00000 -0.00001 -0.00001 -3.12235 D78 0.00713 0.00000 0.00000 -0.00000 -0.00000 0.00712 D79 -3.01309 -0.00000 0.00000 -0.00011 -0.00011 -3.01320 D80 0.12588 -0.00000 0.00000 -0.00011 -0.00011 0.12576 D81 0.14128 -0.00000 0.00000 -0.00012 -0.00012 0.14116 D82 -3.00294 -0.00000 0.00000 -0.00012 -0.00012 -3.00306 D83 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D84 0.01133 -0.00000 0.00000 -0.00001 -0.00001 0.01132 D85 0.00356 0.00000 0.00000 -0.00000 -0.00000 0.00356 D86 -3.12763 -0.00000 0.00000 -0.00001 -0.00001 -3.12764 D87 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 D88 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D89 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00332 D90 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.12997 -0.00000 0.00000 0.00001 0.00001 3.12998 D94 -0.00809 0.00000 0.00000 0.00001 0.00001 -0.00809 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 0.00000 0.00000 0.00000 0.00000 3.13713 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.197148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180987 5.337369 7.760750 2 9 0 -0.066042 7.397984 1.235341 3 9 0 2.942090 10.139570 4.857006 4 8 0 2.666558 5.910050 5.075320 5 1 0 1.718464 5.731028 5.009365 6 7 0 4.865269 6.191061 1.580678 7 7 0 4.824028 8.209621 2.602575 8 7 0 4.673337 7.214996 3.505138 9 7 0 1.850552 7.717911 8.777707 10 7 0 -0.032875 9.146874 15.999027 11 6 0 4.938489 7.543822 1.468218 12 6 0 4.689391 6.023512 2.878726 13 6 0 4.376273 7.505396 4.882714 14 6 0 2.866133 7.303591 5.167759 15 6 0 2.033746 8.086830 4.105544 16 6 0 1.298552 7.379776 3.150888 17 6 0 0.637113 8.089790 2.157708 18 6 0 0.641418 9.487178 2.122810 19 6 0 1.402823 10.180561 3.049360 20 6 0 2.095862 9.476659 3.998294 21 6 0 2.500613 7.834321 6.496178 22 6 0 2.165104 7.109391 7.622776 23 6 0 1.772530 5.494021 9.386895 24 6 0 1.638497 6.841582 9.765050 25 6 0 1.282362 7.313064 11.110214 26 6 0 1.202969 6.432944 12.198652 27 6 0 0.863794 6.900446 13.459436 28 6 0 0.600386 8.264753 13.644643 29 6 0 0.679630 9.154813 12.563447 30 6 0 1.019136 8.676821 11.307956 31 6 0 0.251199 8.751056 14.943069 32 1 0 5.088381 8.053134 0.525968 33 1 0 4.570812 5.088839 3.405883 34 1 0 1.273488 6.296773 3.125766 35 1 0 0.008721 9.985214 1.387159 36 1 0 2.498145 8.912178 6.618060 37 1 0 1.633514 4.615551 10.003612 38 1 0 1.414290 5.376026 12.075262 39 1 0 0.804900 6.217769 14.300468 40 1 0 0.474372 10.209582 12.713690 41 1 0 1.083027 9.354815 10.463798 42 1 0 4.666234 8.535921 5.074821 43 1 0 4.940729 6.833408 5.533268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202517 0.000000 3 F 5.663227 5.448084 0.000000 4 O 2.788419 4.942316 4.244104 0.000000 5 H 2.817626 4.495160 4.577741 0.967099 0.000000 6 N 6.791719 5.088591 5.479386 4.138335 4.676527 7 N 6.468560 5.142069 3.514094 4.007140 4.645491 8 N 5.277076 5.258058 3.657581 2.862782 3.632648 9 N 2.609668 7.788644 4.735798 4.200226 4.262107 10 N 9.342522 14.866948 11.574994 11.708601 11.640784 11 C 7.215831 5.012069 4.712474 4.565311 5.118057 12 C 5.531460 5.215749 4.889641 2.988269 3.667639 13 C 4.219327 5.748829 2.999403 2.346348 3.198182 14 C 3.325516 4.906168 2.853964 1.410791 1.953250 15 C 4.576216 3.622387 2.367177 2.465621 2.542852 16 C 5.118686 2.351972 3.637103 2.781182 2.519649 17 C 6.430665 1.350476 4.098869 4.169217 3.855519 18 C 7.167814 2.377570 3.632428 5.061062 4.858075 19 C 6.801415 3.631937 2.374575 4.892729 4.872329 20 C 5.594376 4.077822 1.375842 3.769135 3.898005 21 C 2.817104 5.869797 2.862858 2.397748 2.691879 22 C 1.777456 6.772047 4.175545 2.859966 2.988191 23 C 1.683961 8.570488 6.593094 4.422900 4.384274 24 C 2.564014 8.716134 6.055161 4.890627 4.884288 25 C 3.991216 9.966872 7.060201 6.348574 6.317704 26 C 4.674589 11.078624 8.406152 7.290911 7.241842 27 C 6.054191 12.269501 9.424067 8.632743 8.573314 28 C 6.759296 12.457376 9.285530 9.123979 9.068511 29 C 6.316079 11.487753 8.091829 8.399311 8.358567 30 C 5.008443 10.211298 6.888551 7.015324 6.988490 31 C 8.183095 13.778000 10.530789 10.548827 10.485796 32 H 8.256537 5.244093 5.264758 5.581634 6.070368 33 H 4.973721 5.616389 5.501671 2.662253 3.334584 34 H 4.819449 2.565291 4.533047 2.427130 2.016437 35 H 8.181923 2.592759 4.546243 6.105210 5.843090 36 H 3.766376 6.151545 2.192005 3.379524 3.649043 37 H 2.418920 9.354838 7.662552 5.199131 5.118008 38 H 4.382275 11.125808 8.782297 7.131098 7.081346 39 H 6.740670 13.147206 10.446391 9.416147 9.348589 40 H 7.154202 11.830031 8.235412 9.035284 8.997880 41 H 4.965064 9.503367 5.958865 6.588602 6.579244 42 H 4.860186 6.199270 2.364699 3.300591 4.069527 43 H 3.849154 6.622589 3.922065 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950913 6.871361 6.001752 0.000000 10 N 15.511848 14.280507 13.489917 7.598466 0.000000 11 C 1.359401 1.320287 2.080258 7.936895 15.441135 12 C 1.320581 2.207592 1.346211 6.762246 14.289769 13 C 3.587483 2.428055 1.438852 4.647086 12.070935 14 C 4.254577 3.351778 2.457264 3.772902 11.363023 15 C 4.241039 3.171698 2.843945 4.690285 12.118150 16 C 4.074319 3.663096 3.397325 5.663933 13.037254 17 C 4.670700 4.212187 4.344184 6.740558 13.897785 18 C 5.385092 4.399608 4.830115 6.991421 13.896757 19 C 5.482852 3.973520 4.438306 6.251325 13.069951 20 C 4.930481 3.316068 3.464347 5.098643 12.192533 21 C 5.696845 4.549643 3.748415 2.375185 9.921970 22 C 6.681404 5.786432 4.822585 1.342798 8.896293 23 C 8.425433 7.919162 6.780229 2.307137 7.766795 24 C 8.821518 7.957399 6.966793 1.337074 6.853490 25 C 10.242469 9.258895 8.327395 2.434611 5.384534 26 C 11.234426 10.409292 9.393203 3.711249 4.830691 27 C 12.554678 11.630513 10.663003 4.853919 3.507132 28 C 12.962588 11.822414 10.977272 5.054604 2.592736 29 C 12.121247 10.829977 10.087892 4.215160 3.508694 30 C 10.751357 9.512052 8.739227 2.830710 4.830510 31 C 14.366514 13.171626 12.358845 6.452674 1.162935 32 H 2.151630 2.099206 3.122529 8.870576 16.335210 33 H 2.152433 3.232446 2.130941 6.570261 14.008885 34 H 3.911440 4.066823 3.542037 5.856370 13.249547 35 H 6.165964 5.274196 5.823966 7.946899 14.635957 36 H 6.195399 4.693340 4.159588 2.551417 9.719243 37 H 9.158181 8.824515 7.630714 3.342841 7.697710 38 H 11.077447 10.458843 9.351483 4.068000 5.631120 39 H 13.352168 12.528431 11.510797 5.817620 3.488069 40 H 12.624280 11.187225 10.554444 4.857392 3.489998 41 H 10.159947 8.780968 8.117395 2.472135 5.650419 42 H 4.212722 2.498675 2.051536 4.723195 11.907693 43 H 4.005155 3.239837 2.080966 4.567048 11.816132 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194143 1.550000 0.000000 15 C 3.960793 3.579779 2.535645 1.560331 0.000000 16 C 4.013407 3.662147 3.533747 2.555560 1.397069 17 C 4.390366 4.605467 4.663528 3.827146 2.396801 18 C 4.761297 5.380937 5.049126 4.357651 2.798354 19 C 4.685439 5.302047 4.399898 3.860809 2.428435 20 C 4.268218 4.461396 3.141394 2.585186 1.395344 21 C 5.595357 4.599537 2.495909 1.476474 2.448848 22 C 6.764538 5.482441 3.543166 2.560519 3.652884 23 C 8.771000 7.151552 5.577881 4.719281 5.889275 24 C 8.956591 7.576190 5.636779 4.780756 5.808346 25 C 10.314485 9.001566 6.956367 6.149893 7.087221 26 C 11.416234 9.959106 8.046302 7.277197 8.302044 27 C 12.680947 11.285196 9.287823 8.539543 9.501137 28 C 12.946205 11.732353 9.571069 8.826947 9.647829 29 C 11.993219 10.939701 8.682132 7.931205 8.631938 30 C 10.652017 9.568842 7.343456 6.557375 7.297415 31 C 14.317812 13.140983 10.944344 10.222021 11.003210 32 H 1.081528 3.132736 4.448410 5.200619 4.705879 33 H 3.149075 1.079615 2.838771 3.303826 3.989258 34 H 4.211274 3.435709 3.764958 2.778477 2.177673 35 H 5.501780 6.310985 6.119144 5.445075 3.885126 36 H 5.860764 5.208510 2.918532 2.196893 2.685071 37 H 9.609921 7.879386 6.488261 5.668366 6.855448 38 H 11.385461 9.783752 8.064758 7.316895 8.440889 39 H 13.546647 12.065787 10.154152 9.425183 10.437430 40 H 12.389321 11.489826 9.157601 8.432459 9.002106 41 H 9.953128 9.035307 6.739015 5.952731 6.552790 42 H 3.750463 3.337001 1.087642 2.183492 2.840981 43 H 4.126660 2.786700 1.092427 2.158383 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804563 2.398474 1.385284 0.000000 20 C 2.398065 2.727473 2.373385 1.369765 0.000000 21 C 3.583647 4.728659 5.031390 4.311674 3.016707 22 C 4.563091 5.758724 6.182646 5.561411 4.329621 23 C 6.532114 7.764556 8.366101 7.890797 6.708425 24 C 6.644724 7.773831 8.148446 7.503654 6.356751 25 C 7.959622 9.009274 9.268819 8.556542 7.478123 26 C 9.097674 10.192443 10.543542 9.889091 8.792459 27 C 10.328840 11.366397 11.630121 10.927918 9.882716 28 C 10.554123 11.488327 11.586571 10.796956 9.836524 29 C 9.598442 10.460186 10.445996 9.596511 8.687413 30 C 8.264269 9.177014 9.228556 8.403145 7.431704 31 C 11.917755 12.808266 12.847303 12.034535 11.122831 32 H 4.659015 4.741066 4.937800 4.947402 4.799859 33 H 4.002637 5.102708 6.035876 6.007403 5.072405 34 H 1.083584 2.134717 3.403545 3.886692 3.398423 35 H 3.400399 2.140387 1.090655 2.178209 3.381244 36 H 3.975998 4.902499 4.897482 3.942606 2.709916 37 H 7.396821 8.638365 9.317942 8.909779 7.740024 38 H 9.147287 10.311470 10.795842 10.224999 9.083895 39 H 11.220833 12.287361 12.609961 11.943562 10.882175 40 H 10.006711 10.767951 10.616803 9.708869 8.895197 41 H 7.577987 8.413695 8.353719 7.467129 6.545489 42 H 4.047156 4.994236 5.081181 4.178179 2.941209 43 H 4.386309 5.611952 6.095719 5.467175 4.175666 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789901 2.423974 0.000000 24 C 3.523394 2.222246 1.406018 0.000000 25 C 4.800539 3.603185 2.553235 1.469215 0.000000 26 C 6.013813 4.724609 3.018602 2.505811 1.402003 27 C 7.213755 5.983617 4.403343 3.775198 2.421632 28 C 7.409230 6.328199 5.213377 4.260790 2.791798 29 C 6.470814 5.549831 4.968532 3.755195 2.422233 30 C 5.104683 4.165409 3.793190 2.476342 1.402934 31 C 8.789211 7.742402 6.617688 5.690568 4.221599 32 H 6.510594 7.733103 9.801018 9.936308 11.272078 33 H 4.623129 5.258540 6.615668 7.218697 8.667052 34 H 3.902507 4.656009 6.332076 6.671592 8.048872 35 H 6.077659 7.197448 9.342249 9.095475 10.163678 36 H 1.084729 2.090553 4.458336 3.863924 4.920848 37 H 4.838846 3.488582 1.082301 2.238783 2.936742 38 H 6.192697 4.836622 2.714697 2.745032 2.168142 39 H 8.148352 6.872898 5.059973 4.653391 3.406665 40 H 6.957368 6.195738 5.915175 4.625267 3.407903 41 H 4.479226 3.779448 4.067046 2.667047 2.150892 42 H 2.683731 3.844829 6.018360 5.834057 7.026516 43 H 2.807702 3.485154 5.165451 5.367754 6.687006 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401792 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408586 13.654686 13.866742 12.866690 11.541187 33 H 9.511140 10.867283 11.431664 10.748694 9.377141 34 H 9.074182 10.359393 10.722537 9.878810 8.525113 35 H 11.442607 12.489469 12.391770 11.227159 10.057586 36 H 6.242363 7.315914 7.307087 6.222017 4.923208 37 H 2.882098 4.213780 5.257484 5.297882 4.309604 38 H 1.084877 2.131394 3.386760 3.880372 3.411767 39 H 2.149974 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400211 3.878897 3.396903 2.147384 1.084601 42 H 8.195467 9.350674 9.489283 8.506207 7.223097 43 H 7.652357 8.913475 9.310303 8.542207 7.219701 31 32 33 34 35 31 C 0.000000 32 H 15.222951 0.000000 33 H 12.852142 4.165193 0.000000 34 H 12.112689 4.939348 3.522771 0.000000 35 H 13.614134 5.502502 6.990165 4.269308 0.000000 36 H 8.624413 6.675393 5.406658 4.531693 5.891601 37 H 6.588736 10.657336 7.237523 7.089491 10.281853 38 H 4.579075 12.411771 9.230615 8.997838 11.724154 39 H 2.671528 14.541446 11.582253 11.184802 13.475203 40 H 2.673431 13.209085 11.385873 10.386383 11.338319 41 H 4.595686 10.793410 8.954181 7.952019 9.161709 42 H 10.813007 4.593840 3.831036 4.508139 6.114878 43 H 10.687068 5.155830 2.775991 4.419581 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.538100 0.000000 38 H 6.592433 2.217683 0.000000 39 H 8.315427 4.660116 2.455897 0.000000 40 H 6.552528 6.323078 4.965310 4.308327 0.000000 41 H 4.121673 4.793269 4.305499 4.963714 2.482559 42 H 2.687706 6.989969 8.340639 10.266270 8.872720 43 H 3.385894 5.986696 7.573469 9.713285 9.105238 41 42 43 41 H 0.000000 42 H 6.523115 0.000000 43 H 6.749036 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400434 0.0577833 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1651024378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1203367496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000098 -0.000056 0.000030 Rot= 1.000000 0.000001 -0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3189 1120. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1951 10. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000313 -0.000000179 -0.000000432 2 9 0.000000022 0.000001269 0.000000143 3 9 0.000000388 -0.000000045 0.000000149 4 8 -0.000000128 0.000000139 -0.000000166 5 1 -0.000000529 0.000000367 -0.000000239 6 7 -0.000000237 0.000000274 -0.000000411 7 7 0.000000237 0.000000052 -0.000000016 8 7 -0.000000127 -0.000000068 -0.000000087 9 7 0.000000178 -0.000000241 -0.000000256 10 7 0.000000439 -0.000000852 0.000000169 11 6 -0.000000208 0.000000334 -0.000000061 12 6 -0.000000312 0.000000130 -0.000000038 13 6 -0.000000189 -0.000000249 0.000000059 14 6 -0.000000148 0.000000286 -0.000000094 15 6 0.000000094 0.000000068 0.000000041 16 6 -0.000000069 0.000000750 -0.000000113 17 6 -0.000000009 0.000001295 -0.000000055 18 6 0.000000537 0.000000847 0.000000467 19 6 0.000000132 -0.000000022 0.000000070 20 6 0.000000392 0.000001050 0.000000518 21 6 0.000000113 -0.000000252 -0.000000212 22 6 -0.000000218 0.000000079 0.000000381 23 6 -0.000000413 -0.000000287 -0.000000302 24 6 -0.000000118 -0.000000232 -0.000000002 25 6 0.000000014 -0.000000325 -0.000000070 26 6 -0.000000180 -0.000000608 -0.000000052 27 6 -0.000000087 -0.000000365 0.000000016 28 6 0.000000277 -0.000000712 0.000000017 29 6 0.000000268 -0.000000584 0.000000464 30 6 0.000000225 -0.000000385 0.000000105 31 6 0.000000174 -0.000000760 0.000000122 32 1 0.000000018 0.000000314 -0.000000016 33 1 -0.000000502 0.000000021 -0.000000334 34 1 -0.000000312 0.000000629 -0.000000183 35 1 0.000000365 0.000001123 0.000000421 36 1 0.000000221 0.000000114 0.000000202 37 1 -0.000000545 -0.000000459 -0.000000301 38 1 -0.000000280 -0.000000594 -0.000000324 39 1 -0.000000141 -0.000000749 -0.000000183 40 1 0.000000533 -0.000000503 0.000000356 41 1 0.000000342 -0.000000270 0.000000220 42 1 0.000000170 -0.000000103 0.000000133 43 1 -0.000000073 -0.000000298 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001295 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000088 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 31 DE= 1.32D-10 DEPred=-1.20D-11 R=-1.11D+01 Trust test=-1.11D+01 RLast= 2.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00279 0.00544 0.00686 0.01124 Eigenvalues --- 0.01300 0.01447 0.01552 0.01565 0.01794 Eigenvalues --- 0.01815 0.01830 0.01894 0.02016 0.02062 Eigenvalues --- 0.02080 0.02115 0.02125 0.02128 0.02165 Eigenvalues --- 0.02167 0.02181 0.02196 0.02200 0.02228 Eigenvalues --- 0.02276 0.02366 0.02431 0.02453 0.02478 Eigenvalues --- 0.02549 0.03985 0.04586 0.05330 0.05482 Eigenvalues --- 0.05687 0.06538 0.06612 0.07218 0.07337 Eigenvalues --- 0.07941 0.08444 0.09161 0.11891 0.12760 Eigenvalues --- 0.15178 0.15553 0.15842 0.15904 0.15967 Eigenvalues --- 0.15999 0.16004 0.16006 0.16020 0.16103 Eigenvalues --- 0.16147 0.16570 0.18953 0.21187 0.22028 Eigenvalues --- 0.22914 0.23075 0.23382 0.23678 0.23872 Eigenvalues --- 0.24038 0.24498 0.24690 0.24784 0.24959 Eigenvalues --- 0.25071 0.25445 0.25871 0.25989 0.26379 Eigenvalues --- 0.26897 0.29593 0.32775 0.33932 0.34392 Eigenvalues --- 0.34540 0.34912 0.34990 0.35264 0.35294 Eigenvalues --- 0.35312 0.35386 0.35415 0.35572 0.35767 Eigenvalues --- 0.35869 0.36091 0.36432 0.37115 0.40292 Eigenvalues --- 0.40980 0.41229 0.41426 0.41819 0.42349 Eigenvalues --- 0.43631 0.43892 0.44723 0.45001 0.45447 Eigenvalues --- 0.45963 0.46556 0.46627 0.46951 0.48508 Eigenvalues --- 0.48947 0.51431 0.52191 0.52390 0.53007 Eigenvalues --- 0.53711 0.54402 0.55103 0.56633 0.57162 Eigenvalues --- 0.60020 0.67207 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.13184130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22565 0.77435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 -0.00000 0.00000 3.35891 R2 3.18222 0.00000 0.00000 -0.00000 0.00000 3.18222 R3 2.55203 -0.00000 -0.00000 0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 -0.00000 0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 0.00000 -0.00000 0.00000 2.66601 R7 2.56890 0.00000 -0.00000 0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 0.00000 0.00000 -0.00000 0.00000 2.52670 R15 2.19763 -0.00000 -0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 -0.00000 0.00000 0.00000 2.92908 R19 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 -0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 0.00000 -0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R26 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R27 2.64152 -0.00000 -0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 -0.00000 0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 -0.00000 0.00000 0.00000 2.06104 R30 2.58848 -0.00000 -0.00000 0.00000 0.00000 2.58848 R31 2.60982 0.00000 0.00000 -0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R33 2.65699 0.00000 -0.00000 0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R35 2.77641 0.00000 -0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 0.00000 -0.00000 -0.00000 -0.00000 2.65116 R38 2.62064 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 0.00000 0.00000 -0.00000 0.00000 2.05012 R40 2.64900 -0.00000 -0.00000 0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 -0.00000 -0.00000 0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 -0.00000 -0.00000 0.00000 0.00000 2.05037 R46 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55085 -0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A7 2.24797 -0.00000 -0.00000 0.00000 -0.00000 2.24797 A8 1.95548 0.00000 -0.00000 0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 -0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 -0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21983 0.00000 -0.00000 0.00000 -0.00000 2.21983 A14 2.13854 -0.00000 0.00000 -0.00000 0.00000 2.13854 A15 1.92937 -0.00000 -0.00000 0.00000 0.00000 1.92937 A16 1.88104 0.00000 -0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 0.00000 -0.00000 -0.00000 -0.00000 1.91699 A18 1.92903 0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 -0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 -0.00000 0.00000 -0.00000 1.95601 A23 1.95951 -0.00000 -0.00000 -0.00000 -0.00000 1.95950 A24 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 0.00000 0.00000 -0.00000 -0.00000 1.93891 A26 1.87548 -0.00000 -0.00000 0.00000 0.00000 1.87549 A27 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A28 2.12770 -0.00000 -0.00000 0.00000 -0.00000 2.12770 A29 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 A30 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 0.00000 -0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 -0.00000 -0.00000 0.00000 0.00000 2.07540 A33 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 A34 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A35 2.12653 0.00000 -0.00000 0.00000 -0.00000 2.12653 A36 2.07758 -0.00000 -0.00000 0.00000 -0.00000 2.07758 A37 2.06184 0.00000 0.00000 -0.00000 0.00000 2.06184 A38 2.14293 -0.00000 0.00000 -0.00000 -0.00000 2.14293 A39 2.07629 0.00000 0.00000 -0.00000 0.00000 2.07629 A40 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 A41 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A42 2.14430 -0.00000 -0.00000 0.00000 -0.00000 2.14430 A43 2.22108 0.00000 0.00000 -0.00000 0.00000 2.22108 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01460 -0.00000 -0.00000 0.00000 -0.00000 2.01459 A46 1.96830 0.00000 0.00000 -0.00000 0.00000 1.96830 A47 2.19501 -0.00000 -0.00000 0.00000 -0.00000 2.19501 A48 2.11841 -0.00000 -0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 -0.00000 -0.00000 0.00000 -0.00000 1.95196 A50 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A51 2.22992 0.00000 -0.00000 -0.00000 -0.00000 2.22992 A52 1.99812 -0.00000 0.00000 -0.00000 0.00000 1.99812 A53 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A54 2.18575 0.00000 -0.00000 0.00000 -0.00000 2.18575 A55 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A57 2.08309 -0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10370 -0.00000 -0.00000 0.00000 -0.00000 2.10369 A59 2.10860 -0.00000 -0.00000 0.00000 -0.00000 2.10860 A60 2.07084 0.00000 0.00000 -0.00000 0.00000 2.07085 A61 2.08768 0.00000 -0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 -0.00000 0.00000 0.00000 0.00000 2.10129 A63 2.09421 0.00000 0.00000 -0.00000 0.00000 2.09421 A64 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A65 2.09082 -0.00000 -0.00000 -0.00000 -0.00000 2.09082 A66 2.09205 -0.00000 -0.00000 0.00000 -0.00000 2.09205 A67 2.08675 0.00000 -0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A69 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A70 2.10483 -0.00000 -0.00000 0.00000 -0.00000 2.10483 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A73 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 A74 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 0.00000 -0.00000 0.00000 -0.00813 D2 3.07565 -0.00000 -0.00000 -0.00000 -0.00000 3.07564 D3 0.00144 0.00000 -0.00000 0.00000 -0.00000 0.00143 D4 3.13052 -0.00000 -0.00001 0.00000 -0.00001 3.13051 D5 -2.88256 0.00000 -0.00000 -0.00000 -0.00000 -2.88256 D6 -0.81797 -0.00000 -0.00000 -0.00000 -0.00001 -0.81797 D7 1.29486 -0.00000 -0.00000 -0.00000 -0.00000 1.29486 D8 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D9 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D10 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D11 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 0.00000 0.00000 0.00000 0.00000 -0.01169 D13 -3.03066 0.00000 0.00000 -0.00000 0.00000 -3.03066 D14 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D15 -3.12732 -0.00000 -0.00000 0.00000 -0.00000 -3.12732 D16 0.01488 -0.00000 -0.00000 -0.00000 -0.00000 0.01488 D17 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D18 3.02142 -0.00000 -0.00000 0.00000 -0.00000 3.02142 D19 -0.11987 -0.00000 -0.00000 0.00000 -0.00000 -0.11987 D20 1.75473 -0.00000 -0.00000 0.00000 0.00000 1.75473 D21 -0.35516 0.00000 -0.00000 0.00000 0.00000 -0.35516 D22 -2.44391 0.00000 -0.00000 0.00000 0.00000 -2.44390 D23 -1.23868 -0.00000 0.00000 0.00000 0.00000 -1.23868 D24 2.93461 0.00000 0.00000 0.00000 0.00000 2.93462 D25 0.84587 0.00000 0.00000 0.00000 0.00000 0.84587 D26 0.01280 -0.00000 0.00000 0.00000 0.00000 0.01280 D27 -3.07385 0.00000 0.00000 0.00000 0.00000 -3.07385 D28 -0.01190 0.00000 -0.00000 -0.00000 -0.00000 -0.01190 D29 3.14116 0.00000 0.00001 -0.00000 0.00000 3.14116 D30 1.20709 0.00000 0.00000 -0.00000 0.00000 1.20709 D31 -0.89098 -0.00000 0.00000 -0.00000 0.00000 -0.89098 D32 -2.95672 0.00000 0.00000 -0.00000 0.00000 -2.95672 D33 -2.99500 0.00000 0.00000 -0.00000 0.00000 -2.99500 D34 1.19011 -0.00000 0.00000 -0.00000 0.00000 1.19012 D35 -0.87563 -0.00000 0.00000 -0.00000 0.00000 -0.87563 D36 -0.89369 0.00000 0.00000 -0.00000 0.00000 -0.89369 D37 -2.99176 -0.00000 0.00000 -0.00000 0.00000 -2.99176 D38 1.22569 0.00000 0.00000 -0.00000 0.00000 1.22569 D39 -0.08497 -0.00000 -0.00000 -0.00000 -0.00000 -0.08497 D40 -3.12093 -0.00000 -0.00000 -0.00000 -0.00000 -3.12093 D41 1.93261 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 D42 -1.10336 -0.00000 -0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 -0.00000 -0.00000 -0.00000 -2.24560 D44 1.00162 0.00000 -0.00000 -0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 0.00000 0.00001 0.14457 D46 -3.00573 0.00000 0.00000 0.00000 0.00000 -3.00572 D47 -1.89590 0.00000 0.00000 0.00001 0.00001 -1.89589 D48 1.23700 0.00000 0.00000 0.00000 0.00001 1.23700 D49 2.30306 0.00000 0.00000 0.00001 0.00001 2.30307 D50 -0.84723 0.00000 0.00000 0.00000 0.00001 -0.84722 D51 -3.06587 0.00000 -0.00000 0.00000 -0.00000 -3.06587 D52 0.01332 0.00000 -0.00000 0.00000 0.00000 0.01332 D53 -0.02616 -0.00000 -0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 0.00000 -0.00000 0.00000 0.00000 3.05303 D55 0.01775 0.00000 0.00000 -0.00000 0.00000 0.01775 D56 3.10878 0.00000 0.00000 -0.00000 0.00000 3.10878 D57 -3.01934 0.00000 0.00000 0.00000 0.00000 -3.01934 D58 0.07169 -0.00000 0.00000 -0.00000 0.00000 0.07169 D59 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 -0.00000 0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 -0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 -0.00000 -0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 -0.00000 0.00000 -3.10513 D64 0.07897 0.00000 0.00000 -0.00000 0.00000 0.07897 D65 0.08003 0.00000 0.00000 -0.00000 0.00000 0.08003 D66 -3.01905 0.00000 0.00000 -0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 -0.00000 0.00000 0.00000 -0.03511 D68 3.06190 -0.00000 -0.00000 0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 -0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 -0.00000 0.00000 -3.07062 D74 0.00853 0.00000 -0.00000 -0.00000 -0.00000 0.00852 D75 0.00559 -0.00000 0.00000 0.00000 0.00000 0.00559 D76 3.13507 -0.00000 -0.00001 0.00000 -0.00000 3.13506 D77 -3.12235 0.00000 0.00001 -0.00000 0.00001 -3.12234 D78 0.00712 0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01320 0.00000 0.00009 0.00000 0.00009 -3.01311 D80 0.12576 0.00000 0.00009 -0.00000 0.00009 0.12585 D81 0.14116 0.00000 0.00010 -0.00000 0.00010 0.14126 D82 -3.00306 0.00000 0.00010 -0.00000 0.00009 -3.00297 D83 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14066 D84 0.01132 0.00000 0.00001 -0.00000 0.00001 0.01133 D85 0.00356 -0.00000 0.00000 -0.00000 0.00000 0.00356 D86 -3.12764 0.00000 0.00001 0.00000 0.00001 -3.12763 D87 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D88 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D89 -0.00332 -0.00000 -0.00000 0.00000 -0.00000 -0.00333 D90 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 -0.00000 0.00000 -0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12998 0.00000 -0.00001 -0.00000 -0.00001 3.12997 D94 -0.00809 -0.00000 -0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D97 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00280 D99 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D101 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D102 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 -0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.673574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180962 5.337368 7.760748 2 9 0 -0.066032 7.398031 1.235327 3 9 0 2.942122 10.139565 4.857014 4 8 0 2.666530 5.910049 5.075316 5 1 0 1.718434 5.731041 5.009362 6 7 0 4.865252 6.191041 1.580677 7 7 0 4.824041 8.209598 2.602582 8 7 0 4.673333 7.214972 3.505141 9 7 0 1.850554 7.717912 8.777708 10 7 0 -0.032879 9.146869 15.999028 11 6 0 4.938494 7.543802 1.468222 12 6 0 4.689369 6.023490 2.878724 13 6 0 4.376270 7.505370 4.882717 14 6 0 2.866125 7.303587 5.167758 15 6 0 2.033753 8.086839 4.105542 16 6 0 1.298554 7.379798 3.150880 17 6 0 0.637128 8.089824 2.157700 18 6 0 0.641449 9.487213 2.122809 19 6 0 1.402859 10.180582 3.049365 20 6 0 2.095887 9.476668 3.998298 21 6 0 2.500610 7.834318 6.496178 22 6 0 2.165097 7.109390 7.622775 23 6 0 1.772511 5.494022 9.386894 24 6 0 1.638494 6.841583 9.765051 25 6 0 1.282363 7.313066 11.110215 26 6 0 1.203070 6.432961 12.198672 27 6 0 0.863893 6.900461 13.459457 28 6 0 0.600386 8.264751 13.644644 29 6 0 0.679532 9.154797 12.563430 30 6 0 1.019040 8.676807 11.307937 31 6 0 0.251197 8.751052 14.943071 32 1 0 5.088395 8.053116 0.525975 33 1 0 4.570774 5.088817 3.405877 34 1 0 1.273477 6.296796 3.125754 35 1 0 0.008760 9.985260 1.387159 36 1 0 2.498153 8.912175 6.618061 37 1 0 1.633482 4.615553 10.003610 38 1 0 1.414474 5.376058 12.075296 39 1 0 0.805078 6.217796 14.300504 40 1 0 0.474197 10.209553 12.713658 41 1 0 1.082855 9.354790 10.463765 42 1 0 4.666244 8.535891 5.074830 43 1 0 4.940714 6.833372 5.533270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202529 0.000000 3 F 5.663226 5.448083 0.000000 4 O 2.788420 4.942317 4.244103 0.000000 5 H 2.817629 4.495166 4.577740 0.967099 0.000000 6 N 6.791719 5.088581 5.479384 4.138337 4.676532 7 N 6.468558 5.142066 3.514093 4.007143 4.645496 8 N 5.277073 5.258055 3.657580 2.862784 3.632652 9 N 2.609669 7.788654 4.735796 4.200226 4.262105 10 N 9.342519 14.866957 11.574997 11.708600 11.640779 11 C 7.215830 5.012062 4.712472 4.565314 5.118062 12 C 5.531457 5.215741 4.889640 2.988271 3.667643 13 C 4.219321 5.748828 2.999403 2.346349 3.198183 14 C 3.325516 4.906168 2.853964 1.410791 1.953250 15 C 4.576221 3.622387 2.367177 2.465621 2.542853 16 C 5.118696 2.351972 3.637103 2.781182 2.519654 17 C 6.430675 1.350476 4.098869 4.169218 3.855523 18 C 7.167822 2.377569 3.632428 5.061062 4.858077 19 C 6.801419 3.631937 2.374575 4.892729 4.872329 20 C 5.594378 4.077822 1.375841 3.769134 3.898005 21 C 2.817104 5.869800 2.862857 2.397747 2.691876 22 C 1.777456 6.772056 4.175543 2.859966 2.988190 23 C 1.683961 8.570503 6.593092 4.422901 4.384277 24 C 2.564014 8.716147 6.055159 4.890627 4.884288 25 C 3.991215 9.966885 7.060199 6.348573 6.317702 26 C 4.674588 11.078669 8.406138 7.290909 7.241855 27 C 6.054190 12.269543 9.424057 8.632742 8.573323 28 C 6.759293 12.457386 9.285532 9.123978 9.068507 29 C 6.316076 11.487732 8.091843 8.399310 8.358550 30 C 5.008440 10.211274 6.888564 7.015322 6.988472 31 C 8.183092 13.778009 10.530792 10.548826 10.485791 32 H 8.256536 5.244086 5.264756 5.581637 6.070374 33 H 4.973719 5.616380 5.501669 2.662253 3.334586 34 H 4.819461 2.565290 4.533046 2.427130 2.016444 35 H 8.181931 2.592759 4.546242 6.105210 5.843092 36 H 3.766376 6.151545 2.192004 3.379523 3.649039 37 H 2.418922 9.354855 7.662551 5.199133 5.118011 38 H 4.382274 11.125879 8.782272 7.131095 7.081371 39 H 6.740670 13.147267 10.446374 9.416147 9.348608 40 H 7.154199 11.829987 8.235436 9.035283 8.997853 41 H 4.965060 9.503311 5.958893 6.588600 6.579211 42 H 4.860178 6.199269 2.364701 3.300591 4.069528 43 H 3.849145 6.622587 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950912 6.871358 6.001750 0.000000 10 N 15.511849 14.280509 13.489918 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936893 15.441137 12 C 1.320581 2.207592 1.346211 6.762245 14.289769 13 C 3.587483 2.428055 1.438852 4.647082 12.070935 14 C 4.254576 3.351779 2.457265 3.772902 11.363024 15 C 4.241035 3.171698 2.843943 4.690289 12.118154 16 C 4.074312 3.663094 3.397322 5.663940 13.037261 17 C 4.670692 4.212186 4.344181 6.740566 13.897792 18 C 5.385088 4.399609 4.830114 6.991426 13.896763 19 C 5.482850 3.973522 4.438307 6.251327 13.069954 20 C 4.930479 3.316070 3.464347 5.098644 12.192536 21 C 5.696844 4.549643 3.748415 2.375185 9.921972 22 C 6.681403 5.786431 4.822583 1.342798 8.896294 23 C 8.425432 7.919159 6.780225 2.307138 7.766791 24 C 8.821516 7.957395 6.966788 1.337074 6.853489 25 C 10.242467 9.258891 8.327392 2.434611 5.384533 26 C 11.234408 10.409266 9.393176 3.711244 4.830691 27 C 12.554663 11.630492 10.662981 4.853916 3.507132 28 C 12.962587 11.822413 10.977271 5.054604 2.592736 29 C 12.121260 10.829997 10.087912 4.215165 3.508694 30 C 10.751371 9.512073 8.739248 2.830716 4.830510 31 C 14.366514 13.171626 12.358846 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335212 33 H 2.152434 3.232446 2.130941 6.570260 14.008886 34 H 3.911431 4.066820 3.542033 5.856379 13.249554 35 H 6.165960 5.274198 5.823966 7.946905 14.635962 36 H 6.195399 4.693340 4.159589 2.551416 9.719246 37 H 9.158182 8.824514 7.630712 3.342841 7.697702 38 H 11.077413 10.458796 9.351434 4.067989 5.631121 39 H 13.352144 12.528397 11.510762 5.817615 3.488069 40 H 12.624305 11.187262 10.554480 4.857400 3.489997 41 H 10.159975 8.781010 8.117438 2.472148 5.650419 42 H 4.212722 2.498675 2.051536 4.723189 11.907694 43 H 4.005156 3.239837 2.080966 4.567043 11.816133 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194142 1.550000 0.000000 15 C 3.960790 3.579775 2.535644 1.560331 0.000000 16 C 4.013402 3.662140 3.533746 2.555560 1.397069 17 C 4.390361 4.605461 4.663527 3.827146 2.396801 18 C 4.761295 5.380934 5.049127 4.357651 2.798354 19 C 4.685438 5.302045 4.399899 3.860808 2.428435 20 C 4.268216 4.461394 3.141395 2.585186 1.395344 21 C 5.595356 4.599536 2.495908 1.476474 2.448849 22 C 6.764537 5.482440 3.543163 2.560519 3.652888 23 C 8.770998 7.151550 5.577874 4.719282 5.889281 24 C 8.956588 7.576187 5.636773 4.780755 5.808350 25 C 10.314483 9.001563 6.956361 6.149893 7.087225 26 C 11.416213 9.959085 8.046270 7.277190 8.302055 27 C 12.680929 11.285178 9.287796 8.539538 9.501147 28 C 12.946204 11.732352 9.571067 8.826948 9.647833 29 C 11.993235 10.939717 8.682155 7.931212 8.631936 30 C 10.652033 9.568858 7.343481 6.557382 7.297411 31 C 14.317812 13.140983 10.944344 10.222022 11.003214 32 H 1.081528 3.132736 4.448410 5.200619 4.705877 33 H 3.149075 1.079615 2.838771 3.303825 3.989254 34 H 4.211268 3.435701 3.764956 2.778478 2.177673 35 H 5.501778 6.310982 6.119144 5.445075 3.885126 36 H 5.860764 5.208510 2.918534 2.196893 2.685070 37 H 9.609921 7.879386 6.488256 5.668368 6.855454 38 H 11.385422 9.783713 8.064700 7.316880 8.440902 39 H 13.546619 12.065759 10.154111 9.425174 10.437443 40 H 12.389351 11.489853 9.157642 8.432471 9.002100 41 H 9.953161 9.035339 6.739067 5.952745 6.552779 42 H 3.750464 3.337001 1.087642 2.183492 2.840981 43 H 4.126661 2.786700 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804563 2.398474 1.385284 0.000000 20 C 2.398065 2.727474 2.373386 1.369765 0.000000 21 C 3.583649 4.728661 5.031391 4.311673 3.016706 22 C 4.563098 5.758731 6.182650 5.561412 4.329622 23 C 6.532125 7.764568 8.366110 7.890802 6.708428 24 C 6.644734 7.773842 8.148454 7.503657 6.356753 25 C 7.959631 9.009284 9.268826 8.556545 7.478125 26 C 9.097701 10.192478 10.543571 9.889105 8.792463 27 C 10.328865 11.366429 11.630148 10.927932 9.882721 28 C 10.554130 11.488335 11.586578 10.796959 9.836527 29 C 9.598432 10.460170 10.445980 9.596503 8.687413 30 C 8.264257 9.176995 9.228538 8.403135 7.431702 31 C 11.917762 12.808273 12.847308 12.034539 11.122834 32 H 4.659010 4.741061 4.937798 4.947402 4.799858 33 H 4.002629 5.102701 6.035872 6.007400 5.072403 34 H 1.083584 2.134717 3.403545 3.886691 3.398423 35 H 3.400399 2.140387 1.090655 2.178209 3.381244 36 H 3.975998 4.902499 4.897480 3.942603 2.709913 37 H 7.396833 8.638378 9.317951 8.909784 7.740027 38 H 9.147328 10.311523 10.795886 10.225019 9.083899 39 H 11.220868 12.287407 12.610001 11.943582 10.882182 40 H 10.006688 10.767917 10.616771 9.708853 8.895195 41 H 7.577955 8.413651 8.353677 7.467106 6.545483 42 H 4.047155 4.994236 5.081182 4.178181 2.941210 43 H 4.386307 5.611951 6.095719 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423974 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800538 3.603185 2.553234 1.469215 0.000000 26 C 6.013806 4.724605 3.018604 2.505809 1.402003 27 C 7.213750 5.983614 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213373 4.260789 2.791797 29 C 6.470822 5.549834 4.968527 3.755195 2.422233 30 C 5.104691 4.165413 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617684 5.690567 4.221598 32 H 6.510593 7.733102 9.801017 9.936305 11.272076 33 H 4.623128 5.258539 6.615665 7.218695 8.667050 34 H 3.902510 4.656017 6.332089 6.671604 8.048882 35 H 6.077659 7.197453 9.342259 9.095483 10.163686 36 H 1.084729 2.090552 4.458336 3.863923 4.920847 37 H 4.838847 3.488583 1.082301 2.238782 2.936739 38 H 6.192681 4.836612 2.714703 2.745029 2.168141 39 H 8.148343 6.872893 5.059975 4.653389 3.406665 40 H 6.957381 6.195744 5.915168 4.625267 3.407902 41 H 4.479242 3.779456 4.067039 2.667047 2.150892 42 H 2.683729 3.844824 6.018351 5.834049 7.026509 43 H 2.807702 3.485150 5.165441 5.367746 6.686999 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401792 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408567 13.654669 13.866741 12.866705 11.541203 33 H 9.511120 10.867267 11.431663 10.748708 9.377156 34 H 9.074213 10.359420 10.722544 9.878799 8.525099 35 H 11.442641 12.489500 12.391776 11.227138 10.057562 36 H 6.242352 7.315907 7.307089 6.222029 4.923222 37 H 2.882104 4.213781 5.257477 5.297870 4.309593 38 H 1.084877 2.131395 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159185 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195427 9.350640 9.489281 8.506236 7.223129 43 H 7.652313 8.913439 9.310300 8.542238 7.219734 31 32 33 34 35 31 C 0.000000 32 H 15.222952 0.000000 33 H 12.852142 4.165194 0.000000 34 H 12.112696 4.939343 3.522762 0.000000 35 H 13.614139 5.502501 6.990161 4.269308 0.000000 36 H 8.624416 6.675392 5.406659 4.531694 5.891599 37 H 6.588728 10.657337 7.237523 7.089505 10.281863 38 H 4.579076 12.411735 9.230577 8.997885 11.724208 39 H 2.671528 14.541419 11.582226 11.184842 13.475251 40 H 2.673431 13.209113 11.385898 10.386358 11.338277 41 H 4.595686 10.793442 8.954211 7.951985 9.161657 42 H 10.813007 4.593840 3.831036 4.508138 6.114879 43 H 10.687068 5.155831 2.775992 4.419579 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538100 0.000000 38 H 6.592412 2.217705 0.000000 39 H 8.315414 4.660122 2.455899 0.000000 40 H 6.552548 6.323064 4.965310 4.308328 0.000000 41 H 4.121700 4.793255 4.305498 4.963714 2.482560 42 H 2.687708 6.989962 8.340568 10.266218 8.872773 43 H 3.385897 5.986689 7.573390 9.713229 9.105292 41 42 43 41 H 0.000000 42 H 6.523181 0.000000 43 H 6.749104 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400439 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1651127837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1203470581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000079 0.000045 -0.000024 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3266 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2551 369. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000351 -0.000000197 -0.000000484 2 9 -0.000000034 0.000001228 0.000000084 3 9 0.000000456 0.000000139 0.000000346 4 8 -0.000000271 0.000000154 -0.000000224 5 1 -0.000000396 0.000000344 -0.000000243 6 7 -0.000000310 0.000000206 -0.000000195 7 7 0.000000099 0.000000125 0.000000016 8 7 -0.000000133 0.000000007 -0.000000045 9 7 0.000000093 -0.000000170 -0.000000132 10 7 0.000000369 -0.000000819 0.000000260 11 6 -0.000000087 0.000000286 0.000000002 12 6 -0.000000309 0.000000050 -0.000000287 13 6 -0.000000055 -0.000000143 -0.000000074 14 6 0.000000007 0.000000084 -0.000000041 15 6 0.000000023 0.000000449 -0.000000011 16 6 -0.000000117 0.000000652 -0.000000080 17 6 0.000000045 0.000001039 0.000000043 18 6 0.000000423 0.000001101 0.000000443 19 6 0.000000312 0.000000050 0.000000243 20 6 0.000000256 0.000000677 0.000000170 21 6 0.000000069 -0.000000039 -0.000000081 22 6 -0.000000153 -0.000000035 0.000000190 23 6 -0.000000384 -0.000000280 -0.000000151 24 6 -0.000000088 -0.000000273 -0.000000132 25 6 -0.000000011 -0.000000406 -0.000000016 26 6 -0.000000172 -0.000000579 -0.000000040 27 6 -0.000000098 -0.000000485 -0.000000024 28 6 0.000000178 -0.000000602 0.000000179 29 6 0.000000321 -0.000000578 0.000000369 30 6 0.000000218 -0.000000298 0.000000189 31 6 0.000000343 -0.000000837 -0.000000077 32 1 0.000000015 0.000000329 0.000000029 33 1 -0.000000494 0.000000037 -0.000000349 34 1 -0.000000272 0.000000651 -0.000000155 35 1 0.000000401 0.000001096 0.000000386 36 1 0.000000229 0.000000044 0.000000183 37 1 -0.000000526 -0.000000397 -0.000000353 38 1 -0.000000333 -0.000000590 -0.000000308 39 1 -0.000000163 -0.000000749 -0.000000204 40 1 0.000000537 -0.000000504 0.000000347 41 1 0.000000356 -0.000000285 0.000000226 42 1 0.000000142 -0.000000173 0.000000111 43 1 -0.000000134 -0.000000312 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000055 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 DE= -9.87D-11 DEPred=-4.67D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00308 0.00544 0.00663 0.01117 Eigenvalues --- 0.01298 0.01459 0.01564 0.01582 0.01795 Eigenvalues --- 0.01823 0.01848 0.01891 0.02017 0.02062 Eigenvalues --- 0.02083 0.02110 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02183 0.02196 0.02201 0.02241 Eigenvalues --- 0.02277 0.02366 0.02432 0.02452 0.02477 Eigenvalues --- 0.02550 0.03986 0.04599 0.05345 0.05511 Eigenvalues --- 0.05688 0.06497 0.06639 0.07223 0.07371 Eigenvalues --- 0.07935 0.08444 0.09186 0.11818 0.12800 Eigenvalues --- 0.15271 0.15592 0.15857 0.15892 0.15967 Eigenvalues --- 0.15998 0.16003 0.16006 0.16021 0.16104 Eigenvalues --- 0.16148 0.16608 0.19155 0.21131 0.22024 Eigenvalues --- 0.22917 0.23083 0.23406 0.23682 0.23849 Eigenvalues --- 0.24041 0.24517 0.24707 0.24789 0.24955 Eigenvalues --- 0.25075 0.25445 0.25874 0.25998 0.26398 Eigenvalues --- 0.26942 0.29594 0.32707 0.33946 0.34386 Eigenvalues --- 0.34503 0.34911 0.35024 0.35262 0.35294 Eigenvalues --- 0.35311 0.35385 0.35416 0.35575 0.35760 Eigenvalues --- 0.35885 0.36096 0.36430 0.37174 0.40262 Eigenvalues --- 0.40972 0.41275 0.41408 0.41750 0.42348 Eigenvalues --- 0.43578 0.43981 0.44691 0.45050 0.45441 Eigenvalues --- 0.45947 0.46563 0.46623 0.46952 0.48468 Eigenvalues --- 0.48930 0.51455 0.52196 0.52373 0.52967 Eigenvalues --- 0.53683 0.54446 0.55109 0.56597 0.57107 Eigenvalues --- 0.60026 0.67219 1.26170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.14075642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.06669 -0.06669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 0.00000 0.00000 3.35891 R2 3.18222 0.00000 0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 -0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 0.00000 -0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 0.00000 -0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 0.00000 -0.00000 0.00000 0.00000 2.94860 R22 2.79013 0.00000 -0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 0.00000 -0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62395 -0.00000 0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 -0.00000 -0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 -0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65699 0.00000 -0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 0.00000 -0.00000 0.00000 0.00000 2.77641 R36 2.64940 0.00000 -0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 -0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 -0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 0.00000 0.00000 1.90287 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 -0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 -0.00000 0.00000 0.00000 2.24797 A8 1.95547 0.00000 -0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 0.00000 -0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 0.00000 -0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A16 1.88104 0.00000 -0.00000 0.00000 0.00000 1.88104 A17 1.91699 0.00000 -0.00000 0.00000 0.00000 1.91700 A18 1.92903 0.00000 -0.00000 0.00000 0.00000 1.92903 A19 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A20 1.91760 -0.00000 -0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 -0.00000 -0.00000 -0.00000 1.95601 A23 1.95950 -0.00000 -0.00000 0.00000 0.00000 1.95951 A24 1.90625 -0.00000 -0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 0.00000 -0.00000 0.00000 0.00000 1.93891 A26 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87548 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 0.00000 -0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 -0.00000 -0.00000 0.00000 0.00000 2.06576 A30 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 0.00000 -0.00000 0.00000 0.00000 2.13393 A32 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A33 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 A34 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A35 2.12653 0.00000 -0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 A38 2.14293 0.00000 -0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A40 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 A41 2.08975 0.00000 0.00000 0.00000 0.00000 2.08976 A42 2.14430 -0.00000 -0.00000 -0.00000 -0.00000 2.14430 A43 2.22108 0.00000 0.00000 0.00000 0.00000 2.22108 A44 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01459 -0.00000 -0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 -0.00000 -0.00000 -0.00000 -0.00000 2.19501 A48 2.11841 0.00000 -0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 -0.00000 -0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A51 2.22992 0.00000 -0.00000 0.00000 0.00000 2.22992 A52 1.99812 0.00000 0.00000 0.00000 0.00000 1.99812 A53 2.09926 0.00000 0.00000 -0.00000 -0.00000 2.09926 A54 2.18575 -0.00000 -0.00000 -0.00000 -0.00000 2.18575 A55 2.12124 0.00000 -0.00000 0.00000 0.00000 2.12124 A56 2.07885 0.00000 0.00000 -0.00000 0.00000 2.07885 A57 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A58 2.10369 -0.00000 -0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 -0.00000 -0.00000 -0.00000 -0.00000 2.10860 A60 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A61 2.08768 0.00000 -0.00000 0.00000 0.00000 2.08768 A62 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A64 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A65 2.09082 -0.00000 -0.00000 -0.00000 -0.00000 2.09082 A66 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A67 2.08675 0.00000 -0.00000 0.00000 0.00000 2.08675 A68 2.09375 0.00000 -0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A70 2.10483 -0.00000 -0.00000 -0.00000 -0.00000 2.10483 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A73 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 A74 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D2 3.07564 0.00000 -0.00000 0.00000 0.00000 3.07565 D3 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D4 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13051 D5 -2.88256 0.00000 -0.00000 0.00000 0.00000 -2.88256 D6 -0.81797 -0.00000 -0.00000 0.00000 0.00000 -0.81797 D7 1.29486 -0.00000 -0.00000 0.00000 0.00000 1.29486 D8 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D9 3.13565 0.00000 -0.00000 0.00000 0.00000 3.13565 D10 -0.01074 0.00000 -0.00000 0.00000 0.00000 -0.01074 D11 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 0.00000 0.00000 0.00000 0.00000 -0.01169 D13 -3.03066 0.00000 0.00000 0.00000 0.00000 -3.03066 D14 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D15 -3.12732 -0.00000 -0.00000 -0.00000 -0.00000 -3.12732 D16 0.01488 -0.00000 -0.00000 -0.00000 -0.00000 0.01488 D17 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D18 3.02142 -0.00000 -0.00000 -0.00000 -0.00000 3.02142 D19 -0.11987 -0.00000 -0.00000 -0.00000 -0.00000 -0.11987 D20 1.75473 -0.00000 0.00000 -0.00000 -0.00000 1.75473 D21 -0.35516 0.00000 0.00000 -0.00000 -0.00000 -0.35516 D22 -2.44390 -0.00000 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3.13627 0.00000 -0.00000 0.00000 0.00000 3.13627 D60 -0.04828 -0.00000 -0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 0.00000 -0.00000 0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 -0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 -0.00000 0.00000 0.00000 0.00000 0.07897 D65 0.08003 0.00000 0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 0.00000 -0.00000 -0.00000 -0.03511 D68 3.06190 -0.00000 -0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 -0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 -0.00000 0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 0.00000 0.00000 0.06241 D72 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D73 -3.07062 -0.00000 0.00000 -0.00000 -0.00000 -3.07062 D74 0.00852 0.00000 -0.00000 0.00000 0.00000 0.00853 D75 0.00559 -0.00000 0.00000 0.00000 0.00000 0.00559 D76 3.13506 -0.00000 -0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D78 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D79 -3.01311 -0.00000 0.00001 -0.00000 0.00001 -3.01311 D80 0.12585 0.00000 0.00001 0.00000 0.00001 0.12586 D81 0.14126 0.00000 0.00001 0.00000 0.00001 0.14126 D82 -3.00297 0.00000 0.00001 0.00000 0.00001 -3.00296 D83 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D84 0.01133 0.00000 0.00000 0.00000 0.00000 0.01133 D85 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D86 -3.12763 0.00000 0.00000 0.00000 0.00000 -3.12763 D87 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 -0.00000 -0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D91 -0.00144 0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 -0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.12997 0.00000 -0.00000 0.00000 -0.00000 3.12997 D94 -0.00809 0.00000 -0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 -0.00000 -0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.944146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180965 5.337366 7.760748 2 9 0 -0.066041 7.398033 1.235341 3 9 0 2.942134 10.139563 4.857013 4 8 0 2.666538 5.910047 5.075317 5 1 0 1.718441 5.731040 5.009365 6 7 0 4.865243 6.191043 1.580668 7 7 0 4.824040 8.209599 2.602577 8 7 0 4.673334 7.214971 3.505134 9 7 0 1.850562 7.717911 8.777709 10 7 0 -0.032893 9.146871 15.999023 11 6 0 4.938485 7.543804 1.468215 12 6 0 4.689366 6.023490 2.878716 13 6 0 4.376277 7.505367 4.882713 14 6 0 2.866134 7.303585 5.167759 15 6 0 2.033758 8.086838 4.105546 16 6 0 1.298554 7.379799 3.150888 17 6 0 0.637124 8.089825 2.157711 18 6 0 0.641446 9.487214 2.122820 19 6 0 1.402862 10.180580 3.049372 20 6 0 2.095893 9.476667 3.998303 21 6 0 2.500622 7.834316 6.496179 22 6 0 2.165105 7.109388 7.622777 23 6 0 1.772510 5.494021 9.386894 24 6 0 1.638497 6.841583 9.765051 25 6 0 1.282363 7.313066 11.110214 26 6 0 1.203070 6.432962 12.198673 27 6 0 0.863891 6.900463 13.459456 28 6 0 0.600379 8.264753 13.644641 29 6 0 0.679524 9.154797 12.563426 30 6 0 1.019036 8.676807 11.307935 31 6 0 0.251186 8.751054 14.943066 32 1 0 5.088383 8.053119 0.525968 33 1 0 4.570772 5.088816 3.405868 34 1 0 1.273475 6.296796 3.125761 35 1 0 0.008753 9.985262 1.387174 36 1 0 2.498168 8.912173 6.618064 37 1 0 1.633475 4.615553 10.003609 38 1 0 1.414479 5.376060 12.075298 39 1 0 0.805075 6.217799 14.300504 40 1 0 0.474186 10.209553 12.713652 41 1 0 1.082851 9.354789 10.463761 42 1 0 4.666253 8.535888 5.074825 43 1 0 4.940724 6.833368 5.533263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202522 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817626 4.495164 4.577741 0.967099 0.000000 6 N 6.791723 5.088579 5.479379 4.138337 4.676529 7 N 6.468563 5.142068 3.514088 4.007143 4.645495 8 N 5.277079 5.258056 3.657577 2.862784 3.632651 9 N 2.609669 7.788646 4.735798 4.200226 4.262104 10 N 9.342519 14.866937 11.574999 11.708600 11.640775 11 C 7.215834 5.012062 4.712466 4.565313 5.118060 12 C 5.531463 5.215741 4.889636 2.988270 3.667641 13 C 4.219327 5.748829 2.999403 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576218 3.622387 2.367177 2.465621 2.542853 16 C 5.118691 2.351972 3.637103 2.781183 2.519653 17 C 6.430669 1.350475 4.098869 4.169218 3.855522 18 C 7.167816 2.377569 3.632428 5.061063 4.858076 19 C 6.801414 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772050 4.175545 2.859966 2.988189 23 C 1.683961 8.570493 6.593095 4.422902 4.384275 24 C 2.564014 8.716136 6.055161 4.890627 4.884286 25 C 3.991215 9.966871 7.060201 6.348574 6.317700 26 C 4.674589 11.078657 8.406140 7.290911 7.241854 27 C 6.054191 12.269528 9.424059 8.632743 8.573322 28 C 6.759293 12.457369 9.285533 9.123978 9.068504 29 C 6.316076 11.487714 8.091845 8.399310 8.358546 30 C 5.008440 10.211258 6.888566 7.015323 6.988468 31 C 8.183092 13.777990 10.530793 10.548826 10.485787 32 H 8.256540 5.244086 5.264750 5.581637 6.070371 33 H 4.973725 5.616379 5.501666 2.662253 3.334584 34 H 4.819455 2.565290 4.533046 2.427131 2.016442 35 H 8.181925 2.592760 4.546242 6.105210 5.843090 36 H 3.766376 6.151544 2.192006 3.379523 3.649040 37 H 2.418922 9.354842 7.662554 5.199135 5.118008 38 H 4.382275 11.125870 8.782273 7.131096 7.081371 39 H 6.740671 13.147253 10.446376 9.416148 9.348606 40 H 7.154199 11.829967 8.235438 9.035283 8.997849 41 H 4.965060 9.503293 5.958895 6.588600 6.579207 42 H 4.860183 6.199271 2.364700 3.300591 4.069527 43 H 3.849154 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950913 6.871360 6.001753 0.000000 10 N 15.511854 14.280513 13.489924 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762248 14.289776 13 C 3.587483 2.428055 1.438852 4.647086 12.070943 14 C 4.254575 3.351778 2.457264 3.772902 11.363025 15 C 4.241032 3.171696 2.843943 4.690285 12.118148 16 C 4.074310 3.663095 3.397323 5.663934 13.037249 17 C 4.670690 4.212186 4.344182 6.740558 13.897776 18 C 5.385084 4.399609 4.830114 6.991419 13.896746 19 C 5.482844 3.973519 4.438305 6.251321 13.069942 20 C 4.930474 3.316066 3.464345 5.098641 12.192530 21 C 5.696843 4.549642 3.748415 2.375185 9.921972 22 C 6.681405 5.786432 4.822586 1.342798 8.896293 23 C 8.425438 7.919164 6.780232 2.307138 7.766791 24 C 8.821520 7.957398 6.966793 1.337074 6.853488 25 C 10.242471 9.258895 8.327397 2.434611 5.384532 26 C 11.234414 10.409270 9.393182 3.711244 4.830690 27 C 12.554668 11.630496 10.662987 4.853916 3.507131 28 C 12.962592 11.822417 10.977277 5.054604 2.592736 29 C 12.121264 10.830001 10.087918 4.215166 3.508693 30 C 10.751374 9.512076 8.739253 2.830717 4.830510 31 C 14.366518 13.171630 12.358852 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335213 33 H 2.152434 3.232446 2.130941 6.570264 14.008894 34 H 3.911431 4.066822 3.542035 5.856373 13.249543 35 H 6.165957 5.274198 5.823967 7.946896 14.635940 36 H 6.195397 4.693338 4.159588 2.551416 9.719246 37 H 9.158189 8.824520 7.630721 3.342841 7.697702 38 H 11.077419 10.458800 9.351440 4.067989 5.631121 39 H 13.352150 12.528401 11.510768 5.817615 3.488068 40 H 12.624307 11.187265 10.554486 4.857401 3.489997 41 H 10.159976 8.781012 8.117443 2.472149 5.650419 42 H 4.212722 2.498675 2.051536 4.723192 11.907702 43 H 4.005157 3.239837 2.080967 4.567050 11.816146 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194141 1.550000 0.000000 15 C 3.960788 3.579773 2.535644 1.560331 0.000000 16 C 4.013401 3.662139 3.533747 2.555560 1.397069 17 C 4.390359 4.605460 4.663528 3.827147 2.396801 18 C 4.761292 5.380932 5.049127 4.357651 2.798354 19 C 4.685433 5.302041 4.399898 3.860807 2.428433 20 C 4.268212 4.461391 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764538 5.482443 3.543167 2.560520 3.652885 23 C 8.771002 7.151557 5.577882 4.719283 5.889278 24 C 8.956591 7.576192 5.636779 4.780756 5.808347 25 C 10.314485 9.001569 6.956368 6.149893 7.087220 26 C 11.416217 9.959092 8.046276 7.277191 8.302051 27 C 12.680933 11.285185 9.287803 8.539538 9.501143 28 C 12.946207 11.732358 9.571075 8.826948 9.647827 29 C 11.993237 10.939722 8.682163 7.931212 8.631930 30 C 10.652035 9.568863 7.343488 6.557382 7.297405 31 C 14.317815 13.140989 10.944351 10.222022 11.003208 32 H 1.081528 3.132736 4.448410 5.200617 4.705874 33 H 3.149075 1.079615 2.838771 3.303824 3.989252 34 H 4.211269 3.435701 3.764957 2.778478 2.177673 35 H 5.501777 6.310981 6.119145 5.445075 3.885126 36 H 5.860761 5.208509 2.918534 2.196893 2.685070 37 H 9.609927 7.879395 6.488264 5.668369 6.855451 38 H 11.385426 9.783720 8.064706 7.316881 8.440899 39 H 13.546623 12.065766 10.154118 9.425175 10.437439 40 H 12.389352 11.489858 9.157650 8.432471 9.002093 41 H 9.953162 9.035343 6.739074 5.952745 6.552772 42 H 3.750464 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728659 5.031389 4.311672 3.016705 22 C 4.563094 5.758726 6.182646 5.561408 4.329620 23 C 6.532118 7.764560 8.366102 7.890796 6.708425 24 C 6.644727 7.773833 8.148445 7.503651 6.356750 25 C 7.959623 9.009273 9.268815 8.556537 7.478120 26 C 9.097694 10.192468 10.543561 9.889098 8.792459 27 C 10.328856 11.366417 11.630136 10.927923 9.882716 28 C 10.554120 11.488321 11.586563 10.796949 9.836521 29 C 9.598421 10.460156 10.445965 9.596492 8.687407 30 C 8.264247 9.176982 9.228524 8.403125 7.431697 31 C 11.917751 12.808258 12.847292 12.034527 11.122828 32 H 4.659009 4.741059 4.937794 4.947396 4.799853 33 H 4.002628 5.102700 6.035870 6.007396 5.072400 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396825 8.638368 9.317942 8.909777 7.740024 38 H 9.147322 10.311515 10.795878 10.225013 9.083896 39 H 11.220860 12.287397 12.609989 11.943574 10.882178 40 H 10.006676 10.767901 10.616754 9.708841 8.895189 41 H 7.577944 8.413636 8.353662 7.467095 6.545477 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013806 4.724605 3.018604 2.505810 1.402003 27 C 7.213750 5.983614 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213373 4.260789 2.791797 29 C 6.470823 5.549834 4.968526 3.755195 2.422233 30 C 5.104692 4.165413 3.793184 2.476342 1.402934 31 C 8.789213 7.742402 6.617684 5.690567 4.221598 32 H 6.510592 7.733103 9.801021 9.936307 11.272078 33 H 4.623129 5.258542 6.615674 7.218701 8.667057 34 H 3.902509 4.656013 6.332082 6.671597 8.048874 35 H 6.077657 7.197447 9.342248 9.095472 10.163672 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936739 38 H 6.192681 4.836612 2.714704 2.745029 2.168141 39 H 8.148343 6.872893 5.059975 4.653389 3.406665 40 H 6.957382 6.195744 5.915168 4.625267 3.407902 41 H 4.479243 3.779457 4.067038 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834055 7.026515 43 H 2.807704 3.485156 5.165453 5.367756 6.687010 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408570 13.654672 13.866743 12.866706 11.541204 33 H 9.511129 10.867275 11.431670 10.748715 9.377162 34 H 9.074206 10.359412 10.722534 9.878788 8.525089 35 H 11.442628 12.489485 12.391758 11.227119 10.057545 36 H 6.242352 7.315906 7.307089 6.222030 4.923222 37 H 2.882105 4.213781 5.257477 5.297870 4.309592 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880607 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195433 9.350647 9.489288 8.506244 7.223137 43 H 7.652324 8.913451 9.310313 8.542251 7.219747 31 32 33 34 35 31 C 0.000000 32 H 15.222953 0.000000 33 H 12.852150 4.165194 0.000000 34 H 12.112685 4.939344 3.522761 0.000000 35 H 13.614119 5.502498 6.990159 4.269308 0.000000 36 H 8.624416 6.675389 5.406658 4.531693 5.891597 37 H 6.588727 10.657342 7.237533 7.089497 10.281851 38 H 4.579076 12.411738 9.230586 8.997880 11.724197 39 H 2.671528 14.541423 11.582236 11.184834 13.475237 40 H 2.673431 13.209113 11.385905 10.386346 11.338256 41 H 4.595686 10.793441 8.954216 7.951975 9.161638 42 H 10.813015 4.593840 3.831036 4.508140 6.114881 43 H 10.687080 5.155831 2.775993 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592411 2.217707 0.000000 39 H 8.315413 4.660123 2.455899 0.000000 40 H 6.552549 6.323063 4.965310 4.308327 0.000000 41 H 4.121701 4.793254 4.305498 4.963714 2.482560 42 H 2.687707 6.989970 8.340573 10.266225 8.872782 43 H 3.385897 5.986702 7.573399 9.713240 9.105305 41 42 43 41 H 0.000000 42 H 6.523190 0.000000 43 H 6.749116 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652748641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205091270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2532 349. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3371 2685. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 -0.000000119 -0.000000275 2 9 -0.000000102 0.000001143 -0.000000034 3 9 0.000000507 0.000000183 0.000000416 4 8 -0.000000327 0.000000178 -0.000000229 5 1 -0.000000350 0.000000329 -0.000000251 6 7 -0.000000294 0.000000241 -0.000000230 7 7 0.000000075 0.000000101 0.000000041 8 7 -0.000000078 -0.000000002 -0.000000085 9 7 0.000000049 -0.000000221 0.000000031 10 7 0.000000376 -0.000000833 0.000000226 11 6 -0.000000062 0.000000229 -0.000000021 12 6 -0.000000335 0.000000092 -0.000000247 13 6 -0.000000051 -0.000000137 0.000000001 14 6 -0.000000098 0.000000116 -0.000000039 15 6 0.000000063 0.000000371 0.000000080 16 6 -0.000000040 0.000000679 0.000000010 17 6 0.000000043 0.000000953 0.000000103 18 6 0.000000308 0.000000907 0.000000278 19 6 0.000000434 0.000000667 0.000000361 20 6 0.000000200 0.000000328 0.000000168 21 6 0.000000041 -0.000000026 0.000000005 22 6 -0.000000092 -0.000000055 -0.000000061 23 6 -0.000000356 -0.000000275 -0.000000287 24 6 -0.000000125 -0.000000269 -0.000000090 25 6 -0.000000007 -0.000000417 -0.000000017 26 6 -0.000000141 -0.000000549 -0.000000189 27 6 -0.000000048 -0.000000683 -0.000000092 28 6 0.000000196 -0.000000635 0.000000096 29 6 0.000000336 -0.000000466 0.000000194 30 6 0.000000250 -0.000000415 0.000000120 31 6 0.000000264 -0.000000704 0.000000264 32 1 0.000000024 0.000000332 0.000000032 33 1 -0.000000486 0.000000047 -0.000000356 34 1 -0.000000276 0.000000683 -0.000000160 35 1 0.000000365 0.000001129 0.000000331 36 1 0.000000242 -0.000000026 0.000000180 37 1 -0.000000490 -0.000000306 -0.000000403 38 1 -0.000000344 -0.000000550 -0.000000291 39 1 -0.000000169 -0.000000760 -0.000000161 40 1 0.000000529 -0.000000468 0.000000372 41 1 0.000000353 -0.000000288 0.000000252 42 1 0.000000147 -0.000000201 0.000000094 43 1 -0.000000134 -0.000000305 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001143 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000017 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 33 DE= -5.05D-11 DEPred=-1.94D-12 R= 2.60D+01 Trust test= 2.60D+01 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00294 0.00545 0.00688 0.01120 Eigenvalues --- 0.01299 0.01453 0.01558 0.01580 0.01795 Eigenvalues --- 0.01817 0.01839 0.01891 0.02015 0.02062 Eigenvalues --- 0.02084 0.02110 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02182 0.02196 0.02201 0.02242 Eigenvalues --- 0.02275 0.02367 0.02432 0.02454 0.02476 Eigenvalues --- 0.02552 0.03990 0.04610 0.05352 0.05501 Eigenvalues --- 0.05690 0.06516 0.06606 0.07246 0.07332 Eigenvalues --- 0.07927 0.08444 0.09186 0.11849 0.12791 Eigenvalues --- 0.15232 0.15580 0.15853 0.15901 0.15967 Eigenvalues --- 0.15998 0.16003 0.16006 0.16021 0.16101 Eigenvalues --- 0.16144 0.16556 0.18979 0.21227 0.22023 Eigenvalues --- 0.22906 0.23074 0.23412 0.23687 0.23877 Eigenvalues --- 0.24041 0.24507 0.24708 0.24807 0.24959 Eigenvalues --- 0.25079 0.25448 0.25875 0.26009 0.26397 Eigenvalues --- 0.26965 0.29603 0.32684 0.33974 0.34397 Eigenvalues --- 0.34486 0.34912 0.35012 0.35267 0.35292 Eigenvalues --- 0.35311 0.35386 0.35419 0.35573 0.35758 Eigenvalues --- 0.35893 0.36109 0.36419 0.37146 0.40224 Eigenvalues --- 0.40995 0.41295 0.41431 0.41774 0.42350 Eigenvalues --- 0.43622 0.43918 0.44701 0.45002 0.45441 Eigenvalues --- 0.45944 0.46560 0.46614 0.46958 0.48478 Eigenvalues --- 0.48887 0.51440 0.52202 0.52395 0.53014 Eigenvalues --- 0.53652 0.54361 0.55167 0.56533 0.57148 Eigenvalues --- 0.60011 0.67125 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.27254568D-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= 3.27033290D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 0.00000 0.00000 3.35891 R2 3.18223 -0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 -0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 -0.00000 0.00000 -0.00000 -0.00000 2.52670 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 -0.00000 0.00000 0.00000 0.00000 2.05535 R20 2.06439 -0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 -0.00000 0.00000 0.00000 0.00000 2.79013 R23 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R30 2.58848 -0.00000 0.00000 0.00000 0.00000 2.58848 R31 2.60982 -0.00000 0.00000 -0.00000 -0.00000 2.60982 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 -0.00000 0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 -0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R46 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A7 2.24797 0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 0.00000 0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 0.00000 0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 -0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 -0.00000 0.00000 -0.00000 -0.00000 1.95601 A23 1.95951 0.00000 0.00000 -0.00000 -0.00000 1.95950 A24 1.90625 0.00000 0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A26 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 0.00000 0.00000 0.00000 2.12770 A29 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 A30 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 -0.00000 0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07541 A33 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 A34 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A35 2.12653 0.00000 0.00000 0.00000 0.00000 2.12653 A36 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 A38 2.14293 0.00000 0.00000 0.00000 0.00000 2.14293 A39 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A40 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 A41 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A42 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A43 2.22108 0.00000 0.00000 -0.00000 -0.00000 2.22108 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01459 -0.00000 0.00000 0.00000 0.00000 2.01459 A46 1.96830 -0.00000 0.00000 -0.00000 -0.00000 1.96830 A47 2.19501 -0.00000 0.00000 -0.00000 -0.00000 2.19501 A48 2.11841 0.00000 0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 -0.00000 0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99812 0.00000 0.00000 0.00000 0.00000 1.99812 A53 2.09926 -0.00000 0.00000 0.00000 0.00000 2.09926 A54 2.18575 -0.00000 0.00000 -0.00000 -0.00000 2.18575 A55 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A57 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 0.00000 0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A60 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A61 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 -0.00000 0.00000 0.00000 0.00000 2.10129 A63 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A64 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A65 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A66 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A67 2.08675 -0.00000 0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A69 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A70 2.10483 0.00000 0.00000 -0.00000 -0.00000 2.10483 A71 2.07933 -0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A73 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 A74 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D2 3.07565 -0.00000 0.00000 -0.00000 -0.00000 3.07564 D3 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D4 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13051 D5 -2.88256 -0.00000 0.00000 -0.00000 -0.00000 -2.88256 D6 -0.81797 0.00000 0.00000 -0.00000 -0.00000 -0.81797 D7 1.29486 0.00000 0.00000 -0.00000 -0.00000 1.29485 D8 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D9 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D10 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D11 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D12 -0.01169 -0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03066 -0.00000 0.00000 -0.00000 -0.00000 -3.03066 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12732 0.00000 0.00000 0.00000 0.00000 -3.12732 D16 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D17 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D18 3.02142 0.00000 0.00000 0.00000 0.00000 3.02142 D19 -0.11987 0.00000 0.00000 0.00000 0.00000 -0.11987 D20 1.75473 0.00000 0.00000 0.00000 0.00000 1.75473 D21 -0.35516 0.00000 0.00000 0.00000 0.00000 -0.35516 D22 -2.44391 0.00000 0.00000 0.00000 0.00000 -2.44390 D23 -1.23868 0.00000 0.00000 0.00000 0.00000 -1.23868 D24 2.93462 -0.00000 0.00000 0.00000 0.00000 2.93462 D25 0.84587 0.00000 0.00000 0.00000 0.00000 0.84587 D26 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D27 -3.07385 0.00000 0.00000 0.00000 0.00000 -3.07385 D28 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D29 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D30 1.20709 -0.00000 0.00000 -0.00000 -0.00000 1.20709 D31 -0.89098 -0.00000 0.00000 0.00000 0.00000 -0.89098 D32 -2.95672 -0.00000 0.00000 -0.00000 -0.00000 -2.95672 D33 -2.99500 0.00000 0.00000 -0.00000 -0.00000 -2.99500 D34 1.19012 0.00000 0.00000 -0.00000 -0.00000 1.19012 D35 -0.87562 0.00000 0.00000 -0.00000 -0.00000 -0.87563 D36 -0.89369 -0.00000 0.00000 -0.00000 -0.00000 -0.89369 D37 -2.99176 -0.00000 0.00000 -0.00000 -0.00000 -2.99176 D38 1.22569 -0.00000 0.00000 -0.00000 -0.00000 1.22569 D39 -0.08497 -0.00000 0.00000 -0.00000 -0.00000 -0.08497 D40 -3.12093 -0.00000 0.00000 -0.00000 -0.00000 -3.12094 D41 1.93261 -0.00000 0.00000 -0.00000 -0.00000 1.93260 D42 -1.10336 0.00000 0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 0.00000 -0.00000 -0.00000 -2.24560 D44 1.00162 -0.00000 0.00000 -0.00000 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-3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 0.00000 0.00000 -0.00000 -0.00000 0.07897 D65 0.08004 -0.00000 0.00000 -0.00000 -0.00000 0.08003 D66 -3.01905 -0.00000 0.00000 -0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 0.00000 0.00000 -0.03511 D68 3.06190 0.00000 0.00000 0.00000 0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 0.00000 0.00000 0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 0.00000 0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 -0.00000 -0.00000 0.00852 D75 0.00559 0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D77 -3.12234 -0.00000 0.00000 0.00000 0.00000 -3.12234 D78 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01311 0.00000 0.00000 0.00003 0.00003 -3.01308 D80 0.12586 0.00000 0.00000 0.00002 0.00002 0.12588 D81 0.14126 0.00000 0.00000 0.00003 0.00003 0.14129 D82 -3.00296 -0.00000 0.00000 0.00002 0.00002 -3.00293 D83 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 0.00000 0.00000 0.00000 0.01133 D85 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D86 -3.12763 0.00000 0.00000 0.00000 0.00000 -3.12763 D87 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D88 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D94 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 -0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 0.00000 0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 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 0.000020 0.000004 NO Predicted change in Energy=-1.094699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180952 5.337367 7.760747 2 9 0 -0.066026 7.398045 1.235321 3 9 0 2.942131 10.139564 4.857017 4 8 0 2.666521 5.910048 5.075315 5 1 0 1.718424 5.731045 5.009362 6 7 0 4.865245 6.191036 1.580676 7 7 0 4.824045 8.209592 2.602585 8 7 0 4.673331 7.214965 3.505141 9 7 0 1.850554 7.717912 8.777709 10 7 0 -0.032878 9.146867 15.999030 11 6 0 4.938494 7.543796 1.468224 12 6 0 4.689361 6.023483 2.878723 13 6 0 4.376268 7.505362 4.882718 14 6 0 2.866123 7.303585 5.167758 15 6 0 2.033756 8.086842 4.105541 16 6 0 1.298556 7.379805 3.150877 17 6 0 0.637135 8.089835 2.157697 18 6 0 0.641461 9.487223 2.122807 19 6 0 1.402872 10.180587 3.049365 20 6 0 2.095895 9.476671 3.998299 21 6 0 2.500610 7.834317 6.496178 22 6 0 2.165093 7.109389 7.622775 23 6 0 1.772503 5.494022 9.386894 24 6 0 1.638492 6.841584 9.765051 25 6 0 1.282363 7.313067 11.110216 26 6 0 1.203103 6.432966 12.198680 27 6 0 0.863927 6.900466 13.459464 28 6 0 0.600386 8.264751 13.644645 29 6 0 0.679499 9.154791 12.563424 30 6 0 1.019007 8.676802 11.307932 31 6 0 0.251197 8.751051 14.943072 32 1 0 5.088399 8.053111 0.525977 33 1 0 4.570759 5.088810 3.405874 34 1 0 1.273475 6.296803 3.125750 35 1 0 0.008775 9.985273 1.387156 36 1 0 2.498156 8.912174 6.618063 37 1 0 1.633468 4.615554 10.003609 38 1 0 1.414536 5.376068 12.075308 39 1 0 0.805138 6.217805 14.300517 40 1 0 0.474138 10.209543 12.713648 41 1 0 1.082797 9.354781 10.463754 42 1 0 4.666247 8.535881 5.074832 43 1 0 4.940710 6.833361 5.533271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202533 0.000000 3 F 5.663227 5.448083 0.000000 4 O 2.788420 4.942317 4.244104 0.000000 5 H 2.817629 4.495168 4.577740 0.967099 0.000000 6 N 6.791719 5.088572 5.479383 4.138338 4.676533 7 N 6.468559 5.142063 3.514094 4.007144 4.645498 8 N 5.277073 5.258051 3.657581 2.862784 3.632654 9 N 2.609669 7.788659 4.735796 4.200226 4.262105 10 N 9.342518 14.866962 11.574998 11.708600 11.640777 11 C 7.215831 5.012056 4.712472 4.565315 5.118064 12 C 5.531458 5.215735 4.889639 2.988271 3.667643 13 C 4.219320 5.748826 2.999405 2.346349 3.198183 14 C 3.325517 4.906167 2.853964 1.410791 1.953250 15 C 4.576222 3.622387 2.367177 2.465621 2.542854 16 C 5.118699 2.351972 3.637103 2.781182 2.519656 17 C 6.430678 1.350476 4.098869 4.169218 3.855525 18 C 7.167824 2.377569 3.632428 5.061062 4.858078 19 C 6.801420 3.631935 2.374575 4.892728 4.872328 20 C 5.594380 4.077822 1.375841 3.769134 3.898005 21 C 2.817104 5.869801 2.862857 2.397747 2.691875 22 C 1.777457 6.772059 4.175543 2.859966 2.988189 23 C 1.683961 8.570509 6.593093 4.422902 4.384277 24 C 2.564014 8.716153 6.055159 4.890627 4.884287 25 C 3.991215 9.966891 7.060199 6.348574 6.317702 26 C 4.674588 11.078686 8.406135 7.290910 7.241860 27 C 6.054190 12.269559 9.424054 8.632742 8.573327 28 C 6.759292 12.457392 9.285532 9.123978 9.068506 29 C 6.316075 11.487727 8.091848 8.399310 8.358544 30 C 5.008440 10.211268 6.888569 7.015322 6.988465 31 C 8.183092 13.778014 10.530793 10.548826 10.485789 32 H 8.256537 5.244080 5.264756 5.581638 6.070376 33 H 4.973719 5.616372 5.501669 2.662252 3.334585 34 H 4.819463 2.565291 4.533046 2.427130 2.016446 35 H 8.181934 2.592759 4.546242 6.105210 5.843093 36 H 3.766376 6.151546 2.192004 3.379523 3.649038 37 H 2.418922 9.354860 7.662552 5.199135 5.118012 38 H 4.382274 11.125905 8.782264 7.131094 7.081380 39 H 6.740670 13.147290 10.446369 9.416147 9.348614 40 H 7.154198 11.829974 8.235444 9.035283 8.997845 41 H 4.965059 9.503293 5.958902 6.588600 6.579200 42 H 4.860177 6.199268 2.364702 3.300591 4.069528 43 H 3.849144 6.622585 3.922067 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950911 6.871358 6.001749 0.000000 10 N 15.511849 14.280509 13.489918 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936893 15.441137 12 C 1.320581 2.207592 1.346211 6.762244 14.289770 13 C 3.587483 2.428055 1.438852 4.647081 12.070936 14 C 4.254576 3.351779 2.457265 3.772902 11.363025 15 C 4.241032 3.171697 2.843942 4.690290 12.118156 16 C 4.074306 3.663092 3.397320 5.663943 13.037264 17 C 4.670685 4.212183 4.344178 6.740569 13.897796 18 C 5.385082 4.399607 4.830112 6.991429 13.896767 19 C 5.482845 3.973520 4.438305 6.251329 13.069957 20 C 4.930476 3.316069 3.464346 5.098645 12.192538 21 C 5.696844 4.549643 3.748415 2.375185 9.921973 22 C 6.681404 5.786431 4.822583 1.342798 8.896293 23 C 8.425433 7.919159 6.780225 2.307138 7.766790 24 C 8.821516 7.957394 6.966788 1.337074 6.853488 25 C 10.242467 9.258891 8.327391 2.434611 5.384532 26 C 11.234403 10.409258 9.393168 3.711242 4.830690 27 C 12.554658 11.630485 10.662974 4.853915 3.507131 28 C 12.962587 11.822413 10.977271 5.054604 2.592736 29 C 12.121265 10.830004 10.087919 4.215167 3.508693 30 C 10.751376 9.512080 8.739256 2.830719 4.830510 31 C 14.366514 13.171626 12.358846 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335212 33 H 2.152434 3.232446 2.130941 6.570260 14.008886 34 H 3.911426 4.066819 3.542031 5.856382 13.249557 35 H 6.165953 5.274196 5.823964 7.946908 14.635967 36 H 6.195398 4.693341 4.159589 2.551415 9.719247 37 H 9.158184 8.824515 7.630714 3.342841 7.697700 38 H 11.077403 10.458781 9.351419 4.067985 5.631121 39 H 13.352136 12.528386 11.510751 5.817613 3.488068 40 H 12.624313 11.187274 10.554492 4.857403 3.489997 41 H 10.159984 8.781024 8.117453 2.472153 5.650419 42 H 4.212722 2.498674 2.051536 4.723187 11.907694 43 H 4.005157 3.239837 2.080967 4.567042 11.816133 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194142 1.550001 0.000000 15 C 3.960789 3.579773 2.535644 1.560331 0.000000 16 C 4.013398 3.662135 3.533745 2.555560 1.397069 17 C 4.390356 4.605456 4.663526 3.827146 2.396801 18 C 4.761290 5.380929 5.049126 4.357651 2.798354 19 C 4.685434 5.302041 4.399898 3.860807 2.428433 20 C 4.268215 4.461392 3.141394 2.585186 1.395344 21 C 5.595356 4.599536 2.495908 1.476474 2.448850 22 C 6.764537 5.482440 3.543163 2.560520 3.652889 23 C 8.770998 7.151551 5.577874 4.719282 5.889283 24 C 8.956588 7.576187 5.636772 4.780755 5.808352 25 C 10.314482 9.001563 6.956361 6.149893 7.087227 26 C 11.416207 9.959079 8.046260 7.277188 8.302059 27 C 12.680924 11.285173 9.287788 8.539536 9.501151 28 C 12.946204 11.732352 9.571067 8.826948 9.647834 29 C 11.993241 10.939722 8.682164 7.931214 8.631936 30 C 10.652039 9.568864 7.343490 6.557384 7.297410 31 C 14.317812 13.140983 10.944344 10.222022 11.003216 32 H 1.081528 3.132736 4.448410 5.200619 4.705875 33 H 3.149075 1.079615 2.838771 3.303824 3.989251 34 H 4.211265 3.435695 3.764954 2.778477 2.177672 35 H 5.501773 6.310977 6.119143 5.445075 3.885126 36 H 5.860763 5.208510 2.918535 2.196893 2.685071 37 H 9.609922 7.879388 6.488256 5.668369 6.855456 38 H 11.385410 9.783701 8.064682 7.316875 8.440907 39 H 13.546610 12.065750 10.154098 9.425171 10.437449 40 H 12.389360 11.489863 9.157657 8.432475 9.002098 41 H 9.953172 9.035350 6.739085 5.952749 6.552775 42 H 3.750463 3.337001 1.087642 2.183492 2.840981 43 H 4.126661 2.786701 1.092427 2.158384 3.472752 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398065 2.727474 2.373386 1.369765 0.000000 21 C 3.583650 4.728662 5.031392 4.311674 3.016706 22 C 4.563100 5.758734 6.182653 5.561413 4.329623 23 C 6.532129 7.764573 8.366114 7.890804 6.708429 24 C 6.644738 7.773847 8.148458 7.503659 6.356754 25 C 7.959635 9.009289 9.268831 8.556548 7.478126 26 C 9.097711 10.192491 10.543583 9.889112 8.792466 27 C 10.328874 11.366441 11.630159 10.927938 9.882723 28 C 10.554134 11.488339 11.586582 10.796962 9.836528 29 C 9.598430 10.460167 10.445978 9.596502 8.687413 30 C 8.264254 9.176991 9.228534 8.403133 7.431702 31 C 11.917765 12.808278 12.847313 12.034542 11.122836 32 H 4.659007 4.741056 4.937793 4.947398 4.799857 33 H 4.002624 5.102695 6.035867 6.007395 5.072400 34 H 1.083584 2.134718 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975999 4.902500 4.897481 3.942604 2.709913 37 H 7.396837 8.638383 9.317955 8.909786 7.740029 38 H 9.147343 10.311542 10.795903 10.225027 9.083901 39 H 11.220881 12.287425 12.610016 11.943590 10.882185 40 H 10.006681 10.767908 10.616763 9.708849 8.895195 41 H 7.577945 8.413637 8.353665 7.467099 6.545482 42 H 4.047154 4.994235 5.081182 4.178180 2.941210 43 H 4.386306 5.611950 6.095719 5.467175 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013804 4.724603 3.018604 2.505809 1.402003 27 C 7.213748 5.983613 4.403343 3.775196 2.421631 28 C 7.409231 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968525 3.755195 2.422232 30 C 5.104694 4.165414 3.793183 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510593 7.733102 9.801018 9.936305 11.272075 33 H 4.623128 5.258539 6.615666 7.218694 8.667050 34 H 3.902511 4.656019 6.332093 6.671607 8.048886 35 H 6.077661 7.197456 9.342263 9.095487 10.163691 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192676 4.836609 2.714705 2.745028 2.168141 39 H 8.148340 6.872891 5.059975 4.653389 3.406665 40 H 6.957386 6.195746 5.915166 4.625267 3.407902 41 H 4.479248 3.779459 4.067036 2.667048 2.150892 42 H 2.683729 3.844823 6.018350 5.834047 7.026507 43 H 2.807702 3.485149 5.165440 5.367744 6.686997 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408561 13.654664 13.866741 12.866710 11.541208 33 H 9.511115 10.867262 11.431663 10.748714 9.377161 34 H 9.074224 10.359430 10.722548 9.878795 8.525095 35 H 11.442655 12.489514 12.391782 11.227134 10.057557 36 H 6.242349 7.315904 7.307089 6.222034 4.923226 37 H 2.882106 4.213781 5.257475 5.297866 4.309589 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159185 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195415 9.350630 9.489280 8.506246 7.223140 43 H 7.652300 8.913428 9.310300 8.542249 7.219746 31 32 33 34 35 31 C 0.000000 32 H 15.222952 0.000000 33 H 12.852143 4.165194 0.000000 34 H 12.112699 4.939340 3.522755 0.000000 35 H 13.614145 5.502495 6.990156 4.269308 0.000000 36 H 8.624417 6.675392 5.406658 4.531695 5.891600 37 H 6.588725 10.657339 7.237525 7.089509 10.281867 38 H 4.579076 12.411723 9.230566 8.997902 11.724228 39 H 2.671528 14.541411 11.582219 11.184856 13.475270 40 H 2.673431 13.209123 11.385907 10.386350 11.338266 41 H 4.595686 10.793452 8.954221 7.951974 9.161642 42 H 10.813007 4.593840 3.831037 4.508137 6.114878 43 H 10.687068 5.155831 2.775993 4.419577 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592405 2.217712 0.000000 39 H 8.315410 4.660124 2.455900 0.000000 40 H 6.552555 6.323059 4.965310 4.308327 0.000000 41 H 4.121709 4.793250 4.305498 4.963714 2.482560 42 H 2.687708 6.989962 8.340546 10.266202 8.872791 43 H 3.385898 5.986689 7.573364 9.713211 9.105311 41 42 43 41 H 0.000000 42 H 6.523204 0.000000 43 H 6.749127 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400443 0.0577833 0.0549563 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1651260578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1203603108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000027 0.000015 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1768 1268. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2503 1716. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 -0.000000132 -0.000000330 2 9 -0.000000085 0.000001169 0.000000013 3 9 0.000000470 0.000000170 0.000000372 4 8 -0.000000324 0.000000172 -0.000000237 5 1 -0.000000358 0.000000332 -0.000000247 6 7 -0.000000311 0.000000227 -0.000000208 7 7 0.000000071 0.000000106 0.000000065 8 7 -0.000000129 0.000000004 -0.000000083 9 7 0.000000040 -0.000000179 -0.000000034 10 7 0.000000368 -0.000000829 0.000000229 11 6 -0.000000064 0.000000244 -0.000000031 12 6 -0.000000318 0.000000089 -0.000000235 13 6 -0.000000039 -0.000000121 -0.000000046 14 6 -0.000000014 0.000000070 -0.000000039 15 6 0.000000070 0.000000408 0.000000076 16 6 -0.000000094 0.000000636 -0.000000046 17 6 0.000000048 0.000000912 0.000000074 18 6 0.000000303 0.000001002 0.000000303 19 6 0.000000416 0.000000539 0.000000350 20 6 0.000000275 0.000000456 0.000000168 21 6 0.000000050 -0.000000003 0.000000013 22 6 -0.000000081 -0.000000095 0.000000005 23 6 -0.000000350 -0.000000265 -0.000000259 24 6 -0.000000077 -0.000000318 -0.000000104 25 6 -0.000000012 -0.000000403 -0.000000022 26 6 -0.000000154 -0.000000547 -0.000000117 27 6 -0.000000066 -0.000000628 -0.000000073 28 6 0.000000183 -0.000000623 0.000000117 29 6 0.000000343 -0.000000506 0.000000245 30 6 0.000000233 -0.000000357 0.000000172 31 6 0.000000306 -0.000000754 0.000000140 32 1 0.000000014 0.000000336 0.000000033 33 1 -0.000000489 0.000000037 -0.000000358 34 1 -0.000000273 0.000000664 -0.000000159 35 1 0.000000379 0.000001117 0.000000357 36 1 0.000000231 -0.000000009 0.000000172 37 1 -0.000000513 -0.000000323 -0.000000401 38 1 -0.000000356 -0.000000570 -0.000000291 39 1 -0.000000175 -0.000000752 -0.000000179 40 1 0.000000526 -0.000000482 0.000000365 41 1 0.000000352 -0.000000286 0.000000247 42 1 0.000000147 -0.000000199 0.000000102 43 1 -0.000000149 -0.000000308 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000352 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 0.000000017 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 34 DE= 2.96D-11 DEPred=-1.09D-12 R=-2.70D+01 Trust test=-2.70D+01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00282 0.00545 0.00686 0.01122 Eigenvalues --- 0.01300 0.01453 0.01565 0.01576 0.01795 Eigenvalues --- 0.01825 0.01850 0.01881 0.02017 0.02062 Eigenvalues --- 0.02086 0.02109 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02183 0.02196 0.02201 0.02244 Eigenvalues --- 0.02278 0.02366 0.02434 0.02454 0.02476 Eigenvalues --- 0.02554 0.04005 0.04612 0.05358 0.05505 Eigenvalues --- 0.05695 0.06517 0.06608 0.07255 0.07341 Eigenvalues --- 0.07911 0.08444 0.09182 0.11828 0.12794 Eigenvalues --- 0.15204 0.15589 0.15852 0.15901 0.15967 Eigenvalues --- 0.15999 0.16003 0.16006 0.16021 0.16100 Eigenvalues --- 0.16143 0.16572 0.18982 0.21255 0.22022 Eigenvalues --- 0.22918 0.23076 0.23396 0.23689 0.23889 Eigenvalues --- 0.24042 0.24524 0.24704 0.24801 0.24959 Eigenvalues --- 0.25081 0.25454 0.25874 0.26011 0.26404 Eigenvalues --- 0.26969 0.29577 0.32669 0.33971 0.34399 Eigenvalues --- 0.34482 0.34912 0.35007 0.35266 0.35293 Eigenvalues --- 0.35312 0.35386 0.35418 0.35575 0.35760 Eigenvalues --- 0.35886 0.36110 0.36419 0.37142 0.40261 Eigenvalues --- 0.40982 0.41292 0.41426 0.41788 0.42351 Eigenvalues --- 0.43629 0.43902 0.44707 0.44976 0.45437 Eigenvalues --- 0.45929 0.46553 0.46610 0.46958 0.48458 Eigenvalues --- 0.48840 0.51446 0.52206 0.52392 0.53008 Eigenvalues --- 0.53632 0.54289 0.55206 0.56497 0.57199 Eigenvalues --- 0.60010 0.67101 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.22238259D-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= 3.32619160D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 0.00000 0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 0.00000 0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 -0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 -0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 -0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 -0.00000 0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62395 -0.00000 0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65699 0.00000 0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 0.00000 0.00000 0.00000 0.00000 2.77641 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 0.00000 -0.00000 -0.00000 2.05012 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 -0.00000 0.00000 0.00000 0.00000 1.95547 A9 2.01094 -0.00000 0.00000 0.00000 0.00000 2.01094 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A16 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A17 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A20 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 -0.00000 0.00000 0.00000 0.00000 1.95601 A23 1.95950 -0.00000 0.00000 0.00000 0.00000 1.95951 A24 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A25 1.93891 0.00000 0.00000 0.00000 0.00000 1.93891 A26 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A29 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 A30 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A31 2.13393 0.00000 0.00000 0.00000 0.00000 2.13393 A32 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07540 A33 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A35 2.12653 0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 A38 2.14293 0.00000 0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A40 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 A41 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A42 2.14430 -0.00000 0.00000 -0.00000 -0.00000 2.14430 A43 2.22108 -0.00000 0.00000 0.00000 0.00000 2.22108 A44 2.04748 0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01459 0.00000 0.00000 0.00000 0.00000 2.01459 A46 1.96830 0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 -0.00000 0.00000 0.00000 0.00000 2.19501 A48 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 A49 1.95196 -0.00000 0.00000 0.00000 0.00000 1.95196 A50 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99812 -0.00000 0.00000 -0.00000 -0.00000 1.99812 A53 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A54 2.18575 0.00000 0.00000 0.00000 0.00000 2.18575 A55 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A56 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A57 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A58 2.10369 -0.00000 0.00000 0.00000 0.00000 2.10369 A59 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A60 2.07085 0.00000 0.00000 -0.00000 -0.00000 2.07085 A61 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A66 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A67 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A68 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A70 2.10483 -0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D2 3.07564 0.00000 0.00000 0.00000 0.00000 3.07565 D3 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D4 3.13051 -0.00000 0.00000 0.00000 0.00000 3.13051 D5 -2.88256 0.00000 0.00000 0.00001 0.00001 -2.88256 D6 -0.81797 0.00000 0.00000 0.00001 0.00001 -0.81797 D7 1.29485 -0.00000 0.00000 0.00000 0.00000 1.29486 D8 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D9 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D10 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D11 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03066 0.00000 0.00000 -0.00000 -0.00000 -3.03066 D14 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D16 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D17 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D18 3.02142 -0.00000 0.00000 0.00000 0.00000 3.02142 D19 -0.11987 -0.00000 0.00000 0.00000 0.00000 -0.11987 D20 1.75473 -0.00000 0.00000 -0.00000 -0.00000 1.75473 D21 -0.35516 0.00000 0.00000 -0.00000 -0.00000 -0.35516 D22 -2.44390 -0.00000 0.00000 -0.00000 -0.00000 -2.44390 D23 -1.23868 0.00000 0.00000 -0.00000 -0.00000 -1.23868 D24 2.93462 0.00000 0.00000 -0.00000 -0.00000 2.93462 D25 0.84587 -0.00000 0.00000 -0.00000 -0.00000 0.84587 D26 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D27 -3.07385 -0.00000 0.00000 -0.00000 -0.00000 -3.07385 D28 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D29 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D30 1.20709 0.00000 0.00000 -0.00000 -0.00000 1.20709 D31 -0.89098 0.00000 0.00000 -0.00000 -0.00000 -0.89098 D32 -2.95672 0.00000 0.00000 0.00000 0.00000 -2.95672 D33 -2.99500 -0.00000 0.00000 0.00000 0.00000 -2.99500 D34 1.19012 -0.00000 0.00000 -0.00000 -0.00000 1.19012 D35 -0.87563 -0.00000 0.00000 0.00000 0.00000 -0.87562 D36 -0.89369 -0.00000 0.00000 0.00000 0.00000 -0.89369 D37 -2.99176 0.00000 0.00000 -0.00000 -0.00000 -2.99176 D38 1.22569 0.00000 0.00000 0.00000 0.00000 1.22569 D39 -0.08497 0.00000 0.00000 0.00000 0.00000 -0.08497 D40 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12093 D41 1.93260 0.00000 0.00000 0.00000 0.00000 1.93261 D42 -1.10336 -0.00000 0.00000 0.00000 0.00000 -1.10336 D43 -2.24560 0.00000 0.00000 0.00001 0.00001 -2.24560 D44 1.00162 0.00000 0.00000 0.00000 0.00000 1.00162 D45 0.14457 -0.00000 0.00000 -0.00001 -0.00001 0.14456 D46 -3.00572 0.00000 0.00000 -0.00000 -0.00000 -3.00573 D47 -1.89589 -0.00000 0.00000 -0.00001 -0.00001 -1.89590 D48 1.23700 -0.00000 0.00000 -0.00001 -0.00001 1.23700 D49 2.30307 -0.00000 0.00000 -0.00001 -0.00001 2.30306 D50 -0.84722 -0.00000 0.00000 -0.00001 -0.00001 -0.84723 D51 -3.06587 -0.00000 0.00000 -0.00000 -0.00000 -3.06587 D52 0.01332 -0.00000 0.00000 -0.00000 -0.00000 0.01332 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05303 0.00000 0.00000 -0.00000 -0.00000 3.05303 D55 0.01775 0.00000 0.00000 0.00000 0.00000 0.01775 D56 3.10878 0.00000 0.00000 0.00000 0.00000 3.10878 D57 -3.01934 -0.00000 0.00000 -0.00000 -0.00000 -3.01934 D58 0.07169 0.00000 0.00000 0.00000 0.00000 0.07169 D59 3.13627 0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 0.00000 0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 0.00000 0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 -0.00000 0.00000 0.00000 0.00000 0.07897 D65 0.08003 0.00000 0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 0.00000 -0.00000 -0.00000 -0.03511 D68 3.06190 -0.00000 0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 0.00000 0.00000 0.00000 0.00000 3.04943 D70 -0.04044 -0.00000 0.00000 0.00000 0.00000 -0.04044 D71 0.06241 0.00000 0.00000 0.00000 0.00000 0.06241 D72 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 D73 -3.07062 -0.00000 0.00000 -0.00000 -0.00000 -3.07062 D74 0.00852 0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00559 D76 3.13506 -0.00000 0.00000 0.00000 0.00000 3.13506 D77 -3.12234 0.00000 0.00000 -0.00000 -0.00000 -3.12234 D78 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D79 -3.01308 -0.00000 0.00000 -0.00004 -0.00004 -3.01312 D80 0.12588 -0.00000 0.00000 -0.00004 -0.00004 0.12584 D81 0.14129 -0.00000 0.00000 -0.00004 -0.00004 0.14125 D82 -3.00293 0.00000 0.00000 -0.00004 -0.00004 -3.00297 D83 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D84 0.01133 0.00000 0.00000 -0.00000 -0.00000 0.01133 D85 0.00356 0.00000 0.00000 -0.00000 -0.00000 0.00356 D86 -3.12763 -0.00000 0.00000 -0.00000 -0.00000 -3.12763 D87 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D88 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00333 D90 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.12997 0.00000 0.00000 0.00000 0.00000 3.12998 D94 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 0.00000 0.00000 0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.196391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180970 5.337366 7.760749 2 9 0 -0.066047 7.398025 1.235349 3 9 0 2.942131 10.139563 4.857012 4 8 0 2.666546 5.910046 5.075318 5 1 0 1.718449 5.731037 5.009366 6 7 0 4.865243 6.191048 1.580666 7 7 0 4.824038 8.209603 2.602574 8 7 0 4.673336 7.214975 3.505132 9 7 0 1.850565 7.717911 8.777709 10 7 0 -0.032897 9.146873 15.999021 11 6 0 4.938483 7.543808 1.468212 12 6 0 4.689369 6.023494 2.878714 13 6 0 4.376280 7.505371 4.882711 14 6 0 2.866138 7.303585 5.167760 15 6 0 2.033758 8.086836 4.105548 16 6 0 1.298553 7.379795 3.150892 17 6 0 0.637119 8.089819 2.157716 18 6 0 0.641439 9.487208 2.122825 19 6 0 1.402856 10.180576 3.049374 20 6 0 2.095890 9.476665 3.998303 21 6 0 2.500627 7.834316 6.496180 22 6 0 2.165109 7.109388 7.622777 23 6 0 1.772513 5.494021 9.386894 24 6 0 1.638498 6.841583 9.765051 25 6 0 1.282363 7.313066 11.110214 26 6 0 1.203052 6.432960 12.198669 27 6 0 0.863871 6.900461 13.459452 28 6 0 0.600376 8.264754 13.644640 29 6 0 0.679540 9.154800 12.563428 30 6 0 1.019052 8.676810 11.307937 31 6 0 0.251183 8.751056 14.943064 32 1 0 5.088378 8.053124 0.525964 33 1 0 4.570777 5.088820 3.405865 34 1 0 1.273476 6.296792 3.125767 35 1 0 0.008743 9.985254 1.387179 36 1 0 2.498172 8.912173 6.618064 37 1 0 1.633478 4.615552 10.003609 38 1 0 1.414446 5.376054 12.075292 39 1 0 0.805042 6.217795 14.300497 40 1 0 0.474214 10.209558 12.713656 41 1 0 1.082881 9.354793 10.463766 42 1 0 4.666254 8.535892 5.074822 43 1 0 4.940730 6.833374 5.533260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202517 0.000000 3 F 5.663229 5.448084 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817625 4.495162 4.577741 0.967099 0.000000 6 N 6.791725 5.088581 5.479378 4.138336 4.676527 7 N 6.468565 5.142071 3.514088 4.007143 4.645494 8 N 5.277081 5.258057 3.657576 2.862784 3.632650 9 N 2.609669 7.788641 4.735798 4.200226 4.262105 10 N 9.342520 14.866929 11.574998 11.708600 11.640776 11 C 7.215836 5.012065 4.712466 4.565314 5.118059 12 C 5.531466 5.215742 4.889635 2.988270 3.667639 13 C 4.219330 5.748830 2.999402 2.346349 3.198182 14 C 3.325517 4.906168 2.853965 1.410791 1.953250 15 C 4.576216 3.622387 2.367177 2.465621 2.542852 16 C 5.118687 2.351972 3.637103 2.781183 2.519651 17 C 6.430665 1.350475 4.098869 4.169218 3.855520 18 C 7.167813 2.377569 3.632428 5.061063 4.858075 19 C 6.801412 3.631935 2.374575 4.892728 4.872327 20 C 5.594376 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869796 2.862859 2.397747 2.691877 22 C 1.777457 6.772046 4.175546 2.859967 2.988190 23 C 1.683961 8.570486 6.593095 4.422902 4.384274 24 C 2.564014 8.716130 6.055162 4.890628 4.884285 25 C 3.991215 9.966864 7.060202 6.348574 6.317700 26 C 4.674589 11.078644 8.406143 7.290911 7.241851 27 C 6.054191 12.269515 9.424060 8.632744 8.573320 28 C 6.759294 12.457361 9.285533 9.123979 9.068504 29 C 6.316076 11.487712 8.091843 8.399310 8.358549 30 C 5.008441 10.211256 6.888564 7.015323 6.988471 31 C 8.183093 13.777982 10.530793 10.548826 10.485788 32 H 8.256541 5.244090 5.264749 5.581637 6.070370 33 H 4.973728 5.616378 5.501666 2.662251 3.334581 34 H 4.819451 2.565290 4.533047 2.427131 2.016439 35 H 8.181921 2.592759 4.546242 6.105210 5.843089 36 H 3.766377 6.151543 2.192006 3.379524 3.649042 37 H 2.418922 9.354834 7.662554 5.199135 5.118007 38 H 4.382275 11.125852 8.782278 7.131097 7.081366 39 H 6.740671 13.147237 10.446379 9.416148 9.348603 40 H 7.154199 11.829968 8.235434 9.035283 8.997854 41 H 4.965060 9.503297 5.958890 6.588600 6.579213 42 H 4.860187 6.199272 2.364699 3.300591 4.069527 43 H 3.849159 6.622588 3.922065 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871361 6.001754 0.000000 10 N 15.511855 14.280514 13.489926 7.598467 0.000000 11 C 1.359401 1.320287 2.080258 7.936895 15.441141 12 C 1.320581 2.207592 1.346211 6.762249 14.289778 13 C 3.587483 2.428055 1.438852 4.647088 12.070945 14 C 4.254575 3.351779 2.457264 3.772902 11.363024 15 C 4.241032 3.171697 2.843943 4.690283 12.118145 16 C 4.074311 3.663097 3.397324 5.663931 13.037244 17 C 4.670691 4.212188 4.344182 6.740554 13.897769 18 C 5.385084 4.399610 4.830114 6.991415 13.896740 19 C 5.482843 3.973519 4.438304 6.251319 13.069938 20 C 4.930474 3.316066 3.464344 5.098639 12.192527 21 C 5.696843 4.549643 3.748415 2.375185 9.921972 22 C 6.681406 5.786434 4.822587 1.342798 8.896293 23 C 8.425440 7.919166 6.780235 2.307138 7.766792 24 C 8.821522 7.957400 6.966796 1.337074 6.853489 25 C 10.242473 9.258897 8.327400 2.434611 5.384533 26 C 11.234419 10.409277 9.393189 3.711245 4.830690 27 C 12.554673 11.630502 10.662993 4.853916 3.507131 28 C 12.962593 11.822419 10.977279 5.054604 2.592736 29 C 12.121263 10.829998 10.087916 4.215165 3.508693 30 C 10.751372 9.512074 8.739251 2.830716 4.830510 31 C 14.366520 13.171632 12.358854 6.452675 1.162935 32 H 2.151630 2.099207 3.122530 8.870575 16.335214 33 H 2.152434 3.232446 2.130941 6.570265 14.008896 34 H 3.911433 4.066825 3.542036 5.856370 13.249538 35 H 6.165958 5.274200 5.823967 7.946891 14.635933 36 H 6.195396 4.693338 4.159587 2.551416 9.719246 37 H 9.158192 8.824522 7.630724 3.342841 7.697703 38 H 11.077428 10.458810 9.351451 4.067990 5.631121 39 H 13.352156 12.528409 11.510777 5.817616 3.488068 40 H 12.624304 11.187259 10.554481 4.857399 3.489997 41 H 10.159972 8.781006 8.117437 2.472147 5.650419 42 H 4.212722 2.498674 2.051536 4.723195 11.907704 43 H 4.005157 3.239837 2.080967 4.567054 11.816150 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194141 1.550000 0.000000 15 C 3.960789 3.579773 2.535645 1.560331 0.000000 16 C 4.013403 3.662140 3.533747 2.555560 1.397069 17 C 4.390362 4.605460 4.663529 3.827147 2.396801 18 C 4.761293 5.380931 5.049128 4.357652 2.798354 19 C 4.685433 5.302040 4.399898 3.860808 2.428433 20 C 4.268212 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495910 1.476473 2.448848 22 C 6.764539 5.482444 3.543169 2.560520 3.652884 23 C 8.771004 7.151560 5.577885 4.719283 5.889275 24 C 8.956593 7.576195 5.636782 4.780756 5.808344 25 C 10.314487 9.001571 6.956371 6.149893 7.087218 26 C 11.416222 9.959098 8.046284 7.277192 8.302047 27 C 12.680938 11.285191 9.287810 8.539540 9.501139 28 C 12.946209 11.732360 9.571077 8.826948 9.647824 29 C 11.993235 10.939721 8.682161 7.931211 8.631928 30 C 10.652033 9.568862 7.343486 6.557381 7.297404 31 C 14.317816 13.140991 10.944354 10.222022 11.003205 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303824 3.989251 34 H 4.211272 3.435702 3.764958 2.778478 2.177673 35 H 5.501778 6.310981 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918533 2.196893 2.685070 37 H 9.609929 7.879398 6.488268 5.668369 6.855448 38 H 11.385435 9.783729 8.064718 7.316884 8.440895 39 H 13.546630 12.065774 10.154127 9.425176 10.437435 40 H 12.389348 11.489855 9.157645 8.432469 9.002092 41 H 9.953157 9.035338 6.739067 5.952743 6.552772 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158383 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728658 5.031388 4.311671 3.016705 22 C 4.563091 5.758723 6.182643 5.561407 4.329619 23 C 6.532113 7.764554 8.366097 7.890793 6.708423 24 C 6.644722 7.773828 8.148440 7.503647 6.356748 25 C 7.959618 9.009267 9.268810 8.556534 7.478119 26 C 9.097686 10.192458 10.543552 9.889093 8.792457 27 C 10.328849 11.366407 11.630127 10.927917 9.882714 28 C 10.554115 11.488314 11.586557 10.796944 9.836519 29 C 9.598419 10.460153 10.445962 9.596490 8.687405 30 C 8.264245 9.176980 9.228522 8.403123 7.431695 31 C 11.917746 12.808251 12.847286 12.034523 11.122825 32 H 4.659012 4.741062 4.937796 4.947396 4.799853 33 H 4.002628 5.102699 6.035869 6.007395 5.072399 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942603 2.709913 37 H 7.396820 8.638362 9.317936 8.909774 7.740022 38 H 9.147312 10.311502 10.795866 10.225007 9.083894 39 H 11.220851 12.287384 12.609978 11.943567 10.882175 40 H 10.006676 10.767901 10.616754 9.708840 8.895187 41 H 7.577946 8.413639 8.353664 7.467095 6.545476 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386309 5.611952 6.095720 5.467175 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013807 4.724605 3.018604 2.505810 1.402003 27 C 7.213751 5.983615 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213374 4.260789 2.791797 29 C 6.470821 5.549834 4.968527 3.755195 2.422233 30 C 5.104690 4.165412 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617684 5.690567 4.221598 32 H 6.510592 7.733103 9.801023 9.936308 11.272079 33 H 4.623128 5.258543 6.615677 7.218703 8.667060 34 H 3.902508 4.656010 6.332077 6.671592 8.048869 35 H 6.077656 7.197444 9.342243 9.095466 10.163665 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936739 38 H 6.192684 4.836614 2.714703 2.745029 2.168141 39 H 8.148344 6.872894 5.059975 4.653390 3.406665 40 H 6.957380 6.195743 5.915169 4.625267 3.407902 41 H 4.479240 3.779455 4.067039 2.667047 2.150892 42 H 2.683730 3.844829 6.018362 5.834058 7.026519 43 H 2.807704 3.485159 5.165459 5.367761 6.687015 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408575 13.654676 13.866744 12.866704 11.541201 33 H 9.511134 10.867281 11.431673 10.748715 9.377161 34 H 9.074198 10.359404 10.722529 9.878786 8.525088 35 H 11.442617 12.489474 12.391751 11.227116 10.057543 36 H 6.242354 7.315908 7.307089 6.222028 4.923220 37 H 2.882104 4.213781 5.257478 5.297872 4.309594 38 H 1.084877 2.131395 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195443 9.350656 9.489291 8.506242 7.223133 43 H 7.652336 8.913462 9.310317 8.542249 7.219744 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852153 4.165194 0.000000 34 H 12.112680 4.939347 3.522761 0.000000 35 H 13.614112 5.502500 6.990158 4.269307 0.000000 36 H 8.624415 6.675389 5.406657 4.531693 5.891597 37 H 6.588729 10.657344 7.237536 7.089492 10.281845 38 H 4.579076 12.411746 9.230595 8.997869 11.724183 39 H 2.671528 14.541429 11.582243 11.184824 13.475222 40 H 2.673431 13.209109 11.385902 10.386346 11.338256 41 H 4.595686 10.793436 8.954212 7.951977 9.161642 42 H 10.813018 4.593840 3.831037 4.508140 6.114881 43 H 10.687085 5.155831 2.775993 4.419580 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592415 2.217703 0.000000 39 H 8.315416 4.660122 2.455899 0.000000 40 H 6.552546 6.323065 4.965310 4.308327 0.000000 41 H 4.121697 4.793256 4.305498 4.963714 2.482560 42 H 2.687706 6.989974 8.340588 10.266237 8.872775 43 H 3.385897 5.986708 7.573417 9.713254 9.105300 41 42 43 41 H 0.000000 42 H 6.523180 0.000000 43 H 6.749107 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400436 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1653040319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205383017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2137 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2551 369. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000383 -0.000000106 -0.000000289 2 9 -0.000000080 0.000001175 0.000000004 3 9 0.000000422 0.000000084 0.000000287 4 8 -0.000000263 0.000000162 -0.000000224 5 1 -0.000000391 0.000000346 -0.000000240 6 7 -0.000000289 0.000000244 -0.000000273 7 7 0.000000094 0.000000087 0.000000058 8 7 -0.000000062 -0.000000011 -0.000000101 9 7 0.000000072 -0.000000230 0.000000038 10 7 0.000000386 -0.000000837 0.000000216 11 6 -0.000000085 0.000000244 -0.000000047 12 6 -0.000000335 0.000000110 -0.000000175 13 6 -0.000000059 -0.000000149 0.000000004 14 6 -0.000000132 0.000000124 -0.000000066 15 6 0.000000075 0.000000360 0.000000082 16 6 -0.000000072 0.000000686 -0.000000024 17 6 0.000000030 0.000000993 0.000000075 18 6 0.000000323 0.000000853 0.000000269 19 6 0.000000411 0.000000586 0.000000346 20 6 0.000000307 0.000000499 0.000000323 21 6 0.000000038 -0.000000046 0.000000012 22 6 -0.000000109 -0.000000056 -0.000000068 23 6 -0.000000364 -0.000000260 -0.000000296 24 6 -0.000000146 -0.000000273 -0.000000062 25 6 0.000000005 -0.000000398 -0.000000050 26 6 -0.000000155 -0.000000535 -0.000000164 27 6 -0.000000049 -0.000000628 -0.000000080 28 6 0.000000208 -0.000000648 0.000000064 29 6 0.000000320 -0.000000500 0.000000240 30 6 0.000000244 -0.000000423 0.000000135 31 6 0.000000252 -0.000000713 0.000000239 32 1 0.000000024 0.000000331 0.000000021 33 1 -0.000000483 0.000000037 -0.000000362 34 1 -0.000000276 0.000000664 -0.000000175 35 1 0.000000361 0.000001140 0.000000345 36 1 0.000000244 -0.000000006 0.000000183 37 1 -0.000000494 -0.000000333 -0.000000379 38 1 -0.000000323 -0.000000561 -0.000000293 39 1 -0.000000162 -0.000000753 -0.000000160 40 1 0.000000529 -0.000000477 0.000000374 41 1 0.000000351 -0.000000281 0.000000245 42 1 0.000000146 -0.000000186 0.000000104 43 1 -0.000000128 -0.000000313 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000021 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 DE= -4.14D-11 DEPred=-2.20D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00286 0.00545 0.00686 0.01120 Eigenvalues --- 0.01298 0.01454 0.01564 0.01576 0.01795 Eigenvalues --- 0.01819 0.01838 0.01892 0.02015 0.02062 Eigenvalues --- 0.02087 0.02106 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02181 0.02196 0.02201 0.02238 Eigenvalues --- 0.02277 0.02365 0.02434 0.02455 0.02476 Eigenvalues --- 0.02556 0.04016 0.04612 0.05363 0.05503 Eigenvalues --- 0.05697 0.06520 0.06607 0.07263 0.07342 Eigenvalues --- 0.07902 0.08444 0.09179 0.11807 0.12795 Eigenvalues --- 0.15192 0.15586 0.15852 0.15901 0.15967 Eigenvalues --- 0.15999 0.16003 0.16006 0.16021 0.16100 Eigenvalues --- 0.16141 0.16582 0.18943 0.21235 0.22021 Eigenvalues --- 0.22903 0.23066 0.23404 0.23689 0.23899 Eigenvalues --- 0.24044 0.24522 0.24709 0.24804 0.24959 Eigenvalues --- 0.25077 0.25462 0.25875 0.26010 0.26401 Eigenvalues --- 0.26977 0.29588 0.32663 0.33965 0.34406 Eigenvalues --- 0.34507 0.34911 0.35005 0.35268 0.35293 Eigenvalues --- 0.35311 0.35386 0.35417 0.35576 0.35762 Eigenvalues --- 0.35892 0.36122 0.36416 0.37188 0.40230 Eigenvalues --- 0.40989 0.41303 0.41456 0.41767 0.42352 Eigenvalues --- 0.43650 0.43886 0.44701 0.44952 0.45436 Eigenvalues --- 0.45912 0.46552 0.46603 0.46954 0.48448 Eigenvalues --- 0.48807 0.51440 0.52208 0.52405 0.53024 Eigenvalues --- 0.53632 0.54220 0.55227 0.56474 0.57251 Eigenvalues --- 0.60009 0.67186 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.08976127D-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: 0.22163 0.77837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 -0.00000 0.00000 3.35891 R2 3.18223 0.00000 -0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 -0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 -0.00000 0.00000 1.82755 R6 2.66601 -0.00000 0.00000 -0.00000 0.00000 2.66601 R7 2.56890 -0.00000 -0.00000 0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 -0.00000 0.00000 -0.00000 0.00000 2.53752 R14 2.52670 -0.00000 -0.00000 0.00000 -0.00000 2.52670 R15 2.19763 -0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 0.00000 0.00000 -0.00000 0.00000 2.92908 R19 2.05535 0.00000 0.00000 -0.00000 0.00000 2.05535 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 -0.00000 0.00000 -0.00000 2.94860 R22 2.79013 0.00000 0.00000 -0.00000 0.00000 2.79013 R23 2.64008 0.00000 -0.00000 0.00000 -0.00000 2.64008 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62395 0.00000 0.00000 -0.00000 0.00000 2.62395 R26 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64152 -0.00000 -0.00000 0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 0.00000 0.00000 -0.00000 0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 0.00000 2.58848 R31 2.60982 0.00000 -0.00000 0.00000 -0.00000 2.60982 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65699 0.00000 0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 -0.00000 -0.00000 0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 0.00000 0.00000 -0.00000 0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 -0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 -0.00000 0.00000 2.61848 R45 2.05037 0.00000 0.00000 -0.00000 0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 -0.00000 0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 0.00000 -0.00000 1.90287 A3 1.78723 -0.00000 -0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 -0.00000 0.00000 -0.00000 1.91694 A6 2.11048 0.00000 0.00000 -0.00000 0.00000 2.11048 A7 2.24797 -0.00000 -0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 0.00000 -0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 -0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 0.00000 0.00000 -0.00000 0.00000 1.92482 A13 2.21983 -0.00000 -0.00000 0.00000 -0.00000 2.21983 A14 2.13854 0.00000 0.00000 -0.00000 0.00000 2.13854 A15 1.92937 0.00000 0.00000 -0.00000 0.00000 1.92937 A16 1.88104 -0.00000 -0.00000 0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 -0.00000 0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 0.00000 -0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 -0.00000 -0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 -0.00000 0.00000 0.00000 1.95601 A23 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3.13627 -0.00000 -0.00000 0.00000 -0.00000 3.13627 D60 -0.04828 0.00000 0.00000 -0.00000 0.00000 -0.04828 D61 0.05496 0.00000 -0.00000 0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 -0.00000 0.00000 0.00000 0.07897 D65 0.08004 -0.00000 -0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 -0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 -0.00000 0.00000 -0.03511 D68 3.06190 -0.00000 0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 -0.00000 0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 0.00000 -0.00000 0.06241 D72 3.14156 -0.00000 -0.00001 0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 0.00000 0.00000 -3.07062 D74 0.00853 0.00000 -0.00000 0.00000 -0.00000 0.00853 D75 0.00559 -0.00000 0.00000 -0.00000 0.00000 0.00560 D76 3.13506 0.00000 -0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 -0.00000 0.00000 0.00000 0.00000 -3.12234 D78 0.00713 0.00000 0.00000 -0.00000 0.00000 0.00713 D79 -3.01312 0.00000 0.00003 0.00000 0.00003 -3.01309 D80 0.12584 0.00000 0.00003 0.00000 0.00003 0.12587 D81 0.14125 0.00000 0.00003 0.00000 0.00003 0.14128 D82 -3.00297 0.00000 0.00003 0.00000 0.00003 -3.00294 D83 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D84 0.01133 0.00000 0.00000 0.00000 0.00000 0.01133 D85 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D86 -3.12763 0.00000 0.00000 -0.00000 0.00000 -3.12763 D87 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D89 -0.00333 -0.00000 -0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 -0.00000 0.00000 -0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.12998 -0.00000 -0.00000 0.00000 -0.00000 3.12997 D94 -0.00809 -0.00000 -0.00000 0.00000 -0.00000 -0.00809 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 -0.00000 -0.00000 0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D101 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.942221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180961 5.337365 7.760748 2 9 0 -0.066042 7.398041 1.235342 3 9 0 2.942141 10.139562 4.857015 4 8 0 2.666535 5.910046 5.075316 5 1 0 1.718437 5.731042 5.009365 6 7 0 4.865239 6.191041 1.580666 7 7 0 4.824043 8.209595 2.602577 8 7 0 4.673334 7.214967 3.505134 9 7 0 1.850564 7.717912 8.777709 10 7 0 -0.032895 9.146871 15.999022 11 6 0 4.938486 7.543801 1.468215 12 6 0 4.689362 6.023486 2.878714 13 6 0 4.376278 7.505362 4.882713 14 6 0 2.866134 7.303583 5.167759 15 6 0 2.033760 8.086840 4.105547 16 6 0 1.298554 7.379803 3.150888 17 6 0 0.637125 8.089831 2.157712 18 6 0 0.641451 9.487220 2.122822 19 6 0 1.402869 10.180584 3.049374 20 6 0 2.095898 9.476668 3.998304 21 6 0 2.500624 7.834315 6.496180 22 6 0 2.165105 7.109388 7.622777 23 6 0 1.772507 5.494021 9.386894 24 6 0 1.638497 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203088 6.432965 12.198676 27 6 0 0.863908 6.900466 13.459459 28 6 0 0.600377 8.264753 13.644641 29 6 0 0.679506 9.154795 12.563422 30 6 0 1.019018 8.676805 11.307931 31 6 0 0.251184 8.751054 14.943065 32 1 0 5.088385 8.053117 0.525968 33 1 0 4.570764 5.088812 3.405865 34 1 0 1.273472 6.296800 3.125761 35 1 0 0.008759 9.985270 1.387176 36 1 0 2.498172 8.912172 6.618064 37 1 0 1.633468 4.615553 10.003609 38 1 0 1.414512 5.376065 12.075304 39 1 0 0.805106 6.217804 14.300510 40 1 0 0.474153 10.209548 12.713646 41 1 0 1.082819 9.354784 10.463755 42 1 0 4.666256 8.535882 5.074826 43 1 0 4.940723 6.833361 5.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202522 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791724 5.088578 5.479378 4.138337 4.676530 7 N 6.468563 5.142069 3.514088 4.007144 4.645496 8 N 5.277079 5.258056 3.657577 2.862784 3.632652 9 N 2.609669 7.788645 4.735797 4.200226 4.262104 10 N 9.342519 14.866935 11.574999 11.708600 11.640775 11 C 7.215835 5.012063 4.712466 4.565314 5.118061 12 C 5.531464 5.215739 4.889635 2.988270 3.667641 13 C 4.219327 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576218 3.622387 2.367177 2.465621 2.542853 16 C 5.118691 2.351972 3.637103 2.781183 2.519653 17 C 6.430669 1.350475 4.098869 4.169218 3.855522 18 C 7.167816 2.377569 3.632428 5.061063 4.858076 19 C 6.801414 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772050 4.175545 2.859966 2.988189 23 C 1.683961 8.570493 6.593095 4.422902 4.384275 24 C 2.564014 8.716136 6.055161 4.890627 4.884286 25 C 3.991215 9.966871 7.060201 6.348574 6.317700 26 C 4.674589 11.078662 8.406138 7.290911 7.241856 27 C 6.054190 12.269532 9.424057 8.632743 8.573324 28 C 6.759293 12.457367 9.285534 9.123978 9.068503 29 C 6.316075 11.487707 8.091847 8.399310 8.358543 30 C 5.008440 10.211250 6.888569 7.015322 6.988465 31 C 8.183092 13.777988 10.530794 10.548826 10.485787 32 H 8.256541 5.244088 5.264749 5.581638 6.070373 33 H 4.973726 5.616375 5.501665 2.662252 3.334582 34 H 4.819456 2.565290 4.533047 2.427131 2.016442 35 H 8.181925 2.592760 4.546242 6.105211 5.843090 36 H 3.766376 6.151543 2.192006 3.379523 3.649040 37 H 2.418922 9.354842 7.662554 5.199135 5.118008 38 H 4.382275 11.125879 8.782269 7.131096 7.081375 39 H 6.740670 13.147261 10.446373 9.416148 9.348610 40 H 7.154198 11.829955 8.235442 9.035283 8.997845 41 H 4.965059 9.503280 5.958900 6.588600 6.579202 42 H 4.860183 6.199271 2.364700 3.300591 4.069527 43 H 3.849154 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511855 14.280514 13.489926 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441141 12 C 1.320581 2.207592 1.346211 6.762248 14.289777 13 C 3.587483 2.428055 1.438852 4.647086 12.070944 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241031 3.171697 2.843942 4.690285 12.118147 16 C 4.074309 3.663096 3.397323 5.663934 13.037248 17 C 4.670688 4.212188 4.344181 6.740558 13.897774 18 C 5.385083 4.399610 4.830114 6.991418 13.896744 19 C 5.482843 3.973520 4.438304 6.251321 13.069941 20 C 4.930473 3.316067 3.464345 5.098640 12.192529 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681406 5.786433 4.822586 1.342798 8.896293 23 C 8.425439 7.919164 6.780233 2.307138 7.766790 24 C 8.821520 7.957398 6.966794 1.337074 6.853488 25 C 10.242471 9.258895 8.327398 2.434611 5.384532 26 C 11.234412 10.409267 9.393179 3.711243 4.830690 27 C 12.554667 11.630493 10.662984 4.853915 3.507131 28 C 12.962593 11.822418 10.977278 5.054604 2.592736 29 C 12.121267 10.830005 10.087922 4.215166 3.508693 30 C 10.751377 9.512081 8.739258 2.830718 4.830510 31 C 14.366519 13.171631 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008895 34 H 3.911431 4.066824 3.542035 5.856373 13.249541 35 H 6.165956 5.274200 5.823966 7.946895 14.635938 36 H 6.195397 4.693338 4.159588 2.551415 9.719247 37 H 9.158191 8.824521 7.630722 3.342841 7.697700 38 H 11.077415 10.458792 9.351433 4.067987 5.631121 39 H 13.352147 12.528396 11.510763 5.817614 3.488068 40 H 12.624312 11.187272 10.554493 4.857402 3.489997 41 H 10.159982 8.781021 8.117451 2.472151 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907703 43 H 4.005157 3.239837 2.080967 4.567051 11.816148 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579772 2.535644 1.560331 0.000000 16 C 4.013402 3.662137 3.533747 2.555560 1.397069 17 C 4.390360 4.605458 4.663528 3.827147 2.396802 18 C 4.761292 5.380930 5.049127 4.357652 2.798354 19 C 4.685433 5.302039 4.399898 3.860807 2.428433 20 C 4.268212 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476473 2.448848 22 C 6.764539 5.482443 3.543167 2.560520 3.652885 23 C 8.771003 7.151558 5.577882 4.719283 5.889278 24 C 8.956591 7.576193 5.636779 4.780756 5.808346 25 C 10.314486 9.001569 6.956368 6.149893 7.087220 26 C 11.416214 9.959090 8.046272 7.277189 8.302052 27 C 12.680931 11.285183 9.287800 8.539538 9.501143 28 C 12.946208 11.732359 9.571076 8.826948 9.647827 29 C 11.993241 10.939726 8.682168 7.931213 8.631928 30 C 10.652039 9.568867 7.343494 6.557383 7.297403 31 C 14.317816 13.140990 10.944352 10.222023 11.003207 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989250 34 H 4.211270 3.435700 3.764957 2.778478 2.177673 35 H 5.501777 6.310979 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685069 37 H 9.609929 7.879396 6.488265 5.668369 6.855451 38 H 11.385421 9.783714 8.064697 7.316878 8.440900 39 H 13.546619 12.065763 10.154112 9.425173 10.437441 40 H 12.389358 11.489864 9.157659 8.432473 9.002091 41 H 9.953168 9.035349 6.739085 5.952747 6.552769 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728659 5.031389 4.311672 3.016705 22 C 4.563093 5.758726 6.182645 5.561408 4.329620 23 C 6.532118 7.764560 8.366102 7.890796 6.708425 24 C 6.644727 7.773833 8.148445 7.503650 6.356749 25 C 7.959622 9.009272 9.268814 8.556536 7.478120 26 C 9.097696 10.192472 10.543564 9.889099 8.792459 27 C 10.328859 11.366420 11.630139 10.927924 9.882716 28 C 10.554119 11.488319 11.586562 10.796948 9.836521 29 C 9.598417 10.460150 10.445960 9.596489 8.687406 30 C 8.264242 9.176976 9.228518 8.403122 7.431696 31 C 11.917750 12.808256 12.847291 12.034527 11.122828 32 H 4.659011 4.741060 4.937795 4.947396 4.799853 33 H 4.002625 5.102697 6.035867 6.007394 5.072398 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396825 8.638368 9.317941 8.909777 7.740024 38 H 9.147328 10.311522 10.795884 10.225015 9.083896 39 H 11.220865 12.287402 12.609994 11.943576 10.882178 40 H 10.006669 10.767892 10.616746 9.708836 8.895187 41 H 7.577936 8.413626 8.353652 7.467089 6.545475 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013805 4.724604 3.018604 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470824 5.549835 4.968525 3.755195 2.422233 30 C 5.104693 4.165414 3.793183 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258542 6.615675 7.218701 8.667058 34 H 3.902509 4.656013 6.332083 6.671596 8.048873 35 H 6.077657 7.197447 9.342248 9.095471 10.163671 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192678 4.836610 2.714705 2.745028 2.168141 39 H 8.148341 6.872892 5.059975 4.653389 3.406665 40 H 6.957385 6.195745 5.915166 4.625267 3.407902 41 H 4.479246 3.779458 4.067037 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026516 43 H 2.807704 3.485157 5.165453 5.367756 6.687011 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408567 13.654670 13.866744 12.866709 11.541207 33 H 9.511126 10.867274 11.431671 10.748719 9.377166 34 H 9.074209 10.359415 10.722533 9.878783 8.525084 35 H 11.442631 12.489488 12.391756 11.227112 10.057538 36 H 6.242350 7.315905 7.307089 6.222032 4.923225 37 H 2.882106 4.213781 5.257476 5.297867 4.309590 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195428 9.350643 9.489289 8.506251 7.223144 43 H 7.652319 8.913447 9.310314 8.542258 7.219755 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852151 4.165194 0.000000 34 H 12.112684 4.939346 3.522758 0.000000 35 H 13.614117 5.502500 6.990157 4.269307 0.000000 36 H 8.624416 6.675389 5.406657 4.531693 5.891597 37 H 6.588726 10.657344 7.237535 7.089497 10.281850 38 H 4.579076 12.411733 9.230581 8.997886 11.724205 39 H 2.671528 14.541419 11.582232 11.184839 13.475242 40 H 2.673431 13.209119 11.385910 10.386339 11.338245 41 H 4.595686 10.793447 8.954222 7.951966 9.161626 42 H 10.813016 4.593840 3.831037 4.508140 6.114881 43 H 10.687083 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592407 2.217711 0.000000 39 H 8.315411 4.660124 2.455900 0.000000 40 H 6.552553 6.323060 4.965310 4.308327 0.000000 41 H 4.121706 4.793251 4.305498 4.963714 2.482560 42 H 2.687707 6.989970 8.340562 10.266217 8.872793 43 H 3.385898 5.986703 7.573387 9.713232 9.105317 41 42 43 41 H 0.000000 42 H 6.523203 0.000000 43 H 6.749130 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652758626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205101204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000029 0.000016 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3194 1059. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000396 -0.000000114 -0.000000293 2 9 -0.000000097 0.000001160 -0.000000013 3 9 0.000000461 0.000000153 0.000000359 4 8 -0.000000309 0.000000165 -0.000000239 5 1 -0.000000357 0.000000334 -0.000000242 6 7 -0.000000311 0.000000242 -0.000000208 7 7 0.000000065 0.000000113 0.000000049 8 7 -0.000000080 0.000000009 -0.000000075 9 7 0.000000052 -0.000000209 0.000000038 10 7 0.000000369 -0.000000830 0.000000231 11 6 -0.000000058 0.000000220 -0.000000027 12 6 -0.000000326 0.000000079 -0.000000259 13 6 -0.000000037 -0.000000124 -0.000000021 14 6 -0.000000079 0.000000105 -0.000000055 15 6 0.000000063 0.000000395 0.000000078 16 6 -0.000000070 0.000000665 -0.000000005 17 6 0.000000048 0.000000928 0.000000096 18 6 0.000000287 0.000000908 0.000000262 19 6 0.000000434 0.000000671 0.000000359 20 6 0.000000267 0.000000369 0.000000228 21 6 0.000000031 0.000000001 0.000000035 22 6 -0.000000092 -0.000000086 -0.000000079 23 6 -0.000000353 -0.000000265 -0.000000281 24 6 -0.000000122 -0.000000282 -0.000000098 25 6 -0.000000006 -0.000000416 -0.000000027 26 6 -0.000000154 -0.000000531 -0.000000158 27 6 -0.000000060 -0.000000656 -0.000000090 28 6 0.000000184 -0.000000623 0.000000113 29 6 0.000000341 -0.000000496 0.000000222 30 6 0.000000245 -0.000000395 0.000000153 31 6 0.000000296 -0.000000736 0.000000184 32 1 0.000000020 0.000000335 0.000000035 33 1 -0.000000483 0.000000041 -0.000000362 34 1 -0.000000269 0.000000674 -0.000000167 35 1 0.000000373 0.000001131 0.000000344 36 1 0.000000241 -0.000000025 0.000000178 37 1 -0.000000494 -0.000000315 -0.000000396 38 1 -0.000000345 -0.000000561 -0.000000289 39 1 -0.000000173 -0.000000753 -0.000000168 40 1 0.000000531 -0.000000476 0.000000372 41 1 0.000000357 -0.000000285 0.000000249 42 1 0.000000144 -0.000000203 0.000000098 43 1 -0.000000142 -0.000000315 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000006 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 36 DE= 4.68D-11 DEPred=-5.94D-12 R=-7.88D+00 Trust test=-7.88D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00291 0.00545 0.00677 0.01117 Eigenvalues --- 0.01296 0.01456 0.01564 0.01583 0.01795 Eigenvalues --- 0.01824 0.01848 0.01882 0.02016 0.02062 Eigenvalues --- 0.02088 0.02108 0.02124 0.02128 0.02165 Eigenvalues --- 0.02168 0.02182 0.02196 0.02201 0.02244 Eigenvalues --- 0.02278 0.02365 0.02435 0.02454 0.02475 Eigenvalues --- 0.02558 0.04009 0.04617 0.05367 0.05510 Eigenvalues --- 0.05697 0.06523 0.06601 0.07269 0.07356 Eigenvalues --- 0.07903 0.08444 0.09188 0.11794 0.12810 Eigenvalues --- 0.15221 0.15596 0.15856 0.15898 0.15967 Eigenvalues --- 0.15999 0.16002 0.16006 0.16022 0.16101 Eigenvalues --- 0.16136 0.16582 0.19000 0.21229 0.22021 Eigenvalues --- 0.22918 0.23075 0.23408 0.23691 0.23893 Eigenvalues --- 0.24045 0.24523 0.24711 0.24809 0.24959 Eigenvalues --- 0.25079 0.25465 0.25876 0.26018 0.26391 Eigenvalues --- 0.26999 0.29582 0.32652 0.33974 0.34405 Eigenvalues --- 0.34536 0.34911 0.35017 0.35268 0.35293 Eigenvalues --- 0.35312 0.35386 0.35418 0.35576 0.35761 Eigenvalues --- 0.35893 0.36124 0.36431 0.37176 0.40215 Eigenvalues --- 0.40986 0.41310 0.41469 0.41768 0.42352 Eigenvalues --- 0.43637 0.43913 0.44703 0.44949 0.45434 Eigenvalues --- 0.45898 0.46541 0.46603 0.46956 0.48456 Eigenvalues --- 0.48764 0.51436 0.52209 0.52414 0.53007 Eigenvalues --- 0.53629 0.54235 0.55219 0.56451 0.57268 Eigenvalues --- 0.60023 0.67278 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.99680370D-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: 0.80526 0.19474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 -0.00000 0.00000 -0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 0.00000 -0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 -0.00000 0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 -0.00000 -0.00000 0.00000 -0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 -0.00000 0.00000 -0.00000 2.49498 R11 2.54397 0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 -0.00000 0.00000 0.00000 2.71904 R13 2.53752 0.00000 -0.00000 0.00000 -0.00000 2.53752 R14 2.52670 -0.00000 0.00000 -0.00000 -0.00000 2.52670 R15 2.19763 -0.00000 0.00000 -0.00000 0.00000 2.19763 R16 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 0.00000 -0.00000 0.00000 0.00000 2.92908 R19 2.05535 -0.00000 -0.00000 0.00000 -0.00000 2.05535 R20 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 0.00000 -0.00000 0.00000 0.00000 2.79013 R23 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 0.00000 -0.00000 0.00000 0.00000 2.62395 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 0.00000 -0.00000 0.00000 0.00000 2.06104 R30 2.58848 0.00000 -0.00000 0.00000 -0.00000 2.58848 R31 2.60982 -0.00000 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A4 1.78474 -0.00000 -0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 -0.00000 -0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 0.00000 0.00000 0.00000 0.00000 1.95547 A9 2.01094 0.00000 0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21983 -0.00000 0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A15 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 -0.00000 0.00000 0.00000 1.89000 A20 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 -0.00000 -0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 -0.00000 -0.00000 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0.00000 0.00000 3.13506 D77 -3.12234 -0.00000 -0.00000 -0.00000 -0.00000 -3.12234 D78 0.00713 -0.00000 -0.00000 0.00000 -0.00000 0.00713 D79 -3.01309 -0.00000 -0.00001 0.00000 -0.00001 -3.01310 D80 0.12587 -0.00000 -0.00001 0.00000 -0.00001 0.12587 D81 0.14128 -0.00000 -0.00001 -0.00000 -0.00001 0.14127 D82 -3.00294 -0.00000 -0.00001 -0.00000 -0.00001 -3.00295 D83 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 -0.00000 0.00000 -0.00000 0.01133 D85 0.00356 0.00000 -0.00000 0.00000 -0.00000 0.00356 D86 -3.12763 0.00000 -0.00000 0.00000 -0.00000 -3.12763 D87 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D88 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 -0.00000 -0.00000 0.00000 -0.00000 -3.13951 D93 3.12997 -0.00000 0.00000 -0.00000 0.00000 3.12997 D94 -0.00809 0.00000 0.00000 -0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 -0.00000 0.00000 -0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D100 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D101 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 -0.00000 0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.002190D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180961 5.337365 7.760748 2 9 0 -0.066041 7.398037 1.235341 3 9 0 2.942138 10.139562 4.857014 4 8 0 2.666536 5.910046 5.075316 5 1 0 1.718438 5.731041 5.009364 6 7 0 4.865241 6.191042 1.580667 7 7 0 4.824043 8.209597 2.602578 8 7 0 4.673334 7.214969 3.505134 9 7 0 1.850562 7.717911 8.777709 10 7 0 -0.032893 9.146872 15.999023 11 6 0 4.938487 7.543802 1.468216 12 6 0 4.689363 6.023488 2.878715 13 6 0 4.376277 7.505364 4.882713 14 6 0 2.866134 7.303584 5.167759 15 6 0 2.033759 8.086839 4.105546 16 6 0 1.298554 7.379801 3.150888 17 6 0 0.637125 8.089829 2.157711 18 6 0 0.641449 9.487217 2.122821 19 6 0 1.402866 10.180582 3.049373 20 6 0 2.095896 9.476668 3.998303 21 6 0 2.500623 7.834315 6.496179 22 6 0 2.165104 7.109388 7.622776 23 6 0 1.772507 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203081 6.432964 12.198675 27 6 0 0.863902 6.900465 13.459458 28 6 0 0.600379 8.264753 13.644641 29 6 0 0.679513 9.154796 12.563423 30 6 0 1.019024 8.676805 11.307932 31 6 0 0.251186 8.751055 14.943066 32 1 0 5.088387 8.053119 0.525969 33 1 0 4.570766 5.088814 3.405865 34 1 0 1.273473 6.296798 3.125761 35 1 0 0.008757 9.985266 1.387175 36 1 0 2.498170 8.912172 6.618064 37 1 0 1.633470 4.615553 10.003609 38 1 0 1.414500 5.376063 12.075302 39 1 0 0.805096 6.217803 14.300508 40 1 0 0.474166 10.209550 12.713648 41 1 0 1.082831 9.354786 10.463757 42 1 0 4.666255 8.535884 5.074826 43 1 0 4.940723 6.833364 5.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202522 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791725 5.088579 5.479378 4.138337 4.676530 7 N 6.468563 5.142070 3.514088 4.007144 4.645497 8 N 5.277079 5.258056 3.657577 2.862784 3.632652 9 N 2.609669 7.788646 4.735797 4.200227 4.262104 10 N 9.342519 14.866937 11.574999 11.708600 11.640776 11 C 7.215835 5.012064 4.712466 4.565315 5.118062 12 C 5.531464 5.215739 4.889635 2.988270 3.667641 13 C 4.219327 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576218 3.622387 2.367177 2.465621 2.542853 16 C 5.118691 2.351972 3.637103 2.781183 2.519653 17 C 6.430669 1.350475 4.098869 4.169218 3.855522 18 C 7.167816 2.377569 3.632428 5.061063 4.858076 19 C 6.801414 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772050 4.175545 2.859967 2.988189 23 C 1.683961 8.570493 6.593094 4.422903 4.384275 24 C 2.564014 8.716136 6.055161 4.890628 4.884286 25 C 3.991215 9.966871 7.060201 6.348574 6.317700 26 C 4.674589 11.078661 8.406138 7.290911 7.241856 27 C 6.054191 12.269532 9.424057 8.632743 8.573323 28 C 6.759293 12.457369 9.285533 9.123978 9.068504 29 C 6.316075 11.487710 8.091846 8.399310 8.358545 30 C 5.008440 10.211254 6.888567 7.015323 6.988467 31 C 8.183092 13.777990 10.530793 10.548826 10.485788 32 H 8.256541 5.244089 5.264749 5.581638 6.070373 33 H 4.973726 5.616375 5.501665 2.662252 3.334582 34 H 4.819455 2.565290 4.533047 2.427131 2.016442 35 H 8.181925 2.592759 4.546242 6.105210 5.843091 36 H 3.766376 6.151544 2.192006 3.379524 3.649040 37 H 2.418922 9.354842 7.662553 5.199135 5.118009 38 H 4.382275 11.125876 8.782270 7.131096 7.081374 39 H 6.740670 13.147259 10.446374 9.416148 9.348609 40 H 7.154198 11.829960 8.235440 9.035283 8.997847 41 H 4.965059 9.503285 5.958898 6.588600 6.579204 42 H 4.860183 6.199271 2.364700 3.300591 4.069527 43 H 3.849155 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511854 14.280513 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762248 14.289777 13 C 3.587483 2.428055 1.438852 4.647086 12.070943 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241032 3.171698 2.843943 4.690285 12.118148 16 C 4.074310 3.663097 3.397323 5.663934 13.037249 17 C 4.670689 4.212188 4.344182 6.740558 13.897776 18 C 5.385083 4.399610 4.830114 6.991418 13.896746 19 C 5.482843 3.973520 4.438304 6.251321 13.069942 20 C 4.930474 3.316067 3.464345 5.098640 12.192530 21 C 5.696844 4.549643 3.748415 2.375185 9.921972 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425439 7.919164 6.780233 2.307138 7.766790 24 C 8.821521 7.957398 6.966794 1.337074 6.853488 25 C 10.242471 9.258895 8.327397 2.434611 5.384532 26 C 11.234413 10.409268 9.393180 3.711243 4.830690 27 C 12.554667 11.630494 10.662985 4.853915 3.507131 28 C 12.962592 11.822417 10.977277 5.054604 2.592736 29 C 12.121266 10.830003 10.087920 4.215166 3.508693 30 C 10.751376 9.512079 8.739256 2.830718 4.830510 31 C 14.366519 13.171630 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008895 34 H 3.911431 4.066824 3.542035 5.856373 13.249543 35 H 6.165956 5.274200 5.823966 7.946895 14.635940 36 H 6.195397 4.693338 4.159588 2.551416 9.719246 37 H 9.158191 8.824521 7.630721 3.342841 7.697701 38 H 11.077417 10.458795 9.351435 4.067987 5.631121 39 H 13.352148 12.528398 11.510765 5.817614 3.488068 40 H 12.624310 11.187269 10.554490 4.857401 3.489997 41 H 10.159980 8.781017 8.117448 2.472150 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907702 43 H 4.005157 3.239837 2.080967 4.567051 11.816146 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960789 3.579772 2.535644 1.560331 0.000000 16 C 4.013402 3.662138 3.533747 2.555560 1.397069 17 C 4.390361 4.605459 4.663528 3.827147 2.396801 18 C 4.761293 5.380930 5.049127 4.357651 2.798354 19 C 4.685433 5.302040 4.399898 3.860807 2.428433 20 C 4.268212 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543167 2.560520 3.652885 23 C 8.771003 7.151558 5.577882 4.719283 5.889278 24 C 8.956591 7.576193 5.636779 4.780756 5.808346 25 C 10.314486 9.001569 6.956368 6.149893 7.087220 26 C 11.416215 9.959091 8.046273 7.277190 8.302051 27 C 12.680932 11.285184 9.287801 8.539538 9.501143 28 C 12.946208 11.732359 9.571075 8.826948 9.647827 29 C 11.993239 10.939724 8.682166 7.931213 8.631929 30 C 10.652038 9.568866 7.343491 6.557383 7.297404 31 C 14.317816 13.140990 10.944351 10.222022 11.003208 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989250 34 H 4.211271 3.435700 3.764957 2.778478 2.177673 35 H 5.501778 6.310979 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685070 37 H 9.609928 7.879396 6.488265 5.668369 6.855451 38 H 11.385423 9.783716 8.064700 7.316879 8.440900 39 H 13.546621 12.065764 10.154113 9.425174 10.437440 40 H 12.389356 11.489862 9.157655 8.432472 9.002092 41 H 9.953166 9.035347 6.739080 5.952747 6.552770 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728659 5.031389 4.311672 3.016705 22 C 4.563093 5.758726 6.182645 5.561408 4.329620 23 C 6.532118 7.764560 8.366102 7.890796 6.708425 24 C 6.644727 7.773833 8.148445 7.503650 6.356750 25 C 7.959623 9.009273 9.268815 8.556537 7.478120 26 C 9.097696 10.192471 10.543563 9.889099 8.792459 27 C 10.328858 11.366420 11.630138 10.927924 9.882716 28 C 10.554120 11.488321 11.586563 10.796948 9.836521 29 C 9.598419 10.460153 10.445962 9.596490 8.687406 30 C 8.264244 9.176978 9.228521 8.403123 7.431696 31 C 11.917751 12.808258 12.847292 12.034527 11.122828 32 H 4.659012 4.741061 4.937796 4.947397 4.799854 33 H 4.002625 5.102697 6.035867 6.007394 5.072399 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396825 8.638368 9.317942 8.909777 7.740024 38 H 9.147326 10.311520 10.795882 10.225015 9.083896 39 H 11.220864 12.287401 12.609993 11.943575 10.882178 40 H 10.006672 10.767896 10.616749 9.708838 8.895188 41 H 7.577939 8.413630 8.353656 7.467091 6.545476 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553233 1.469215 0.000000 26 C 6.013805 4.724604 3.018604 2.505809 1.402003 27 C 7.213750 5.983614 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213373 4.260789 2.791797 29 C 6.470824 5.549835 4.968525 3.755195 2.422233 30 C 5.104693 4.165413 3.793183 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258543 6.615675 7.218701 8.667058 34 H 3.902509 4.656013 6.332083 6.671597 8.048874 35 H 6.077657 7.197447 9.342248 9.095472 10.163671 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192679 4.836611 2.714704 2.745028 2.168141 39 H 8.148342 6.872892 5.059975 4.653389 3.406665 40 H 6.957384 6.195745 5.915167 4.625267 3.407902 41 H 4.479245 3.779457 4.067037 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026515 43 H 2.807704 3.485157 5.165453 5.367756 6.687010 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408568 13.654671 13.866743 12.866708 11.541206 33 H 9.511127 10.867275 11.431671 10.748718 9.377165 34 H 9.074208 10.359414 10.722534 9.878786 8.525087 35 H 11.442631 12.489487 12.391758 11.227116 10.057541 36 H 6.242351 7.315905 7.307089 6.222032 4.923224 37 H 2.882106 4.213781 5.257476 5.297868 4.309591 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195429 9.350644 9.489288 8.506248 7.223140 43 H 7.652320 8.913448 9.310313 8.542255 7.219751 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852151 4.165194 0.000000 34 H 12.112685 4.939347 3.522758 0.000000 35 H 13.614119 5.502500 6.990157 4.269307 0.000000 36 H 8.624416 6.675389 5.406657 4.531693 5.891597 37 H 6.588727 10.657344 7.237535 7.089498 10.281851 38 H 4.579076 12.411735 9.230583 8.997884 11.724202 39 H 2.671528 14.541420 11.582234 11.184838 13.475241 40 H 2.673431 13.209117 11.385908 10.386342 11.338250 41 H 4.595686 10.793445 8.954220 7.951969 9.161631 42 H 10.813015 4.593840 3.831037 4.508140 6.114881 43 H 10.687081 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592408 2.217709 0.000000 39 H 8.315412 4.660124 2.455899 0.000000 40 H 6.552551 6.323061 4.965310 4.308327 0.000000 41 H 4.121704 4.793252 4.305498 4.963714 2.482560 42 H 2.687706 6.989970 8.340566 10.266219 8.872788 43 H 3.385897 5.986703 7.573391 9.713235 9.105312 41 42 43 41 H 0.000000 42 H 6.523197 0.000000 43 H 6.749124 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652404679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1204747309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2154 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1747 560. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 2 cycles NFock= 2 Conv=0.40D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000406 -0.000000128 -0.000000269 2 9 -0.000000099 0.000001155 -0.000000011 3 9 0.000000486 0.000000184 0.000000383 4 8 -0.000000314 0.000000167 -0.000000231 5 1 -0.000000364 0.000000327 -0.000000248 6 7 -0.000000309 0.000000255 -0.000000204 7 7 0.000000080 0.000000116 0.000000032 8 7 -0.000000105 0.000000016 -0.000000051 9 7 0.000000029 -0.000000225 0.000000039 10 7 0.000000378 -0.000000840 0.000000205 11 6 -0.000000066 0.000000215 -0.000000030 12 6 -0.000000321 0.000000065 -0.000000272 13 6 -0.000000055 -0.000000123 -0.000000006 14 6 -0.000000073 0.000000133 -0.000000057 15 6 0.000000071 0.000000326 0.000000075 16 6 -0.000000061 0.000000681 -0.000000006 17 6 0.000000055 0.000000929 0.000000102 18 6 0.000000268 0.000000862 0.000000245 19 6 0.000000410 0.000000790 0.000000322 20 6 0.000000277 0.000000309 0.000000239 21 6 0.000000048 -0.000000023 0.000000033 22 6 -0.000000072 -0.000000082 -0.000000046 23 6 -0.000000349 -0.000000257 -0.000000301 24 6 -0.000000086 -0.000000274 -0.000000126 25 6 -0.000000008 -0.000000418 -0.000000013 26 6 -0.000000143 -0.000000526 -0.000000188 27 6 -0.000000032 -0.000000730 -0.000000102 28 6 0.000000200 -0.000000643 0.000000070 29 6 0.000000338 -0.000000446 0.000000161 30 6 0.000000244 -0.000000419 0.000000133 31 6 0.000000252 -0.000000685 0.000000317 32 1 0.000000017 0.000000335 0.000000036 33 1 -0.000000485 0.000000038 -0.000000355 34 1 -0.000000273 0.000000675 -0.000000166 35 1 0.000000380 0.000001133 0.000000351 36 1 0.000000234 -0.000000023 0.000000175 37 1 -0.000000502 -0.000000302 -0.000000411 38 1 -0.000000341 -0.000000547 -0.000000280 39 1 -0.000000167 -0.000000751 -0.000000150 40 1 0.000000515 -0.000000466 0.000000381 41 1 0.000000342 -0.000000286 0.000000257 42 1 0.000000152 -0.000000203 0.000000098 43 1 -0.000000144 -0.000000314 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001155 RMS 0.000000352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000020 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 37 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00284 0.00546 0.00688 0.01118 Eigenvalues --- 0.01298 0.01452 0.01565 0.01578 0.01795 Eigenvalues --- 0.01822 0.01839 0.01886 0.02015 0.02062 Eigenvalues --- 0.02089 0.02103 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02181 0.02196 0.02201 0.02234 Eigenvalues --- 0.02277 0.02364 0.02434 0.02454 0.02476 Eigenvalues --- 0.02559 0.04013 0.04619 0.05371 0.05503 Eigenvalues --- 0.05699 0.06526 0.06602 0.07279 0.07337 Eigenvalues --- 0.07898 0.08444 0.09185 0.11810 0.12787 Eigenvalues --- 0.15181 0.15582 0.15852 0.15902 0.15967 Eigenvalues --- 0.15999 0.16003 0.16006 0.16025 0.16098 Eigenvalues --- 0.16132 0.16566 0.18916 0.21246 0.22021 Eigenvalues --- 0.22915 0.23067 0.23399 0.23691 0.23905 Eigenvalues --- 0.24046 0.24520 0.24714 0.24813 0.24959 Eigenvalues --- 0.25073 0.25474 0.25876 0.26011 0.26386 Eigenvalues --- 0.27000 0.29572 0.32635 0.33993 0.34403 Eigenvalues --- 0.34524 0.34910 0.35008 0.35270 0.35290 Eigenvalues --- 0.35311 0.35387 0.35419 0.35576 0.35758 Eigenvalues --- 0.35893 0.36127 0.36420 0.37172 0.40212 Eigenvalues --- 0.41024 0.41311 0.41476 0.41784 0.42355 Eigenvalues --- 0.43634 0.43880 0.44703 0.44903 0.45433 Eigenvalues --- 0.45891 0.46526 0.46600 0.46959 0.48467 Eigenvalues --- 0.48731 0.51431 0.52208 0.52429 0.53020 Eigenvalues --- 0.53624 0.54188 0.55240 0.56428 0.57291 Eigenvalues --- 0.60020 0.67192 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.97638381D-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: 0.20545 0.79455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 -0.00000 0.00000 3.35891 R2 3.18223 -0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 -0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 -0.00000 0.00000 0.00000 2.59996 R5 1.82755 0.00000 -0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 -0.00000 0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 -0.00000 0.00000 0.00000 2.71904 R13 2.53752 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1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 0.00000 0.00000 -0.00000 0.00000 2.11048 A7 2.24797 -0.00000 -0.00000 0.00000 -0.00000 2.24797 A8 1.95547 -0.00000 -0.00000 0.00000 -0.00000 1.95547 A9 2.01094 0.00000 -0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 -0.00000 0.00000 2.15096 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A16 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 0.00000 0.00000 -0.00000 0.00000 1.91700 A18 1.92903 0.00000 0.00000 -0.00000 0.00000 1.92903 A19 1.89000 0.00000 -0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 -0.00000 0.00000 0.00000 1.91760 A21 1.82800 -0.00000 0.00000 -0.00000 0.00000 1.82800 A22 1.95601 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D97 3.13712 -0.00000 -0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D100 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 -0.00000 0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 -0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 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=-9.672385D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180960 5.337365 7.760748 2 9 0 -0.066041 7.398040 1.235342 3 9 0 2.942140 10.139562 4.857015 4 8 0 2.666535 5.910046 5.075316 5 1 0 1.718437 5.731041 5.009364 6 7 0 4.865240 6.191041 1.580667 7 7 0 4.824043 8.209595 2.602578 8 7 0 4.673334 7.214967 3.505134 9 7 0 1.850563 7.717912 8.777709 10 7 0 -0.032894 9.146871 15.999023 11 6 0 4.938487 7.543801 1.468216 12 6 0 4.689362 6.023487 2.878714 13 6 0 4.376278 7.505363 4.882713 14 6 0 2.866134 7.303583 5.167759 15 6 0 2.033760 8.086839 4.105546 16 6 0 1.298554 7.379802 3.150888 17 6 0 0.637125 8.089831 2.157712 18 6 0 0.641450 9.487219 2.122822 19 6 0 1.402868 10.180583 3.049374 20 6 0 2.095898 9.476668 3.998304 21 6 0 2.500623 7.834315 6.496180 22 6 0 2.165104 7.109388 7.622776 23 6 0 1.772506 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203087 6.432965 12.198676 27 6 0 0.863907 6.900466 13.459459 28 6 0 0.600378 8.264753 13.644641 29 6 0 0.679507 9.154795 12.563422 30 6 0 1.019019 8.676805 11.307931 31 6 0 0.251185 8.751054 14.943066 32 1 0 5.088387 8.053117 0.525969 33 1 0 4.570764 5.088813 3.405865 34 1 0 1.273472 6.296800 3.125761 35 1 0 0.008758 9.985269 1.387175 36 1 0 2.498172 8.912172 6.618064 37 1 0 1.633468 4.615553 10.003609 38 1 0 1.414509 5.376065 12.075303 39 1 0 0.805105 6.217804 14.300510 40 1 0 0.474156 10.209548 12.713646 41 1 0 1.082821 9.354784 10.463755 42 1 0 4.666256 8.535883 5.074826 43 1 0 4.940723 6.833362 5.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202522 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791725 5.088578 5.479378 4.138337 4.676530 7 N 6.468563 5.142070 3.514088 4.007144 4.645497 8 N 5.277079 5.258056 3.657577 2.862784 3.632652 9 N 2.609669 7.788646 4.735797 4.200227 4.262104 10 N 9.342519 14.866936 11.574999 11.708600 11.640775 11 C 7.215835 5.012064 4.712466 4.565315 5.118062 12 C 5.531464 5.215739 4.889635 2.988270 3.667641 13 C 4.219327 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576218 3.622387 2.367177 2.465621 2.542853 16 C 5.118691 2.351972 3.637103 2.781183 2.519653 17 C 6.430669 1.350475 4.098869 4.169218 3.855522 18 C 7.167816 2.377569 3.632428 5.061063 4.858076 19 C 6.801414 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772050 4.175545 2.859967 2.988189 23 C 1.683961 8.570493 6.593094 4.422902 4.384275 24 C 2.564014 8.716136 6.055160 4.890628 4.884286 25 C 3.991215 9.966871 7.060201 6.348574 6.317700 26 C 4.674589 11.078662 8.406138 7.290911 7.241856 27 C 6.054190 12.269533 9.424057 8.632743 8.573324 28 C 6.759293 12.457368 9.285533 9.123978 9.068504 29 C 6.316075 11.487708 8.091847 8.399310 8.358544 30 C 5.008440 10.211251 6.888568 7.015323 6.988466 31 C 8.183092 13.777989 10.530794 10.548826 10.485787 32 H 8.256541 5.244089 5.264749 5.581638 6.070374 33 H 4.973726 5.616375 5.501665 2.662251 3.334582 34 H 4.819456 2.565290 4.533047 2.427131 2.016442 35 H 8.181925 2.592759 4.546242 6.105210 5.843091 36 H 3.766376 6.151544 2.192006 3.379523 3.649040 37 H 2.418922 9.354842 7.662553 5.199135 5.118009 38 H 4.382275 11.125879 8.782269 7.131096 7.081375 39 H 6.740670 13.147261 10.446373 9.416148 9.348610 40 H 7.154198 11.829957 8.235442 9.035283 8.997846 41 H 4.965059 9.503281 5.958899 6.588600 6.579202 42 H 4.860183 6.199271 2.364700 3.300591 4.069527 43 H 3.849154 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511855 14.280513 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762248 14.289777 13 C 3.587483 2.428055 1.438852 4.647086 12.070944 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241032 3.171698 2.843942 4.690285 12.118148 16 C 4.074309 3.663097 3.397323 5.663934 13.037249 17 C 4.670689 4.212188 4.344182 6.740558 13.897775 18 C 5.385083 4.399611 4.830114 6.991418 13.896745 19 C 5.482843 3.973520 4.438304 6.251321 13.069942 20 C 4.930473 3.316067 3.464345 5.098640 12.192530 21 C 5.696844 4.549643 3.748415 2.375185 9.921973 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425439 7.919164 6.780232 2.307138 7.766790 24 C 8.821520 7.957398 6.966794 1.337074 6.853488 25 C 10.242471 9.258895 8.327397 2.434611 5.384532 26 C 11.234412 10.409267 9.393179 3.711243 4.830690 27 C 12.554667 11.630493 10.662984 4.853915 3.507131 28 C 12.962592 11.822417 10.977277 5.054604 2.592736 29 C 12.121267 10.830005 10.087922 4.215166 3.508693 30 C 10.751377 9.512080 8.739258 2.830718 4.830510 31 C 14.366519 13.171631 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008895 34 H 3.911431 4.066825 3.542035 5.856373 13.249542 35 H 6.165956 5.274200 5.823966 7.946895 14.635940 36 H 6.195397 4.693338 4.159588 2.551415 9.719247 37 H 9.158191 8.824521 7.630722 3.342841 7.697701 38 H 11.077415 10.458793 9.351433 4.067987 5.631121 39 H 13.352147 12.528396 11.510763 5.817614 3.488068 40 H 12.624312 11.187271 10.554492 4.857402 3.489997 41 H 10.159981 8.781020 8.117451 2.472151 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907703 43 H 4.005157 3.239837 2.080967 4.567051 11.816147 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960789 3.579772 2.535644 1.560331 0.000000 16 C 4.013402 3.662138 3.533747 2.555560 1.397069 17 C 4.390361 4.605458 4.663528 3.827147 2.396801 18 C 4.761293 5.380930 5.049127 4.357651 2.798354 19 C 4.685433 5.302039 4.399898 3.860807 2.428433 20 C 4.268212 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543167 2.560520 3.652885 23 C 8.771003 7.151558 5.577882 4.719283 5.889278 24 C 8.956591 7.576193 5.636779 4.780756 5.808346 25 C 10.314486 9.001569 6.956368 6.149893 7.087220 26 C 11.416214 9.959090 8.046272 7.277190 8.302052 27 C 12.680931 11.285183 9.287800 8.539538 9.501143 28 C 12.946208 11.732359 9.571075 8.826948 9.647827 29 C 11.993241 10.939725 8.682167 7.931213 8.631929 30 C 10.652039 9.568867 7.343493 6.557383 7.297404 31 C 14.317816 13.140990 10.944352 10.222023 11.003208 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989249 34 H 4.211271 3.435700 3.764957 2.778478 2.177673 35 H 5.501778 6.310979 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685070 37 H 9.609929 7.879396 6.488265 5.668369 6.855451 38 H 11.385421 9.783714 8.064697 7.316878 8.440900 39 H 13.546619 12.065763 10.154112 9.425173 10.437441 40 H 12.389357 11.489864 9.157658 8.432473 9.002091 41 H 9.953168 9.035349 6.739084 5.952747 6.552769 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728659 5.031389 4.311672 3.016705 22 C 4.563093 5.758726 6.182645 5.561408 4.329620 23 C 6.532118 7.764560 8.366102 7.890796 6.708425 24 C 6.644727 7.773833 8.148445 7.503650 6.356749 25 C 7.959622 9.009273 9.268815 8.556537 7.478120 26 C 9.097696 10.192472 10.543564 9.889099 8.792460 27 C 10.328859 11.366421 11.630139 10.927924 9.882716 28 C 10.554120 11.488320 11.586563 10.796948 9.836521 29 C 9.598418 10.460151 10.445961 9.596490 8.687406 30 C 8.264243 9.176977 9.228519 8.403122 7.431696 31 C 11.917750 12.808257 12.847292 12.034527 11.122828 32 H 4.659012 4.741061 4.937796 4.947397 4.799854 33 H 4.002625 5.102696 6.035867 6.007394 5.072398 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396825 8.638368 9.317942 8.909777 7.740024 38 H 9.147327 10.311522 10.795883 10.225015 9.083896 39 H 11.220865 12.287402 12.609994 11.943576 10.882178 40 H 10.006670 10.767893 10.616747 9.708837 8.895188 41 H 7.577937 8.413627 8.353653 7.467090 6.545475 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013805 4.724604 3.018604 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470824 5.549835 4.968525 3.755195 2.422233 30 C 5.104693 4.165414 3.793183 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258543 6.615675 7.218701 8.667058 34 H 3.902509 4.656013 6.332083 6.671597 8.048874 35 H 6.077657 7.197447 9.342248 9.095471 10.163671 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192678 4.836610 2.714705 2.745028 2.168141 39 H 8.148341 6.872892 5.059975 4.653389 3.406665 40 H 6.957384 6.195745 5.915166 4.625267 3.407902 41 H 4.479246 3.779458 4.067037 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026515 43 H 2.807704 3.485157 5.165453 5.367756 6.687010 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408567 13.654670 13.866744 12.866709 11.541207 33 H 9.511126 10.867274 11.431671 10.748718 9.377165 34 H 9.074209 10.359415 10.722534 9.878784 8.525085 35 H 11.442632 12.489488 12.391757 11.227114 10.057539 36 H 6.242350 7.315905 7.307089 6.222032 4.923225 37 H 2.882106 4.213781 5.257476 5.297868 4.309590 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195428 9.350642 9.489289 8.506250 7.223143 43 H 7.652319 8.913447 9.310314 8.542257 7.219754 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852151 4.165194 0.000000 34 H 12.112685 4.939347 3.522758 0.000000 35 H 13.614118 5.502500 6.990156 4.269307 0.000000 36 H 8.624416 6.675389 5.406657 4.531693 5.891597 37 H 6.588726 10.657344 7.237535 7.089498 10.281851 38 H 4.579076 12.411733 9.230581 8.997886 11.724205 39 H 2.671528 14.541419 11.582232 11.184839 13.475243 40 H 2.673431 13.209118 11.385909 10.386340 11.338247 41 H 4.595686 10.793447 8.954221 7.951967 9.161628 42 H 10.813015 4.593840 3.831037 4.508140 6.114881 43 H 10.687082 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592407 2.217710 0.000000 39 H 8.315411 4.660124 2.455900 0.000000 40 H 6.552553 6.323060 4.965310 4.308327 0.000000 41 H 4.121706 4.793252 4.305498 4.963714 2.482560 42 H 2.687706 6.989970 8.340562 10.266217 8.872792 43 H 3.385898 5.986703 7.573388 9.713232 9.105316 41 42 43 41 H 0.000000 42 H 6.523201 0.000000 43 H 6.749129 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652504651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1204847259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2532 349. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1930 1804. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.45D-09 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000393 -0.000000116 -0.000000318 2 9 -0.000000089 0.000001167 0.000000001 3 9 0.000000415 0.000000117 0.000000311 4 8 -0.000000323 0.000000151 -0.000000235 5 1 -0.000000349 0.000000341 -0.000000244 6 7 -0.000000304 0.000000227 -0.000000220 7 7 0.000000069 0.000000096 0.000000063 8 7 -0.000000102 -0.000000003 -0.000000074 9 7 0.000000039 -0.000000198 0.000000007 10 7 0.000000369 -0.000000827 0.000000241 11 6 -0.000000063 0.000000248 -0.000000045 12 6 -0.000000328 0.000000097 -0.000000221 13 6 -0.000000030 -0.000000127 -0.000000035 14 6 -0.000000071 0.000000090 -0.000000029 15 6 0.000000065 0.000000432 0.000000068 16 6 -0.000000086 0.000000655 -0.000000032 17 6 0.000000036 0.000000901 0.000000075 18 6 0.000000294 0.000000925 0.000000267 19 6 0.000000446 0.000000627 0.000000387 20 6 0.000000324 0.000000446 0.000000266 21 6 0.000000041 -0.000000006 0.000000036 22 6 -0.000000071 -0.000000086 -0.000000072 23 6 -0.000000353 -0.000000260 -0.000000273 24 6 -0.000000101 -0.000000291 -0.000000081 25 6 -0.000000006 -0.000000404 -0.000000039 26 6 -0.000000156 -0.000000539 -0.000000129 27 6 -0.000000062 -0.000000616 -0.000000070 28 6 0.000000188 -0.000000622 0.000000114 29 6 0.000000335 -0.000000516 0.000000249 30 6 0.000000232 -0.000000377 0.000000173 31 6 0.000000304 -0.000000758 0.000000124 32 1 0.000000019 0.000000335 0.000000030 33 1 -0.000000484 0.000000041 -0.000000363 34 1 -0.000000270 0.000000664 -0.000000166 35 1 0.000000369 0.000001134 0.000000340 36 1 0.000000235 -0.000000022 0.000000173 37 1 -0.000000505 -0.000000330 -0.000000390 38 1 -0.000000344 -0.000000569 -0.000000292 39 1 -0.000000171 -0.000000750 -0.000000178 40 1 0.000000532 -0.000000485 0.000000366 41 1 0.000000354 -0.000000284 0.000000246 42 1 0.000000148 -0.000000199 0.000000101 43 1 -0.000000151 -0.000000309 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000007 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 38 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00291 0.00546 0.00677 0.01116 Eigenvalues --- 0.01295 0.01455 0.01565 0.01585 0.01796 Eigenvalues --- 0.01823 0.01847 0.01883 0.02016 0.02062 Eigenvalues --- 0.02090 0.02106 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02182 0.02196 0.02201 0.02242 Eigenvalues --- 0.02277 0.02364 0.02435 0.02453 0.02475 Eigenvalues --- 0.02561 0.04010 0.04620 0.05373 0.05512 Eigenvalues --- 0.05700 0.06529 0.06603 0.07282 0.07352 Eigenvalues --- 0.07889 0.08444 0.09187 0.11780 0.12811 Eigenvalues --- 0.15224 0.15599 0.15857 0.15898 0.15968 Eigenvalues --- 0.15999 0.16002 0.16006 0.16023 0.16098 Eigenvalues --- 0.16132 0.16585 0.18984 0.21209 0.22021 Eigenvalues --- 0.22922 0.23077 0.23408 0.23696 0.23896 Eigenvalues --- 0.24048 0.24527 0.24717 0.24811 0.24959 Eigenvalues --- 0.25076 0.25477 0.25877 0.26017 0.26379 Eigenvalues --- 0.27022 0.29575 0.32623 0.33966 0.34402 Eigenvalues --- 0.34541 0.34911 0.35019 0.35269 0.35295 Eigenvalues --- 0.35313 0.35387 0.35420 0.35578 0.35765 Eigenvalues --- 0.35895 0.36127 0.36435 0.37208 0.40215 Eigenvalues --- 0.40986 0.41292 0.41466 0.41786 0.42354 Eigenvalues --- 0.43630 0.43909 0.44710 0.44938 0.45433 Eigenvalues --- 0.45878 0.46521 0.46601 0.46964 0.48453 Eigenvalues --- 0.48719 0.51447 0.52212 0.52423 0.53016 Eigenvalues --- 0.53626 0.54196 0.55238 0.56430 0.57327 Eigenvalues --- 0.60032 0.67321 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.15787238D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.27606537D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 0.00000 0.00000 3.35891 R2 3.18223 0.00000 0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 -0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 -0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 -0.00000 0.00000 -0.00000 -0.00000 2.60982 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 0.00000 0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 0.00000 0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 0.00000 0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21983 -0.00000 0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A15 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A18 1.92903 0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 0.00000 -0.00000 -0.00000 1.95601 A23 1.95951 0.00000 0.00000 -0.00000 -0.00000 1.95951 A24 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A26 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A30 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 0.00000 0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A33 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A35 2.12653 -0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 A38 2.14293 0.00000 0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A40 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 A41 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A42 2.14430 -0.00000 0.00000 -0.00000 -0.00000 2.14430 A43 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22108 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01459 0.00000 0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 -0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 -0.00000 0.00000 -0.00000 -0.00000 2.19501 A48 2.11841 0.00000 0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 -0.00000 0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99812 -0.00000 0.00000 0.00000 0.00000 1.99812 A53 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A54 2.18575 0.00000 0.00000 -0.00000 -0.00000 2.18575 A55 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A57 2.08309 -0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A60 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A61 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A64 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A65 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A66 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A67 2.08675 0.00000 0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A70 2.10483 -0.00000 0.00000 -0.00000 -0.00000 2.10483 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A73 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 A74 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D2 3.07565 -0.00000 0.00000 -0.00000 -0.00000 3.07565 D3 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D4 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D5 -2.88256 0.00000 0.00000 -0.00000 -0.00000 -2.88256 D6 -0.81797 -0.00000 0.00000 -0.00000 -0.00000 -0.81797 D7 1.29486 0.00000 0.00000 -0.00000 -0.00000 1.29486 D8 0.00336 0.00000 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0.01280 D27 -3.07385 0.00000 0.00000 0.00000 0.00000 -3.07385 D28 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D29 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D30 1.20709 0.00000 0.00000 0.00000 0.00000 1.20709 D31 -0.89098 0.00000 0.00000 0.00000 0.00000 -0.89098 D32 -2.95672 0.00000 0.00000 0.00000 0.00000 -2.95672 D33 -2.99500 -0.00000 0.00000 0.00000 0.00000 -2.99500 D34 1.19012 -0.00000 0.00000 0.00000 0.00000 1.19012 D35 -0.87562 0.00000 0.00000 0.00000 0.00000 -0.87562 D36 -0.89369 -0.00000 0.00000 0.00000 0.00000 -0.89368 D37 -2.99176 -0.00000 0.00000 0.00000 0.00000 -2.99176 D38 1.22569 0.00000 0.00000 0.00000 0.00000 1.22569 D39 -0.08497 0.00000 0.00000 -0.00000 -0.00000 -0.08497 D40 -3.12093 0.00000 0.00000 -0.00000 -0.00000 -3.12093 D41 1.93261 0.00000 0.00000 -0.00000 -0.00000 1.93261 D42 -1.10336 0.00000 0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 0.00000 -0.00000 -0.00000 -2.24560 D44 1.00162 -0.00000 0.00000 -0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 0.00000 0.00000 0.14456 D46 -3.00573 0.00000 0.00000 0.00000 0.00000 -3.00573 D47 -1.89590 -0.00000 0.00000 0.00000 0.00000 -1.89589 D48 1.23700 -0.00000 0.00000 0.00000 0.00000 1.23700 D49 2.30306 0.00000 0.00000 0.00000 0.00000 2.30306 D50 -0.84723 0.00000 0.00000 0.00000 0.00000 -0.84723 D51 -3.06587 0.00000 0.00000 0.00000 0.00000 -3.06587 D52 0.01332 0.00000 0.00000 0.00000 0.00000 0.01332 D53 -0.02616 -0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 -0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 0.00000 0.00000 0.00000 0.00000 0.01775 D56 3.10878 -0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 0.00000 0.00000 0.00000 0.00000 -3.01934 D58 0.07169 0.00000 0.00000 0.00000 0.00000 0.07169 D59 3.13627 0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 0.00000 0.00000 0.00000 0.00000 -0.04828 D61 0.05496 0.00000 0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 0.00000 0.00000 0.00000 0.00000 0.07897 D65 0.08004 -0.00000 0.00000 -0.00000 -0.00000 0.08004 D66 -3.01905 0.00000 0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 0.00000 0.00000 -0.03511 D68 3.06190 -0.00000 0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 -0.00000 0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 0.00000 0.00000 -3.07062 D74 0.00853 0.00000 0.00000 -0.00000 -0.00000 0.00853 D75 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 -0.00000 0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D78 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01309 0.00000 0.00000 0.00001 0.00001 -3.01308 D80 0.12587 0.00000 0.00000 0.00001 0.00001 0.12588 D81 0.14128 0.00000 0.00000 0.00001 0.00001 0.14129 D82 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0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 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 0.000006 0.000004 NO Predicted change in Energy=-9.166420D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180958 5.337365 7.760748 2 9 0 -0.066040 7.398045 1.235340 3 9 0 2.942143 10.139561 4.857016 4 8 0 2.666531 5.910046 5.075316 5 1 0 1.718434 5.731043 5.009364 6 7 0 4.865238 6.191039 1.580667 7 7 0 4.824045 8.209593 2.602579 8 7 0 4.673333 7.214965 3.505135 9 7 0 1.850563 7.717912 8.777709 10 7 0 -0.032894 9.146870 15.999023 11 6 0 4.938488 7.543799 1.468216 12 6 0 4.689359 6.023484 2.878714 13 6 0 4.376277 7.505360 4.882713 14 6 0 2.866133 7.303583 5.167759 15 6 0 2.033760 8.086841 4.105546 16 6 0 1.298554 7.379805 3.150887 17 6 0 0.637127 8.089834 2.157710 18 6 0 0.641454 9.487223 2.122821 19 6 0 1.402872 10.180586 3.049374 20 6 0 2.095900 9.476669 3.998304 21 6 0 2.500623 7.834315 6.496180 22 6 0 2.165103 7.109388 7.622776 23 6 0 1.772505 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203098 6.432967 12.198678 27 6 0 0.863918 6.900468 13.459462 28 6 0 0.600378 8.264753 13.644641 29 6 0 0.679497 9.154793 12.563420 30 6 0 1.019008 8.676803 11.307929 31 6 0 0.251185 8.751054 14.943066 32 1 0 5.088388 8.053115 0.525970 33 1 0 4.570760 5.088810 3.405864 34 1 0 1.273471 6.296802 3.125760 35 1 0 0.008764 9.985274 1.387175 36 1 0 2.498172 8.912172 6.618064 37 1 0 1.633465 4.615553 10.003609 38 1 0 1.414530 5.376069 12.075307 39 1 0 0.805125 6.217807 14.300514 40 1 0 0.474136 10.209545 12.713643 41 1 0 1.082802 9.354782 10.463752 42 1 0 4.666257 8.535879 5.074827 43 1 0 4.940721 6.833358 5.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202524 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495165 4.577741 0.967099 0.000000 6 N 6.791724 5.088577 5.479378 4.138337 4.676531 7 N 6.468563 5.142070 3.514088 4.007145 4.645497 8 N 5.277079 5.258055 3.657577 2.862785 3.632652 9 N 2.609669 7.788647 4.735797 4.200227 4.262104 10 N 9.342518 14.866938 11.574999 11.708600 11.640774 11 C 7.215835 5.012063 4.712466 4.565315 5.118062 12 C 5.531464 5.215738 4.889635 2.988270 3.667641 13 C 4.219326 5.748829 2.999403 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576219 3.622387 2.367177 2.465621 2.542853 16 C 5.118692 2.351972 3.637103 2.781183 2.519653 17 C 6.430671 1.350475 4.098869 4.169218 3.855522 18 C 7.167817 2.377569 3.632428 5.061063 4.858076 19 C 6.801415 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869798 2.862858 2.397747 2.691876 22 C 1.777457 6.772051 4.175545 2.859967 2.988189 23 C 1.683961 8.570495 6.593094 4.422903 4.384275 24 C 2.564014 8.716138 6.055160 4.890628 4.884286 25 C 3.991215 9.966873 7.060201 6.348574 6.317700 26 C 4.674589 11.078668 8.406136 7.290911 7.241858 27 C 6.054190 12.269538 9.424056 8.632743 8.573325 28 C 6.759292 12.457370 9.285534 9.123978 9.068503 29 C 6.316075 11.487706 8.091848 8.399310 8.358542 30 C 5.008440 10.211249 6.888570 7.015322 6.988463 31 C 8.183092 13.777991 10.530794 10.548826 10.485787 32 H 8.256541 5.244087 5.264749 5.581638 6.070374 33 H 4.973725 5.616373 5.501665 2.662251 3.334582 34 H 4.819457 2.565290 4.533046 2.427131 2.016443 35 H 8.181926 2.592760 4.546242 6.105211 5.843091 36 H 3.766376 6.151544 2.192006 3.379523 3.649040 37 H 2.418922 9.354845 7.662553 5.199136 5.118009 38 H 4.382275 11.125887 8.782266 7.131095 7.081378 39 H 6.740670 13.147269 10.446371 9.416148 9.348612 40 H 7.154198 11.829952 8.235445 9.035283 8.997843 41 H 4.965059 9.503275 5.958902 6.588600 6.579199 42 H 4.860182 6.199271 2.364700 3.300591 4.069527 43 H 3.849153 6.622587 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950913 6.871360 6.001752 0.000000 10 N 15.511854 14.280513 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762248 14.289777 13 C 3.587483 2.428055 1.438852 4.647085 12.070944 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241031 3.171698 2.843942 4.690286 12.118148 16 C 4.074308 3.663096 3.397322 5.663935 13.037250 17 C 4.670687 4.212188 4.344181 6.740559 13.897776 18 C 5.385082 4.399610 4.830114 6.991419 13.896747 19 C 5.482842 3.973520 4.438304 6.251321 13.069943 20 C 4.930473 3.316067 3.464345 5.098641 12.192530 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681405 5.786433 4.822586 1.342798 8.896293 23 C 8.425438 7.919164 6.780232 2.307138 7.766790 24 C 8.821520 7.957398 6.966793 1.337074 6.853488 25 C 10.242471 9.258895 8.327397 2.434611 5.384532 26 C 11.234410 10.409264 9.393176 3.711243 4.830690 27 C 12.554665 11.630491 10.662982 4.853915 3.507131 28 C 12.962592 11.822417 10.977277 5.054604 2.592736 29 C 12.121268 10.830007 10.087924 4.215167 3.508693 30 C 10.751378 9.512082 8.739260 2.830719 4.830510 31 C 14.366519 13.171631 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008895 34 H 3.911430 4.066824 3.542035 5.856374 13.249543 35 H 6.165955 5.274200 5.823966 7.946896 14.635941 36 H 6.195396 4.693338 4.159588 2.551415 9.719247 37 H 9.158191 8.824521 7.630721 3.342841 7.697700 38 H 11.077411 10.458787 9.351427 4.067986 5.631121 39 H 13.352144 12.528392 11.510759 5.817614 3.488068 40 H 12.624315 11.187275 10.554496 4.857403 3.489997 41 H 10.159984 8.781024 8.117455 2.472153 5.650419 42 H 4.212722 2.498674 2.051536 4.723191 11.907703 43 H 4.005157 3.239837 2.080967 4.567050 11.816147 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535644 1.560331 0.000000 16 C 4.013401 3.662136 3.533747 2.555560 1.397069 17 C 4.390360 4.605457 4.663528 3.827147 2.396802 18 C 4.761292 5.380929 5.049127 4.357651 2.798354 19 C 4.685432 5.302039 4.399898 3.860807 2.428433 20 C 4.268212 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543166 2.560520 3.652886 23 C 8.771003 7.151557 5.577881 4.719283 5.889278 24 C 8.956591 7.576192 5.636778 4.780756 5.808347 25 C 10.314485 9.001569 6.956367 6.149893 7.087221 26 C 11.416212 9.959087 8.046268 7.277189 8.302053 27 C 12.680929 11.285181 9.287797 8.539537 9.501144 28 C 12.946208 11.732359 9.571075 8.826948 9.647827 29 C 11.993242 10.939727 8.682170 7.931214 8.631928 30 C 10.652040 9.568868 7.343496 6.557384 7.297403 31 C 14.317816 13.140990 10.944352 10.222023 11.003208 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989249 34 H 4.211270 3.435699 3.764957 2.778478 2.177673 35 H 5.501777 6.310978 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685069 37 H 9.609928 7.879396 6.488264 5.668369 6.855451 38 H 11.385417 9.783710 8.064691 7.316876 8.440902 39 H 13.546616 12.065759 10.154107 9.425172 10.437442 40 H 12.389361 11.489867 9.157662 8.432474 9.002090 41 H 9.953172 9.035352 6.739089 5.952749 6.552768 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728660 5.031389 4.311672 3.016705 22 C 4.563094 5.758727 6.182646 5.561408 4.329620 23 C 6.532120 7.764562 8.366104 7.890797 6.708425 24 C 6.644728 7.773834 8.148447 7.503651 6.356750 25 C 7.959624 9.009274 9.268816 8.556538 7.478121 26 C 9.097700 10.192476 10.543568 9.889101 8.792460 27 C 10.328862 11.366425 11.630142 10.927926 9.882717 28 C 10.554121 11.488322 11.586564 10.796949 9.836522 29 C 9.598417 10.460150 10.445960 9.596489 8.687406 30 C 8.264242 9.176975 9.228518 8.403122 7.431696 31 C 11.917751 12.808258 12.847293 12.034528 11.122829 32 H 4.659011 4.741060 4.937795 4.947396 4.799854 33 H 4.002624 5.102695 6.035866 6.007393 5.072398 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396827 8.638370 9.317943 8.909778 7.740025 38 H 9.147332 10.311528 10.795889 10.225018 9.083897 39 H 11.220869 12.287408 12.609999 11.943579 10.882179 40 H 10.006668 10.767890 10.616744 9.708836 8.895188 41 H 7.577933 8.413622 8.353649 7.467088 6.545475 42 H 4.047156 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013804 4.724603 3.018605 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968525 3.755195 2.422232 30 C 5.104694 4.165414 3.793183 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258542 6.615674 7.218701 8.667057 34 H 3.902509 4.656014 6.332084 6.671598 8.048875 35 H 6.077657 7.197448 9.342250 9.095473 10.163673 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192676 4.836609 2.714705 2.745028 2.168141 39 H 8.148340 6.872892 5.059976 4.653389 3.406665 40 H 6.957386 6.195746 5.915166 4.625267 3.407902 41 H 4.479248 3.779459 4.067036 2.667048 2.150892 42 H 2.683730 3.844826 6.018357 5.834053 7.026514 43 H 2.807704 3.485156 5.165452 5.367755 6.687009 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408565 13.654668 13.866743 12.866711 11.541208 33 H 9.511124 10.867272 11.431671 10.748720 9.377167 34 H 9.074213 10.359418 10.722535 9.878783 8.525084 35 H 11.442636 12.489493 12.391759 11.227112 10.057538 36 H 6.242349 7.315904 7.307089 6.222034 4.923226 37 H 2.882107 4.213782 5.257475 5.297866 4.309589 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195423 9.350639 9.489288 8.506253 7.223146 43 H 7.652314 8.913442 9.310313 8.542260 7.219757 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852151 4.165194 0.000000 34 H 12.112685 4.939346 3.522757 0.000000 35 H 13.614120 5.502499 6.990155 4.269308 0.000000 36 H 8.624417 6.675389 5.406657 4.531693 5.891597 37 H 6.588725 10.657344 7.237534 7.089499 10.281853 38 H 4.579076 12.411729 9.230577 8.997891 11.724211 39 H 2.671528 14.541416 11.582229 11.184843 13.475249 40 H 2.673431 13.209121 11.385912 10.386337 11.338243 41 H 4.595686 10.793450 8.954224 7.951963 9.161623 42 H 10.813015 4.593840 3.831037 4.508140 6.114881 43 H 10.687081 5.155831 2.775994 4.419579 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592405 2.217713 0.000000 39 H 8.315410 4.660124 2.455900 0.000000 40 H 6.552555 6.323059 4.965310 4.308327 0.000000 41 H 4.121709 4.793250 4.305498 4.963714 2.482560 42 H 2.687707 6.989969 8.340555 10.266211 8.872797 43 H 3.385898 5.986701 7.573379 9.713226 9.105321 41 42 43 41 H 0.000000 42 H 6.523209 0.000000 43 H 6.749136 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400439 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652631678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1204974225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2347 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2975 2943. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000407 -0.000000107 -0.000000263 2 9 -0.000000092 0.000001159 -0.000000008 3 9 0.000000406 0.000000120 0.000000319 4 8 -0.000000346 0.000000147 -0.000000239 5 1 -0.000000329 0.000000342 -0.000000247 6 7 -0.000000304 0.000000218 -0.000000220 7 7 0.000000062 0.000000103 0.000000075 8 7 -0.000000103 -0.000000005 -0.000000084 9 7 0.000000046 -0.000000252 0.000000030 10 7 0.000000369 -0.000000828 0.000000239 11 6 -0.000000058 0.000000241 -0.000000041 12 6 -0.000000328 0.000000105 -0.000000221 13 6 -0.000000011 -0.000000119 -0.000000044 14 6 -0.000000078 0.000000074 0.000000010 15 6 0.000000096 0.000000409 0.000000112 16 6 -0.000000086 0.000000643 -0.000000036 17 6 0.000000006 0.000000844 0.000000053 18 6 0.000000236 0.000000834 0.000000214 19 6 0.000000470 0.000000910 0.000000401 20 6 0.000000377 0.000000345 0.000000303 21 6 0.000000016 -0.000000007 0.000000091 22 6 -0.000000067 -0.000000070 -0.000000105 23 6 -0.000000341 -0.000000245 -0.000000318 24 6 -0.000000107 -0.000000260 -0.000000114 25 6 -0.000000002 -0.000000416 -0.000000053 26 6 -0.000000151 -0.000000537 -0.000000151 27 6 -0.000000063 -0.000000644 -0.000000075 28 6 0.000000188 -0.000000622 0.000000107 29 6 0.000000344 -0.000000502 0.000000224 30 6 0.000000239 -0.000000385 0.000000170 31 6 0.000000298 -0.000000745 0.000000163 32 1 0.000000018 0.000000335 0.000000033 33 1 -0.000000483 0.000000043 -0.000000366 34 1 -0.000000268 0.000000663 -0.000000162 35 1 0.000000368 0.000001145 0.000000328 36 1 0.000000236 -0.000000043 0.000000164 37 1 -0.000000497 -0.000000306 -0.000000406 38 1 -0.000000357 -0.000000563 -0.000000290 39 1 -0.000000180 -0.000000754 -0.000000177 40 1 0.000000538 -0.000000479 0.000000369 41 1 0.000000361 -0.000000286 0.000000254 42 1 0.000000148 -0.000000203 0.000000098 43 1 -0.000000159 -0.000000303 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001159 RMS 0.000000353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000022 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 39 Trust test= 0.00D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00288 0.00546 0.00687 0.01120 Eigenvalues --- 0.01296 0.01454 0.01564 0.01582 0.01796 Eigenvalues --- 0.01824 0.01850 0.01873 0.02016 0.02062 Eigenvalues --- 0.02092 0.02106 0.02124 0.02129 0.02165 Eigenvalues --- 0.02168 0.02182 0.02196 0.02201 0.02249 Eigenvalues --- 0.02278 0.02366 0.02436 0.02453 0.02475 Eigenvalues --- 0.02562 0.04010 0.04629 0.05376 0.05511 Eigenvalues --- 0.05701 0.06535 0.06592 0.07294 0.07348 Eigenvalues --- 0.07888 0.08444 0.09186 0.11802 0.12802 Eigenvalues --- 0.15204 0.15593 0.15853 0.15907 0.15967 Eigenvalues --- 0.15999 0.16003 0.16006 0.16024 0.16097 Eigenvalues --- 0.16131 0.16576 0.18921 0.21241 0.22020 Eigenvalues --- 0.22931 0.23082 0.23411 0.23695 0.23899 Eigenvalues --- 0.24048 0.24523 0.24716 0.24817 0.24960 Eigenvalues --- 0.25076 0.25478 0.25878 0.26024 0.26371 Eigenvalues --- 0.27042 0.29578 0.32611 0.34001 0.34399 Eigenvalues --- 0.34531 0.34913 0.35014 0.35271 0.35294 Eigenvalues --- 0.35312 0.35387 0.35422 0.35580 0.35761 Eigenvalues --- 0.35903 0.36132 0.36434 0.37155 0.40192 Eigenvalues --- 0.40982 0.41328 0.41476 0.41769 0.42354 Eigenvalues --- 0.43661 0.43888 0.44706 0.44958 0.45437 Eigenvalues --- 0.45888 0.46494 0.46600 0.46961 0.48468 Eigenvalues --- 0.48697 0.51431 0.52210 0.52436 0.53019 Eigenvalues --- 0.53627 0.54181 0.55251 0.56414 0.57334 Eigenvalues --- 0.60028 0.67241 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.00642333D-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= 3.24383767D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 -0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 0.00000 0.00000 0.00000 2.55203 R4 2.59996 -0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 -0.00000 0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 -0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 -0.00000 0.00000 -0.00000 -0.00000 2.52670 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 0.00000 0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 0.00000 0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R28 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 0.00000 0.00000 0.00000 0.00000 2.58848 R31 2.60982 -0.00000 0.00000 -0.00000 -0.00000 2.60982 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 -0.00000 0.00000 0.00000 0.00000 2.77641 R36 2.64940 -0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R40 2.64900 -0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A3 1.78723 -0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 0.00000 0.00000 0.00000 0.00000 1.95548 A9 2.01094 -0.00000 0.00000 0.00000 0.00000 2.01094 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 -0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A16 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A17 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A18 1.92903 -0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A20 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 0.00000 0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 -0.00000 0.00000 0.00000 0.00000 1.95601 A23 1.95951 0.00000 0.00000 0.00000 0.00000 1.95951 A24 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A25 1.93891 -0.00000 0.00000 0.00000 0.00000 1.93891 A26 1.87548 0.00000 0.00000 -0.00000 -0.00000 1.87548 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A29 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A30 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A31 2.13393 -0.00000 0.00000 0.00000 0.00000 2.13393 A32 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A33 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A35 2.12653 -0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A37 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 A38 2.14293 -0.00000 0.00000 0.00000 0.00000 2.14293 A39 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A40 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 A41 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A42 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A43 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22108 A44 2.04748 0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01459 0.00000 0.00000 0.00000 0.00000 2.01459 A46 1.96830 0.00000 0.00000 -0.00000 -0.00000 1.96830 A47 2.19501 0.00000 0.00000 0.00000 0.00000 2.19501 A48 2.11841 -0.00000 0.00000 0.00000 0.00000 2.11841 A49 1.95196 0.00000 0.00000 0.00000 0.00000 1.95196 A50 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99812 -0.00000 0.00000 -0.00000 -0.00000 1.99812 A53 2.09926 0.00000 0.00000 -0.00000 -0.00000 2.09926 A54 2.18575 -0.00000 0.00000 0.00000 0.00000 2.18575 A55 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A56 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A57 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A58 2.10369 0.00000 0.00000 0.00000 0.00000 2.10370 A59 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A60 2.07085 -0.00000 0.00000 -0.00000 -0.00000 2.07084 A61 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A66 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A67 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A68 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A70 2.10483 0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D2 3.07565 0.00000 0.00000 0.00000 0.00000 3.07565 D3 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00144 D4 3.13051 -0.00000 0.00000 0.00001 0.00001 3.13052 D5 -2.88256 0.00000 0.00000 0.00001 0.00001 -2.88255 D6 -0.81797 -0.00000 0.00000 0.00001 0.00001 -0.81796 D7 1.29486 -0.00000 0.00000 0.00001 0.00001 1.29486 D8 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D9 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D10 -0.01074 -0.00000 0.00000 0.00000 0.00000 -0.01074 D11 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D12 -0.01169 -0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03066 -0.00000 0.00000 -0.00000 -0.00000 -3.03066 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D16 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D17 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D18 3.02142 -0.00000 0.00000 0.00000 0.00000 3.02142 D19 -0.11987 -0.00000 0.00000 0.00000 0.00000 -0.11987 D20 1.75473 -0.00000 0.00000 -0.00000 -0.00000 1.75473 D21 -0.35516 0.00000 0.00000 -0.00000 -0.00000 -0.35516 D22 -2.44390 -0.00000 0.00000 -0.00000 -0.00000 -2.44390 D23 -1.23868 -0.00000 0.00000 -0.00000 -0.00000 -1.23868 D24 2.93462 0.00000 0.00000 -0.00000 -0.00000 2.93462 D25 0.84587 -0.00000 0.00000 -0.00000 -0.00000 0.84587 D26 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01279 D27 -3.07385 -0.00000 0.00000 -0.00000 -0.00000 -3.07385 D28 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D29 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D30 1.20709 -0.00000 0.00000 -0.00000 -0.00000 1.20709 D31 -0.89098 0.00000 0.00000 -0.00000 -0.00000 -0.89098 D32 -2.95672 0.00000 0.00000 -0.00000 -0.00000 -2.95672 D33 -2.99500 -0.00000 0.00000 -0.00000 -0.00000 -2.99500 D34 1.19012 0.00000 0.00000 -0.00000 -0.00000 1.19012 D35 -0.87562 0.00000 0.00000 -0.00000 -0.00000 -0.87562 D36 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89369 D37 -2.99176 0.00000 0.00000 -0.00000 -0.00000 -2.99176 D38 1.22569 0.00000 0.00000 0.00000 0.00000 1.22569 D39 -0.08497 0.00000 0.00000 0.00000 0.00000 -0.08497 D40 -3.12093 -0.00000 0.00000 0.00000 0.00000 -3.12093 D41 1.93261 0.00000 0.00000 0.00000 0.00000 1.93261 D42 -1.10336 -0.00000 0.00000 0.00000 0.00000 -1.10335 D43 -2.24560 -0.00000 0.00000 0.00000 0.00000 -2.24560 D44 1.00162 -0.00000 0.00000 0.00000 0.00000 1.00163 D45 0.14456 -0.00000 0.00000 -0.00001 -0.00001 0.14455 D46 -3.00573 -0.00000 0.00000 -0.00001 -0.00001 -3.00573 D47 -1.89589 -0.00000 0.00000 -0.00001 -0.00001 -1.89591 D48 1.23700 -0.00000 0.00000 -0.00001 -0.00001 1.23699 D49 2.30306 -0.00000 0.00000 -0.00001 -0.00001 2.30305 D50 -0.84723 -0.00000 0.00000 -0.00001 -0.00001 -0.84723 D51 -3.06587 -0.00000 0.00000 0.00000 0.00000 -3.06587 D52 0.01332 -0.00000 0.00000 -0.00000 -0.00000 0.01332 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05303 0.00000 0.00000 -0.00000 -0.00000 3.05303 D55 0.01775 -0.00000 0.00000 -0.00000 -0.00000 0.01775 D56 3.10878 0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 -0.00000 0.00000 -0.00000 -0.00000 -3.01934 D58 0.07169 0.00000 0.00000 -0.00000 -0.00000 0.07169 D59 3.13627 -0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 0.00000 0.00000 0.00000 0.00000 -0.04828 D61 0.05496 -0.00000 0.00000 0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 -0.00000 0.00000 -0.00000 -0.00000 0.07897 D65 0.08004 -0.00000 0.00000 -0.00000 -0.00000 0.08004 D66 -3.01905 -0.00000 0.00000 -0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 -0.00000 -0.00000 -0.03511 D68 3.06190 0.00000 0.00000 0.00000 0.00000 3.06190 D69 3.04943 0.00000 0.00000 0.00000 0.00000 3.04943 D70 -0.04044 -0.00000 0.00000 0.00000 0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 0.00000 0.00000 0.06241 D72 3.14156 -0.00000 0.00000 0.00001 0.00001 3.14157 D73 -3.07062 -0.00000 0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00559 D76 3.13506 0.00000 0.00000 0.00001 0.00001 3.13507 D77 -3.12234 -0.00000 0.00000 -0.00001 -0.00001 -3.12235 D78 0.00713 -0.00000 0.00000 -0.00001 -0.00001 0.00712 D79 -3.01308 -0.00000 0.00000 -0.00012 -0.00012 -3.01320 D80 0.12588 -0.00000 0.00000 -0.00011 -0.00011 0.12577 D81 0.14129 -0.00000 0.00000 -0.00012 -0.00012 0.14117 D82 -3.00293 -0.00000 0.00000 -0.00012 -0.00012 -3.00305 D83 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 0.00000 -0.00001 -0.00001 0.01132 D85 0.00356 0.00000 0.00000 -0.00000 -0.00000 0.00356 D86 -3.12763 -0.00000 0.00000 -0.00001 -0.00001 -3.12764 D87 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 D88 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.12997 0.00000 0.00000 0.00001 0.00001 3.12998 D94 -0.00809 0.00000 0.00000 0.00001 0.00001 -0.00809 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00095 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 0.00000 0.00000 0.00000 0.00000 3.13713 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.000983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180991 5.337366 7.760752 2 9 0 -0.066056 7.397984 1.235362 3 9 0 2.942105 10.139567 4.857006 4 8 0 2.666571 5.910047 5.075321 5 1 0 1.718477 5.731025 5.009368 6 7 0 4.865256 6.191066 1.580665 7 7 0 4.824027 8.209624 2.602567 8 7 0 4.673340 7.214997 3.505128 9 7 0 1.850565 7.717910 8.777709 10 7 0 -0.032895 9.146879 15.999018 11 6 0 4.938479 7.543827 1.468207 12 6 0 4.689387 6.023514 2.878713 13 6 0 4.376285 7.505393 4.882707 14 6 0 2.866146 7.303588 5.167761 15 6 0 2.033753 8.086828 4.105550 16 6 0 1.298551 7.379775 3.150900 17 6 0 0.637106 8.089789 2.157724 18 6 0 0.641411 9.487178 2.122828 19 6 0 1.402824 10.180558 3.049372 20 6 0 2.095869 9.476657 3.998301 21 6 0 2.500631 7.834318 6.496181 22 6 0 2.165117 7.109388 7.622778 23 6 0 1.772528 5.494020 9.386895 24 6 0 1.638501 6.841581 9.765051 25 6 0 1.282362 7.313065 11.110213 26 6 0 1.202965 6.432946 12.198652 27 6 0 0.863784 6.900449 13.459434 28 6 0 0.600376 8.264756 13.644639 29 6 0 0.679624 9.154815 12.563442 30 6 0 1.019135 8.676822 11.307952 31 6 0 0.251184 8.751060 14.943062 32 1 0 5.088365 8.053142 0.525958 33 1 0 4.570809 5.088840 3.405868 34 1 0 1.273487 6.296772 3.125777 35 1 0 0.008708 9.985214 1.387182 36 1 0 2.498167 8.912175 6.618063 37 1 0 1.633505 4.615550 10.003611 38 1 0 1.414286 5.376027 12.075263 39 1 0 0.804887 6.217772 14.300466 40 1 0 0.474366 10.209584 12.713683 41 1 0 1.083030 9.354815 10.463795 42 1 0 4.666246 8.535918 5.074815 43 1 0 4.940744 6.833404 5.533256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202505 0.000000 3 F 5.663229 5.448084 0.000000 4 O 2.788420 4.942317 4.244105 0.000000 5 H 2.817623 4.495157 4.577742 0.967099 0.000000 6 N 6.791728 5.088588 5.479379 4.138335 4.676523 7 N 6.468568 5.142074 3.514087 4.007142 4.645490 8 N 5.277085 5.258060 3.657576 2.862782 3.632647 9 N 2.609668 7.788631 4.735799 4.200227 4.262106 10 N 9.342522 14.866919 11.574994 11.708602 11.640781 11 C 7.215838 5.012071 4.712466 4.565312 5.118054 12 C 5.531469 5.215747 4.889636 2.988269 3.667635 13 C 4.219336 5.748831 2.999401 2.346348 3.198182 14 C 3.325517 4.906168 2.853965 1.410791 1.953250 15 C 4.576212 3.622387 2.367177 2.465622 2.542851 16 C 5.118678 2.351972 3.637104 2.781182 2.519646 17 C 6.430655 1.350476 4.098870 4.169217 3.855516 18 C 7.167805 2.377569 3.632429 5.061063 4.858073 19 C 6.801408 3.631936 2.374575 4.892728 4.872327 20 C 5.594373 4.077822 1.375842 3.769135 3.898005 21 C 2.817104 5.869794 2.862860 2.397748 2.691880 22 C 1.777456 6.772038 4.175546 2.859967 2.988191 23 C 1.683961 8.570470 6.593096 4.422902 4.384272 24 C 2.564015 8.716116 6.055163 4.890628 4.884286 25 C 3.991216 9.966851 7.060202 6.348575 6.317701 26 C 4.674589 11.078603 8.406153 7.290912 7.241840 27 C 6.054192 12.269477 9.424068 8.632744 8.573311 28 C 6.759296 12.457350 9.285531 9.123980 9.068508 29 C 6.316079 11.487728 8.091830 8.399311 8.358564 30 C 5.008443 10.211275 6.888551 7.015324 6.988488 31 C 8.183095 13.777971 10.530790 10.548827 10.485792 32 H 8.256543 5.244096 5.264749 5.581635 6.070366 33 H 4.973732 5.616384 5.501666 2.662251 3.334578 34 H 4.819441 2.565290 4.533047 2.427130 2.016433 35 H 8.181912 2.592759 4.546242 6.105210 5.843087 36 H 3.766376 6.151544 2.192007 3.379524 3.649045 37 H 2.418921 9.354819 7.662554 5.199133 5.118004 38 H 4.382276 11.125789 8.782299 7.131099 7.081344 39 H 6.740671 13.147182 10.446392 9.416149 9.348587 40 H 7.154202 11.830005 8.235412 9.035284 8.997876 41 H 4.965063 9.503344 5.958865 6.588602 6.579241 42 H 4.860194 6.199273 2.364698 3.300591 4.069527 43 H 3.849169 6.622590 3.922064 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950916 6.871363 6.001756 0.000000 10 N 15.511855 14.280513 13.489926 7.598466 0.000000 11 C 1.359401 1.320287 2.080258 7.936896 15.441140 12 C 1.320581 2.207592 1.346211 6.762251 14.289778 13 C 3.587483 2.428055 1.438852 4.647092 12.070945 14 C 4.254575 3.351778 2.457264 3.772902 11.363023 15 C 4.241034 3.171697 2.843943 4.690279 12.118140 16 C 4.074316 3.663099 3.397326 5.663924 13.037237 17 C 4.670696 4.212190 4.344185 6.740546 13.897761 18 C 5.385087 4.399610 4.830115 6.991409 13.896732 19 C 5.482844 3.973518 4.438304 6.251316 13.069932 20 C 4.930474 3.316065 3.464344 5.098637 12.192523 21 C 5.696844 4.549643 3.748415 2.375185 9.921970 22 C 6.681407 5.786435 4.822590 1.342798 8.896293 23 C 8.425443 7.919170 6.780240 2.307138 7.766795 24 C 8.821524 7.957404 6.966801 1.337074 6.853490 25 C 10.242475 9.258900 8.327404 2.434611 5.384533 26 C 11.234435 10.409299 9.393213 3.711249 4.830690 27 C 12.554687 11.630521 10.663013 4.853919 3.507132 28 C 12.962595 11.822420 10.977281 5.054604 2.592735 29 C 12.121251 10.829981 10.087899 4.215161 3.508693 30 C 10.751361 9.512056 8.739234 2.830710 4.830510 31 C 14.366520 13.171631 12.358855 6.452674 1.162935 32 H 2.151630 2.099206 3.122530 8.870576 16.335212 33 H 2.152434 3.232446 2.130941 6.570267 14.008897 34 H 3.911439 4.066828 3.542040 5.856362 13.249531 35 H 6.165960 5.274199 5.823967 7.946885 14.635924 36 H 6.195396 4.693337 4.159586 2.551416 9.719243 37 H 9.158193 8.824525 7.630727 3.342841 7.697710 38 H 11.077459 10.458851 9.351495 4.068000 5.631120 39 H 13.352178 12.528440 11.510808 5.817620 3.488069 40 H 12.624283 11.187227 10.554450 4.857393 3.489997 41 H 10.159948 8.780969 8.117400 2.472136 5.650418 42 H 4.212722 2.498674 2.051536 4.723200 11.907704 43 H 4.005157 3.239837 2.080967 4.567059 11.816151 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194141 1.550000 0.000000 15 C 3.960790 3.579775 2.535645 1.560332 0.000000 16 C 4.013407 3.662144 3.533749 2.555560 1.397069 17 C 4.390366 4.605464 4.663529 3.827147 2.396801 18 C 4.761295 5.380933 5.049128 4.357652 2.798354 19 C 4.685433 5.302041 4.399897 3.860808 2.428434 20 C 4.268212 4.461391 3.141393 2.585187 1.395344 21 C 5.595355 4.599537 2.495910 1.476474 2.448847 22 C 6.764541 5.482446 3.543172 2.560520 3.652880 23 C 8.771007 7.151564 5.577892 4.719283 5.889270 24 C 8.956596 7.576198 5.636788 4.780756 5.808339 25 C 10.314490 9.001575 6.956377 6.149894 7.087213 26 C 11.416241 9.959118 8.046313 7.277198 8.302038 27 C 12.680954 11.285207 9.287834 8.539544 9.501129 28 C 12.946210 11.732362 9.571080 8.826948 9.647820 29 C 11.993221 10.939709 8.682142 7.931205 8.631929 30 C 10.652019 9.568849 7.343465 6.557375 7.297406 31 C 14.317816 13.140992 10.944354 10.222021 11.003201 32 H 1.081528 3.132736 4.448410 5.200618 4.705876 33 H 3.149075 1.079615 2.838771 3.303824 3.989253 34 H 4.211277 3.435708 3.764960 2.778478 2.177673 35 H 5.501779 6.310982 6.119145 5.445076 3.885126 36 H 5.860760 5.208507 2.918531 2.196892 2.685070 37 H 9.609931 7.879400 6.488273 5.668368 6.855442 38 H 11.385470 9.783765 8.064769 7.316896 8.440883 39 H 13.546655 12.065800 10.154164 9.425184 10.437423 40 H 12.389322 11.489831 9.157609 8.432459 9.002096 41 H 9.953128 9.035311 6.739023 5.952731 6.552781 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158383 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804562 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583644 4.728656 5.031387 4.311672 3.016705 22 C 4.563084 5.758716 6.182638 5.561404 4.329617 23 C 6.532103 7.764542 8.366087 7.890787 6.708420 24 C 6.644713 7.773817 8.148432 7.503642 6.356745 25 C 7.959609 9.009257 9.268801 8.556529 7.478116 26 C 9.097661 10.192426 10.543524 9.889078 8.792452 27 C 10.328826 11.366378 11.630101 10.927903 9.882708 28 C 10.554108 11.488305 11.586549 10.796939 9.836515 29 C 9.598427 10.460165 10.445973 9.596494 8.687403 30 C 8.264255 9.176994 9.228535 8.403130 7.431695 31 C 11.917739 12.808243 12.847278 12.034517 11.122821 32 H 4.659016 4.741066 4.937798 4.947396 4.799853 33 H 4.002632 5.102703 6.035871 6.007396 5.072400 34 H 1.083584 2.134717 3.403545 3.886690 3.398423 35 H 3.400399 2.140387 1.090655 2.178209 3.381244 36 H 3.975997 4.902498 4.897480 3.942605 2.709915 37 H 7.396809 8.638350 9.317926 8.909768 7.740018 38 H 9.147276 10.311454 10.795826 10.224987 9.083889 39 H 11.220819 12.287342 12.609941 11.943547 10.882168 40 H 10.006694 10.767929 10.616779 9.708851 8.895187 41 H 7.577972 8.413676 8.353698 7.467113 6.545479 42 H 4.047158 4.994238 5.081183 4.178180 2.941209 43 H 4.386310 5.611953 6.095720 5.467175 4.175666 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423974 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553235 1.469215 0.000000 26 C 6.013814 4.724609 3.018602 2.505811 1.402003 27 C 7.213756 5.983617 4.403343 3.775198 2.421632 28 C 7.409230 6.328198 5.213377 4.260790 2.791798 29 C 6.470815 5.549831 4.968532 3.755195 2.422233 30 C 5.104683 4.165409 3.793190 2.476342 1.402934 31 C 8.789211 7.742402 6.617687 5.690568 4.221599 32 H 6.510592 7.733104 9.801025 9.936311 11.272081 33 H 4.623129 5.258545 6.615681 7.218707 8.667063 34 H 3.902505 4.656003 6.332065 6.671581 8.048859 35 H 6.077656 7.197439 9.342232 9.095456 10.163656 36 H 1.084729 2.090553 4.458336 3.863924 4.920848 37 H 4.838847 3.488582 1.082301 2.238783 2.936742 38 H 6.192697 4.836622 2.714697 2.745033 2.168142 39 H 8.148352 6.872898 5.059973 4.653391 3.406665 40 H 6.957369 6.195738 5.915174 4.625267 3.407903 41 H 4.479226 3.779448 4.067046 2.667047 2.150892 42 H 2.683731 3.844834 6.018371 5.834066 7.026526 43 H 2.807705 3.485165 5.165470 5.367770 6.687023 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401792 0.000000 29 C 2.795627 2.432875 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408592 13.654691 13.866745 12.866690 11.541187 33 H 9.511153 10.867297 11.431676 10.748704 9.377150 34 H 9.074170 10.359379 10.722522 9.878796 8.525099 35 H 11.442584 12.489443 12.391742 11.227131 10.057561 36 H 6.242363 7.315914 7.307087 6.222018 4.923209 37 H 2.882099 4.213780 5.257484 5.297881 4.309604 38 H 1.084877 2.131394 3.386760 3.880372 3.411768 39 H 2.149974 1.084828 2.159184 3.414551 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400211 3.878897 3.396903 2.147384 1.084601 42 H 8.195478 9.350685 9.489294 8.506217 7.223107 43 H 7.652376 8.913495 9.310321 8.542225 7.219717 31 32 33 34 35 31 C 0.000000 32 H 15.222953 0.000000 33 H 12.852154 4.165194 0.000000 34 H 12.112673 4.939352 3.522767 0.000000 35 H 13.614103 5.502502 6.990160 4.269307 0.000000 36 H 8.624413 6.675388 5.406656 4.531692 5.891599 37 H 6.588735 10.657345 7.237539 7.089479 10.281833 38 H 4.579075 12.411779 9.230630 8.997827 11.724134 39 H 2.671528 14.541453 11.582268 11.184789 13.475178 40 H 2.673431 13.209083 11.385881 10.386368 11.338289 41 H 4.595686 10.793408 8.954188 7.952006 9.161684 42 H 10.813018 4.593839 3.831037 4.508142 6.114880 43 H 10.687087 5.155831 2.775993 4.419582 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538100 0.000000 38 H 6.592433 2.217685 0.000000 39 H 8.315426 4.660117 2.455897 0.000000 40 H 6.552528 6.323077 4.965310 4.308327 0.000000 41 H 4.121674 4.793269 4.305499 4.963714 2.482559 42 H 2.687703 6.989981 8.340649 10.266281 8.872729 43 H 3.385894 5.986717 7.573487 9.713305 9.105254 41 42 43 41 H 0.000000 42 H 6.523123 0.000000 43 H 6.749050 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400432 0.0577834 0.0549565 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1653511649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205854655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000106 -0.000060 0.000032 Rot= 1.000000 0.000001 -0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1701 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1206 814. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000350 -0.000000083 -0.000000290 2 9 -0.000000044 0.000001205 0.000000044 3 9 0.000000394 -0.000000030 0.000000163 4 8 -0.000000181 0.000000149 -0.000000175 5 1 -0.000000486 0.000000346 -0.000000241 6 7 -0.000000240 0.000000274 -0.000000430 7 7 0.000000174 -0.000000005 0.000000060 8 7 -0.000000065 -0.000000047 -0.000000169 9 7 0.000000129 -0.000000190 -0.000000169 10 7 0.000000437 -0.000000862 0.000000146 11 6 -0.000000163 0.000000304 -0.000000073 12 6 -0.000000330 0.000000188 0.000000032 13 6 -0.000000168 -0.000000207 0.000000077 14 6 -0.000000225 0.000000369 -0.000000090 15 6 0.000000075 0.000000058 0.000000062 16 6 0.000000008 0.000000777 0.000000013 17 6 0.000000012 0.000001193 0.000000016 18 6 0.000000437 0.000000758 0.000000332 19 6 0.000000241 0.000000417 0.000000173 20 6 0.000000370 0.000000736 0.000000534 21 6 0.000000084 -0.000000200 -0.000000124 22 6 -0.000000135 0.000000030 0.000000062 23 6 -0.000000374 -0.000000363 -0.000000391 24 6 -0.000000152 -0.000000271 0.000000085 25 6 0.000000003 -0.000000306 -0.000000039 26 6 -0.000000178 -0.000000602 -0.000000128 27 6 -0.000000064 -0.000000518 -0.000000040 28 6 0.000000270 -0.000000705 -0.000000014 29 6 0.000000296 -0.000000520 0.000000334 30 6 0.000000254 -0.000000437 0.000000075 31 6 0.000000146 -0.000000677 0.000000335 32 1 0.000000027 0.000000319 -0.000000013 33 1 -0.000000488 0.000000018 -0.000000355 34 1 -0.000000305 0.000000668 -0.000000194 35 1 0.000000348 0.000001145 0.000000388 36 1 0.000000233 0.000000019 0.000000196 37 1 -0.000000523 -0.000000399 -0.000000322 38 1 -0.000000285 -0.000000572 -0.000000312 39 1 -0.000000146 -0.000000758 -0.000000154 40 1 0.000000529 -0.000000477 0.000000372 41 1 0.000000343 -0.000000272 0.000000233 42 1 0.000000170 -0.000000163 0.000000121 43 1 -0.000000080 -0.000000311 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000061 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 40 DE= 2.68D-11 DEPred=-1.00D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00280 0.00547 0.00689 0.01121 Eigenvalues --- 0.01297 0.01448 0.01564 0.01568 0.01795 Eigenvalues --- 0.01819 0.01835 0.01885 0.02015 0.02062 Eigenvalues --- 0.02092 0.02101 0.02125 0.02129 0.02165 Eigenvalues --- 0.02167 0.02181 0.02196 0.02201 0.02234 Eigenvalues --- 0.02276 0.02364 0.02437 0.02455 0.02476 Eigenvalues --- 0.02564 0.04027 0.04622 0.05377 0.05500 Eigenvalues --- 0.05704 0.06535 0.06609 0.07289 0.07344 Eigenvalues --- 0.07878 0.08444 0.09172 0.11787 0.12786 Eigenvalues --- 0.15156 0.15569 0.15852 0.15899 0.15968 Eigenvalues --- 0.15999 0.16003 0.16006 0.16023 0.16093 Eigenvalues --- 0.16133 0.16555 0.18812 0.21222 0.22019 Eigenvalues --- 0.22895 0.23060 0.23401 0.23691 0.23914 Eigenvalues --- 0.24052 0.24516 0.24716 0.24812 0.24962 Eigenvalues --- 0.25069 0.25493 0.25877 0.26014 0.26376 Eigenvalues --- 0.27013 0.29578 0.32603 0.33945 0.34398 Eigenvalues --- 0.34532 0.34911 0.35010 0.35271 0.35294 Eigenvalues --- 0.35312 0.35387 0.35423 0.35580 0.35770 Eigenvalues --- 0.35880 0.36124 0.36417 0.37254 0.40217 Eigenvalues --- 0.40971 0.41318 0.41483 0.41780 0.42354 Eigenvalues --- 0.43668 0.43881 0.44722 0.44919 0.45435 Eigenvalues --- 0.45886 0.46504 0.46596 0.46955 0.48440 Eigenvalues --- 0.48700 0.51421 0.52210 0.52441 0.53031 Eigenvalues --- 0.53610 0.54160 0.55229 0.56417 0.57371 Eigenvalues --- 0.60031 0.67238 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.71585525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27703 0.72297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 -0.00000 0.00000 3.35891 R2 3.18223 0.00000 0.00000 -0.00000 0.00000 3.18223 R3 2.55203 -0.00000 -0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 -0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 -0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 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2.60982 R32 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R33 2.65699 0.00000 -0.00000 0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 0.00000 -0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 0.00000 -0.00000 0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 -0.00000 -0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 -0.00000 0.00000 -0.00000 1.91694 A6 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A7 2.24797 -0.00000 -0.00000 -0.00000 -0.00000 2.24797 A8 1.95548 0.00000 -0.00000 0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 -0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21983 -0.00000 -0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 -0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 -0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 -0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 -0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 -0.00000 0.00000 -0.00000 1.95601 A23 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-0.00000 -3.12093 D41 1.93261 0.00000 -0.00000 -0.00000 -0.00000 1.93261 D42 -1.10335 0.00000 -0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 -0.00000 -0.00000 -0.00000 -2.24560 D44 1.00163 -0.00000 -0.00000 -0.00000 -0.00000 1.00162 D45 0.14455 0.00000 0.00001 0.00000 0.00001 0.14456 D46 -3.00573 0.00000 0.00001 -0.00000 0.00001 -3.00573 D47 -1.89591 0.00000 0.00001 0.00000 0.00001 -1.89590 D48 1.23699 0.00000 0.00001 0.00000 0.00001 1.23700 D49 2.30305 0.00000 0.00001 0.00000 0.00001 2.30306 D50 -0.84723 0.00000 0.00001 0.00000 0.00001 -0.84723 D51 -3.06587 0.00000 -0.00000 -0.00000 -0.00000 -3.06587 D52 0.01332 0.00000 0.00000 -0.00000 0.00000 0.01332 D53 -0.02616 -0.00000 -0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 -0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 0.00000 0.00000 0.00000 0.00000 0.01775 D56 3.10878 0.00000 0.00000 0.00000 0.00000 3.10878 D57 -3.01934 0.00000 0.00000 0.00000 0.00000 -3.01934 D58 0.07169 -0.00000 0.00000 0.00000 0.00000 0.07169 D59 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 -0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 -0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 -0.00000 -0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 0.00000 0.00000 0.00000 0.07897 D65 0.08004 0.00000 0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 0.00000 0.00000 0.00000 -0.03511 D68 3.06190 -0.00000 -0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 -0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 -0.00000 -0.00000 0.06241 D72 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 -0.00000 0.00000 -3.07062 D74 0.00853 0.00000 -0.00000 -0.00000 -0.00000 0.00853 D75 0.00559 -0.00000 0.00000 0.00000 0.00000 0.00559 D76 3.13507 -0.00000 -0.00000 0.00000 -0.00000 3.13506 D77 -3.12235 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-0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D101 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 -0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.282101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180967 5.337365 7.760749 2 9 0 -0.066044 7.398028 1.235345 3 9 0 2.942132 10.139562 4.857013 4 8 0 2.666542 5.910046 5.075317 5 1 0 1.718445 5.731038 5.009365 6 7 0 4.865243 6.191047 1.580666 7 7 0 4.824040 8.209602 2.602576 8 7 0 4.673335 7.214973 3.505133 9 7 0 1.850564 7.717911 8.777709 10 7 0 -0.032895 9.146873 15.999021 11 6 0 4.938485 7.543807 1.468214 12 6 0 4.689367 6.023493 2.878714 13 6 0 4.376279 7.505369 4.882712 14 6 0 2.866136 7.303584 5.167760 15 6 0 2.033758 8.086837 4.105547 16 6 0 1.298554 7.379796 3.150890 17 6 0 0.637122 8.089822 2.157714 18 6 0 0.641442 9.487210 2.122823 19 6 0 1.402858 10.180578 3.049374 20 6 0 2.095891 9.476665 3.998303 21 6 0 2.500625 7.834315 6.496180 22 6 0 2.165107 7.109388 7.622777 23 6 0 1.772511 5.494021 9.386894 24 6 0 1.638497 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203061 6.432961 12.198671 27 6 0 0.863881 6.900463 13.459454 28 6 0 0.600378 8.264754 13.644640 29 6 0 0.679532 9.154799 12.563426 30 6 0 1.019044 8.676809 11.307936 31 6 0 0.251184 8.751056 14.943065 32 1 0 5.088382 8.053124 0.525967 33 1 0 4.570773 5.088818 3.405865 34 1 0 1.273476 6.296794 3.125764 35 1 0 0.008747 9.985257 1.387178 36 1 0 2.498171 8.912172 6.618064 37 1 0 1.633476 4.615552 10.003609 38 1 0 1.414462 5.376057 12.075295 39 1 0 0.805058 6.217798 14.300501 40 1 0 0.474201 10.209556 12.713654 41 1 0 1.082866 9.354791 10.463764 42 1 0 4.666254 8.535890 5.074824 43 1 0 4.940727 6.833370 5.533261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202519 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817626 4.495162 4.577741 0.967099 0.000000 6 N 6.791726 5.088579 5.479378 4.138337 4.676529 7 N 6.468564 5.142070 3.514088 4.007144 4.645496 8 N 5.277081 5.258057 3.657576 2.862784 3.632651 9 N 2.609669 7.788643 4.735797 4.200226 4.262105 10 N 9.342519 14.866933 11.574997 11.708600 11.640776 11 C 7.215836 5.012064 4.712465 4.565315 5.118060 12 C 5.531466 5.215740 4.889635 2.988270 3.667640 13 C 4.219329 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576217 3.622387 2.367177 2.465621 2.542852 16 C 5.118689 2.351972 3.637103 2.781183 2.519651 17 C 6.430667 1.350475 4.098869 4.169218 3.855520 18 C 7.167814 2.377569 3.632428 5.061063 4.858075 19 C 6.801413 3.631936 2.374575 4.892728 4.872327 20 C 5.594376 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691877 22 C 1.777457 6.772048 4.175545 2.859967 2.988190 23 C 1.683961 8.570489 6.593094 4.422902 4.384274 24 C 2.564014 8.716133 6.055160 4.890628 4.884286 25 C 3.991215 9.966868 7.060200 6.348574 6.317700 26 C 4.674589 11.078650 8.406140 7.290911 7.241853 27 C 6.054191 12.269522 9.424059 8.632743 8.573321 28 C 6.759293 12.457365 9.285532 9.123979 9.068505 29 C 6.316076 11.487713 8.091843 8.399310 8.358548 30 C 5.008441 10.211257 6.888564 7.015323 6.988470 31 C 8.183092 13.777986 10.530792 10.548826 10.485788 32 H 8.256542 5.244089 5.264749 5.581638 6.070372 33 H 4.973728 5.616376 5.501665 2.662252 3.334581 34 H 4.819453 2.565290 4.533047 2.427131 2.016440 35 H 8.181922 2.592759 4.546242 6.105211 5.843090 36 H 3.766376 6.151544 2.192006 3.379524 3.649041 37 H 2.418922 9.354838 7.662553 5.199135 5.118008 38 H 4.382275 11.125861 8.782275 7.131096 7.081369 39 H 6.740670 13.147245 10.446376 9.416148 9.348605 40 H 7.154199 11.829967 8.235435 9.035283 8.997852 41 H 4.965060 9.503295 5.958891 6.588600 6.579211 42 H 4.860185 6.199271 2.364699 3.300591 4.069527 43 H 3.849158 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511855 14.280513 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762248 14.289777 13 C 3.587483 2.428055 1.438852 4.647087 12.070944 14 C 4.254575 3.351779 2.457264 3.772902 11.363024 15 C 4.241032 3.171698 2.843942 4.690284 12.118146 16 C 4.074310 3.663097 3.397323 5.663932 13.037247 17 C 4.670689 4.212189 4.344182 6.740556 13.897772 18 C 5.385083 4.399611 4.830114 6.991416 13.896742 19 C 5.482843 3.973520 4.438305 6.251319 13.069939 20 C 4.930473 3.316067 3.464345 5.098639 12.192527 21 C 5.696843 4.549643 3.748415 2.375185 9.921972 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425440 7.919166 6.780234 2.307138 7.766791 24 C 8.821521 7.957399 6.966795 1.337074 6.853488 25 C 10.242472 9.258896 8.327399 2.434611 5.384532 26 C 11.234417 10.409274 9.393186 3.711244 4.830690 27 C 12.554671 11.630499 10.662990 4.853916 3.507131 28 C 12.962593 11.822417 10.977278 5.054604 2.592736 29 C 12.121263 10.829999 10.087917 4.215165 3.508693 30 C 10.751373 9.512074 8.739252 2.830716 4.830510 31 C 14.366520 13.171630 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335213 33 H 2.152434 3.232446 2.130941 6.570265 14.008896 34 H 3.911432 4.066825 3.542036 5.856372 13.249541 35 H 6.165956 5.274200 5.823967 7.946893 14.635935 36 H 6.195396 4.693338 4.159587 2.551415 9.719246 37 H 9.158192 8.824522 7.630723 3.342841 7.697702 38 H 11.077425 10.458805 9.351446 4.067989 5.631121 39 H 13.352154 12.528405 11.510773 5.817615 3.488068 40 H 12.624306 11.187262 10.554483 4.857400 3.489997 41 H 10.159974 8.781008 8.117440 2.472148 5.650419 42 H 4.212722 2.498674 2.051536 4.723193 11.907703 43 H 4.005157 3.239837 2.080967 4.567052 11.816148 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579772 2.535645 1.560331 0.000000 16 C 4.013402 3.662138 3.533747 2.555560 1.397069 17 C 4.390361 4.605459 4.663528 3.827147 2.396802 18 C 4.761293 5.380930 5.049128 4.357652 2.798354 19 C 4.685433 5.302040 4.399898 3.860808 2.428434 20 C 4.268212 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476473 2.448848 22 C 6.764539 5.482444 3.543168 2.560520 3.652884 23 C 8.771004 7.151560 5.577884 4.719283 5.889276 24 C 8.956592 7.576194 5.636781 4.780756 5.808345 25 C 10.314487 9.001571 6.956370 6.149893 7.087219 26 C 11.416220 9.959096 8.046280 7.277191 8.302049 27 C 12.680936 11.285189 9.287807 8.539539 9.501140 28 C 12.946208 11.732360 9.571076 8.826948 9.647825 29 C 11.993236 10.939722 8.682162 7.931212 8.631929 30 C 10.652034 9.568863 7.343487 6.557382 7.297404 31 C 14.317816 13.140991 10.944352 10.222022 11.003206 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989250 34 H 4.211271 3.435701 3.764958 2.778478 2.177673 35 H 5.501778 6.310980 6.119145 5.445075 3.885126 36 H 5.860760 5.208508 2.918533 2.196893 2.685070 37 H 9.609929 7.879398 6.488266 5.668369 6.855449 38 H 11.385431 9.783725 8.064712 7.316882 8.440896 39 H 13.546627 12.065771 10.154123 9.425175 10.437437 40 H 12.389349 11.489857 9.157647 8.432470 9.002092 41 H 9.953159 9.035341 6.739070 5.952744 6.552772 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728659 5.031388 4.311671 3.016705 22 C 4.563092 5.758724 6.182644 5.561407 4.329619 23 C 6.532116 7.764557 8.366098 7.890794 6.708423 24 C 6.644724 7.773830 8.148442 7.503648 6.356748 25 C 7.959620 9.009270 9.268812 8.556534 7.478119 26 C 9.097689 10.192462 10.543555 9.889094 8.792457 27 C 10.328852 11.366412 11.630130 10.927919 9.882714 28 C 10.554118 11.488317 11.586559 10.796945 9.836519 29 C 9.598420 10.460154 10.445963 9.596490 8.687405 30 C 8.264246 9.176981 9.228522 8.403123 7.431695 31 C 11.917748 12.808254 12.847288 12.034524 11.122826 32 H 4.659012 4.741061 4.937796 4.947396 4.799853 33 H 4.002626 5.102697 6.035867 6.007394 5.072398 34 H 1.083584 2.134717 3.403545 3.886690 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396822 8.638365 9.317938 8.909775 7.740023 38 H 9.147317 10.311508 10.795871 10.225009 9.083894 39 H 11.220855 12.287390 12.609982 11.943569 10.882175 40 H 10.006676 10.767901 10.616753 9.708839 8.895187 41 H 7.577945 8.413637 8.353662 7.467094 6.545475 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013807 4.724605 3.018604 2.505810 1.402003 27 C 7.213751 5.983614 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213373 4.260789 2.791797 29 C 6.470822 5.549834 4.968527 3.755195 2.422233 30 C 5.104691 4.165413 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617684 5.690567 4.221598 32 H 6.510592 7.733103 9.801023 9.936308 11.272078 33 H 4.623128 5.258543 6.615677 7.218703 8.667059 34 H 3.902508 4.656012 6.332080 6.671594 8.048872 35 H 6.077656 7.197445 9.342244 9.095468 10.163667 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936739 38 H 6.192682 4.836613 2.714703 2.745029 2.168141 39 H 8.148343 6.872893 5.059975 4.653389 3.406665 40 H 6.957381 6.195744 5.915168 4.625267 3.407902 41 H 4.479242 3.779456 4.067039 2.667047 2.150892 42 H 2.683730 3.844828 6.018360 5.834056 7.026517 43 H 2.807704 3.485158 5.165457 5.367759 6.687013 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408572 13.654674 13.866743 12.866704 11.541202 33 H 9.511133 10.867279 11.431673 10.748716 9.377162 34 H 9.074202 10.359408 10.722532 9.878788 8.525089 35 H 11.442621 12.489478 12.391753 11.227117 10.057543 36 H 6.242353 7.315907 7.307089 6.222029 4.923221 37 H 2.882104 4.213781 5.257478 5.297871 4.309593 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195438 9.350651 9.489289 8.506242 7.223134 43 H 7.652331 8.913457 9.310316 8.542250 7.219746 31 32 33 34 35 31 C 0.000000 32 H 15.222953 0.000000 33 H 12.852152 4.165194 0.000000 34 H 12.112683 4.939347 3.522759 0.000000 35 H 13.614114 5.502500 6.990157 4.269307 0.000000 36 H 8.624416 6.675388 5.406657 4.531693 5.891597 37 H 6.588728 10.657344 7.237536 7.089495 10.281847 38 H 4.579076 12.411743 9.230592 8.997874 11.724189 39 H 2.671528 14.541426 11.582241 11.184829 13.475228 40 H 2.673431 13.209110 11.385904 10.386347 11.338255 41 H 4.595686 10.793438 8.954214 7.951976 9.161639 42 H 10.813016 4.593840 3.831037 4.508140 6.114881 43 H 10.687083 5.155831 2.775994 4.419580 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538100 0.000000 38 H 6.592413 2.217705 0.000000 39 H 8.315414 4.660122 2.455899 0.000000 40 H 6.552547 6.323064 4.965310 4.308327 0.000000 41 H 4.121699 4.793255 4.305498 4.963714 2.482560 42 H 2.687705 6.989972 8.340580 10.266230 8.872778 43 H 3.385897 5.986706 7.573409 9.713248 9.105303 41 42 43 41 H 0.000000 42 H 6.523184 0.000000 43 H 6.749112 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400437 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1653046858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205389539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000076 0.000043 -0.000023 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3065 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3264 2763. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000379 -0.000000130 -0.000000367 2 9 -0.000000097 0.000001166 -0.000000007 3 9 0.000000449 0.000000141 0.000000340 4 8 -0.000000319 0.000000154 -0.000000228 5 1 -0.000000360 0.000000327 -0.000000244 6 7 -0.000000308 0.000000235 -0.000000202 7 7 0.000000062 0.000000098 0.000000044 8 7 -0.000000094 0.000000024 -0.000000076 9 7 0.000000047 -0.000000164 -0.000000027 10 7 0.000000371 -0.000000826 0.000000238 11 6 -0.000000062 0.000000237 -0.000000016 12 6 -0.000000318 0.000000074 -0.000000262 13 6 -0.000000052 -0.000000111 -0.000000030 14 6 -0.000000059 0.000000170 -0.000000053 15 6 0.000000017 0.000000420 0.000000007 16 6 -0.000000046 0.000000684 0.000000027 17 6 0.000000070 0.000000948 0.000000106 18 6 0.000000329 0.000000995 0.000000314 19 6 0.000000404 0.000000484 0.000000333 20 6 0.000000267 0.000000405 0.000000223 21 6 0.000000054 -0.000000006 -0.000000023 22 6 -0.000000091 -0.000000085 -0.000000034 23 6 -0.000000354 -0.000000308 -0.000000238 24 6 -0.000000111 -0.000000271 -0.000000067 25 6 -0.000000017 -0.000000399 0.000000003 26 6 -0.000000168 -0.000000554 -0.000000136 27 6 -0.000000070 -0.000000656 -0.000000083 28 6 0.000000186 -0.000000614 0.000000127 29 6 0.000000349 -0.000000493 0.000000229 30 6 0.000000252 -0.000000376 0.000000151 31 6 0.000000294 -0.000000747 0.000000158 32 1 0.000000019 0.000000333 0.000000035 33 1 -0.000000484 0.000000038 -0.000000360 34 1 -0.000000271 0.000000680 -0.000000167 35 1 0.000000381 0.000001120 0.000000357 36 1 0.000000236 -0.000000027 0.000000180 37 1 -0.000000509 -0.000000347 -0.000000376 38 1 -0.000000343 -0.000000564 -0.000000293 39 1 -0.000000172 -0.000000754 -0.000000171 40 1 0.000000532 -0.000000476 0.000000370 41 1 0.000000357 -0.000000285 0.000000246 42 1 0.000000149 -0.000000218 0.000000100 43 1 -0.000000139 -0.000000322 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000352 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 0.000000018 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 41 DE= 1.50D-11 DEPred=-3.28D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00031 0.00296 0.00546 0.00669 0.01117 Eigenvalues --- 0.01293 0.01456 0.01565 0.01587 0.01796 Eigenvalues --- 0.01824 0.01853 0.01878 0.02017 0.02062 Eigenvalues --- 0.02095 0.02105 0.02125 0.02129 0.02165 Eigenvalues --- 0.02168 0.02182 0.02196 0.02201 0.02252 Eigenvalues --- 0.02279 0.02364 0.02437 0.02453 0.02475 Eigenvalues --- 0.02566 0.04018 0.04632 0.05379 0.05520 Eigenvalues --- 0.05702 0.06544 0.06606 0.07300 0.07369 Eigenvalues --- 0.07887 0.08444 0.09194 0.11756 0.12821 Eigenvalues --- 0.15229 0.15605 0.15860 0.15900 0.15968 Eigenvalues --- 0.15999 0.16003 0.16006 0.16025 0.16096 Eigenvalues --- 0.16130 0.16595 0.18979 0.21226 0.22020 Eigenvalues --- 0.22926 0.23078 0.23419 0.23692 0.23897 Eigenvalues --- 0.24055 0.24527 0.24723 0.24820 0.24960 Eigenvalues --- 0.25074 0.25496 0.25879 0.26026 0.26371 Eigenvalues --- 0.27053 0.29586 0.32584 0.33968 0.34398 Eigenvalues --- 0.34541 0.34911 0.35028 0.35271 0.35294 Eigenvalues --- 0.35312 0.35387 0.35426 0.35581 0.35765 Eigenvalues --- 0.35895 0.36129 0.36433 0.37255 0.40212 Eigenvalues --- 0.40983 0.41355 0.41486 0.41766 0.42354 Eigenvalues --- 0.43623 0.43947 0.44709 0.44940 0.45431 Eigenvalues --- 0.45860 0.46509 0.46597 0.46961 0.48447 Eigenvalues --- 0.48682 0.51439 0.52215 0.52431 0.53021 Eigenvalues --- 0.53631 0.54206 0.55205 0.56427 0.57367 Eigenvalues --- 0.60041 0.67350 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.08978471D-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: 0.77749 0.22251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 -0.00000 0.00000 0.00000 3.35891 R2 3.18223 0.00000 -0.00000 0.00000 0.00000 3.18223 R3 2.55203 0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 -0.00000 0.00000 -0.00000 1.82755 R6 2.66601 0.00000 -0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 0.00000 -0.00000 0.00000 2.56890 R8 2.49554 -0.00000 -0.00000 0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 -0.00000 0.00000 -0.00000 2.55400 R10 2.49498 -0.00000 -0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 0.00000 -0.00000 0.00000 2.54397 R12 2.71904 0.00000 -0.00000 0.00000 -0.00000 2.71904 R13 2.53752 0.00000 -0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 0.00000 -0.00000 0.00000 2.19763 R16 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 -0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 -0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 0.00000 -0.00000 0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 -0.00000 -0.00000 0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 -0.00000 0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 -0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 0.00000 0.00000 0.00000 2.60982 R32 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R33 2.65699 0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 0.00000 -0.00000 0.00000 0.00000 2.04525 R35 2.77641 0.00000 0.00000 0.00000 0.00000 2.77641 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 0.00000 -0.00000 0.00000 2.65116 R38 2.62065 0.00000 -0.00000 0.00000 -0.00000 2.62065 R39 2.05012 0.00000 -0.00000 0.00000 -0.00000 2.05012 R40 2.64900 0.00000 0.00000 -0.00000 0.00000 2.64900 R41 2.05003 0.00000 -0.00000 0.00000 -0.00000 2.05003 R42 2.65065 0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 -0.00000 0.00000 -0.00000 2.70193 R44 2.61848 0.00000 -0.00000 0.00000 -0.00000 2.61848 R45 2.05037 0.00000 -0.00000 0.00000 -0.00000 2.05037 R46 2.04960 0.00000 -0.00000 0.00000 -0.00000 2.04960 A1 1.55085 0.00000 -0.00000 0.00000 0.00000 1.55085 A2 1.90287 0.00000 0.00000 -0.00000 0.00000 1.90287 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 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2.10860 A60 2.07085 0.00000 -0.00000 0.00000 -0.00000 2.07085 A61 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 0.00000 -0.00000 0.00000 -0.00000 2.09421 A64 2.10032 0.00000 -0.00000 0.00000 -0.00000 2.10032 A65 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A66 2.09205 -0.00000 0.00000 -0.00000 0.00000 2.09205 A67 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A68 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10269 A70 2.10483 -0.00000 0.00000 -0.00000 0.00000 2.10483 A71 2.07933 -0.00000 -0.00000 0.00000 -0.00000 2.07933 A72 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D1 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D2 3.07565 0.00000 0.00000 0.00000 0.00000 3.07565 D3 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D4 3.13051 -0.00000 0.00000 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-0.00000 0.00000 -3.12093 D41 1.93261 0.00000 0.00000 -0.00000 0.00000 1.93261 D42 -1.10336 0.00000 0.00000 -0.00000 0.00000 -1.10336 D43 -2.24560 0.00000 0.00000 -0.00000 0.00000 -2.24560 D44 1.00162 0.00000 0.00000 -0.00000 0.00000 1.00162 D45 0.14456 -0.00000 -0.00000 0.00000 -0.00000 0.14456 D46 -3.00573 -0.00000 -0.00000 0.00000 -0.00000 -3.00573 D47 -1.89590 -0.00000 -0.00000 0.00000 -0.00000 -1.89590 D48 1.23700 -0.00000 -0.00000 0.00000 -0.00000 1.23700 D49 2.30306 -0.00000 -0.00000 0.00000 -0.00000 2.30306 D50 -0.84723 -0.00000 -0.00000 0.00000 -0.00000 -0.84723 D51 -3.06587 -0.00000 0.00000 -0.00000 0.00000 -3.06587 D52 0.01332 -0.00000 -0.00000 -0.00000 -0.00000 0.01332 D53 -0.02616 0.00000 0.00000 -0.00000 0.00000 -0.02616 D54 3.05303 -0.00000 -0.00000 -0.00000 -0.00000 3.05303 D55 0.01775 0.00000 -0.00000 0.00000 0.00000 0.01775 D56 3.10878 -0.00000 -0.00000 0.00000 -0.00000 3.10878 D57 -3.01934 0.00000 -0.00000 0.00000 0.00000 -3.01934 D58 0.07169 -0.00000 -0.00000 0.00000 -0.00000 0.07169 D59 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 0.00000 0.00000 -0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 0.00000 -0.00000 0.00000 -3.12960 D63 -3.10513 -0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 -0.00000 0.00000 0.00000 0.07897 D65 0.08004 0.00000 -0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 -0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 -0.00000 -0.00000 -0.00000 -0.03511 D68 3.06190 -0.00000 0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 0.00000 -0.00000 0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 -0.00000 0.00000 0.06241 D72 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D73 -3.07062 -0.00000 -0.00000 0.00000 -0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00559 0.00000 -0.00000 0.00000 -0.00000 0.00559 D76 3.13506 0.00000 0.00000 -0.00000 0.00000 3.13506 D77 -3.12234 0.00000 -0.00000 0.00000 -0.00000 -3.12234 D78 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D79 -3.01312 -0.00000 -0.00002 -0.00000 -0.00002 -3.01313 D80 0.12585 -0.00000 -0.00002 -0.00000 -0.00002 0.12583 D81 0.14126 -0.00000 -0.00002 -0.00000 -0.00002 0.14124 D82 -3.00296 -0.00000 -0.00002 -0.00000 -0.00002 -3.00298 D83 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D84 0.01133 0.00000 -0.00000 0.00000 -0.00000 0.01133 D85 0.00356 0.00000 -0.00000 0.00000 -0.00000 0.00356 D86 -3.12763 0.00000 -0.00000 0.00000 -0.00000 -3.12763 D87 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D88 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 -0.00000 -0.00000 0.00000 -0.00000 -3.13951 D93 3.12998 -0.00000 0.00000 -0.00000 0.00000 3.12998 D94 -0.00809 0.00000 0.00000 -0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D97 3.13712 -0.00000 0.00000 -0.00000 0.00000 3.13712 D98 -0.00280 -0.00000 0.00000 -0.00000 0.00000 -0.00280 D99 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14112 0.00000 -0.00000 0.00000 -0.00000 3.14112 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 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 0.000012 0.000004 NO Predicted change in Energy=-2.313133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180972 5.337365 7.760750 2 9 0 -0.066046 7.398019 1.235348 3 9 0 2.942126 10.139563 4.857012 4 8 0 2.666548 5.910046 5.075318 5 1 0 1.718452 5.731035 5.009366 6 7 0 4.865246 6.191052 1.580666 7 7 0 4.824037 8.209607 2.602574 8 7 0 4.673336 7.214979 3.505132 9 7 0 1.850564 7.717910 8.777709 10 7 0 -0.032895 9.146875 15.999021 11 6 0 4.938484 7.543812 1.468213 12 6 0 4.689372 6.023497 2.878714 13 6 0 4.376280 7.505374 4.882711 14 6 0 2.866138 7.303585 5.167760 15 6 0 2.033757 8.086835 4.105548 16 6 0 1.298553 7.379791 3.150891 17 6 0 0.637119 8.089815 2.157716 18 6 0 0.641435 9.487203 2.122824 19 6 0 1.402850 10.180573 3.049374 20 6 0 2.095886 9.476663 3.998303 21 6 0 2.500626 7.834316 6.496180 22 6 0 2.165109 7.109388 7.622777 23 6 0 1.772515 5.494020 9.386895 24 6 0 1.638498 6.841582 9.765051 25 6 0 1.282363 7.313066 11.110214 26 6 0 1.203040 6.432958 12.198667 27 6 0 0.863859 6.900460 13.459450 28 6 0 0.600377 8.264755 13.644640 29 6 0 0.679553 9.154803 12.563430 30 6 0 1.019065 8.676812 11.307939 31 6 0 0.251184 8.751057 14.943064 32 1 0 5.088378 8.053128 0.525965 33 1 0 4.570782 5.088823 3.405865 34 1 0 1.273479 6.296789 3.125766 35 1 0 0.008738 9.985248 1.387179 36 1 0 2.498169 8.912172 6.618064 37 1 0 1.633483 4.615552 10.003610 38 1 0 1.414423 5.376051 12.075288 39 1 0 0.805020 6.217792 14.300493 40 1 0 0.474238 10.209562 12.713660 41 1 0 1.082903 9.354796 10.463770 42 1 0 4.666252 8.535895 5.074823 43 1 0 4.940731 6.833377 5.533260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202517 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817625 4.495162 4.577741 0.967099 0.000000 6 N 6.791726 5.088581 5.479378 4.138337 4.676528 7 N 6.468565 5.142071 3.514087 4.007144 4.645495 8 N 5.277082 5.258057 3.657576 2.862784 3.632651 9 N 2.609669 7.788641 4.735797 4.200226 4.262105 10 N 9.342520 14.866931 11.574996 11.708601 11.640777 11 C 7.215837 5.012065 4.712465 4.565314 5.118060 12 C 5.531467 5.215741 4.889635 2.988270 3.667640 13 C 4.219330 5.748829 2.999402 2.346349 3.198182 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576216 3.622387 2.367177 2.465621 2.542852 16 C 5.118687 2.351972 3.637103 2.781183 2.519651 17 C 6.430665 1.350475 4.098869 4.169218 3.855520 18 C 7.167812 2.377569 3.632428 5.061063 4.858075 19 C 6.801412 3.631935 2.374575 4.892728 4.872327 20 C 5.594375 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869796 2.862859 2.397747 2.691877 22 C 1.777457 6.772046 4.175545 2.859967 2.988190 23 C 1.683961 8.570486 6.593095 4.422902 4.384274 24 C 2.564014 8.716130 6.055161 4.890628 4.884286 25 C 3.991215 9.966865 7.060201 6.348575 6.317700 26 C 4.674589 11.078641 8.406143 7.290912 7.241850 27 C 6.054191 12.269513 9.424061 8.632744 8.573319 28 C 6.759294 12.457363 9.285532 9.123979 9.068505 29 C 6.316077 11.487717 8.091840 8.399310 8.358551 30 C 5.008441 10.211262 6.888561 7.015323 6.988474 31 C 8.183093 13.777984 10.530792 10.548827 10.485789 32 H 8.256542 5.244090 5.264748 5.581638 6.070371 33 H 4.973729 5.616378 5.501665 2.662252 3.334582 34 H 4.819452 2.565290 4.533047 2.427131 2.016440 35 H 8.181920 2.592760 4.546242 6.105211 5.843089 36 H 3.766376 6.151544 2.192006 3.379524 3.649042 37 H 2.418922 9.354835 7.662554 5.199135 5.118007 38 H 4.382275 11.125846 8.782280 7.131098 7.081363 39 H 6.740671 13.147232 10.446380 9.416149 9.348601 40 H 7.154200 11.829976 8.235430 9.035283 8.997857 41 H 4.965061 9.503307 5.958885 6.588600 6.579217 42 H 4.860187 6.199272 2.364699 3.300591 4.069527 43 H 3.849160 6.622588 3.922065 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001754 0.000000 10 N 15.511855 14.280512 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762249 14.289778 13 C 3.587483 2.428055 1.438852 4.647088 12.070944 14 C 4.254575 3.351779 2.457264 3.772902 11.363024 15 C 4.241032 3.171697 2.843943 4.690283 12.118145 16 C 4.074311 3.663097 3.397324 5.663931 13.037245 17 C 4.670691 4.212189 4.344183 6.740554 13.897770 18 C 5.385084 4.399611 4.830115 6.991415 13.896739 19 C 5.482844 3.973520 4.438305 6.251318 13.069937 20 C 4.930474 3.316067 3.464345 5.098639 12.192526 21 C 5.696844 4.549642 3.748415 2.375185 9.921972 22 C 6.681406 5.786434 4.822588 1.342798 8.896293 23 C 8.425441 7.919167 6.780236 2.307138 7.766792 24 C 8.821522 7.957400 6.966796 1.337074 6.853489 25 C 10.242473 9.258897 8.327400 2.434611 5.384533 26 C 11.234421 10.409279 9.393192 3.711246 4.830690 27 C 12.554675 11.630504 10.662996 4.853917 3.507131 28 C 12.962594 11.822418 10.977279 5.054604 2.592736 29 C 12.121261 10.829995 10.087913 4.215164 3.508693 30 C 10.751370 9.512070 8.739248 2.830715 4.830510 31 C 14.366520 13.171630 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335213 33 H 2.152434 3.232446 2.130941 6.570265 14.008897 34 H 3.911433 4.066825 3.542036 5.856371 13.249539 35 H 6.165958 5.274201 5.823967 7.946891 14.635932 36 H 6.195396 4.693337 4.159587 2.551416 9.719245 37 H 9.158193 8.824523 7.630724 3.342841 7.697704 38 H 11.077433 10.458815 9.351457 4.067992 5.631121 39 H 13.352160 12.528413 11.510781 5.817617 3.488069 40 H 12.624300 11.187253 10.554476 4.857398 3.489997 41 H 10.159968 8.780999 8.117430 2.472145 5.650419 42 H 4.212722 2.498674 2.051536 4.723194 11.907702 43 H 4.005157 3.239837 2.080967 4.567053 11.816149 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960789 3.579773 2.535645 1.560331 0.000000 16 C 4.013403 3.662139 3.533747 2.555560 1.397069 17 C 4.390362 4.605460 4.663529 3.827147 2.396801 18 C 4.761294 5.380931 5.049128 4.357652 2.798354 19 C 4.685433 5.302040 4.399898 3.860807 2.428433 20 C 4.268212 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476473 2.448848 22 C 6.764539 5.482445 3.543169 2.560520 3.652884 23 C 8.771005 7.151561 5.577886 4.719283 5.889275 24 C 8.956593 7.576195 5.636782 4.780756 5.808344 25 C 10.314487 9.001572 6.956371 6.149894 7.087218 26 C 11.416225 9.959101 8.046287 7.277193 8.302047 27 C 12.680940 11.285193 9.287813 8.539540 9.501138 28 C 12.946208 11.732361 9.571076 8.826948 9.647824 29 C 11.993232 10.939719 8.682157 7.931210 8.631929 30 C 10.652030 9.568860 7.343481 6.557380 7.297405 31 C 14.317816 13.140991 10.944353 10.222022 11.003205 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303824 3.989251 34 H 4.211272 3.435702 3.764958 2.778478 2.177673 35 H 5.501779 6.310981 6.119146 5.445075 3.885126 36 H 5.860760 5.208508 2.918533 2.196892 2.685070 37 H 9.609930 7.879399 6.488268 5.668369 6.855448 38 H 11.385440 9.783735 8.064725 7.316885 8.440894 39 H 13.546633 12.065778 10.154132 9.425178 10.437434 40 H 12.389343 11.489851 9.157638 8.432467 9.002093 41 H 9.953151 9.035334 6.739059 5.952741 6.552774 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728658 5.031388 4.311671 3.016705 22 C 4.563091 5.758723 6.182643 5.561406 4.329619 23 C 6.532114 7.764554 8.366097 7.890792 6.708423 24 C 6.644723 7.773828 8.148440 7.503647 6.356748 25 C 7.959618 9.009268 9.268810 8.556533 7.478118 26 C 9.097684 10.192455 10.543549 9.889090 8.792456 27 C 10.328847 11.366405 11.630124 10.927915 9.882713 28 C 10.554116 11.488315 11.586557 10.796943 9.836518 29 C 9.598422 10.460157 10.445965 9.596490 8.687404 30 C 8.264249 9.176984 9.228525 8.403124 7.431695 31 C 11.917747 12.808252 12.847286 12.034522 11.122824 32 H 4.659012 4.741062 4.937797 4.947396 4.799853 33 H 4.002627 5.102699 6.035869 6.007395 5.072399 34 H 1.083584 2.134717 3.403544 3.886689 3.398423 35 H 3.400398 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396821 8.638363 9.317936 8.909773 7.740022 38 H 9.147309 10.311497 10.795862 10.225004 9.083893 39 H 11.220848 12.287380 12.609973 11.943564 10.882173 40 H 10.006680 10.767907 10.616759 9.708841 8.895186 41 H 7.577951 8.413647 8.353670 7.467098 6.545476 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386309 5.611953 6.095721 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013808 4.724606 3.018604 2.505810 1.402003 27 C 7.213752 5.983615 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213374 4.260789 2.791797 29 C 6.470820 5.549833 4.968528 3.755195 2.422233 30 C 5.104689 4.165412 3.793186 2.476342 1.402934 31 C 8.789213 7.742402 6.617685 5.690567 4.221598 32 H 6.510592 7.733104 9.801023 9.936309 11.272079 33 H 4.623129 5.258544 6.615678 7.218704 8.667061 34 H 3.902508 4.656010 6.332078 6.671593 8.048870 35 H 6.077656 7.197443 9.342242 9.095466 10.163665 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238783 2.936740 38 H 6.192686 4.836615 2.714702 2.745030 2.168142 39 H 8.148346 6.872895 5.059975 4.653390 3.406665 40 H 6.957378 6.195742 5.915170 4.625267 3.407902 41 H 4.479238 3.779454 4.067040 2.667047 2.150892 42 H 2.683730 3.844829 6.018362 5.834058 7.026518 43 H 2.807704 3.485160 5.165459 5.367761 6.687015 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432875 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408577 13.654678 13.866743 12.866701 11.541198 33 H 9.511138 10.867284 11.431674 10.748713 9.377160 34 H 9.074196 10.359403 10.722531 9.878790 8.525092 35 H 11.442613 12.489470 12.391751 11.227120 10.057547 36 H 6.242355 7.315908 7.307088 6.222026 4.923218 37 H 2.882103 4.213781 5.257479 5.297873 4.309596 38 H 1.084877 2.131395 3.386761 3.880372 3.411767 39 H 2.149974 1.084828 2.159184 3.414551 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195446 9.350658 9.489290 8.506236 7.223128 43 H 7.652341 8.913465 9.310317 8.542244 7.219739 31 32 33 34 35 31 C 0.000000 32 H 15.222953 0.000000 33 H 12.852153 4.165194 0.000000 34 H 12.112682 4.939347 3.522761 0.000000 35 H 13.614111 5.502501 6.990158 4.269307 0.000000 36 H 8.624415 6.675388 5.406657 4.531693 5.891597 37 H 6.588730 10.657345 7.237538 7.089493 10.281844 38 H 4.579076 12.411751 9.230601 8.997865 11.724177 39 H 2.671528 14.541432 11.582247 11.184821 13.475217 40 H 2.673431 13.209104 11.385899 10.386352 11.338262 41 H 4.595686 10.793431 8.954208 7.951983 9.161649 42 H 10.813016 4.593840 3.831037 4.508140 6.114881 43 H 10.687084 5.155831 2.775993 4.419580 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592417 2.217701 0.000000 39 H 8.315417 4.660121 2.455899 0.000000 40 H 6.552543 6.323067 4.965310 4.308327 0.000000 41 H 4.121693 4.793259 4.305498 4.963714 2.482560 42 H 2.687705 6.989974 8.340595 10.266241 8.872766 43 H 3.385896 5.986708 7.573426 9.713260 9.105292 41 42 43 41 H 0.000000 42 H 6.523170 0.000000 43 H 6.749098 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400436 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652858723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205201494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2070 1772. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2487 1746. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000403 -0.000000112 -0.000000274 2 9 -0.000000094 0.000001164 -0.000000005 3 9 0.000000430 0.000000130 0.000000328 4 8 -0.000000308 0.000000164 -0.000000236 5 1 -0.000000357 0.000000341 -0.000000244 6 7 -0.000000305 0.000000247 -0.000000215 7 7 0.000000075 0.000000124 0.000000051 8 7 -0.000000106 -0.000000001 -0.000000068 9 7 0.000000025 -0.000000189 0.000000111 10 7 0.000000369 -0.000000828 0.000000241 11 6 -0.000000066 0.000000209 -0.000000039 12 6 -0.000000322 0.000000083 -0.000000249 13 6 -0.000000040 -0.000000131 -0.000000020 14 6 -0.000000081 0.000000074 -0.000000076 15 6 0.000000074 0.000000417 0.000000076 16 6 -0.000000086 0.000000654 -0.000000036 17 6 0.000000041 0.000000899 0.000000087 18 6 0.000000291 0.000000918 0.000000260 19 6 0.000000448 0.000000647 0.000000389 20 6 0.000000318 0.000000434 0.000000262 21 6 0.000000053 0.000000005 0.000000013 22 6 -0.000000077 -0.000000150 -0.000000088 23 6 -0.000000357 -0.000000226 -0.000000284 24 6 -0.000000111 -0.000000332 -0.000000084 25 6 0.000000004 -0.000000414 -0.000000047 26 6 -0.000000145 -0.000000524 -0.000000166 27 6 -0.000000045 -0.000000653 -0.000000089 28 6 0.000000195 -0.000000634 0.000000098 29 6 0.000000327 -0.000000492 0.000000219 30 6 0.000000235 -0.000000411 0.000000155 31 6 0.000000289 -0.000000735 0.000000179 32 1 0.000000017 0.000000334 0.000000037 33 1 -0.000000487 0.000000041 -0.000000360 34 1 -0.000000273 0.000000663 -0.000000165 35 1 0.000000365 0.000001136 0.000000335 36 1 0.000000233 0.000000002 0.000000181 37 1 -0.000000496 -0.000000292 -0.000000416 38 1 -0.000000338 -0.000000552 -0.000000288 39 1 -0.000000165 -0.000000750 -0.000000167 40 1 0.000000525 -0.000000477 0.000000372 41 1 0.000000347 -0.000000282 0.000000250 42 1 0.000000152 -0.000000188 0.000000104 43 1 -0.000000151 -0.000000314 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001164 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000014 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 42 DE= 9.09D-13 DEPred=-2.31D-12 R=-3.93D-01 Trust test=-3.93D-01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00033 0.00278 0.00547 0.00692 0.01122 Eigenvalues --- 0.01296 0.01450 0.01564 0.01573 0.01796 Eigenvalues --- 0.01821 0.01840 0.01882 0.02014 0.02062 Eigenvalues --- 0.02095 0.02102 0.02125 0.02129 0.02165 Eigenvalues --- 0.02167 0.02181 0.02196 0.02201 0.02239 Eigenvalues --- 0.02276 0.02364 0.02437 0.02454 0.02475 Eigenvalues --- 0.02567 0.04025 0.04632 0.05381 0.05504 Eigenvalues --- 0.05705 0.06536 0.06608 0.07306 0.07341 Eigenvalues --- 0.07871 0.08444 0.09177 0.11781 0.12795 Eigenvalues --- 0.15165 0.15586 0.15852 0.15909 0.15968 Eigenvalues --- 0.15999 0.16002 0.16006 0.16024 0.16091 Eigenvalues --- 0.16131 0.16549 0.18818 0.21262 0.22018 Eigenvalues --- 0.22914 0.23065 0.23405 0.23691 0.23916 Eigenvalues --- 0.24057 0.24528 0.24727 0.24824 0.24962 Eigenvalues --- 0.25072 0.25503 0.25879 0.26015 0.26366 Eigenvalues --- 0.27054 0.29579 0.32569 0.33995 0.34399 Eigenvalues --- 0.34532 0.34912 0.35000 0.35273 0.35293 Eigenvalues --- 0.35312 0.35387 0.35421 0.35581 0.35763 Eigenvalues --- 0.35899 0.36138 0.36427 0.37200 0.40197 Eigenvalues --- 0.40981 0.41344 0.41492 0.41776 0.42355 Eigenvalues --- 0.43660 0.43875 0.44715 0.44903 0.45436 Eigenvalues --- 0.45874 0.46501 0.46596 0.46965 0.48439 Eigenvalues --- 0.48672 0.51426 0.52210 0.52456 0.53056 Eigenvalues --- 0.53622 0.54129 0.55227 0.56441 0.57379 Eigenvalues --- 0.60023 0.67240 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.57258707D-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: 0.41036 0.58964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 -0.00000 0.00000 0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 0.00000 0.00000 3.18223 R3 2.55203 0.00000 0.00000 -0.00000 0.00000 2.55203 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 0.00000 -0.00000 2.66601 R7 2.56890 -0.00000 -0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 -0.00000 0.00000 2.49498 R11 2.54397 0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 -0.00000 -0.00000 0.00000 -0.00000 2.52670 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92908 -0.00000 0.00000 -0.00000 0.00000 2.92908 R19 2.05535 0.00000 0.00000 -0.00000 0.00000 2.05535 R20 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 -0.00000 0.00000 -0.00000 2.94860 R22 2.79013 0.00000 0.00000 -0.00000 0.00000 2.79013 R23 2.64008 0.00000 0.00000 -0.00000 0.00000 2.64008 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 0.00000 0.00000 -0.00000 0.00000 2.62395 R26 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R27 2.64152 0.00000 0.00000 -0.00000 0.00000 2.64152 R28 2.61781 0.00000 0.00000 -0.00000 0.00000 2.61781 R29 2.06104 0.00000 0.00000 -0.00000 0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 -0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65699 -0.00000 -0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 -0.00000 -0.00000 0.00000 -0.00000 2.04525 R35 2.77641 -0.00000 -0.00000 0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 0.00000 2.62065 R39 2.05012 -0.00000 0.00000 -0.00000 0.00000 2.05012 R40 2.64900 -0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 -0.00000 0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 -0.00000 0.00000 2.70193 R44 2.61848 -0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 -0.00000 -0.00000 0.00000 -0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 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1.95601 A23 1.95951 0.00000 -0.00000 -0.00000 -0.00000 1.95951 A24 1.90625 -0.00000 -0.00000 0.00000 -0.00000 1.90625 A25 1.93891 0.00000 -0.00000 -0.00000 -0.00000 1.93891 A26 1.87548 -0.00000 0.00000 0.00000 0.00000 1.87548 A27 2.08503 0.00000 -0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 A30 2.07220 -0.00000 -0.00000 0.00000 -0.00000 2.07220 A31 2.13393 0.00000 -0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A33 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A35 2.12653 -0.00000 0.00000 -0.00000 0.00000 2.12653 A36 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 0.00000 -0.00000 0.00000 0.00000 2.06184 A38 2.14293 0.00000 -0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 -0.00000 0.00000 0.00000 2.07629 A40 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 A41 2.08976 0.00000 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2.10860 A60 2.07085 -0.00000 0.00000 0.00000 0.00000 2.07085 A61 2.08768 -0.00000 -0.00000 0.00000 -0.00000 2.08768 A62 2.10129 0.00000 0.00000 -0.00000 0.00000 2.10129 A63 2.09421 -0.00000 0.00000 -0.00000 0.00000 2.09421 A64 2.10032 -0.00000 0.00000 -0.00000 0.00000 2.10032 A65 2.09082 0.00000 -0.00000 0.00000 -0.00000 2.09082 A66 2.09205 0.00000 -0.00000 0.00000 -0.00000 2.09205 A67 2.08675 -0.00000 -0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 0.00000 -0.00000 -0.00000 -0.00000 2.09375 A69 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A70 2.10483 0.00000 -0.00000 -0.00000 -0.00000 2.10483 A71 2.07933 0.00000 0.00000 -0.00000 0.00000 2.07933 A72 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A73 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 A74 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D2 3.07565 -0.00000 -0.00000 -0.00000 -0.00000 3.07565 D3 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D4 3.13051 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0.00000 -0.00000 0.00000 -2.44390 D23 -1.23868 0.00000 0.00000 -0.00000 0.00000 -1.23868 D24 2.93462 0.00000 0.00000 -0.00000 0.00000 2.93462 D25 0.84587 -0.00000 0.00000 -0.00000 0.00000 0.84587 D26 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D27 -3.07385 0.00000 0.00000 0.00000 0.00000 -3.07385 D28 -0.01190 -0.00000 -0.00000 -0.00000 -0.00000 -0.01190 D29 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D30 1.20709 -0.00000 0.00000 -0.00000 0.00000 1.20709 D31 -0.89098 -0.00000 0.00000 -0.00000 0.00000 -0.89098 D32 -2.95672 -0.00000 0.00000 -0.00000 -0.00000 -2.95672 D33 -2.99500 0.00000 0.00000 -0.00000 -0.00000 -2.99500 D34 1.19012 -0.00000 0.00000 -0.00000 0.00000 1.19012 D35 -0.87562 -0.00000 -0.00000 -0.00000 -0.00000 -0.87562 D36 -0.89369 0.00000 0.00000 -0.00000 -0.00000 -0.89369 D37 -2.99176 -0.00000 0.00000 -0.00000 0.00000 -2.99176 D38 1.22569 0.00000 0.00000 -0.00000 -0.00000 1.22569 D39 -0.08497 0.00000 -0.00000 0.00000 -0.00000 -0.08497 D40 -3.12093 0.00000 -0.00000 0.00000 -0.00000 -3.12093 D41 1.93261 -0.00000 -0.00000 -0.00000 -0.00000 1.93261 D42 -1.10336 0.00000 -0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 -0.00000 0.00000 -0.00000 -2.24560 D44 1.00162 0.00000 -0.00000 0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 0.00000 0.00000 0.14456 D46 -3.00573 0.00000 0.00000 0.00000 0.00000 -3.00573 D47 -1.89590 0.00000 0.00000 0.00000 0.00000 -1.89590 D48 1.23700 0.00000 0.00000 0.00000 0.00000 1.23700 D49 2.30306 0.00000 0.00000 0.00000 0.00000 2.30306 D50 -0.84723 0.00000 0.00000 0.00000 0.00000 -0.84723 D51 -3.06587 0.00000 -0.00000 0.00000 0.00000 -3.06587 D52 0.01332 0.00000 0.00000 0.00000 0.00000 0.01332 D53 -0.02616 0.00000 -0.00000 0.00000 -0.00000 -0.02616 D54 3.05303 0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 -0.00000 -0.00000 0.00000 -0.00000 0.01775 D56 3.10878 -0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 0.00000 -0.00000 0.00000 -0.00000 -3.01934 D58 0.07169 -0.00000 0.00000 -0.00000 -0.00000 0.07169 D59 3.13627 -0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 0.00000 0.00000 -0.00000 0.00000 -0.04828 D61 0.05496 0.00000 -0.00000 0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 -0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 -0.00000 -0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 0.00000 -0.00000 0.00000 -0.00000 0.07897 D65 0.08004 -0.00000 -0.00000 -0.00000 -0.00000 0.08004 D66 -3.01905 -0.00000 -0.00000 0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 -0.00000 0.00000 -0.03511 D68 3.06190 -0.00000 0.00000 -0.00000 0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 -0.00000 0.00000 0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 0.00000 0.00000 -3.07062 D74 0.00853 0.00000 -0.00000 -0.00000 -0.00000 0.00853 D75 0.00559 -0.00000 0.00000 -0.00000 0.00000 0.00559 D76 3.13506 -0.00000 -0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 -0.00000 0.00000 0.00000 0.00000 -3.12234 D78 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01313 0.00000 0.00001 -0.00000 0.00001 -3.01312 D80 0.12583 0.00000 0.00001 -0.00000 0.00001 0.12584 D81 0.14124 0.00000 0.00001 -0.00000 0.00001 0.14125 D82 -3.00298 0.00000 0.00001 -0.00000 0.00001 -3.00297 D83 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D84 0.01133 0.00000 0.00000 0.00000 0.00000 0.01133 D85 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D86 -3.12763 0.00000 0.00000 0.00000 0.00000 -3.12763 D87 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D89 -0.00333 -0.00000 -0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12998 -0.00000 -0.00000 -0.00000 -0.00000 3.12998 D94 -0.00809 -0.00000 -0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 -0.00000 -0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 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 0.000007 0.000004 NO Predicted change in Energy=-2.078776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180969 5.337365 7.760749 2 9 0 -0.066044 7.398024 1.235346 3 9 0 2.942130 10.139563 4.857012 4 8 0 2.666544 5.910046 5.075317 5 1 0 1.718448 5.731037 5.009366 6 7 0 4.865244 6.191049 1.580666 7 7 0 4.824039 8.209604 2.602575 8 7 0 4.673336 7.214976 3.505133 9 7 0 1.850564 7.717911 8.777709 10 7 0 -0.032895 9.146874 15.999021 11 6 0 4.938485 7.543809 1.468214 12 6 0 4.689369 6.023494 2.878714 13 6 0 4.376279 7.505371 4.882712 14 6 0 2.866137 7.303584 5.167760 15 6 0 2.033758 8.086836 4.105547 16 6 0 1.298554 7.379794 3.150890 17 6 0 0.637121 8.089819 2.157714 18 6 0 0.641439 9.487207 2.122823 19 6 0 1.402855 10.180576 3.049373 20 6 0 2.095889 9.476665 3.998303 21 6 0 2.500625 7.834316 6.496180 22 6 0 2.165108 7.109388 7.622777 23 6 0 1.772513 5.494021 9.386895 24 6 0 1.638498 6.841582 9.765051 25 6 0 1.282363 7.313066 11.110214 26 6 0 1.203053 6.432960 12.198669 27 6 0 0.863872 6.900461 13.459452 28 6 0 0.600378 8.264754 13.644640 29 6 0 0.679541 9.154801 12.563428 30 6 0 1.019053 8.676810 11.307937 31 6 0 0.251184 8.751056 14.943065 32 1 0 5.088381 8.053125 0.525966 33 1 0 4.570777 5.088820 3.405865 34 1 0 1.273477 6.296792 3.125764 35 1 0 0.008744 9.985254 1.387178 36 1 0 2.498170 8.912172 6.618064 37 1 0 1.633479 4.615552 10.003610 38 1 0 1.414447 5.376054 12.075292 39 1 0 0.805043 6.217795 14.300498 40 1 0 0.474216 10.209559 12.713657 41 1 0 1.082881 9.354793 10.463766 42 1 0 4.666253 8.535892 5.074824 43 1 0 4.940728 6.833373 5.533261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202519 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817626 4.495162 4.577741 0.967099 0.000000 6 N 6.791726 5.088580 5.479378 4.138337 4.676529 7 N 6.468565 5.142070 3.514088 4.007144 4.645496 8 N 5.277081 5.258057 3.657576 2.862784 3.632651 9 N 2.609669 7.788643 4.735797 4.200226 4.262105 10 N 9.342520 14.866933 11.574997 11.708601 11.640776 11 C 7.215836 5.012065 4.712465 4.565314 5.118060 12 C 5.531466 5.215740 4.889635 2.988270 3.667640 13 C 4.219329 5.748829 2.999402 2.346349 3.198183 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576217 3.622387 2.367177 2.465621 2.542852 16 C 5.118689 2.351972 3.637103 2.781183 2.519652 17 C 6.430666 1.350475 4.098869 4.169218 3.855521 18 C 7.167814 2.377569 3.632428 5.061063 4.858075 19 C 6.801412 3.631935 2.374575 4.892728 4.872327 20 C 5.594376 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691877 22 C 1.777457 6.772048 4.175545 2.859967 2.988189 23 C 1.683961 8.570488 6.593095 4.422902 4.384274 24 C 2.564014 8.716132 6.055161 4.890628 4.884286 25 C 3.991215 9.966867 7.060201 6.348574 6.317700 26 C 4.674589 11.078647 8.406142 7.290911 7.241852 27 C 6.054191 12.269519 9.424060 8.632744 8.573320 28 C 6.759294 12.457365 9.285533 9.123979 9.068505 29 C 6.316076 11.487715 8.091842 8.399310 8.358549 30 C 5.008441 10.211260 6.888563 7.015323 6.988472 31 C 8.183093 13.777986 10.530792 10.548826 10.485788 32 H 8.256542 5.244089 5.264749 5.581638 6.070372 33 H 4.973728 5.616377 5.501665 2.662252 3.334582 34 H 4.819453 2.565290 4.533047 2.427131 2.016440 35 H 8.181922 2.592760 4.546242 6.105210 5.843090 36 H 3.766376 6.151544 2.192006 3.379524 3.649041 37 H 2.418922 9.354838 7.662554 5.199135 5.118008 38 H 4.382275 11.125856 8.782277 7.131097 7.081366 39 H 6.740671 13.147241 10.446378 9.416148 9.348603 40 H 7.154199 11.829972 8.235433 9.035283 8.997854 41 H 4.965060 9.503301 5.958889 6.588600 6.579213 42 H 4.860186 6.199271 2.364699 3.300591 4.069527 43 H 3.849158 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001754 0.000000 10 N 15.511855 14.280512 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762249 14.289777 13 C 3.587483 2.428055 1.438852 4.647087 12.070944 14 C 4.254575 3.351779 2.457264 3.772902 11.363024 15 C 4.241032 3.171697 2.843943 4.690284 12.118146 16 C 4.074310 3.663097 3.397323 5.663932 13.037246 17 C 4.670690 4.212189 4.344182 6.740556 13.897772 18 C 5.385084 4.399611 4.830115 6.991416 13.896742 19 C 5.482843 3.973520 4.438304 6.251319 13.069939 20 C 4.930474 3.316067 3.464345 5.098639 12.192527 21 C 5.696843 4.549643 3.748415 2.375185 9.921972 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425440 7.919166 6.780234 2.307138 7.766792 24 C 8.821522 7.957400 6.966795 1.337074 6.853489 25 C 10.242473 9.258896 8.327399 2.434611 5.384533 26 C 11.234419 10.409276 9.393188 3.711245 4.830690 27 C 12.554673 11.630501 10.662992 4.853916 3.507131 28 C 12.962593 11.822417 10.977278 5.054604 2.592736 29 C 12.121262 10.829997 10.087915 4.215165 3.508693 30 C 10.751372 9.512073 8.739250 2.830716 4.830510 31 C 14.366520 13.171630 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335213 33 H 2.152434 3.232446 2.130941 6.570265 14.008896 34 H 3.911432 4.066825 3.542036 5.856372 13.249540 35 H 6.165957 5.274200 5.823967 7.946892 14.635935 36 H 6.195396 4.693338 4.159587 2.551416 9.719245 37 H 9.158192 8.824522 7.630723 3.342841 7.697703 38 H 11.077428 10.458809 9.351450 4.067990 5.631121 39 H 13.352156 12.528408 11.510776 5.817616 3.488068 40 H 12.624303 11.187258 10.554480 4.857399 3.489997 41 H 10.159971 8.781005 8.117436 2.472147 5.650419 42 H 4.212722 2.498674 2.051536 4.723194 11.907702 43 H 4.005157 3.239837 2.080967 4.567053 11.816148 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960789 3.579772 2.535645 1.560331 0.000000 16 C 4.013403 3.662139 3.533747 2.555560 1.397069 17 C 4.390361 4.605459 4.663528 3.827147 2.396801 18 C 4.761293 5.380931 5.049128 4.357652 2.798354 19 C 4.685433 5.302040 4.399898 3.860807 2.428433 20 C 4.268212 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476473 2.448848 22 C 6.764539 5.482444 3.543168 2.560520 3.652884 23 C 8.771004 7.151560 5.577884 4.719283 5.889276 24 C 8.956592 7.576194 5.636781 4.780756 5.808345 25 C 10.314487 9.001571 6.956370 6.149893 7.087219 26 C 11.416222 9.959098 8.046283 7.277192 8.302048 27 C 12.680937 11.285190 9.287809 8.539539 9.501140 28 C 12.946208 11.732360 9.571076 8.826948 9.647825 29 C 11.993235 10.939720 8.682160 7.931211 8.631929 30 C 10.652033 9.568861 7.343484 6.557381 7.297405 31 C 14.317816 13.140991 10.944352 10.222022 11.003206 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303824 3.989250 34 H 4.211271 3.435701 3.764958 2.778478 2.177673 35 H 5.501778 6.310980 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918533 2.196893 2.685070 37 H 9.609929 7.879398 6.488267 5.668369 6.855449 38 H 11.385435 9.783729 8.064717 7.316883 8.440896 39 H 13.546629 12.065773 10.154126 9.425176 10.437436 40 H 12.389347 11.489854 9.157643 8.432469 9.002093 41 H 9.953156 9.035338 6.739066 5.952742 6.552773 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728659 5.031388 4.311671 3.016705 22 C 4.563092 5.758724 6.182644 5.561407 4.329619 23 C 6.532115 7.764556 8.366098 7.890793 6.708423 24 C 6.644724 7.773830 8.148442 7.503648 6.356748 25 C 7.959620 9.009269 9.268811 8.556534 7.478119 26 C 9.097688 10.192460 10.543553 9.889093 8.792457 27 C 10.328851 11.366410 11.630129 10.927918 9.882714 28 C 10.554117 11.488317 11.586559 10.796945 9.836519 29 C 9.598421 10.460156 10.445964 9.596491 8.687405 30 C 8.264247 9.176983 9.228524 8.403124 7.431695 31 C 11.917748 12.808254 12.847288 12.034524 11.122826 32 H 4.659012 4.741061 4.937796 4.947396 4.799853 33 H 4.002627 5.102698 6.035868 6.007395 5.072399 34 H 1.083584 2.134717 3.403544 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396822 8.638365 9.317938 8.909775 7.740023 38 H 9.147314 10.311504 10.795868 10.225007 9.083894 39 H 11.220853 12.287387 12.609979 11.943568 10.882175 40 H 10.006678 10.767904 10.616756 9.708840 8.895187 41 H 7.577948 8.413642 8.353666 7.467096 6.545476 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013807 4.724605 3.018604 2.505810 1.402003 27 C 7.213751 5.983615 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213374 4.260789 2.791797 29 C 6.470821 5.549834 4.968527 3.755195 2.422233 30 C 5.104690 4.165412 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617684 5.690567 4.221598 32 H 6.510592 7.733103 9.801023 9.936308 11.272079 33 H 4.623128 5.258544 6.615677 7.218703 8.667060 34 H 3.902508 4.656011 6.332079 6.671594 8.048871 35 H 6.077656 7.197445 9.342244 9.095468 10.163667 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936739 38 H 6.192684 4.836614 2.714703 2.745029 2.168141 39 H 8.148344 6.872894 5.059975 4.653390 3.406665 40 H 6.957380 6.195743 5.915169 4.625267 3.407902 41 H 4.479240 3.779455 4.067039 2.667047 2.150892 42 H 2.683730 3.844828 6.018361 5.834057 7.026517 43 H 2.807704 3.485159 5.165457 5.367760 6.687013 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432875 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408574 13.654676 13.866743 12.866703 11.541201 33 H 9.511134 10.867281 11.431673 10.748715 9.377161 34 H 9.074200 10.359406 10.722532 9.878789 8.525091 35 H 11.442619 12.489476 12.391753 11.227119 10.057545 36 H 6.242354 7.315908 7.307088 6.222028 4.923220 37 H 2.882104 4.213781 5.257478 5.297872 4.309594 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149974 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195441 9.350654 9.489289 8.506239 7.223131 43 H 7.652334 8.913460 9.310316 8.542247 7.219743 31 32 33 34 35 31 C 0.000000 32 H 15.222953 0.000000 33 H 12.852152 4.165194 0.000000 34 H 12.112683 4.939347 3.522760 0.000000 35 H 13.614114 5.502501 6.990158 4.269307 0.000000 36 H 8.624415 6.675388 5.406657 4.531693 5.891597 37 H 6.588729 10.657344 7.237536 7.089494 10.281847 38 H 4.579076 12.411746 9.230595 8.997871 11.724185 39 H 2.671528 14.541428 11.582243 11.184826 13.475225 40 H 2.673431 13.209108 11.385901 10.386349 11.338259 41 H 4.595686 10.793435 8.954212 7.951979 9.161644 42 H 10.813015 4.593840 3.831037 4.508140 6.114881 43 H 10.687083 5.155831 2.775994 4.419580 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592414 2.217703 0.000000 39 H 8.315416 4.660122 2.455899 0.000000 40 H 6.552545 6.323065 4.965310 4.308327 0.000000 41 H 4.121696 4.793257 4.305498 4.963714 2.482560 42 H 2.687706 6.989972 8.340586 10.266235 8.872773 43 H 3.385897 5.986706 7.573415 9.713252 9.105298 41 42 43 41 H 0.000000 42 H 6.523178 0.000000 43 H 6.749106 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400436 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652834522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205177240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000010 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2065 656. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2975 2943. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000366 -0.000000106 -0.000000430 2 9 -0.000000086 0.000001192 0.000000021 3 9 0.000000357 0.000000039 0.000000236 4 8 -0.000000296 0.000000158 -0.000000234 5 1 -0.000000367 0.000000349 -0.000000234 6 7 -0.000000304 0.000000241 -0.000000218 7 7 0.000000060 0.000000117 0.000000059 8 7 -0.000000096 -0.000000005 -0.000000078 9 7 0.000000012 0.000000031 0.000000075 10 7 0.000000365 -0.000000821 0.000000257 11 6 -0.000000064 0.000000224 -0.000000045 12 6 -0.000000321 0.000000092 -0.000000233 13 6 -0.000000042 -0.000000141 -0.000000037 14 6 -0.000000012 0.000000022 -0.000000167 15 6 -0.000000016 0.000000665 -0.000000025 16 6 -0.000000098 0.000000620 -0.000000023 17 6 0.000000077 0.000000970 0.000000076 18 6 0.000000467 0.000001318 0.000000457 19 6 0.000000442 -0.000000292 0.000000441 20 6 0.000000244 0.000000839 0.000000144 21 6 0.000000089 0.000000086 -0.000000105 22 6 -0.000000079 -0.000000281 -0.000000101 23 6 -0.000000380 -0.000000249 -0.000000160 24 6 -0.000000137 -0.000000481 0.000000095 25 6 -0.000000006 -0.000000380 -0.000000047 26 6 -0.000000159 -0.000000538 -0.000000118 27 6 -0.000000062 -0.000000617 -0.000000074 28 6 0.000000187 -0.000000620 0.000000114 29 6 0.000000333 -0.000000513 0.000000258 30 6 0.000000233 -0.000000379 0.000000178 31 6 0.000000309 -0.000000764 0.000000106 32 1 0.000000017 0.000000334 0.000000035 33 1 -0.000000485 0.000000041 -0.000000359 34 1 -0.000000271 0.000000652 -0.000000168 35 1 0.000000362 0.000001093 0.000000351 36 1 0.000000230 0.000000059 0.000000195 37 1 -0.000000512 -0.000000365 -0.000000365 38 1 -0.000000348 -0.000000580 -0.000000301 39 1 -0.000000179 -0.000000753 -0.000000180 40 1 0.000000541 -0.000000484 0.000000367 41 1 0.000000363 -0.000000271 0.000000235 42 1 0.000000148 -0.000000180 0.000000112 43 1 -0.000000150 -0.000000321 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001318 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000070 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 43 DE= -1.14D-11 DEPred=-2.08D-12 R= 5.47D+00 Trust test= 5.47D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00031 0.00283 0.00547 0.00674 0.01126 Eigenvalues --- 0.01295 0.01455 0.01566 0.01575 0.01796 Eigenvalues --- 0.01825 0.01853 0.01887 0.02017 0.02062 Eigenvalues --- 0.02097 0.02105 0.02125 0.02129 0.02165 Eigenvalues --- 0.02168 0.02182 0.02196 0.02202 0.02251 Eigenvalues --- 0.02279 0.02364 0.02438 0.02453 0.02473 Eigenvalues --- 0.02569 0.04038 0.04631 0.05382 0.05520 Eigenvalues --- 0.05709 0.06553 0.06604 0.07315 0.07360 Eigenvalues --- 0.07848 0.08444 0.09172 0.11715 0.12853 Eigenvalues --- 0.15224 0.15623 0.15860 0.15904 0.15968 Eigenvalues --- 0.15999 0.16002 0.16006 0.16020 0.16092 Eigenvalues --- 0.16139 0.16573 0.18948 0.21264 0.22019 Eigenvalues --- 0.22899 0.23059 0.23405 0.23696 0.23907 Eigenvalues --- 0.24063 0.24559 0.24735 0.24818 0.24963 Eigenvalues --- 0.25094 0.25510 0.25880 0.26023 0.26366 Eigenvalues --- 0.27084 0.29576 0.32579 0.33916 0.34397 Eigenvalues --- 0.34534 0.34911 0.34997 0.35271 0.35295 Eigenvalues --- 0.35312 0.35386 0.35413 0.35584 0.35771 Eigenvalues --- 0.35899 0.36136 0.36438 0.37172 0.40186 Eigenvalues --- 0.40981 0.41351 0.41466 0.41790 0.42353 Eigenvalues --- 0.43708 0.43939 0.44725 0.44895 0.45438 Eigenvalues --- 0.45869 0.46551 0.46598 0.46972 0.48361 Eigenvalues --- 0.48815 0.51449 0.52217 0.52442 0.53078 Eigenvalues --- 0.53615 0.54114 0.55191 0.56543 0.57444 Eigenvalues --- 0.60024 0.67396 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.60500943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61211 0.38789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 -0.00000 0.00000 0.00000 3.35891 R2 3.18223 0.00000 -0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 -0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 -0.00000 0.00000 -0.00000 1.82755 R6 2.66601 -0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 -0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 -0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 -0.00000 0.00000 0.00000 2.53752 R14 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 -0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 0.00000 -0.00000 0.00000 0.00000 2.05535 R20 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R21 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 0.00000 -0.00000 0.00000 0.00000 2.79013 R23 2.64008 0.00000 -0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 -0.00000 0.00000 0.00000 2.62395 R26 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64152 -0.00000 -0.00000 0.00000 0.00000 2.64152 R28 2.61781 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R29 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 -0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65699 0.00000 0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 0.00000 0.00000 0.00000 0.00000 2.77641 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R38 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 -0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 -0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 -0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 0.00000 1.78474 A5 1.91694 0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 -0.00000 -0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 0.00000 0.00000 0.00000 0.00000 1.95547 A9 2.01094 -0.00000 -0.00000 0.00000 -0.00000 2.01094 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21983 0.00000 -0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A17 1.91700 0.00000 -0.00000 0.00000 0.00000 1.91700 A18 1.92903 -0.00000 0.00000 -0.00000 0.00000 1.92903 A19 1.89000 0.00000 -0.00000 -0.00000 -0.00000 1.89000 A20 1.91760 0.00000 -0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 -0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 -0.00000 -0.00000 -0.00000 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0.00000 2.10860 A60 2.07085 0.00000 -0.00000 0.00000 -0.00000 2.07085 A61 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 0.00000 -0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 0.00000 -0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A66 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A67 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A68 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10269 A70 2.10483 -0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 0.00000 -0.00000 -0.00000 -0.00000 2.07933 A72 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D2 3.07565 0.00000 0.00000 0.00000 0.00000 3.07565 D3 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D4 3.13051 -0.00000 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0.00000 0.00000 -3.12093 D41 1.93261 0.00000 0.00000 0.00000 0.00000 1.93261 D42 -1.10336 0.00000 0.00000 0.00000 0.00000 -1.10336 D43 -2.24560 0.00000 0.00000 0.00000 0.00000 -2.24560 D44 1.00162 0.00000 0.00000 0.00000 0.00000 1.00162 D45 0.14456 -0.00000 -0.00000 -0.00000 -0.00000 0.14456 D46 -3.00573 -0.00000 -0.00000 -0.00000 -0.00000 -3.00573 D47 -1.89590 -0.00000 -0.00000 -0.00000 -0.00000 -1.89590 D48 1.23700 -0.00000 -0.00000 -0.00000 -0.00000 1.23700 D49 2.30306 -0.00000 -0.00000 -0.00000 -0.00000 2.30306 D50 -0.84723 -0.00000 -0.00000 -0.00000 -0.00000 -0.84723 D51 -3.06587 -0.00000 -0.00000 0.00000 0.00000 -3.06587 D52 0.01332 -0.00000 -0.00000 -0.00000 -0.00000 0.01332 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05303 -0.00000 -0.00000 -0.00000 -0.00000 3.05303 D55 0.01775 0.00000 0.00000 0.00000 0.00000 0.01775 D56 3.10878 -0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 0.00000 0.00000 0.00000 0.00000 -3.01934 D58 0.07169 -0.00000 0.00000 -0.00000 -0.00000 0.07169 D59 3.13627 0.00000 -0.00000 0.00000 0.00000 3.13627 D60 -0.04828 -0.00000 -0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 0.00000 0.00000 0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 -0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 -0.00000 0.00000 0.00000 0.00000 0.07897 D65 0.08004 0.00000 0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 -0.00000 -0.00000 -0.00000 -0.03511 D68 3.06190 -0.00000 -0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 -0.00000 0.00000 0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 0.00000 0.00000 0.06241 D72 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D73 -3.07062 -0.00000 -0.00000 0.00000 0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00559 0.00000 -0.00000 -0.00000 -0.00000 0.00559 D76 3.13506 -0.00000 0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 0.00000 -0.00000 0.00000 -0.00000 -3.12234 D78 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D79 -3.01312 -0.00000 -0.00000 -0.00000 -0.00000 -3.01313 D80 0.12584 -0.00000 -0.00000 0.00000 -0.00000 0.12584 D81 0.14125 -0.00000 -0.00000 0.00000 -0.00000 0.14124 D82 -3.00297 -0.00000 -0.00000 0.00000 -0.00000 -3.00298 D83 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D84 0.01133 -0.00000 -0.00000 0.00000 -0.00000 0.01133 D85 0.00356 0.00000 -0.00000 0.00000 -0.00000 0.00356 D86 -3.12763 -0.00000 -0.00000 -0.00000 -0.00000 -3.12763 D87 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.12998 0.00000 0.00000 0.00000 0.00000 3.12998 D94 -0.00809 0.00000 0.00000 -0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 0.00000 0.00000 0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 0.00000 -0.00000 0.00000 0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.622361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180972 5.337365 7.760750 2 9 0 -0.066048 7.398023 1.235350 3 9 0 2.942132 10.139563 4.857011 4 8 0 2.666547 5.910046 5.075318 5 1 0 1.718451 5.731036 5.009367 6 7 0 4.865243 6.191050 1.580664 7 7 0 4.824037 8.209605 2.602574 8 7 0 4.673336 7.214977 3.505131 9 7 0 1.850565 7.717910 8.777709 10 7 0 -0.032899 9.146875 15.999019 11 6 0 4.938482 7.543811 1.468212 12 6 0 4.689370 6.023496 2.878712 13 6 0 4.376281 7.505372 4.882710 14 6 0 2.866139 7.303584 5.167760 15 6 0 2.033758 8.086836 4.105548 16 6 0 1.298553 7.379794 3.150893 17 6 0 0.637118 8.089818 2.157717 18 6 0 0.641437 9.487206 2.122826 19 6 0 1.402854 10.180574 3.049375 20 6 0 2.095890 9.476664 3.998304 21 6 0 2.500628 7.834315 6.496180 22 6 0 2.165110 7.109387 7.622777 23 6 0 1.772515 5.494020 9.386895 24 6 0 1.638499 6.841582 9.765051 25 6 0 1.282363 7.313066 11.110214 26 6 0 1.203047 6.432959 12.198669 27 6 0 0.863866 6.900461 13.459451 28 6 0 0.600375 8.264755 13.644639 29 6 0 0.679545 9.154802 12.563428 30 6 0 1.019057 8.676810 11.307937 31 6 0 0.251181 8.751057 14.943063 32 1 0 5.088376 8.053127 0.525964 33 1 0 4.570779 5.088821 3.405863 34 1 0 1.273477 6.296791 3.125767 35 1 0 0.008740 9.985252 1.387182 36 1 0 2.498172 8.912172 6.618064 37 1 0 1.633481 4.615551 10.003610 38 1 0 1.414437 5.376053 12.075292 39 1 0 0.805032 6.217795 14.300496 40 1 0 0.474223 10.209560 12.713657 41 1 0 1.082890 9.354794 10.463767 42 1 0 4.666254 8.535893 5.074822 43 1 0 4.940731 6.833374 5.533259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202517 0.000000 3 F 5.663230 5.448084 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817625 4.495163 4.577742 0.967099 0.000000 6 N 6.791727 5.088581 5.479376 4.138337 4.676529 7 N 6.468566 5.142071 3.514085 4.007143 4.645495 8 N 5.277082 5.258058 3.657575 2.862784 3.632651 9 N 2.609669 7.788640 4.735799 4.200227 4.262103 10 N 9.342520 14.866927 11.574998 11.708601 11.640775 11 C 7.215837 5.012065 4.712463 4.565314 5.118060 12 C 5.531467 5.215742 4.889634 2.988270 3.667640 13 C 4.219330 5.748830 2.999402 2.346349 3.198183 14 C 3.325518 4.906168 2.853965 1.410791 1.953250 15 C 4.576217 3.622387 2.367177 2.465621 2.542853 16 C 5.118687 2.351972 3.637103 2.781183 2.519652 17 C 6.430665 1.350475 4.098869 4.169218 3.855521 18 C 7.167813 2.377569 3.632428 5.061063 4.858075 19 C 6.801411 3.631934 2.374575 4.892727 4.872326 20 C 5.594376 4.077823 1.375841 3.769135 3.898005 21 C 2.817105 5.869796 2.862860 2.397747 2.691876 22 C 1.777457 6.772046 4.175547 2.859967 2.988188 23 C 1.683962 8.570486 6.593097 4.422903 4.384273 24 C 2.564014 8.716129 6.055163 4.890628 4.884285 25 C 3.991216 9.966863 7.060203 6.348575 6.317699 26 C 4.674589 11.078642 8.406144 7.290912 7.241850 27 C 6.054191 12.269513 9.424062 8.632745 8.573318 28 C 6.759294 12.457359 9.285534 9.123979 9.068503 29 C 6.316076 11.487712 8.091842 8.399310 8.358548 30 C 5.008441 10.211257 6.888564 7.015323 6.988471 31 C 8.183093 13.777980 10.530793 10.548827 10.485787 32 H 8.256543 5.244090 5.264746 5.581637 6.070372 33 H 4.973730 5.616378 5.501665 2.662252 3.334583 34 H 4.819451 2.565290 4.533047 2.427131 2.016440 35 H 8.181920 2.592760 4.546242 6.105211 5.843090 36 H 3.766377 6.151543 2.192007 3.379524 3.649041 37 H 2.418922 9.354835 7.662556 5.199136 5.118006 38 H 4.382276 11.125849 8.782281 7.131098 7.081364 39 H 6.740671 13.147234 10.446381 9.416149 9.348601 40 H 7.154199 11.829969 8.235433 9.035283 8.997853 41 H 4.965060 9.503299 5.958889 6.588600 6.579213 42 H 4.860187 6.199272 2.364699 3.300591 4.069527 43 H 3.849160 6.622589 3.922065 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950915 6.871361 6.001755 0.000000 10 N 15.511856 14.280513 13.489927 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936895 15.441141 12 C 1.320581 2.207592 1.346211 6.762250 14.289779 13 C 3.587483 2.428055 1.438852 4.647089 12.070946 14 C 4.254575 3.351779 2.457264 3.772902 11.363024 15 C 4.241032 3.171697 2.843943 4.690283 12.118144 16 C 4.074311 3.663097 3.397324 5.663930 13.037243 17 C 4.670690 4.212189 4.344183 6.740554 13.897767 18 C 5.385084 4.399610 4.830115 6.991414 13.896737 19 C 5.482841 3.973518 4.438303 6.251318 13.069935 20 C 4.930473 3.316065 3.464344 5.098639 12.192525 21 C 5.696843 4.549642 3.748415 2.375186 9.921972 22 C 6.681407 5.786434 4.822588 1.342798 8.896293 23 C 8.425442 7.919167 6.780237 2.307138 7.766792 24 C 8.821523 7.957401 6.966797 1.337075 6.853489 25 C 10.242474 9.258897 8.327401 2.434611 5.384533 26 C 11.234421 10.409279 9.393192 3.711245 4.830690 27 C 12.554675 11.630503 10.662996 4.853916 3.507131 28 C 12.962594 11.822419 10.977280 5.054604 2.592736 29 C 12.121262 10.829997 10.087915 4.215164 3.508693 30 C 10.751372 9.512072 8.739251 2.830715 4.830510 31 C 14.366521 13.171631 12.358855 6.452675 1.162935 32 H 2.151630 2.099207 3.122530 8.870575 16.335213 33 H 2.152434 3.232446 2.130941 6.570266 14.008898 34 H 3.911434 4.066825 3.542037 5.856369 13.249537 35 H 6.165958 5.274201 5.823968 7.946890 14.635929 36 H 6.195396 4.693337 4.159587 2.551416 9.719245 37 H 9.158194 8.824524 7.630725 3.342842 7.697704 38 H 11.077432 10.458813 9.351455 4.067991 5.631121 39 H 13.352159 12.528412 11.510780 5.817616 3.488068 40 H 12.624302 11.187256 10.554479 4.857398 3.489997 41 H 10.159970 8.781002 8.117434 2.472146 5.650419 42 H 4.212722 2.498674 2.051536 4.723195 11.907704 43 H 4.005157 3.239837 2.080967 4.567055 11.816151 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194141 1.550000 0.000000 15 C 3.960788 3.579773 2.535645 1.560332 0.000000 16 C 4.013403 3.662140 3.533748 2.555560 1.397069 17 C 4.390361 4.605460 4.663529 3.827147 2.396802 18 C 4.761293 5.380931 5.049128 4.357652 2.798354 19 C 4.685431 5.302038 4.399897 3.860807 2.428432 20 C 4.268210 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495910 1.476473 2.448848 22 C 6.764540 5.482445 3.543169 2.560520 3.652884 23 C 8.771006 7.151562 5.577887 4.719284 5.889276 24 C 8.956594 7.576196 5.636783 4.780757 5.808344 25 C 10.314488 9.001573 6.956372 6.149894 7.087218 26 C 11.416224 9.959101 8.046287 7.277193 8.302047 27 C 12.680939 11.285193 9.287813 8.539540 9.501138 28 C 12.946209 11.732362 9.571078 8.826949 9.647824 29 C 11.993234 10.939721 8.682160 7.931211 8.631927 30 C 10.652032 9.568862 7.343485 6.557381 7.297404 31 C 14.317816 13.140993 10.944354 10.222022 11.003204 32 H 1.081528 3.132736 4.448410 5.200618 4.705874 33 H 3.149075 1.079615 2.838771 3.303824 3.989251 34 H 4.211272 3.435703 3.764958 2.778478 2.177673 35 H 5.501778 6.310981 6.119146 5.445076 3.885126 36 H 5.860760 5.208508 2.918533 2.196893 2.685070 37 H 9.609931 7.879400 6.488269 5.668370 6.855449 38 H 11.385439 9.783734 8.064722 7.316885 8.440895 39 H 13.546633 12.065778 10.154131 9.425178 10.437435 40 H 12.389345 11.489854 9.157643 8.432468 9.002091 41 H 9.953154 9.035337 6.739064 5.952741 6.552772 42 H 3.750464 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158383 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804559 2.398471 1.385283 0.000000 20 C 2.398066 2.727475 2.373386 1.369764 0.000000 21 C 3.583646 4.728658 5.031388 4.311670 3.016705 22 C 4.563090 5.758723 6.182643 5.561406 4.329619 23 C 6.532114 7.764554 8.366097 7.890792 6.708423 24 C 6.644722 7.773827 8.148440 7.503646 6.356748 25 C 7.959617 9.009266 9.268809 8.556532 7.478118 26 C 9.097685 10.192456 10.543550 9.889091 8.792457 27 C 10.328847 11.366405 11.630124 10.927915 9.882713 28 C 10.554114 11.488313 11.586555 10.796942 9.836518 29 C 9.598419 10.460153 10.445961 9.596488 8.687403 30 C 8.264245 9.176980 9.228522 8.403122 7.431694 31 C 11.917745 12.808250 12.847284 12.034521 11.122824 32 H 4.659012 4.741061 4.937795 4.947394 4.799852 33 H 4.002628 5.102699 6.035869 6.007394 5.072399 34 H 1.083584 2.134717 3.403544 3.886688 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396820 8.638362 9.317936 8.909773 7.740023 38 H 9.147311 10.311500 10.795864 10.225005 9.083894 39 H 11.220849 12.287381 12.609975 11.943565 10.882174 40 H 10.006676 10.767902 10.616753 9.708838 8.895185 41 H 7.577946 8.413640 8.353665 7.467095 6.545475 42 H 4.047158 4.994239 5.081185 4.178181 2.941210 43 H 4.386309 5.611953 6.095721 5.467175 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789903 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013808 4.724606 3.018604 2.505810 1.402003 27 C 7.213752 5.983615 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213374 4.260789 2.791797 29 C 6.470821 5.549833 4.968527 3.755195 2.422233 30 C 5.104690 4.165412 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617685 5.690567 4.221598 32 H 6.510592 7.733104 9.801024 9.936309 11.272079 33 H 4.623129 5.258545 6.615679 7.218705 8.667062 34 H 3.902507 4.656010 6.332077 6.671592 8.048868 35 H 6.077656 7.197443 9.342242 9.095465 10.163663 36 H 1.084729 2.090553 4.458337 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936740 38 H 6.192685 4.836615 2.714703 2.745030 2.168142 39 H 8.148345 6.872894 5.059975 4.653390 3.406665 40 H 6.957379 6.195742 5.915169 4.625267 3.407902 41 H 4.479239 3.779454 4.067040 2.667047 2.150892 42 H 2.683730 3.844829 6.018363 5.834059 7.026519 43 H 2.807705 3.485160 5.165460 5.367763 6.687017 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432875 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408576 13.654678 13.866744 12.866702 11.541200 33 H 9.511138 10.867285 11.431675 10.748716 9.377162 34 H 9.074197 10.359403 10.722529 9.878786 8.525088 35 H 11.442614 12.489470 12.391748 11.227115 10.057542 36 H 6.242355 7.315908 7.307088 6.222027 4.923219 37 H 2.882104 4.213782 5.257479 5.297872 4.309595 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149974 1.084828 2.159184 3.414551 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195445 9.350657 9.489291 8.506240 7.223131 43 H 7.652340 8.913465 9.310319 8.542249 7.219744 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852155 4.165194 0.000000 34 H 12.112679 4.939347 3.522762 0.000000 35 H 13.614108 5.502500 6.990159 4.269308 0.000000 36 H 8.624415 6.675388 5.406658 4.531693 5.891597 37 H 6.588730 10.657346 7.237539 7.089492 10.281844 38 H 4.579076 12.411750 9.230600 8.997867 11.724180 39 H 2.671528 14.541431 11.582247 11.184822 13.475218 40 H 2.673431 13.209106 11.385902 10.386347 11.338255 41 H 4.595686 10.793433 8.954211 7.951978 9.161642 42 H 10.813017 4.593840 3.831037 4.508141 6.114882 43 H 10.687086 5.155832 2.775993 4.419581 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592416 2.217703 0.000000 39 H 8.315416 4.660122 2.455899 0.000000 40 H 6.552544 6.323066 4.965310 4.308327 0.000000 41 H 4.121695 4.793257 4.305498 4.963714 2.482560 42 H 2.687706 6.989975 8.340592 10.266239 8.872772 43 H 3.385897 5.986709 7.573423 9.713259 9.105298 41 42 43 41 H 0.000000 42 H 6.523176 0.000000 43 H 6.749104 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400435 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652680512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205023238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000005 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2439 2192. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000422 -0.000000099 -0.000000180 2 9 -0.000000105 0.000001135 -0.000000032 3 9 0.000000502 0.000000186 0.000000416 4 8 -0.000000328 0.000000185 -0.000000232 5 1 -0.000000351 0.000000330 -0.000000254 6 7 -0.000000296 0.000000252 -0.000000249 7 7 0.000000081 0.000000105 0.000000061 8 7 -0.000000111 0.000000002 -0.000000101 9 7 0.000000047 -0.000000319 0.000000065 10 7 0.000000381 -0.000000838 0.000000214 11 6 -0.000000066 0.000000208 -0.000000039 12 6 -0.000000324 0.000000103 -0.000000205 13 6 -0.000000041 -0.000000121 0.000000012 14 6 -0.000000121 0.000000102 -0.000000040 15 6 0.000000147 0.000000208 0.000000191 16 6 -0.000000064 0.000000664 -0.000000037 17 6 0.000000020 0.000000913 0.000000081 18 6 0.000000198 0.000000685 0.000000168 19 6 0.000000424 0.000001200 0.000000321 20 6 0.000000324 0.000000208 0.000000295 21 6 0.000000003 -0.000000036 0.000000158 22 6 -0.000000069 -0.000000051 -0.000000084 23 6 -0.000000335 -0.000000250 -0.000000397 24 6 -0.000000085 -0.000000182 -0.000000219 25 6 -0.000000002 -0.000000417 -0.000000043 26 6 -0.000000143 -0.000000534 -0.000000194 27 6 -0.000000049 -0.000000678 -0.000000078 28 6 0.000000205 -0.000000658 0.000000074 29 6 0.000000336 -0.000000464 0.000000196 30 6 0.000000250 -0.000000423 0.000000128 31 6 0.000000259 -0.000000701 0.000000272 32 1 0.000000020 0.000000335 0.000000030 33 1 -0.000000489 0.000000040 -0.000000360 34 1 -0.000000276 0.000000678 -0.000000163 35 1 0.000000370 0.000001150 0.000000329 36 1 0.000000237 -0.000000059 0.000000166 37 1 -0.000000491 -0.000000280 -0.000000422 38 1 -0.000000339 -0.000000545 -0.000000284 39 1 -0.000000163 -0.000000751 -0.000000158 40 1 0.000000519 -0.000000473 0.000000376 41 1 0.000000342 -0.000000293 0.000000264 42 1 0.000000155 -0.000000208 0.000000093 43 1 -0.000000148 -0.000000308 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001200 RMS 0.000000357 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 0.000000046 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 44 DE= -1.23D-11 DEPred=-2.62D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00033 0.00277 0.00548 0.00690 0.01121 Eigenvalues --- 0.01294 0.01449 0.01563 0.01574 0.01796 Eigenvalues --- 0.01819 0.01839 0.01882 0.02015 0.02062 Eigenvalues --- 0.02095 0.02101 0.02125 0.02129 0.02166 Eigenvalues --- 0.02167 0.02181 0.02196 0.02201 0.02240 Eigenvalues --- 0.02276 0.02363 0.02438 0.02454 0.02476 Eigenvalues --- 0.02569 0.04028 0.04634 0.05384 0.05507 Eigenvalues --- 0.05705 0.06541 0.06611 0.07313 0.07349 Eigenvalues --- 0.07865 0.08444 0.09177 0.11767 0.12795 Eigenvalues --- 0.15141 0.15590 0.15850 0.15909 0.15967 Eigenvalues --- 0.15999 0.16002 0.16007 0.16024 0.16090 Eigenvalues --- 0.16130 0.16557 0.18794 0.21279 0.22016 Eigenvalues --- 0.22913 0.23064 0.23408 0.23691 0.23911 Eigenvalues --- 0.24067 0.24529 0.24729 0.24845 0.24962 Eigenvalues --- 0.25073 0.25514 0.25879 0.26012 0.26366 Eigenvalues --- 0.27065 0.29580 0.32582 0.34007 0.34392 Eigenvalues --- 0.34520 0.34912 0.35009 0.35275 0.35292 Eigenvalues --- 0.35312 0.35388 0.35417 0.35582 0.35762 Eigenvalues --- 0.35902 0.36136 0.36424 0.37192 0.40188 Eigenvalues --- 0.40986 0.41347 0.41505 0.41763 0.42354 Eigenvalues --- 0.43721 0.43845 0.44711 0.44873 0.45436 Eigenvalues --- 0.45862 0.46507 0.46596 0.46964 0.48447 Eigenvalues --- 0.48686 0.51406 0.52214 0.52465 0.53070 Eigenvalues --- 0.53618 0.54101 0.55221 0.56471 0.57281 Eigenvalues --- 0.60021 0.67180 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.81074009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39843 0.60157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 -0.00000 0.00000 -0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 0.00000 -0.00000 3.18223 R3 2.55203 0.00000 0.00000 -0.00000 0.00000 2.55203 R4 2.59996 0.00000 0.00000 -0.00000 0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 -0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 -0.00000 0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 0.00000 -0.00000 2.54397 R12 2.71904 0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 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2.60982 R32 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 0.00000 -0.00000 0.00000 2.65699 R34 2.04525 -0.00000 -0.00000 0.00000 -0.00000 2.04525 R35 2.77641 -0.00000 -0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R38 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R39 2.05012 -0.00000 -0.00000 0.00000 0.00000 2.05012 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 0.00000 -0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R46 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 -0.00000 0.00000 -0.00000 1.55085 A2 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 -0.00000 -0.00000 0.00000 -0.00000 1.78723 A4 1.78474 0.00000 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1.95601 A23 1.95951 0.00000 -0.00000 0.00000 -0.00000 1.95951 A24 1.90625 -0.00000 -0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 -0.00000 -0.00000 0.00000 -0.00000 1.93891 A26 1.87548 -0.00000 0.00000 -0.00000 0.00000 1.87548 A27 2.08503 0.00000 0.00000 -0.00000 0.00000 2.08503 A28 2.12770 -0.00000 0.00000 -0.00000 0.00000 2.12770 A29 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 A30 2.07220 0.00000 -0.00000 0.00000 0.00000 2.07220 A31 2.13393 -0.00000 0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A33 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 A34 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A35 2.12653 0.00000 0.00000 -0.00000 0.00000 2.12653 A36 2.07758 0.00000 0.00000 -0.00000 0.00000 2.07758 A37 2.06184 -0.00000 -0.00000 0.00000 -0.00000 2.06184 A38 2.14293 -0.00000 -0.00000 0.00000 0.00000 2.14293 A39 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A40 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 A41 2.08976 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3.13051 0.00000 -0.00000 -0.00000 -0.00000 3.13051 D5 -2.88256 0.00000 0.00000 -0.00000 -0.00000 -2.88256 D6 -0.81797 -0.00000 0.00000 -0.00000 -0.00000 -0.81797 D7 1.29486 0.00000 0.00000 -0.00000 -0.00000 1.29486 D8 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D9 3.13565 -0.00000 -0.00000 0.00000 -0.00000 3.13565 D10 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D11 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 0.00000 0.00000 -0.00000 0.00000 -0.01169 D13 -3.03066 -0.00000 -0.00000 0.00000 -0.00000 -3.03066 D14 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D15 -3.12732 0.00000 -0.00000 0.00000 0.00000 -3.12732 D16 0.01488 -0.00000 -0.00000 0.00000 -0.00000 0.01488 D17 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D18 3.02142 0.00000 0.00000 -0.00000 0.00000 3.02142 D19 -0.11988 0.00000 0.00000 -0.00000 0.00000 -0.11988 D20 1.75473 0.00000 0.00000 -0.00000 0.00000 1.75473 D21 -0.35516 0.00000 0.00000 -0.00000 0.00000 -0.35516 D22 -2.44390 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0.00000 -0.00000 0.00000 -0.00000 -3.12093 D41 1.93261 -0.00000 -0.00000 -0.00000 -0.00000 1.93261 D42 -1.10336 -0.00000 -0.00000 0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 -0.00000 0.00000 -0.00000 -2.24560 D44 1.00162 -0.00000 -0.00000 0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 0.00000 0.00000 0.14456 D46 -3.00573 0.00000 0.00000 0.00000 0.00000 -3.00573 D47 -1.89590 0.00000 0.00000 0.00000 0.00000 -1.89590 D48 1.23700 0.00000 0.00000 0.00000 0.00000 1.23700 D49 2.30306 0.00000 0.00000 0.00000 0.00000 2.30306 D50 -0.84723 0.00000 0.00000 0.00000 0.00000 -0.84723 D51 -3.06587 0.00000 -0.00000 0.00000 0.00000 -3.06587 D52 0.01332 0.00000 0.00000 0.00000 0.00000 0.01332 D53 -0.02616 0.00000 -0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 0.00000 0.00000 -0.00000 0.00000 3.05303 D55 0.01775 -0.00000 -0.00000 0.00000 0.00000 0.01775 D56 3.10878 -0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 -0.00000 -0.00000 0.00000 0.00000 -3.01934 D58 0.07169 -0.00000 0.00000 0.00000 0.00000 0.07169 D59 3.13627 -0.00000 -0.00000 0.00000 0.00000 3.13627 D60 -0.04828 0.00000 0.00000 -0.00000 0.00000 -0.04828 D61 0.05496 -0.00000 -0.00000 0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 -0.00000 0.00000 -0.00000 0.07897 D65 0.08004 -0.00000 -0.00000 0.00000 -0.00000 0.08004 D66 -3.01905 -0.00000 -0.00000 0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 -0.00000 0.00000 -0.03511 D68 3.06190 0.00000 0.00000 -0.00000 0.00000 3.06190 D69 3.04943 0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 -0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 0.00000 -0.00000 0.06241 D72 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 -0.00000 0.00000 -0.00000 -3.07062 D74 0.00853 0.00000 -0.00000 0.00000 -0.00000 0.00853 D75 0.00559 -0.00000 0.00000 0.00000 0.00000 0.00559 D76 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D77 -3.12234 -0.00000 0.00000 0.00000 0.00000 -3.12234 D78 0.00713 0.00000 0.00000 -0.00000 0.00000 0.00713 D79 -3.01313 0.00000 0.00000 -0.00000 0.00000 -3.01313 D80 0.12584 0.00000 0.00000 -0.00000 0.00000 0.12584 D81 0.14124 0.00000 0.00000 -0.00000 0.00000 0.14125 D82 -3.00298 0.00000 0.00000 -0.00000 0.00000 -3.00297 D83 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D84 0.01133 0.00000 0.00000 -0.00000 0.00000 0.01133 D85 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D86 -3.12763 0.00000 0.00000 -0.00000 0.00000 -3.12763 D87 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D88 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D89 -0.00333 -0.00000 -0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.12998 -0.00000 -0.00000 0.00000 -0.00000 3.12998 D94 -0.00809 -0.00000 -0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 0.00000 -0.00000 0.00000 -3.14088 D97 3.13712 -0.00000 -0.00000 0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 -0.00000 0.00000 0.00000 0.00119 D100 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13928 0.00000 0.00000 -0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 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=-6.974098D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180970 5.337365 7.760750 2 9 0 -0.066046 7.398024 1.235347 3 9 0 2.942131 10.139563 4.857012 4 8 0 2.666545 5.910046 5.075317 5 1 0 1.718449 5.731036 5.009367 6 7 0 4.865244 6.191049 1.580665 7 7 0 4.824038 8.209604 2.602575 8 7 0 4.673336 7.214976 3.505132 9 7 0 1.850564 7.717910 8.777709 10 7 0 -0.032897 9.146875 15.999020 11 6 0 4.938483 7.543810 1.468213 12 6 0 4.689369 6.023495 2.878713 13 6 0 4.376280 7.505371 4.882711 14 6 0 2.866138 7.303584 5.167760 15 6 0 2.033758 8.086836 4.105547 16 6 0 1.298553 7.379794 3.150891 17 6 0 0.637120 8.089819 2.157715 18 6 0 0.641438 9.487207 2.122824 19 6 0 1.402855 10.180574 3.049374 20 6 0 2.095890 9.476665 3.998303 21 6 0 2.500626 7.834315 6.496180 22 6 0 2.165109 7.109388 7.622777 23 6 0 1.772514 5.494020 9.386895 24 6 0 1.638498 6.841582 9.765051 25 6 0 1.282363 7.313066 11.110214 26 6 0 1.203050 6.432959 12.198669 27 6 0 0.863870 6.900461 13.459452 28 6 0 0.600377 8.264755 13.644640 29 6 0 0.679542 9.154801 12.563428 30 6 0 1.019054 8.676810 11.307937 31 6 0 0.251183 8.751057 14.943064 32 1 0 5.088378 8.053126 0.525965 33 1 0 4.570778 5.088821 3.405864 34 1 0 1.273477 6.296792 3.125765 35 1 0 0.008742 9.985254 1.387179 36 1 0 2.498171 8.912172 6.618064 37 1 0 1.633480 4.615551 10.003610 38 1 0 1.414443 5.376054 12.075293 39 1 0 0.805039 6.217795 14.300497 40 1 0 0.474218 10.209559 12.713656 41 1 0 1.082885 9.354793 10.463767 42 1 0 4.666253 8.535892 5.074823 43 1 0 4.940729 6.833373 5.533260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202518 0.000000 3 F 5.663229 5.448084 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817625 4.495163 4.577741 0.967099 0.000000 6 N 6.791726 5.088580 5.479377 4.138337 4.676529 7 N 6.468565 5.142071 3.514086 4.007144 4.645496 8 N 5.277082 5.258057 3.657576 2.862784 3.632652 9 N 2.609669 7.788642 4.735799 4.200227 4.262104 10 N 9.342520 14.866930 11.574998 11.708601 11.640775 11 C 7.215837 5.012065 4.712464 4.565314 5.118061 12 C 5.531467 5.215741 4.889634 2.988270 3.667641 13 C 4.219329 5.748830 2.999402 2.346349 3.198183 14 C 3.325518 4.906168 2.853965 1.410791 1.953250 15 C 4.576217 3.622387 2.367177 2.465621 2.542853 16 C 5.118689 2.351972 3.637103 2.781183 2.519652 17 C 6.430667 1.350475 4.098869 4.169218 3.855521 18 C 7.167814 2.377569 3.632428 5.061063 4.858076 19 C 6.801412 3.631934 2.374575 4.892727 4.872326 20 C 5.594376 4.077823 1.375841 3.769135 3.898005 21 C 2.817104 5.869796 2.862860 2.397747 2.691876 22 C 1.777457 6.772047 4.175546 2.859967 2.988189 23 C 1.683962 8.570488 6.593096 4.422903 4.384273 24 C 2.564014 8.716132 6.055163 4.890628 4.884285 25 C 3.991215 9.966866 7.060202 6.348575 6.317699 26 C 4.674589 11.078645 8.406144 7.290912 7.241851 27 C 6.054191 12.269517 9.424061 8.632744 8.573319 28 C 6.759294 12.457363 9.285534 9.123979 9.068503 29 C 6.316076 11.487714 8.091842 8.399310 8.358548 30 C 5.008441 10.211259 6.888564 7.015323 6.988471 31 C 8.183093 13.777983 10.530793 10.548827 10.485787 32 H 8.256542 5.244089 5.264747 5.581637 6.070372 33 H 4.973729 5.616378 5.501665 2.662252 3.334583 34 H 4.819453 2.565290 4.533047 2.427131 2.016441 35 H 8.181922 2.592760 4.546242 6.105211 5.843090 36 H 3.766377 6.151544 2.192007 3.379524 3.649041 37 H 2.418922 9.354837 7.662555 5.199136 5.118007 38 H 4.382276 11.125854 8.782279 7.131098 7.081365 39 H 6.740671 13.147238 10.446380 9.416149 9.348602 40 H 7.154199 11.829970 8.235433 9.035283 8.997853 41 H 4.965060 9.503300 5.958889 6.588600 6.579212 42 H 4.860186 6.199272 2.364699 3.300591 4.069527 43 H 3.849158 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950915 6.871361 6.001754 0.000000 10 N 15.511855 14.280513 13.489926 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936895 15.441140 12 C 1.320581 2.207592 1.346211 6.762249 14.289778 13 C 3.587483 2.428055 1.438852 4.647088 12.070945 14 C 4.254575 3.351779 2.457264 3.772902 11.363024 15 C 4.241032 3.171697 2.843943 4.690284 12.118145 16 C 4.074310 3.663097 3.397324 5.663932 13.037245 17 C 4.670690 4.212189 4.344183 6.740555 13.897770 18 C 5.385084 4.399610 4.830115 6.991416 13.896740 19 C 5.482842 3.973518 4.438303 6.251319 13.069937 20 C 4.930473 3.316066 3.464344 5.098639 12.192526 21 C 5.696843 4.549642 3.748415 2.375186 9.921972 22 C 6.681407 5.786434 4.822588 1.342798 8.896293 23 C 8.425441 7.919167 6.780236 2.307138 7.766792 24 C 8.821522 7.957400 6.966796 1.337075 6.853489 25 C 10.242473 9.258897 8.327400 2.434611 5.384533 26 C 11.234420 10.409277 9.393190 3.711245 4.830690 27 C 12.554674 11.630502 10.662994 4.853916 3.507131 28 C 12.962594 11.822418 10.977279 5.054604 2.592736 29 C 12.121262 10.829997 10.087915 4.215164 3.508693 30 C 10.751372 9.512072 8.739251 2.830715 4.830510 31 C 14.366520 13.171631 12.358854 6.452675 1.162935 32 H 2.151630 2.099207 3.122530 8.870575 16.335213 33 H 2.152434 3.232446 2.130941 6.570266 14.008897 34 H 3.911433 4.066825 3.542036 5.856371 13.249539 35 H 6.165957 5.274200 5.823967 7.946892 14.635932 36 H 6.195396 4.693338 4.159587 2.551416 9.719245 37 H 9.158193 8.824523 7.630724 3.342842 7.697704 38 H 11.077430 10.458811 9.351453 4.067991 5.631121 39 H 13.352158 12.528410 11.510778 5.817616 3.488068 40 H 12.624303 11.187257 10.554480 4.857399 3.489997 41 H 10.159971 8.781004 8.117435 2.472146 5.650419 42 H 4.212722 2.498674 2.051536 4.723194 11.907703 43 H 4.005157 3.239837 2.080967 4.567054 11.816149 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194141 1.550000 0.000000 15 C 3.960788 3.579773 2.535645 1.560331 0.000000 16 C 4.013402 3.662139 3.533747 2.555560 1.397069 17 C 4.390361 4.605460 4.663529 3.827147 2.396802 18 C 4.761293 5.380931 5.049128 4.357652 2.798354 19 C 4.685431 5.302039 4.399897 3.860807 2.428432 20 C 4.268211 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495910 1.476473 2.448848 22 C 6.764539 5.482445 3.543169 2.560520 3.652884 23 C 8.771005 7.151561 5.577885 4.719284 5.889276 24 C 8.956593 7.576195 5.636782 4.780757 5.808345 25 C 10.314487 9.001572 6.956371 6.149894 7.087219 26 C 11.416223 9.959100 8.046285 7.277193 8.302048 27 C 12.680938 11.285192 9.287811 8.539540 9.501140 28 C 12.946209 11.732361 9.571077 8.826949 9.647825 29 C 11.993234 10.939721 8.682160 7.931211 8.631928 30 C 10.652032 9.568862 7.343485 6.557381 7.297404 31 C 14.317816 13.140992 10.944353 10.222022 11.003205 32 H 1.081528 3.132736 4.448410 5.200618 4.705874 33 H 3.149075 1.079615 2.838771 3.303824 3.989251 34 H 4.211272 3.435702 3.764958 2.778478 2.177673 35 H 5.501778 6.310981 6.119146 5.445075 3.885126 36 H 5.860760 5.208508 2.918533 2.196893 2.685070 37 H 9.609930 7.879399 6.488268 5.668370 6.855449 38 H 11.385437 9.783731 8.064719 7.316885 8.440896 39 H 13.546631 12.065775 10.154128 9.425177 10.437436 40 H 12.389346 11.489854 9.157643 8.432468 9.002092 41 H 9.953155 9.035337 6.739065 5.952742 6.552772 42 H 3.750464 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804560 2.398471 1.385283 0.000000 20 C 2.398066 2.727475 2.373386 1.369764 0.000000 21 C 3.583647 4.728659 5.031388 4.311671 3.016705 22 C 4.563092 5.758724 6.182644 5.561406 4.329619 23 C 6.532115 7.764556 8.366098 7.890793 6.708424 24 C 6.644724 7.773829 8.148442 7.503647 6.356749 25 C 7.959619 9.009269 9.268811 8.556534 7.478119 26 C 9.097687 10.192459 10.543552 9.889092 8.792457 27 C 10.328850 11.366409 11.630127 10.927917 9.882714 28 C 10.554116 11.488316 11.586558 10.796944 9.836518 29 C 9.598420 10.460155 10.445963 9.596490 8.687404 30 C 8.264246 9.176982 9.228523 8.403123 7.431695 31 C 11.917747 12.808252 12.847286 12.034522 11.122825 32 H 4.659011 4.741061 4.937795 4.947394 4.799852 33 H 4.002627 5.102699 6.035868 6.007394 5.072399 34 H 1.083584 2.134717 3.403544 3.886688 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396822 8.638364 9.317938 8.909774 7.740023 38 H 9.147314 10.311503 10.795867 10.225007 9.083894 39 H 11.220852 12.287385 12.609978 11.943567 10.882175 40 H 10.006677 10.767903 10.616755 9.708839 8.895186 41 H 7.577947 8.413641 8.353666 7.467095 6.545475 42 H 4.047157 4.994239 5.081185 4.178181 2.941210 43 H 4.386309 5.611953 6.095721 5.467175 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789903 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013808 4.724606 3.018604 2.505810 1.402003 27 C 7.213752 5.983615 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213374 4.260789 2.791797 29 C 6.470821 5.549833 4.968527 3.755195 2.422233 30 C 5.104690 4.165412 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617685 5.690567 4.221598 32 H 6.510592 7.733104 9.801024 9.936309 11.272079 33 H 4.623129 5.258544 6.615678 7.218705 8.667061 34 H 3.902508 4.656011 6.332079 6.671593 8.048870 35 H 6.077656 7.197444 9.342244 9.095467 10.163666 36 H 1.084729 2.090553 4.458337 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936740 38 H 6.192685 4.836614 2.714703 2.745029 2.168141 39 H 8.148345 6.872894 5.059975 4.653390 3.406665 40 H 6.957379 6.195743 5.915169 4.625267 3.407902 41 H 4.479240 3.779454 4.067039 2.667047 2.150892 42 H 2.683730 3.844829 6.018362 5.834058 7.026518 43 H 2.807704 3.485159 5.165459 5.367761 6.687015 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432875 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408575 13.654677 13.866744 12.866702 11.541200 33 H 9.511136 10.867283 11.431674 10.748715 9.377162 34 H 9.074199 10.359405 10.722531 9.878788 8.525090 35 H 11.442617 12.489474 12.391751 11.227117 10.057544 36 H 6.242354 7.315908 7.307088 6.222027 4.923219 37 H 2.882104 4.213782 5.257479 5.297872 4.309595 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149974 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195443 9.350655 9.489290 8.506239 7.223131 43 H 7.652337 8.913462 9.310317 8.542248 7.219743 31 32 33 34 35 31 C 0.000000 32 H 15.222953 0.000000 33 H 12.852154 4.165194 0.000000 34 H 12.112681 4.939347 3.522761 0.000000 35 H 13.614111 5.502500 6.990158 4.269308 0.000000 36 H 8.624415 6.675388 5.406658 4.531693 5.891597 37 H 6.588729 10.657345 7.237538 7.089494 10.281846 38 H 4.579076 12.411748 9.230598 8.997870 11.724184 39 H 2.671528 14.541430 11.582245 11.184825 13.475222 40 H 2.673431 13.209107 11.385902 10.386348 11.338257 41 H 4.595686 10.793434 8.954212 7.951978 9.161643 42 H 10.813016 4.593840 3.831037 4.508140 6.114882 43 H 10.687084 5.155832 2.775993 4.419580 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592415 2.217703 0.000000 39 H 8.315416 4.660122 2.455899 0.000000 40 H 6.552545 6.323066 4.965310 4.308327 0.000000 41 H 4.121696 4.793257 4.305498 4.963714 2.482560 42 H 2.687706 6.989973 8.340589 10.266237 8.872772 43 H 3.385897 5.986707 7.573418 9.713255 9.105298 41 42 43 41 H 0.000000 42 H 6.523177 0.000000 43 H 6.749105 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400436 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652552003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1204894717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000003 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1701 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2376 1514. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000413 -0.000000093 -0.000000212 2 9 -0.000000126 0.000001143 -0.000000004 3 9 0.000000554 0.000000229 0.000000427 4 8 -0.000000325 0.000000199 -0.000000227 5 1 -0.000000354 0.000000316 -0.000000253 6 7 -0.000000330 0.000000240 -0.000000240 7 7 0.000000066 0.000000086 0.000000069 8 7 -0.000000085 0.000000019 -0.000000098 9 7 0.000000071 -0.000000249 -0.000000013 10 7 0.000000347 -0.000000829 0.000000208 11 6 -0.000000092 0.000000230 -0.000000032 12 6 -0.000000294 0.000000098 -0.000000210 13 6 -0.000000031 -0.000000119 -0.000000012 14 6 -0.000000089 0.000000133 -0.000000035 15 6 0.000000109 0.000000208 0.000000119 16 6 -0.000000055 0.000000694 -0.000000005 17 6 0.000000056 0.000000926 0.000000112 18 6 0.000000194 0.000000739 0.000000201 19 6 0.000000396 0.000001099 0.000000265 20 6 0.000000285 0.000000161 0.000000258 21 6 0.000000030 -0.000000031 0.000000110 22 6 -0.000000072 -0.000000062 -0.000000060 23 6 -0.000000344 -0.000000296 -0.000000363 24 6 -0.000000096 -0.000000235 -0.000000203 25 6 -0.000000009 -0.000000411 -0.000000004 26 6 -0.000000206 -0.000000568 -0.000000146 27 6 -0.000000128 -0.000000627 -0.000000086 28 6 0.000000183 -0.000000633 0.000000132 29 6 0.000000389 -0.000000497 0.000000265 30 6 0.000000305 -0.000000360 0.000000157 31 6 0.000000318 -0.000000753 0.000000156 32 1 0.000000009 0.000000336 0.000000029 33 1 -0.000000480 0.000000037 -0.000000363 34 1 -0.000000276 0.000000691 -0.000000161 35 1 0.000000377 0.000001139 0.000000357 36 1 0.000000243 -0.000000060 0.000000171 37 1 -0.000000502 -0.000000295 -0.000000410 38 1 -0.000000376 -0.000000558 -0.000000298 39 1 -0.000000204 -0.000000757 -0.000000183 40 1 0.000000559 -0.000000475 0.000000370 41 1 0.000000387 -0.000000286 0.000000258 42 1 0.000000154 -0.000000217 0.000000095 43 1 -0.000000144 -0.000000310 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001143 RMS 0.000000358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000078 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 45 Trust test= 0.00D+00 RLast= 5.89D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00023 0.00268 0.00547 0.00672 0.01142 Eigenvalues --- 0.01299 0.01459 0.01549 0.01588 0.01796 Eigenvalues --- 0.01810 0.01838 0.01943 0.02023 0.02062 Eigenvalues --- 0.02098 0.02116 0.02127 0.02130 0.02165 Eigenvalues --- 0.02169 0.02189 0.02197 0.02203 0.02266 Eigenvalues --- 0.02331 0.02394 0.02442 0.02452 0.02487 Eigenvalues --- 0.02571 0.04078 0.04680 0.05392 0.05551 Eigenvalues --- 0.05714 0.06577 0.06584 0.07326 0.07398 Eigenvalues --- 0.07939 0.08444 0.09221 0.11753 0.12848 Eigenvalues --- 0.15248 0.15634 0.15859 0.15918 0.15972 Eigenvalues --- 0.15999 0.16002 0.16006 0.16027 0.16095 Eigenvalues --- 0.16132 0.16578 0.18976 0.21390 0.22019 Eigenvalues --- 0.22943 0.23105 0.23400 0.23699 0.23901 Eigenvalues --- 0.24065 0.24558 0.24723 0.24843 0.24966 Eigenvalues --- 0.25096 0.25514 0.25885 0.26051 0.26360 Eigenvalues --- 0.27134 0.29605 0.32583 0.34034 0.34394 Eigenvalues --- 0.34537 0.34911 0.35023 0.35276 0.35295 Eigenvalues --- 0.35313 0.35387 0.35426 0.35583 0.35772 Eigenvalues --- 0.35907 0.36137 0.36444 0.37442 0.40319 Eigenvalues --- 0.40992 0.41367 0.41533 0.41781 0.42355 Eigenvalues --- 0.43707 0.43991 0.44730 0.44944 0.45436 Eigenvalues --- 0.45888 0.46513 0.46601 0.46987 0.48501 Eigenvalues --- 0.48687 0.51450 0.52221 0.52457 0.53089 Eigenvalues --- 0.53621 0.54228 0.55192 0.56460 0.57418 Eigenvalues --- 0.60057 0.67522 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.62450983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15212 0.84788 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 3.35891 -0.00000 0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 -0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 -0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 -0.00000 0.00000 0.00000 2.59996 R5 1.82755 0.00000 -0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 -0.00000 0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 0.00000 -0.00000 0.00000 0.00000 2.49554 R9 2.55400 -0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 -0.00000 -0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 -0.00000 -0.00000 0.00000 0.00000 2.71904 R13 2.53752 -0.00000 -0.00000 0.00000 -0.00000 2.53752 R14 2.52670 -0.00000 0.00000 -0.00000 -0.00000 2.52670 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 0.00000 -0.00000 0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 0.00000 -0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 -0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 -0.00000 0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 -0.00000 -0.00000 0.00000 0.00000 2.79013 R23 2.64008 -0.00000 -0.00000 0.00000 0.00000 2.64008 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62395 -0.00000 -0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61781 R29 2.06104 -0.00000 -0.00000 0.00000 0.00000 2.06104 R30 2.58848 0.00000 -0.00000 0.00000 0.00000 2.58848 R31 2.60982 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-0.00000 1.78723 A4 1.78474 0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 -0.00000 0.00000 0.00000 1.91694 A6 2.11048 -0.00000 -0.00000 0.00000 0.00000 2.11048 A7 2.24797 0.00000 0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 -0.00000 0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 -0.00000 0.00000 0.00000 2.01094 A10 2.15096 0.00000 0.00000 -0.00000 0.00000 2.15096 A11 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21983 0.00000 -0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A15 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A16 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 0.00000 0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89000 0.00000 -0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 0.00000 -0.00000 0.00000 0.00000 1.82800 A22 1.95601 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0.00143 D4 3.13051 -0.00000 0.00000 0.00000 0.00000 3.13051 D5 -2.88256 0.00000 0.00000 0.00000 0.00000 -2.88256 D6 -0.81797 0.00000 0.00000 0.00000 0.00000 -0.81797 D7 1.29486 -0.00000 0.00000 0.00000 0.00000 1.29486 D8 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D9 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D10 -0.01074 0.00000 0.00000 0.00000 0.00000 -0.01074 D11 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 0.00000 -0.00000 0.00000 0.00000 -0.01169 D13 -3.03066 0.00000 0.00000 -0.00000 -0.00000 -3.03066 D14 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12732 -0.00000 -0.00000 -0.00000 -0.00000 -3.12732 D16 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D17 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D18 3.02142 -0.00000 -0.00000 0.00000 0.00000 3.02142 D19 -0.11988 -0.00000 -0.00000 0.00000 0.00000 -0.11987 D20 1.75473 -0.00000 -0.00000 0.00000 0.00000 1.75473 D21 -0.35516 -0.00000 -0.00000 0.00000 0.00000 -0.35516 D22 -2.44390 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3.13506 D77 -3.12234 0.00000 -0.00000 -0.00000 -0.00000 -3.12234 D78 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D79 -3.01313 -0.00000 -0.00000 0.00000 -0.00000 -3.01313 D80 0.12584 -0.00000 -0.00000 0.00000 -0.00000 0.12584 D81 0.14125 -0.00000 -0.00000 0.00000 -0.00000 0.14124 D82 -3.00297 -0.00000 -0.00000 0.00000 -0.00000 -3.00298 D83 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D84 0.01133 0.00000 -0.00000 0.00000 0.00000 0.01133 D85 0.00356 0.00000 -0.00000 0.00000 0.00000 0.00356 D86 -3.12763 -0.00000 -0.00000 0.00000 -0.00000 -3.12763 D87 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D91 -0.00144 -0.00000 -0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 -0.00000 -0.00000 0.00000 -0.00000 -3.13951 D93 3.12998 0.00000 0.00000 -0.00000 0.00000 3.12998 D94 -0.00809 0.00000 0.00000 -0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 0.00000 -0.00000 0.00000 0.00000 0.00119 D100 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 0.00000 0.00000 -3.13928 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 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=-6.147532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180972 5.337365 7.760750 2 9 0 -0.066052 7.398023 1.235355 3 9 0 2.942134 10.139562 4.857012 4 8 0 2.666550 5.910045 5.075318 5 1 0 1.718454 5.731035 5.009367 6 7 0 4.865242 6.191051 1.580662 7 7 0 4.824037 8.209605 2.602572 8 7 0 4.673337 7.214977 3.505129 9 7 0 1.850568 7.717911 8.777709 10 7 0 -0.032903 9.146875 15.999018 11 6 0 4.938481 7.543811 1.468210 12 6 0 4.689370 6.023496 2.878710 13 6 0 4.376283 7.505371 4.882709 14 6 0 2.866142 7.303584 5.167760 15 6 0 2.033760 8.086835 4.105550 16 6 0 1.298552 7.379793 3.150895 17 6 0 0.637116 8.089817 2.157721 18 6 0 0.641435 9.487206 2.122830 19 6 0 1.402853 10.180575 3.049378 20 6 0 2.095891 9.476664 3.998305 21 6 0 2.500631 7.834315 6.496181 22 6 0 2.165113 7.109387 7.622778 23 6 0 1.772514 5.494021 9.386895 24 6 0 1.638500 6.841582 9.765051 25 6 0 1.282363 7.313067 11.110213 26 6 0 1.203046 6.432959 12.198668 27 6 0 0.863864 6.900461 13.459450 28 6 0 0.600374 8.264755 13.644638 29 6 0 0.679544 9.154802 12.563427 30 6 0 1.019058 8.676811 11.307937 31 6 0 0.251178 8.751057 14.943062 32 1 0 5.088375 8.053128 0.525962 33 1 0 4.570779 5.088821 3.405861 34 1 0 1.273476 6.296790 3.125769 35 1 0 0.008737 9.985252 1.387187 36 1 0 2.498177 8.912172 6.618065 37 1 0 1.633479 4.615552 10.003610 38 1 0 1.414436 5.376053 12.075291 39 1 0 0.805029 6.217795 14.300495 40 1 0 0.474223 10.209561 12.713656 41 1 0 1.082891 9.354795 10.463767 42 1 0 4.666257 8.535892 5.074821 43 1 0 4.940734 6.833374 5.533257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202513 0.000000 3 F 5.663229 5.448084 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817625 4.495160 4.577741 0.967099 0.000000 6 N 6.791728 5.088583 5.479376 4.138337 4.676527 7 N 6.468567 5.142073 3.514085 4.007144 4.645495 8 N 5.277084 5.258059 3.657574 2.862784 3.632650 9 N 2.609669 7.788637 4.735798 4.200227 4.262105 10 N 9.342520 14.866920 11.574997 11.708601 11.640775 11 C 7.215838 5.012068 4.712463 4.565314 5.118059 12 C 5.531469 5.215743 4.889633 2.988270 3.667639 13 C 4.219332 5.748831 2.999401 2.346349 3.198182 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576215 3.622387 2.367177 2.465621 2.542852 16 C 5.118685 2.351972 3.637103 2.781183 2.519650 17 C 6.430662 1.350475 4.098869 4.169218 3.855519 18 C 7.167810 2.377569 3.632428 5.061063 4.858074 19 C 6.801410 3.631935 2.374575 4.892728 4.872326 20 C 5.594374 4.077822 1.375841 3.769135 3.898004 21 C 2.817104 5.869795 2.862859 2.397747 2.691877 22 C 1.777456 6.772043 4.175545 2.859967 2.988190 23 C 1.683961 8.570481 6.593095 4.422903 4.384273 24 C 2.564014 8.716125 6.055161 4.890628 4.884285 25 C 3.991215 9.966858 7.060201 6.348575 6.317700 26 C 4.674589 11.078636 8.406143 7.290911 7.241850 27 C 6.054191 12.269507 9.424061 8.632744 8.573319 28 C 6.759294 12.457353 9.285533 9.123979 9.068504 29 C 6.316076 11.487706 8.091841 8.399310 8.358549 30 C 5.008441 10.211252 6.888563 7.015323 6.988472 31 C 8.183093 13.777974 10.530793 10.548826 10.485787 32 H 8.256543 5.244093 5.264746 5.581638 6.070371 33 H 4.973731 5.616378 5.501664 2.662252 3.334581 34 H 4.819449 2.565290 4.533047 2.427131 2.016438 35 H 8.181917 2.592759 4.546242 6.105211 5.843088 36 H 3.766376 6.151543 2.192006 3.379524 3.649042 37 H 2.418922 9.354829 7.662554 5.199135 5.118006 38 H 4.382275 11.125844 8.782279 7.131097 7.081364 39 H 6.740671 13.147227 10.446379 9.416148 9.348601 40 H 7.154199 11.829963 8.235432 9.035283 8.997854 41 H 4.965060 9.503294 5.958888 6.588600 6.579214 42 H 4.860188 6.199273 2.364698 3.300591 4.069527 43 H 3.849163 6.622589 3.922065 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950915 6.871361 6.001755 0.000000 10 N 15.511857 14.280515 13.489929 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936895 15.441142 12 C 1.320581 2.207592 1.346211 6.762250 14.289781 13 C 3.587483 2.428055 1.438852 4.647089 12.070948 14 C 4.254575 3.351779 2.457264 3.772902 11.363024 15 C 4.241032 3.171698 2.843943 4.690281 12.118142 16 C 4.074312 3.663099 3.397325 5.663928 13.037239 17 C 4.670692 4.212191 4.344184 6.740551 13.897762 18 C 5.385084 4.399612 4.830115 6.991411 13.896731 19 C 5.482843 3.973519 4.438304 6.251316 13.069932 20 C 4.930473 3.316066 3.464344 5.098637 12.192523 21 C 5.696843 4.549642 3.748415 2.375185 9.921972 22 C 6.681407 5.786434 4.822589 1.342798 8.896293 23 C 8.425443 7.919168 6.780238 2.307138 7.766792 24 C 8.821524 7.957402 6.966798 1.337074 6.853489 25 C 10.242475 9.258898 8.327402 2.434611 5.384533 26 C 11.234422 10.409279 9.393193 3.711245 4.830690 27 C 12.554676 11.630504 10.662997 4.853916 3.507131 28 C 12.962595 11.822420 10.977281 5.054604 2.592736 29 C 12.121263 10.829998 10.087916 4.215164 3.508693 30 C 10.751373 9.512073 8.739252 2.830715 4.830510 31 C 14.366522 13.171633 12.358856 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870575 16.335214 33 H 2.152434 3.232446 2.130941 6.570267 14.008900 34 H 3.911435 4.066827 3.542038 5.856368 13.249533 35 H 6.165958 5.274202 5.823968 7.946887 14.635922 36 H 6.195395 4.693337 4.159586 2.551415 9.719245 37 H 9.158195 8.824525 7.630727 3.342841 7.697703 38 H 11.077432 10.458814 9.351456 4.067991 5.631121 39 H 13.352160 12.528413 11.510781 5.817616 3.488069 40 H 12.624303 11.187257 10.554480 4.857399 3.489997 41 H 10.159971 8.781003 8.117435 2.472146 5.650419 42 H 4.212722 2.498674 2.051536 4.723196 11.907707 43 H 4.005157 3.239837 2.080967 4.567057 11.816155 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194141 1.550000 0.000000 15 C 3.960788 3.579772 2.535645 1.560331 0.000000 16 C 4.013404 3.662140 3.533748 2.555560 1.397069 17 C 4.390363 4.605461 4.663529 3.827147 2.396801 18 C 4.761294 5.380931 5.049128 4.357652 2.798354 19 C 4.685433 5.302039 4.399898 3.860808 2.428433 20 C 4.268211 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495910 1.476473 2.448847 22 C 6.764540 5.482445 3.543170 2.560520 3.652882 23 C 8.771007 7.151563 5.577888 4.719283 5.889273 24 C 8.956594 7.576197 5.636784 4.780756 5.808342 25 C 10.314488 9.001574 6.956373 6.149894 7.087215 26 C 11.416225 9.959102 8.046288 7.277193 8.302045 27 C 12.680940 11.285195 9.287814 8.539540 9.501136 28 C 12.946210 11.732363 9.571080 8.826948 9.647822 29 C 11.993235 10.939722 8.682162 7.931211 8.631926 30 C 10.652033 9.568863 7.343486 6.557381 7.297402 31 C 14.317817 13.140994 10.944356 10.222022 11.003202 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989250 34 H 4.211274 3.435703 3.764959 2.778478 2.177673 35 H 5.501780 6.310981 6.119146 5.445075 3.885126 36 H 5.860760 5.208507 2.918532 2.196893 2.685069 37 H 9.609932 7.879401 6.488271 5.668369 6.855446 38 H 11.385439 9.783734 8.064723 7.316884 8.440892 39 H 13.546634 12.065779 10.154132 9.425177 10.437432 40 H 12.389346 11.489855 9.157644 8.432468 9.002089 41 H 9.953154 9.035337 6.739066 5.952742 6.552770 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369764 0.000000 21 C 3.583646 4.728657 5.031387 4.311670 3.016705 22 C 4.563089 5.758720 6.182640 5.561404 4.329618 23 C 6.532110 7.764550 8.366092 7.890789 6.708421 24 C 6.644719 7.773823 8.148436 7.503644 6.356746 25 C 7.959614 9.009262 9.268804 8.556529 7.478116 26 C 9.097681 10.192451 10.543545 9.889087 8.792454 27 C 10.328844 11.366400 11.630119 10.927912 9.882711 28 C 10.554111 11.488308 11.586550 10.796939 9.836515 29 C 9.598415 10.460148 10.445956 9.596485 8.687401 30 C 8.264242 9.176976 9.228517 8.403119 7.431692 31 C 11.917741 12.808244 12.847278 12.034517 11.122822 32 H 4.659013 4.741064 4.937797 4.947396 4.799852 33 H 4.002627 5.102699 6.035868 6.007394 5.072398 34 H 1.083584 2.134717 3.403544 3.886689 3.398423 35 H 3.400398 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902497 4.897478 3.942602 2.709913 37 H 7.396817 8.638358 9.317932 8.909770 7.740020 38 H 9.147307 10.311495 10.795859 10.225002 9.083891 39 H 11.220845 12.287376 12.609969 11.943561 10.882172 40 H 10.006673 10.767897 10.616749 9.708835 8.895183 41 H 7.577944 8.413636 8.353660 7.467091 6.545473 42 H 4.047158 4.994239 5.081185 4.178182 2.941210 43 H 4.386309 5.611953 6.095721 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013808 4.724605 3.018604 2.505810 1.402003 27 C 7.213751 5.983615 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213374 4.260789 2.791797 29 C 6.470821 5.549833 4.968527 3.755195 2.422233 30 C 5.104690 4.165412 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617684 5.690567 4.221598 32 H 6.510592 7.733104 9.801025 9.936309 11.272080 33 H 4.623129 5.258545 6.615681 7.218706 8.667063 34 H 3.902507 4.656008 6.332074 6.671589 8.048866 35 H 6.077655 7.197441 9.342237 9.095460 10.163658 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936739 38 H 6.192684 4.836614 2.714702 2.745029 2.168141 39 H 8.148345 6.872894 5.059975 4.653390 3.406665 40 H 6.957379 6.195743 5.915169 4.625267 3.407902 41 H 4.479239 3.779455 4.067040 2.667047 2.150892 42 H 2.683730 3.844830 6.018364 5.834060 7.026521 43 H 2.807705 3.485162 5.165463 5.367765 6.687019 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408577 13.654678 13.866745 12.866702 11.541200 33 H 9.511139 10.867286 11.431676 10.748717 9.377163 34 H 9.074193 10.359399 10.722526 9.878783 8.525086 35 H 11.442608 12.489464 12.391742 11.227109 10.057537 36 H 6.242354 7.315908 7.307088 6.222027 4.923219 37 H 2.882104 4.213781 5.257478 5.297872 4.309595 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195447 9.350659 9.489293 8.506242 7.223133 43 H 7.652343 8.913468 9.310322 8.542252 7.219746 31 32 33 34 35 31 C 0.000000 32 H 15.222955 0.000000 33 H 12.852156 4.165194 0.000000 34 H 12.112676 4.939349 3.522761 0.000000 35 H 13.614102 5.502503 6.990158 4.269307 0.000000 36 H 8.624415 6.675387 5.406657 4.531693 5.891596 37 H 6.588729 10.657346 7.237541 7.089489 10.281839 38 H 4.579076 12.411750 9.230601 8.997864 11.724175 39 H 2.671528 14.541432 11.582249 11.184819 13.475212 40 H 2.673431 13.209106 11.385903 10.386344 11.338249 41 H 4.595686 10.793433 8.954212 7.951976 9.161637 42 H 10.813020 4.593840 3.831037 4.508141 6.114882 43 H 10.687090 5.155831 2.775994 4.419581 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538100 0.000000 38 H 6.592415 2.217702 0.000000 39 H 8.315416 4.660122 2.455899 0.000000 40 H 6.552545 6.323066 4.965310 4.308327 0.000000 41 H 4.121695 4.793257 4.305498 4.963714 2.482560 42 H 2.687705 6.989976 8.340593 10.266241 8.872774 43 H 3.385896 5.986712 7.573425 9.713262 9.105301 41 42 43 41 H 0.000000 42 H 6.523177 0.000000 43 H 6.749107 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400434 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1653606458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205949201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2540 1754. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2586 1771. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 -0.000000136 -0.000000294 2 9 -0.000000068 0.000001183 0.000000010 3 9 0.000000435 0.000000144 0.000000331 4 8 -0.000000302 0.000000128 -0.000000231 5 1 -0.000000366 0.000000336 -0.000000241 6 7 -0.000000300 0.000000242 -0.000000205 7 7 0.000000072 0.000000100 0.000000041 8 7 -0.000000090 -0.000000003 -0.000000065 9 7 0.000000053 -0.000000205 -0.000000021 10 7 0.000000383 -0.000000835 0.000000220 11 6 -0.000000064 0.000000246 -0.000000037 12 6 -0.000000331 0.000000079 -0.000000242 13 6 -0.000000050 -0.000000135 -0.000000042 14 6 -0.000000071 0.000000184 -0.000000042 15 6 0.000000039 0.000000335 0.000000050 16 6 -0.000000070 0.000000707 -0.000000012 17 6 0.000000035 0.000000915 0.000000083 18 6 0.000000283 0.000000882 0.000000252 19 6 0.000000406 0.000000684 0.000000331 20 6 0.000000322 0.000000394 0.000000280 21 6 0.000000040 -0.000000029 -0.000000006 22 6 -0.000000095 -0.000000045 -0.000000047 23 6 -0.000000352 -0.000000271 -0.000000269 24 6 -0.000000108 -0.000000316 -0.000000070 25 6 -0.000000011 -0.000000409 -0.000000013 26 6 -0.000000149 -0.000000533 -0.000000142 27 6 -0.000000047 -0.000000658 -0.000000085 28 6 0.000000195 -0.000000626 0.000000105 29 6 0.000000330 -0.000000492 0.000000219 30 6 0.000000230 -0.000000394 0.000000155 31 6 0.000000276 -0.000000730 0.000000199 32 1 0.000000022 0.000000336 0.000000032 33 1 -0.000000483 0.000000038 -0.000000358 34 1 -0.000000270 0.000000674 -0.000000167 35 1 0.000000385 0.000001135 0.000000358 36 1 0.000000236 -0.000000016 0.000000173 37 1 -0.000000500 -0.000000321 -0.000000397 38 1 -0.000000340 -0.000000562 -0.000000283 39 1 -0.000000165 -0.000000751 -0.000000167 40 1 0.000000526 -0.000000477 0.000000373 41 1 0.000000350 -0.000000281 0.000000246 42 1 0.000000154 -0.000000199 0.000000105 43 1 -0.000000142 -0.000000316 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001183 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000015 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 46 DE= -3.73D-11 DEPred=-6.15D-12 R= 6.07D+00 Trust test= 6.07D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00214 0.00548 0.00710 0.01140 Eigenvalues --- 0.01291 0.01423 0.01531 0.01571 0.01793 Eigenvalues --- 0.01800 0.01833 0.01892 0.02008 0.02062 Eigenvalues --- 0.02085 0.02107 0.02126 0.02129 0.02166 Eigenvalues --- 0.02168 0.02181 0.02197 0.02202 0.02239 Eigenvalues --- 0.02271 0.02366 0.02441 0.02462 0.02475 Eigenvalues --- 0.02572 0.04064 0.04641 0.05388 0.05483 Eigenvalues --- 0.05710 0.06491 0.06679 0.07201 0.07426 Eigenvalues --- 0.07867 0.08444 0.09149 0.11789 0.12642 Eigenvalues --- 0.14795 0.15551 0.15835 0.15931 0.15969 Eigenvalues --- 0.15999 0.16003 0.16007 0.16026 0.16078 Eigenvalues --- 0.16134 0.16518 0.18469 0.21285 0.22011 Eigenvalues --- 0.22843 0.23039 0.23407 0.23670 0.23921 Eigenvalues --- 0.24068 0.24537 0.24734 0.24840 0.24957 Eigenvalues --- 0.25067 0.25534 0.25875 0.25966 0.26372 Eigenvalues --- 0.27069 0.29593 0.32558 0.33940 0.34392 Eigenvalues --- 0.34489 0.34911 0.34946 0.35269 0.35291 Eigenvalues --- 0.35310 0.35387 0.35414 0.35583 0.35757 Eigenvalues --- 0.35896 0.36134 0.36418 0.37067 0.40084 Eigenvalues --- 0.40978 0.41296 0.41515 0.41764 0.42354 Eigenvalues --- 0.43563 0.43798 0.44722 0.44861 0.45434 Eigenvalues --- 0.45851 0.46484 0.46592 0.46948 0.48436 Eigenvalues --- 0.48627 0.51386 0.52208 0.52500 0.53009 Eigenvalues --- 0.53620 0.54083 0.55170 0.56472 0.57207 Eigenvalues --- 0.60009 0.67037 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.46100452D-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: 0.87489 0.12511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 0.00000 0.00000 3.35891 R2 3.18223 0.00000 0.00000 -0.00000 0.00000 3.18223 R3 2.55203 -0.00000 -0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 -0.00000 0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 0.00000 0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 -0.00000 -0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 -0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 -0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 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2.60982 R32 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R33 2.65699 0.00000 -0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 0.00000 0.00000 0.00000 0.00000 2.77641 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R38 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 0.00000 -0.00000 0.00000 -0.00000 2.64900 R41 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 -0.00000 0.00000 -0.00000 2.65065 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 -0.00000 0.00000 0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 -0.00000 0.00000 0.00000 1.91694 A6 2.11048 0.00000 -0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 -0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 0.00000 0.00000 0.00000 0.00000 1.95547 A9 2.01094 -0.00000 -0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 0.00000 0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A17 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 -0.00000 0.00000 0.00000 1.89000 A20 1.91760 0.00000 -0.00000 0.00000 -0.00000 1.91760 A21 1.82800 -0.00000 -0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 0.00000 -0.00000 -0.00000 -0.00000 1.95601 A23 1.95951 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2.07085 -0.00000 0.00000 -0.00000 -0.00000 2.07085 A61 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 0.00000 -0.00000 0.00000 0.00000 2.10129 A63 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 -0.00000 -0.00000 0.00000 0.00000 2.09082 A66 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A67 2.08675 -0.00000 0.00000 0.00000 0.00000 2.08675 A68 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A69 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A70 2.10483 0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 0.00000 -0.00000 0.00000 -0.00000 2.07933 A72 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 A74 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D2 3.07565 -0.00000 -0.00000 -0.00000 -0.00000 3.07565 D3 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D4 3.13051 0.00000 -0.00000 0.00000 0.00000 3.13051 D5 -2.88256 -0.00000 -0.00000 -0.00000 -0.00000 -2.88256 D6 -0.81797 -0.00000 -0.00000 -0.00000 -0.00000 -0.81797 D7 1.29486 0.00000 -0.00000 -0.00000 -0.00000 1.29486 D8 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D9 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D10 -0.01074 -0.00000 -0.00000 0.00000 0.00000 -0.01074 D11 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D12 -0.01169 -0.00000 -0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03066 -0.00000 0.00000 -0.00000 -0.00000 -3.03066 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12732 0.00000 0.00000 0.00000 0.00000 -3.12732 D16 0.01488 0.00000 0.00000 -0.00000 0.00000 0.01488 D17 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D18 3.02142 0.00000 -0.00000 0.00000 -0.00000 3.02142 D19 -0.11987 0.00000 -0.00000 0.00000 -0.00000 -0.11987 D20 1.75473 0.00000 -0.00000 -0.00000 -0.00000 1.75473 D21 -0.35516 -0.00000 -0.00000 -0.00000 -0.00000 -0.35516 D22 -2.44390 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.07169 D59 3.13627 -0.00000 -0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 -0.00000 0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 -0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 -0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 0.00000 -0.00000 0.00000 0.07897 D65 0.08004 0.00000 0.00000 -0.00000 -0.00000 0.08004 D66 -3.01905 -0.00000 0.00000 -0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 -0.00000 0.00000 0.00000 -0.03511 D68 3.06190 0.00000 -0.00000 0.00000 0.00000 3.06190 D69 3.04943 -0.00000 -0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 -0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 0.00000 0.00000 -3.07062 D74 0.00853 -0.00000 -0.00000 -0.00000 -0.00000 0.00853 D75 0.00559 -0.00000 0.00000 0.00000 0.00000 0.00559 D76 3.13506 0.00000 0.00000 0.00000 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-0.00809 D95 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 -0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.747384D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180971 5.337365 7.760750 2 9 0 -0.066048 7.398023 1.235351 3 9 0 2.942131 10.139562 4.857012 4 8 0 2.666547 5.910045 5.075318 5 1 0 1.718451 5.731035 5.009366 6 7 0 4.865243 6.191050 1.580664 7 7 0 4.824038 8.209605 2.602574 8 7 0 4.673336 7.214976 3.505131 9 7 0 1.850566 7.717910 8.777709 10 7 0 -0.032899 9.146875 15.999019 11 6 0 4.938483 7.543811 1.468212 12 6 0 4.689370 6.023495 2.878712 13 6 0 4.376281 7.505371 4.882710 14 6 0 2.866139 7.303584 5.167760 15 6 0 2.033758 8.086835 4.105549 16 6 0 1.298553 7.379793 3.150893 17 6 0 0.637118 8.089818 2.157718 18 6 0 0.641436 9.487206 2.122827 19 6 0 1.402853 10.180575 3.049376 20 6 0 2.095890 9.476664 3.998304 21 6 0 2.500628 7.834315 6.496180 22 6 0 2.165111 7.109387 7.622777 23 6 0 1.772514 5.494020 9.386895 24 6 0 1.638499 6.841582 9.765051 25 6 0 1.282363 7.313066 11.110214 26 6 0 1.203047 6.432959 12.198668 27 6 0 0.863866 6.900461 13.459451 28 6 0 0.600375 8.264755 13.644639 29 6 0 0.679544 9.154802 12.563428 30 6 0 1.019057 8.676810 11.307937 31 6 0 0.251181 8.751057 14.943063 32 1 0 5.088377 8.053127 0.525964 33 1 0 4.570779 5.088821 3.405863 34 1 0 1.273477 6.296791 3.125767 35 1 0 0.008739 9.985252 1.387182 36 1 0 2.498173 8.912172 6.618064 37 1 0 1.633480 4.615552 10.003610 38 1 0 1.414438 5.376053 12.075291 39 1 0 0.805033 6.217795 14.300496 40 1 0 0.474222 10.209560 12.713657 41 1 0 1.082890 9.354794 10.463767 42 1 0 4.666254 8.535893 5.074822 43 1 0 4.940732 6.833374 5.533259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202516 0.000000 3 F 5.663229 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817625 4.495162 4.577741 0.967099 0.000000 6 N 6.791727 5.088582 5.479377 4.138337 4.676528 7 N 6.468566 5.142072 3.514086 4.007144 4.645495 8 N 5.277083 5.258058 3.657575 2.862784 3.632651 9 N 2.609669 7.788640 4.735798 4.200227 4.262104 10 N 9.342520 14.866926 11.574997 11.708601 11.640776 11 C 7.215837 5.012066 4.712464 4.565314 5.118060 12 C 5.531467 5.215742 4.889634 2.988270 3.667640 13 C 4.219331 5.748830 2.999402 2.346349 3.198183 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576216 3.622387 2.367177 2.465621 2.542852 16 C 5.118687 2.351972 3.637103 2.781183 2.519651 17 C 6.430664 1.350475 4.098869 4.169218 3.855520 18 C 7.167812 2.377569 3.632428 5.061063 4.858075 19 C 6.801411 3.631935 2.374575 4.892728 4.872327 20 C 5.594375 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869796 2.862859 2.397747 2.691877 22 C 1.777457 6.772045 4.175545 2.859967 2.988189 23 C 1.683961 8.570485 6.593095 4.422903 4.384273 24 C 2.564014 8.716128 6.055161 4.890628 4.884285 25 C 3.991215 9.966862 7.060201 6.348575 6.317700 26 C 4.674589 11.078641 8.406143 7.290912 7.241850 27 C 6.054191 12.269512 9.424060 8.632744 8.573319 28 C 6.759294 12.457359 9.285533 9.123979 9.068504 29 C 6.316076 11.487711 8.091841 8.399310 8.358549 30 C 5.008441 10.211256 6.888562 7.015323 6.988472 31 C 8.183093 13.777979 10.530792 10.548827 10.485788 32 H 8.256543 5.244091 5.264747 5.581638 6.070371 33 H 4.973730 5.616378 5.501665 2.662252 3.334582 34 H 4.819451 2.565290 4.533047 2.427131 2.016440 35 H 8.181920 2.592759 4.546242 6.105211 5.843089 36 H 3.766376 6.151543 2.192006 3.379524 3.649042 37 H 2.418922 9.354834 7.662554 5.199135 5.118007 38 H 4.382275 11.125849 8.782279 7.131098 7.081365 39 H 6.740671 13.147233 10.446379 9.416149 9.348602 40 H 7.154199 11.829968 8.235432 9.035283 8.997854 41 H 4.965060 9.503298 5.958888 6.588600 6.579214 42 H 4.860187 6.199272 2.364699 3.300591 4.069527 43 H 3.849161 6.622589 3.922065 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950915 6.871361 6.001755 0.000000 10 N 15.511856 14.280514 13.489927 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936895 15.441141 12 C 1.320581 2.207592 1.346211 6.762250 14.289779 13 C 3.587483 2.428055 1.438852 4.647088 12.070946 14 C 4.254575 3.351779 2.457264 3.772902 11.363024 15 C 4.241032 3.171698 2.843943 4.690283 12.118144 16 C 4.074311 3.663098 3.397324 5.663930 13.037243 17 C 4.670691 4.212190 4.344183 6.740553 13.897767 18 C 5.385084 4.399611 4.830115 6.991413 13.896736 19 C 5.482843 3.973520 4.438304 6.251317 13.069935 20 C 4.930473 3.316066 3.464345 5.098638 12.192525 21 C 5.696843 4.549642 3.748415 2.375185 9.921972 22 C 6.681407 5.786434 4.822588 1.342798 8.896293 23 C 8.425442 7.919167 6.780236 2.307138 7.766792 24 C 8.821523 7.957401 6.966797 1.337074 6.853489 25 C 10.242474 9.258897 8.327401 2.434611 5.384533 26 C 11.234421 10.409278 9.393191 3.711245 4.830690 27 C 12.554675 11.630503 10.662995 4.853916 3.507131 28 C 12.962594 11.822419 10.977280 5.054604 2.592736 29 C 12.121262 10.829997 10.087915 4.215164 3.508693 30 C 10.751372 9.512072 8.739251 2.830715 4.830510 31 C 14.366521 13.171631 12.358855 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870575 16.335213 33 H 2.152434 3.232446 2.130941 6.570266 14.008898 34 H 3.911434 4.066826 3.542037 5.856370 13.249537 35 H 6.165958 5.274201 5.823968 7.946889 14.635928 36 H 6.195396 4.693337 4.159587 2.551416 9.719245 37 H 9.158194 8.824524 7.630725 3.342841 7.697704 38 H 11.077431 10.458813 9.351455 4.067991 5.631121 39 H 13.352159 12.528411 11.510780 5.817616 3.488069 40 H 12.624303 11.187257 10.554479 4.857399 3.489997 41 H 10.159970 8.781003 8.117435 2.472146 5.650419 42 H 4.212722 2.498674 2.051536 4.723195 11.907704 43 H 4.005157 3.239837 2.080967 4.567055 11.816152 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194141 1.550000 0.000000 15 C 3.960789 3.579773 2.535645 1.560331 0.000000 16 C 4.013404 3.662140 3.533748 2.555560 1.397069 17 C 4.390362 4.605460 4.663529 3.827147 2.396801 18 C 4.761294 5.380931 5.049128 4.357652 2.798354 19 C 4.685433 5.302040 4.399898 3.860807 2.428433 20 C 4.268211 4.461390 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495910 1.476474 2.448847 22 C 6.764540 5.482445 3.543169 2.560520 3.652883 23 C 8.771006 7.151562 5.577886 4.719283 5.889275 24 C 8.956593 7.576196 5.636783 4.780756 5.808344 25 C 10.314488 9.001572 6.956372 6.149894 7.087217 26 C 11.416224 9.959101 8.046286 7.277193 8.302046 27 C 12.680939 11.285193 9.287812 8.539540 9.501138 28 C 12.946209 11.732362 9.571078 8.826948 9.647823 29 C 11.993234 10.939721 8.682160 7.931211 8.631927 30 C 10.652032 9.568862 7.343485 6.557381 7.297403 31 C 14.317817 13.140993 10.944354 10.222022 11.003204 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303824 3.989251 34 H 4.211273 3.435703 3.764959 2.778478 2.177673 35 H 5.501779 6.310981 6.119146 5.445075 3.885126 36 H 5.860760 5.208508 2.918533 2.196893 2.685069 37 H 9.609931 7.879400 6.488269 5.668369 6.855448 38 H 11.385438 9.783733 8.064721 7.316884 8.440894 39 H 13.546632 12.065777 10.154130 9.425177 10.437434 40 H 12.389345 11.489854 9.157643 8.432468 9.002091 41 H 9.953154 9.035337 6.739065 5.952742 6.552772 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583646 4.728658 5.031388 4.311671 3.016705 22 C 4.563090 5.758722 6.182642 5.561405 4.329618 23 C 6.532113 7.764553 8.366095 7.890791 6.708422 24 C 6.644721 7.773826 8.148439 7.503646 6.356747 25 C 7.959617 9.009265 9.268807 8.556531 7.478117 26 C 9.097684 10.192455 10.543548 9.889090 8.792456 27 C 10.328847 11.366404 11.630123 10.927915 9.882712 28 C 10.554114 11.488312 11.586554 10.796942 9.836517 29 C 9.598418 10.460152 10.445960 9.596487 8.687403 30 C 8.264245 9.176979 9.228520 8.403121 7.431694 31 C 11.917744 12.808249 12.847283 12.034520 11.122824 32 H 4.659013 4.741063 4.937797 4.947396 4.799853 33 H 4.002627 5.102699 6.035868 6.007395 5.072399 34 H 1.083584 2.134717 3.403544 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396820 8.638361 9.317935 8.909772 7.740022 38 H 9.147310 10.311499 10.795863 10.225004 9.083893 39 H 11.220849 12.287381 12.609974 11.943564 10.882173 40 H 10.006675 10.767901 10.616752 9.708837 8.895185 41 H 7.577946 8.413640 8.353664 7.467094 6.545474 42 H 4.047157 4.994239 5.081185 4.178181 2.941210 43 H 4.386309 5.611953 6.095721 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013808 4.724606 3.018604 2.505810 1.402003 27 C 7.213752 5.983615 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213374 4.260789 2.791797 29 C 6.470821 5.549833 4.968527 3.755195 2.422233 30 C 5.104690 4.165412 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617685 5.690567 4.221598 32 H 6.510592 7.733104 9.801024 9.936309 11.272079 33 H 4.623129 5.258545 6.615679 7.218705 8.667062 34 H 3.902508 4.656010 6.332077 6.671591 8.048868 35 H 6.077656 7.197443 9.342241 9.095464 10.163662 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936739 38 H 6.192684 4.836614 2.714703 2.745030 2.168141 39 H 8.148345 6.872894 5.059975 4.653390 3.406665 40 H 6.957379 6.195743 5.915169 4.625267 3.407902 41 H 4.479239 3.779455 4.067040 2.667047 2.150892 42 H 2.683730 3.844829 6.018363 5.834058 7.026519 43 H 2.807705 3.485161 5.165461 5.367763 6.687017 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408576 13.654677 13.866744 12.866702 11.541200 33 H 9.511138 10.867284 11.431675 10.748716 9.377162 34 H 9.074196 10.359403 10.722529 9.878786 8.525088 35 H 11.442613 12.489469 12.391747 11.227114 10.057541 36 H 6.242354 7.315908 7.307088 6.222027 4.923219 37 H 2.882104 4.213781 5.257479 5.297872 4.309595 38 H 1.084877 2.131395 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195445 9.350657 9.489291 8.506240 7.223132 43 H 7.652340 8.913465 9.310319 8.542249 7.219744 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852155 4.165194 0.000000 34 H 12.112679 4.939348 3.522761 0.000000 35 H 13.614107 5.502502 6.990158 4.269307 0.000000 36 H 8.624415 6.675388 5.406657 4.531693 5.891597 37 H 6.588729 10.657346 7.237539 7.089492 10.281843 38 H 4.579076 12.411749 9.230600 8.997867 11.724179 39 H 2.671528 14.541431 11.582247 11.184822 13.475217 40 H 2.673431 13.209106 11.385902 10.386347 11.338254 41 H 4.595686 10.793433 8.954212 7.951978 9.161641 42 H 10.813018 4.593840 3.831037 4.508141 6.114882 43 H 10.687086 5.155831 2.775994 4.419581 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592415 2.217703 0.000000 39 H 8.315416 4.660122 2.455899 0.000000 40 H 6.552544 6.323066 4.965310 4.308327 0.000000 41 H 4.121695 4.793257 4.305498 4.963714 2.482560 42 H 2.687705 6.989974 8.340591 10.266239 8.872772 43 H 3.385897 5.986710 7.573422 9.713259 9.105298 41 42 43 41 H 0.000000 42 H 6.523176 0.000000 43 H 6.749105 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400435 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652927434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205270185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2503 1716. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000398 -0.000000124 -0.000000314 2 9 -0.000000142 0.000001153 0.000000012 3 9 0.000000435 0.000000102 0.000000280 4 8 -0.000000349 0.000000134 -0.000000229 5 1 -0.000000332 0.000000344 -0.000000252 6 7 -0.000000354 0.000000225 -0.000000232 7 7 0.000000100 0.000000093 0.000000067 8 7 -0.000000074 -0.000000000 -0.000000070 9 7 0.000000090 -0.000000201 0.000000027 10 7 0.000000324 -0.000000822 0.000000250 11 6 -0.000000105 0.000000256 -0.000000044 12 6 -0.000000315 0.000000097 -0.000000225 13 6 -0.000000017 -0.000000127 -0.000000039 14 6 -0.000000062 0.000000110 -0.000000012 15 6 0.000000101 0.000000447 0.000000074 16 6 -0.000000081 0.000000643 -0.000000018 17 6 0.000000033 0.000000891 0.000000055 18 6 0.000000280 0.000000940 0.000000296 19 6 0.000000468 0.000000663 0.000000395 20 6 0.000000328 0.000000432 0.000000258 21 6 0.000000060 -0.000000008 0.000000022 22 6 -0.000000070 -0.000000093 -0.000000062 23 6 -0.000000377 -0.000000242 -0.000000297 24 6 -0.000000124 -0.000000278 -0.000000085 25 6 0.000000006 -0.000000403 -0.000000039 26 6 -0.000000155 -0.000000543 -0.000000146 27 6 -0.000000086 -0.000000610 -0.000000064 28 6 0.000000182 -0.000000619 0.000000126 29 6 0.000000340 -0.000000514 0.000000256 30 6 0.000000258 -0.000000382 0.000000174 31 6 0.000000335 -0.000000772 0.000000092 32 1 0.000000007 0.000000335 0.000000030 33 1 -0.000000480 0.000000043 -0.000000362 34 1 -0.000000278 0.000000659 -0.000000159 35 1 0.000000351 0.000001135 0.000000347 36 1 0.000000247 -0.000000026 0.000000176 37 1 -0.000000520 -0.000000332 -0.000000392 38 1 -0.000000348 -0.000000568 -0.000000294 39 1 -0.000000182 -0.000000753 -0.000000183 40 1 0.000000536 -0.000000486 0.000000364 41 1 0.000000364 -0.000000283 0.000000249 42 1 0.000000155 -0.000000205 0.000000101 43 1 -0.000000151 -0.000000309 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001153 RMS 0.000000353 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 0.000000062 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 47 Trust test= 0.00D+00 RLast= 4.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00230 0.00544 0.00620 0.01127 Eigenvalues --- 0.01295 0.01431 0.01516 0.01602 0.01794 Eigenvalues --- 0.01812 0.01843 0.01954 0.02022 0.02062 Eigenvalues --- 0.02091 0.02114 0.02129 0.02131 0.02164 Eigenvalues --- 0.02168 0.02195 0.02197 0.02202 0.02236 Eigenvalues --- 0.02309 0.02372 0.02443 0.02453 0.02481 Eigenvalues --- 0.02574 0.04095 0.04651 0.05390 0.05535 Eigenvalues --- 0.05706 0.06536 0.06633 0.07322 0.07384 Eigenvalues --- 0.07903 0.08444 0.09200 0.11698 0.12808 Eigenvalues --- 0.15145 0.15602 0.15853 0.15893 0.15971 Eigenvalues --- 0.15999 0.16002 0.16006 0.16026 0.16089 Eigenvalues --- 0.16130 0.16503 0.18756 0.21290 0.22017 Eigenvalues --- 0.22943 0.23099 0.23372 0.23696 0.23888 Eigenvalues --- 0.24070 0.24568 0.24722 0.24812 0.24964 Eigenvalues --- 0.25083 0.25541 0.25884 0.26017 0.26360 Eigenvalues --- 0.27097 0.29601 0.32553 0.34015 0.34395 Eigenvalues --- 0.34566 0.34912 0.35010 0.35275 0.35295 Eigenvalues --- 0.35313 0.35387 0.35423 0.35585 0.35770 Eigenvalues --- 0.35908 0.36140 0.36477 0.37252 0.40376 Eigenvalues --- 0.40988 0.41354 0.41502 0.41783 0.42355 Eigenvalues --- 0.43689 0.43912 0.44726 0.44901 0.45436 Eigenvalues --- 0.45883 0.46503 0.46599 0.46979 0.48482 Eigenvalues --- 0.48674 0.51443 0.52227 0.52436 0.53094 Eigenvalues --- 0.53652 0.54117 0.55217 0.56431 0.57391 Eigenvalues --- 0.60059 0.67607 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.12248512D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42088 0.57912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 -0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 0.00000 0.00000 3.18223 R3 2.55203 0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 -0.00000 -0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 0.00000 -0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 -0.00000 -0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 0.00000 -0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 0.00000 -0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 0.00000 -0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 -0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 0.00000 0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R28 2.61781 0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 -0.00000 0.00000 0.00000 2.58848 R31 2.60982 -0.00000 -0.00000 0.00000 0.00000 2.60982 R32 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65699 -0.00000 -0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 -0.00000 -0.00000 0.00000 0.00000 2.77641 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 0.00000 0.00000 2.65116 R38 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 -0.00000 -0.00000 -0.00000 2.05012 R40 2.64900 -0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 0.00000 0.00000 0.00000 2.65065 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 -0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 -0.00000 0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 -0.00000 0.00000 0.00000 1.55085 A2 1.90287 -0.00000 0.00000 0.00000 0.00000 1.90287 A3 1.78723 0.00000 -0.00000 0.00000 -0.00000 1.78723 A4 1.78474 0.00000 -0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 -0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 -0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 -0.00000 -0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 0.00000 0.00000 0.00000 2.01094 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12124 0.00000 -0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21983 0.00000 0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 -0.00000 -0.00000 0.00000 0.00000 2.13854 A15 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A16 1.88104 0.00000 -0.00000 0.00000 0.00000 1.88104 A17 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89000 0.00000 -0.00000 -0.00000 -0.00000 1.89000 A20 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 -0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 -0.00000 0.00000 0.00000 0.00000 1.95601 A23 1.95951 -0.00000 0.00000 0.00000 0.00000 1.95951 A24 1.90625 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.93891 0.00000 0.00000 0.00000 0.00000 1.93891 A26 1.87548 -0.00000 -0.00000 -0.00001 -0.00001 1.87548 A27 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A29 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A30 2.07220 0.00000 -0.00000 -0.00000 -0.00000 2.07220 A31 2.13393 -0.00000 0.00000 0.00000 0.00000 2.13393 A32 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A33 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A35 2.12653 -0.00000 -0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A37 2.06184 -0.00000 -0.00000 -0.00000 -0.00000 2.06184 A38 2.14293 0.00000 0.00000 -0.00000 0.00000 2.14293 A39 2.07629 0.00000 -0.00000 -0.00000 -0.00000 2.07629 A40 2.04803 -0.00000 -0.00000 0.00000 0.00000 2.04803 A41 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A42 2.14430 -0.00000 0.00000 -0.00000 -0.00000 2.14430 A43 2.22108 -0.00000 -0.00000 0.00000 0.00000 2.22108 A44 2.04748 0.00000 -0.00000 -0.00000 -0.00000 2.04748 A45 2.01459 0.00000 0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 -0.00000 -0.00000 0.00000 0.00000 2.19501 A48 2.11841 0.00000 -0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 0.00000 0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A51 2.22992 -0.00000 -0.00000 0.00000 0.00000 2.22992 A52 1.99812 -0.00000 0.00000 0.00000 0.00000 1.99812 A53 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A54 2.18575 -0.00000 -0.00000 -0.00000 -0.00000 2.18575 A55 2.12124 0.00000 -0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A57 2.08309 -0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 -0.00000 -0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 0.00000 -0.00000 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-3.12093 D41 1.93261 0.00000 0.00000 0.00001 0.00001 1.93262 D42 -1.10336 -0.00000 0.00000 0.00001 0.00001 -1.10335 D43 -2.24560 0.00000 0.00000 0.00001 0.00001 -2.24559 D44 1.00162 0.00000 0.00000 0.00001 0.00001 1.00163 D45 0.14456 -0.00000 -0.00000 -0.00002 -0.00002 0.14454 D46 -3.00573 0.00000 -0.00000 -0.00001 -0.00001 -3.00574 D47 -1.89590 -0.00000 -0.00000 -0.00002 -0.00002 -1.89592 D48 1.23700 -0.00000 -0.00000 -0.00001 -0.00001 1.23698 D49 2.30306 -0.00000 -0.00000 -0.00002 -0.00002 2.30304 D50 -0.84723 -0.00000 -0.00000 -0.00001 -0.00001 -0.84724 D51 -3.06587 -0.00000 -0.00000 -0.00000 -0.00000 -3.06588 D52 0.01332 -0.00000 -0.00000 -0.00000 -0.00000 0.01331 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05303 0.00000 0.00000 -0.00000 -0.00000 3.05303 D55 0.01775 0.00000 0.00000 0.00000 0.00000 0.01775 D56 3.10878 0.00000 0.00000 0.00000 0.00000 3.10878 D57 -3.01934 0.00000 -0.00000 -0.00000 -0.00000 -3.01934 D58 0.07169 0.00000 -0.00000 -0.00000 -0.00000 0.07169 D59 3.13627 0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 0.00000 0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 0.00000 0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 -0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 -0.00000 -0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 -0.00000 -0.00000 0.00000 0.00000 0.07897 D65 0.08004 0.00000 0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 -0.00000 -0.00000 -0.00000 -0.03511 D68 3.06190 -0.00000 -0.00000 -0.00000 -0.00000 3.06189 D69 3.04943 0.00000 0.00000 0.00000 0.00000 3.04943 D70 -0.04044 0.00000 0.00000 0.00000 0.00000 -0.04044 D71 0.06241 0.00000 0.00000 0.00001 0.00001 0.06242 D72 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D73 -3.07062 -0.00000 -0.00000 0.00000 0.00000 -3.07062 D74 0.00853 0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00559 -0.00000 -0.00000 -0.00000 -0.00000 0.00559 D76 3.13506 -0.00000 -0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 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-0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D105 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.504018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180984 5.337361 7.760752 2 9 0 -0.066095 7.398027 1.235411 3 9 0 2.942171 10.139556 4.857009 4 8 0 2.666576 5.910039 5.075322 5 1 0 1.718480 5.731030 5.009371 6 7 0 4.865219 6.191056 1.580636 7 7 0 4.824035 8.209606 2.602554 8 7 0 4.673344 7.214974 3.505110 9 7 0 1.850596 7.717909 8.777711 10 7 0 -0.032954 9.146882 15.998998 11 6 0 4.938461 7.543816 1.468188 12 6 0 4.689365 6.023496 2.878685 13 6 0 4.376309 7.505364 4.882694 14 6 0 2.866170 7.303577 5.167763 15 6 0 2.033774 8.086832 4.105565 16 6 0 1.298546 7.379793 3.150925 17 6 0 0.637094 8.089819 2.157762 18 6 0 0.641418 9.487208 2.122870 19 6 0 1.402858 10.180574 3.049403 20 6 0 2.095910 9.476660 3.998318 21 6 0 2.500671 7.834309 6.496186 22 6 0 2.165142 7.109384 7.622781 23 6 0 1.772515 5.494019 9.386894 24 6 0 1.638511 6.841582 9.765050 25 6 0 1.282365 7.313068 11.110209 26 6 0 1.203041 6.432963 12.198665 27 6 0 0.863846 6.900467 13.459443 28 6 0 0.600350 8.264760 13.644627 29 6 0 0.679528 9.154805 12.563414 30 6 0 1.019054 8.676813 11.307928 31 6 0 0.251140 8.751064 14.943046 32 1 0 5.088342 8.053136 0.525940 33 1 0 4.570779 5.088820 3.405835 34 1 0 1.273463 6.296790 3.125799 35 1 0 0.008708 9.985256 1.387239 36 1 0 2.498228 8.912166 6.618072 37 1 0 1.633465 4.615552 10.003607 38 1 0 1.414436 5.376058 12.075292 39 1 0 0.805006 6.217802 14.300489 40 1 0 0.474201 10.209563 12.713639 41 1 0 1.082893 9.354795 10.463757 42 1 0 4.666286 8.535884 5.074807 43 1 0 4.940766 6.833363 5.533232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202485 0.000000 3 F 5.663232 5.448084 0.000000 4 O 2.788422 4.942319 4.244104 0.000000 5 H 2.817621 4.495149 4.577744 0.967099 0.000000 6 N 6.791742 5.088597 5.479361 4.138337 4.676517 7 N 6.468579 5.142092 3.514069 4.007145 4.645490 8 N 5.277100 5.258072 3.657563 2.862785 3.632646 9 N 2.609669 7.788602 4.735801 4.200227 4.262105 10 N 9.342519 14.866845 11.575002 11.708600 11.640768 11 C 7.215850 5.012087 4.712446 4.565315 5.118051 12 C 5.531486 5.215753 4.889622 2.988270 3.667630 13 C 4.219349 5.748838 2.999396 2.346349 3.198181 14 C 3.325519 4.906169 2.853965 1.410791 1.953251 15 C 4.576205 3.622387 2.367177 2.465622 2.542849 16 C 5.118665 2.351971 3.637103 2.781184 2.519640 17 C 6.430639 1.350475 4.098869 4.169219 3.855509 18 C 7.167789 2.377569 3.632428 5.061064 4.858068 19 C 6.801397 3.631935 2.374575 4.892729 4.872323 20 C 5.594367 4.077822 1.375841 3.769135 3.898003 21 C 2.817104 5.869786 2.862863 2.397748 2.691882 22 C 1.777456 6.772018 4.175549 2.859967 2.988190 23 C 1.683962 8.570439 6.593100 4.422904 4.384268 24 C 2.564014 8.716081 6.055165 4.890628 4.884282 25 C 3.991215 9.966805 7.060205 6.348575 6.317696 26 C 4.674589 11.078583 8.406147 7.290913 7.241847 27 C 6.054191 12.269447 9.424065 8.632745 8.573314 28 C 6.759293 12.457287 9.285537 9.123979 9.068498 29 C 6.316075 11.487640 8.091846 8.399309 8.358543 30 C 5.008440 10.211192 6.888567 7.015322 6.988466 31 C 8.183092 13.777903 10.530797 10.548826 10.485781 32 H 8.256553 5.244115 5.264728 5.581638 6.070362 33 H 4.973751 5.616385 5.501655 2.662250 3.334572 34 H 4.819428 2.565289 4.533047 2.427133 2.016424 35 H 8.181893 2.592760 4.546242 6.105211 5.843081 36 H 3.766376 6.151537 2.192011 3.379524 3.649048 37 H 2.418922 9.354782 7.662559 5.199136 5.118000 38 H 4.382276 11.125796 8.782282 7.131099 7.081362 39 H 6.740671 13.147168 10.446384 9.416150 9.348597 40 H 7.154198 11.829894 8.235436 9.035281 8.997847 41 H 4.965059 9.503236 5.958891 6.588599 6.579208 42 H 4.860204 6.199283 2.364692 3.300591 4.069527 43 H 3.849190 6.622595 3.922062 2.496828 3.445678 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950920 6.871366 6.001764 0.000000 10 N 15.511872 14.280529 13.489950 7.598467 0.000000 11 C 1.359401 1.320287 2.080258 7.936898 15.441153 12 C 1.320581 2.207592 1.346211 6.762259 14.289802 13 C 3.587483 2.428055 1.438852 4.647102 12.070973 14 C 4.254572 3.351778 2.457263 3.772902 11.363025 15 C 4.241028 3.171698 2.843943 4.690268 12.118120 16 C 4.074318 3.663110 3.397334 5.663904 13.037196 17 C 4.670698 4.212203 4.344193 6.740521 13.897703 18 C 5.385084 4.399619 4.830120 6.991383 13.896673 19 C 5.482835 3.973517 4.438302 6.251296 13.069892 20 C 4.930463 3.316059 3.464339 5.098626 12.192503 21 C 5.696842 4.549641 3.748416 2.375185 9.921973 22 C 6.681412 5.786439 4.822597 1.342798 8.896293 23 C 8.425459 7.919183 6.780257 2.307138 7.766791 24 C 8.821535 7.957412 6.966813 1.337074 6.853488 25 C 10.242487 9.258909 8.327419 2.434611 5.384532 26 C 11.234439 10.409294 9.393213 3.711245 4.830690 27 C 12.554693 11.630519 10.663017 4.853916 3.507131 28 C 12.962609 11.822433 10.977301 5.054604 2.592736 29 C 12.121273 10.830008 10.087933 4.215165 3.508693 30 C 10.751381 9.512081 8.739266 2.830716 4.830509 31 C 14.366537 13.171646 12.358877 6.452675 1.162935 32 H 2.151630 2.099206 3.122530 8.870575 16.335222 33 H 2.152434 3.232446 2.130941 6.570279 14.008925 34 H 3.911447 4.066842 3.542051 5.856344 13.249490 35 H 6.165960 5.274211 5.823974 7.946854 14.635849 36 H 6.195390 4.693330 4.159582 2.551415 9.719246 37 H 9.158215 8.824542 7.630749 3.342842 7.697702 38 H 11.077451 10.458829 9.351476 4.067990 5.631121 39 H 13.352180 12.528430 11.510804 5.817616 3.488069 40 H 12.624310 11.187266 10.554496 4.857400 3.489997 41 H 10.159975 8.781008 8.117447 2.472147 5.650419 42 H 4.212722 2.498674 2.051536 4.723208 11.907734 43 H 4.005158 3.239837 2.080967 4.567080 11.816197 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247230 3.194139 1.550000 0.000000 15 C 3.960786 3.579770 2.535646 1.560332 0.000000 16 C 4.013414 3.662146 3.533754 2.555561 1.397069 17 C 4.390374 4.605466 4.663535 3.827148 2.396801 18 C 4.761297 5.380932 5.049132 4.357653 2.798354 19 C 4.685426 5.302034 4.399899 3.860809 2.428433 20 C 4.268201 4.461382 3.141393 2.585187 1.395344 21 C 5.595352 4.599536 2.495912 1.476473 2.448843 22 C 6.764543 5.482453 3.543181 2.560521 3.652872 23 C 8.771020 7.151583 5.577909 4.719285 5.889260 24 C 8.956602 7.576212 5.636803 4.780757 5.808327 25 C 10.314498 9.001591 6.956394 6.149894 7.087198 26 C 11.416238 9.959123 8.046310 7.277194 8.302028 27 C 12.680954 11.285216 9.287837 8.539541 9.501118 28 C 12.946220 11.732382 9.571102 8.826949 9.647801 29 C 11.993241 10.939738 8.682183 7.931211 8.631904 30 C 10.652038 9.568877 7.343506 6.557381 7.297381 31 C 14.317829 13.141014 10.944380 10.222023 11.003180 32 H 1.081528 3.132736 4.448410 5.200616 4.705872 33 H 3.149075 1.079615 2.838771 3.303821 3.989247 34 H 4.211289 3.435715 3.764967 2.778480 2.177674 35 H 5.501786 6.310983 6.119151 5.445076 3.885126 36 H 5.860753 5.208503 2.918529 2.196892 2.685067 37 H 9.609949 7.879425 6.488294 5.668371 6.855432 38 H 11.385455 9.783757 8.064744 7.316886 8.440878 39 H 13.546649 12.065803 10.154156 9.425178 10.437415 40 H 12.389350 11.489869 9.157665 8.432468 9.002067 41 H 9.953156 9.035348 6.739083 5.952741 6.552749 42 H 3.750463 3.337001 1.087642 2.183492 2.840985 43 H 4.126662 2.786702 1.092427 2.158383 3.472754 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583638 4.728649 5.031380 4.311666 3.016702 22 C 4.563070 5.758699 6.182621 5.561392 4.329610 23 C 6.532083 7.764516 8.366061 7.890769 6.708410 24 C 6.644690 7.773787 8.148401 7.503621 6.356733 25 C 7.959581 9.009219 9.268762 8.556501 7.478100 26 C 9.097648 10.192409 10.543504 9.889060 8.792440 27 C 10.328808 11.366352 11.630073 10.927881 9.882694 28 C 10.554071 11.488255 11.586498 10.796904 9.836497 29 C 9.598375 10.460095 10.445903 9.596448 8.687382 30 C 8.264205 9.176927 9.228469 8.403085 7.431674 31 C 11.917699 12.808188 12.847222 12.034479 11.122802 32 H 4.659023 4.741076 4.937801 4.947388 4.799842 33 H 4.002630 5.102701 6.035867 6.007389 5.072392 34 H 1.083584 2.134716 3.403544 3.886689 3.398423 35 H 3.400398 2.140387 1.090655 2.178208 3.381244 36 H 3.975992 4.902492 4.897474 3.942600 2.709912 37 H 7.396787 8.638320 9.317897 8.909748 7.740009 38 H 9.147279 10.311457 10.795823 10.224978 9.083879 39 H 11.220810 12.287329 12.609924 11.943531 10.882156 40 H 10.006630 10.767840 10.616692 9.708796 8.895162 41 H 7.577906 8.413587 8.353611 7.467057 6.545453 42 H 4.047165 4.994247 5.081191 4.178184 2.941211 43 H 4.386313 5.611958 6.095724 5.467177 4.175666 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789903 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013808 4.724605 3.018604 2.505810 1.402003 27 C 7.213752 5.983614 4.403343 3.775197 2.421631 28 C 7.409232 6.328198 5.213373 4.260789 2.791797 29 C 6.470822 5.549834 4.968526 3.755195 2.422233 30 C 5.104690 4.165412 3.793184 2.476342 1.402934 31 C 8.789213 7.742402 6.617684 5.690567 4.221598 32 H 6.510588 7.733105 9.801036 9.936315 11.272086 33 H 4.623130 5.258555 6.615704 7.218725 8.667084 34 H 3.902500 4.655990 6.332046 6.671560 8.048833 35 H 6.077647 7.197419 9.342200 9.095420 10.163608 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936739 38 H 6.192683 4.836613 2.714703 2.745029 2.168141 39 H 8.148345 6.872894 5.059975 4.653390 3.406665 40 H 6.957380 6.195743 5.915167 4.625267 3.407902 41 H 4.479240 3.779455 4.067038 2.667047 2.150892 42 H 2.683731 3.844840 6.018384 5.834078 7.026542 43 H 2.807710 3.485181 5.165498 5.367796 6.687054 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401792 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408587 13.654688 13.866751 12.866705 11.541202 33 H 9.511164 10.867312 11.431700 10.748737 9.377181 34 H 9.074161 10.359363 10.722486 9.878744 8.525049 35 H 11.442558 12.489407 12.391678 11.227045 10.057479 36 H 6.242353 7.315907 7.307089 6.222029 4.923220 37 H 2.882105 4.213781 5.257477 5.297870 4.309593 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195468 9.350683 9.489318 8.506265 7.223155 43 H 7.652379 8.913506 9.310361 8.542289 7.219781 31 32 33 34 35 31 C 0.000000 32 H 15.222962 0.000000 33 H 12.852181 4.165193 0.000000 34 H 12.112634 4.939364 3.522769 0.000000 35 H 13.614033 5.502510 6.990158 4.269307 0.000000 36 H 8.624416 6.675379 5.406654 4.531689 5.891591 37 H 6.588728 10.657361 7.237569 7.089458 10.281798 38 H 4.579076 12.411763 9.230628 8.997835 11.724131 39 H 2.671528 14.541445 11.582277 11.184784 13.475156 40 H 2.673431 13.209106 11.385921 10.386303 11.338180 41 H 4.595686 10.793431 8.954226 7.951939 9.161579 42 H 10.813046 4.593840 3.831037 4.508150 6.114889 43 H 10.687130 5.155832 2.775994 4.419588 7.172788 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592413 2.217706 0.000000 39 H 8.315415 4.660122 2.455899 0.000000 40 H 6.552547 6.323064 4.965310 4.308327 0.000000 41 H 4.121697 4.793255 4.305498 4.963714 2.482560 42 H 2.687700 6.989999 8.340613 10.266265 8.872798 43 H 3.385896 5.986750 7.573459 9.713301 9.105337 41 42 43 41 H 0.000000 42 H 6.523198 0.000000 43 H 6.749139 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400421 0.0577835 0.0549565 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1657629513 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1209972288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000007 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3371 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3297 240. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000378 -0.000000168 -0.000000181 2 9 -0.000000044 0.000001182 0.000000002 3 9 0.000000427 0.000000053 0.000000299 4 8 -0.000000222 0.000000034 -0.000000305 5 1 -0.000000411 0.000000351 -0.000000204 6 7 -0.000000239 0.000000268 -0.000000321 7 7 0.000000080 0.000000059 0.000000020 8 7 -0.000000084 -0.000000060 -0.000000122 9 7 0.000000106 -0.000000299 -0.000000072 10 7 0.000000427 -0.000000836 0.000000219 11 6 -0.000000065 0.000000276 -0.000000078 12 6 -0.000000346 0.000000130 -0.000000114 13 6 -0.000000138 -0.000000210 0.000000116 14 6 -0.000000105 0.000000445 -0.000000146 15 6 0.000000112 0.000000035 0.000000216 16 6 -0.000000028 0.000000805 -0.000000015 17 6 -0.000000017 0.000001043 0.000000016 18 6 0.000000339 0.000000718 0.000000250 19 6 0.000000400 0.000000729 0.000000331 20 6 0.000000271 0.000000544 0.000000353 21 6 -0.000000029 -0.000000090 -0.000000013 22 6 -0.000000158 0.000000125 -0.000000022 23 6 -0.000000356 -0.000000254 -0.000000436 24 6 -0.000000165 -0.000000303 0.000000085 25 6 0.000000002 -0.000000389 -0.000000081 26 6 -0.000000148 -0.000000515 -0.000000186 27 6 -0.000000075 -0.000000574 -0.000000068 28 6 0.000000236 -0.000000660 0.000000063 29 6 0.000000313 -0.000000507 0.000000286 30 6 0.000000239 -0.000000455 0.000000115 31 6 0.000000223 -0.000000721 0.000000231 32 1 0.000000030 0.000000326 0.000000005 33 1 -0.000000499 0.000000045 -0.000000348 34 1 -0.000000286 0.000000657 -0.000000169 35 1 0.000000349 0.000001144 0.000000352 36 1 0.000000244 -0.000000007 0.000000181 37 1 -0.000000466 -0.000000311 -0.000000390 38 1 -0.000000331 -0.000000584 -0.000000282 39 1 -0.000000157 -0.000000759 -0.000000163 40 1 0.000000538 -0.000000480 0.000000374 41 1 0.000000360 -0.000000276 0.000000243 42 1 0.000000159 -0.000000195 0.000000089 43 1 -0.000000112 -0.000000314 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000054 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 48 DE= 3.18D-11 DEPred=-2.50D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00271 0.00548 0.00670 0.01117 Eigenvalues --- 0.01283 0.01446 0.01547 0.01588 0.01796 Eigenvalues --- 0.01809 0.01838 0.01899 0.02009 0.02062 Eigenvalues --- 0.02093 0.02113 0.02129 0.02130 0.02167 Eigenvalues --- 0.02169 0.02183 0.02197 0.02202 0.02240 Eigenvalues --- 0.02277 0.02370 0.02443 0.02457 0.02474 Eigenvalues --- 0.02573 0.04039 0.04641 0.05397 0.05506 Eigenvalues --- 0.05700 0.06592 0.06612 0.07273 0.07381 Eigenvalues --- 0.07873 0.08444 0.09174 0.11730 0.12791 Eigenvalues --- 0.15117 0.15570 0.15848 0.15903 0.15967 Eigenvalues --- 0.15998 0.16002 0.16006 0.16025 0.16081 Eigenvalues --- 0.16131 0.16484 0.18700 0.21157 0.22015 Eigenvalues --- 0.22894 0.23053 0.23431 0.23679 0.23882 Eigenvalues --- 0.24069 0.24519 0.24739 0.24848 0.24964 Eigenvalues --- 0.25069 0.25541 0.25884 0.25993 0.26360 Eigenvalues --- 0.27078 0.29631 0.32580 0.33951 0.34393 Eigenvalues --- 0.34567 0.34910 0.35000 0.35272 0.35294 Eigenvalues --- 0.35311 0.35388 0.35418 0.35583 0.35766 Eigenvalues --- 0.35895 0.36126 0.36419 0.37163 0.40047 Eigenvalues --- 0.40961 0.41349 0.41520 0.41754 0.42354 Eigenvalues --- 0.43659 0.43856 0.44723 0.44839 0.45434 Eigenvalues --- 0.45850 0.46492 0.46594 0.46976 0.48446 Eigenvalues --- 0.48646 0.51404 0.52215 0.52497 0.53050 Eigenvalues --- 0.53643 0.54109 0.55125 0.56442 0.57207 Eigenvalues --- 0.60029 0.67343 1.26169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.54774692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64957 0.35043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 0.00000 0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 -0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 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2.60982 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65699 0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 -0.00000 0.00000 -0.00000 2.04525 R35 2.77641 -0.00000 -0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 0.00000 -0.00000 0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 -0.00000 -0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 -0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A7 2.24797 -0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 0.00000 0.00000 0.00000 0.00000 1.95547 A9 2.01094 -0.00000 -0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 -0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 -0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 0.00000 -0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 -0.00000 -0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 0.00000 -0.00000 -0.00000 -0.00000 1.95601 A23 1.95951 0.00000 -0.00000 0.00000 -0.00000 1.95951 A24 1.90626 0.00000 -0.00000 0.00000 0.00000 1.90626 A25 1.93891 -0.00000 -0.00000 0.00000 -0.00000 1.93891 A26 1.87548 -0.00000 0.00000 -0.00000 0.00000 1.87548 A27 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A28 2.12770 -0.00000 -0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 A30 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 -0.00000 -0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 -0.00000 0.00000 -0.00000 0.00000 2.07540 A33 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 A34 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A35 2.12653 0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 0.00000 -0.00000 0.00000 0.00000 2.07758 A37 2.06184 -0.00000 0.00000 -0.00000 0.00000 2.06184 A38 2.14293 -0.00000 -0.00000 -0.00000 -0.00000 2.14293 A39 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A40 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 A41 2.08976 0.00000 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2.10860 A60 2.07085 -0.00000 -0.00000 -0.00000 -0.00000 2.07085 A61 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A64 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 0.00000 -0.00000 0.00000 0.00000 2.09082 A66 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A67 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A68 2.09375 -0.00000 -0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10269 A70 2.10483 0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 A74 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 -0.00000 0.00000 0.00000 -0.00813 D2 3.07565 -0.00000 -0.00000 -0.00000 -0.00000 3.07565 D3 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D4 3.13051 0.00000 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0.00000 0.07170 D59 3.13627 -0.00000 -0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 -0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 -0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 -0.00000 0.00000 0.00000 0.07897 D65 0.08004 -0.00000 -0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 -0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 -0.00000 0.00000 -0.03511 D68 3.06189 -0.00000 0.00000 -0.00000 -0.00000 3.06189 D69 3.04943 -0.00000 -0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 -0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06242 -0.00000 -0.00000 0.00000 -0.00000 0.06242 D72 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D73 -3.07062 0.00000 -0.00000 0.00000 0.00000 -3.07062 D74 0.00853 -0.00000 -0.00000 0.00000 -0.00000 0.00853 D75 0.00559 0.00000 0.00000 0.00000 0.00000 0.00559 D76 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D77 -3.12234 -0.00000 -0.00000 -0.00000 -0.00000 -3.12234 D78 0.00713 0.00000 0.00000 -0.00000 0.00000 0.00713 D79 -3.01312 0.00000 -0.00000 0.00000 -0.00000 -3.01312 D80 0.12585 0.00000 -0.00000 0.00000 -0.00000 0.12585 D81 0.14126 0.00000 -0.00000 0.00000 -0.00000 0.14125 D82 -3.00296 -0.00000 -0.00001 -0.00000 -0.00001 -3.00297 D83 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 -0.00000 0.00000 -0.00000 0.01133 D85 0.00356 -0.00000 -0.00000 0.00000 -0.00000 0.00356 D86 -3.12763 0.00000 -0.00000 0.00000 -0.00000 -3.12763 D87 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D88 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 0.00000 -0.00333 D90 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12998 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D94 -0.00809 -0.00000 0.00000 0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 -0.00000 0.00000 -0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 -0.00000 0.00000 -0.00280 D99 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 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 0.000009 0.000004 NO Predicted change in Energy=-5.784197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180980 5.337362 7.760752 2 9 0 -0.066081 7.398027 1.235392 3 9 0 2.942159 10.139556 4.857010 4 8 0 2.666567 5.910040 5.075319 5 1 0 1.718471 5.731031 5.009370 6 7 0 4.865229 6.191055 1.580644 7 7 0 4.824038 8.209606 2.602562 8 7 0 4.673342 7.214975 3.505117 9 7 0 1.850585 7.717909 8.777710 10 7 0 -0.032935 9.146882 15.999004 11 6 0 4.938471 7.543816 1.468196 12 6 0 4.689367 6.023496 2.878693 13 6 0 4.376300 7.505365 4.882700 14 6 0 2.866160 7.303579 5.167762 15 6 0 2.033769 8.086832 4.105559 16 6 0 1.298547 7.379793 3.150914 17 6 0 0.637101 8.089820 2.157749 18 6 0 0.641422 9.487208 2.122859 19 6 0 1.402855 10.180574 3.049396 20 6 0 2.095903 9.476661 3.998314 21 6 0 2.500656 7.834310 6.496183 22 6 0 2.165131 7.109384 7.622779 23 6 0 1.772515 5.494019 9.386894 24 6 0 1.638507 6.841582 9.765050 25 6 0 1.282364 7.313068 11.110210 26 6 0 1.203043 6.432962 12.198666 27 6 0 0.863853 6.900466 13.459445 28 6 0 0.600358 8.264759 13.644630 29 6 0 0.679533 9.154804 12.563418 30 6 0 1.019054 8.676812 11.307930 31 6 0 0.251154 8.751063 14.943051 32 1 0 5.088358 8.053135 0.525949 33 1 0 4.570779 5.088820 3.405842 34 1 0 1.273467 6.296790 3.125788 35 1 0 0.008714 9.985256 1.387225 36 1 0 2.498209 8.912167 6.618069 37 1 0 1.633471 4.615552 10.003609 38 1 0 1.414437 5.376057 12.075292 39 1 0 0.805016 6.217801 14.300491 40 1 0 0.474208 10.209563 12.713644 41 1 0 1.082891 9.354795 10.463759 42 1 0 4.666276 8.535885 5.074813 43 1 0 4.940755 6.833365 5.533241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202496 0.000000 3 F 5.663230 5.448083 0.000000 4 O 2.788423 4.942319 4.244104 0.000000 5 H 2.817622 4.495154 4.577743 0.967099 0.000000 6 N 6.791739 5.088596 5.479365 4.138338 4.676524 7 N 6.468575 5.142089 3.514073 4.007145 4.645493 8 N 5.277095 5.258070 3.657566 2.862785 3.632648 9 N 2.609669 7.788613 4.735800 4.200228 4.262104 10 N 9.342519 14.866870 11.575000 11.708601 11.640770 11 C 7.215847 5.012085 4.712450 4.565316 5.118057 12 C 5.531481 5.215752 4.889624 2.988270 3.667635 13 C 4.219342 5.748837 2.999397 2.346348 3.198182 14 C 3.325519 4.906169 2.853964 1.410791 1.953250 15 C 4.576209 3.622387 2.367177 2.465622 2.542850 16 C 5.118673 2.351971 3.637103 2.781184 2.519645 17 C 6.430647 1.350475 4.098869 4.169219 3.855514 18 C 7.167796 2.377569 3.632428 5.061064 4.858071 19 C 6.801401 3.631935 2.374575 4.892729 4.872325 20 C 5.594369 4.077822 1.375841 3.769135 3.898004 21 C 2.817104 5.869788 2.862861 2.397748 2.691879 22 C 1.777456 6.772026 4.175547 2.859968 2.988189 23 C 1.683961 8.570453 6.593097 4.422904 4.384269 24 C 2.564014 8.716095 6.055164 4.890629 4.884283 25 C 3.991215 9.966823 7.060203 6.348576 6.317696 26 C 4.674589 11.078601 8.406145 7.290913 7.241847 27 C 6.054191 12.269467 9.424063 8.632745 8.573315 28 C 6.759293 12.457309 9.285535 9.123980 9.068499 29 C 6.316076 11.487662 8.091844 8.399310 8.358544 30 C 5.008440 10.211211 6.888565 7.015323 6.988467 31 C 8.183093 13.777926 10.530795 10.548827 10.485782 32 H 8.256551 5.244113 5.264733 5.581639 6.070368 33 H 4.973746 5.616384 5.501657 2.662251 3.334576 34 H 4.819437 2.565289 4.533047 2.427133 2.016431 35 H 8.181901 2.592760 4.546242 6.105211 5.843084 36 H 3.766376 6.151537 2.192009 3.379524 3.649046 37 H 2.418922 9.354799 7.662556 5.199137 5.118002 38 H 4.382276 11.125813 8.782281 7.131099 7.081363 39 H 6.740671 13.147188 10.446382 9.416150 9.348598 40 H 7.154198 11.829916 8.235434 9.035283 8.997849 41 H 4.965059 9.503254 5.958890 6.588600 6.579209 42 H 4.860197 6.199281 2.364694 3.300591 4.069527 43 H 3.849180 6.622594 3.922062 2.496828 3.445678 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950919 6.871364 6.001761 0.000000 10 N 15.511867 14.280523 13.489942 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936897 15.441149 12 C 1.320581 2.207592 1.346211 6.762257 14.289795 13 C 3.587483 2.428056 1.438852 4.647097 12.070963 14 C 4.254574 3.351779 2.457264 3.772902 11.363025 15 C 4.241030 3.171699 2.843943 4.690272 12.118127 16 C 4.074318 3.663108 3.397332 5.663912 13.037210 17 C 4.670699 4.212202 4.344192 6.740530 13.897722 18 C 5.385088 4.399620 4.830120 6.991390 13.896690 19 C 5.482840 3.973521 4.438305 6.251301 13.069903 20 C 4.930467 3.316063 3.464341 5.098628 12.192508 21 C 5.696843 4.549642 3.748416 2.375185 9.921972 22 C 6.681411 5.786438 4.822595 1.342798 8.896293 23 C 8.425455 7.919178 6.780250 2.307138 7.766791 24 C 8.821532 7.957408 6.966808 1.337074 6.853488 25 C 10.242484 9.258905 8.327413 2.434611 5.384532 26 C 11.234434 10.409288 9.393206 3.711245 4.830690 27 C 12.554688 11.630513 10.663010 4.853916 3.507131 28 C 12.962605 11.822427 10.977294 5.054604 2.592736 29 C 12.121270 10.830003 10.087927 4.215165 3.508693 30 C 10.751379 9.512078 8.739261 2.830716 4.830510 31 C 14.366532 13.171641 12.358869 6.452675 1.162935 32 H 2.151630 2.099207 3.122530 8.870575 16.335218 33 H 2.152434 3.232446 2.130941 6.570276 14.008918 34 H 3.911446 4.066839 3.542048 5.856353 13.249505 35 H 6.165964 5.274212 5.823974 7.946862 14.635870 36 H 6.195392 4.693332 4.159583 2.551415 9.719246 37 H 9.158210 8.824536 7.630741 3.342841 7.697703 38 H 11.077446 10.458824 9.351469 4.067990 5.631121 39 H 13.352174 12.528423 11.510796 5.817616 3.488069 40 H 12.624308 11.187262 10.554490 4.857399 3.489997 41 H 10.159974 8.781006 8.117443 2.472147 5.650419 42 H 4.212722 2.498674 2.051536 4.723203 11.907723 43 H 4.005157 3.239837 2.080967 4.567072 11.816182 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194140 1.550000 0.000000 15 C 3.960789 3.579771 2.535646 1.560332 0.000000 16 C 4.013414 3.662145 3.533753 2.555561 1.397069 17 C 4.390375 4.605466 4.663534 3.827148 2.396802 18 C 4.761301 5.380934 5.049132 4.357652 2.798354 19 C 4.685431 5.302037 4.399900 3.860808 2.428433 20 C 4.268206 4.461385 3.141393 2.585187 1.395344 21 C 5.595354 4.599537 2.495911 1.476473 2.448843 22 C 6.764543 5.482452 3.543177 2.560521 3.652875 23 C 8.771016 7.151577 5.577901 4.719285 5.889264 24 C 8.956600 7.576208 5.636796 4.780757 5.808332 25 C 10.314495 9.001585 6.956386 6.149894 7.087203 26 C 11.416234 9.959117 8.046302 7.277194 8.302034 27 C 12.680949 11.285210 9.287828 8.539541 9.501124 28 C 12.946217 11.732376 9.571094 8.826949 9.647808 29 C 11.993239 10.939733 8.682175 7.931211 8.631911 30 C 10.652036 9.568872 7.343499 6.557381 7.297387 31 C 14.317824 13.141008 10.944371 10.222023 11.003187 32 H 1.081528 3.132736 4.448410 5.200617 4.705875 33 H 3.149075 1.079615 2.838771 3.303822 3.989248 34 H 4.211287 3.435713 3.764965 2.778480 2.177673 35 H 5.501789 6.310985 6.119151 5.445076 3.885126 36 H 5.860755 5.208505 2.918530 2.196892 2.685067 37 H 9.609944 7.879418 6.488285 5.668371 6.855437 38 H 11.385450 9.783750 8.064736 7.316886 8.440883 39 H 13.546644 12.065795 10.154147 9.425178 10.437420 40 H 12.389348 11.489864 9.157658 8.432468 9.002074 41 H 9.953155 9.035344 6.739077 5.952741 6.552755 42 H 3.750463 3.337001 1.087642 2.183492 2.840985 43 H 4.126661 2.786702 1.092427 2.158383 3.472754 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583640 4.728651 5.031381 4.311666 3.016702 22 C 4.563076 5.758706 6.182626 5.561394 4.329612 23 C 6.532093 7.764528 8.366071 7.890775 6.708413 24 C 6.644700 7.773799 8.148412 7.503627 6.356736 25 C 7.959592 9.009233 9.268775 8.556508 7.478104 26 C 9.097660 10.192423 10.543516 9.889068 8.792444 27 C 10.328820 11.366368 11.630087 10.927889 9.882699 28 C 10.554085 11.488272 11.586513 10.796913 9.836502 29 C 9.598388 10.460112 10.445919 9.596458 8.687387 30 C 8.264217 9.176942 9.228482 8.403094 7.431679 31 C 11.917713 12.808206 12.847239 12.034489 11.122808 32 H 4.659023 4.741076 4.937805 4.947394 4.799847 33 H 4.002630 5.102701 6.035868 6.007392 5.072394 34 H 1.083584 2.134717 3.403544 3.886689 3.398423 35 H 3.400398 2.140387 1.090655 2.178208 3.381244 36 H 3.975993 4.902492 4.897473 3.942598 2.709911 37 H 7.396798 8.638334 9.317908 8.909755 7.740012 38 H 9.147289 10.311470 10.795834 10.224985 9.083882 39 H 11.220823 12.287345 12.609937 11.943539 10.882160 40 H 10.006644 10.767858 10.616708 9.708806 8.895168 41 H 7.577918 8.413602 8.353625 7.467066 6.545458 42 H 4.047164 4.994246 5.081191 4.178185 2.941212 43 H 4.386312 5.611957 6.095724 5.467177 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789903 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013808 4.724605 3.018604 2.505810 1.402003 27 C 7.213752 5.983615 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213373 4.260789 2.791797 29 C 6.470821 5.549833 4.968527 3.755195 2.422233 30 C 5.104690 4.165412 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617684 5.690567 4.221598 32 H 6.510590 7.733106 9.801033 9.936314 11.272084 33 H 4.623130 5.258553 6.615697 7.218720 8.667078 34 H 3.902502 4.655997 6.332057 6.671571 8.048844 35 H 6.077647 7.197424 9.342211 9.095431 10.163622 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936739 38 H 6.192684 4.836614 2.714703 2.745029 2.168141 39 H 8.148345 6.872894 5.059975 4.653390 3.406665 40 H 6.957380 6.195743 5.915168 4.625267 3.407902 41 H 4.479240 3.779455 4.067039 2.667047 2.150892 42 H 2.683731 3.844836 6.018376 5.834071 7.026533 43 H 2.807709 3.485175 5.165485 5.367786 6.687042 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432875 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408584 13.654685 13.866749 12.866704 11.541201 33 H 9.511157 10.867304 11.431693 10.748731 9.377176 34 H 9.074173 10.359377 10.722500 9.878758 8.525062 35 H 11.442573 12.489424 12.391696 11.227062 10.057495 36 H 6.242353 7.315907 7.307088 6.222028 4.923220 37 H 2.882105 4.213781 5.257478 5.297871 4.309594 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195459 9.350673 9.489308 8.506256 7.223146 43 H 7.652366 8.913493 9.310347 8.542276 7.219769 31 32 33 34 35 31 C 0.000000 32 H 15.222959 0.000000 33 H 12.852173 4.165194 0.000000 34 H 12.112649 4.939363 3.522767 0.000000 35 H 13.614052 5.502514 6.990160 4.269307 0.000000 36 H 8.624415 6.675382 5.406655 4.531690 5.891590 37 H 6.588728 10.657357 7.237560 7.089470 10.281811 38 H 4.579076 12.411759 9.230620 8.997846 11.724144 39 H 2.671528 14.541440 11.582269 11.184797 13.475172 40 H 2.673431 13.209105 11.385915 10.386317 11.338199 41 H 4.595686 10.793431 8.954222 7.951951 9.161594 42 H 10.813035 4.593840 3.831037 4.508148 6.114888 43 H 10.687116 5.155831 2.775994 4.419586 7.172788 36 37 38 39 40 36 H 0.000000 37 H 5.538100 0.000000 38 H 6.592414 2.217705 0.000000 39 H 8.315415 4.660122 2.455899 0.000000 40 H 6.552546 6.323064 4.965310 4.308327 0.000000 41 H 4.121697 4.793256 4.305498 4.963714 2.482560 42 H 2.687702 6.989990 8.340604 10.266255 8.872788 43 H 3.385897 5.986736 7.573447 9.713287 9.105325 41 42 43 41 H 0.000000 42 H 6.523190 0.000000 43 H 6.749128 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400423 0.0577835 0.0549565 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1655431824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1207774701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3194 1059. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000406 -0.000000125 -0.000000283 2 9 -0.000000085 0.000001166 -0.000000008 3 9 0.000000432 0.000000142 0.000000336 4 8 -0.000000308 0.000000146 -0.000000243 5 1 -0.000000368 0.000000333 -0.000000243 6 7 -0.000000307 0.000000241 -0.000000210 7 7 0.000000064 0.000000085 0.000000064 8 7 -0.000000098 0.000000007 -0.000000053 9 7 0.000000021 -0.000000235 0.000000039 10 7 0.000000387 -0.000000838 0.000000212 11 6 -0.000000052 0.000000233 -0.000000056 12 6 -0.000000334 0.000000105 -0.000000242 13 6 -0.000000020 -0.000000128 -0.000000046 14 6 -0.000000079 0.000000123 -0.000000047 15 6 0.000000066 0.000000371 0.000000089 16 6 -0.000000089 0.000000655 -0.000000032 17 6 0.000000033 0.000000887 0.000000085 18 6 0.000000280 0.000000879 0.000000239 19 6 0.000000437 0.000000766 0.000000362 20 6 0.000000321 0.000000385 0.000000283 21 6 0.000000030 -0.000000011 0.000000050 22 6 -0.000000073 -0.000000078 -0.000000051 23 6 -0.000000345 -0.000000262 -0.000000291 24 6 -0.000000084 -0.000000257 -0.000000126 25 6 -0.000000008 -0.000000415 -0.000000032 26 6 -0.000000148 -0.000000532 -0.000000165 27 6 -0.000000036 -0.000000701 -0.000000093 28 6 0.000000198 -0.000000641 0.000000075 29 6 0.000000344 -0.000000470 0.000000174 30 6 0.000000235 -0.000000401 0.000000146 31 6 0.000000259 -0.000000699 0.000000289 32 1 0.000000018 0.000000335 0.000000031 33 1 -0.000000482 0.000000036 -0.000000361 34 1 -0.000000267 0.000000673 -0.000000166 35 1 0.000000373 0.000001139 0.000000341 36 1 0.000000238 -0.000000020 0.000000170 37 1 -0.000000500 -0.000000312 -0.000000402 38 1 -0.000000342 -0.000000558 -0.000000286 39 1 -0.000000169 -0.000000753 -0.000000159 40 1 0.000000525 -0.000000469 0.000000379 41 1 0.000000350 -0.000000289 0.000000256 42 1 0.000000145 -0.000000200 0.000000100 43 1 -0.000000156 -0.000000313 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000351 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 0.000000017 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 49 DE= 1.36D-11 DEPred=-5.78D-12 R=-2.36D+00 Trust test=-2.36D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00256 0.00549 0.00659 0.01113 Eigenvalues --- 0.01289 0.01434 0.01560 0.01576 0.01796 Eigenvalues --- 0.01831 0.01856 0.01870 0.02017 0.02062 Eigenvalues --- 0.02090 0.02108 0.02127 0.02129 0.02167 Eigenvalues --- 0.02168 0.02183 0.02197 0.02202 0.02234 Eigenvalues --- 0.02280 0.02361 0.02442 0.02456 0.02474 Eigenvalues --- 0.02576 0.04016 0.04638 0.05389 0.05511 Eigenvalues --- 0.05699 0.06539 0.06648 0.07332 0.07345 Eigenvalues --- 0.07876 0.08444 0.09182 0.11754 0.12795 Eigenvalues --- 0.15156 0.15607 0.15848 0.15885 0.15969 Eigenvalues --- 0.15997 0.16002 0.16006 0.16027 0.16083 Eigenvalues --- 0.16127 0.16462 0.18785 0.21271 0.22016 Eigenvalues --- 0.22934 0.23078 0.23412 0.23698 0.23903 Eigenvalues --- 0.24070 0.24537 0.24739 0.24842 0.24964 Eigenvalues --- 0.25080 0.25559 0.25882 0.26007 0.26352 Eigenvalues --- 0.27093 0.29619 0.32543 0.34000 0.34385 Eigenvalues --- 0.34512 0.34911 0.35019 0.35275 0.35293 Eigenvalues --- 0.35312 0.35388 0.35421 0.35585 0.35768 Eigenvalues --- 0.35901 0.36119 0.36444 0.37302 0.40340 Eigenvalues --- 0.40997 0.41371 0.41523 0.41772 0.42356 Eigenvalues --- 0.43661 0.43877 0.44730 0.44849 0.45434 Eigenvalues --- 0.45887 0.46477 0.46597 0.46983 0.48477 Eigenvalues --- 0.48640 0.51442 0.52222 0.52493 0.53077 Eigenvalues --- 0.53645 0.54138 0.55204 0.56431 0.57261 Eigenvalues --- 0.60041 0.67335 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.40358272D-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= 3.22016993D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 0.00000 0.00000 3.35891 R2 3.18223 -0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 -0.00000 0.00000 0.00000 0.00000 2.55203 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 -0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 -0.00000 0.00000 -0.00000 -0.00000 2.52670 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R23 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R30 2.58848 0.00000 0.00000 0.00000 0.00000 2.58848 R31 2.60982 -0.00000 0.00000 -0.00000 -0.00000 2.60982 R32 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 -0.00000 0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 -0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R46 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 -0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A7 2.24797 0.00000 0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 -0.00000 0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21983 -0.00000 0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 -0.00000 0.00000 0.00000 0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 -0.00000 0.00000 -0.00000 -0.00000 1.95601 A23 1.95951 0.00000 0.00000 -0.00000 -0.00000 1.95951 A24 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93891 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A26 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 A30 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 -0.00000 0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A33 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 A34 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A35 2.12653 0.00000 0.00000 0.00000 0.00000 2.12653 A36 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 A38 2.14293 -0.00000 0.00000 -0.00000 -0.00000 2.14293 A39 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A40 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 A41 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A42 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A43 2.22108 0.00000 0.00000 -0.00000 -0.00000 2.22108 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01459 0.00000 0.00000 0.00000 0.00000 2.01459 A46 1.96830 0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 -0.00000 0.00000 -0.00000 -0.00000 2.19501 A48 2.11841 0.00000 0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 0.00000 0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A51 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99812 0.00000 0.00000 0.00000 0.00000 1.99812 A53 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A54 2.18575 -0.00000 0.00000 -0.00000 -0.00000 2.18575 A55 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A57 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 0.00000 0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A60 2.07085 -0.00000 0.00000 0.00000 0.00000 2.07085 A61 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A63 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A64 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A65 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A66 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A67 2.08675 -0.00000 0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A69 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A70 2.10483 0.00000 0.00000 -0.00000 -0.00000 2.10483 A71 2.07933 -0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A73 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 A74 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D2 3.07565 -0.00000 0.00000 -0.00000 -0.00000 3.07565 D3 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D4 3.13051 0.00000 0.00000 -0.00001 -0.00001 3.13050 D5 -2.88255 -0.00000 0.00000 -0.00001 -0.00001 -2.88256 D6 -0.81796 -0.00000 0.00000 -0.00001 -0.00001 -0.81797 D7 1.29486 0.00000 0.00000 -0.00000 -0.00000 1.29486 D8 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D9 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D10 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D11 3.13053 0.00000 0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 -0.00000 0.00000 0.00000 0.00000 -0.01169 D13 -3.03066 -0.00000 0.00000 0.00000 0.00000 -3.03066 D14 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12732 0.00000 0.00000 0.00000 0.00000 -3.12732 D16 0.01488 0.00000 0.00000 -0.00000 -0.00000 0.01488 D17 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D18 3.02142 0.00000 0.00000 -0.00000 -0.00000 3.02141 D19 -0.11988 0.00000 0.00000 -0.00000 -0.00000 -0.11988 D20 1.75473 0.00000 0.00000 0.00000 0.00000 1.75473 D21 -0.35516 0.00000 0.00000 0.00000 0.00000 -0.35516 D22 -2.44390 0.00000 0.00000 0.00000 0.00000 -2.44390 D23 -1.23868 0.00000 0.00000 0.00000 0.00000 -1.23868 D24 2.93462 0.00000 0.00000 0.00000 0.00000 2.93462 D25 0.84587 -0.00000 0.00000 0.00000 0.00000 0.84588 D26 0.01279 0.00000 0.00000 0.00000 0.00000 0.01280 D27 -3.07386 0.00000 0.00000 0.00001 0.00001 -3.07385 D28 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D29 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D30 1.20709 -0.00000 0.00000 -0.00000 -0.00000 1.20709 D31 -0.89098 -0.00000 0.00000 0.00000 0.00000 -0.89098 D32 -2.95671 -0.00000 0.00000 -0.00000 -0.00000 -2.95672 D33 -2.99500 0.00000 0.00000 -0.00000 -0.00000 -2.99500 D34 1.19012 0.00000 0.00000 0.00000 0.00000 1.19012 D35 -0.87562 -0.00000 0.00000 -0.00000 -0.00000 -0.87562 D36 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89368 D37 -2.99175 0.00000 0.00000 0.00000 0.00000 -2.99175 D38 1.22569 -0.00000 0.00000 -0.00000 -0.00000 1.22569 D39 -0.08496 -0.00000 0.00000 -0.00001 -0.00001 -0.08497 D40 -3.12093 0.00000 0.00000 -0.00000 -0.00000 -3.12093 D41 1.93261 -0.00000 0.00000 -0.00001 -0.00001 1.93261 D42 -1.10335 0.00000 0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24559 -0.00000 0.00000 -0.00001 -0.00001 -2.24560 D44 1.00163 -0.00000 0.00000 -0.00001 -0.00001 1.00162 D45 0.14455 0.00000 0.00000 0.00001 0.00001 0.14456 D46 -3.00574 -0.00000 0.00000 0.00001 0.00001 -3.00573 D47 -1.89591 0.00000 0.00000 0.00002 0.00002 -1.89590 D48 1.23699 0.00000 0.00000 0.00001 0.00001 1.23700 D49 2.30304 0.00000 0.00000 0.00002 0.00002 2.30306 D50 -0.84724 0.00000 0.00000 0.00001 0.00001 -0.84723 D51 -3.06588 0.00000 0.00000 0.00000 0.00000 -3.06587 D52 0.01331 0.00000 0.00000 0.00000 0.00000 0.01332 D53 -0.02616 0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 -0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 -0.00000 0.00000 -0.00000 -0.00000 0.01775 D56 3.10879 -0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 -0.00000 0.00000 0.00000 0.00000 -3.01934 D58 0.07170 -0.00000 0.00000 -0.00000 -0.00000 0.07170 D59 3.13627 -0.00000 0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 0.00000 0.00000 0.00000 -0.04828 D61 0.05496 0.00000 0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 0.00000 0.00000 -0.00000 -0.00000 0.07897 D65 0.08004 -0.00000 0.00000 -0.00000 -0.00000 0.08004 D66 -3.01905 -0.00000 0.00000 -0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 0.00000 0.00000 -0.03511 D68 3.06189 0.00000 0.00000 0.00000 0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 -0.00000 0.00000 -0.00000 -0.00000 -0.04044 D71 0.06242 -0.00000 0.00000 -0.00001 -0.00001 0.06242 D72 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 D73 -3.07062 0.00000 0.00000 0.00000 0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 -0.00000 -0.00000 0.00853 D75 0.00559 0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 0.00000 0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 -0.00000 0.00000 0.00001 0.00001 -3.12233 D78 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01312 0.00000 0.00000 0.00007 0.00007 -3.01305 D80 0.12585 0.00000 0.00000 0.00007 0.00007 0.12592 D81 0.14125 0.00000 0.00000 0.00008 0.00008 0.14133 D82 -3.00297 0.00000 0.00000 0.00008 0.00008 -3.00289 D83 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 0.00000 0.00001 0.00001 0.01134 D85 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00357 D86 -3.12763 0.00000 0.00000 0.00001 0.00001 -3.12762 D87 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12998 -0.00000 0.00000 -0.00001 -0.00001 3.12997 D94 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 -0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 0.00000 0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.547318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180951 5.337363 7.760748 2 9 0 -0.066050 7.398064 1.235352 3 9 0 2.942167 10.139556 4.857018 4 8 0 2.666529 5.910043 5.075315 5 1 0 1.718431 5.731045 5.009364 6 7 0 4.865225 6.191035 1.580658 7 7 0 4.824050 8.209585 2.602577 8 7 0 4.673334 7.214955 3.505130 9 7 0 1.850571 7.717912 8.777710 10 7 0 -0.032911 9.146871 15.999017 11 6 0 4.938484 7.543795 1.468212 12 6 0 4.689349 6.023477 2.878705 13 6 0 4.376283 7.505348 4.882710 14 6 0 2.866139 7.303579 5.167760 15 6 0 2.033767 8.086842 4.105550 16 6 0 1.298552 7.379812 3.150893 17 6 0 0.637126 8.089848 2.157721 18 6 0 0.641461 9.487236 2.122833 19 6 0 1.402887 10.180593 3.049383 20 6 0 2.095915 9.476671 3.998309 21 6 0 2.500634 7.834312 6.496181 22 6 0 2.165109 7.109386 7.622777 23 6 0 1.772498 5.494021 9.386893 24 6 0 1.638498 6.841584 9.765051 25 6 0 1.282363 7.313069 11.110213 26 6 0 1.203134 6.432975 12.198685 27 6 0 0.863950 6.900475 13.459467 28 6 0 0.600371 8.264754 13.644638 29 6 0 0.679455 9.154788 12.563409 30 6 0 1.018971 8.676799 11.307919 31 6 0 0.251173 8.751055 14.943062 32 1 0 5.088386 8.053113 0.525966 33 1 0 4.570744 5.088802 3.405852 34 1 0 1.273463 6.296810 3.125764 35 1 0 0.008769 9.985292 1.387191 36 1 0 2.498191 8.912168 6.618067 37 1 0 1.633449 4.615554 10.003608 38 1 0 1.414599 5.376082 12.075320 39 1 0 0.805185 6.217820 14.300526 40 1 0 0.474065 10.209535 12.713626 41 1 0 1.082738 9.354772 10.463736 42 1 0 4.666270 8.535865 5.074827 43 1 0 4.940725 6.833340 5.533256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202519 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788422 4.942318 4.244103 0.000000 5 H 2.817627 4.495163 4.577741 0.967099 0.000000 6 N 6.791729 5.088578 5.479371 4.138338 4.676530 7 N 6.468567 5.142076 3.514083 4.007146 4.645499 8 N 5.277083 5.258059 3.657572 2.862786 3.632653 9 N 2.609669 7.788639 4.735797 4.200227 4.262104 10 N 9.342517 14.866918 11.575002 11.708600 11.640770 11 C 7.215839 5.012068 4.712459 4.565317 5.118063 12 C 5.531469 5.215738 4.889630 2.988271 3.667640 13 C 4.219329 5.748831 2.999401 2.346349 3.198183 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576217 3.622387 2.367177 2.465621 2.542853 16 C 5.118690 2.351972 3.637103 2.781183 2.519652 17 C 6.430667 1.350475 4.098869 4.169219 3.855521 18 C 7.167814 2.377569 3.632428 5.061063 4.858076 19 C 6.801412 3.631935 2.374575 4.892728 4.872327 20 C 5.594376 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869795 2.862859 2.397747 2.691876 22 C 1.777457 6.772045 4.175545 2.859967 2.988189 23 C 1.683961 8.570488 6.593095 4.422904 4.384274 24 C 2.564014 8.716129 6.055160 4.890628 4.884285 25 C 3.991214 9.966861 7.060201 6.348574 6.317698 26 C 4.674588 11.078668 8.406132 7.290911 7.241862 27 C 6.054190 12.269535 9.424053 8.632743 8.573327 28 C 6.759291 12.457353 9.285535 9.123978 9.068500 29 C 6.316073 11.487678 8.091854 8.399309 8.358534 30 C 5.008438 10.211221 6.888576 7.015322 6.988455 31 C 8.183090 13.777972 10.530796 10.548826 10.485783 32 H 8.256545 5.244094 5.264742 5.581640 6.070375 33 H 4.973732 5.616371 5.501661 2.662251 3.334580 34 H 4.819455 2.565290 4.533046 2.427132 2.016441 35 H 8.181921 2.592759 4.546242 6.105211 5.843090 36 H 3.766376 6.151542 2.192006 3.379524 3.649040 37 H 2.418923 9.354836 7.662554 5.199137 5.118008 38 H 4.382275 11.125899 8.782257 7.131095 7.081387 39 H 6.740670 13.147273 10.446366 9.416148 9.348617 40 H 7.154196 11.829914 8.235455 9.035282 8.997831 41 H 4.965057 9.503236 5.958913 6.588599 6.579185 42 H 4.860184 6.199274 2.364698 3.300591 4.069527 43 H 3.849158 6.622589 3.922065 2.496829 3.445678 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950915 6.871360 6.001755 0.000000 10 N 15.511860 14.280518 13.489932 7.598468 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441144 12 C 1.320581 2.207592 1.346211 6.762250 14.289784 13 C 3.587483 2.428056 1.438852 4.647088 12.070952 14 C 4.254574 3.351780 2.457264 3.772902 11.363026 15 C 4.241028 3.171699 2.843942 4.690282 12.118143 16 C 4.074308 3.663101 3.397325 5.663930 13.037238 17 C 4.670687 4.212193 4.344184 6.740552 13.897760 18 C 5.385079 4.399614 4.830115 6.991412 13.896730 19 C 5.482838 3.973520 4.438304 6.251316 13.069932 20 C 4.930468 3.316066 3.464343 5.098637 12.192525 21 C 5.696843 4.549642 3.748415 2.375185 9.921974 22 C 6.681407 5.786434 4.822588 1.342798 8.896293 23 C 8.425444 7.919167 6.780236 2.307139 7.766788 24 C 8.821523 7.957399 6.966796 1.337074 6.853488 25 C 10.242474 9.258896 8.327401 2.434611 5.384532 26 C 11.234409 10.409258 9.393172 3.711240 4.830690 27 C 12.554665 11.630487 10.662980 4.853913 3.507131 28 C 12.962597 11.822420 10.977283 5.054604 2.592736 29 C 12.121276 10.830017 10.087936 4.215169 3.508693 30 C 10.751386 9.512092 8.739272 2.830721 4.830510 31 C 14.366524 13.171635 12.358859 6.452676 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335216 33 H 2.152434 3.232446 2.130941 6.570268 14.008904 34 H 3.911432 4.066830 3.542038 5.856370 13.249532 35 H 6.165953 5.274204 5.823968 7.946887 14.635920 36 H 6.195394 4.693336 4.159586 2.551415 9.719249 37 H 9.158198 8.824525 7.630727 3.342841 7.697696 38 H 11.077405 10.458774 9.351415 4.067981 5.631122 39 H 13.352141 12.528384 11.510753 5.817611 3.488068 40 H 12.624326 11.187291 10.554514 4.857406 3.489997 41 H 10.159996 8.781041 8.117475 2.472158 5.650419 42 H 4.212722 2.498674 2.051536 4.723193 11.907710 43 H 4.005158 3.239837 2.080967 4.567056 11.816160 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194140 1.550000 0.000000 15 C 3.960787 3.579769 2.535645 1.560331 0.000000 16 C 4.013404 3.662136 3.533748 2.555560 1.397069 17 C 4.390362 4.605456 4.663530 3.827147 2.396802 18 C 4.761292 5.380927 5.049129 4.357652 2.798354 19 C 4.685430 5.302036 4.399899 3.860808 2.428434 20 C 4.268208 4.461386 3.141394 2.585186 1.395345 21 C 5.595354 4.599536 2.495910 1.476473 2.448847 22 C 6.764540 5.482446 3.543169 2.560520 3.652883 23 C 8.771007 7.151563 5.577885 4.719284 5.889276 24 C 8.956593 7.576196 5.636781 4.780756 5.808343 25 C 10.314487 9.001573 6.956371 6.149893 7.087216 26 C 11.416208 9.959086 8.046262 7.277186 8.302051 27 C 12.680926 11.285182 9.287794 8.539535 9.501142 28 C 12.946211 11.732365 9.571081 8.826949 9.647822 29 C 11.993250 10.939738 8.682185 7.931217 8.631921 30 C 10.652048 9.568879 7.343511 6.557387 7.297395 31 C 14.317819 13.140997 10.944359 10.222023 11.003203 32 H 1.081528 3.132736 4.448411 5.200618 4.705874 33 H 3.149075 1.079615 2.838771 3.303822 3.989245 34 H 4.211275 3.435700 3.764959 2.778479 2.177673 35 H 5.501778 6.310977 6.119147 5.445075 3.885126 36 H 5.860758 5.208507 2.918533 2.196893 2.685068 37 H 9.609934 7.879404 6.488269 5.668371 6.855449 38 H 11.385407 9.783702 8.064675 7.316871 8.440902 39 H 13.546611 12.065757 10.154099 9.425169 10.437442 40 H 12.389372 11.489881 9.157684 8.432478 9.002081 41 H 9.953184 9.035367 6.739114 5.952754 6.552757 42 H 3.750463 3.337001 1.087642 2.183492 2.840983 43 H 4.126662 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583646 4.728657 5.031387 4.311670 3.016704 22 C 4.563091 5.758722 6.182641 5.561405 4.329618 23 C 6.532115 7.764556 8.366097 7.890792 6.708423 24 C 6.644722 7.773827 8.148438 7.503645 6.356746 25 C 7.959616 9.009264 9.268806 8.556530 7.478116 26 C 9.097699 10.192475 10.543565 9.889098 8.792457 27 C 10.328859 11.366421 11.630137 10.927922 9.882714 28 C 10.554111 11.488308 11.586550 10.796939 9.836516 29 C 9.598400 10.460127 10.445937 9.596475 8.687399 30 C 8.264225 9.176952 9.228495 8.403107 7.431689 31 C 11.917741 12.808243 12.847278 12.034517 11.122823 32 H 4.659014 4.741064 4.937796 4.947394 4.799850 33 H 4.002621 5.102692 6.035862 6.007390 5.072394 34 H 1.083584 2.134717 3.403544 3.886690 3.398423 35 H 3.400398 2.140387 1.090655 2.178208 3.381245 36 H 3.975996 4.902496 4.897477 3.942600 2.709911 37 H 7.396822 8.638363 9.317936 8.909773 7.740022 38 H 9.147338 10.311536 10.795894 10.225018 9.083894 39 H 11.220871 12.287410 12.609999 11.943577 10.882176 40 H 10.006646 10.767859 10.616714 9.708817 8.895180 41 H 7.577909 8.413590 8.353618 7.467068 6.545466 42 H 4.047159 4.994241 5.081187 4.178183 2.941212 43 H 4.386309 5.611953 6.095721 5.467177 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222245 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469214 0.000000 26 C 6.013801 4.724601 3.018605 2.505809 1.402003 27 C 7.213747 5.983612 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213370 4.260788 2.791797 29 C 6.470828 5.549836 4.968522 3.755195 2.422232 30 C 5.104697 4.165415 3.793180 2.476342 1.402934 31 C 8.789214 7.742402 6.617681 5.690566 4.221598 32 H 6.510591 7.733104 9.801025 9.936308 11.272079 33 H 4.623128 5.258546 6.615681 7.218707 8.667064 34 H 3.902508 4.656011 6.332080 6.671593 8.048868 35 H 6.077654 7.197442 9.342242 9.095463 10.163660 36 H 1.084729 2.090552 4.458336 3.863923 4.920847 37 H 4.838848 3.488584 1.082301 2.238782 2.936736 38 H 6.192670 4.836605 2.714708 2.745026 2.168141 39 H 8.148337 6.872890 5.059976 4.653388 3.406665 40 H 6.957391 6.195748 5.915163 4.625267 3.407902 41 H 4.479255 3.779462 4.067033 2.667048 2.150892 42 H 2.683729 3.844827 6.018359 5.834055 7.026517 43 H 2.807706 3.485161 5.165458 5.367761 6.687017 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408561 13.654665 13.866745 12.866717 11.541214 33 H 9.511125 10.867275 11.431679 10.748732 9.377179 34 H 9.074214 10.359417 10.722526 9.878766 8.525067 35 H 11.442633 12.489487 12.391741 11.227084 10.057510 36 H 6.242345 7.315901 7.307090 6.222039 4.923231 37 H 2.882109 4.213782 5.257472 5.297861 4.309584 38 H 1.084877 2.131397 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159185 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878898 3.396904 2.147384 1.084601 42 H 8.195414 9.350632 9.489294 8.506270 7.223164 43 H 7.652308 8.913441 9.310324 8.542283 7.219780 31 32 33 34 35 31 C 0.000000 32 H 15.222956 0.000000 33 H 12.852159 4.165194 0.000000 34 H 12.112675 4.939351 3.522755 0.000000 35 H 13.614100 5.502502 6.990152 4.269307 0.000000 36 H 8.624418 6.675386 5.406656 4.531692 5.891594 37 H 6.588722 10.657349 7.237544 7.089495 10.281843 38 H 4.579077 12.411719 9.230572 8.997900 11.724217 39 H 2.671528 14.541410 11.582229 11.184847 13.475249 40 H 2.673431 13.209131 11.385927 10.386315 11.338205 41 H 4.595687 10.793461 8.954240 7.951939 9.161584 42 H 10.813022 4.593839 3.831037 4.508142 6.114884 43 H 10.687094 5.155832 2.775995 4.419581 7.172785 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592396 2.217722 0.000000 39 H 8.315405 4.660127 2.455901 0.000000 40 H 6.552563 6.323053 4.965311 4.308328 0.000000 41 H 4.121720 4.793244 4.305498 4.963715 2.482561 42 H 2.687705 6.989973 8.340533 10.266198 8.872824 43 H 3.385899 5.986710 7.573359 9.713217 9.105353 41 42 43 41 H 0.000000 42 H 6.523239 0.000000 43 H 6.749171 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400436 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1653791690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1206134128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000073 0.000041 -0.000023 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2551 369. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000391 -0.000000168 -0.000000351 2 9 -0.000000089 0.000001163 -0.000000004 3 9 0.000000483 0.000000212 0.000000428 4 8 -0.000000382 0.000000147 -0.000000245 5 1 -0.000000318 0.000000327 -0.000000248 6 7 -0.000000311 0.000000210 -0.000000147 7 7 0.000000030 0.000000146 0.000000044 8 7 -0.000000123 0.000000029 -0.000000073 9 7 0.000000023 -0.000000143 -0.000000012 10 7 0.000000362 -0.000000823 0.000000248 11 6 -0.000000038 0.000000225 0.000000016 12 6 -0.000000324 0.000000045 -0.000000328 13 6 -0.000000028 -0.000000105 -0.000000080 14 6 0.000000038 0.000000093 -0.000000046 15 6 0.000000029 0.000000468 0.000000053 16 6 -0.000000087 0.000000643 -0.000000024 17 6 0.000000068 0.000000866 0.000000100 18 6 0.000000303 0.000001081 0.000000330 19 6 0.000000425 0.000000501 0.000000363 20 6 0.000000237 0.000000366 0.000000083 21 6 0.000000039 0.000000049 0.000000008 22 6 -0.000000081 -0.000000115 -0.000000012 23 6 -0.000000340 -0.000000256 -0.000000217 24 6 -0.000000081 -0.000000341 -0.000000107 25 6 -0.000000023 -0.000000424 -0.000000000 26 6 -0.000000143 -0.000000531 -0.000000137 27 6 -0.000000060 -0.000000693 -0.000000084 28 6 0.000000173 -0.000000606 0.000000142 29 6 0.000000363 -0.000000475 0.000000196 30 6 0.000000240 -0.000000357 0.000000183 31 6 0.000000326 -0.000000755 0.000000142 32 1 0.000000018 0.000000337 0.000000051 33 1 -0.000000486 0.000000045 -0.000000360 34 1 -0.000000264 0.000000675 -0.000000146 35 1 0.000000393 0.000001106 0.000000352 36 1 0.000000222 -0.000000018 0.000000164 37 1 -0.000000507 -0.000000314 -0.000000414 38 1 -0.000000381 -0.000000569 -0.000000285 39 1 -0.000000183 -0.000000751 -0.000000179 40 1 0.000000525 -0.000000478 0.000000369 41 1 0.000000354 -0.000000287 0.000000251 42 1 0.000000154 -0.000000212 0.000000098 43 1 -0.000000164 -0.000000313 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000025 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 50 DE= -4.32D-11 DEPred=-5.55D-12 R= 7.79D+00 Trust test= 7.79D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00276 0.00548 0.00677 0.01118 Eigenvalues --- 0.01288 0.01453 0.01568 0.01581 0.01797 Eigenvalues --- 0.01830 0.01856 0.01866 0.02016 0.02062 Eigenvalues --- 0.02096 0.02109 0.02127 0.02130 0.02166 Eigenvalues --- 0.02169 0.02184 0.02197 0.02202 0.02251 Eigenvalues --- 0.02281 0.02363 0.02440 0.02452 0.02474 Eigenvalues --- 0.02575 0.04011 0.04646 0.05394 0.05522 Eigenvalues --- 0.05706 0.06542 0.06605 0.07328 0.07350 Eigenvalues --- 0.07859 0.08444 0.09181 0.11765 0.12800 Eigenvalues --- 0.15162 0.15605 0.15851 0.15901 0.15969 Eigenvalues --- 0.15998 0.16002 0.16006 0.16026 0.16087 Eigenvalues --- 0.16130 0.16581 0.18896 0.21244 0.22015 Eigenvalues --- 0.22923 0.23064 0.23420 0.23700 0.23908 Eigenvalues --- 0.24070 0.24520 0.24742 0.24836 0.24967 Eigenvalues --- 0.25082 0.25551 0.25885 0.26001 0.26357 Eigenvalues --- 0.27086 0.29598 0.32539 0.33980 0.34391 Eigenvalues --- 0.34487 0.34909 0.35011 0.35274 0.35293 Eigenvalues --- 0.35313 0.35388 0.35418 0.35584 0.35765 Eigenvalues --- 0.35894 0.36119 0.36400 0.37161 0.40207 Eigenvalues --- 0.40996 0.41366 0.41492 0.41772 0.42356 Eigenvalues --- 0.43664 0.43850 0.44734 0.44810 0.45433 Eigenvalues --- 0.45870 0.46445 0.46595 0.46987 0.48441 Eigenvalues --- 0.48605 0.51435 0.52221 0.52493 0.53031 Eigenvalues --- 0.53607 0.54115 0.55166 0.56442 0.57281 Eigenvalues --- 0.60019 0.67091 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.16418688D-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: 0.29470 0.70530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 -0.00000 0.00000 0.00000 3.35891 R2 3.18223 0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 -0.00000 0.00000 -0.00000 2.55203 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 -0.00000 -0.00000 0.00000 -0.00000 1.82755 R6 2.66601 0.00000 -0.00000 0.00000 0.00000 2.66601 R7 2.56890 0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 -0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 -0.00000 -0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 -0.00000 0.00000 -0.00000 2.53752 R14 2.52670 0.00000 0.00000 -0.00000 0.00000 2.52670 R15 2.19763 0.00000 0.00000 -0.00000 0.00000 2.19763 R16 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92908 -0.00000 -0.00000 0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 -0.00000 0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 0.00000 0.00000 -0.00000 0.00000 2.94860 R22 2.79013 0.00000 -0.00000 0.00000 0.00000 2.79013 R23 2.64008 -0.00000 0.00000 -0.00000 0.00000 2.64008 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 -0.00000 0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R27 2.64152 0.00000 0.00000 -0.00000 0.00000 2.64152 R28 2.61781 -0.00000 -0.00000 0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 -0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 0.00000 -0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 -0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 0.00000 0.00000 0.00000 0.00000 2.77641 R36 2.64940 0.00000 0.00000 -0.00000 0.00000 2.64940 R37 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R38 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 -0.00000 -0.00000 -0.00000 -0.00000 2.05012 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R42 2.65065 0.00000 -0.00000 0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 -0.00000 0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 -0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 0.00000 -0.00000 0.00000 -0.00000 2.05037 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 -0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 0.00000 0.00000 -0.00000 0.00000 1.90287 A3 1.78723 -0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 -0.00000 0.00000 -0.00000 1.78474 A5 1.91694 0.00000 0.00000 -0.00000 0.00000 1.91694 A6 2.11048 -0.00000 -0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 -0.00000 0.00000 0.00000 0.00000 1.95547 A9 2.01094 0.00000 0.00000 -0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12124 -0.00000 -0.00000 0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 -0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 0.00000 -0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A16 1.88104 0.00000 0.00000 -0.00000 0.00000 1.88104 A17 1.91700 0.00000 -0.00000 0.00000 0.00000 1.91700 A18 1.92903 0.00000 0.00000 -0.00000 0.00000 1.92903 A19 1.89000 -0.00000 -0.00000 -0.00000 -0.00000 1.89000 A20 1.91760 -0.00000 -0.00000 0.00000 0.00000 1.91760 A21 1.82800 0.00000 -0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 -0.00000 0.00000 -0.00000 -0.00000 1.95601 A23 1.95951 -0.00000 0.00000 -0.00000 0.00000 1.95951 A24 1.90626 -0.00000 0.00000 -0.00000 0.00000 1.90626 A25 1.93891 -0.00000 0.00000 -0.00000 0.00000 1.93891 A26 1.87548 0.00000 -0.00000 0.00000 -0.00000 1.87548 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A29 2.06576 0.00000 0.00000 -0.00000 0.00000 2.06576 A30 2.07220 -0.00000 -0.00000 -0.00000 -0.00000 2.07220 A31 2.13393 -0.00000 0.00000 -0.00000 0.00000 2.13393 A32 2.07540 0.00000 -0.00000 0.00000 -0.00000 2.07540 A33 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 -0.00000 0.00000 2.09054 A35 2.12653 -0.00000 -0.00000 0.00000 -0.00000 2.12653 A36 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 -0.00000 -0.00000 0.00000 -0.00000 2.06184 A38 2.14293 0.00000 0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 0.00000 -0.00000 0.00000 2.07629 A40 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 A41 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A42 2.14430 -0.00000 -0.00000 0.00000 0.00000 2.14430 A43 2.22108 -0.00000 0.00000 -0.00000 0.00000 2.22108 A44 2.04748 0.00000 -0.00000 0.00000 -0.00000 2.04748 A45 2.01459 0.00000 -0.00000 0.00000 0.00000 2.01459 A46 1.96830 0.00000 -0.00000 -0.00000 -0.00000 1.96830 A47 2.19501 -0.00000 0.00000 -0.00000 -0.00000 2.19501 A48 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 A49 1.95196 0.00000 0.00000 0.00000 0.00000 1.95196 A50 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A51 2.22992 0.00000 0.00000 -0.00000 0.00000 2.22992 A52 1.99812 0.00000 -0.00000 0.00000 -0.00000 1.99812 A53 2.09926 -0.00000 -0.00000 0.00000 -0.00000 2.09926 A54 2.18575 0.00000 0.00000 -0.00000 0.00000 2.18575 A55 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A56 2.07885 -0.00000 -0.00000 0.00000 -0.00000 2.07885 A57 2.08309 -0.00000 -0.00000 -0.00000 -0.00000 2.08309 A58 2.10369 0.00000 0.00000 0.00000 0.00000 2.10369 A59 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A60 2.07085 -0.00000 -0.00000 -0.00000 -0.00000 2.07085 A61 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 0.00000 -0.00000 0.00000 -0.00000 2.10129 A63 2.09421 0.00000 -0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 0.00000 -0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 -0.00000 0.00000 -0.00000 0.00000 2.09082 A66 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A67 2.08675 -0.00000 0.00000 -0.00000 0.00000 2.08675 A68 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A69 2.10269 0.00000 -0.00000 0.00000 -0.00000 2.10269 A70 2.10483 0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 -0.00000 -0.00000 -0.00000 -0.00000 2.07933 A72 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 A74 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D2 3.07565 0.00000 0.00000 -0.00000 0.00000 3.07565 D3 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D4 3.13050 -0.00000 0.00000 0.00000 0.00000 3.13051 D5 -2.88256 0.00000 0.00001 -0.00000 0.00000 -2.88256 D6 -0.81797 -0.00000 0.00001 -0.00000 0.00000 -0.81797 D7 1.29486 0.00000 0.00000 -0.00000 0.00000 1.29486 D8 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D9 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D10 -0.01074 -0.00000 0.00000 0.00000 0.00000 -0.01074 D11 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D12 -0.01169 -0.00000 -0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03066 -0.00000 -0.00000 -0.00000 -0.00000 -3.03066 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12732 0.00000 -0.00000 0.00000 -0.00000 -3.12732 D16 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D17 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D18 3.02141 0.00000 0.00000 0.00000 0.00000 3.02142 D19 -0.11988 0.00000 0.00000 0.00000 0.00000 -0.11988 D20 1.75473 0.00000 -0.00000 0.00000 -0.00000 1.75473 D21 -0.35516 0.00000 -0.00000 0.00000 -0.00000 -0.35516 D22 -2.44390 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D40 -3.12093 -0.00000 0.00000 -0.00000 0.00000 -3.12093 D41 1.93261 -0.00000 0.00000 -0.00000 0.00000 1.93261 D42 -1.10336 -0.00000 0.00000 -0.00000 0.00000 -1.10336 D43 -2.24560 0.00000 0.00001 -0.00000 0.00000 -2.24560 D44 1.00162 0.00000 0.00000 -0.00000 0.00000 1.00162 D45 0.14456 -0.00000 -0.00001 0.00001 -0.00000 0.14456 D46 -3.00573 -0.00000 -0.00001 0.00000 -0.00000 -3.00573 D47 -1.89590 -0.00000 -0.00001 0.00001 -0.00000 -1.89590 D48 1.23700 -0.00000 -0.00001 0.00000 -0.00000 1.23700 D49 2.30306 -0.00000 -0.00001 0.00001 -0.00000 2.30306 D50 -0.84723 -0.00000 -0.00001 0.00000 -0.00000 -0.84723 D51 -3.06587 -0.00000 -0.00000 0.00000 0.00000 -3.06587 D52 0.01332 -0.00000 -0.00000 0.00000 -0.00000 0.01332 D53 -0.02616 0.00000 0.00000 -0.00000 0.00000 -0.02616 D54 3.05303 0.00000 -0.00000 0.00000 -0.00000 3.05303 D55 0.01775 -0.00000 0.00000 -0.00000 -0.00000 0.01775 D56 3.10878 -0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 -0.00000 -0.00000 -0.00000 -0.00000 -3.01934 D58 0.07170 0.00000 0.00000 -0.00000 -0.00000 0.07169 D59 3.13627 -0.00000 0.00000 -0.00000 0.00000 3.13627 D60 -0.04828 -0.00000 -0.00000 0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 0.00000 -0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 -0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 -0.00000 0.00000 -0.00000 -0.00000 0.07897 D65 0.08004 0.00000 0.00000 -0.00000 0.00000 0.08004 D66 -3.01905 -0.00000 0.00000 -0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 -0.00000 0.00000 -0.00000 -0.03511 D68 3.06190 0.00000 -0.00000 0.00000 -0.00000 3.06190 D69 3.04943 0.00000 0.00000 -0.00000 0.00000 3.04943 D70 -0.04044 -0.00000 0.00000 0.00000 0.00000 -0.04044 D71 0.06242 -0.00000 0.00000 -0.00000 0.00000 0.06242 D72 3.14156 -0.00000 0.00001 -0.00000 0.00000 3.14157 D73 -3.07062 -0.00000 -0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 -0.00000 0.00000 0.00853 D75 0.00560 0.00000 -0.00000 0.00000 -0.00000 0.00559 D76 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D77 -3.12233 0.00000 -0.00001 0.00000 -0.00001 -3.12234 D78 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D79 -3.01305 -0.00000 -0.00005 -0.00000 -0.00005 -3.01310 D80 0.12592 -0.00000 -0.00005 -0.00000 -0.00005 0.12587 D81 0.14133 -0.00000 -0.00005 -0.00000 -0.00006 0.14127 D82 -3.00289 -0.00000 -0.00005 -0.00000 -0.00006 -3.00295 D83 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D84 0.01134 -0.00000 -0.00000 -0.00000 -0.00000 0.01133 D85 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00356 D86 -3.12762 -0.00000 -0.00001 -0.00000 -0.00001 -3.12763 D87 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D88 0.00097 0.00000 -0.00000 0.00000 0.00000 0.00097 D89 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00333 D90 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 -0.00000 -0.00000 0.00000 -0.00000 -3.13951 D93 3.12997 0.00000 0.00000 -0.00000 0.00000 3.12997 D94 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 0.00000 0.00000 0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 -0.00000 0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.139189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180966 5.337364 7.760749 2 9 0 -0.066055 7.398037 1.235359 3 9 0 2.942148 10.139559 4.857014 4 8 0 2.666545 5.910044 5.075317 5 1 0 1.718448 5.731037 5.009366 6 7 0 4.865235 6.191046 1.580658 7 7 0 4.824042 8.209599 2.602573 8 7 0 4.673337 7.214969 3.505128 9 7 0 1.850571 7.717911 8.777710 10 7 0 -0.032908 9.146875 15.999016 11 6 0 4.938482 7.543807 1.468209 12 6 0 4.689362 6.023490 2.878706 13 6 0 4.376285 7.505362 4.882708 14 6 0 2.866143 7.303581 5.167760 15 6 0 2.033763 8.086837 4.105551 16 6 0 1.298552 7.379799 3.150897 17 6 0 0.637117 8.089828 2.157724 18 6 0 0.641442 9.487216 2.122834 19 6 0 1.402865 10.180581 3.049382 20 6 0 2.095901 9.476666 3.998308 21 6 0 2.500635 7.834313 6.496181 22 6 0 2.165113 7.109387 7.622778 23 6 0 1.772509 5.494021 9.386894 24 6 0 1.638500 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110213 26 6 0 1.203075 6.432965 12.198673 27 6 0 0.863892 6.900467 13.459455 28 6 0 0.600371 8.264755 13.644637 29 6 0 0.679512 9.154798 12.563420 30 6 0 1.019028 8.676807 11.307930 31 6 0 0.251174 8.751057 14.943061 32 1 0 5.088377 8.053124 0.525962 33 1 0 4.570767 5.088815 3.405855 34 1 0 1.273470 6.296797 3.125770 35 1 0 0.008745 9.985266 1.387193 36 1 0 2.498186 8.912170 6.618066 37 1 0 1.633468 4.615553 10.003609 38 1 0 1.414491 5.376063 12.075301 39 1 0 0.805080 6.217804 14.300505 40 1 0 0.474167 10.209552 12.713644 41 1 0 1.082839 9.354787 10.463755 42 1 0 4.666263 8.535882 5.074822 43 1 0 4.940733 6.833361 5.533255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202513 0.000000 3 F 5.663229 5.448083 0.000000 4 O 2.788422 4.942318 4.244104 0.000000 5 H 2.817625 4.495161 4.577742 0.967099 0.000000 6 N 6.791730 5.088583 5.479372 4.138338 4.676528 7 N 6.468568 5.142077 3.514083 4.007145 4.645496 8 N 5.277085 5.258060 3.657572 2.862785 3.632651 9 N 2.609669 7.788635 4.735798 4.200227 4.262104 10 N 9.342519 14.866913 11.574999 11.708601 11.640773 11 C 7.215840 5.012071 4.712460 4.565315 5.118061 12 C 5.531470 5.215742 4.889631 2.988270 3.667639 13 C 4.219332 5.748832 2.999400 2.346349 3.198182 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576215 3.622387 2.367177 2.465621 2.542852 16 C 5.118685 2.351971 3.637103 2.781183 2.519650 17 C 6.430662 1.350475 4.098869 4.169218 3.855519 18 C 7.167809 2.377569 3.632428 5.061063 4.858074 19 C 6.801410 3.631935 2.374575 4.892728 4.872327 20 C 5.594374 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869794 2.862859 2.397748 2.691877 22 C 1.777457 6.772042 4.175545 2.859967 2.988189 23 C 1.683961 8.570480 6.593095 4.422903 4.384273 24 C 2.564014 8.716123 6.055161 4.890628 4.884285 25 C 3.991215 9.966855 7.060201 6.348575 6.317698 26 C 4.674589 11.078642 8.406140 7.290912 7.241854 27 C 6.054191 12.269511 9.424058 8.632744 8.573321 28 C 6.759293 12.457348 9.285534 9.123979 9.068502 29 C 6.316075 11.487691 8.091846 8.399310 8.358543 30 C 5.008440 10.211236 6.888567 7.015323 6.988465 31 C 8.183092 13.777967 10.530794 10.548827 10.485785 32 H 8.256545 5.244097 5.264743 5.581639 6.070373 33 H 4.973733 5.616376 5.501662 2.662251 3.334579 34 H 4.819449 2.565290 4.533047 2.427132 2.016438 35 H 8.181917 2.592759 4.546242 6.105211 5.843089 36 H 3.766376 6.151541 2.192007 3.379524 3.649042 37 H 2.418922 9.354828 7.662554 5.199136 5.118006 38 H 4.382275 11.125859 8.782272 7.131097 7.081372 39 H 6.740671 13.147238 10.446375 9.416149 9.348606 40 H 7.154198 11.829941 8.235440 9.035283 8.997846 41 H 4.965059 9.503269 5.958897 6.588600 6.579203 42 H 4.860188 6.199275 2.364698 3.300591 4.069527 43 H 3.849163 6.622590 3.922065 2.496829 3.445678 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950916 6.871361 6.001756 0.000000 10 N 15.511859 14.280517 13.489931 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936895 15.441143 12 C 1.320581 2.207592 1.346211 6.762251 14.289784 13 C 3.587483 2.428055 1.438852 4.647090 12.070951 14 C 4.254574 3.351779 2.457264 3.772902 11.363025 15 C 4.241030 3.171699 2.843943 4.690280 12.118140 16 C 4.074311 3.663101 3.397326 5.663927 13.037236 17 C 4.670691 4.212194 4.344185 6.740549 13.897757 18 C 5.385083 4.399614 4.830116 6.991409 13.896726 19 C 5.482840 3.973520 4.438304 6.251314 13.069929 20 C 4.930470 3.316066 3.464343 5.098636 12.192522 21 C 5.696843 4.549642 3.748415 2.375185 9.921973 22 C 6.681408 5.786435 4.822589 1.342798 8.896293 23 C 8.425445 7.919169 6.780239 2.307138 7.766791 24 C 8.821525 7.957402 6.966799 1.337074 6.853488 25 C 10.242476 9.258898 8.327403 2.434611 5.384532 26 C 11.234419 10.409273 9.393187 3.711243 4.830691 27 C 12.554674 11.630499 10.662993 4.853915 3.507132 28 C 12.962597 11.822421 10.977283 5.054604 2.592736 29 C 12.121268 10.830005 10.087924 4.215166 3.508693 30 C 10.751378 9.512080 8.739260 2.830717 4.830510 31 C 14.366524 13.171634 12.358859 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870575 16.335215 33 H 2.152434 3.232446 2.130941 6.570268 14.008903 34 H 3.911435 4.066830 3.542040 5.856366 13.249530 35 H 6.165957 5.274204 5.823969 7.946884 14.635916 36 H 6.195394 4.693336 4.159586 2.551415 9.719247 37 H 9.158198 8.824526 7.630729 3.342841 7.697701 38 H 11.077425 10.458802 9.351444 4.067987 5.631121 39 H 13.352156 12.528404 11.510773 5.817614 3.488069 40 H 12.624311 11.187269 10.554493 4.857401 3.489997 41 H 10.159980 8.781016 8.117449 2.472150 5.650419 42 H 4.212722 2.498674 2.051536 4.723196 11.907710 43 H 4.005158 3.239837 2.080967 4.567058 11.816160 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247231 3.194140 1.550000 0.000000 15 C 3.960788 3.579771 2.535645 1.560331 0.000000 16 C 4.013406 3.662139 3.533749 2.555560 1.397069 17 C 4.390365 4.605459 4.663530 3.827147 2.396801 18 C 4.761294 5.380930 5.049129 4.357652 2.798354 19 C 4.685431 5.302037 4.399899 3.860808 2.428434 20 C 4.268209 4.461387 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495910 1.476474 2.448846 22 C 6.764540 5.482446 3.543171 2.560520 3.652882 23 C 8.771008 7.151565 5.577888 4.719284 5.889273 24 C 8.956594 7.576198 5.636785 4.780756 5.808341 25 C 10.314489 9.001575 6.956374 6.149894 7.087214 26 C 11.416221 9.959099 8.046281 7.277191 8.302046 27 C 12.680937 11.285192 9.287809 8.539539 9.501137 28 C 12.946211 11.732365 9.571082 8.826949 9.647820 29 C 11.993240 10.939729 8.682171 7.931213 8.631922 30 C 10.652038 9.568869 7.343496 6.557383 7.297398 31 C 14.317819 13.140997 10.944359 10.222023 11.003201 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303822 3.989248 34 H 4.211277 3.435703 3.764960 2.778479 2.177673 35 H 5.501781 6.310979 6.119147 5.445075 3.885126 36 H 5.860758 5.208507 2.918532 2.196892 2.685069 37 H 9.609934 7.879404 6.488272 5.668370 6.855446 38 H 11.385430 9.783726 8.064709 7.316880 8.440895 39 H 13.546627 12.065774 10.154122 9.425175 10.437434 40 H 12.389355 11.489865 9.157659 8.432472 9.002085 41 H 9.953164 9.035348 6.739083 5.952746 6.552764 42 H 3.750463 3.337001 1.087642 2.183492 2.840983 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583645 4.728656 5.031386 4.311670 3.016704 22 C 4.563088 5.758719 6.182639 5.561403 4.329617 23 C 6.532110 7.764549 8.366091 7.890789 6.708421 24 C 6.644718 7.773821 8.148434 7.503642 6.356745 25 C 7.959612 9.009259 9.268801 8.556527 7.478115 26 C 9.097685 10.192456 10.543548 9.889089 8.792454 27 C 10.328846 11.366403 11.630122 10.927913 9.882710 28 C 10.554108 11.488304 11.586546 10.796936 9.836514 29 C 9.598407 10.460137 10.445945 9.596478 8.687399 30 C 8.264233 9.176964 9.228505 8.403112 7.431690 31 C 11.917738 12.808240 12.847274 12.034514 11.122821 32 H 4.659016 4.741066 4.937798 4.947395 4.799851 33 H 4.002625 5.102696 6.035865 6.007392 5.072396 34 H 1.083584 2.134717 3.403544 3.886690 3.398423 35 H 3.400398 2.140387 1.090655 2.178208 3.381244 36 H 3.975996 4.902496 4.897477 3.942601 2.709912 37 H 7.396816 8.638357 9.317930 8.909770 7.740020 38 H 9.147316 10.311506 10.795868 10.225006 9.083891 39 H 11.220851 12.287384 12.609976 11.943564 10.882172 40 H 10.006660 10.767879 10.616732 9.708825 8.895180 41 H 7.577929 8.413616 8.353642 7.467080 6.545469 42 H 4.047159 4.994241 5.081186 4.178183 2.941211 43 H 4.386310 5.611954 6.095721 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013805 4.724604 3.018604 2.505809 1.402003 27 C 7.213750 5.983614 4.403343 3.775197 2.421631 28 C 7.409232 6.328198 5.213373 4.260789 2.791797 29 C 6.470823 5.549834 4.968525 3.755195 2.422233 30 C 5.104692 4.165413 3.793183 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510591 7.733104 9.801026 9.936309 11.272080 33 H 4.623129 5.258546 6.615683 7.218708 8.667065 34 H 3.902507 4.656007 6.332074 6.671588 8.048864 35 H 6.077654 7.197439 9.342236 9.095458 10.163654 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192679 4.836611 2.714705 2.745029 2.168141 39 H 8.148342 6.872893 5.059975 4.653389 3.406665 40 H 6.957383 6.195744 5.915167 4.625267 3.407902 41 H 4.479245 3.779457 4.067037 2.667047 2.150892 42 H 2.683730 3.844830 6.018364 5.834059 7.026521 43 H 2.807706 3.485163 5.165464 5.367766 6.687021 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408572 13.654675 13.866745 12.866707 11.541205 33 H 9.511137 10.867285 11.431679 10.748724 9.377170 34 H 9.074198 10.359402 10.722522 9.878774 8.525076 35 H 11.442612 12.489467 12.391736 11.227095 10.057523 36 H 6.242351 7.315906 7.307089 6.222031 4.923223 37 H 2.882106 4.213781 5.257476 5.297868 4.309591 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195437 9.350652 9.489295 8.506253 7.223145 43 H 7.652334 8.913462 9.310326 8.542265 7.219761 31 32 33 34 35 31 C 0.000000 32 H 15.222955 0.000000 33 H 12.852160 4.165194 0.000000 34 H 12.112673 4.939353 3.522759 0.000000 35 H 13.614096 5.502504 6.990155 4.269307 0.000000 36 H 8.624416 6.675386 5.406656 4.531692 5.891594 37 H 6.588727 10.657349 7.237544 7.089488 10.281837 38 H 4.579076 12.411741 9.230594 8.997874 11.724185 39 H 2.671528 14.541426 11.582245 11.184826 13.475220 40 H 2.673431 13.209114 11.385913 10.386331 11.338229 41 H 4.595686 10.793442 8.954223 7.951960 9.161614 42 H 10.813022 4.593839 3.831037 4.508143 6.114884 43 H 10.687094 5.155831 2.775994 4.419582 7.172785 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592409 2.217709 0.000000 39 H 8.315412 4.660124 2.455899 0.000000 40 H 6.552551 6.323061 4.965310 4.308327 0.000000 41 H 4.121704 4.793252 4.305498 4.963714 2.482560 42 H 2.687705 6.989976 8.340574 10.266228 8.872792 43 H 3.385898 5.986714 7.573405 9.713249 9.105321 41 42 43 41 H 0.000000 42 H 6.523200 0.000000 43 H 6.749131 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400433 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1653687191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1206029848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000047 -0.000027 0.000014 Rot= 1.000000 0.000000 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2288 397. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000388 -0.000000117 -0.000000326 2 9 -0.000000087 0.000001166 -0.000000003 3 9 0.000000440 0.000000147 0.000000346 4 8 -0.000000338 0.000000172 -0.000000214 5 1 -0.000000348 0.000000335 -0.000000251 6 7 -0.000000295 0.000000224 -0.000000211 7 7 0.000000072 0.000000117 0.000000048 8 7 -0.000000109 0.000000013 -0.000000077 9 7 0.000000036 -0.000000160 -0.000000010 10 7 0.000000375 -0.000000827 0.000000243 11 6 -0.000000070 0.000000237 -0.000000015 12 6 -0.000000326 0.000000074 -0.000000250 13 6 -0.000000053 -0.000000121 -0.000000038 14 6 -0.000000060 0.000000091 -0.000000023 15 6 0.000000045 0.000000431 0.000000037 16 6 -0.000000069 0.000000663 -0.000000018 17 6 0.000000051 0.000000924 0.000000093 18 6 0.000000307 0.000000952 0.000000290 19 6 0.000000405 0.000000590 0.000000344 20 6 0.000000307 0.000000402 0.000000237 21 6 0.000000055 -0.000000013 0.000000007 22 6 -0.000000074 -0.000000108 -0.000000054 23 6 -0.000000346 -0.000000271 -0.000000260 24 6 -0.000000098 -0.000000316 -0.000000086 25 6 -0.000000010 -0.000000401 -0.000000017 26 6 -0.000000151 -0.000000549 -0.000000126 27 6 -0.000000054 -0.000000608 -0.000000065 28 6 0.000000185 -0.000000620 0.000000127 29 6 0.000000333 -0.000000515 0.000000261 30 6 0.000000233 -0.000000371 0.000000169 31 6 0.000000306 -0.000000767 0.000000097 32 1 0.000000020 0.000000334 0.000000035 33 1 -0.000000485 0.000000040 -0.000000362 34 1 -0.000000274 0.000000671 -0.000000163 35 1 0.000000380 0.000001127 0.000000347 36 1 0.000000226 -0.000000020 0.000000173 37 1 -0.000000511 -0.000000334 -0.000000389 38 1 -0.000000347 -0.000000564 -0.000000296 39 1 -0.000000167 -0.000000750 -0.000000180 40 1 0.000000526 -0.000000487 0.000000363 41 1 0.000000346 -0.000000284 0.000000243 42 1 0.000000156 -0.000000199 0.000000104 43 1 -0.000000148 -0.000000309 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000351 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 0.000000013 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 51 DE= -1.64D-11 DEPred=-1.14D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00276 0.00549 0.00687 0.01121 Eigenvalues --- 0.01291 0.01446 0.01568 0.01571 0.01796 Eigenvalues --- 0.01829 0.01844 0.01874 0.02015 0.02062 Eigenvalues --- 0.02092 0.02109 0.02127 0.02130 0.02167 Eigenvalues --- 0.02168 0.02183 0.02197 0.02202 0.02240 Eigenvalues --- 0.02280 0.02361 0.02440 0.02454 0.02475 Eigenvalues --- 0.02577 0.04033 0.04643 0.05393 0.05510 Eigenvalues --- 0.05709 0.06540 0.06624 0.07318 0.07357 Eigenvalues --- 0.07863 0.08444 0.09176 0.11781 0.12782 Eigenvalues --- 0.15127 0.15597 0.15848 0.15909 0.15969 Eigenvalues --- 0.15998 0.16003 0.16006 0.16026 0.16085 Eigenvalues --- 0.16133 0.16573 0.18802 0.21268 0.22014 Eigenvalues --- 0.22907 0.23057 0.23415 0.23699 0.23926 Eigenvalues --- 0.24075 0.24531 0.24746 0.24850 0.24966 Eigenvalues --- 0.25079 0.25563 0.25884 0.25993 0.26359 Eigenvalues --- 0.27087 0.29603 0.32540 0.33985 0.34398 Eigenvalues --- 0.34541 0.34910 0.35008 0.35276 0.35295 Eigenvalues --- 0.35313 0.35388 0.35422 0.35586 0.35767 Eigenvalues --- 0.35897 0.36132 0.36422 0.37260 0.40253 Eigenvalues --- 0.40979 0.41342 0.41512 0.41778 0.42356 Eigenvalues --- 0.43679 0.43834 0.44731 0.44817 0.45435 Eigenvalues --- 0.45880 0.46462 0.46595 0.46982 0.48435 Eigenvalues --- 0.48595 0.51439 0.52217 0.52513 0.53066 Eigenvalues --- 0.53624 0.54110 0.55199 0.56445 0.57356 Eigenvalues --- 0.60018 0.67282 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.63999021D-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: 0.72329 0.27671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 -0.00000 0.00000 0.00000 3.35891 R2 3.18223 0.00000 0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 -0.00000 0.00000 0.00000 2.59996 R5 1.82755 -0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 0.00000 0.00000 2.66601 R7 2.56890 0.00000 -0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 0.00000 -0.00000 0.00000 -0.00000 2.52670 R15 2.19763 0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R20 2.06439 -0.00000 0.00000 -0.00000 0.00000 2.06439 R21 2.94860 0.00000 -0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 -0.00000 -0.00000 0.00000 0.00000 2.79013 R23 2.64008 -0.00000 -0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 0.00000 0.00000 0.00000 2.62395 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 -0.00000 -0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 -0.00000 0.00000 -0.00000 2.60982 R32 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 0.00000 -0.00000 0.00000 0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 0.00000 -0.00000 0.00000 -0.00000 2.77641 R36 2.64940 0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65116 0.00000 -0.00000 0.00000 -0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 -0.00000 0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 0.00000 -0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 -0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 -0.00000 0.00000 0.00000 1.91694 A6 2.11048 0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 -0.00000 -0.00000 0.00000 0.00000 2.24797 A8 1.95547 -0.00000 -0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 0.00000 -0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 -0.00000 0.00000 -0.00000 2.15096 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 0.00000 -0.00000 0.00000 0.00000 2.21983 A14 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 -0.00000 0.00000 0.00000 1.88104 A17 1.91700 -0.00000 -0.00000 0.00000 0.00000 1.91700 A18 1.92903 0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 0.00000 -0.00000 0.00000 1.89000 A20 1.91760 -0.00000 -0.00000 0.00000 0.00000 1.91760 A21 1.82800 0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 0.00000 -0.00000 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3.13506 D77 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D78 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01310 0.00000 0.00001 -0.00000 0.00001 -3.01308 D80 0.12587 0.00000 0.00001 -0.00000 0.00001 0.12588 D81 0.14127 0.00000 0.00002 -0.00000 0.00001 0.14129 D82 -3.00295 0.00000 0.00002 -0.00000 0.00001 -3.00293 D83 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 0.00000 -0.00000 0.00000 0.01133 D85 0.00356 -0.00000 0.00000 -0.00000 0.00000 0.00356 D86 -3.12763 -0.00000 0.00000 -0.00000 0.00000 -3.12763 D87 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D88 0.00097 0.00000 -0.00000 0.00000 0.00000 0.00097 D89 -0.00333 0.00000 -0.00000 0.00000 -0.00000 -0.00333 D90 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12997 0.00000 -0.00000 0.00000 -0.00000 3.12997 D94 -0.00809 -0.00000 -0.00000 0.00000 -0.00000 -0.00809 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 3.13712 0.00000 -0.00000 0.00000 -0.00000 3.13712 D98 -0.00280 0.00000 -0.00000 0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13928 0.00000 0.00000 -0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 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 0.000013 0.000004 NO Predicted change in Energy=-1.839820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180959 5.337365 7.760748 2 9 0 -0.066043 7.398044 1.235344 3 9 0 2.942145 10.139561 4.857015 4 8 0 2.666534 5.910045 5.075316 5 1 0 1.718436 5.731042 5.009365 6 7 0 4.865236 6.191041 1.580664 7 7 0 4.824045 8.209594 2.602578 8 7 0 4.673334 7.214965 3.505133 9 7 0 1.850565 7.717911 8.777709 10 7 0 -0.032897 9.146872 15.999022 11 6 0 4.938487 7.543801 1.468215 12 6 0 4.689359 6.023485 2.878712 13 6 0 4.376279 7.505360 4.882712 14 6 0 2.866135 7.303582 5.167759 15 6 0 2.033761 8.086840 4.105547 16 6 0 1.298553 7.379804 3.150889 17 6 0 0.637125 8.089834 2.157713 18 6 0 0.641453 9.487222 2.122824 19 6 0 1.402872 10.180585 3.049375 20 6 0 2.095901 9.476669 3.998305 21 6 0 2.500625 7.834314 6.496180 22 6 0 2.165105 7.109388 7.622777 23 6 0 1.772505 5.494021 9.386894 24 6 0 1.638497 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203095 6.432967 12.198678 27 6 0 0.863915 6.900468 13.459461 28 6 0 0.600377 8.264754 13.644641 29 6 0 0.679498 9.154794 12.563420 30 6 0 1.019010 8.676804 11.307929 31 6 0 0.251182 8.751055 14.943065 32 1 0 5.088387 8.053118 0.525968 33 1 0 4.570759 5.088811 3.405861 34 1 0 1.273471 6.296801 3.125762 35 1 0 0.008761 9.985273 1.387178 36 1 0 2.498175 8.912171 6.618065 37 1 0 1.633466 4.615553 10.003609 38 1 0 1.414526 5.376068 12.075307 39 1 0 0.805119 6.217807 14.300513 40 1 0 0.474139 10.209546 12.713642 41 1 0 1.082806 9.354782 10.463752 42 1 0 4.666258 8.535879 5.074826 43 1 0 4.940723 6.833358 5.533261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202522 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817626 4.495164 4.577741 0.967099 0.000000 6 N 6.791726 5.088577 5.479376 4.138338 4.676530 7 N 6.468564 5.142072 3.514087 4.007145 4.645498 8 N 5.277080 5.258056 3.657576 2.862785 3.632652 9 N 2.609669 7.788644 4.735797 4.200227 4.262104 10 N 9.342518 14.866932 11.574999 11.708600 11.640774 11 C 7.215836 5.012064 4.712464 4.565315 5.118063 12 C 5.531465 5.215737 4.889634 2.988270 3.667641 13 C 4.219327 5.748829 2.999402 2.346349 3.198183 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576218 3.622387 2.367177 2.465621 2.542853 16 C 5.118691 2.351972 3.637103 2.781183 2.519653 17 C 6.430669 1.350475 4.098869 4.169218 3.855522 18 C 7.167816 2.377569 3.632428 5.061063 4.858076 19 C 6.801414 3.631935 2.374575 4.892728 4.872328 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772049 4.175545 2.859967 2.988189 23 C 1.683961 8.570492 6.593095 4.422903 4.384274 24 C 2.564014 8.716135 6.055161 4.890628 4.884285 25 C 3.991215 9.966869 7.060201 6.348574 6.317699 26 C 4.674589 11.078663 8.406137 7.290911 7.241857 27 C 6.054190 12.269533 9.424056 8.632744 8.573324 28 C 6.759292 12.457365 9.285534 9.123979 9.068502 29 C 6.316075 11.487702 8.091848 8.399310 8.358541 30 C 5.008440 10.211246 6.888570 7.015323 6.988463 31 C 8.183092 13.777986 10.530794 10.548826 10.485786 32 H 8.256542 5.244090 5.264747 5.581639 6.070375 33 H 4.973727 5.616372 5.501664 2.662251 3.334581 34 H 4.819455 2.565290 4.533047 2.427131 2.016442 35 H 8.181925 2.592759 4.546242 6.105211 5.843091 36 H 3.766376 6.151543 2.192006 3.379524 3.649040 37 H 2.418922 9.354842 7.662554 5.199136 5.118008 38 H 4.382275 11.125883 8.782267 7.131096 7.081377 39 H 6.740670 13.147263 10.446372 9.416148 9.348611 40 H 7.154198 11.829948 8.235444 9.035283 8.997842 41 H 4.965059 9.503273 5.958902 6.588600 6.579198 42 H 4.860183 6.199272 2.364699 3.300591 4.069527 43 H 3.849155 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511856 14.280514 13.489927 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441141 12 C 1.320581 2.207592 1.346211 6.762249 14.289779 13 C 3.587483 2.428055 1.438852 4.647086 12.070945 14 C 4.254575 3.351780 2.457264 3.772902 11.363025 15 C 4.241030 3.171698 2.843942 4.690284 12.118146 16 C 4.074308 3.663098 3.397323 5.663933 13.037247 17 C 4.670687 4.212190 4.344182 6.740557 13.897772 18 C 5.385081 4.399611 4.830114 6.991417 13.896742 19 C 5.482840 3.973520 4.438304 6.251320 13.069940 20 C 4.930471 3.316067 3.464344 5.098640 12.192529 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425440 7.919165 6.780233 2.307138 7.766790 24 C 8.821521 7.957399 6.966794 1.337074 6.853488 25 C 10.242472 9.258895 8.327398 2.434611 5.384532 26 C 11.234412 10.409266 9.393178 3.711243 4.830690 27 C 12.554667 11.630492 10.662984 4.853915 3.507131 28 C 12.962593 11.822418 10.977279 5.054604 2.592736 29 C 12.121269 10.830007 10.087924 4.215167 3.508693 30 C 10.751379 9.512082 8.739261 2.830718 4.830510 31 C 14.366520 13.171631 12.358854 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570265 14.008897 34 H 3.911431 4.066826 3.542036 5.856373 13.249540 35 H 6.165954 5.274201 5.823966 7.946894 14.635936 36 H 6.195396 4.693338 4.159587 2.551416 9.719247 37 H 9.158193 8.824522 7.630723 3.342841 7.697700 38 H 11.077414 10.458790 9.351430 4.067986 5.631121 39 H 13.352146 12.528394 11.510762 5.817614 3.488068 40 H 12.624314 11.187275 10.554496 4.857402 3.489997 41 H 10.159984 8.781024 8.117455 2.472152 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907704 43 H 4.005158 3.239837 2.080967 4.567052 11.816150 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535645 1.560331 0.000000 16 C 4.013403 3.662136 3.533747 2.555560 1.397069 17 C 4.390361 4.605457 4.663528 3.827147 2.396801 18 C 4.761292 5.380928 5.049128 4.357652 2.798354 19 C 4.685432 5.302037 4.399898 3.860807 2.428433 20 C 4.268211 4.461388 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482444 3.543167 2.560520 3.652885 23 C 8.771004 7.151559 5.577882 4.719283 5.889277 24 C 8.956592 7.576194 5.636779 4.780756 5.808346 25 C 10.314486 9.001570 6.956369 6.149893 7.087219 26 C 11.416214 9.959090 8.046270 7.277189 8.302052 27 C 12.680930 11.285184 9.287799 8.539537 9.501143 28 C 12.946209 11.732360 9.571076 8.826949 9.647826 29 C 11.993242 10.939728 8.682171 7.931214 8.631927 30 C 10.652040 9.568869 7.343496 6.557384 7.297402 31 C 14.317816 13.140992 10.944353 10.222023 11.003207 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303822 3.989248 34 H 4.211272 3.435699 3.764958 2.778478 2.177673 35 H 5.501777 6.310977 6.119145 5.445075 3.885126 36 H 5.860760 5.208508 2.918534 2.196893 2.685069 37 H 9.609930 7.879398 6.488266 5.668370 6.855450 38 H 11.385419 9.783713 8.064693 7.316877 8.440901 39 H 13.546618 12.065762 10.154110 9.425173 10.437441 40 H 12.389360 11.489867 9.157663 8.432474 9.002089 41 H 9.953171 9.035352 6.739089 5.952748 6.552767 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728659 5.031389 4.311671 3.016705 22 C 4.563093 5.758725 6.182645 5.561407 4.329620 23 C 6.532118 7.764560 8.366101 7.890796 6.708425 24 C 6.644726 7.773832 8.148444 7.503649 6.356749 25 C 7.959621 9.009271 9.268813 8.556536 7.478119 26 C 9.097697 10.192472 10.543564 9.889099 8.792459 27 C 10.328859 11.366421 11.630139 10.927924 9.882716 28 C 10.554118 11.488318 11.586560 10.796946 9.836520 29 C 9.598414 10.460146 10.445956 9.596487 8.687405 30 C 8.264239 9.176972 9.228515 8.403119 7.431695 31 C 11.917748 12.808254 12.847289 12.034525 11.122827 32 H 4.659012 4.741062 4.937796 4.947395 4.799853 33 H 4.002623 5.102694 6.035864 6.007392 5.072397 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902497 4.897478 3.942602 2.709912 37 H 7.396825 8.638368 9.317941 8.909777 7.740024 38 H 9.147330 10.311524 10.795886 10.225016 9.083896 39 H 11.220866 12.287404 12.609995 11.943576 10.882178 40 H 10.006665 10.767887 10.616741 9.708833 8.895186 41 H 7.577931 8.413620 8.353647 7.467086 6.545473 42 H 4.047157 4.994238 5.081185 4.178182 2.941211 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013804 4.724603 3.018605 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968525 3.755195 2.422232 30 C 5.104694 4.165414 3.793183 2.476342 1.402934 31 C 8.789214 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801023 9.936307 11.272078 33 H 4.623128 5.258543 6.615676 7.218703 8.667059 34 H 3.902508 4.656012 6.332082 6.671596 8.048872 35 H 6.077657 7.197446 9.342248 9.095470 10.163669 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192677 4.836609 2.714705 2.745028 2.168141 39 H 8.148341 6.872892 5.059976 4.653389 3.406665 40 H 6.957385 6.195745 5.915166 4.625267 3.407902 41 H 4.479248 3.779458 4.067036 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026516 43 H 2.807705 3.485158 5.165454 5.367757 6.687012 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408566 13.654669 13.866744 12.866710 11.541208 33 H 9.511127 10.867275 11.431673 10.748721 9.377168 34 H 9.074210 10.359415 10.722532 9.878781 8.525081 35 H 11.442632 12.489488 12.391754 11.227108 10.057534 36 H 6.242349 7.315904 7.307089 6.222033 4.923226 37 H 2.882107 4.213782 5.257475 5.297867 4.309589 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195425 9.350641 9.489290 8.506253 7.223147 43 H 7.652317 8.913446 9.310316 8.542262 7.219759 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852153 4.165194 0.000000 34 H 12.112683 4.939348 3.522756 0.000000 35 H 13.614115 5.502500 6.990154 4.269307 0.000000 36 H 8.624417 6.675388 5.406657 4.531693 5.891596 37 H 6.588726 10.657345 7.237537 7.089497 10.281850 38 H 4.579076 12.411731 9.230580 8.997889 11.724207 39 H 2.671528 14.541418 11.582233 11.184840 13.475244 40 H 2.673431 13.209120 11.385913 10.386335 11.338239 41 H 4.595686 10.793449 8.954225 7.951961 9.161620 42 H 10.813017 4.593839 3.831037 4.508140 6.114882 43 H 10.687084 5.155831 2.775995 4.419580 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592406 2.217713 0.000000 39 H 8.315410 4.660124 2.455900 0.000000 40 H 6.552555 6.323059 4.965310 4.308327 0.000000 41 H 4.121709 4.793250 4.305498 4.963714 2.482560 42 H 2.687706 6.989970 8.340557 10.266214 8.872798 43 H 3.385898 5.986704 7.573383 9.713230 9.105323 41 42 43 41 H 0.000000 42 H 6.523208 0.000000 43 H 6.749137 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652814320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205156873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1932 1803. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3239 1789. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000374 -0.000000111 -0.000000383 2 9 -0.000000096 0.000001163 0.000000002 3 9 0.000000436 0.000000119 0.000000323 4 8 -0.000000335 0.000000167 -0.000000218 5 1 -0.000000339 0.000000343 -0.000000247 6 7 -0.000000298 0.000000213 -0.000000206 7 7 0.000000077 0.000000147 0.000000017 8 7 -0.000000104 0.000000009 -0.000000074 9 7 0.000000042 -0.000000100 -0.000000023 10 7 0.000000372 -0.000000821 0.000000256 11 6 -0.000000080 0.000000243 -0.000000004 12 6 -0.000000315 0.000000049 -0.000000272 13 6 -0.000000076 -0.000000123 0.000000012 14 6 -0.000000034 0.000000066 -0.000000052 15 6 0.000000044 0.000000505 0.000000027 16 6 -0.000000085 0.000000661 -0.000000028 17 6 0.000000071 0.000000981 0.000000099 18 6 0.000000367 0.000001072 0.000000362 19 6 0.000000406 0.000000273 0.000000360 20 6 0.000000261 0.000000537 0.000000170 21 6 0.000000063 0.000000018 -0.000000040 22 6 -0.000000077 -0.000000143 -0.000000067 23 6 -0.000000362 -0.000000269 -0.000000222 24 6 -0.000000111 -0.000000355 -0.000000017 25 6 -0.000000009 -0.000000399 -0.000000022 26 6 -0.000000157 -0.000000562 -0.000000111 27 6 -0.000000072 -0.000000591 -0.000000067 28 6 0.000000179 -0.000000607 0.000000129 29 6 0.000000337 -0.000000524 0.000000291 30 6 0.000000236 -0.000000353 0.000000173 31 6 0.000000312 -0.000000781 0.000000068 32 1 0.000000014 0.000000334 0.000000033 33 1 -0.000000486 0.000000047 -0.000000357 34 1 -0.000000275 0.000000654 -0.000000162 35 1 0.000000372 0.000001109 0.000000360 36 1 0.000000231 -0.000000006 0.000000185 37 1 -0.000000517 -0.000000360 -0.000000370 38 1 -0.000000362 -0.000000573 -0.000000306 39 1 -0.000000186 -0.000000757 -0.000000187 40 1 0.000000548 -0.000000490 0.000000360 41 1 0.000000370 -0.000000278 0.000000239 42 1 0.000000159 -0.000000198 0.000000101 43 1 -0.000000143 -0.000000311 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000355 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 0.000000035 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 52 DE= 2.96D-11 DEPred=-1.84D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00278 0.00548 0.00672 0.01123 Eigenvalues --- 0.01291 0.01452 0.01569 0.01580 0.01797 Eigenvalues --- 0.01830 0.01856 0.01882 0.02018 0.02062 Eigenvalues --- 0.02099 0.02110 0.02127 0.02130 0.02166 Eigenvalues --- 0.02169 0.02185 0.02197 0.02203 0.02257 Eigenvalues --- 0.02285 0.02364 0.02441 0.02452 0.02474 Eigenvalues --- 0.02578 0.04043 0.04647 0.05395 0.05526 Eigenvalues --- 0.05710 0.06578 0.06607 0.07345 0.07363 Eigenvalues --- 0.07858 0.08444 0.09185 0.11733 0.12822 Eigenvalues --- 0.15180 0.15618 0.15856 0.15905 0.15970 Eigenvalues --- 0.15999 0.16003 0.16006 0.16023 0.16088 Eigenvalues --- 0.16133 0.16594 0.18904 0.21279 0.22015 Eigenvalues --- 0.22911 0.23063 0.23413 0.23702 0.23917 Eigenvalues --- 0.24078 0.24540 0.24745 0.24848 0.24967 Eigenvalues --- 0.25085 0.25565 0.25886 0.26007 0.26355 Eigenvalues --- 0.27091 0.29597 0.32546 0.33963 0.34395 Eigenvalues --- 0.34542 0.34909 0.35011 0.35276 0.35296 Eigenvalues --- 0.35313 0.35387 0.35421 0.35588 0.35774 Eigenvalues --- 0.35893 0.36128 0.36425 0.37179 0.40251 Eigenvalues --- 0.40959 0.41369 0.41495 0.41784 0.42355 Eigenvalues --- 0.43682 0.43880 0.44734 0.44787 0.45436 Eigenvalues --- 0.45883 0.46485 0.46595 0.46993 0.48453 Eigenvalues --- 0.48601 0.51445 0.52219 0.52495 0.53028 Eigenvalues --- 0.53633 0.54112 0.55175 0.56450 0.57417 Eigenvalues --- 0.60019 0.67356 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.70530341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24274 0.75726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 -0.00000 0.00000 -0.00000 3.35891 R2 3.18223 0.00000 -0.00000 0.00000 0.00000 3.18223 R3 2.55203 0.00000 -0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 -0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 -0.00000 -0.00000 0.00000 -0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 0.00000 -0.00000 2.66601 R7 2.56890 0.00000 -0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 0.00000 -0.00000 0.00000 2.71904 R13 2.53752 0.00000 -0.00000 0.00000 -0.00000 2.53752 R14 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 -0.00000 -0.00000 0.00000 -0.00000 2.92908 R19 2.05535 0.00000 -0.00000 0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 0.00000 0.00000 -0.00000 0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 -0.00000 0.00000 -0.00000 2.62395 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 -0.00000 0.00000 -0.00000 0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65699 0.00000 -0.00000 0.00000 -0.00000 2.65699 R34 2.04525 0.00000 -0.00000 0.00000 0.00000 2.04525 R35 2.77641 0.00000 0.00000 0.00000 0.00000 2.77641 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 -0.00000 0.00000 -0.00000 2.05012 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 -0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 -0.00000 0.00000 -0.00000 2.04960 A1 1.55085 0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 -0.00000 0.00000 -0.00000 0.00000 1.90287 A3 1.78723 -0.00000 -0.00000 0.00000 -0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 -0.00000 0.00000 -0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 0.00000 2.11048 A7 2.24797 0.00000 -0.00000 0.00000 -0.00000 2.24797 A8 1.95547 0.00000 0.00000 -0.00000 0.00000 1.95547 A9 2.01094 0.00000 -0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 0.00000 -0.00000 0.00000 1.92482 A13 2.21983 0.00000 -0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A16 1.88104 0.00000 -0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 0.00000 -0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 0.00000 -0.00000 0.00000 1.92903 A19 1.89000 0.00000 -0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 -0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 -0.00000 0.00000 0.00000 1.82800 A22 1.95601 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.07169 D59 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 -0.00000 0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 -0.00000 -0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 0.00000 -0.00000 0.00000 0.07897 D65 0.08004 0.00000 0.00000 -0.00000 0.00000 0.08004 D66 -3.01905 0.00000 0.00000 -0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 -0.00000 0.00000 -0.00000 -0.03511 D68 3.06190 -0.00000 -0.00000 0.00000 -0.00000 3.06190 D69 3.04943 0.00000 0.00000 -0.00000 0.00000 3.04943 D70 -0.04044 -0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 -0.00000 0.00000 0.06241 D72 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D73 -3.07062 -0.00000 0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 -0.00000 0.00000 0.00853 D75 0.00560 0.00000 -0.00000 0.00000 -0.00000 0.00559 D76 3.13506 -0.00000 0.00000 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0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 3.13712 0.00000 0.00000 0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D101 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 0.00000 0.00000 -0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 -0.00000 0.00000 -0.00000 0.00056 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 0.000008 0.000004 NO Predicted change in Energy=-3.855029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180963 5.337365 7.760749 2 9 0 -0.066047 7.398039 1.235349 3 9 0 2.942144 10.139561 4.857014 4 8 0 2.666539 5.910045 5.075316 5 1 0 1.718442 5.731040 5.009366 6 7 0 4.865237 6.191044 1.580663 7 7 0 4.824043 8.209597 2.602576 8 7 0 4.673335 7.214968 3.505132 9 7 0 1.850566 7.717911 8.777709 10 7 0 -0.032900 9.146873 15.999020 11 6 0 4.938485 7.543804 1.468213 12 6 0 4.689362 6.023488 2.878710 13 6 0 4.376281 7.505363 4.882711 14 6 0 2.866138 7.303582 5.167760 15 6 0 2.033761 8.086838 4.105548 16 6 0 1.298553 7.379801 3.150892 17 6 0 0.637122 8.089829 2.157717 18 6 0 0.641447 9.487218 2.122827 19 6 0 1.402867 10.180582 3.049377 20 6 0 2.095899 9.476667 3.998305 21 6 0 2.500628 7.834314 6.496180 22 6 0 2.165108 7.109387 7.622777 23 6 0 1.772508 5.494021 9.386894 24 6 0 1.638498 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203082 6.432965 12.198675 27 6 0 0.863900 6.900466 13.459458 28 6 0 0.600375 8.264754 13.644639 29 6 0 0.679510 9.154796 12.563421 30 6 0 1.019023 8.676806 11.307931 31 6 0 0.251180 8.751056 14.943063 32 1 0 5.088382 8.053121 0.525966 33 1 0 4.570765 5.088814 3.405860 34 1 0 1.273471 6.296798 3.125765 35 1 0 0.008753 9.985268 1.387183 36 1 0 2.498178 8.912171 6.618065 37 1 0 1.633469 4.615553 10.003609 38 1 0 1.414501 5.376064 12.075302 39 1 0 0.805094 6.217804 14.300508 40 1 0 0.474161 10.209550 12.713645 41 1 0 1.082829 9.354785 10.463755 42 1 0 4.666259 8.535882 5.074824 43 1 0 4.940727 6.833361 5.533259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202519 0.000000 3 F 5.663229 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817626 4.495163 4.577741 0.967099 0.000000 6 N 6.791727 5.088579 5.479375 4.138337 4.676529 7 N 6.468565 5.142073 3.514086 4.007145 4.645497 8 N 5.277082 5.258058 3.657575 2.862785 3.632652 9 N 2.609669 7.788641 4.735798 4.200227 4.262104 10 N 9.342519 14.866926 11.574999 11.708600 11.640774 11 C 7.215837 5.012066 4.712463 4.565315 5.118062 12 C 5.531467 5.215739 4.889633 2.988270 3.667640 13 C 4.219329 5.748830 2.999402 2.346349 3.198183 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576217 3.622387 2.367177 2.465621 2.542853 16 C 5.118689 2.351971 3.637103 2.781183 2.519652 17 C 6.430667 1.350475 4.098869 4.169218 3.855521 18 C 7.167814 2.377569 3.632428 5.061063 4.858076 19 C 6.801412 3.631935 2.374575 4.892728 4.872327 20 C 5.594376 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869796 2.862859 2.397747 2.691876 22 C 1.777457 6.772046 4.175545 2.859967 2.988189 23 C 1.683961 8.570488 6.593095 4.422903 4.384274 24 C 2.564014 8.716131 6.055161 4.890628 4.884285 25 C 3.991215 9.966864 7.060201 6.348575 6.317699 26 C 4.674589 11.078654 8.406139 7.290911 7.241855 27 C 6.054191 12.269524 9.424058 8.632744 8.573322 28 C 6.759293 12.457359 9.285534 9.123979 9.068502 29 C 6.316075 11.487701 8.091847 8.399310 8.358543 30 C 5.008440 10.211245 6.888568 7.015323 6.988465 31 C 8.183092 13.777980 10.530794 10.548826 10.485786 32 H 8.256543 5.244092 5.264746 5.581639 6.070374 33 H 4.973729 5.616374 5.501663 2.662251 3.334581 34 H 4.819453 2.565290 4.533047 2.427131 2.016441 35 H 8.181922 2.592760 4.546242 6.105211 5.843090 36 H 3.766376 6.151543 2.192006 3.379524 3.649041 37 H 2.418922 9.354837 7.662554 5.199136 5.118007 38 H 4.382275 11.125871 8.782271 7.131097 7.081373 39 H 6.740671 13.147251 10.446374 9.416148 9.348608 40 H 7.154198 11.829950 8.235441 9.035283 8.997845 41 H 4.965059 9.503276 5.958898 6.588600 6.579202 42 H 4.860185 6.199273 2.364699 3.300591 4.069527 43 H 3.849158 6.622589 3.922065 2.496829 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950915 6.871360 6.001754 0.000000 10 N 15.511857 14.280515 13.489928 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936895 15.441142 12 C 1.320581 2.207592 1.346211 6.762249 14.289780 13 C 3.587483 2.428055 1.438852 4.647088 12.070947 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241030 3.171698 2.843943 4.690283 12.118144 16 C 4.074309 3.663099 3.397324 5.663931 13.037243 17 C 4.670689 4.212191 4.344183 6.740554 13.897767 18 C 5.385082 4.399612 4.830115 6.991414 13.896737 19 C 5.482841 3.973520 4.438304 6.251318 13.069936 20 C 4.930471 3.316067 3.464344 5.098639 12.192526 21 C 5.696843 4.549643 3.748415 2.375186 9.921973 22 C 6.681407 5.786434 4.822588 1.342798 8.896293 23 C 8.425441 7.919167 6.780235 2.307138 7.766790 24 C 8.821522 7.957400 6.966796 1.337074 6.853488 25 C 10.242473 9.258897 8.327400 2.434611 5.384532 26 C 11.234415 10.409270 9.393183 3.711243 4.830690 27 C 12.554670 11.630496 10.662988 4.853915 3.507131 28 C 12.962595 11.822419 10.977280 5.054604 2.592736 29 C 12.121267 10.830005 10.087923 4.215166 3.508693 30 C 10.751377 9.512080 8.739259 2.830718 4.830510 31 C 14.366521 13.171632 12.358856 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570266 14.008899 34 H 3.911432 4.066827 3.542037 5.856370 13.249536 35 H 6.165956 5.274202 5.823967 7.946890 14.635929 36 H 6.195395 4.693337 4.159587 2.551416 9.719247 37 H 9.158194 8.824523 7.630725 3.342841 7.697701 38 H 11.077420 10.458797 9.351438 4.067987 5.631121 39 H 13.352151 12.528400 11.510768 5.817614 3.488068 40 H 12.624312 11.187270 10.554493 4.857401 3.489997 41 H 10.159980 8.781018 8.117450 2.472151 5.650419 42 H 4.212722 2.498674 2.051536 4.723194 11.907706 43 H 4.005157 3.239837 2.080967 4.567054 11.816153 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535645 1.560331 0.000000 16 C 4.013404 3.662138 3.533748 2.555560 1.397069 17 C 4.390362 4.605458 4.663529 3.827147 2.396802 18 C 4.761293 5.380929 5.049128 4.357652 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268210 4.461388 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495910 1.476473 2.448847 22 C 6.764540 5.482445 3.543168 2.560520 3.652884 23 C 8.771005 7.151561 5.577885 4.719283 5.889276 24 C 8.956593 7.576195 5.636781 4.780756 5.808344 25 C 10.314487 9.001572 6.956371 6.149894 7.087218 26 C 11.416217 9.959094 8.046276 7.277190 8.302049 27 C 12.680934 11.285188 9.287804 8.539538 9.501140 28 C 12.946209 11.732362 9.571078 8.826949 9.647824 29 C 11.993240 10.939727 8.682169 7.931213 8.631926 30 C 10.652038 9.568868 7.343494 6.557383 7.297401 31 C 14.317817 13.140993 10.944355 10.222023 11.003205 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989248 34 H 4.211273 3.435701 3.764958 2.778478 2.177673 35 H 5.501778 6.310979 6.119146 5.445075 3.885126 36 H 5.860760 5.208507 2.918533 2.196893 2.685069 37 H 9.609931 7.879400 6.488268 5.668370 6.855449 38 H 11.385425 9.783720 8.064702 7.316879 8.440898 39 H 13.546623 12.065768 10.154117 9.425174 10.437438 40 H 12.389356 11.489864 9.157658 8.432472 9.002088 41 H 9.953166 9.035349 6.739083 5.952747 6.552767 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369764 0.000000 21 C 3.583646 4.728658 5.031388 4.311671 3.016705 22 C 4.563091 5.758723 6.182643 5.561406 4.329619 23 C 6.532115 7.764556 8.366098 7.890793 6.708423 24 C 6.644723 7.773828 8.148440 7.503647 6.356748 25 C 7.959618 9.009267 9.268809 8.556533 7.478118 26 C 9.097691 10.192465 10.543557 9.889095 8.792457 27 C 10.328853 11.366413 11.630131 10.927919 9.882714 28 C 10.554115 11.488313 11.586555 10.796943 9.836518 29 C 9.598413 10.460145 10.445954 9.596485 8.687403 30 C 8.264239 9.176971 9.228513 8.403118 7.431693 31 C 11.917745 12.808250 12.847284 12.034521 11.122825 32 H 4.659013 4.741063 4.937797 4.947395 4.799852 33 H 4.002624 5.102695 6.035865 6.007392 5.072397 34 H 1.083584 2.134717 3.403544 3.886689 3.398423 35 H 3.400398 2.140387 1.090655 2.178208 3.381245 36 H 3.975996 4.902497 4.897478 3.942601 2.709912 37 H 7.396822 8.638364 9.317937 8.909774 7.740023 38 H 9.147323 10.311515 10.795877 10.225011 9.083894 39 H 11.220859 12.287394 12.609986 11.943571 10.882176 40 H 10.006666 10.767887 10.616740 9.708832 8.895184 41 H 7.577933 8.413622 8.353648 7.467086 6.545472 42 H 4.047158 4.994239 5.081185 4.178182 2.941211 43 H 4.386309 5.611953 6.095721 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789903 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553233 1.469215 0.000000 26 C 6.013805 4.724604 3.018604 2.505809 1.402003 27 C 7.213750 5.983614 4.403343 3.775197 2.421631 28 C 7.409232 6.328198 5.213373 4.260789 2.791797 29 C 6.470824 5.549835 4.968525 3.755195 2.422233 30 C 5.104693 4.165413 3.793183 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733104 9.801024 9.936308 11.272079 33 H 4.623128 5.258544 6.615678 7.218705 8.667061 34 H 3.902508 4.656010 6.332079 6.671593 8.048869 35 H 6.077656 7.197443 9.342243 9.095466 10.163664 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192679 4.836611 2.714705 2.745028 2.168141 39 H 8.148342 6.872892 5.059975 4.653389 3.406665 40 H 6.957384 6.195745 5.915166 4.625267 3.407902 41 H 4.479245 3.779457 4.067037 2.667048 2.150892 42 H 2.683730 3.844828 6.018361 5.834056 7.026518 43 H 2.807705 3.485160 5.165458 5.367761 6.687015 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408570 13.654672 13.866744 12.866708 11.541206 33 H 9.511131 10.867279 11.431675 10.748721 9.377168 34 H 9.074204 10.359409 10.722529 9.878780 8.525081 35 H 11.442623 12.489479 12.391748 11.227106 10.057532 36 H 6.242351 7.315905 7.307089 6.222032 4.923224 37 H 2.882106 4.213782 5.257476 5.297868 4.309591 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195432 9.350647 9.489292 8.506251 7.223144 43 H 7.652325 8.913453 9.310319 8.542261 7.219757 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852155 4.165194 0.000000 34 H 12.112679 4.939349 3.522758 0.000000 35 H 13.614108 5.502502 6.990155 4.269307 0.000000 36 H 8.624416 6.675388 5.406657 4.531692 5.891596 37 H 6.588726 10.657346 7.237539 7.089494 10.281845 38 H 4.579076 12.411737 9.230587 8.997881 11.724196 39 H 2.671528 14.541422 11.582238 11.184833 13.475233 40 H 2.673431 13.209116 11.385911 10.386336 11.338239 41 H 4.595686 10.793444 8.954222 7.951964 9.161622 42 H 10.813018 4.593839 3.831037 4.508141 6.114882 43 H 10.687087 5.155831 2.775994 4.419581 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592408 2.217710 0.000000 39 H 8.315412 4.660124 2.455900 0.000000 40 H 6.552552 6.323061 4.965310 4.308327 0.000000 41 H 4.121705 4.793252 4.305498 4.963714 2.482560 42 H 2.687706 6.989973 8.340568 10.266222 8.872792 43 H 3.385898 5.986708 7.573396 9.713240 9.105318 41 42 43 41 H 0.000000 42 H 6.523201 0.000000 43 H 6.749130 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400436 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1653050986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205393603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000011 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3089 3066. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2975 2943. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000399 -0.000000114 -0.000000289 2 9 -0.000000095 0.000001156 -0.000000014 3 9 0.000000436 0.000000139 0.000000344 4 8 -0.000000328 0.000000175 -0.000000226 5 1 -0.000000347 0.000000338 -0.000000249 6 7 -0.000000300 0.000000226 -0.000000221 7 7 0.000000070 0.000000103 0.000000063 8 7 -0.000000117 0.000000007 -0.000000085 9 7 0.000000034 -0.000000212 0.000000054 10 7 0.000000374 -0.000000831 0.000000231 11 6 -0.000000064 0.000000233 -0.000000029 12 6 -0.000000318 0.000000098 -0.000000229 13 6 -0.000000039 -0.000000113 -0.000000037 14 6 -0.000000074 0.000000069 -0.000000044 15 6 0.000000073 0.000000413 0.000000079 16 6 -0.000000071 0.000000647 -0.000000022 17 6 0.000000036 0.000000904 0.000000085 18 6 0.000000274 0.000000893 0.000000251 19 6 0.000000435 0.000000737 0.000000367 20 6 0.000000326 0.000000370 0.000000264 21 6 0.000000040 -0.000000003 0.000000041 22 6 -0.000000077 -0.000000113 -0.000000066 23 6 -0.000000348 -0.000000243 -0.000000284 24 6 -0.000000100 -0.000000286 -0.000000110 25 6 -0.000000004 -0.000000409 -0.000000039 26 6 -0.000000145 -0.000000539 -0.000000171 27 6 -0.000000044 -0.000000686 -0.000000086 28 6 0.000000195 -0.000000634 0.000000089 29 6 0.000000340 -0.000000473 0.000000194 30 6 0.000000244 -0.000000406 0.000000146 31 6 0.000000274 -0.000000717 0.000000234 32 1 0.000000020 0.000000334 0.000000032 33 1 -0.000000488 0.000000041 -0.000000363 34 1 -0.000000273 0.000000670 -0.000000165 35 1 0.000000373 0.000001135 0.000000336 36 1 0.000000231 -0.000000022 0.000000176 37 1 -0.000000501 -0.000000307 -0.000000408 38 1 -0.000000340 -0.000000551 -0.000000287 39 1 -0.000000162 -0.000000752 -0.000000161 40 1 0.000000516 -0.000000474 0.000000372 41 1 0.000000340 -0.000000288 0.000000252 42 1 0.000000152 -0.000000204 0.000000104 43 1 -0.000000148 -0.000000313 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001156 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 53 DE= -7.73D-12 DEPred=-3.86D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00271 0.00549 0.00690 0.01121 Eigenvalues --- 0.01291 0.01445 0.01561 0.01572 0.01796 Eigenvalues --- 0.01825 0.01837 0.01886 0.02014 0.02062 Eigenvalues --- 0.02091 0.02111 0.02127 0.02130 0.02166 Eigenvalues --- 0.02168 0.02182 0.02197 0.02202 0.02236 Eigenvalues --- 0.02279 0.02361 0.02441 0.02454 0.02475 Eigenvalues --- 0.02579 0.04041 0.04645 0.05396 0.05508 Eigenvalues --- 0.05710 0.06567 0.06633 0.07311 0.07373 Eigenvalues --- 0.07852 0.08444 0.09173 0.11767 0.12776 Eigenvalues --- 0.15101 0.15589 0.15847 0.15913 0.15969 Eigenvalues --- 0.15998 0.16003 0.16006 0.16026 0.16081 Eigenvalues --- 0.16133 0.16564 0.18740 0.21287 0.22013 Eigenvalues --- 0.22910 0.23057 0.23414 0.23696 0.23928 Eigenvalues --- 0.24080 0.24533 0.24749 0.24863 0.24968 Eigenvalues --- 0.25076 0.25576 0.25885 0.25984 0.26361 Eigenvalues --- 0.27078 0.29602 0.32539 0.33998 0.34394 Eigenvalues --- 0.34533 0.34910 0.34999 0.35276 0.35294 Eigenvalues --- 0.35312 0.35388 0.35420 0.35587 0.35763 Eigenvalues --- 0.35902 0.36133 0.36421 0.37199 0.40245 Eigenvalues --- 0.40989 0.41362 0.41518 0.41760 0.42356 Eigenvalues --- 0.43686 0.43807 0.44727 0.44794 0.45436 Eigenvalues --- 0.45878 0.46464 0.46596 0.46987 0.48439 Eigenvalues --- 0.48600 0.51426 0.52215 0.52521 0.53064 Eigenvalues --- 0.53638 0.54105 0.55202 0.56441 0.57357 Eigenvalues --- 0.60004 0.67225 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.97443162D-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: 0.60394 0.39606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 -0.00000 0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 0.00000 0.00000 3.18223 R3 2.55203 0.00000 0.00000 -0.00000 0.00000 2.55203 R4 2.59996 0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 -0.00000 0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 -0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 0.00000 -0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 -0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 -0.00000 0.00000 0.00000 2.71904 R13 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 -0.00000 -0.00000 0.00000 0.00000 2.52670 R15 2.19763 -0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 -0.00000 0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 0.00000 2.05535 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 0.00000 -0.00000 0.00000 0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 0.00000 -0.00000 0.00000 0.00000 2.64008 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R26 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64152 0.00000 -0.00000 0.00000 0.00000 2.64152 R28 2.61781 0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 -0.00000 -0.00000 0.00000 0.00000 2.60982 R32 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65699 -0.00000 0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 -0.00000 -0.00000 0.00000 0.00000 2.04525 R35 2.77641 -0.00000 -0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 -0.00000 0.00000 -0.00000 0.00000 2.05012 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 -0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 0.00000 -0.00000 0.00000 2.05037 R46 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 -0.00000 -0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 0.00000 -0.00000 0.00000 0.00000 2.11048 A7 2.24797 -0.00000 0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 -0.00000 -0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 0.00000 -0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21983 -0.00000 -0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A16 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A17 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 -0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 -0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 -0.00000 0.00000 0.00000 1.95601 A23 1.95951 -0.00000 -0.00000 0.00000 -0.00000 1.95951 A24 1.90625 -0.00000 -0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 -0.00000 -0.00000 0.00000 -0.00000 1.93891 A26 1.87548 0.00000 0.00000 -0.00000 0.00000 1.87548 A27 2.08503 0.00000 -0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 A30 2.07220 -0.00000 -0.00000 0.00000 -0.00000 2.07220 A31 2.13393 0.00000 -0.00000 0.00000 -0.00000 2.13393 A32 2.07540 -0.00000 0.00000 -0.00000 0.00000 2.07540 A33 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 A34 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A35 2.12653 0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 -0.00000 -0.00000 0.00000 0.00000 2.06184 A38 2.14293 -0.00000 -0.00000 0.00000 0.00000 2.14293 A39 2.07629 -0.00000 -0.00000 0.00000 0.00000 2.07629 A40 2.04803 -0.00000 -0.00000 0.00000 0.00000 2.04803 A41 2.08976 -0.00000 -0.00000 0.00000 0.00000 2.08976 A42 2.14430 0.00000 0.00000 -0.00000 -0.00000 2.14430 A43 2.22108 -0.00000 -0.00000 -0.00000 -0.00000 2.22108 A44 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01459 0.00000 0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 -0.00000 -0.00000 -0.00000 -0.00000 2.19501 A48 2.11841 -0.00000 -0.00000 0.00000 -0.00000 2.11841 A49 1.95196 0.00000 -0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A51 2.22992 -0.00000 -0.00000 0.00000 -0.00000 2.22992 A52 1.99812 0.00000 0.00000 0.00000 0.00000 1.99812 A53 2.09926 -0.00000 0.00000 -0.00000 0.00000 2.09926 A54 2.18575 -0.00000 -0.00000 0.00000 -0.00000 2.18575 A55 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A57 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 0.00000 -0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 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D22 -2.44390 0.00000 0.00000 -0.00000 0.00000 -2.44390 D23 -1.23868 0.00000 0.00000 -0.00000 -0.00000 -1.23868 D24 2.93462 -0.00000 0.00000 -0.00000 -0.00000 2.93462 D25 0.84588 -0.00000 0.00000 -0.00000 -0.00000 0.84587 D26 0.01280 0.00000 0.00000 -0.00000 0.00000 0.01280 D27 -3.07385 0.00000 0.00000 -0.00000 0.00000 -3.07385 D28 -0.01190 -0.00000 -0.00000 -0.00000 -0.00000 -0.01190 D29 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D30 1.20709 -0.00000 0.00000 -0.00000 -0.00000 1.20709 D31 -0.89098 -0.00000 0.00000 -0.00000 -0.00000 -0.89098 D32 -2.95672 -0.00000 -0.00000 -0.00000 -0.00000 -2.95672 D33 -2.99500 0.00000 -0.00000 -0.00000 -0.00000 -2.99500 D34 1.19012 -0.00000 0.00000 -0.00000 -0.00000 1.19012 D35 -0.87562 -0.00000 -0.00000 -0.00000 -0.00000 -0.87562 D36 -0.89368 0.00000 -0.00000 -0.00000 -0.00000 -0.89368 D37 -2.99176 -0.00000 0.00000 -0.00000 -0.00000 -2.99176 D38 1.22569 -0.00000 -0.00000 -0.00000 -0.00000 1.22569 D39 -0.08497 -0.00000 -0.00000 0.00000 0.00000 -0.08497 D40 -3.12093 0.00000 -0.00000 0.00000 -0.00000 -3.12093 D41 1.93261 -0.00000 -0.00000 0.00000 0.00000 1.93261 D42 -1.10336 0.00000 -0.00000 0.00000 0.00000 -1.10336 D43 -2.24560 -0.00000 -0.00000 0.00000 -0.00000 -2.24560 D44 1.00162 -0.00000 -0.00000 0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 -0.00000 0.00000 0.14456 D46 -3.00573 0.00000 0.00000 -0.00000 0.00000 -3.00573 D47 -1.89590 0.00000 0.00000 -0.00000 0.00000 -1.89590 D48 1.23700 0.00000 0.00000 -0.00000 0.00000 1.23700 D49 2.30306 0.00000 0.00000 -0.00000 0.00000 2.30306 D50 -0.84723 0.00000 0.00000 -0.00000 0.00000 -0.84723 D51 -3.06587 0.00000 0.00000 -0.00000 -0.00000 -3.06587 D52 0.01332 0.00000 0.00000 -0.00000 0.00000 0.01332 D53 -0.02616 0.00000 -0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 -0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 -0.00000 -0.00000 0.00000 -0.00000 0.01775 D56 3.10878 -0.00000 -0.00000 0.00000 0.00000 3.10878 D57 -3.01934 -0.00000 -0.00000 -0.00000 -0.00000 -3.01934 D58 0.07169 -0.00000 -0.00000 0.00000 0.00000 0.07169 D59 3.13627 -0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 -0.00000 0.00000 -0.00000 0.00000 -0.04828 D61 0.05496 -0.00000 0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 0.00000 -0.00000 0.00000 -0.00000 -3.10513 D64 0.07897 0.00000 -0.00000 0.00000 0.00000 0.07897 D65 0.08004 -0.00000 -0.00000 0.00000 0.00000 0.08004 D66 -3.01905 -0.00000 -0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 -0.00000 -0.00000 -0.03511 D68 3.06190 0.00000 0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 0.00000 -0.00000 0.00000 0.00000 3.04943 D70 -0.04044 -0.00000 0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 0.00000 -0.00000 0.06241 D72 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 0.00000 -0.00000 0.00000 -0.00000 0.00853 D75 0.00559 -0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 0.00000 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-0.00000 -0.00809 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 3.13712 -0.00000 -0.00000 0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D100 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.619588D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180962 5.337365 7.760749 2 9 0 -0.066047 7.398041 1.235348 3 9 0 2.942145 10.139561 4.857014 4 8 0 2.666538 5.910045 5.075316 5 1 0 1.718440 5.731040 5.009366 6 7 0 4.865236 6.191042 1.580663 7 7 0 4.824044 8.209596 2.602576 8 7 0 4.673335 7.214967 3.505132 9 7 0 1.850566 7.717911 8.777709 10 7 0 -0.032900 9.146872 15.999020 11 6 0 4.938485 7.543802 1.468213 12 6 0 4.689361 6.023487 2.878711 13 6 0 4.376281 7.505362 4.882711 14 6 0 2.866137 7.303582 5.167760 15 6 0 2.033762 8.086839 4.105548 16 6 0 1.298553 7.379802 3.150891 17 6 0 0.637123 8.089831 2.157717 18 6 0 0.641448 9.487220 2.122827 19 6 0 1.402869 10.180583 3.049377 20 6 0 2.095900 9.476668 3.998305 21 6 0 2.500628 7.834314 6.496180 22 6 0 2.165108 7.109388 7.622777 23 6 0 1.772507 5.494021 9.386894 24 6 0 1.638498 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203087 6.432966 12.198676 27 6 0 0.863905 6.900467 13.459459 28 6 0 0.600375 8.264754 13.644640 29 6 0 0.679505 9.154795 12.563420 30 6 0 1.019018 8.676805 11.307930 31 6 0 0.251180 8.751055 14.943064 32 1 0 5.088383 8.053119 0.525966 33 1 0 4.570763 5.088812 3.405861 34 1 0 1.273471 6.296800 3.125765 35 1 0 0.008755 9.985270 1.387183 36 1 0 2.498178 8.912171 6.618065 37 1 0 1.633467 4.615553 10.003609 38 1 0 1.414510 5.376066 12.075304 39 1 0 0.805103 6.217805 14.300510 40 1 0 0.474152 10.209549 12.713644 41 1 0 1.082820 9.354784 10.463754 42 1 0 4.666259 8.535881 5.074825 43 1 0 4.940727 6.833360 5.533259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202519 0.000000 3 F 5.663229 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817626 4.495163 4.577741 0.967099 0.000000 6 N 6.791727 5.088579 5.479375 4.138337 4.676529 7 N 6.468565 5.142073 3.514086 4.007145 4.645497 8 N 5.277081 5.258058 3.657575 2.862785 3.632652 9 N 2.609669 7.788641 4.735798 4.200227 4.262104 10 N 9.342519 14.866927 11.575000 11.708600 11.640774 11 C 7.215837 5.012066 4.712463 4.565315 5.118062 12 C 5.531466 5.215740 4.889633 2.988270 3.667640 13 C 4.219329 5.748830 2.999402 2.346349 3.198183 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576217 3.622387 2.367177 2.465621 2.542853 16 C 5.118689 2.351972 3.637103 2.781183 2.519652 17 C 6.430667 1.350475 4.098869 4.169218 3.855521 18 C 7.167814 2.377569 3.632428 5.061063 4.858076 19 C 6.801413 3.631935 2.374575 4.892728 4.872327 20 C 5.594376 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869796 2.862859 2.397747 2.691876 22 C 1.777457 6.772047 4.175545 2.859967 2.988189 23 C 1.683961 8.570488 6.593095 4.422903 4.384274 24 C 2.564014 8.716131 6.055161 4.890628 4.884285 25 C 3.991215 9.966865 7.060202 6.348574 6.317699 26 C 4.674589 11.078656 8.406139 7.290911 7.241855 27 C 6.054191 12.269526 9.424057 8.632744 8.573323 28 C 6.759293 12.457360 9.285534 9.123979 9.068502 29 C 6.316075 11.487700 8.091848 8.399310 8.358542 30 C 5.008440 10.211244 6.888569 7.015323 6.988464 31 C 8.183092 13.777980 10.530795 10.548826 10.485786 32 H 8.256543 5.244092 5.264746 5.581638 6.070374 33 H 4.973729 5.616375 5.501664 2.662251 3.334581 34 H 4.819453 2.565290 4.533047 2.427131 2.016441 35 H 8.181922 2.592760 4.546242 6.105211 5.843090 36 H 3.766376 6.151543 2.192006 3.379524 3.649041 37 H 2.418922 9.354837 7.662554 5.199136 5.118007 38 H 4.382275 11.125874 8.782270 7.131096 7.081375 39 H 6.740671 13.147254 10.446374 9.416148 9.348609 40 H 7.154198 11.829947 8.235443 9.035283 8.997844 41 H 4.965059 9.503273 5.958900 6.588600 6.579201 42 H 4.860185 6.199273 2.364699 3.300591 4.069527 43 H 3.849157 6.622589 3.922065 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001754 0.000000 10 N 15.511856 14.280515 13.489928 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441142 12 C 1.320581 2.207592 1.346211 6.762249 14.289780 13 C 3.587483 2.428056 1.438852 4.647088 12.070947 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241030 3.171698 2.843942 4.690283 12.118145 16 C 4.074309 3.663099 3.397324 5.663931 13.037243 17 C 4.670689 4.212191 4.344183 6.740555 13.897768 18 C 5.385082 4.399612 4.830115 6.991415 13.896738 19 C 5.482841 3.973520 4.438304 6.251318 13.069937 20 C 4.930472 3.316066 3.464344 5.098639 12.192527 21 C 5.696843 4.549643 3.748415 2.375186 9.921973 22 C 6.681406 5.786434 4.822588 1.342798 8.896293 23 C 8.425441 7.919166 6.780235 2.307138 7.766790 24 C 8.821522 7.957400 6.966796 1.337074 6.853488 25 C 10.242473 9.258897 8.327400 2.434611 5.384532 26 C 11.234414 10.409269 9.393181 3.711243 4.830690 27 C 12.554669 11.630495 10.662987 4.853915 3.507131 28 C 12.962594 11.822419 10.977280 5.054604 2.592736 29 C 12.121268 10.830006 10.087924 4.215166 3.508693 30 C 10.751378 9.512081 8.739260 2.830718 4.830510 31 C 14.366521 13.171632 12.358855 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335215 33 H 2.152434 3.232446 2.130941 6.570266 14.008898 34 H 3.911432 4.066827 3.542037 5.856371 13.249537 35 H 6.165956 5.274202 5.823967 7.946891 14.635930 36 H 6.195396 4.693337 4.159587 2.551416 9.719247 37 H 9.158194 8.824523 7.630724 3.342841 7.697700 38 H 11.077418 10.458795 9.351436 4.067987 5.631121 39 H 13.352149 12.528398 11.510766 5.817614 3.488068 40 H 12.624313 11.187272 10.554494 4.857402 3.489997 41 H 10.159982 8.781021 8.117452 2.472151 5.650419 42 H 4.212722 2.498674 2.051536 4.723194 11.907706 43 H 4.005157 3.239837 2.080967 4.567054 11.816152 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535645 1.560331 0.000000 16 C 4.013403 3.662138 3.533748 2.555560 1.397069 17 C 4.390362 4.605458 4.663529 3.827147 2.396802 18 C 4.761293 5.380929 5.049128 4.357652 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268211 4.461388 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495910 1.476473 2.448847 22 C 6.764539 5.482444 3.543168 2.560520 3.652884 23 C 8.771005 7.151561 5.577884 4.719283 5.889276 24 C 8.956593 7.576195 5.636781 4.780756 5.808345 25 C 10.314487 9.001572 6.956371 6.149894 7.087218 26 C 11.416216 9.959093 8.046274 7.277190 8.302050 27 C 12.680933 11.285186 9.287803 8.539538 9.501141 28 C 12.946209 11.732362 9.571078 8.826949 9.647824 29 C 11.993241 10.939728 8.682170 7.931213 8.631926 30 C 10.652039 9.568869 7.343496 6.557383 7.297401 31 C 14.317817 13.140993 10.944355 10.222023 11.003205 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989248 34 H 4.211273 3.435701 3.764958 2.778478 2.177673 35 H 5.501778 6.310979 6.119146 5.445075 3.885126 36 H 5.860760 5.208508 2.918533 2.196893 2.685069 37 H 9.609931 7.879400 6.488267 5.668370 6.855449 38 H 11.385423 9.783717 8.064699 7.316878 8.440899 39 H 13.546621 12.065766 10.154114 9.425174 10.437439 40 H 12.389358 11.489865 9.157660 8.432473 9.002088 41 H 9.953168 9.035350 6.739086 5.952747 6.552767 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369764 0.000000 21 C 3.583647 4.728658 5.031388 4.311671 3.016705 22 C 4.563091 5.758723 6.182643 5.561406 4.329619 23 C 6.532115 7.764556 8.366098 7.890793 6.708424 24 C 6.644723 7.773829 8.148441 7.503647 6.356748 25 C 7.959618 9.009268 9.268810 8.556533 7.478118 26 C 9.097693 10.192467 10.543559 9.889096 8.792458 27 C 10.328855 11.366415 11.630133 10.927920 9.882714 28 C 10.554115 11.488314 11.586556 10.796944 9.836519 29 C 9.598412 10.460144 10.445954 9.596485 8.687403 30 C 8.264238 9.176970 9.228513 8.403118 7.431693 31 C 11.917745 12.808250 12.847285 12.034522 11.122825 32 H 4.659013 4.741063 4.937797 4.947395 4.799852 33 H 4.002624 5.102696 6.035866 6.007392 5.072397 34 H 1.083584 2.134717 3.403544 3.886689 3.398423 35 H 3.400398 2.140387 1.090655 2.178208 3.381245 36 H 3.975996 4.902497 4.897478 3.942601 2.709912 37 H 7.396822 8.638364 9.317938 8.909774 7.740023 38 H 9.147324 10.311518 10.795879 10.225013 9.083894 39 H 11.220861 12.287397 12.609989 11.943572 10.882176 40 H 10.006665 10.767886 10.616739 9.708832 8.895185 41 H 7.577932 8.413620 8.353646 7.467085 6.545472 42 H 4.047158 4.994239 5.081185 4.178182 2.941210 43 H 4.386309 5.611953 6.095721 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789903 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553233 1.469215 0.000000 26 C 6.013805 4.724604 3.018605 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470824 5.549835 4.968525 3.755195 2.422233 30 C 5.104693 4.165414 3.793183 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733104 9.801024 9.936308 11.272079 33 H 4.623128 5.258544 6.615678 7.218704 8.667061 34 H 3.902508 4.656011 6.332080 6.671593 8.048870 35 H 6.077656 7.197444 9.342244 9.095466 10.163665 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192678 4.836610 2.714705 2.745028 2.168141 39 H 8.148341 6.872892 5.059975 4.653389 3.406665 40 H 6.957384 6.195745 5.915166 4.625267 3.407902 41 H 4.479246 3.779458 4.067037 2.667048 2.150892 42 H 2.683730 3.844828 6.018360 5.834056 7.026518 43 H 2.807705 3.485159 5.165457 5.367760 6.687015 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408569 13.654671 13.866744 12.866709 11.541207 33 H 9.511130 10.867277 11.431674 10.748721 9.377168 34 H 9.074206 10.359410 10.722529 9.878779 8.525080 35 H 11.442625 12.489481 12.391749 11.227105 10.057531 36 H 6.242350 7.315905 7.307089 6.222033 4.923225 37 H 2.882106 4.213782 5.257476 5.297867 4.309590 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195430 9.350645 9.489292 8.506253 7.223145 43 H 7.652323 8.913451 9.310319 8.542262 7.219758 31 32 33 34 35 31 C 0.000000 32 H 15.222955 0.000000 33 H 12.852154 4.165194 0.000000 34 H 12.112679 4.939349 3.522758 0.000000 35 H 13.614109 5.502501 6.990156 4.269307 0.000000 36 H 8.624416 6.675388 5.406657 4.531692 5.891596 37 H 6.588726 10.657346 7.237539 7.089494 10.281846 38 H 4.579076 12.411735 9.230585 8.997883 11.724199 39 H 2.671528 14.541421 11.582236 11.184835 13.475236 40 H 2.673431 13.209118 11.385912 10.386334 11.338237 41 H 4.595686 10.793446 8.954223 7.951962 9.161620 42 H 10.813018 4.593839 3.831037 4.508141 6.114882 43 H 10.687087 5.155831 2.775994 4.419581 7.172784 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592407 2.217711 0.000000 39 H 8.315411 4.660124 2.455900 0.000000 40 H 6.552553 6.323060 4.965310 4.308327 0.000000 41 H 4.121706 4.793251 4.305498 4.963714 2.482560 42 H 2.687706 6.989973 8.340564 10.266220 8.872795 43 H 3.385898 5.986707 7.573392 9.713237 9.105321 41 42 43 41 H 0.000000 42 H 6.523204 0.000000 43 H 6.749133 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400436 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1653020735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205363333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2551 369. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000400 -0.000000137 -0.000000277 2 9 -0.000000090 0.000001163 -0.000000003 3 9 0.000000444 0.000000142 0.000000347 4 8 -0.000000302 0.000000169 -0.000000231 5 1 -0.000000365 0.000000339 -0.000000246 6 7 -0.000000304 0.000000232 -0.000000212 7 7 0.000000068 0.000000114 0.000000043 8 7 -0.000000110 0.000000007 -0.000000080 9 7 0.000000015 -0.000000203 0.000000126 10 7 0.000000379 -0.000000841 0.000000202 11 6 -0.000000064 0.000000237 -0.000000024 12 6 -0.000000317 0.000000081 -0.000000241 13 6 -0.000000038 -0.000000126 -0.000000032 14 6 -0.000000054 0.000000049 -0.000000104 15 6 0.000000078 0.000000412 0.000000098 16 6 -0.000000094 0.000000631 -0.000000044 17 6 0.000000042 0.000000944 0.000000079 18 6 0.000000302 0.000000940 0.000000285 19 6 0.000000416 0.000000592 0.000000353 20 6 0.000000296 0.000000458 0.000000231 21 6 0.000000047 0.000000020 0.000000019 22 6 -0.000000084 -0.000000143 -0.000000054 23 6 -0.000000358 -0.000000211 -0.000000265 24 6 -0.000000104 -0.000000318 -0.000000111 25 6 -0.000000000 -0.000000423 -0.000000045 26 6 -0.000000147 -0.000000513 -0.000000219 27 6 -0.000000032 -0.000000790 -0.000000115 28 6 0.000000211 -0.000000657 0.000000028 29 6 0.000000354 -0.000000411 0.000000116 30 6 0.000000261 -0.000000447 0.000000131 31 6 0.000000229 -0.000000651 0.000000412 32 1 0.000000019 0.000000334 0.000000033 33 1 -0.000000486 0.000000039 -0.000000360 34 1 -0.000000269 0.000000666 -0.000000164 35 1 0.000000377 0.000001126 0.000000346 36 1 0.000000231 0.000000010 0.000000179 37 1 -0.000000494 -0.000000292 -0.000000423 38 1 -0.000000356 -0.000000543 -0.000000278 39 1 -0.000000181 -0.000000752 -0.000000141 40 1 0.000000525 -0.000000457 0.000000393 41 1 0.000000353 -0.000000282 0.000000265 42 1 0.000000151 -0.000000190 0.000000107 43 1 -0.000000149 -0.000000318 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000353 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 0.000000024 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 54 Trust test= 0.00D+00 RLast= 9.26D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00282 0.00548 0.00667 0.01117 Eigenvalues --- 0.01287 0.01451 0.01568 0.01583 0.01797 Eigenvalues --- 0.01830 0.01856 0.01875 0.02018 0.02062 Eigenvalues --- 0.02096 0.02111 0.02127 0.02130 0.02166 Eigenvalues --- 0.02169 0.02184 0.02197 0.02203 0.02250 Eigenvalues --- 0.02282 0.02361 0.02441 0.02452 0.02474 Eigenvalues --- 0.02580 0.04027 0.04645 0.05395 0.05523 Eigenvalues --- 0.05708 0.06576 0.06624 0.07345 0.07362 Eigenvalues --- 0.07857 0.08444 0.09182 0.11733 0.12818 Eigenvalues --- 0.15194 0.15615 0.15853 0.15902 0.15970 Eigenvalues --- 0.15998 0.16003 0.16007 0.16027 0.16090 Eigenvalues --- 0.16134 0.16591 0.18910 0.21267 0.22015 Eigenvalues --- 0.22927 0.23063 0.23418 0.23706 0.23912 Eigenvalues --- 0.24080 0.24537 0.24748 0.24864 0.24969 Eigenvalues --- 0.25085 0.25575 0.25887 0.25998 0.26357 Eigenvalues --- 0.27081 0.29605 0.32536 0.33997 0.34393 Eigenvalues --- 0.34557 0.34907 0.35008 0.35277 0.35293 Eigenvalues --- 0.35312 0.35388 0.35416 0.35586 0.35767 Eigenvalues --- 0.35909 0.36133 0.36438 0.37223 0.40302 Eigenvalues --- 0.41062 0.41364 0.41550 0.41763 0.42356 Eigenvalues --- 0.43697 0.43869 0.44726 0.44752 0.45434 Eigenvalues --- 0.45872 0.46463 0.46596 0.46993 0.48465 Eigenvalues --- 0.48603 0.51444 0.52222 0.52508 0.53081 Eigenvalues --- 0.53646 0.54069 0.55152 0.56453 0.57394 Eigenvalues --- 0.60025 0.67383 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.99360058D-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: 0.63079 0.36921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 -0.00000 0.00000 0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 -0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 0.00000 -0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 -0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 -0.00000 0.00000 0.00000 2.53752 R14 2.52670 -0.00000 -0.00000 -0.00000 -0.00000 2.52670 R15 2.19763 -0.00000 -0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 0.00000 -0.00000 0.00000 0.00000 2.05535 R20 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R21 2.94860 0.00000 -0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R23 2.64008 0.00000 -0.00000 0.00000 0.00000 2.64008 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62395 0.00000 -0.00000 0.00000 0.00000 2.62395 R26 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 -0.00000 -0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 0.00000 2.58848 R31 2.60982 0.00000 -0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65699 -0.00000 0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 -0.00000 0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05012 -0.00000 -0.00000 -0.00000 -0.00000 2.05012 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 -0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 -0.00000 0.00000 0.00000 2.05037 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 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2.10860 A60 2.07085 -0.00000 -0.00000 -0.00000 -0.00000 2.07085 A61 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 0.00000 -0.00000 0.00000 0.00000 2.10129 A63 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A66 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A67 2.08675 -0.00000 0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A69 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A70 2.10483 0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 0.00000 -0.00000 0.00000 0.00000 2.07933 A72 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D2 3.07565 0.00000 0.00000 -0.00000 -0.00000 3.07565 D3 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D4 3.13051 0.00000 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0.00000 0.00000 -2.44390 D23 -1.23868 -0.00000 0.00000 -0.00000 -0.00000 -1.23868 D24 2.93462 -0.00000 0.00000 -0.00000 -0.00000 2.93462 D25 0.84587 -0.00000 0.00000 -0.00000 -0.00000 0.84587 D26 0.01280 -0.00000 -0.00000 0.00000 0.00000 0.01280 D27 -3.07385 -0.00000 -0.00000 0.00000 0.00000 -3.07385 D28 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D29 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D30 1.20709 -0.00000 0.00000 -0.00000 -0.00000 1.20709 D31 -0.89098 0.00000 0.00000 -0.00000 -0.00000 -0.89098 D32 -2.95672 -0.00000 0.00000 -0.00000 -0.00000 -2.95672 D33 -2.99500 -0.00000 0.00000 -0.00000 -0.00000 -2.99500 D34 1.19012 0.00000 0.00000 -0.00000 -0.00000 1.19012 D35 -0.87562 0.00000 0.00000 -0.00000 -0.00000 -0.87562 D36 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89369 D37 -2.99176 0.00000 0.00000 -0.00000 -0.00000 -2.99176 D38 1.22569 -0.00000 0.00000 -0.00000 -0.00000 1.22569 D39 -0.08497 -0.00000 -0.00000 -0.00000 -0.00000 -0.08497 D40 -3.12093 -0.00000 0.00000 -0.00000 -0.00000 -3.12093 D41 1.93261 0.00000 -0.00000 -0.00000 -0.00000 1.93261 D42 -1.10336 0.00000 -0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 0.00000 -0.00000 -0.00000 -2.24560 D44 1.00162 -0.00000 0.00000 -0.00000 -0.00000 1.00162 D45 0.14456 -0.00000 -0.00000 0.00000 0.00000 0.14456 D46 -3.00573 -0.00000 -0.00000 0.00000 0.00000 -3.00573 D47 -1.89590 -0.00000 -0.00000 0.00000 0.00000 -1.89589 D48 1.23700 -0.00000 -0.00000 0.00000 0.00000 1.23700 D49 2.30306 -0.00000 -0.00000 0.00000 0.00000 2.30306 D50 -0.84723 -0.00000 -0.00000 0.00000 0.00000 -0.84723 D51 -3.06587 -0.00000 0.00000 0.00000 0.00000 -3.06587 D52 0.01332 -0.00000 -0.00000 0.00000 0.00000 0.01332 D53 -0.02616 0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 -0.00000 -0.00000 0.00000 0.00000 3.05303 D55 0.01775 -0.00000 0.00000 -0.00000 -0.00000 0.01775 D56 3.10878 -0.00000 -0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 -0.00000 0.00000 -0.00000 -0.00000 -3.01934 D58 0.07169 0.00000 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0.00000 0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 3.13712 0.00000 0.00000 -0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.686180D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180960 5.337365 7.760748 2 9 0 -0.066040 7.398040 1.235341 3 9 0 2.942140 10.139562 4.857015 4 8 0 2.666534 5.910046 5.075316 5 1 0 1.718437 5.731041 5.009365 6 7 0 4.865239 6.191042 1.580667 7 7 0 4.824044 8.209596 2.602578 8 7 0 4.673334 7.214967 3.505134 9 7 0 1.850563 7.717911 8.777709 10 7 0 -0.032893 9.146871 15.999023 11 6 0 4.938487 7.543802 1.468216 12 6 0 4.689361 6.023487 2.878714 13 6 0 4.376277 7.505363 4.882713 14 6 0 2.866133 7.303583 5.167759 15 6 0 2.033760 8.086839 4.105546 16 6 0 1.298554 7.379802 3.150887 17 6 0 0.637126 8.089831 2.157711 18 6 0 0.641451 9.487219 2.122821 19 6 0 1.402868 10.180583 3.049373 20 6 0 2.095898 9.476668 3.998303 21 6 0 2.500623 7.834315 6.496179 22 6 0 2.165104 7.109388 7.622777 23 6 0 1.772506 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203087 6.432965 12.198676 27 6 0 0.863907 6.900466 13.459459 28 6 0 0.600378 8.264753 13.644641 29 6 0 0.679508 9.154795 12.563422 30 6 0 1.019019 8.676805 11.307931 31 6 0 0.251185 8.751055 14.943066 32 1 0 5.088387 8.053118 0.525969 33 1 0 4.570763 5.088813 3.405864 34 1 0 1.273473 6.296800 3.125761 35 1 0 0.008759 9.985269 1.387175 36 1 0 2.498171 8.912172 6.618064 37 1 0 1.633469 4.615553 10.003609 38 1 0 1.414509 5.376065 12.075304 39 1 0 0.805105 6.217804 14.300510 40 1 0 0.474156 10.209548 12.713646 41 1 0 1.082821 9.354784 10.463755 42 1 0 4.666255 8.535882 5.074827 43 1 0 4.940722 6.833362 5.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202523 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817626 4.495164 4.577741 0.967099 0.000000 6 N 6.791725 5.088577 5.479378 4.138337 4.676530 7 N 6.468564 5.142070 3.514088 4.007144 4.645498 8 N 5.277079 5.258056 3.657577 2.862784 3.632652 9 N 2.609669 7.788646 4.735797 4.200227 4.262104 10 N 9.342519 14.866938 11.574999 11.708601 11.640775 11 C 7.215835 5.012063 4.712466 4.565315 5.118062 12 C 5.531464 5.215738 4.889635 2.988270 3.667641 13 C 4.219326 5.748829 2.999403 2.346349 3.198183 14 C 3.325518 4.906168 2.853964 1.410791 1.953250 15 C 4.576219 3.622387 2.367177 2.465621 2.542853 16 C 5.118692 2.351972 3.637103 2.781183 2.519653 17 C 6.430670 1.350475 4.098869 4.169218 3.855522 18 C 7.167817 2.377569 3.632428 5.061063 4.858076 19 C 6.801415 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772050 4.175545 2.859967 2.988189 23 C 1.683961 8.570494 6.593095 4.422903 4.384275 24 C 2.564014 8.716137 6.055161 4.890628 4.884286 25 C 3.991215 9.966872 7.060201 6.348574 6.317700 26 C 4.674589 11.078663 8.406138 7.290911 7.241856 27 C 6.054190 12.269534 9.424057 8.632743 8.573323 28 C 6.759293 12.457369 9.285534 9.123979 9.068503 29 C 6.316075 11.487709 8.091847 8.399310 8.358543 30 C 5.008440 10.211252 6.888568 7.015323 6.988465 31 C 8.183092 13.777991 10.530794 10.548826 10.485787 32 H 8.256541 5.244088 5.264749 5.581638 6.070374 33 H 4.973726 5.616373 5.501665 2.662251 3.334582 34 H 4.819456 2.565290 4.533047 2.427131 2.016443 35 H 8.181925 2.592760 4.546242 6.105210 5.843091 36 H 3.766377 6.151544 2.192006 3.379524 3.649040 37 H 2.418922 9.354843 7.662554 5.199136 5.118008 38 H 4.382275 11.125880 8.782269 7.131096 7.081375 39 H 6.740670 13.147263 10.446373 9.416148 9.348609 40 H 7.154198 11.829958 8.235442 9.035283 8.997845 41 H 4.965059 9.503282 5.958899 6.588600 6.579202 42 H 4.860183 6.199271 2.364700 3.300591 4.069527 43 H 3.849154 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511854 14.280513 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762248 14.289777 13 C 3.587483 2.428056 1.438852 4.647086 12.070944 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241031 3.171698 2.843942 4.690285 12.118148 16 C 4.074308 3.663097 3.397323 5.663935 13.037250 17 C 4.670687 4.212188 4.344181 6.740559 13.897776 18 C 5.385082 4.399610 4.830114 6.991419 13.896747 19 C 5.482841 3.973520 4.438304 6.251321 13.069943 20 C 4.930473 3.316067 3.464345 5.098641 12.192530 21 C 5.696843 4.549643 3.748415 2.375186 9.921973 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425439 7.919164 6.780232 2.307138 7.766790 24 C 8.821520 7.957398 6.966794 1.337074 6.853488 25 C 10.242471 9.258895 8.327397 2.434611 5.384533 26 C 11.234412 10.409267 9.393179 3.711243 4.830691 27 C 12.554667 11.630493 10.662984 4.853915 3.507132 28 C 12.962592 11.822417 10.977277 5.054604 2.592736 29 C 12.121266 10.830004 10.087921 4.215166 3.508694 30 C 10.751377 9.512080 8.739258 2.830718 4.830510 31 C 14.366519 13.171631 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008895 34 H 3.911430 4.066825 3.542035 5.856374 13.249543 35 H 6.165955 5.274200 5.823966 7.946896 14.635941 36 H 6.195396 4.693338 4.159588 2.551416 9.719247 37 H 9.158191 8.824521 7.630721 3.342841 7.697701 38 H 11.077415 10.458793 9.351433 4.067987 5.631122 39 H 13.352147 12.528396 11.510763 5.817614 3.488069 40 H 12.624312 11.187271 10.554492 4.857402 3.489997 41 H 10.159981 8.781020 8.117450 2.472151 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907702 43 H 4.005157 3.239837 2.080967 4.567051 11.816147 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535644 1.560331 0.000000 16 C 4.013402 3.662136 3.533747 2.555560 1.397069 17 C 4.390360 4.605457 4.663528 3.827147 2.396802 18 C 4.761292 5.380929 5.049127 4.357652 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268212 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543167 2.560520 3.652885 23 C 8.771003 7.151558 5.577882 4.719283 5.889278 24 C 8.956591 7.576193 5.636779 4.780756 5.808347 25 C 10.314486 9.001569 6.956368 6.149893 7.087221 26 C 11.416214 9.959090 8.046272 7.277190 8.302052 27 C 12.680931 11.285183 9.287800 8.539538 9.501144 28 C 12.946208 11.732359 9.571075 8.826949 9.647827 29 C 11.993240 10.939725 8.682167 7.931213 8.631929 30 C 10.652038 9.568867 7.343493 6.557383 7.297404 31 C 14.317816 13.140990 10.944352 10.222023 11.003208 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989249 34 H 4.211271 3.435699 3.764957 2.778478 2.177673 35 H 5.501777 6.310978 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685070 37 H 9.609929 7.879396 6.488264 5.668369 6.855451 38 H 11.385421 9.783714 8.064697 7.316878 8.440901 39 H 13.546619 12.065763 10.154112 9.425173 10.437441 40 H 12.389357 11.489863 9.157657 8.432473 9.002091 41 H 9.953168 9.035348 6.739083 5.952747 6.552770 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369764 0.000000 21 C 3.583648 4.728659 5.031389 4.311672 3.016705 22 C 4.563094 5.758726 6.182646 5.561408 4.329620 23 C 6.532119 7.764561 8.366103 7.890796 6.708425 24 C 6.644727 7.773834 8.148446 7.503651 6.356750 25 C 7.959623 9.009274 9.268816 8.556537 7.478120 26 C 9.097697 10.192473 10.543565 9.889100 8.792460 27 C 10.328860 11.366422 11.630140 10.927925 9.882717 28 C 10.554121 11.488321 11.586564 10.796949 9.836521 29 C 9.598418 10.460152 10.445962 9.596490 8.687406 30 C 8.264243 9.176977 9.228520 8.403123 7.431696 31 C 11.917751 12.808258 12.847293 12.034528 11.122828 32 H 4.659011 4.741060 4.937795 4.947396 4.799853 33 H 4.002624 5.102695 6.035865 6.007393 5.072398 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396826 8.638369 9.317942 8.909777 7.740024 38 H 9.147328 10.311523 10.795884 10.225016 9.083896 39 H 11.220866 12.287403 12.609995 11.943577 10.882178 40 H 10.006671 10.767894 10.616748 9.708838 8.895188 41 H 7.577937 8.413628 8.353654 7.467090 6.545475 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467175 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013805 4.724604 3.018604 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470824 5.549835 4.968525 3.755195 2.422233 30 C 5.104693 4.165413 3.793183 2.476342 1.402934 31 C 8.789214 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258542 6.615675 7.218701 8.667058 34 H 3.902509 4.656013 6.332083 6.671597 8.048874 35 H 6.077657 7.197447 9.342249 9.095472 10.163672 36 H 1.084729 2.090553 4.458336 3.863924 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192678 4.836610 2.714705 2.745028 2.168141 39 H 8.148341 6.872892 5.059975 4.653389 3.406665 40 H 6.957384 6.195745 5.915166 4.625267 3.407902 41 H 4.479246 3.779458 4.067037 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026515 43 H 2.807704 3.485157 5.165453 5.367756 6.687010 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401792 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449734 1.429801 2.451361 3.716085 32 H 12.408567 13.654670 13.866743 12.866709 11.541206 33 H 9.511126 10.867274 11.431671 10.748718 9.377165 34 H 9.074210 10.359415 10.722535 9.878785 8.525086 35 H 11.442633 12.489489 12.391758 11.227115 10.057540 36 H 6.242350 7.315905 7.307089 6.222032 4.923225 37 H 2.882106 4.213781 5.257476 5.297868 4.309590 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159185 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195427 9.350642 9.489288 8.506249 7.223142 43 H 7.652318 8.913446 9.310313 8.542257 7.219753 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852151 4.165194 0.000000 34 H 12.112686 4.939346 3.522756 0.000000 35 H 13.614120 5.502499 6.990155 4.269308 0.000000 36 H 8.624417 6.675389 5.406657 4.531693 5.891597 37 H 6.588726 10.657344 7.237535 7.089498 10.281852 38 H 4.579076 12.411733 9.230581 8.997887 11.724206 39 H 2.671528 14.541419 11.582232 11.184840 13.475244 40 H 2.673431 13.209118 11.385909 10.386340 11.338248 41 H 4.595687 10.793446 8.954221 7.951967 9.161629 42 H 10.813015 4.593839 3.831037 4.508140 6.114881 43 H 10.687081 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592408 2.217710 0.000000 39 H 8.315411 4.660124 2.455900 0.000000 40 H 6.552553 6.323060 4.965310 4.308328 0.000000 41 H 4.121706 4.793252 4.305498 4.963714 2.482560 42 H 2.687707 6.989970 8.340562 10.266217 8.872791 43 H 3.385898 5.986702 7.573387 9.713232 9.105315 41 42 43 41 H 0.000000 42 H 6.523201 0.000000 43 H 6.749128 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652415178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1204757753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2888 228. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.38D-09 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000397 -0.000000090 -0.000000306 2 9 -0.000000091 0.000001166 -0.000000006 3 9 0.000000423 0.000000125 0.000000318 4 8 -0.000000335 0.000000175 -0.000000221 5 1 -0.000000349 0.000000331 -0.000000252 6 7 -0.000000302 0.000000243 -0.000000231 7 7 0.000000067 0.000000080 0.000000087 8 7 -0.000000111 0.000000004 -0.000000084 9 7 0.000000061 -0.000000197 -0.000000060 10 7 0.000000369 -0.000000826 0.000000243 11 6 -0.000000065 0.000000222 -0.000000050 12 6 -0.000000318 0.000000123 -0.000000210 13 6 -0.000000027 -0.000000120 -0.000000051 14 6 -0.000000080 0.000000110 -0.000000004 15 6 0.000000055 0.000000400 0.000000054 16 6 -0.000000060 0.000000672 -0.000000005 17 6 0.000000030 0.000000854 0.000000084 18 6 0.000000267 0.000000887 0.000000237 19 6 0.000000447 0.000000780 0.000000375 20 6 0.000000347 0.000000355 0.000000299 21 6 0.000000028 -0.000000023 0.000000069 22 6 -0.000000065 -0.000000073 -0.000000082 23 6 -0.000000340 -0.000000297 -0.000000302 24 6 -0.000000101 -0.000000268 -0.000000098 25 6 -0.000000012 -0.000000384 -0.000000018 26 6 -0.000000160 -0.000000546 -0.000000100 27 6 -0.000000076 -0.000000557 -0.000000047 28 6 0.000000182 -0.000000623 0.000000140 29 6 0.000000331 -0.000000547 0.000000293 30 6 0.000000228 -0.000000362 0.000000180 31 6 0.000000327 -0.000000792 0.000000034 32 1 0.000000018 0.000000335 0.000000034 33 1 -0.000000486 0.000000036 -0.000000362 34 1 -0.000000273 0.000000676 -0.000000167 35 1 0.000000365 0.000001142 0.000000335 36 1 0.000000235 -0.000000047 0.000000169 37 1 -0.000000511 -0.000000342 -0.000000379 38 1 -0.000000341 -0.000000578 -0.000000297 39 1 -0.000000167 -0.000000746 -0.000000191 40 1 0.000000531 -0.000000493 0.000000361 41 1 0.000000352 -0.000000285 0.000000244 42 1 0.000000152 -0.000000209 0.000000103 43 1 -0.000000148 -0.000000308 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000352 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 0.000000019 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 55 Trust test= 0.00D+00 RLast= 8.09D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00279 0.00549 0.00687 0.01120 Eigenvalues --- 0.01290 0.01449 0.01568 0.01576 0.01796 Eigenvalues --- 0.01830 0.01850 0.01877 0.02015 0.02062 Eigenvalues --- 0.02092 0.02112 0.02127 0.02130 0.02166 Eigenvalues --- 0.02168 0.02183 0.02197 0.02203 0.02239 Eigenvalues --- 0.02281 0.02361 0.02440 0.02453 0.02475 Eigenvalues --- 0.02580 0.04032 0.04648 0.05398 0.05516 Eigenvalues --- 0.05710 0.06566 0.06618 0.07336 0.07358 Eigenvalues --- 0.07852 0.08444 0.09180 0.11766 0.12795 Eigenvalues --- 0.15144 0.15597 0.15851 0.15908 0.15970 Eigenvalues --- 0.15998 0.16003 0.16007 0.16026 0.16084 Eigenvalues --- 0.16135 0.16575 0.18798 0.21270 0.22013 Eigenvalues --- 0.22916 0.23061 0.23416 0.23701 0.23922 Eigenvalues --- 0.24082 0.24530 0.24750 0.24869 0.24969 Eigenvalues --- 0.25081 0.25580 0.25887 0.25987 0.26357 Eigenvalues --- 0.27082 0.29608 0.32530 0.33992 0.34394 Eigenvalues --- 0.34532 0.34911 0.35012 0.35276 0.35296 Eigenvalues --- 0.35314 0.35388 0.35420 0.35587 0.35770 Eigenvalues --- 0.35898 0.36131 0.36412 0.37213 0.40250 Eigenvalues --- 0.41005 0.41327 0.41521 0.41780 0.42356 Eigenvalues --- 0.43724 0.43820 0.44735 0.44814 0.45435 Eigenvalues --- 0.45881 0.46449 0.46597 0.46993 0.48432 Eigenvalues --- 0.48610 0.51438 0.52217 0.52524 0.53070 Eigenvalues --- 0.53629 0.54133 0.55215 0.56455 0.57382 Eigenvalues --- 0.60001 0.67251 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.17504107D-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= 3.28996350D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 -0.00000 0.00000 0.00000 0.00000 3.18223 R3 2.55203 0.00000 0.00000 0.00000 0.00000 2.55203 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 -0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 -0.00000 0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 -0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 0.00000 0.00000 -0.00000 -0.00000 2.52670 R15 2.19763 0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 -0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 -0.00000 0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 -0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62395 -0.00000 0.00000 0.00000 0.00000 2.62395 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R28 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R30 2.58848 0.00000 0.00000 0.00000 0.00000 2.58848 R31 2.60982 -0.00000 0.00000 -0.00000 -0.00000 2.60982 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 0.00000 0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 -0.00000 0.00000 0.00000 0.00000 2.11048 A7 2.24797 0.00000 0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 0.00000 0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21983 -0.00000 0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A15 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 0.00000 0.00000 0.00000 1.95601 A23 1.95951 -0.00000 0.00000 -0.00000 -0.00000 1.95951 A24 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 0.00000 0.00000 -0.00000 -0.00000 1.93891 A26 1.87548 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2.04748 A45 2.01459 0.00000 0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 -0.00000 0.00000 0.00000 0.00000 2.19501 A48 2.11841 -0.00000 0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 -0.00000 0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99812 -0.00000 0.00000 0.00000 0.00000 1.99812 A53 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A54 2.18575 -0.00000 0.00000 -0.00000 -0.00000 2.18575 A55 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A57 2.08309 -0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A60 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A61 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 -0.00000 0.00000 0.00000 0.00000 2.10129 A63 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A64 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A65 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A66 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A67 2.08675 0.00000 0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A70 2.10483 -0.00000 0.00000 -0.00000 -0.00000 2.10483 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A73 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 A74 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D2 3.07565 -0.00000 0.00000 -0.00000 -0.00000 3.07564 D3 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D4 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D5 -2.88256 0.00000 0.00000 -0.00000 -0.00000 -2.88256 D6 -0.81797 0.00000 0.00000 -0.00000 -0.00000 -0.81797 D7 1.29485 -0.00000 0.00000 -0.00000 -0.00000 1.29485 D8 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D9 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D10 -0.01074 0.00000 0.00000 -0.00000 -0.00000 -0.01074 D11 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 0.00000 0.00000 0.00000 0.00000 -0.01169 D13 -3.03066 0.00000 0.00000 0.00000 0.00000 -3.03066 D14 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D16 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D17 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D18 3.02142 -0.00000 0.00000 -0.00000 -0.00000 3.02142 D19 -0.11987 0.00000 0.00000 -0.00000 -0.00000 -0.11988 D20 1.75473 -0.00000 0.00000 0.00000 0.00000 1.75473 D21 -0.35516 -0.00000 0.00000 0.00000 0.00000 -0.35516 D22 -2.44390 0.00000 0.00000 0.00000 0.00000 -2.44390 D23 -1.23868 -0.00000 0.00000 0.00000 0.00000 -1.23868 D24 2.93462 -0.00000 0.00000 0.00000 0.00000 2.93462 D25 0.84587 0.00000 0.00000 0.00000 0.00000 0.84588 D26 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D27 -3.07385 -0.00000 0.00000 0.00000 0.00000 -3.07385 D28 -0.01190 0.00000 0.00000 -0.00000 -0.00000 -0.01190 D29 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D30 1.20709 0.00000 0.00000 0.00000 0.00000 1.20709 D31 -0.89098 0.00000 0.00000 0.00000 0.00000 -0.89098 D32 -2.95672 0.00000 0.00000 0.00000 0.00000 -2.95672 D33 -2.99500 0.00000 0.00000 0.00000 0.00000 -2.99500 D34 1.19012 -0.00000 0.00000 0.00000 0.00000 1.19012 D35 -0.87562 0.00000 0.00000 0.00000 0.00000 -0.87562 D36 -0.89369 0.00000 0.00000 0.00000 0.00000 -0.89368 D37 -2.99176 0.00000 0.00000 0.00000 0.00000 -2.99175 D38 1.22569 0.00000 0.00000 0.00000 0.00000 1.22569 D39 -0.08497 0.00000 0.00000 -0.00000 -0.00000 -0.08497 D40 -3.12093 -0.00000 0.00000 -0.00000 -0.00000 -3.12093 D41 1.93261 0.00000 0.00000 -0.00000 -0.00000 1.93261 D42 -1.10336 0.00000 0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 0.00000 0.00000 -0.00000 -0.00000 -2.24560 D44 1.00162 0.00000 0.00000 -0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 0.00000 0.00000 0.14456 D46 -3.00573 0.00000 0.00000 0.00000 0.00000 -3.00573 D47 -1.89589 -0.00000 0.00000 0.00000 0.00000 -1.89589 D48 1.23700 0.00000 0.00000 0.00000 0.00000 1.23700 D49 2.30306 0.00000 0.00000 0.00000 0.00000 2.30306 D50 -0.84723 0.00000 0.00000 0.00000 0.00000 -0.84723 D51 -3.06587 -0.00000 0.00000 -0.00000 -0.00000 -3.06587 D52 0.01332 0.00000 0.00000 -0.00000 -0.00000 0.01332 D53 -0.02616 -0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 0.00000 0.00000 0.00000 0.00000 0.01775 D56 3.10878 0.00000 0.00000 0.00000 0.00000 3.10878 D57 -3.01934 0.00000 0.00000 0.00000 0.00000 -3.01934 D58 0.07169 0.00000 0.00000 0.00000 0.00000 0.07169 D59 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 0.00000 0.00000 0.00000 0.00000 -0.04828 D61 0.05496 -0.00000 0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 0.00000 0.00000 0.00000 0.07897 D65 0.08004 -0.00000 0.00000 -0.00000 -0.00000 0.08004 D66 -3.01905 -0.00000 0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 0.00000 0.00000 -0.03511 D68 3.06190 -0.00000 0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 0.00000 0.00000 0.00000 0.06241 D72 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 0.00000 0.00000 -3.07062 D74 0.00853 0.00000 0.00000 -0.00000 -0.00000 0.00853 D75 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 -0.00000 0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12233 D78 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01309 0.00000 0.00000 0.00003 0.00003 -3.01306 D80 0.12587 0.00000 0.00000 0.00003 0.00003 0.12591 D81 0.14128 0.00000 0.00000 0.00004 0.00004 0.14132 D82 -3.00294 0.00000 0.00000 0.00004 0.00004 -3.00290 D83 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D84 0.01133 0.00000 0.00000 0.00000 0.00000 0.01133 D85 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D86 -3.12763 -0.00000 0.00000 0.00000 0.00000 -3.12762 D87 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 -0.00000 0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D94 -0.00809 0.00000 0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.022390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180952 5.337365 7.760747 2 9 0 -0.066040 7.398058 1.235340 3 9 0 2.942154 10.139559 4.857017 4 8 0 2.666525 5.910045 5.075315 5 1 0 1.718427 5.731046 5.009364 6 7 0 4.865231 6.191034 1.580665 7 7 0 4.824049 8.209587 2.602580 8 7 0 4.673333 7.214958 3.505134 9 7 0 1.850565 7.717912 8.777710 10 7 0 -0.032898 9.146869 15.999022 11 6 0 4.938488 7.543794 1.468216 12 6 0 4.689352 6.023478 2.878712 13 6 0 4.376277 7.505353 4.882713 14 6 0 2.866132 7.303581 5.167759 15 6 0 2.033763 8.086843 4.105547 16 6 0 1.298554 7.379811 3.150887 17 6 0 0.637130 8.089844 2.157711 18 6 0 0.641462 9.487232 2.122823 19 6 0 1.402883 10.180591 3.049376 20 6 0 2.095909 9.476671 3.998305 21 6 0 2.500625 7.834314 6.496180 22 6 0 2.165103 7.109388 7.622776 23 6 0 1.772500 5.494022 9.386894 24 6 0 1.638496 6.841584 9.765051 25 6 0 1.282363 7.313068 11.110214 26 6 0 1.203125 6.432972 12.198683 27 6 0 0.863944 6.900472 13.459467 28 6 0 0.600377 8.264753 13.644641 29 6 0 0.679468 9.154789 12.563415 30 6 0 1.018981 8.676799 11.307924 31 6 0 0.251182 8.751053 14.943066 32 1 0 5.088391 8.053111 0.525970 33 1 0 4.570748 5.088804 3.405860 34 1 0 1.273467 6.296808 3.125759 35 1 0 0.008773 9.985286 1.387177 36 1 0 2.498178 8.912171 6.618065 37 1 0 1.633456 4.615554 10.003608 38 1 0 1.414581 5.376078 12.075316 39 1 0 0.805172 6.217815 14.300524 40 1 0 0.474086 10.209537 12.713633 41 1 0 1.082755 9.354775 10.463742 42 1 0 4.666261 8.535870 5.074828 43 1 0 4.940719 6.833348 5.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202525 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942318 4.244104 0.000000 5 H 2.817628 4.495165 4.577741 0.967099 0.000000 6 N 6.791725 5.088575 5.479376 4.138338 4.676531 7 N 6.468563 5.142071 3.514087 4.007146 4.645499 8 N 5.277078 5.258055 3.657576 2.862785 3.632653 9 N 2.609669 7.788647 4.735797 4.200227 4.262104 10 N 9.342517 14.866935 11.575001 11.708600 11.640772 11 C 7.215835 5.012063 4.712464 4.565316 5.118064 12 C 5.531464 5.215736 4.889634 2.988271 3.667641 13 C 4.219325 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576220 3.622387 2.367177 2.465621 2.542853 16 C 5.118694 2.351972 3.637103 2.781183 2.519654 17 C 6.430672 1.350475 4.098869 4.169218 3.855523 18 C 7.167818 2.377569 3.632428 5.061063 4.858077 19 C 6.801416 3.631935 2.374575 4.892728 4.872328 20 C 5.594378 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869798 2.862858 2.397747 2.691875 22 C 1.777457 6.772051 4.175545 2.859966 2.988189 23 C 1.683961 8.570497 6.593094 4.422903 4.384275 24 C 2.564014 8.716139 6.055160 4.890627 4.884285 25 C 3.991214 9.966873 7.060201 6.348574 6.317699 26 C 4.674588 11.078676 8.406133 7.290910 7.241861 27 C 6.054190 12.269545 9.424053 8.632743 8.573327 28 C 6.759292 12.457368 9.285535 9.123978 9.068501 29 C 6.316074 11.487696 8.091853 8.399309 8.358537 30 C 5.008439 10.211239 6.888574 7.015322 6.988458 31 C 8.183091 13.777988 10.530795 10.548825 10.485785 32 H 8.256541 5.244088 5.264747 5.581640 6.070376 33 H 4.973726 5.616371 5.501664 2.662251 3.334582 34 H 4.819458 2.565290 4.533046 2.427131 2.016443 35 H 8.181927 2.592760 4.546242 6.105211 5.843091 36 H 3.766376 6.151543 2.192006 3.379523 3.649039 37 H 2.418923 9.354846 7.662553 5.199136 5.118009 38 H 4.382275 11.125904 8.782260 7.131095 7.081385 39 H 6.740670 13.147281 10.446367 9.416148 9.348616 40 H 7.154197 11.829935 8.235452 9.035282 8.997835 41 H 4.965058 9.503256 5.958911 6.588599 6.579189 42 H 4.860181 6.199271 2.364700 3.300591 4.069527 43 H 3.849152 6.622587 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950913 6.871359 6.001752 0.000000 10 N 15.511856 14.280515 13.489927 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441142 12 C 1.320581 2.207592 1.346211 6.762248 14.289778 13 C 3.587483 2.428056 1.438852 4.647085 12.070946 14 C 4.254575 3.351780 2.457264 3.772902 11.363025 15 C 4.241029 3.171698 2.843942 4.690286 12.118148 16 C 4.074307 3.663097 3.397322 5.663935 13.037248 17 C 4.670685 4.212189 4.344181 6.740559 13.897775 18 C 5.385080 4.399611 4.830113 6.991419 13.896745 19 C 5.482840 3.973520 4.438303 6.251321 13.069942 20 C 4.930471 3.316067 3.464344 5.098640 12.192530 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681406 5.786433 4.822586 1.342798 8.896293 23 C 8.425439 7.919164 6.780232 2.307139 7.766789 24 C 8.821520 7.957397 6.966793 1.337074 6.853488 25 C 10.242471 9.258894 8.327397 2.434611 5.384532 26 C 11.234406 10.409258 9.393170 3.711241 4.830690 27 C 12.554662 11.630486 10.662977 4.853914 3.507131 28 C 12.962593 11.822418 10.977278 5.054604 2.592736 29 C 12.121273 10.830013 10.087930 4.215168 3.508693 30 C 10.751383 9.512089 8.739267 2.830720 4.830510 31 C 14.366520 13.171632 12.358854 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335215 33 H 2.152434 3.232446 2.130941 6.570264 14.008896 34 H 3.911429 4.066825 3.542035 5.856375 13.249541 35 H 6.165953 5.274201 5.823966 7.946896 14.635939 36 H 6.195396 4.693338 4.159588 2.551415 9.719248 37 H 9.158192 8.824521 7.630722 3.342841 7.697697 38 H 11.077403 10.458775 9.351415 4.067982 5.631122 39 H 13.352138 12.528384 11.510751 5.817612 3.488068 40 H 12.624322 11.187286 10.554507 4.857405 3.489997 41 H 10.159992 8.781037 8.117468 2.472156 5.650419 42 H 4.212722 2.498674 2.051536 4.723191 11.907705 43 H 4.005158 3.239837 2.080967 4.567050 11.816150 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194140 1.550000 0.000000 15 C 3.960788 3.579770 2.535644 1.560331 0.000000 16 C 4.013401 3.662135 3.533747 2.555560 1.397069 17 C 4.390359 4.605455 4.663528 3.827147 2.396802 18 C 4.761291 5.380927 5.049127 4.357651 2.798354 19 C 4.685431 5.302037 4.399898 3.860807 2.428433 20 C 4.268211 4.461388 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543166 2.560520 3.652886 23 C 8.771003 7.151558 5.577880 4.719283 5.889279 24 C 8.956591 7.576192 5.636777 4.780756 5.808347 25 C 10.314485 9.001569 6.956367 6.149893 7.087221 26 C 11.416207 9.959083 8.046261 7.277187 8.302055 27 C 12.680925 11.285178 9.287791 8.539536 9.501146 28 C 12.946208 11.732360 9.571076 8.826949 9.647827 29 C 11.993247 10.939732 8.682178 7.931216 8.631926 30 C 10.652045 9.568874 7.343504 6.557386 7.297401 31 C 14.317817 13.140991 10.944353 10.222023 11.003208 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303822 3.989247 34 H 4.211271 3.435697 3.764957 2.778478 2.177673 35 H 5.501776 6.310976 6.119145 5.445075 3.885126 36 H 5.860760 5.208508 2.918534 2.196893 2.685069 37 H 9.609929 7.879397 6.488264 5.668370 6.855452 38 H 11.385407 9.783700 8.064676 7.316872 8.440904 39 H 13.546609 12.065753 10.154097 9.425170 10.437445 40 H 12.389369 11.489875 9.157675 8.432477 9.002087 41 H 9.953181 9.035362 6.739105 5.952752 6.552764 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728659 5.031389 4.311671 3.016705 22 C 4.563095 5.758727 6.182646 5.561408 4.329620 23 C 6.532121 7.764563 8.366104 7.890797 6.708426 24 C 6.644728 7.773835 8.148447 7.503651 6.356750 25 C 7.959624 9.009274 9.268816 8.556537 7.478120 26 C 9.097705 10.192483 10.543573 9.889104 8.792461 27 C 10.328866 11.366430 11.630147 10.927929 9.882718 28 C 10.554120 11.488320 11.586563 10.796948 9.836521 29 C 9.598411 10.460142 10.445952 9.596486 8.687405 30 C 8.264236 9.176967 9.228510 8.403117 7.431695 31 C 11.917750 12.808257 12.847292 12.034527 11.122829 32 H 4.659011 4.741060 4.937795 4.947395 4.799853 33 H 4.002621 5.102693 6.035863 6.007391 5.072396 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902497 4.897478 3.942601 2.709912 37 H 7.396828 8.638371 9.317944 8.909778 7.740025 38 H 9.147341 10.311540 10.795899 10.225023 9.083897 39 H 11.220876 12.287417 12.610007 11.943583 10.882180 40 H 10.006659 10.767877 10.616732 9.708830 8.895186 41 H 7.577922 8.413607 8.353635 7.467080 6.545472 42 H 4.047157 4.994238 5.081184 4.178182 2.941211 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222245 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013802 4.724602 3.018605 2.505809 1.402003 27 C 7.213747 5.983612 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213371 4.260788 2.791797 29 C 6.470827 5.549836 4.968523 3.755195 2.422232 30 C 5.104697 4.165415 3.793181 2.476342 1.402934 31 C 8.789214 7.742402 6.617682 5.690566 4.221597 32 H 6.510592 7.733103 9.801022 9.936307 11.272077 33 H 4.623128 5.258542 6.615675 7.218701 8.667058 34 H 3.902509 4.656014 6.332086 6.671598 8.048875 35 H 6.077657 7.197448 9.342251 9.095473 10.163672 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936737 38 H 6.192672 4.836606 2.714707 2.745027 2.168141 39 H 8.148338 6.872890 5.059976 4.653389 3.406665 40 H 6.957389 6.195747 5.915164 4.625267 3.407902 41 H 4.479253 3.779461 4.067034 2.667048 2.150892 42 H 2.683729 3.844826 6.018355 5.834052 7.026514 43 H 2.807704 3.485156 5.165451 5.367754 6.687010 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408560 13.654664 13.866744 12.866715 11.541213 33 H 9.511120 10.867269 11.431672 10.748725 9.377172 34 H 9.074219 10.359422 10.722534 9.878777 8.525077 35 H 11.442643 12.489499 12.391757 11.227103 10.057528 36 H 6.242346 7.315902 7.307090 6.222037 4.923230 37 H 2.882108 4.213782 5.257473 5.297863 4.309586 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878898 3.396904 2.147384 1.084601 42 H 8.195413 9.350631 9.489289 8.506262 7.223156 43 H 7.652304 8.913435 9.310315 8.542271 7.219769 31 32 33 34 35 31 C 0.000000 32 H 15.222955 0.000000 33 H 12.852152 4.165194 0.000000 34 H 12.112684 4.939347 3.522754 0.000000 35 H 13.614118 5.502499 6.990153 4.269308 0.000000 36 H 8.624418 6.675388 5.406657 4.531693 5.891596 37 H 6.588723 10.657345 7.237536 7.089501 10.281853 38 H 4.579076 12.411720 9.230568 8.997902 11.724224 39 H 2.671528 14.541409 11.582224 11.184851 13.475259 40 H 2.673431 13.209130 11.385920 10.386327 11.338228 41 H 4.595686 10.793459 8.954233 7.951951 9.161605 42 H 10.813017 4.593839 3.831037 4.508140 6.114881 43 H 10.687084 5.155831 2.775995 4.419579 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592399 2.217719 0.000000 39 H 8.315407 4.660126 2.455900 0.000000 40 H 6.552561 6.323055 4.965311 4.308327 0.000000 41 H 4.121717 4.793246 4.305498 4.963714 2.482560 42 H 2.687707 6.989968 8.340536 10.266199 8.872814 43 H 3.385899 5.986701 7.573359 9.713213 9.105339 41 42 43 41 H 0.000000 42 H 6.523229 0.000000 43 H 6.749157 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400439 0.0577834 0.0549563 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652937531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205279971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000030 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3272 1777. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000399 -0.000000128 -0.000000312 2 9 -0.000000095 0.000001165 -0.000000006 3 9 0.000000431 0.000000154 0.000000358 4 8 -0.000000341 0.000000142 -0.000000247 5 1 -0.000000327 0.000000335 -0.000000242 6 7 -0.000000312 0.000000219 -0.000000185 7 7 0.000000044 0.000000110 0.000000071 8 7 -0.000000112 0.000000012 -0.000000081 9 7 0.000000041 -0.000000196 0.000000021 10 7 0.000000363 -0.000000823 0.000000250 11 6 -0.000000043 0.000000235 -0.000000033 12 6 -0.000000321 0.000000083 -0.000000255 13 6 -0.000000016 -0.000000116 -0.000000061 14 6 -0.000000031 0.000000110 -0.000000035 15 6 0.000000043 0.000000445 0.000000059 16 6 -0.000000076 0.000000663 -0.000000005 17 6 0.000000044 0.000000866 0.000000082 18 6 0.000000271 0.000000948 0.000000271 19 6 0.000000451 0.000000682 0.000000382 20 6 0.000000311 0.000000348 0.000000213 21 6 0.000000028 0.000000024 0.000000032 22 6 -0.000000086 -0.000000100 -0.000000063 23 6 -0.000000351 -0.000000258 -0.000000262 24 6 -0.000000104 -0.000000298 -0.000000097 25 6 -0.000000011 -0.000000423 -0.000000033 26 6 -0.000000148 -0.000000545 -0.000000135 27 6 -0.000000063 -0.000000658 -0.000000086 28 6 0.000000172 -0.000000601 0.000000146 29 6 0.000000347 -0.000000500 0.000000220 30 6 0.000000236 -0.000000361 0.000000169 31 6 0.000000318 -0.000000756 0.000000135 32 1 0.000000019 0.000000338 0.000000037 33 1 -0.000000486 0.000000044 -0.000000365 34 1 -0.000000266 0.000000670 -0.000000162 35 1 0.000000382 0.000001126 0.000000341 36 1 0.000000236 -0.000000030 0.000000172 37 1 -0.000000496 -0.000000310 -0.000000404 38 1 -0.000000356 -0.000000565 -0.000000290 39 1 -0.000000173 -0.000000756 -0.000000178 40 1 0.000000529 -0.000000479 0.000000364 41 1 0.000000357 -0.000000289 0.000000245 42 1 0.000000149 -0.000000215 0.000000098 43 1 -0.000000160 -0.000000313 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000009 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 56 DE= 9.09D-13 DEPred=-1.02D-12 R=-8.90D-01 Trust test=-8.90D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00278 0.00548 0.00678 0.01117 Eigenvalues --- 0.01287 0.01450 0.01567 0.01581 0.01797 Eigenvalues --- 0.01830 0.01852 0.01875 0.02016 0.02062 Eigenvalues --- 0.02095 0.02112 0.02128 0.02131 0.02166 Eigenvalues --- 0.02169 0.02183 0.02197 0.02203 0.02247 Eigenvalues --- 0.02282 0.02361 0.02441 0.02453 0.02475 Eigenvalues --- 0.02581 0.04025 0.04644 0.05398 0.05521 Eigenvalues --- 0.05709 0.06579 0.06610 0.07346 0.07354 Eigenvalues --- 0.07850 0.08444 0.09181 0.11758 0.12806 Eigenvalues --- 0.15167 0.15603 0.15851 0.15904 0.15971 Eigenvalues --- 0.15998 0.16003 0.16007 0.16025 0.16086 Eigenvalues --- 0.16134 0.16588 0.18854 0.21262 0.22014 Eigenvalues --- 0.22923 0.23068 0.23421 0.23705 0.23914 Eigenvalues --- 0.24081 0.24531 0.24751 0.24867 0.24971 Eigenvalues --- 0.25085 0.25588 0.25888 0.25995 0.26359 Eigenvalues --- 0.27080 0.29612 0.32533 0.33993 0.34392 Eigenvalues --- 0.34545 0.34911 0.35017 0.35277 0.35296 Eigenvalues --- 0.35313 0.35388 0.35424 0.35588 0.35768 Eigenvalues --- 0.35899 0.36125 0.36424 0.37174 0.40246 Eigenvalues --- 0.40991 0.41366 0.41506 0.41766 0.42355 Eigenvalues --- 0.43684 0.43819 0.44734 0.44813 0.45436 Eigenvalues --- 0.45888 0.46438 0.46597 0.46993 0.48422 Eigenvalues --- 0.48616 0.51439 0.52225 0.52518 0.53069 Eigenvalues --- 0.53643 0.54131 0.55181 0.56454 0.57405 Eigenvalues --- 0.60010 0.67321 1.26211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.24582726D-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= 3.36277675D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 -0.00000 0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92908 -0.00000 0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R23 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R28 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 0.00000 0.00000 0.00000 2.60982 R32 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 -0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 0.00000 0.00000 0.00000 0.00000 2.77641 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 0.00000 -0.00000 -0.00000 2.05012 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 -0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 0.00000 0.00000 0.00000 0.00000 1.95547 A9 2.01094 0.00000 0.00000 0.00000 0.00000 2.01094 A10 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A16 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A17 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A20 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 -0.00000 0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 -0.00000 0.00000 -0.00000 -0.00000 1.95601 A23 1.95951 0.00000 0.00000 0.00000 0.00000 1.95951 A24 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A25 1.93891 0.00000 0.00000 0.00000 0.00000 1.93891 A26 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A29 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A30 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A31 2.13393 -0.00000 0.00000 0.00000 0.00000 2.13393 A32 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A33 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A35 2.12653 -0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A37 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 A38 2.14293 0.00000 0.00000 0.00000 0.00000 2.14293 A39 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A40 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 A41 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A42 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A43 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22108 A44 2.04748 0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01459 0.00000 0.00000 0.00000 0.00000 2.01459 A46 1.96830 -0.00000 0.00000 -0.00000 -0.00000 1.96830 A47 2.19501 0.00000 0.00000 -0.00000 -0.00000 2.19501 A48 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 A49 1.95196 0.00000 0.00000 0.00000 0.00000 1.95196 A50 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A51 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99812 -0.00000 0.00000 -0.00000 -0.00000 1.99812 A53 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A54 2.18575 0.00000 0.00000 0.00000 0.00000 2.18575 A55 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A56 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A57 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A58 2.10369 -0.00000 0.00000 0.00000 0.00000 2.10369 A59 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A60 2.07085 -0.00000 0.00000 -0.00000 -0.00000 2.07085 A61 2.08768 0.00000 0.00000 0.00000 0.00000 2.08768 A62 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A66 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A67 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A68 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A70 2.10483 0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D2 3.07564 0.00000 0.00000 0.00000 0.00000 3.07565 D3 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D4 3.13050 0.00000 0.00000 0.00001 0.00001 3.13051 D5 -2.88256 0.00000 0.00000 0.00000 0.00000 -2.88256 D6 -0.81797 -0.00000 0.00000 0.00000 0.00000 -0.81797 D7 1.29485 -0.00000 0.00000 0.00000 0.00000 1.29486 D8 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D9 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D10 -0.01074 -0.00000 0.00000 0.00000 0.00000 -0.01074 D11 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D12 -0.01169 -0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03066 -0.00000 0.00000 -0.00000 -0.00000 -3.03066 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12732 D16 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D17 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D18 3.02142 0.00000 0.00000 0.00000 0.00000 3.02142 D19 -0.11988 0.00000 0.00000 0.00000 0.00000 -0.11987 D20 1.75473 0.00000 0.00000 -0.00000 -0.00000 1.75473 D21 -0.35516 0.00000 0.00000 -0.00000 -0.00000 -0.35516 D22 -2.44390 -0.00000 0.00000 -0.00000 -0.00000 -2.44390 D23 -1.23868 0.00000 0.00000 -0.00000 -0.00000 -1.23868 D24 2.93462 -0.00000 0.00000 -0.00000 -0.00000 2.93462 D25 0.84588 -0.00000 0.00000 -0.00000 -0.00000 0.84587 D26 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D27 -3.07385 -0.00000 0.00000 -0.00000 -0.00000 -3.07385 D28 -0.01190 -0.00000 0.00000 0.00000 0.00000 -0.01190 D29 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D30 1.20709 -0.00000 0.00000 -0.00000 -0.00000 1.20709 D31 -0.89098 0.00000 0.00000 -0.00000 -0.00000 -0.89098 D32 -2.95672 0.00000 0.00000 -0.00000 -0.00000 -2.95672 D33 -2.99500 -0.00000 0.00000 -0.00000 -0.00000 -2.99500 D34 1.19012 0.00000 0.00000 -0.00000 -0.00000 1.19012 D35 -0.87562 0.00000 0.00000 -0.00000 -0.00000 -0.87562 D36 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89369 D37 -2.99175 0.00000 0.00000 -0.00000 -0.00000 -2.99176 D38 1.22569 -0.00000 0.00000 -0.00000 -0.00000 1.22569 D39 -0.08497 0.00000 0.00000 0.00000 0.00000 -0.08497 D40 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D41 1.93261 -0.00000 0.00000 0.00000 0.00000 1.93261 D42 -1.10336 -0.00000 0.00000 0.00000 0.00000 -1.10336 D43 -2.24560 0.00000 0.00000 0.00000 0.00000 -2.24560 D44 1.00162 0.00000 0.00000 0.00000 0.00000 1.00162 D45 0.14456 -0.00000 0.00000 -0.00000 -0.00000 0.14456 D46 -3.00573 -0.00000 0.00000 -0.00000 -0.00000 -3.00573 D47 -1.89589 -0.00000 0.00000 -0.00000 -0.00000 -1.89590 D48 1.23700 -0.00000 0.00000 -0.00000 -0.00000 1.23700 D49 2.30306 -0.00000 0.00000 -0.00000 -0.00000 2.30306 D50 -0.84723 -0.00000 0.00000 -0.00000 -0.00000 -0.84723 D51 -3.06587 0.00000 0.00000 0.00000 0.00000 -3.06587 D52 0.01332 -0.00000 0.00000 -0.00000 -0.00000 0.01332 D53 -0.02616 0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05303 -0.00000 0.00000 -0.00000 -0.00000 3.05303 D55 0.01775 -0.00000 0.00000 -0.00000 -0.00000 0.01775 D56 3.10878 -0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 -0.00000 0.00000 -0.00000 -0.00000 -3.01934 D58 0.07169 0.00000 0.00000 -0.00000 -0.00000 0.07169 D59 3.13627 -0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 -0.00000 0.00000 0.00000 0.00000 -0.04828 D61 0.05496 0.00000 0.00000 0.00000 0.00000 0.05496 D62 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 -0.00000 0.00000 -0.00000 -0.00000 0.07897 D65 0.08004 0.00000 0.00000 -0.00000 -0.00000 0.08004 D66 -3.01905 -0.00000 0.00000 -0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 -0.00000 -0.00000 -0.03511 D68 3.06190 0.00000 0.00000 0.00000 0.00000 3.06190 D69 3.04943 0.00000 0.00000 0.00000 0.00000 3.04943 D70 -0.04044 -0.00000 0.00000 0.00000 0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 0.00000 0.00000 0.06241 D72 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D73 -3.07062 -0.00000 0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00559 D76 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D77 -3.12233 -0.00000 0.00000 -0.00001 -0.00001 -3.12234 D78 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D79 -3.01306 -0.00000 0.00000 -0.00006 -0.00006 -3.01312 D80 0.12591 -0.00000 0.00000 -0.00006 -0.00006 0.12584 D81 0.14132 -0.00000 0.00000 -0.00007 -0.00007 0.14125 D82 -3.00290 -0.00000 0.00000 -0.00007 -0.00007 -3.00297 D83 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 0.00000 -0.00001 -0.00001 0.01133 D85 0.00356 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D86 -3.12762 -0.00000 0.00000 -0.00001 -0.00001 -3.12763 D87 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 D88 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D89 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D93 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12998 D94 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 0.00000 0.00000 0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 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 0.000040 0.000004 NO Predicted change in Energy=-3.003050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180969 5.337366 7.760749 2 9 0 -0.066046 7.398025 1.235347 3 9 0 2.942131 10.139563 4.857012 4 8 0 2.666544 5.910046 5.075317 5 1 0 1.718448 5.731037 5.009366 6 7 0 4.865244 6.191048 1.580666 7 7 0 4.824039 8.209603 2.602575 8 7 0 4.673335 7.214975 3.505133 9 7 0 1.850563 7.717911 8.777709 10 7 0 -0.032893 9.146874 15.999022 11 6 0 4.938485 7.543809 1.468214 12 6 0 4.689368 6.023494 2.878714 13 6 0 4.376279 7.505371 4.882711 14 6 0 2.866137 7.303585 5.167760 15 6 0 2.033758 8.086836 4.105547 16 6 0 1.298553 7.379795 3.150891 17 6 0 0.637120 8.089820 2.157715 18 6 0 0.641440 9.487208 2.122823 19 6 0 1.402857 10.180576 3.049373 20 6 0 2.095891 9.476665 3.998303 21 6 0 2.500625 7.834316 6.496180 22 6 0 2.165108 7.109388 7.622777 23 6 0 1.772512 5.494021 9.386894 24 6 0 1.638497 6.841582 9.765051 25 6 0 1.282362 7.313066 11.110214 26 6 0 1.203055 6.432960 12.198670 27 6 0 0.863875 6.900462 13.459453 28 6 0 0.600378 8.264754 13.644640 29 6 0 0.679538 9.154800 12.563427 30 6 0 1.019049 8.676809 11.307937 31 6 0 0.251185 8.751056 14.943065 32 1 0 5.088382 8.053125 0.525966 33 1 0 4.570775 5.088820 3.405865 34 1 0 1.273476 6.296792 3.125766 35 1 0 0.008746 9.985254 1.387177 36 1 0 2.498170 8.912173 6.618064 37 1 0 1.633479 4.615552 10.003610 38 1 0 1.414451 5.376055 12.075293 39 1 0 0.805048 6.217796 14.300499 40 1 0 0.474211 10.209558 12.713656 41 1 0 1.082876 9.354792 10.463765 42 1 0 4.666253 8.535892 5.074823 43 1 0 4.940728 6.833373 5.533261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202518 0.000000 3 F 5.663228 5.448084 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817625 4.495162 4.577742 0.967099 0.000000 6 N 6.791725 5.088581 5.479378 4.138337 4.676529 7 N 6.468565 5.142072 3.514088 4.007144 4.645496 8 N 5.277081 5.258057 3.657576 2.862784 3.632651 9 N 2.609669 7.788642 4.735798 4.200227 4.262104 10 N 9.342520 14.866931 11.574998 11.708601 11.640776 11 C 7.215836 5.012067 4.712466 4.565314 5.118061 12 C 5.531465 5.215740 4.889635 2.988269 3.667639 13 C 4.219329 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853965 1.410791 1.953250 15 C 4.576217 3.622387 2.367177 2.465621 2.542853 16 C 5.118688 2.351972 3.637103 2.781183 2.519651 17 C 6.430666 1.350475 4.098869 4.169218 3.855521 18 C 7.167814 2.377569 3.632428 5.061063 4.858076 19 C 6.801413 3.631935 2.374575 4.892728 4.872327 20 C 5.594376 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869796 2.862859 2.397748 2.691877 22 C 1.777457 6.772046 4.175545 2.859967 2.988189 23 C 1.683961 8.570487 6.593095 4.422903 4.384274 24 C 2.564014 8.716131 6.055161 4.890628 4.884285 25 C 3.991215 9.966866 7.060201 6.348575 6.317700 26 C 4.674589 11.078646 8.406142 7.290911 7.241852 27 C 6.054191 12.269518 9.424060 8.632744 8.573320 28 C 6.759294 12.457363 9.285533 9.123979 9.068504 29 C 6.316076 11.487713 8.091843 8.399310 8.358549 30 C 5.008441 10.211257 6.888564 7.015323 6.988471 31 C 8.183093 13.777984 10.530793 10.548826 10.485788 32 H 8.256542 5.244092 5.264749 5.581638 6.070373 33 H 4.973727 5.616376 5.501665 2.662250 3.334580 34 H 4.819451 2.565290 4.533047 2.427131 2.016440 35 H 8.181922 2.592759 4.546242 6.105210 5.843090 36 H 3.766377 6.151543 2.192006 3.379524 3.649041 37 H 2.418922 9.354836 7.662554 5.199135 5.118007 38 H 4.382275 11.125855 8.782277 7.131097 7.081367 39 H 6.740671 13.147240 10.446378 9.416148 9.348603 40 H 7.154199 11.829969 8.235434 9.035283 8.997853 41 H 4.965060 9.503297 5.958890 6.588600 6.579212 42 H 4.860186 6.199272 2.364699 3.300591 4.069527 43 H 3.849158 6.622588 3.922065 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871361 6.001754 0.000000 10 N 15.511855 14.280513 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080258 7.936895 15.441140 12 C 1.320581 2.207592 1.346211 6.762249 14.289777 13 C 3.587483 2.428055 1.438852 4.647088 12.070944 14 C 4.254575 3.351779 2.457264 3.772902 11.363024 15 C 4.241032 3.171698 2.843943 4.690284 12.118146 16 C 4.074311 3.663098 3.397324 5.663931 13.037246 17 C 4.670690 4.212190 4.344182 6.740555 13.897771 18 C 5.385083 4.399611 4.830114 6.991416 13.896742 19 C 5.482842 3.973519 4.438303 6.251320 13.069940 20 C 4.930473 3.316067 3.464344 5.098640 12.192528 21 C 5.696844 4.549643 3.748415 2.375185 9.921972 22 C 6.681406 5.786434 4.822587 1.342798 8.896293 23 C 8.425440 7.919166 6.780234 2.307138 7.766792 24 C 8.821522 7.957400 6.966796 1.337074 6.853489 25 C 10.242473 9.258897 8.327399 2.434611 5.384532 26 C 11.234418 10.409276 9.393188 3.711245 4.830690 27 C 12.554672 11.630501 10.662992 4.853916 3.507131 28 C 12.962593 11.822418 10.977278 5.054604 2.592736 29 C 12.121263 10.829998 10.087916 4.215165 3.508693 30 C 10.751373 9.512074 8.739251 2.830716 4.830510 31 C 14.366520 13.171631 12.358853 6.452675 1.162935 32 H 2.151630 2.099207 3.122530 8.870575 16.335213 33 H 2.152434 3.232446 2.130941 6.570265 14.008896 34 H 3.911434 4.066826 3.542037 5.856370 13.249539 35 H 6.165956 5.274200 5.823966 7.946893 14.635936 36 H 6.195396 4.693338 4.159587 2.551416 9.719246 37 H 9.158192 8.824522 7.630723 3.342841 7.697703 38 H 11.077427 10.458809 9.351450 4.067990 5.631121 39 H 13.352155 12.528408 11.510775 5.817616 3.488068 40 H 12.624304 11.187260 10.554481 4.857399 3.489997 41 H 10.159973 8.781007 8.117437 2.472147 5.650419 42 H 4.212722 2.498674 2.051536 4.723194 11.907703 43 H 4.005157 3.239837 2.080967 4.567053 11.816148 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960789 3.579772 2.535645 1.560331 0.000000 16 C 4.013404 3.662139 3.533747 2.555560 1.397069 17 C 4.390362 4.605459 4.663528 3.827147 2.396801 18 C 4.761293 5.380930 5.049127 4.357652 2.798354 19 C 4.685432 5.302039 4.399897 3.860808 2.428433 20 C 4.268212 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495910 1.476474 2.448848 22 C 6.764540 5.482444 3.543168 2.560520 3.652884 23 C 8.771005 7.151560 5.577885 4.719283 5.889276 24 C 8.956593 7.576194 5.636781 4.780756 5.808345 25 C 10.314487 9.001571 6.956370 6.149894 7.087218 26 C 11.416222 9.959098 8.046283 7.277192 8.302048 27 C 12.680937 11.285190 9.287809 8.539539 9.501140 28 C 12.946209 11.732360 9.571076 8.826948 9.647825 29 C 11.993236 10.939721 8.682161 7.931211 8.631929 30 C 10.652034 9.568862 7.343486 6.557381 7.297404 31 C 14.317816 13.140991 10.944352 10.222022 11.003206 32 H 1.081528 3.132736 4.448410 5.200618 4.705876 33 H 3.149075 1.079615 2.838771 3.303823 3.989250 34 H 4.211274 3.435702 3.764958 2.778478 2.177673 35 H 5.501778 6.310979 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918533 2.196893 2.685069 37 H 9.609929 7.879397 6.488267 5.668369 6.855449 38 H 11.385434 9.783728 8.064716 7.316883 8.440896 39 H 13.546629 12.065773 10.154125 9.425176 10.437436 40 H 12.389348 11.489855 9.157645 8.432469 9.002092 41 H 9.953157 9.035339 6.739068 5.952743 6.552772 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158383 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369764 0.000000 21 C 3.583647 4.728658 5.031388 4.311672 3.016705 22 C 4.563091 5.758723 6.182644 5.561407 4.329619 23 C 6.532114 7.764556 8.366098 7.890794 6.708424 24 C 6.644723 7.773829 8.148442 7.503649 6.356749 25 C 7.959619 9.009269 9.268812 8.556535 7.478119 26 C 9.097687 10.192460 10.543554 9.889094 8.792458 27 C 10.328850 11.366410 11.630129 10.927919 9.882715 28 C 10.554116 11.488316 11.586559 10.796946 9.836520 29 C 9.598420 10.460155 10.445964 9.596491 8.687406 30 C 8.264246 9.176981 9.228524 8.403125 7.431696 31 C 11.917747 12.808253 12.847289 12.034525 11.122826 32 H 4.659014 4.741063 4.937797 4.947396 4.799853 33 H 4.002626 5.102697 6.035866 6.007393 5.072398 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381244 36 H 3.975997 4.902498 4.897479 3.942603 2.709913 37 H 7.396821 8.638364 9.317938 8.909775 7.740023 38 H 9.147314 10.311504 10.795869 10.225009 9.083895 39 H 11.220853 12.287387 12.609981 11.943569 10.882176 40 H 10.006676 10.767902 10.616755 9.708841 8.895187 41 H 7.577946 8.413639 8.353665 7.467096 6.545476 42 H 4.047157 4.994238 5.081184 4.178180 2.941210 43 H 4.386309 5.611952 6.095720 5.467175 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523394 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553234 1.469215 0.000000 26 C 6.013807 4.724605 3.018604 2.505810 1.402003 27 C 7.213751 5.983614 4.403343 3.775197 2.421631 28 C 7.409231 6.328198 5.213374 4.260789 2.791797 29 C 6.470821 5.549834 4.968527 3.755195 2.422233 30 C 5.104691 4.165412 3.793185 2.476342 1.402934 31 C 8.789213 7.742402 6.617684 5.690567 4.221598 32 H 6.510592 7.733104 9.801023 9.936308 11.272079 33 H 4.623128 5.258543 6.615676 7.218703 8.667059 34 H 3.902507 4.656010 6.332078 6.671592 8.048869 35 H 6.077657 7.197445 9.342245 9.095468 10.163667 36 H 1.084729 2.090553 4.458336 3.863924 4.920848 37 H 4.838848 3.488583 1.082301 2.238782 2.936739 38 H 6.192683 4.836614 2.714703 2.745030 2.168142 39 H 8.148344 6.872894 5.059975 4.653390 3.406665 40 H 6.957380 6.195743 5.915168 4.625267 3.407902 41 H 4.479241 3.779455 4.067039 2.667047 2.150892 42 H 2.683730 3.844829 6.018361 5.834057 7.026518 43 H 2.807704 3.485159 5.165457 5.367760 6.687014 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794371 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408574 13.654676 13.866744 12.866704 11.541202 33 H 9.511134 10.867280 11.431672 10.748715 9.377161 34 H 9.074199 10.359405 10.722530 9.878787 8.525088 35 H 11.442620 12.489477 12.391754 11.227119 10.057545 36 H 6.242354 7.315908 7.307089 6.222028 4.923220 37 H 2.882104 4.213781 5.257478 5.297871 4.309594 38 H 1.084877 2.131395 3.386761 3.880372 3.411767 39 H 2.149974 1.084828 2.159184 3.414552 3.879171 40 H 3.880607 3.414406 2.159841 1.085008 2.149933 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195441 9.350654 9.489290 8.506241 7.223133 43 H 7.652334 8.913459 9.310316 8.542249 7.219744 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852152 4.165194 0.000000 34 H 12.112681 4.939349 3.522759 0.000000 35 H 13.614115 5.502501 6.990156 4.269307 0.000000 36 H 8.624415 6.675389 5.406657 4.531692 5.891597 37 H 6.588729 10.657344 7.237536 7.089493 10.281847 38 H 4.579076 12.411746 9.230594 8.997870 11.724187 39 H 2.671528 14.541428 11.582242 11.184825 13.475226 40 H 2.673431 13.209109 11.385902 10.386346 11.338258 41 H 4.595686 10.793437 8.954212 7.951976 9.161643 42 H 10.813016 4.593839 3.831037 4.508140 6.114880 43 H 10.687083 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592414 2.217704 0.000000 39 H 8.315415 4.660122 2.455899 0.000000 40 H 6.552546 6.323065 4.965310 4.308327 0.000000 41 H 4.121697 4.793256 4.305498 4.963714 2.482560 42 H 2.687706 6.989973 8.340586 10.266234 8.872775 43 H 3.385897 5.986706 7.573414 9.713251 9.105300 41 42 43 41 H 0.000000 42 H 6.523181 0.000000 43 H 6.749108 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400436 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652713634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205056335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000056 -0.000032 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3264 2763. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000379 -0.000000077 -0.000000300 2 9 -0.000000081 0.000001175 0.000000006 3 9 0.000000394 0.000000053 0.000000238 4 8 -0.000000276 0.000000169 -0.000000196 5 1 -0.000000397 0.000000342 -0.000000250 6 7 -0.000000281 0.000000252 -0.000000305 7 7 0.000000116 0.000000062 0.000000056 8 7 -0.000000092 -0.000000007 -0.000000105 9 7 0.000000063 -0.000000186 -0.000000032 10 7 0.000000392 -0.000000840 0.000000208 11 6 -0.000000106 0.000000256 -0.000000052 12 6 -0.000000322 0.000000124 -0.000000128 13 6 -0.000000079 -0.000000155 0.000000016 14 6 -0.000000155 0.000000171 -0.000000026 15 6 0.000000064 0.000000319 0.000000047 16 6 -0.000000043 0.000000697 -0.000000001 17 6 0.000000029 0.000001002 0.000000064 18 6 0.000000336 0.000000827 0.000000268 19 6 0.000000374 0.000000628 0.000000309 20 6 0.000000371 0.000000511 0.000000416 21 6 0.000000068 -0.000000081 -0.000000030 22 6 -0.000000080 -0.000000077 -0.000000059 23 6 -0.000000361 -0.000000291 -0.000000323 24 6 -0.000000123 -0.000000284 -0.000000016 25 6 0.000000002 -0.000000366 -0.000000040 26 6 -0.000000162 -0.000000559 -0.000000139 27 6 -0.000000051 -0.000000577 -0.000000065 28 6 0.000000215 -0.000000657 0.000000067 29 6 0.000000317 -0.000000522 0.000000278 30 6 0.000000241 -0.000000411 0.000000131 31 6 0.000000245 -0.000000727 0.000000202 32 1 0.000000021 0.000000328 0.000000016 33 1 -0.000000485 0.000000031 -0.000000361 34 1 -0.000000286 0.000000666 -0.000000183 35 1 0.000000357 0.000001146 0.000000351 36 1 0.000000235 -0.000000015 0.000000186 37 1 -0.000000514 -0.000000357 -0.000000361 38 1 -0.000000319 -0.000000564 -0.000000304 39 1 -0.000000161 -0.000000753 -0.000000167 40 1 0.000000529 -0.000000480 0.000000368 41 1 0.000000347 -0.000000280 0.000000242 42 1 0.000000162 -0.000000183 0.000000110 43 1 -0.000000126 -0.000000309 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000353 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 0.000000025 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 57 DE= -1.59D-11 DEPred=-3.00D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00286 0.00549 0.00683 0.01117 Eigenvalues --- 0.01289 0.01450 0.01568 0.01575 0.01796 Eigenvalues --- 0.01830 0.01843 0.01883 0.02016 0.02062 Eigenvalues --- 0.02090 0.02113 0.02128 0.02131 0.02166 Eigenvalues --- 0.02168 0.02183 0.02197 0.02203 0.02237 Eigenvalues --- 0.02281 0.02360 0.02441 0.02453 0.02476 Eigenvalues --- 0.02582 0.04032 0.04643 0.05399 0.05515 Eigenvalues --- 0.05712 0.06567 0.06626 0.07333 0.07364 Eigenvalues --- 0.07845 0.08444 0.09178 0.11759 0.12801 Eigenvalues --- 0.15162 0.15593 0.15853 0.15904 0.15971 Eigenvalues --- 0.15998 0.16003 0.16007 0.16025 0.16084 Eigenvalues --- 0.16135 0.16598 0.18805 0.21244 0.22013 Eigenvalues --- 0.22914 0.23064 0.23416 0.23704 0.23920 Eigenvalues --- 0.24083 0.24535 0.24753 0.24873 0.24971 Eigenvalues --- 0.25080 0.25598 0.25888 0.25990 0.26358 Eigenvalues --- 0.27066 0.29619 0.32523 0.33978 0.34392 Eigenvalues --- 0.34538 0.34912 0.35017 0.35279 0.35296 Eigenvalues --- 0.35313 0.35389 0.35425 0.35588 0.35774 Eigenvalues --- 0.35897 0.36129 0.36417 0.37237 0.40254 Eigenvalues --- 0.40981 0.41358 0.41513 0.41773 0.42355 Eigenvalues --- 0.43690 0.43814 0.44739 0.44797 0.45437 Eigenvalues --- 0.45888 0.46450 0.46597 0.46992 0.48430 Eigenvalues --- 0.48601 0.51436 0.52222 0.52525 0.53086 Eigenvalues --- 0.53642 0.54129 0.55179 0.56461 0.57400 Eigenvalues --- 0.60001 0.67293 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.24998331D-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: 0.26620 0.73380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 0.00000 0.00000 3.35891 R2 3.18223 0.00000 0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 -0.00000 0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 -0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 -0.00000 0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 -0.00000 0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 0.00000 0.00000 -0.00000 0.00000 2.71904 R13 2.53752 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0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 -0.00000 0.00000 -0.00000 1.91694 A6 2.11048 0.00000 0.00000 -0.00000 0.00000 2.11048 A7 2.24797 -0.00000 -0.00000 0.00000 -0.00000 2.24797 A8 1.95547 0.00000 -0.00000 0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 -0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 -0.00000 -0.00000 0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 0.00000 0.00000 -0.00000 0.00000 1.92482 A13 2.21983 -0.00000 -0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 -0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 -0.00000 0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 -0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 0.00000 0.00000 -0.00000 0.00000 1.89000 A20 1.91760 -0.00000 -0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 0.00000 -0.00000 0.00000 1.82800 A22 1.95601 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.07169 D59 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 0.00000 -0.00000 0.00000 0.00000 -0.04828 D61 0.05496 0.00000 -0.00000 0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 -0.00000 0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 0.00000 -0.00000 0.00000 0.07897 D65 0.08004 -0.00000 0.00000 -0.00000 0.00000 0.08004 D66 -3.01905 0.00000 0.00000 -0.00000 0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 0.00000 0.00000 -0.03511 D68 3.06190 -0.00000 -0.00000 0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 -0.00000 0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 0.00000 0.00000 -3.07062 D74 0.00853 0.00000 -0.00000 -0.00000 -0.00000 0.00853 D75 0.00559 -0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 -0.00000 -0.00000 0.00000 -0.00000 3.13506 D77 -3.12234 0.00000 0.00000 -0.00000 0.00000 -3.12233 D78 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01312 0.00000 0.00005 0.00000 0.00005 -3.01308 D80 0.12584 0.00000 0.00005 -0.00000 0.00005 0.12589 D81 0.14125 0.00000 0.00005 -0.00000 0.00005 0.14130 D82 -3.00297 0.00000 0.00005 -0.00000 0.00005 -3.00292 D83 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D84 0.01133 0.00000 0.00000 -0.00000 0.00000 0.01133 D85 0.00356 -0.00000 0.00000 -0.00000 0.00000 0.00356 D86 -3.12763 0.00000 0.00000 -0.00000 0.00000 -3.12763 D87 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D88 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D89 -0.00333 -0.00000 -0.00000 0.00000 -0.00000 -0.00333 D90 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12998 -0.00000 -0.00000 -0.00000 -0.00000 3.12997 D94 -0.00809 -0.00000 -0.00000 0.00000 -0.00000 -0.00809 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D97 3.13712 -0.00000 -0.00000 0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00280 D99 0.00119 0.00000 0.00000 -0.00000 0.00000 0.00119 D100 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14112 D102 -0.00181 0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 -0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.034228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180956 5.337365 7.760748 2 9 0 -0.066040 7.398049 1.235339 3 9 0 2.942147 10.139561 4.857016 4 8 0 2.666529 5.910046 5.075315 5 1 0 1.718431 5.731044 5.009364 6 7 0 4.865236 6.191038 1.580666 7 7 0 4.824046 8.209591 2.602579 8 7 0 4.673333 7.214962 3.505135 9 7 0 1.850563 7.717912 8.777709 10 7 0 -0.032894 9.146870 15.999023 11 6 0 4.938488 7.543798 1.468217 12 6 0 4.689357 6.023482 2.878714 13 6 0 4.376277 7.505358 4.882714 14 6 0 2.866132 7.303582 5.167759 15 6 0 2.033761 8.086841 4.105546 16 6 0 1.298554 7.379807 3.150887 17 6 0 0.637128 8.089837 2.157710 18 6 0 0.641457 9.487226 2.122821 19 6 0 1.402876 10.180587 3.049374 20 6 0 2.095903 9.476670 3.998304 21 6 0 2.500623 7.834315 6.496180 22 6 0 2.165103 7.109388 7.622776 23 6 0 1.772503 5.494021 9.386894 24 6 0 1.638495 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203107 6.432969 12.198680 27 6 0 0.863927 6.900469 13.459463 28 6 0 0.600378 8.264753 13.644641 29 6 0 0.679487 9.154791 12.563419 30 6 0 1.018999 8.676802 11.307927 31 6 0 0.251185 8.751054 14.943066 32 1 0 5.088390 8.053114 0.525970 33 1 0 4.570755 5.088808 3.405863 34 1 0 1.273469 6.296804 3.125760 35 1 0 0.008767 9.985278 1.387175 36 1 0 2.498173 8.912171 6.618065 37 1 0 1.633462 4.615553 10.003609 38 1 0 1.414547 5.376071 12.075310 39 1 0 0.805141 6.217810 14.300517 40 1 0 0.474120 10.209542 12.713640 41 1 0 1.082786 9.354779 10.463748 42 1 0 4.666258 8.535876 5.074828 43 1 0 4.940720 6.833355 5.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202524 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495165 4.577741 0.967099 0.000000 6 N 6.791724 5.088576 5.479377 4.138338 4.676531 7 N 6.468563 5.142070 3.514088 4.007145 4.645498 8 N 5.277078 5.258055 3.657576 2.862785 3.632653 9 N 2.609669 7.788647 4.735797 4.200227 4.262104 10 N 9.342518 14.866937 11.575000 11.708600 11.640774 11 C 7.215835 5.012063 4.712465 4.565315 5.118063 12 C 5.531464 5.215737 4.889634 2.988270 3.667641 13 C 4.219325 5.748829 2.999403 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576219 3.622387 2.367177 2.465621 2.542853 16 C 5.118693 2.351972 3.637103 2.781183 2.519654 17 C 6.430671 1.350475 4.098869 4.169218 3.855523 18 C 7.167818 2.377569 3.632428 5.061063 4.858077 19 C 6.801415 3.631935 2.374575 4.892728 4.872328 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869798 2.862858 2.397747 2.691875 22 C 1.777457 6.772051 4.175545 2.859967 2.988189 23 C 1.683961 8.570496 6.593094 4.422903 4.384275 24 C 2.564014 8.716139 6.055160 4.890628 4.884286 25 C 3.991215 9.966873 7.060201 6.348574 6.317699 26 C 4.674589 11.078671 8.406135 7.290911 7.241859 27 C 6.054190 12.269541 9.424055 8.632743 8.573326 28 C 6.759292 12.457370 9.285534 9.123978 9.068502 29 C 6.316075 11.487703 8.091850 8.399310 8.358540 30 C 5.008439 10.211246 6.888571 7.015322 6.988461 31 C 8.183091 13.777991 10.530794 10.548826 10.485786 32 H 8.256541 5.244088 5.264749 5.581639 6.070375 33 H 4.973725 5.616372 5.501664 2.662251 3.334582 34 H 4.819457 2.565290 4.533046 2.427131 2.016443 35 H 8.181927 2.592760 4.546242 6.105211 5.843091 36 H 3.766376 6.151543 2.192006 3.379523 3.649039 37 H 2.418923 9.354846 7.662553 5.199136 5.118009 38 H 4.382275 11.125893 8.782264 7.131095 7.081380 39 H 6.740670 13.147273 10.446370 9.416148 9.348613 40 H 7.154197 11.829947 8.235447 9.035283 8.997840 41 H 4.965058 9.503269 5.958905 6.588599 6.579195 42 H 4.860182 6.199271 2.364700 3.300591 4.069527 43 H 3.849152 6.622587 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950913 6.871359 6.001752 0.000000 10 N 15.511855 14.280513 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441141 12 C 1.320581 2.207592 1.346211 6.762248 14.289777 13 C 3.587483 2.428055 1.438852 4.647085 12.070944 14 C 4.254575 3.351780 2.457264 3.772902 11.363025 15 C 4.241030 3.171698 2.843942 4.690286 12.118148 16 C 4.074308 3.663097 3.397322 5.663935 13.037249 17 C 4.670686 4.212189 4.344181 6.740559 13.897776 18 C 5.385081 4.399610 4.830113 6.991420 13.896747 19 C 5.482841 3.973520 4.438303 6.251322 13.069943 20 C 4.930472 3.316067 3.464344 5.098641 12.192531 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681406 5.786433 4.822586 1.342798 8.896293 23 C 8.425438 7.919164 6.780232 2.307138 7.766789 24 C 8.821520 7.957398 6.966793 1.337074 6.853488 25 C 10.242471 9.258895 8.327397 2.434611 5.384532 26 C 11.234408 10.409262 9.393174 3.711242 4.830690 27 C 12.554664 11.630489 10.662980 4.853914 3.507131 28 C 12.962592 11.822417 10.977277 5.054604 2.592736 29 C 12.121270 10.830009 10.087926 4.215167 3.508693 30 C 10.751380 9.512085 8.739262 2.830719 4.830510 31 C 14.366519 13.171631 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008895 34 H 3.911430 4.066825 3.542035 5.856374 13.249542 35 H 6.165953 5.274200 5.823966 7.946897 14.635941 36 H 6.195396 4.693338 4.159588 2.551415 9.719247 37 H 9.158191 8.824521 7.630721 3.342841 7.697699 38 H 11.077408 10.458783 9.351423 4.067985 5.631122 39 H 13.352142 12.528389 11.510756 5.817613 3.488068 40 H 12.624317 11.187279 10.554500 4.857403 3.489997 41 H 10.159987 8.781029 8.117459 2.472154 5.650419 42 H 4.212722 2.498674 2.051536 4.723191 11.907703 43 H 4.005157 3.239837 2.080967 4.567050 11.816147 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535644 1.560331 0.000000 16 C 4.013402 3.662136 3.533747 2.555560 1.397069 17 C 4.390360 4.605456 4.663528 3.827147 2.396801 18 C 4.761291 5.380928 5.049127 4.357651 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268211 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543166 2.560520 3.652886 23 C 8.771003 7.151557 5.577880 4.719283 5.889279 24 C 8.956591 7.576192 5.636778 4.780756 5.808347 25 C 10.314485 9.001569 6.956367 6.149893 7.087221 26 C 11.416210 9.959086 8.046266 7.277188 8.302054 27 C 12.680927 11.285180 9.287795 8.539536 9.501145 28 C 12.946208 11.732359 9.571075 8.826949 9.647828 29 C 11.993244 10.939729 8.682172 7.931215 8.631928 30 C 10.652042 9.568870 7.343498 6.557385 7.297403 31 C 14.317816 13.140990 10.944352 10.222023 11.003208 32 H 1.081528 3.132736 4.448410 5.200619 4.705875 33 H 3.149075 1.079615 2.838771 3.303822 3.989248 34 H 4.211271 3.435698 3.764957 2.778478 2.177673 35 H 5.501776 6.310977 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685069 37 H 9.609929 7.879396 6.488264 5.668370 6.855452 38 H 11.385413 9.783707 8.064686 7.316875 8.440903 39 H 13.546614 12.065757 10.154104 9.425171 10.437443 40 H 12.389363 11.489869 9.157666 8.432475 9.002089 41 H 9.953175 9.035355 6.739094 5.952750 6.552767 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369764 0.000000 21 C 3.583648 4.728659 5.031389 4.311672 3.016705 22 C 4.563094 5.758727 6.182646 5.561409 4.329620 23 C 6.532120 7.764563 8.366104 7.890797 6.708426 24 C 6.644728 7.773835 8.148447 7.503651 6.356750 25 C 7.959624 9.009275 9.268817 8.556538 7.478121 26 C 9.097702 10.192479 10.543570 9.889103 8.792461 27 C 10.328863 11.366427 11.630145 10.927928 9.882718 28 C 10.554121 11.488322 11.586564 10.796950 9.836522 29 C 9.598415 10.460148 10.445958 9.596489 8.687406 30 C 8.264240 9.176973 9.228516 8.403121 7.431696 31 C 11.917751 12.808258 12.847293 12.034528 11.122829 32 H 4.659012 4.741061 4.937795 4.947395 4.799853 33 H 4.002622 5.102694 6.035864 6.007392 5.072397 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709912 37 H 7.396827 8.638371 9.317944 8.909779 7.740025 38 H 9.147335 10.311532 10.795893 10.225020 9.083897 39 H 11.220871 12.287412 12.610003 11.943581 10.882180 40 H 10.006665 10.767886 10.616741 9.708834 8.895187 41 H 7.577930 8.413617 8.353645 7.467086 6.545474 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467175 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013803 4.724603 3.018605 2.505809 1.402003 27 C 7.213748 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470826 5.549835 4.968524 3.755195 2.422232 30 C 5.104695 4.165414 3.793182 2.476342 1.402934 31 C 8.789214 7.742402 6.617682 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258542 6.615674 7.218701 8.667057 34 H 3.902509 4.656014 6.332085 6.671598 8.048875 35 H 6.077657 7.197448 9.342251 9.095474 10.163673 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192675 4.836608 2.714706 2.745028 2.168141 39 H 8.148339 6.872891 5.059976 4.653389 3.406665 40 H 6.957387 6.195746 5.915165 4.625267 3.407902 41 H 4.479250 3.779459 4.067035 2.667048 2.150892 42 H 2.683730 3.844826 6.018356 5.834052 7.026514 43 H 2.807704 3.485156 5.165451 5.367754 6.687009 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408564 13.654667 13.866744 12.866712 11.541210 33 H 9.511123 10.867271 11.431671 10.748721 9.377169 34 H 9.074215 10.359419 10.722535 9.878781 8.525081 35 H 11.442639 12.489496 12.391759 11.227110 10.057535 36 H 6.242348 7.315904 7.307090 6.222035 4.923227 37 H 2.882107 4.213782 5.257475 5.297865 4.309588 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878898 3.396904 2.147384 1.084601 42 H 8.195420 9.350636 9.489288 8.506256 7.223149 43 H 7.652310 8.913440 9.310313 8.542264 7.219761 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852151 4.165194 0.000000 34 H 12.112685 4.939347 3.522755 0.000000 35 H 13.614120 5.502499 6.990154 4.269308 0.000000 36 H 8.624417 6.675389 5.406657 4.531693 5.891597 37 H 6.588725 10.657344 7.237535 7.089500 10.281853 38 H 4.579076 12.411726 9.230574 8.997895 11.724216 39 H 2.671528 14.541414 11.582227 11.184846 13.475253 40 H 2.673431 13.209124 11.385915 10.386334 11.338239 41 H 4.595686 10.793453 8.954227 7.951959 9.161618 42 H 10.813015 4.593839 3.831037 4.508140 6.114881 43 H 10.687082 5.155831 2.775994 4.419579 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592403 2.217715 0.000000 39 H 8.315409 4.660125 2.455900 0.000000 40 H 6.552557 6.323057 4.965310 4.308327 0.000000 41 H 4.121712 4.793249 4.305498 4.963714 2.482560 42 H 2.687707 6.989969 8.340548 10.266207 8.872803 43 H 3.385898 5.986701 7.573372 9.713221 9.105327 41 42 43 41 H 0.000000 42 H 6.523215 0.000000 43 H 6.749143 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400439 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652695001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205037509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3306 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2726 1654. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000396 -0.000000122 -0.000000298 2 9 -0.000000090 0.000001164 -0.000000001 3 9 0.000000460 0.000000157 0.000000359 4 8 -0.000000321 0.000000157 -0.000000228 5 1 -0.000000358 0.000000332 -0.000000248 6 7 -0.000000303 0.000000235 -0.000000212 7 7 0.000000068 0.000000105 0.000000046 8 7 -0.000000107 0.000000020 -0.000000074 9 7 0.000000038 -0.000000191 0.000000010 10 7 0.000000373 -0.000000829 0.000000233 11 6 -0.000000064 0.000000233 -0.000000024 12 6 -0.000000317 0.000000077 -0.000000250 13 6 -0.000000044 -0.000000121 -0.000000029 14 6 -0.000000060 0.000000125 -0.000000044 15 6 0.000000064 0.000000368 0.000000071 16 6 -0.000000073 0.000000660 -0.000000018 17 6 0.000000044 0.000000938 0.000000084 18 6 0.000000295 0.000000912 0.000000278 19 6 0.000000399 0.000000668 0.000000321 20 6 0.000000296 0.000000385 0.000000247 21 6 0.000000044 -0.000000011 0.000000015 22 6 -0.000000081 -0.000000098 -0.000000040 23 6 -0.000000349 -0.000000267 -0.000000281 24 6 -0.000000099 -0.000000294 -0.000000104 25 6 -0.000000009 -0.000000411 -0.000000021 26 6 -0.000000157 -0.000000546 -0.000000151 27 6 -0.000000061 -0.000000653 -0.000000084 28 6 0.000000186 -0.000000621 0.000000121 29 6 0.000000346 -0.000000492 0.000000229 30 6 0.000000247 -0.000000384 0.000000152 31 6 0.000000290 -0.000000741 0.000000171 32 1 0.000000018 0.000000334 0.000000034 33 1 -0.000000485 0.000000038 -0.000000359 34 1 -0.000000271 0.000000672 -0.000000164 35 1 0.000000381 0.000001126 0.000000353 36 1 0.000000232 -0.000000018 0.000000176 37 1 -0.000000504 -0.000000317 -0.000000398 38 1 -0.000000352 -0.000000558 -0.000000292 39 1 -0.000000176 -0.000000754 -0.000000171 40 1 0.000000532 -0.000000476 0.000000370 41 1 0.000000357 -0.000000285 0.000000250 42 1 0.000000154 -0.000000204 0.000000102 43 1 -0.000000147 -0.000000316 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001164 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 58 DE= 1.46D-11 DEPred=-1.03D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00291 0.00549 0.00674 0.01114 Eigenvalues --- 0.01286 0.01453 0.01568 0.01587 0.01797 Eigenvalues --- 0.01831 0.01858 0.01873 0.02017 0.02062 Eigenvalues --- 0.02094 0.02113 0.02128 0.02131 0.02166 Eigenvalues --- 0.02169 0.02184 0.02197 0.02203 0.02250 Eigenvalues --- 0.02283 0.02361 0.02440 0.02452 0.02475 Eigenvalues --- 0.02583 0.04019 0.04646 0.05399 0.05526 Eigenvalues --- 0.05710 0.06577 0.06608 0.07346 0.07365 Eigenvalues --- 0.07851 0.08444 0.09185 0.11752 0.12816 Eigenvalues --- 0.15193 0.15608 0.15854 0.15901 0.15972 Eigenvalues --- 0.15998 0.16003 0.16006 0.16026 0.16087 Eigenvalues --- 0.16134 0.16619 0.18901 0.21246 0.22014 Eigenvalues --- 0.22928 0.23071 0.23425 0.23706 0.23907 Eigenvalues --- 0.24083 0.24530 0.24755 0.24877 0.24974 Eigenvalues --- 0.25083 0.25595 0.25889 0.25998 0.26356 Eigenvalues --- 0.27067 0.29622 0.32518 0.33998 0.34392 Eigenvalues --- 0.34558 0.34910 0.35023 0.35278 0.35296 Eigenvalues --- 0.35313 0.35389 0.35425 0.35588 0.35769 Eigenvalues --- 0.35899 0.36125 0.36422 0.37230 0.40235 Eigenvalues --- 0.40983 0.41378 0.41511 0.41763 0.42355 Eigenvalues --- 0.43666 0.43840 0.44734 0.44776 0.45436 Eigenvalues --- 0.45880 0.46437 0.46597 0.46997 0.48421 Eigenvalues --- 0.48604 0.51438 0.52225 0.52522 0.53061 Eigenvalues --- 0.53645 0.54142 0.55132 0.56461 0.57383 Eigenvalues --- 0.60011 0.67351 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.50362513D-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: 0.67041 0.32959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 -0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 0.00000 0.00000 -0.00000 0.00000 2.59996 R5 1.82755 0.00000 -0.00000 0.00000 -0.00000 1.82755 R6 2.66601 0.00000 -0.00000 0.00000 -0.00000 2.66601 R7 2.56890 -0.00000 0.00000 -0.00000 0.00000 2.56890 R8 2.49554 -0.00000 -0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 -0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 0.00000 -0.00000 0.00000 2.54397 R12 2.71904 0.00000 -0.00000 0.00000 0.00000 2.71904 R13 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 -0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 0.00000 -0.00000 0.00000 2.19763 R16 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 -0.00000 0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 -0.00000 0.00000 -0.00000 2.05535 R20 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 0.00000 -0.00000 0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62395 -0.00000 -0.00000 0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 0.00000 -0.00000 0.00000 0.00000 2.58848 R31 2.60982 0.00000 0.00000 -0.00000 0.00000 2.60982 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65699 -0.00000 0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 -0.00000 0.00000 -0.00000 2.04525 R35 2.77641 0.00000 0.00000 -0.00000 0.00000 2.77641 R36 2.64940 -0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 0.00000 -0.00000 0.00000 2.65116 R38 2.62065 0.00000 -0.00000 0.00000 -0.00000 2.62065 R39 2.05012 -0.00000 -0.00000 -0.00000 -0.00000 2.05012 R40 2.64900 0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 0.00000 -0.00000 0.00000 -0.00000 2.05003 R42 2.65065 0.00000 -0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 -0.00000 0.00000 -0.00000 2.70193 R44 2.61848 0.00000 -0.00000 0.00000 -0.00000 2.61848 R45 2.05037 0.00000 -0.00000 0.00000 -0.00000 2.05037 R46 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 -0.00000 0.00000 0.00000 1.55085 A2 1.90287 0.00000 0.00000 -0.00000 0.00000 1.90287 A3 1.78723 0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 -0.00000 -0.00000 0.00000 0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 0.00000 -0.00000 0.00000 0.00000 2.11048 A7 2.24797 0.00000 0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 -0.00000 0.00000 -0.00000 0.00000 1.95547 A9 2.01094 0.00000 0.00000 -0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 -0.00000 -0.00000 0.00000 0.00000 2.12124 A12 1.92482 -0.00000 -0.00000 0.00000 -0.00000 1.92482 A13 2.21983 0.00000 0.00000 -0.00000 0.00000 2.21983 A14 2.13854 -0.00000 -0.00000 0.00000 -0.00000 2.13854 A15 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A16 1.88104 -0.00000 0.00000 -0.00000 0.00000 1.88104 A17 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 -0.00000 0.00000 -0.00000 0.00000 1.92903 A19 1.89000 0.00000 -0.00000 0.00000 -0.00000 1.89000 A20 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 -0.00000 0.00000 0.00000 1.82800 A22 1.95601 -0.00000 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2.04803 A41 2.08976 -0.00000 -0.00000 0.00000 -0.00000 2.08976 A42 2.14430 -0.00000 0.00000 -0.00000 0.00000 2.14430 A43 2.22108 0.00000 -0.00000 0.00000 0.00000 2.22108 A44 2.04748 -0.00000 -0.00000 0.00000 -0.00000 2.04748 A45 2.01459 -0.00000 0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 0.00000 -0.00000 0.00000 -0.00000 1.96830 A47 2.19501 0.00000 0.00000 0.00000 0.00000 2.19501 A48 2.11841 -0.00000 0.00000 -0.00000 0.00000 2.11841 A49 1.95196 -0.00000 0.00000 -0.00000 0.00000 1.95196 A50 2.10123 0.00000 -0.00000 0.00000 -0.00000 2.10123 A51 2.22992 -0.00000 0.00000 -0.00000 0.00000 2.22992 A52 1.99812 0.00000 -0.00000 -0.00000 -0.00000 1.99812 A53 2.09926 -0.00000 -0.00000 -0.00000 -0.00000 2.09926 A54 2.18575 -0.00000 0.00000 0.00000 0.00000 2.18575 A55 2.12124 -0.00000 0.00000 -0.00000 0.00000 2.12124 A56 2.07885 -0.00000 -0.00000 0.00000 -0.00000 2.07885 A57 2.08309 0.00000 -0.00000 0.00000 -0.00000 2.08309 A58 2.10369 0.00000 0.00000 -0.00000 0.00000 2.10369 A59 2.10860 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0.00143 D4 3.13051 -0.00000 0.00000 -0.00000 0.00000 3.13051 D5 -2.88256 -0.00000 0.00000 0.00000 0.00000 -2.88256 D6 -0.81797 0.00000 0.00000 0.00000 0.00000 -0.81797 D7 1.29485 0.00000 0.00000 0.00000 0.00000 1.29486 D8 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D9 3.13565 0.00000 0.00000 -0.00000 0.00000 3.13565 D10 -0.01074 -0.00000 0.00000 -0.00000 0.00000 -0.01074 D11 3.13053 0.00000 0.00000 -0.00000 0.00000 3.13053 D12 -0.01169 0.00000 -0.00000 0.00000 0.00000 -0.01169 D13 -3.03066 -0.00000 -0.00000 0.00000 -0.00000 -3.03066 D14 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12732 -0.00000 -0.00000 -0.00000 -0.00000 -3.12732 D16 0.01488 0.00000 0.00000 -0.00000 -0.00000 0.01488 D17 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D18 3.02142 0.00000 0.00000 -0.00000 0.00000 3.02142 D19 -0.11987 0.00000 0.00000 -0.00000 0.00000 -0.11987 D20 1.75473 -0.00000 -0.00000 -0.00000 -0.00000 1.75473 D21 -0.35516 -0.00000 -0.00000 -0.00000 -0.00000 -0.35516 D22 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-3.01934 D58 0.07169 0.00000 -0.00000 0.00000 -0.00000 0.07169 D59 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 -0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 0.00000 -0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07897 -0.00000 -0.00000 0.00000 0.00000 0.07897 D65 0.08004 0.00000 -0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 -0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 -0.00000 0.00000 -0.00000 -0.03511 D68 3.06190 -0.00000 0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 -0.00000 0.00000 -0.00000 0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 -0.00000 0.00000 0.06241 D72 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D73 -3.07062 -0.00000 -0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00560 0.00000 -0.00000 0.00000 -0.00000 0.00560 D76 3.13506 0.00000 0.00000 -0.00000 0.00000 3.13506 D77 -3.12233 0.00000 -0.00000 0.00000 -0.00000 -3.12234 D78 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D79 -3.01308 -0.00000 -0.00002 -0.00000 -0.00002 -3.01309 D80 0.12589 -0.00000 -0.00002 -0.00000 -0.00002 0.12587 D81 0.14130 -0.00000 -0.00002 -0.00000 -0.00002 0.14128 D82 -3.00292 -0.00000 -0.00002 0.00000 -0.00002 -3.00294 D83 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 -0.00000 0.00000 -0.00000 0.01133 D85 0.00356 0.00000 -0.00000 0.00000 -0.00000 0.00356 D86 -3.12763 -0.00000 -0.00000 0.00000 -0.00000 -3.12763 D87 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D88 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D91 -0.00144 -0.00000 -0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.12997 0.00000 0.00000 -0.00000 0.00000 3.12997 D94 -0.00809 0.00000 0.00000 -0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D97 3.13712 0.00000 0.00000 -0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 -0.00000 0.00000 -0.00280 D99 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14112 0.00000 -0.00000 0.00000 -0.00000 3.14112 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 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 0.000010 0.000004 NO Predicted change in Energy=-1.794129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180960 5.337365 7.760748 2 9 0 -0.066041 7.398041 1.235342 3 9 0 2.942141 10.139561 4.857015 4 8 0 2.666534 5.910046 5.075316 5 1 0 1.718437 5.731041 5.009365 6 7 0 4.865238 6.191041 1.580666 7 7 0 4.824044 8.209595 2.602578 8 7 0 4.673334 7.214966 3.505134 9 7 0 1.850563 7.717912 8.777709 10 7 0 -0.032895 9.146871 15.999022 11 6 0 4.938487 7.543801 1.468215 12 6 0 4.689360 6.023486 2.878713 13 6 0 4.376278 7.505362 4.882713 14 6 0 2.866134 7.303583 5.167760 15 6 0 2.033760 8.086840 4.105547 16 6 0 1.298554 7.379803 3.150888 17 6 0 0.637126 8.089832 2.157712 18 6 0 0.641451 9.487220 2.122822 19 6 0 1.402869 10.180584 3.049374 20 6 0 2.095899 9.476668 3.998304 21 6 0 2.500624 7.834315 6.496180 22 6 0 2.165105 7.109388 7.622777 23 6 0 1.772506 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203090 6.432966 12.198677 27 6 0 0.863910 6.900467 13.459460 28 6 0 0.600378 8.264753 13.644641 29 6 0 0.679504 9.154794 12.563421 30 6 0 1.019016 8.676804 11.307930 31 6 0 0.251184 8.751054 14.943066 32 1 0 5.088387 8.053118 0.525969 33 1 0 4.570762 5.088812 3.405863 34 1 0 1.273472 6.296800 3.125761 35 1 0 0.008760 9.985270 1.387176 36 1 0 2.498173 8.912172 6.618064 37 1 0 1.633468 4.615553 10.003609 38 1 0 1.414515 5.376066 12.075305 39 1 0 0.805110 6.217805 14.300511 40 1 0 0.474150 10.209547 12.713645 41 1 0 1.082816 9.354784 10.463754 42 1 0 4.666256 8.535881 5.074826 43 1 0 4.940723 6.833361 5.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202522 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791725 5.088577 5.479377 4.138337 4.676530 7 N 6.468564 5.142070 3.514088 4.007145 4.645497 8 N 5.277079 5.258056 3.657576 2.862785 3.632652 9 N 2.609669 7.788645 4.735797 4.200227 4.262104 10 N 9.342518 14.866935 11.574999 11.708600 11.640775 11 C 7.215836 5.012063 4.712465 4.565315 5.118062 12 C 5.531464 5.215738 4.889635 2.988270 3.667641 13 C 4.219327 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576218 3.622387 2.367177 2.465621 2.542853 16 C 5.118691 2.351972 3.637103 2.781183 2.519653 17 C 6.430670 1.350475 4.098869 4.169218 3.855522 18 C 7.167816 2.377569 3.632428 5.061063 4.858076 19 C 6.801414 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772050 4.175545 2.859967 2.988189 23 C 1.683961 8.570493 6.593094 4.422903 4.384275 24 C 2.564014 8.716136 6.055160 4.890628 4.884286 25 C 3.991215 9.966871 7.060201 6.348574 6.317700 26 C 4.674589 11.078663 8.406137 7.290911 7.241857 27 C 6.054190 12.269533 9.424056 8.632743 8.573324 28 C 6.759293 12.457368 9.285533 9.123978 9.068503 29 C 6.316075 11.487707 8.091847 8.399310 8.358543 30 C 5.008440 10.211250 6.888569 7.015323 6.988465 31 C 8.183092 13.777989 10.530794 10.548826 10.485787 32 H 8.256541 5.244089 5.264749 5.581639 6.070374 33 H 4.973726 5.616373 5.501665 2.662251 3.334582 34 H 4.819456 2.565290 4.533047 2.427131 2.016442 35 H 8.181925 2.592759 4.546242 6.105211 5.843091 36 H 3.766376 6.151543 2.192006 3.379523 3.649040 37 H 2.418922 9.354843 7.662553 5.199135 5.118008 38 H 4.382275 11.125881 8.782268 7.131096 7.081376 39 H 6.740670 13.147263 10.446372 9.416148 9.348610 40 H 7.154198 11.829954 8.235443 9.035283 8.997844 41 H 4.965059 9.503279 5.958900 6.588600 6.579201 42 H 4.860183 6.199271 2.364700 3.300591 4.069527 43 H 3.849154 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511855 14.280513 13.489926 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762248 14.289777 13 C 3.587483 2.428055 1.438852 4.647086 12.070944 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241031 3.171698 2.843942 4.690285 12.118147 16 C 4.074308 3.663097 3.397323 5.663934 13.037248 17 C 4.670688 4.212189 4.344181 6.740558 13.897775 18 C 5.385082 4.399610 4.830114 6.991418 13.896745 19 C 5.482842 3.973520 4.438304 6.251321 13.069942 20 C 4.930473 3.316067 3.464344 5.098640 12.192529 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425439 7.919165 6.780233 2.307138 7.766790 24 C 8.821521 7.957398 6.966794 1.337074 6.853488 25 C 10.242472 9.258895 8.327398 2.434611 5.384532 26 C 11.234412 10.409266 9.393179 3.711243 4.830690 27 C 12.554667 11.630493 10.662984 4.853915 3.507131 28 C 12.962593 11.822417 10.977278 5.054604 2.592736 29 C 12.121267 10.830005 10.087922 4.215167 3.508693 30 C 10.751377 9.512081 8.739259 2.830718 4.830510 31 C 14.366520 13.171631 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008895 34 H 3.911431 4.066825 3.542035 5.856373 13.249542 35 H 6.165954 5.274200 5.823966 7.946895 14.635939 36 H 6.195396 4.693338 4.159588 2.551415 9.719247 37 H 9.158192 8.824521 7.630722 3.342841 7.697700 38 H 11.077415 10.458792 9.351432 4.067986 5.631121 39 H 13.352147 12.528396 11.510763 5.817614 3.488068 40 H 12.624313 11.187272 10.554494 4.857402 3.489997 41 H 10.159982 8.781021 8.117452 2.472152 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907703 43 H 4.005157 3.239837 2.080967 4.567051 11.816148 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535644 1.560331 0.000000 16 C 4.013402 3.662137 3.533747 2.555560 1.397069 17 C 4.390360 4.605457 4.663528 3.827147 2.396801 18 C 4.761292 5.380929 5.049127 4.357652 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268212 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476473 2.448848 22 C 6.764539 5.482443 3.543167 2.560520 3.652885 23 C 8.771004 7.151558 5.577882 4.719283 5.889278 24 C 8.956591 7.576193 5.636779 4.780756 5.808346 25 C 10.314486 9.001570 6.956368 6.149893 7.087220 26 C 11.416214 9.959090 8.046271 7.277189 8.302052 27 C 12.680931 11.285183 9.287799 8.539537 9.501143 28 C 12.946208 11.732359 9.571075 8.826948 9.647827 29 C 11.993241 10.939726 8.682168 7.931214 8.631928 30 C 10.652039 9.568867 7.343494 6.557384 7.297403 31 C 14.317816 13.140990 10.944352 10.222022 11.003207 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989249 34 H 4.211271 3.435699 3.764957 2.778478 2.177673 35 H 5.501777 6.310978 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685069 37 H 9.609929 7.879397 6.488265 5.668369 6.855451 38 H 11.385420 9.783714 8.064696 7.316878 8.440900 39 H 13.546619 12.065762 10.154111 9.425173 10.437441 40 H 12.389358 11.489865 9.157659 8.432473 9.002090 41 H 9.953169 9.035350 6.739085 5.952748 6.552769 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728659 5.031389 4.311672 3.016705 22 C 4.563093 5.758726 6.182646 5.561408 4.329620 23 C 6.532119 7.764560 8.366102 7.890796 6.708425 24 C 6.644727 7.773833 8.148445 7.503650 6.356749 25 C 7.959622 9.009273 9.268815 8.556537 7.478120 26 C 9.097697 10.192472 10.543564 9.889100 8.792460 27 C 10.328859 11.366421 11.630139 10.927925 9.882716 28 C 10.554119 11.488320 11.586562 10.796948 9.836521 29 C 9.598417 10.460150 10.445960 9.596489 8.687406 30 C 8.264242 9.176975 9.228518 8.403121 7.431696 31 C 11.917750 12.808257 12.847291 12.034527 11.122828 32 H 4.659012 4.741061 4.937796 4.947396 4.799853 33 H 4.002624 5.102695 6.035865 6.007393 5.072397 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396826 8.638369 9.317942 8.909777 7.740024 38 H 9.147329 10.311523 10.795885 10.225016 9.083896 39 H 11.220865 12.287403 12.609995 11.943576 10.882178 40 H 10.006669 10.767891 10.616745 9.708836 8.895187 41 H 7.577935 8.413625 8.353651 7.467089 6.545475 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603185 2.553233 1.469215 0.000000 26 C 6.013805 4.724604 3.018605 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470824 5.549835 4.968525 3.755195 2.422232 30 C 5.104693 4.165414 3.793183 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258543 6.615675 7.218702 8.667058 34 H 3.902509 4.656013 6.332083 6.671597 8.048874 35 H 6.077657 7.197447 9.342249 9.095471 10.163671 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192678 4.836610 2.714705 2.745028 2.168141 39 H 8.148341 6.872892 5.059975 4.653389 3.406665 40 H 6.957385 6.195745 5.915166 4.625267 3.407902 41 H 4.479247 3.779458 4.067037 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026515 43 H 2.807704 3.485157 5.165453 5.367756 6.687011 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408567 13.654670 13.866744 12.866709 11.541207 33 H 9.511127 10.867274 11.431672 10.748719 9.377166 34 H 9.074210 10.359415 10.722534 9.878783 8.525084 35 H 11.442632 12.489489 12.391757 11.227112 10.057538 36 H 6.242350 7.315905 7.307089 6.222033 4.923225 37 H 2.882106 4.213781 5.257476 5.297867 4.309590 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195427 9.350642 9.489289 8.506251 7.223144 43 H 7.652318 8.913446 9.310314 8.542259 7.219755 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852152 4.165194 0.000000 34 H 12.112684 4.939347 3.522757 0.000000 35 H 13.614118 5.502500 6.990155 4.269307 0.000000 36 H 8.624416 6.675389 5.406657 4.531693 5.891597 37 H 6.588726 10.657344 7.237535 7.089498 10.281851 38 H 4.579076 12.411732 9.230581 8.997887 11.724206 39 H 2.671528 14.541418 11.582232 11.184840 13.475244 40 H 2.673431 13.209119 11.385911 10.386338 11.338245 41 H 4.595686 10.793447 8.954222 7.951965 9.161625 42 H 10.813016 4.593839 3.831037 4.508140 6.114881 43 H 10.687082 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592407 2.217711 0.000000 39 H 8.315411 4.660124 2.455900 0.000000 40 H 6.552553 6.323060 4.965310 4.308327 0.000000 41 H 4.121707 4.793251 4.305498 4.963714 2.482560 42 H 2.687706 6.989970 8.340561 10.266216 8.872794 43 H 3.385898 5.986703 7.573386 9.713231 9.105318 41 42 43 41 H 0.000000 42 H 6.523204 0.000000 43 H 6.749131 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652780631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205123206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000014 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2551 369. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2703 1726. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000414 -0.000000096 -0.000000241 2 9 -0.000000106 0.000001138 -0.000000032 3 9 0.000000522 0.000000225 0.000000431 4 8 -0.000000344 0.000000172 -0.000000227 5 1 -0.000000340 0.000000319 -0.000000253 6 7 -0.000000308 0.000000220 -0.000000218 7 7 0.000000076 0.000000082 0.000000058 8 7 -0.000000103 0.000000024 -0.000000091 9 7 0.000000084 -0.000000270 -0.000000084 10 7 0.000000371 -0.000000830 0.000000233 11 6 -0.000000062 0.000000249 -0.000000016 12 6 -0.000000320 0.000000089 -0.000000235 13 6 -0.000000048 -0.000000114 -0.000000015 14 6 -0.000000114 0.000000215 0.000000047 15 6 0.000000086 0.000000213 0.000000094 16 6 -0.000000027 0.000000713 0.000000028 17 6 0.000000045 0.000000914 0.000000115 18 6 0.000000195 0.000000697 0.000000171 19 6 0.000000399 0.000001193 0.000000278 20 6 0.000000301 0.000000081 0.000000283 21 6 0.000000019 -0.000000071 0.000000085 22 6 -0.000000078 0.000000004 -0.000000066 23 6 -0.000000328 -0.000000324 -0.000000359 24 6 -0.000000094 -0.000000206 -0.000000182 25 6 -0.000000014 -0.000000411 0.000000010 26 6 -0.000000154 -0.000000570 -0.000000100 27 6 -0.000000070 -0.000000556 -0.000000063 28 6 0.000000175 -0.000000607 0.000000168 29 6 0.000000321 -0.000000551 0.000000303 30 6 0.000000226 -0.000000338 0.000000159 31 6 0.000000326 -0.000000789 0.000000041 32 1 0.000000021 0.000000335 0.000000028 33 1 -0.000000486 0.000000040 -0.000000364 34 1 -0.000000274 0.000000689 -0.000000167 35 1 0.000000387 0.000001148 0.000000346 36 1 0.000000239 -0.000000088 0.000000171 37 1 -0.000000502 -0.000000311 -0.000000395 38 1 -0.000000324 -0.000000557 -0.000000293 39 1 -0.000000149 -0.000000750 -0.000000185 40 1 0.000000516 -0.000000491 0.000000351 41 1 0.000000338 -0.000000294 0.000000239 42 1 0.000000157 -0.000000229 0.000000094 43 1 -0.000000145 -0.000000308 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000047 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 59 DE= 1.23D-11 DEPred=-1.79D-12 R=-6.84D+00 Trust test=-6.84D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00286 0.00549 0.00690 0.01111 Eigenvalues --- 0.01288 0.01448 0.01565 0.01581 0.01796 Eigenvalues --- 0.01824 0.01836 0.01888 0.02015 0.02062 Eigenvalues --- 0.02089 0.02114 0.02128 0.02132 0.02166 Eigenvalues --- 0.02168 0.02182 0.02197 0.02203 0.02234 Eigenvalues --- 0.02281 0.02359 0.02441 0.02453 0.02478 Eigenvalues --- 0.02583 0.04019 0.04645 0.05400 0.05511 Eigenvalues --- 0.05710 0.06556 0.06635 0.07324 0.07366 Eigenvalues --- 0.07857 0.08444 0.09190 0.11815 0.12773 Eigenvalues --- 0.15140 0.15573 0.15851 0.15905 0.15972 Eigenvalues --- 0.15998 0.16003 0.16006 0.16028 0.16082 Eigenvalues --- 0.16133 0.16601 0.18755 0.21256 0.22012 Eigenvalues --- 0.22917 0.23068 0.23423 0.23704 0.23924 Eigenvalues --- 0.24083 0.24521 0.24754 0.24891 0.24975 Eigenvalues --- 0.25073 0.25612 0.25889 0.25982 0.26359 Eigenvalues --- 0.27049 0.29629 0.32504 0.34012 0.34391 Eigenvalues --- 0.34532 0.34912 0.35037 0.35279 0.35296 Eigenvalues --- 0.35313 0.35389 0.35434 0.35587 0.35766 Eigenvalues --- 0.35886 0.36119 0.36399 0.37302 0.40246 Eigenvalues --- 0.40924 0.41362 0.41514 0.41768 0.42356 Eigenvalues --- 0.43615 0.43804 0.44734 0.44820 0.45436 Eigenvalues --- 0.45893 0.46423 0.46595 0.46994 0.48363 Eigenvalues --- 0.48673 0.51434 0.52221 0.52531 0.53058 Eigenvalues --- 0.53653 0.54241 0.55172 0.56447 0.57388 Eigenvalues --- 0.60000 0.67228 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.43517090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26659 0.73341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 -0.00000 0.00000 3.35891 R2 3.18223 -0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 0.00000 0.00000 0.00000 2.55203 R4 2.59996 0.00000 -0.00000 0.00000 0.00000 2.59996 R5 1.82755 -0.00000 0.00000 -0.00000 0.00000 1.82755 R6 2.66601 0.00000 0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 0.00000 -0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 -0.00000 -0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 -0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 -0.00000 0.00000 -0.00000 0.00000 2.49498 R11 2.54397 0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 -0.00000 0.00000 0.00000 2.71904 R13 2.53752 -0.00000 0.00000 -0.00000 0.00000 2.53752 R14 2.52670 -0.00000 -0.00000 -0.00000 -0.00000 2.52670 R15 2.19763 0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92908 0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R21 2.94860 -0.00000 -0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 0.00000 2.79013 R23 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62395 0.00000 0.00000 -0.00000 0.00000 2.62395 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 0.00000 2.06104 R30 2.58848 0.00000 -0.00000 0.00000 0.00000 2.58848 R31 2.60982 -0.00000 -0.00000 -0.00000 -0.00000 2.60982 R32 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R33 2.65699 0.00000 -0.00000 0.00000 0.00000 2.65699 R34 2.04525 -0.00000 0.00000 -0.00000 0.00000 2.04525 R35 2.77641 0.00000 -0.00000 0.00000 -0.00000 2.77641 R36 2.64940 0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65116 0.00000 -0.00000 0.00000 -0.00000 2.65116 R38 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 0.00000 0.00000 -0.00000 0.00000 2.05012 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 -0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55085 -0.00000 -0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 0.00000 -0.00000 0.00000 0.00000 1.90287 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 0.00000 -0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 0.00000 -0.00000 0.00000 0.00000 2.11048 A7 2.24797 -0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 -0.00000 -0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 0.00000 -0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 -0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 -0.00000 -0.00000 0.00000 0.00000 2.21983 A14 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A15 1.92937 0.00000 0.00000 -0.00000 0.00000 1.92937 A16 1.88104 -0.00000 -0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 0.00000 -0.00000 0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 -0.00000 -0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 0.00000 0.00000 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2.04803 A41 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A42 2.14430 0.00000 -0.00000 0.00000 0.00000 2.14430 A43 2.22108 -0.00000 -0.00000 -0.00000 -0.00000 2.22108 A44 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01459 -0.00000 0.00000 0.00000 0.00000 2.01459 A46 1.96830 0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 -0.00000 -0.00000 0.00000 0.00000 2.19501 A48 2.11841 -0.00000 -0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 -0.00000 -0.00000 0.00000 -0.00000 1.95196 A50 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A51 2.22992 -0.00000 -0.00000 -0.00000 -0.00000 2.22992 A52 1.99812 -0.00000 0.00000 -0.00000 0.00000 1.99812 A53 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A54 2.18575 -0.00000 -0.00000 -0.00000 -0.00000 2.18575 A55 2.12124 0.00000 -0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 0.00000 0.00000 -0.00000 0.00000 2.07885 A57 2.08309 -0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 -0.00000 -0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 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0.00000 0.00143 D4 3.13051 0.00000 -0.00000 0.00000 -0.00000 3.13051 D5 -2.88256 0.00000 -0.00000 0.00000 -0.00000 -2.88256 D6 -0.81797 -0.00000 -0.00000 0.00000 -0.00000 -0.81797 D7 1.29486 0.00000 -0.00000 0.00000 -0.00000 1.29486 D8 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D9 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D10 -0.01074 0.00000 -0.00000 0.00000 0.00000 -0.01074 D11 3.13053 0.00000 -0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 -0.00000 -0.00000 0.00000 -0.00000 -0.01169 D13 -3.03066 -0.00000 0.00000 -0.00000 -0.00000 -3.03066 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12732 0.00000 0.00000 -0.00000 0.00000 -3.12732 D16 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D17 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D18 3.02142 0.00000 -0.00000 0.00000 0.00000 3.02142 D19 -0.11987 0.00000 -0.00000 0.00000 0.00000 -0.11987 D20 1.75473 0.00000 0.00000 0.00000 0.00000 1.75473 D21 -0.35516 -0.00000 0.00000 0.00000 0.00000 -0.35516 D22 -2.44390 0.00000 0.00000 0.00000 0.00000 -2.44390 D23 -1.23868 0.00000 0.00000 -0.00000 0.00000 -1.23868 D24 2.93462 -0.00000 0.00000 -0.00000 0.00000 2.93462 D25 0.84587 0.00000 0.00000 -0.00000 0.00000 0.84587 D26 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D27 -3.07385 0.00000 0.00000 0.00000 0.00000 -3.07385 D28 -0.01190 -0.00000 -0.00000 -0.00000 -0.00000 -0.01190 D29 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D30 1.20709 -0.00000 0.00000 -0.00000 0.00000 1.20709 D31 -0.89098 -0.00000 0.00000 -0.00000 0.00000 -0.89098 D32 -2.95672 -0.00000 0.00000 -0.00000 -0.00000 -2.95672 D33 -2.99500 0.00000 0.00000 -0.00000 0.00000 -2.99500 D34 1.19012 -0.00000 0.00000 -0.00000 0.00000 1.19012 D35 -0.87562 -0.00000 0.00000 -0.00000 -0.00000 -0.87562 D36 -0.89368 0.00000 0.00000 -0.00000 0.00000 -0.89368 D37 -2.99176 0.00000 0.00000 -0.00000 0.00000 -2.99176 D38 1.22569 0.00000 0.00000 -0.00000 -0.00000 1.22569 D39 -0.08497 0.00000 -0.00000 -0.00000 -0.00000 -0.08497 D40 -3.12093 0.00000 -0.00000 -0.00000 -0.00000 -3.12093 D41 1.93261 -0.00000 -0.00000 -0.00000 -0.00000 1.93261 D42 -1.10336 -0.00000 -0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 -0.00000 -0.00000 -0.00000 -2.24560 D44 1.00162 0.00000 -0.00000 -0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 0.00000 0.00000 0.14456 D46 -3.00573 0.00000 0.00000 0.00000 0.00000 -3.00573 D47 -1.89590 0.00000 0.00000 0.00000 0.00000 -1.89589 D48 1.23700 0.00000 0.00000 0.00000 0.00000 1.23700 D49 2.30306 0.00000 0.00000 0.00000 0.00000 2.30306 D50 -0.84723 0.00000 0.00000 0.00000 0.00000 -0.84723 D51 -3.06587 0.00000 0.00000 0.00000 0.00000 -3.06587 D52 0.01332 0.00000 0.00000 0.00000 0.00000 0.01332 D53 -0.02616 0.00000 -0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 -0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 -0.00000 -0.00000 -0.00000 -0.00000 0.01775 D56 3.10878 -0.00000 -0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 -0.00000 -0.00000 -0.00000 -0.00000 -3.01934 D58 0.07169 -0.00000 0.00000 -0.00000 -0.00000 0.07169 D59 3.13627 -0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 0.00000 0.00000 0.00000 0.00000 -0.04828 D61 0.05496 -0.00000 -0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 0.00000 -0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 -0.00000 -0.00000 -0.00000 -0.00000 0.07897 D65 0.08004 -0.00000 -0.00000 -0.00000 -0.00000 0.08004 D66 -3.01905 -0.00000 -0.00000 -0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 0.00000 0.00000 -0.03511 D68 3.06190 0.00000 0.00000 0.00000 0.00000 3.06190 D69 3.04943 0.00000 0.00000 0.00000 0.00000 3.04943 D70 -0.04044 0.00000 -0.00000 0.00000 0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 0.00000 -0.00000 0.00000 -3.07062 D74 0.00853 0.00000 -0.00000 -0.00000 -0.00000 0.00853 D75 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 -0.00000 -0.00000 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-0.00809 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D97 3.13712 -0.00000 -0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D100 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.421740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180956 5.337365 7.760748 2 9 0 -0.066039 7.398047 1.235339 3 9 0 2.942144 10.139561 4.857016 4 8 0 2.666530 5.910046 5.075315 5 1 0 1.718432 5.731043 5.009364 6 7 0 4.865237 6.191038 1.580667 7 7 0 4.824046 8.209592 2.602579 8 7 0 4.673333 7.214963 3.505135 9 7 0 1.850563 7.717912 8.777709 10 7 0 -0.032893 9.146870 15.999023 11 6 0 4.938489 7.543798 1.468217 12 6 0 4.689358 6.023483 2.878714 13 6 0 4.376276 7.505359 4.882714 14 6 0 2.866132 7.303583 5.167759 15 6 0 2.033760 8.086841 4.105546 16 6 0 1.298554 7.379805 3.150886 17 6 0 0.637128 8.089836 2.157710 18 6 0 0.641456 9.487224 2.122820 19 6 0 1.402874 10.180587 3.049373 20 6 0 2.095901 9.476670 3.998304 21 6 0 2.500622 7.834315 6.496179 22 6 0 2.165103 7.109388 7.622776 23 6 0 1.772504 5.494021 9.386894 24 6 0 1.638495 6.841584 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203103 6.432968 12.198679 27 6 0 0.863923 6.900468 13.459463 28 6 0 0.600379 8.264753 13.644642 29 6 0 0.679492 9.154792 12.563420 30 6 0 1.019004 8.676803 11.307928 31 6 0 0.251186 8.751054 14.943066 32 1 0 5.088390 8.053115 0.525970 33 1 0 4.570757 5.088809 3.405864 34 1 0 1.273470 6.296803 3.125759 35 1 0 0.008766 9.985276 1.387174 36 1 0 2.498172 8.912172 6.618064 37 1 0 1.633464 4.615554 10.003609 38 1 0 1.414539 5.376070 12.075309 39 1 0 0.805134 6.217808 14.300516 40 1 0 0.474128 10.209544 12.713642 41 1 0 1.082793 9.354780 10.463750 42 1 0 4.666257 8.535878 5.074828 43 1 0 4.940720 6.833357 5.533263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202524 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791724 5.088576 5.479378 4.138338 4.676531 7 N 6.468563 5.142070 3.514089 4.007145 4.645498 8 N 5.277078 5.258055 3.657577 2.862785 3.632652 9 N 2.609669 7.788647 4.735797 4.200226 4.262104 10 N 9.342518 14.866939 11.574999 11.708600 11.640775 11 C 7.215835 5.012063 4.712466 4.565315 5.118063 12 C 5.531463 5.215737 4.889635 2.988270 3.667641 13 C 4.219325 5.748828 2.999403 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576219 3.622387 2.367177 2.465621 2.542853 16 C 5.118693 2.351972 3.637103 2.781183 2.519653 17 C 6.430671 1.350476 4.098869 4.169218 3.855522 18 C 7.167818 2.377569 3.632428 5.061063 4.858076 19 C 6.801416 3.631936 2.374575 4.892728 4.872328 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869798 2.862858 2.397747 2.691876 22 C 1.777457 6.772051 4.175544 2.859966 2.988189 23 C 1.683961 8.570496 6.593094 4.422902 4.384275 24 C 2.564014 8.716139 6.055160 4.890627 4.884286 25 C 3.991215 9.966874 7.060200 6.348574 6.317700 26 C 4.674589 11.078670 8.406135 7.290910 7.241859 27 C 6.054190 12.269540 9.424055 8.632743 8.573326 28 C 6.759292 12.457371 9.285533 9.123978 9.068503 29 C 6.316075 11.487706 8.091849 8.399310 8.358541 30 C 5.008439 10.211248 6.888570 7.015322 6.988463 31 C 8.183091 13.777992 10.530794 10.548825 10.485787 32 H 8.256541 5.244088 5.264750 5.581639 6.070375 33 H 4.973725 5.616372 5.501665 2.662251 3.334581 34 H 4.819457 2.565290 4.533046 2.427131 2.016443 35 H 8.181927 2.592759 4.546242 6.105210 5.843091 36 H 3.766376 6.151544 2.192005 3.379523 3.649040 37 H 2.418923 9.354845 7.662553 5.199135 5.118009 38 H 4.382275 11.125891 8.782265 7.131095 7.081379 39 H 6.740670 13.147272 10.446370 9.416147 9.348613 40 H 7.154198 11.829950 8.235446 9.035283 8.997842 41 H 4.965059 9.503273 5.958903 6.588600 6.579197 42 H 4.860182 6.199271 2.364700 3.300591 4.069527 43 H 3.849152 6.622587 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950913 6.871359 6.001752 0.000000 10 N 15.511854 14.280513 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762247 14.289776 13 C 3.587483 2.428055 1.438852 4.647085 12.070943 14 C 4.254575 3.351780 2.457264 3.772902 11.363025 15 C 4.241031 3.171698 2.843942 4.690286 12.118148 16 C 4.074308 3.663097 3.397322 5.663935 13.037250 17 C 4.670687 4.212188 4.344181 6.740560 13.897777 18 C 5.385081 4.399610 4.830113 6.991420 13.896748 19 C 5.482842 3.973520 4.438304 6.251322 13.069944 20 C 4.930473 3.316068 3.464345 5.098641 12.192531 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681405 5.786433 4.822586 1.342798 8.896293 23 C 8.425438 7.919164 6.780231 2.307138 7.766790 24 C 8.821520 7.957398 6.966793 1.337074 6.853488 25 C 10.242471 9.258894 8.327397 2.434611 5.384532 26 C 11.234409 10.409263 9.393174 3.711242 4.830690 27 C 12.554664 11.630490 10.662980 4.853914 3.507131 28 C 12.962592 11.822417 10.977277 5.054604 2.592736 29 C 12.121269 10.830008 10.087925 4.215167 3.508693 30 C 10.751379 9.512084 8.739261 2.830719 4.830510 31 C 14.366519 13.171630 12.358852 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570263 14.008894 34 H 3.911430 4.066825 3.542035 5.856375 13.249543 35 H 6.165954 5.274200 5.823965 7.946897 14.635943 36 H 6.195396 4.693339 4.159588 2.551415 9.719247 37 H 9.158191 8.824520 7.630721 3.342841 7.697699 38 H 11.077409 10.458785 9.351425 4.067985 5.631121 39 H 13.352142 12.528391 11.510757 5.817613 3.488068 40 H 12.624316 11.187277 10.554498 4.857403 3.489997 41 H 10.159986 8.781027 8.117457 2.472153 5.650419 42 H 4.212722 2.498674 2.051536 4.723191 11.907702 43 H 4.005157 3.239837 2.080967 4.567050 11.816146 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960789 3.579771 2.535644 1.560331 0.000000 16 C 4.013402 3.662136 3.533746 2.555560 1.397069 17 C 4.390360 4.605456 4.663528 3.827147 2.396801 18 C 4.761292 5.380928 5.049127 4.357651 2.798354 19 C 4.685433 5.302038 4.399898 3.860808 2.428434 20 C 4.268212 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543166 2.560520 3.652886 23 C 8.771003 7.151557 5.577880 4.719283 5.889278 24 C 8.956591 7.576192 5.636777 4.780756 5.808347 25 C 10.314485 9.001568 6.956367 6.149893 7.087221 26 C 11.416211 9.959086 8.046266 7.277188 8.302053 27 C 12.680928 11.285180 9.287795 8.539537 9.501145 28 C 12.946208 11.732358 9.571074 8.826948 9.647828 29 C 11.993243 10.939728 8.682171 7.931214 8.631928 30 C 10.652041 9.568869 7.343497 6.557384 7.297403 31 C 14.317816 13.140989 10.944351 10.222022 11.003209 32 H 1.081528 3.132736 4.448410 5.200619 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989248 34 H 4.211271 3.435698 3.764957 2.778478 2.177673 35 H 5.501776 6.310977 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685069 37 H 9.609928 7.879396 6.488263 5.668369 6.855452 38 H 11.385415 9.783708 8.064688 7.316875 8.440902 39 H 13.546615 12.065758 10.154105 9.425172 10.437443 40 H 12.389362 11.489868 9.157664 8.432475 9.002090 41 H 9.953173 9.035354 6.739092 5.952749 6.552768 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398065 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728660 5.031389 4.311672 3.016705 22 C 4.563094 5.758727 6.182647 5.561409 4.329620 23 C 6.532120 7.764562 8.366104 7.890798 6.708426 24 C 6.644728 7.773835 8.148447 7.503651 6.356750 25 C 7.959624 9.009275 9.268817 8.556538 7.478121 26 C 9.097701 10.192478 10.543569 9.889103 8.792461 27 C 10.328863 11.366426 11.630144 10.927928 9.882718 28 C 10.554121 11.488322 11.586565 10.796950 9.836522 29 C 9.598416 10.460149 10.445960 9.596490 8.687407 30 C 8.264241 9.176974 9.228517 8.403122 7.431696 31 C 11.917752 12.808259 12.847294 12.034529 11.122829 32 H 4.659012 4.741061 4.937796 4.947396 4.799854 33 H 4.002623 5.102694 6.035864 6.007392 5.072397 34 H 1.083584 2.134717 3.403545 3.886690 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381244 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396827 8.638371 9.317944 8.909779 7.740025 38 H 9.147334 10.311530 10.795891 10.225020 9.083897 39 H 11.220870 12.287410 12.610001 11.943580 10.882180 40 H 10.006667 10.767889 10.616743 9.708836 8.895188 41 H 7.577932 8.413620 8.353648 7.467087 6.545475 42 H 4.047156 4.994237 5.081184 4.178181 2.941211 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222245 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013803 4.724603 3.018605 2.505809 1.402003 27 C 7.213748 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968524 3.755195 2.422232 30 C 5.104695 4.165414 3.793182 2.476342 1.402934 31 C 8.789213 7.742402 6.617682 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258542 6.615673 7.218700 8.667057 34 H 3.902509 4.656014 6.332085 6.671598 8.048875 35 H 6.077657 7.197448 9.342251 9.095474 10.163674 36 H 1.084729 2.090552 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192675 4.836609 2.714706 2.745028 2.168141 39 H 8.148340 6.872891 5.059976 4.653389 3.406665 40 H 6.957386 6.195746 5.915165 4.625267 3.407902 41 H 4.479249 3.779459 4.067036 2.667048 2.150892 42 H 2.683730 3.844826 6.018356 5.834052 7.026514 43 H 2.807704 3.485156 5.165451 5.367754 6.687009 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408564 13.654667 13.866743 12.866711 11.541209 33 H 9.511123 10.867271 11.431670 10.748720 9.377167 34 H 9.074214 10.359419 10.722535 9.878783 8.525083 35 H 11.442639 12.489495 12.391760 11.227112 10.057537 36 H 6.242349 7.315904 7.307090 6.222034 4.923227 37 H 2.882107 4.213782 5.257475 5.297866 4.309589 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195421 9.350637 9.489288 8.506254 7.223148 43 H 7.652311 8.913440 9.310313 8.542261 7.219759 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852150 4.165194 0.000000 34 H 12.112686 4.939347 3.522755 0.000000 35 H 13.614121 5.502499 6.990154 4.269307 0.000000 36 H 8.624417 6.675389 5.406657 4.531693 5.891597 37 H 6.588725 10.657344 7.237534 7.089500 10.281853 38 H 4.579076 12.411727 9.230574 8.997893 11.724214 39 H 2.671528 14.541415 11.582228 11.184845 13.475252 40 H 2.673431 13.209123 11.385913 10.386336 11.338242 41 H 4.595686 10.793452 8.954226 7.951962 9.161621 42 H 10.813015 4.593839 3.831037 4.508139 6.114881 43 H 10.687081 5.155831 2.775994 4.419579 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592404 2.217714 0.000000 39 H 8.315409 4.660125 2.455900 0.000000 40 H 6.552556 6.323058 4.965310 4.308327 0.000000 41 H 4.121710 4.793249 4.305498 4.963714 2.482560 42 H 2.687707 6.989968 8.340551 10.266209 8.872800 43 H 3.385898 5.986701 7.573374 9.713223 9.105324 41 42 43 41 H 0.000000 42 H 6.523212 0.000000 43 H 6.749139 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400439 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652724338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205066871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= -0.000011 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2975 2943. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 5 cycles NFock= 5 Conv=0.99D-09 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000390 -0.000000128 -0.000000323 2 9 -0.000000084 0.000001175 0.000000008 3 9 0.000000378 0.000000086 0.000000272 4 8 -0.000000310 0.000000135 -0.000000234 5 1 -0.000000353 0.000000350 -0.000000242 6 7 -0.000000303 0.000000237 -0.000000211 7 7 0.000000069 0.000000114 0.000000053 8 7 -0.000000104 -0.000000004 -0.000000065 9 7 0.000000030 -0.000000200 0.000000071 10 7 0.000000370 -0.000000827 0.000000239 11 6 -0.000000068 0.000000233 -0.000000044 12 6 -0.000000322 0.000000087 -0.000000239 13 6 -0.000000027 -0.000000130 -0.000000047 14 6 -0.000000064 0.000000071 -0.000000049 15 6 0.000000062 0.000000486 0.000000062 16 6 -0.000000102 0.000000639 -0.000000049 17 6 0.000000025 0.000000882 0.000000062 18 6 0.000000310 0.000000960 0.000000282 19 6 0.000000459 0.000000544 0.000000415 20 6 0.000000355 0.000000518 0.000000283 21 6 0.000000047 0.000000007 0.000000003 22 6 -0.000000081 -0.000000120 -0.000000061 23 6 -0.000000360 -0.000000217 -0.000000251 24 6 -0.000000114 -0.000000316 -0.000000058 25 6 0.000000001 -0.000000407 -0.000000057 26 6 -0.000000150 -0.000000522 -0.000000168 27 6 -0.000000047 -0.000000684 -0.000000089 28 6 0.000000196 -0.000000631 0.000000085 29 6 0.000000342 -0.000000479 0.000000189 30 6 0.000000241 -0.000000414 0.000000160 31 6 0.000000276 -0.000000722 0.000000221 32 1 0.000000018 0.000000334 0.000000035 33 1 -0.000000485 0.000000040 -0.000000360 34 1 -0.000000270 0.000000656 -0.000000165 35 1 0.000000363 0.000001135 0.000000336 36 1 0.000000233 0.000000003 0.000000176 37 1 -0.000000502 -0.000000319 -0.000000401 38 1 -0.000000350 -0.000000562 -0.000000287 39 1 -0.000000177 -0.000000753 -0.000000165 40 1 0.000000531 -0.000000473 0.000000376 41 1 0.000000356 -0.000000282 0.000000254 42 1 0.000000151 -0.000000187 0.000000108 43 1 -0.000000152 -0.000000314 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000015 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 60 DE= -2.73D-11 DEPred=-4.42D-12 R= 6.17D+00 Trust test= 6.17D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00298 0.00549 0.00670 0.01111 Eigenvalues --- 0.01284 0.01456 0.01568 0.01589 0.01797 Eigenvalues --- 0.01831 0.01858 0.01877 0.02018 0.02062 Eigenvalues --- 0.02094 0.02114 0.02128 0.02132 0.02167 Eigenvalues --- 0.02169 0.02184 0.02197 0.02203 0.02249 Eigenvalues --- 0.02283 0.02360 0.02440 0.02452 0.02476 Eigenvalues --- 0.02585 0.04012 0.04643 0.05401 0.05527 Eigenvalues --- 0.05712 0.06567 0.06614 0.07340 0.07369 Eigenvalues --- 0.07844 0.08444 0.09183 0.11748 0.12818 Eigenvalues --- 0.15218 0.15613 0.15854 0.15902 0.15973 Eigenvalues --- 0.15999 0.16003 0.16007 0.16026 0.16089 Eigenvalues --- 0.16133 0.16649 0.18946 0.21201 0.22014 Eigenvalues --- 0.22941 0.23077 0.23425 0.23710 0.23905 Eigenvalues --- 0.24082 0.24534 0.24758 0.24879 0.24973 Eigenvalues --- 0.25084 0.25608 0.25891 0.25997 0.26354 Eigenvalues --- 0.27062 0.29631 0.32488 0.33995 0.34391 Eigenvalues --- 0.34563 0.34911 0.35017 0.35278 0.35296 Eigenvalues --- 0.35312 0.35389 0.35431 0.35589 0.35772 Eigenvalues --- 0.35906 0.36125 0.36431 0.37250 0.40238 Eigenvalues --- 0.40985 0.41402 0.41512 0.41754 0.42355 Eigenvalues --- 0.43598 0.43838 0.44741 0.44763 0.45436 Eigenvalues --- 0.45892 0.46423 0.46599 0.47002 0.48406 Eigenvalues --- 0.48631 0.51473 0.52229 0.52520 0.53064 Eigenvalues --- 0.53659 0.54119 0.55117 0.56462 0.57456 Eigenvalues --- 0.60010 0.67435 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.73223964D-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: 0.88642 0.11358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 -0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 0.00000 0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 -0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 -0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 -0.00000 -0.00000 -0.00000 -0.00000 1.82755 R6 2.66601 0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 0.00000 0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 -0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 -0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 -0.00000 0.00000 -0.00000 2.53752 R14 2.52670 -0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 0.00000 -0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R22 2.79013 0.00000 -0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 -0.00000 0.00000 0.00000 2.62395 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 0.00000 0.00000 0.00000 0.00000 2.64152 R28 2.61781 -0.00000 -0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 0.00000 -0.00000 0.00000 0.00000 2.06104 R30 2.58848 -0.00000 -0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65699 -0.00000 -0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R35 2.77641 -0.00000 0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 0.00000 -0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 -0.00000 -0.00000 0.00000 -0.00000 2.05012 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61848 -0.00000 -0.00000 -0.00000 -0.00000 2.61848 R45 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55085 -0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 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1.95601 A23 1.95951 -0.00000 0.00000 0.00000 0.00000 1.95951 A24 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 -0.00000 0.00000 0.00000 0.00000 1.93891 A26 1.87548 0.00000 -0.00000 -0.00000 -0.00000 1.87548 A27 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 -0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A30 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 0.00000 0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 0.00000 -0.00000 -0.00000 -0.00000 2.07540 A33 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A35 2.12653 -0.00000 -0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 A38 2.14293 0.00000 0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A40 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 A41 2.08976 0.00000 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2.10860 A60 2.07085 -0.00000 -0.00000 -0.00000 -0.00000 2.07085 A61 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A63 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 -0.00000 -0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A66 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A67 2.08675 -0.00000 0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A69 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A70 2.10483 0.00000 0.00000 0.00000 0.00000 2.10483 A71 2.07933 0.00000 -0.00000 0.00000 0.00000 2.07933 A72 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D2 3.07564 0.00000 0.00000 0.00000 0.00000 3.07564 D3 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D4 3.13051 -0.00000 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0.00000 0.00000 -3.12093 D41 1.93261 0.00000 0.00000 0.00000 0.00000 1.93261 D42 -1.10336 0.00000 0.00000 0.00000 0.00000 -1.10336 D43 -2.24560 0.00000 0.00000 0.00000 0.00000 -2.24560 D44 1.00162 0.00000 0.00000 0.00000 0.00000 1.00162 D45 0.14456 -0.00000 -0.00000 -0.00000 -0.00000 0.14456 D46 -3.00573 -0.00000 -0.00000 -0.00000 -0.00000 -3.00573 D47 -1.89589 -0.00000 -0.00000 -0.00000 -0.00000 -1.89589 D48 1.23700 -0.00000 -0.00000 -0.00000 -0.00000 1.23700 D49 2.30306 -0.00000 -0.00000 -0.00000 -0.00000 2.30306 D50 -0.84723 0.00000 -0.00000 -0.00000 -0.00000 -0.84723 D51 -3.06587 -0.00000 -0.00000 -0.00000 -0.00000 -3.06587 D52 0.01332 -0.00000 -0.00000 -0.00000 -0.00000 0.01332 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05303 -0.00000 -0.00000 -0.00000 -0.00000 3.05303 D55 0.01775 0.00000 0.00000 0.00000 0.00000 0.01775 D56 3.10878 0.00000 0.00000 0.00000 0.00000 3.10878 D57 -3.01934 0.00000 0.00000 0.00000 0.00000 -3.01934 D58 0.07169 0.00000 0.00000 0.00000 0.00000 0.07169 D59 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 0.00000 -0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 0.00000 0.00000 0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 -0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 0.00000 0.00000 0.00000 0.07897 D65 0.08004 -0.00000 0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 0.00000 -0.00000 0.00000 0.00000 -0.03511 D68 3.06190 -0.00000 -0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 -0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 -0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 0.00000 0.00000 0.06241 D72 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D73 -3.07062 -0.00000 -0.00000 0.00000 0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00560 0.00000 -0.00000 -0.00000 -0.00000 0.00560 D76 3.13506 -0.00000 0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 0.00000 -0.00000 0.00000 -0.00000 -3.12234 D78 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D79 -3.01308 -0.00000 -0.00000 -0.00000 -0.00000 -3.01308 D80 0.12589 -0.00000 -0.00000 0.00000 -0.00000 0.12588 D81 0.14129 -0.00000 -0.00000 0.00000 -0.00000 0.14129 D82 -3.00293 -0.00000 -0.00000 0.00000 -0.00000 -3.00293 D83 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D84 0.01133 -0.00000 -0.00000 0.00000 -0.00000 0.01133 D85 0.00356 0.00000 -0.00000 0.00000 -0.00000 0.00356 D86 -3.12763 -0.00000 -0.00000 -0.00000 -0.00000 -3.12763 D87 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D94 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 0.00000 0.00000 0.00000 0.00000 3.13712 D98 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D99 0.00119 0.00000 -0.00000 0.00000 0.00000 0.00119 D100 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D101 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 -0.00000 0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.609742D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180957 5.337365 7.760748 2 9 0 -0.066040 7.398046 1.235340 3 9 0 2.942145 10.139561 4.857016 4 8 0 2.666531 5.910046 5.075316 5 1 0 1.718433 5.731043 5.009364 6 7 0 4.865236 6.191039 1.580666 7 7 0 4.824045 8.209592 2.602579 8 7 0 4.673333 7.214964 3.505135 9 7 0 1.850563 7.717912 8.777709 10 7 0 -0.032894 9.146870 15.999023 11 6 0 4.938488 7.543799 1.468216 12 6 0 4.689358 6.023484 2.878714 13 6 0 4.376277 7.505359 4.882713 14 6 0 2.866133 7.303583 5.167759 15 6 0 2.033761 8.086841 4.105546 16 6 0 1.298554 7.379805 3.150887 17 6 0 0.637127 8.089835 2.157711 18 6 0 0.641455 9.487224 2.122821 19 6 0 1.402874 10.180586 3.049374 20 6 0 2.095902 9.476669 3.998304 21 6 0 2.500623 7.834315 6.496180 22 6 0 2.165103 7.109388 7.622776 23 6 0 1.772504 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203101 6.432968 12.198679 27 6 0 0.863921 6.900468 13.459462 28 6 0 0.600378 8.264753 13.644641 29 6 0 0.679493 9.154792 12.563420 30 6 0 1.019005 8.676803 11.307928 31 6 0 0.251185 8.751054 14.943066 32 1 0 5.088389 8.053115 0.525970 33 1 0 4.570758 5.088810 3.405863 34 1 0 1.273470 6.296803 3.125760 35 1 0 0.008765 9.985275 1.387175 36 1 0 2.498173 8.912172 6.618065 37 1 0 1.633464 4.615553 10.003609 38 1 0 1.414536 5.376070 12.075308 39 1 0 0.805130 6.217808 14.300515 40 1 0 0.474130 10.209544 12.713642 41 1 0 1.082796 9.354781 10.463750 42 1 0 4.666257 8.535878 5.074827 43 1 0 4.940721 6.833357 5.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202524 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791724 5.088576 5.479377 4.138337 4.676530 7 N 6.468563 5.142070 3.514088 4.007145 4.645498 8 N 5.277079 5.258055 3.657576 2.862785 3.632652 9 N 2.609669 7.788647 4.735797 4.200226 4.262104 10 N 9.342518 14.866937 11.575000 11.708600 11.640774 11 C 7.215835 5.012063 4.712465 4.565315 5.118063 12 C 5.531464 5.215737 4.889635 2.988270 3.667641 13 C 4.219326 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576219 3.622387 2.367177 2.465621 2.542853 16 C 5.118692 2.351972 3.637103 2.781183 2.519653 17 C 6.430671 1.350475 4.098869 4.169218 3.855522 18 C 7.167817 2.377569 3.632428 5.061063 4.858076 19 C 6.801415 3.631935 2.374575 4.892728 4.872328 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869798 2.862858 2.397747 2.691876 22 C 1.777457 6.772051 4.175545 2.859967 2.988189 23 C 1.683961 8.570495 6.593094 4.422903 4.384275 24 C 2.564014 8.716138 6.055160 4.890627 4.884286 25 C 3.991215 9.966873 7.060201 6.348574 6.317700 26 C 4.674589 11.078668 8.406136 7.290911 7.241858 27 C 6.054190 12.269538 9.424055 8.632743 8.573325 28 C 6.759292 12.457369 9.285534 9.123978 9.068503 29 C 6.316075 11.487705 8.091849 8.399310 8.358541 30 C 5.008439 10.211247 6.888570 7.015322 6.988463 31 C 8.183091 13.777990 10.530794 10.548826 10.485786 32 H 8.256541 5.244088 5.264749 5.581639 6.070375 33 H 4.973725 5.616373 5.501665 2.662251 3.334581 34 H 4.819457 2.565290 4.533047 2.427131 2.016443 35 H 8.181926 2.592759 4.546242 6.105211 5.843091 36 H 3.766376 6.151543 2.192006 3.379523 3.649040 37 H 2.418923 9.354844 7.662553 5.199136 5.118009 38 H 4.382275 11.125889 8.782265 7.131095 7.081379 39 H 6.740670 13.147270 10.446370 9.416148 9.348612 40 H 7.154198 11.829950 8.235446 9.035283 8.997842 41 H 4.965059 9.503273 5.958903 6.588600 6.579197 42 H 4.860182 6.199271 2.364700 3.300591 4.069527 43 H 3.849153 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950913 6.871360 6.001752 0.000000 10 N 15.511855 14.280514 13.489925 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441141 12 C 1.320581 2.207592 1.346211 6.762248 14.289777 13 C 3.587483 2.428055 1.438852 4.647086 12.070944 14 C 4.254575 3.351780 2.457264 3.772902 11.363025 15 C 4.241031 3.171698 2.843942 4.690285 12.118148 16 C 4.074308 3.663097 3.397322 5.663935 13.037249 17 C 4.670687 4.212189 4.344181 6.740559 13.897776 18 C 5.385081 4.399610 4.830113 6.991419 13.896746 19 C 5.482841 3.973520 4.438304 6.251321 13.069943 20 C 4.930472 3.316067 3.464344 5.098641 12.192530 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681405 5.786433 4.822586 1.342798 8.896293 23 C 8.425438 7.919164 6.780232 2.307138 7.766790 24 C 8.821520 7.957398 6.966793 1.337074 6.853488 25 C 10.242471 9.258895 8.327397 2.434611 5.384532 26 C 11.234409 10.409263 9.393175 3.711242 4.830690 27 C 12.554665 11.630490 10.662981 4.853914 3.507131 28 C 12.962592 11.822417 10.977277 5.054604 2.592736 29 C 12.121269 10.830008 10.087925 4.215167 3.508693 30 C 10.751379 9.512083 8.739261 2.830719 4.830510 31 C 14.366519 13.171631 12.358853 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008895 34 H 3.911430 4.066825 3.542035 5.856374 13.249542 35 H 6.165954 5.274200 5.823966 7.946896 14.635941 36 H 6.195396 4.693338 4.159588 2.551415 9.719247 37 H 9.158191 8.824521 7.630721 3.342841 7.697699 38 H 11.077410 10.458786 9.351426 4.067985 5.631121 39 H 13.352143 12.528392 11.510758 5.817613 3.488068 40 H 12.624315 11.187277 10.554498 4.857403 3.489997 41 H 10.159985 8.781026 8.117457 2.472153 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907703 43 H 4.005157 3.239837 2.080967 4.567050 11.816147 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535644 1.560331 0.000000 16 C 4.013402 3.662136 3.533747 2.555560 1.397069 17 C 4.390360 4.605456 4.663528 3.827147 2.396801 18 C 4.761292 5.380928 5.049127 4.357651 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268211 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476473 2.448848 22 C 6.764539 5.482443 3.543166 2.560520 3.652886 23 C 8.771003 7.151558 5.577881 4.719283 5.889278 24 C 8.956591 7.576192 5.636778 4.780756 5.808347 25 C 10.314486 9.001569 6.956368 6.149893 7.087221 26 C 11.416212 9.959087 8.046267 7.277188 8.302053 27 C 12.680928 11.285181 9.287796 8.539537 9.501144 28 C 12.946208 11.732359 9.571075 8.826948 9.647827 29 C 11.993243 10.939728 8.682171 7.931214 8.631928 30 C 10.652041 9.568869 7.343497 6.557384 7.297403 31 C 14.317816 13.140990 10.944352 10.222023 11.003208 32 H 1.081528 3.132736 4.448410 5.200619 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989248 34 H 4.211271 3.435699 3.764957 2.778478 2.177673 35 H 5.501776 6.310977 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685069 37 H 9.609929 7.879396 6.488264 5.668369 6.855451 38 H 11.385416 9.783709 8.064689 7.316876 8.440902 39 H 13.546615 12.065759 10.154106 9.425172 10.437442 40 H 12.389362 11.489868 9.157664 8.432474 9.002090 41 H 9.953173 9.035353 6.739091 5.952749 6.552768 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398473 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728659 5.031389 4.311672 3.016705 22 C 4.563094 5.758727 6.182646 5.561409 4.329620 23 C 6.532120 7.764562 8.366103 7.890797 6.708425 24 C 6.644728 7.773834 8.148446 7.503651 6.356750 25 C 7.959623 9.009274 9.268816 8.556538 7.478121 26 C 9.097700 10.192476 10.543568 9.889102 8.792460 27 C 10.328862 11.366425 11.630143 10.927927 9.882717 28 C 10.554120 11.488321 11.586564 10.796949 9.836522 29 C 9.598416 10.460148 10.445959 9.596489 8.687406 30 C 8.264241 9.176974 9.228517 8.403121 7.431696 31 C 11.917751 12.808258 12.847293 12.034528 11.122829 32 H 4.659011 4.741061 4.937795 4.947396 4.799853 33 H 4.002623 5.102694 6.035865 6.007392 5.072397 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396827 8.638370 9.317943 8.909778 7.740025 38 H 9.147333 10.311529 10.795890 10.225019 9.083897 39 H 11.220869 12.287409 12.610000 11.943579 10.882179 40 H 10.006666 10.767888 10.616742 9.708835 8.895187 41 H 7.577932 8.413620 8.353647 7.467087 6.545475 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222245 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013804 4.724603 3.018605 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968524 3.755195 2.422232 30 C 5.104694 4.165414 3.793182 2.476342 1.402934 31 C 8.789213 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258542 6.615674 7.218701 8.667057 34 H 3.902509 4.656013 6.332084 6.671597 8.048874 35 H 6.077657 7.197447 9.342250 9.095473 10.163673 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192676 4.836609 2.714706 2.745028 2.168141 39 H 8.148340 6.872891 5.059976 4.653389 3.406665 40 H 6.957386 6.195746 5.915165 4.625267 3.407902 41 H 4.479249 3.779459 4.067036 2.667048 2.150892 42 H 2.683730 3.844826 6.018357 5.834053 7.026514 43 H 2.807704 3.485156 5.165452 5.367755 6.687010 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408565 13.654668 13.866744 12.866711 11.541209 33 H 9.511124 10.867272 11.431671 10.748720 9.377168 34 H 9.074213 10.359418 10.722534 9.878782 8.525082 35 H 11.442637 12.489493 12.391759 11.227111 10.057536 36 H 6.242349 7.315904 7.307090 6.222034 4.923227 37 H 2.882107 4.213782 5.257475 5.297866 4.309589 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195422 9.350638 9.489289 8.506254 7.223147 43 H 7.652313 8.913442 9.310314 8.542262 7.219759 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852151 4.165194 0.000000 34 H 12.112685 4.939347 3.522756 0.000000 35 H 13.614120 5.502499 6.990154 4.269308 0.000000 36 H 8.624417 6.675389 5.406657 4.531693 5.891597 37 H 6.588725 10.657344 7.237535 7.089499 10.281853 38 H 4.579076 12.411728 9.230576 8.997892 11.724213 39 H 2.671528 14.541415 11.582229 11.184844 13.475250 40 H 2.673431 13.209122 11.385913 10.386335 11.338241 41 H 4.595686 10.793451 8.954225 7.951961 9.161621 42 H 10.813015 4.593839 3.831037 4.508140 6.114881 43 H 10.687082 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592404 2.217714 0.000000 39 H 8.315410 4.660125 2.455900 0.000000 40 H 6.552556 6.323058 4.965310 4.308327 0.000000 41 H 4.121710 4.793249 4.305498 4.963714 2.482560 42 H 2.687707 6.989969 8.340553 10.266210 8.872800 43 H 3.385898 5.986702 7.573377 9.713225 9.105324 41 42 43 41 H 0.000000 42 H 6.523211 0.000000 43 H 6.749139 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400439 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652787596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205130125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3194 1059. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000391 -0.000000140 -0.000000339 2 9 -0.000000073 0.000001176 0.000000001 3 9 0.000000464 0.000000160 0.000000382 4 8 -0.000000308 0.000000166 -0.000000224 5 1 -0.000000369 0.000000329 -0.000000248 6 7 -0.000000290 0.000000229 -0.000000215 7 7 0.000000074 0.000000102 0.000000049 8 7 -0.000000117 0.000000018 -0.000000080 9 7 0.000000036 -0.000000142 0.000000006 10 7 0.000000397 -0.000000842 0.000000220 11 6 -0.000000040 0.000000237 -0.000000020 12 6 -0.000000341 0.000000083 -0.000000245 13 6 -0.000000050 -0.000000133 -0.000000028 14 6 -0.000000051 0.000000127 -0.000000107 15 6 0.000000017 0.000000394 0.000000036 16 6 -0.000000069 0.000000684 -0.000000015 17 6 0.000000075 0.000000987 0.000000114 18 6 0.000000350 0.000000991 0.000000330 19 6 0.000000381 0.000000409 0.000000310 20 6 0.000000231 0.000000456 0.000000182 21 6 0.000000048 0.000000002 -0.000000003 22 6 -0.000000093 -0.000000102 -0.000000036 23 6 -0.000000354 -0.000000291 -0.000000245 24 6 -0.000000097 -0.000000308 -0.000000089 25 6 -0.000000017 -0.000000407 -0.000000005 26 6 -0.000000130 -0.000000542 -0.000000134 27 6 -0.000000019 -0.000000667 -0.000000078 28 6 0.000000197 -0.000000635 0.000000086 29 6 0.000000310 -0.000000482 0.000000209 30 6 0.000000208 -0.000000383 0.000000143 31 6 0.000000260 -0.000000711 0.000000235 32 1 0.000000027 0.000000334 0.000000033 33 1 -0.000000490 0.000000039 -0.000000360 34 1 -0.000000268 0.000000675 -0.000000163 35 1 0.000000393 0.000001112 0.000000358 36 1 0.000000231 0.000000002 0.000000181 37 1 -0.000000504 -0.000000339 -0.000000383 38 1 -0.000000326 -0.000000560 -0.000000288 39 1 -0.000000151 -0.000000749 -0.000000160 40 1 0.000000511 -0.000000478 0.000000371 41 1 0.000000333 -0.000000286 0.000000242 42 1 0.000000153 -0.000000200 0.000000104 43 1 -0.000000148 -0.000000317 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000351 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 0.000000044 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 61 Trust test= 0.00D+00 RLast= 3.04D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00036 0.00300 0.00550 0.00692 0.01100 Eigenvalues --- 0.01283 0.01449 0.01547 0.01587 0.01794 Eigenvalues --- 0.01799 0.01835 0.01926 0.02015 0.02062 Eigenvalues --- 0.02088 0.02115 0.02128 0.02132 0.02167 Eigenvalues --- 0.02168 0.02180 0.02197 0.02203 0.02234 Eigenvalues --- 0.02280 0.02357 0.02440 0.02454 0.02478 Eigenvalues --- 0.02585 0.04010 0.04637 0.05398 0.05508 Eigenvalues --- 0.05711 0.06546 0.06654 0.07322 0.07372 Eigenvalues --- 0.07831 0.08444 0.09178 0.11763 0.12791 Eigenvalues --- 0.15157 0.15587 0.15853 0.15906 0.15971 Eigenvalues --- 0.15998 0.16003 0.16007 0.16026 0.16084 Eigenvalues --- 0.16136 0.16611 0.18792 0.21238 0.22012 Eigenvalues --- 0.22900 0.23049 0.23439 0.23708 0.23930 Eigenvalues --- 0.24087 0.24533 0.24759 0.24908 0.24976 Eigenvalues --- 0.25078 0.25613 0.25891 0.25971 0.26353 Eigenvalues --- 0.27049 0.29635 0.32483 0.33978 0.34392 Eigenvalues --- 0.34543 0.34910 0.35019 0.35277 0.35296 Eigenvalues --- 0.35313 0.35389 0.35423 0.35589 0.35772 Eigenvalues --- 0.35895 0.36125 0.36403 0.37326 0.40184 Eigenvalues --- 0.40996 0.41356 0.41525 0.41762 0.42355 Eigenvalues --- 0.43676 0.43782 0.44716 0.44749 0.45437 Eigenvalues --- 0.45880 0.46452 0.46595 0.46998 0.48434 Eigenvalues --- 0.48579 0.51429 0.52220 0.52544 0.53095 Eigenvalues --- 0.53637 0.54144 0.55121 0.56494 0.57415 Eigenvalues --- 0.59985 0.67270 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.30039436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07367 0.92633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 0.00000 0.00000 3.35891 R2 3.18223 0.00000 -0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 0.00000 0.00000 2.66601 R7 2.56890 0.00000 -0.00000 0.00000 0.00000 2.56890 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 -0.00000 -0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 0.00000 -0.00000 0.00000 0.00000 2.54397 R12 2.71904 0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 0.00000 -0.00000 0.00000 0.00000 2.52670 R15 2.19763 -0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 0.00000 -0.00000 0.00000 0.00000 2.05535 R20 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 -0.00000 0.00000 0.00000 2.94860 R22 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R23 2.64008 -0.00000 -0.00000 0.00000 0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 -0.00000 0.00000 0.00000 2.62395 R26 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64152 -0.00000 -0.00000 0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 -0.00000 0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 -0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65699 0.00000 0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R35 2.77641 0.00000 0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R42 2.65065 0.00000 -0.00000 0.00000 0.00000 2.65065 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 0.00000 -0.00000 0.00000 2.61848 R45 2.05037 0.00000 -0.00000 0.00000 0.00000 2.05037 R46 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 -0.00000 -0.00000 1.55085 A2 1.90287 0.00000 0.00000 -0.00000 -0.00000 1.90287 A3 1.78723 -0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A6 2.11048 0.00000 0.00000 -0.00000 -0.00000 2.11048 A7 2.24797 -0.00000 0.00000 0.00000 0.00000 2.24797 A8 1.95547 -0.00000 -0.00000 0.00000 -0.00000 1.95547 A9 2.01094 0.00000 0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 -0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 -0.00000 -0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 -0.00000 0.00000 0.00000 1.88104 A17 1.91700 -0.00000 -0.00000 0.00000 0.00000 1.91700 A18 1.92903 0.00000 0.00000 -0.00000 -0.00000 1.92903 A19 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A20 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A21 1.82800 -0.00000 -0.00000 -0.00000 -0.00000 1.82800 A22 1.95601 0.00000 -0.00000 -0.00000 -0.00000 1.95601 A23 1.95951 0.00000 -0.00000 0.00000 -0.00000 1.95951 A24 1.90625 0.00000 0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 -0.00000 -0.00000 -0.00000 -0.00000 1.93891 A26 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 -0.00000 -0.00000 0.00000 0.00000 2.06576 A30 2.07220 -0.00000 -0.00000 0.00000 0.00000 2.07220 A31 2.13393 0.00000 0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A33 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 A34 2.09054 -0.00000 -0.00000 0.00000 -0.00000 2.09054 A35 2.12653 0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 0.00000 -0.00000 0.00000 0.00000 2.06184 A38 2.14293 0.00000 -0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 -0.00000 0.00000 0.00000 2.07629 A40 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 A41 2.08976 0.00000 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2.10860 A60 2.07085 -0.00000 0.00000 -0.00000 0.00000 2.07085 A61 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 0.00000 -0.00000 0.00000 0.00000 2.10129 A63 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A64 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A65 2.09082 -0.00000 -0.00000 0.00000 -0.00000 2.09082 A66 2.09205 0.00000 -0.00000 0.00000 0.00000 2.09205 A67 2.08675 -0.00000 0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A69 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A70 2.10483 -0.00000 -0.00000 0.00000 0.00000 2.10483 A71 2.07933 0.00000 -0.00000 0.00000 -0.00000 2.07933 A72 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 A74 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D2 3.07564 -0.00000 -0.00000 -0.00000 -0.00000 3.07564 D3 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D4 3.13051 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-0.00000 0.00000 -0.00000 -3.12093 D41 1.93261 -0.00000 -0.00000 -0.00000 -0.00000 1.93261 D42 -1.10336 0.00000 -0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 -0.00000 -0.00000 -0.00000 -2.24560 D44 1.00162 -0.00000 -0.00000 -0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 0.00000 0.00000 0.14456 D46 -3.00573 0.00000 0.00000 0.00000 0.00000 -3.00573 D47 -1.89589 0.00000 0.00000 0.00000 0.00000 -1.89589 D48 1.23700 0.00000 0.00000 0.00000 0.00000 1.23700 D49 2.30306 0.00000 0.00000 0.00000 0.00000 2.30306 D50 -0.84723 0.00000 0.00000 0.00000 0.00000 -0.84723 D51 -3.06587 0.00000 0.00000 0.00000 0.00000 -3.06587 D52 0.01332 0.00000 0.00000 0.00000 0.00000 0.01332 D53 -0.02616 0.00000 -0.00000 0.00000 -0.00000 -0.02616 D54 3.05303 -0.00000 0.00000 -0.00000 -0.00000 3.05303 D55 0.01775 -0.00000 -0.00000 -0.00000 -0.00000 0.01775 D56 3.10878 -0.00000 -0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 -0.00000 -0.00000 0.00000 0.00000 -3.01934 D58 0.07169 -0.00000 -0.00000 0.00000 -0.00000 0.07169 D59 3.13627 -0.00000 0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 0.00000 -0.00000 0.00000 -0.04828 D61 0.05496 0.00000 -0.00000 0.00000 0.00000 0.05496 D62 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 0.00000 -0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 0.00000 -0.00000 0.00000 -0.00000 0.07897 D65 0.08004 -0.00000 -0.00000 -0.00000 -0.00000 0.08004 D66 -3.01905 -0.00000 -0.00000 0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 -0.00000 0.00000 0.00000 -0.03511 D68 3.06190 0.00000 0.00000 -0.00000 0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 0.00000 -0.00000 0.00000 -0.04044 D71 0.06241 0.00000 -0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 -0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 0.00000 -0.00000 -0.00000 -0.00000 0.00852 D75 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D77 -3.12234 -0.00000 0.00000 0.00000 0.00000 -3.12234 D78 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01308 0.00000 0.00000 -0.00000 0.00000 -3.01308 D80 0.12588 0.00000 0.00000 -0.00000 0.00000 0.12588 D81 0.14129 0.00000 0.00000 -0.00000 0.00000 0.14129 D82 -3.00293 0.00000 0.00000 -0.00000 0.00000 -3.00293 D83 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 0.00000 -0.00000 -0.00000 0.01133 D85 0.00356 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D86 -3.12763 0.00000 0.00000 -0.00000 0.00000 -3.12763 D87 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D88 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D89 -0.00333 0.00000 -0.00000 0.00000 0.00000 -0.00333 D90 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.12997 -0.00000 -0.00000 0.00000 -0.00000 3.12997 D94 -0.00809 -0.00000 -0.00000 0.00000 -0.00000 -0.00809 D95 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 -0.00000 -0.00000 0.00000 -0.00000 3.13712 D98 -0.00280 0.00000 -0.00000 0.00000 0.00000 -0.00280 D99 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D101 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.605933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180956 5.337365 7.760748 2 9 0 -0.066038 7.398047 1.235337 3 9 0 2.942143 10.139561 4.857016 4 8 0 2.666529 5.910046 5.075315 5 1 0 1.718431 5.731044 5.009364 6 7 0 4.865237 6.191038 1.580668 7 7 0 4.824046 8.209592 2.602580 8 7 0 4.673333 7.214964 3.505136 9 7 0 1.850561 7.717912 8.777709 10 7 0 -0.032891 9.146870 15.999024 11 6 0 4.938489 7.543798 1.468218 12 6 0 4.689358 6.023483 2.878715 13 6 0 4.376276 7.505359 4.882714 14 6 0 2.866131 7.303583 5.167759 15 6 0 2.033760 8.086841 4.105545 16 6 0 1.298554 7.379806 3.150885 17 6 0 0.637129 8.089836 2.157708 18 6 0 0.641457 9.487224 2.122819 19 6 0 1.402874 10.180587 3.049372 20 6 0 2.095901 9.476670 3.998303 21 6 0 2.500621 7.834315 6.496179 22 6 0 2.165101 7.109388 7.622776 23 6 0 1.772504 5.494021 9.386894 24 6 0 1.638495 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110215 26 6 0 1.203103 6.432968 12.198679 27 6 0 0.863924 6.900468 13.459463 28 6 0 0.600379 8.264753 13.644642 29 6 0 0.679492 9.154792 12.563420 30 6 0 1.019003 8.676802 11.307929 31 6 0 0.251187 8.751053 14.943067 32 1 0 5.088391 8.053114 0.525971 33 1 0 4.570757 5.088809 3.405865 34 1 0 1.273471 6.296803 3.125758 35 1 0 0.008768 9.985276 1.387171 36 1 0 2.498170 8.912172 6.618064 37 1 0 1.633464 4.615553 10.003609 38 1 0 1.414539 5.376070 12.075309 39 1 0 0.805135 6.217808 14.300516 40 1 0 0.474128 10.209543 12.713642 41 1 0 1.082793 9.354780 10.463750 42 1 0 4.666256 8.535878 5.074828 43 1 0 4.940719 6.833357 5.533264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202526 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495165 4.577741 0.967099 0.000000 6 N 6.791724 5.088575 5.479378 4.138337 4.676531 7 N 6.468562 5.142069 3.514089 4.007145 4.645498 8 N 5.277078 5.258055 3.657577 2.862785 3.632653 9 N 2.609669 7.788649 4.735797 4.200227 4.262104 10 N 9.342518 14.866942 11.575000 11.708600 11.640775 11 C 7.215834 5.012062 4.712466 4.565315 5.118063 12 C 5.531463 5.215736 4.889635 2.988270 3.667641 13 C 4.219325 5.748828 2.999403 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576220 3.622387 2.367177 2.465621 2.542853 16 C 5.118694 2.351972 3.637103 2.781183 2.519654 17 C 6.430672 1.350475 4.098869 4.169218 3.855523 18 C 7.167819 2.377569 3.632428 5.061063 4.858077 19 C 6.801416 3.631935 2.374575 4.892728 4.872328 20 C 5.594378 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869798 2.862858 2.397747 2.691875 22 C 1.777457 6.772052 4.175545 2.859967 2.988189 23 C 1.683961 8.570498 6.593094 4.422903 4.384275 24 C 2.564014 8.716141 6.055160 4.890627 4.884286 25 C 3.991215 9.966876 7.060201 6.348574 6.317700 26 C 4.674589 11.078672 8.406136 7.290910 7.241858 27 C 6.054190 12.269543 9.424055 8.632743 8.573325 28 C 6.759292 12.457373 9.285534 9.123978 9.068503 29 C 6.316075 11.487708 8.091849 8.399310 8.358541 30 C 5.008439 10.211251 6.888571 7.015322 6.988463 31 C 8.183091 13.777994 10.530794 10.548826 10.485787 32 H 8.256541 5.244087 5.264750 5.581639 6.070375 33 H 4.973724 5.616372 5.501665 2.662251 3.334582 34 H 4.819458 2.565290 4.533046 2.427131 2.016443 35 H 8.181928 2.592760 4.546242 6.105211 5.843092 36 H 3.766376 6.151544 2.192005 3.379523 3.649039 37 H 2.418923 9.354848 7.662553 5.199136 5.118009 38 H 4.382275 11.125893 8.782265 7.131095 7.081379 39 H 6.740670 13.147274 10.446370 9.416148 9.348613 40 H 7.154198 11.829953 8.235446 9.035283 8.997842 41 H 4.965059 9.503275 5.958904 6.588600 6.579197 42 H 4.860181 6.199270 2.364700 3.300591 4.069527 43 H 3.849151 6.622587 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950913 6.871359 6.001752 0.000000 10 N 15.511854 14.280513 13.489924 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441140 12 C 1.320581 2.207592 1.346211 6.762247 14.289776 13 C 3.587483 2.428055 1.438852 4.647085 12.070943 14 C 4.254575 3.351780 2.457264 3.772902 11.363025 15 C 4.241031 3.171698 2.843942 4.690286 12.118150 16 C 4.074307 3.663096 3.397322 5.663936 13.037252 17 C 4.670686 4.212188 4.344180 6.740561 13.897780 18 C 5.385080 4.399610 4.830113 6.991421 13.896750 19 C 5.482841 3.973520 4.438304 6.251323 13.069946 20 C 4.930473 3.316067 3.464345 5.098641 12.192532 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681405 5.786433 4.822586 1.342798 8.896293 23 C 8.425438 7.919163 6.780231 2.307138 7.766790 24 C 8.821519 7.957397 6.966792 1.337074 6.853488 25 C 10.242470 9.258894 8.327396 2.434611 5.384532 26 C 11.234408 10.409262 9.393174 3.711242 4.830690 27 C 12.554663 11.630489 10.662980 4.853914 3.507131 28 C 12.962592 11.822417 10.977276 5.054604 2.592736 29 C 12.121268 10.830007 10.087924 4.215167 3.508693 30 C 10.751379 9.512083 8.739260 2.830719 4.830510 31 C 14.366518 13.171630 12.358852 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570263 14.008893 34 H 3.911429 4.066824 3.542034 5.856375 13.249545 35 H 6.165953 5.274199 5.823965 7.946898 14.635946 36 H 6.195397 4.693339 4.159588 2.551416 9.719247 37 H 9.158190 8.824520 7.630720 3.342841 7.697699 38 H 11.077409 10.458784 9.351424 4.067985 5.631121 39 H 13.352142 12.528390 11.510756 5.817613 3.488068 40 H 12.624315 11.187277 10.554497 4.857403 3.489997 41 H 10.159985 8.781027 8.117457 2.472153 5.650419 42 H 4.212722 2.498674 2.051536 4.723191 11.907701 43 H 4.005157 3.239837 2.080967 4.567049 11.816145 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535644 1.560331 0.000000 16 C 4.013401 3.662135 3.533746 2.555560 1.397069 17 C 4.390359 4.605456 4.663527 3.827147 2.396801 18 C 4.761291 5.380928 5.049127 4.357651 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268212 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448849 22 C 6.764539 5.482443 3.543166 2.560520 3.652886 23 C 8.771002 7.151556 5.577880 4.719283 5.889279 24 C 8.956590 7.576191 5.636777 4.780756 5.808348 25 C 10.314485 9.001568 6.956366 6.149893 7.087222 26 C 11.416210 9.959085 8.046266 7.277188 8.302054 27 C 12.680927 11.285179 9.287794 8.539537 9.501146 28 C 12.946207 11.732358 9.571074 8.826948 9.647829 29 C 11.993243 10.939727 8.682170 7.931214 8.631929 30 C 10.652041 9.568869 7.343496 6.557384 7.297404 31 C 14.317815 13.140989 10.944351 10.222023 11.003210 32 H 1.081528 3.132736 4.448410 5.200619 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989248 34 H 4.211270 3.435698 3.764957 2.778478 2.177673 35 H 5.501775 6.310977 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685070 37 H 9.609928 7.879395 6.488263 5.668369 6.855452 38 H 11.385414 9.783707 8.064687 7.316876 8.440903 39 H 13.546614 12.065757 10.154104 9.425172 10.437444 40 H 12.389362 11.489867 9.157663 8.432475 9.002091 41 H 9.953173 9.035353 6.739091 5.952749 6.552769 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728660 5.031390 4.311672 3.016706 22 C 4.563095 5.758728 6.182648 5.561409 4.329621 23 C 6.532122 7.764564 8.366106 7.890798 6.708426 24 C 6.644730 7.773837 8.148449 7.503653 6.356751 25 C 7.959625 9.009277 9.268819 8.556540 7.478122 26 C 9.097702 10.192480 10.543571 9.889104 8.792462 27 C 10.328864 11.366428 11.630146 10.927929 9.882719 28 C 10.554123 11.488325 11.586567 10.796952 9.836523 29 C 9.598418 10.460152 10.445962 9.596491 8.687407 30 C 8.264243 9.176976 9.228520 8.403123 7.431697 31 C 11.917754 12.808262 12.847297 12.034531 11.122830 32 H 4.659011 4.741060 4.937795 4.947396 4.799854 33 H 4.002623 5.102694 6.035864 6.007392 5.072397 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709913 37 H 7.396829 8.638373 9.317946 8.909780 7.740026 38 H 9.147335 10.311532 10.795893 10.225021 9.083898 39 H 11.220872 12.287412 12.610004 11.943582 10.882180 40 H 10.006668 10.767891 10.616746 9.708837 8.895189 41 H 7.577933 8.413622 8.353650 7.467089 6.545476 42 H 4.047156 4.994237 5.081183 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467175 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222246 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013804 4.724603 3.018605 2.505809 1.402003 27 C 7.213748 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968524 3.755195 2.422232 30 C 5.104695 4.165414 3.793182 2.476342 1.402934 31 C 8.789214 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801021 9.936307 11.272077 33 H 4.623128 5.258542 6.615673 7.218700 8.667056 34 H 3.902509 4.656014 6.332086 6.671599 8.048876 35 H 6.077658 7.197449 9.342253 9.095476 10.163676 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192676 4.836609 2.714706 2.745028 2.168141 39 H 8.148340 6.872891 5.059976 4.653389 3.406665 40 H 6.957386 6.195746 5.915165 4.625267 3.407902 41 H 4.479249 3.779459 4.067036 2.667048 2.150892 42 H 2.683729 3.844826 6.018355 5.834052 7.026513 43 H 2.807704 3.485155 5.165450 5.367753 6.687007 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408564 13.654667 13.866743 12.866711 11.541209 33 H 9.511122 10.867270 11.431670 10.748720 9.377167 34 H 9.074216 10.359420 10.722537 9.878784 8.525084 35 H 11.442641 12.489498 12.391763 11.227115 10.057540 36 H 6.242349 7.315904 7.307090 6.222034 4.923227 37 H 2.882107 4.213782 5.257475 5.297866 4.309589 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159185 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195420 9.350636 9.489287 8.506253 7.223147 43 H 7.652310 8.913439 9.310311 8.542260 7.219757 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852150 4.165194 0.000000 34 H 12.112687 4.939346 3.522755 0.000000 35 H 13.614124 5.502498 6.990154 4.269308 0.000000 36 H 8.624417 6.675389 5.406657 4.531693 5.891597 37 H 6.588725 10.657343 7.237533 7.089501 10.281855 38 H 4.579076 12.411727 9.230574 8.997895 11.724217 39 H 2.671528 14.541414 11.582227 11.184847 13.475255 40 H 2.673431 13.209123 11.385912 10.386337 11.338245 41 H 4.595686 10.793452 8.954225 7.951963 9.161623 42 H 10.813014 4.593839 3.831037 4.508139 6.114880 43 H 10.687079 5.155831 2.775994 4.419579 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592404 2.217714 0.000000 39 H 8.315409 4.660125 2.455900 0.000000 40 H 6.552556 6.323058 4.965310 4.308327 0.000000 41 H 4.121710 4.793249 4.305498 4.963714 2.482560 42 H 2.687707 6.989968 8.340550 10.266208 8.872799 43 H 3.385898 5.986699 7.573373 9.713221 9.105322 41 42 43 41 H 0.000000 42 H 6.523211 0.000000 43 H 6.749138 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400440 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652465375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1204807889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2834 1232. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2888 228. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000398 -0.000000119 -0.000000290 2 9 -0.000000091 0.000001167 0.000000001 3 9 0.000000456 0.000000146 0.000000352 4 8 -0.000000320 0.000000169 -0.000000229 5 1 -0.000000359 0.000000331 -0.000000248 6 7 -0.000000304 0.000000235 -0.000000222 7 7 0.000000072 0.000000105 0.000000055 8 7 -0.000000104 0.000000008 -0.000000078 9 7 0.000000043 -0.000000180 0.000000017 10 7 0.000000373 -0.000000832 0.000000227 11 6 -0.000000067 0.000000231 -0.000000031 12 6 -0.000000319 0.000000090 -0.000000234 13 6 -0.000000041 -0.000000125 -0.000000024 14 6 -0.000000062 0.000000105 -0.000000067 15 6 0.000000058 0.000000374 0.000000071 16 6 -0.000000069 0.000000669 -0.000000016 17 6 0.000000047 0.000000936 0.000000085 18 6 0.000000299 0.000000918 0.000000286 19 6 0.000000404 0.000000639 0.000000325 20 6 0.000000296 0.000000400 0.000000247 21 6 0.000000041 -0.000000003 0.000000032 22 6 -0.000000077 -0.000000100 -0.000000064 23 6 -0.000000351 -0.000000271 -0.000000287 24 6 -0.000000101 -0.000000302 -0.000000102 25 6 -0.000000008 -0.000000407 -0.000000023 26 6 -0.000000155 -0.000000541 -0.000000147 27 6 -0.000000060 -0.000000644 -0.000000076 28 6 0.000000191 -0.000000631 0.000000104 29 6 0.000000337 -0.000000492 0.000000234 30 6 0.000000242 -0.000000387 0.000000157 31 6 0.000000288 -0.000000739 0.000000176 32 1 0.000000018 0.000000335 0.000000032 33 1 -0.000000485 0.000000040 -0.000000360 34 1 -0.000000271 0.000000672 -0.000000162 35 1 0.000000378 0.000001126 0.000000350 36 1 0.000000234 -0.000000017 0.000000175 37 1 -0.000000504 -0.000000321 -0.000000397 38 1 -0.000000345 -0.000000559 -0.000000290 39 1 -0.000000171 -0.000000750 -0.000000171 40 1 0.000000528 -0.000000480 0.000000370 41 1 0.000000352 -0.000000283 0.000000248 42 1 0.000000153 -0.000000203 0.000000101 43 1 -0.000000147 -0.000000313 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000005 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 62 DE= -8.19D-12 DEPred=-1.61D-12 R= 5.10D+00 Trust test= 5.10D+00 RLast= 3.94D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00032 0.00313 0.00549 0.00667 0.01102 Eigenvalues --- 0.01284 0.01458 0.01568 0.01592 0.01797 Eigenvalues --- 0.01831 0.01863 0.01877 0.02020 0.02062 Eigenvalues --- 0.02086 0.02115 0.02128 0.02132 0.02167 Eigenvalues --- 0.02169 0.02184 0.02196 0.02203 0.02247 Eigenvalues --- 0.02288 0.02356 0.02438 0.02452 0.02476 Eigenvalues --- 0.02586 0.03995 0.04639 0.05400 0.05533 Eigenvalues --- 0.05712 0.06535 0.06614 0.07316 0.07402 Eigenvalues --- 0.07843 0.08444 0.09187 0.11747 0.12820 Eigenvalues --- 0.15223 0.15618 0.15855 0.15896 0.15975 Eigenvalues --- 0.15999 0.16003 0.16007 0.16026 0.16093 Eigenvalues --- 0.16131 0.16703 0.18998 0.21189 0.22013 Eigenvalues --- 0.22931 0.23077 0.23422 0.23717 0.23905 Eigenvalues --- 0.24087 0.24534 0.24760 0.24888 0.24975 Eigenvalues --- 0.25087 0.25613 0.25892 0.25985 0.26354 Eigenvalues --- 0.27052 0.29635 0.32477 0.33990 0.34388 Eigenvalues --- 0.34550 0.34910 0.35039 0.35279 0.35296 Eigenvalues --- 0.35313 0.35389 0.35426 0.35589 0.35771 Eigenvalues --- 0.35902 0.36120 0.36420 0.37298 0.40242 Eigenvalues --- 0.40988 0.41361 0.41516 0.41755 0.42354 Eigenvalues --- 0.43613 0.43846 0.44734 0.44759 0.45434 Eigenvalues --- 0.45873 0.46432 0.46599 0.47003 0.48410 Eigenvalues --- 0.48599 0.51452 0.52229 0.52525 0.53056 Eigenvalues --- 0.53657 0.54140 0.55097 0.56482 0.57371 Eigenvalues --- 0.60002 0.67357 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.89355707D-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: 0.99881 0.00119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 -0.00000 -0.00000 -0.00000 3.35891 R2 3.18223 -0.00000 -0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82755 0.00000 -0.00000 0.00000 0.00000 1.82755 R6 2.66601 -0.00000 -0.00000 -0.00000 -0.00000 2.66601 R7 2.56890 -0.00000 -0.00000 -0.00000 -0.00000 2.56890 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54397 -0.00000 -0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 0.00000 0.00000 0.00000 0.00000 2.71904 R13 2.53752 0.00000 -0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 0.00000 -0.00000 0.00000 0.00000 2.52670 R15 2.19763 -0.00000 -0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 -0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 -0.00000 -0.00000 -0.00000 2.05535 R20 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R21 2.94860 -0.00000 -0.00000 0.00000 0.00000 2.94860 R22 2.79013 0.00000 -0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 -0.00000 -0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62395 -0.00000 -0.00000 -0.00000 -0.00000 2.62395 R26 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61781 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 0.00000 0.00000 0.00000 0.00000 2.58848 R31 2.60982 0.00000 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1.78723 A4 1.78474 -0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 -0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A7 2.24797 -0.00000 -0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 -0.00000 0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 0.00000 0.00000 0.00000 0.00000 2.01094 A10 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A13 2.21983 0.00000 -0.00000 -0.00000 -0.00000 2.21983 A14 2.13854 -0.00000 0.00000 0.00000 0.00000 2.13854 A15 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A16 1.88104 0.00000 -0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 0.00000 -0.00000 -0.00000 -0.00000 1.91700 A18 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A19 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 -0.00000 -0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 -0.00000 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2.04803 A41 2.08976 0.00000 -0.00000 0.00000 0.00000 2.08976 A42 2.14430 -0.00000 0.00000 -0.00000 -0.00000 2.14430 A43 2.22108 -0.00000 0.00000 0.00000 0.00000 2.22108 A44 2.04748 0.00000 -0.00000 -0.00000 -0.00000 2.04748 A45 2.01459 0.00000 -0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 0.00000 0.00000 0.00000 0.00000 2.19501 A48 2.11841 -0.00000 -0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 -0.00000 0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A51 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A52 1.99812 0.00000 -0.00000 0.00000 0.00000 1.99812 A53 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A54 2.18575 -0.00000 0.00000 0.00000 0.00000 2.18575 A55 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A56 2.07885 0.00000 -0.00000 0.00000 0.00000 2.07885 A57 2.08309 -0.00000 -0.00000 -0.00000 -0.00000 2.08309 A58 2.10369 0.00000 -0.00000 0.00000 0.00000 2.10369 A59 2.10860 0.00000 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-2.44390 -0.00000 -0.00000 -0.00000 -0.00000 -2.44390 D23 -1.23868 -0.00000 -0.00000 0.00000 0.00000 -1.23868 D24 2.93462 0.00000 -0.00000 -0.00000 -0.00000 2.93462 D25 0.84587 0.00000 -0.00000 -0.00000 -0.00000 0.84587 D26 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D27 -3.07385 -0.00000 -0.00000 -0.00000 -0.00000 -3.07385 D28 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D29 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D30 1.20709 0.00000 0.00000 0.00000 0.00000 1.20709 D31 -0.89098 -0.00000 0.00000 0.00000 0.00000 -0.89098 D32 -2.95672 0.00000 0.00000 0.00000 0.00000 -2.95672 D33 -2.99500 -0.00000 0.00000 0.00000 0.00000 -2.99500 D34 1.19012 -0.00000 0.00000 0.00000 0.00000 1.19012 D35 -0.87562 0.00000 0.00000 0.00000 0.00000 -0.87562 D36 -0.89369 0.00000 0.00000 0.00000 0.00000 -0.89368 D37 -2.99176 -0.00000 0.00000 0.00000 0.00000 -2.99176 D38 1.22569 0.00000 0.00000 0.00000 0.00000 1.22569 D39 -0.08497 -0.00000 0.00000 0.00000 0.00000 -0.08497 D40 -3.12093 -0.00000 0.00000 0.00000 0.00000 -3.12093 D41 1.93261 0.00000 0.00000 0.00000 0.00000 1.93261 D42 -1.10336 -0.00000 0.00000 0.00000 0.00000 -1.10336 D43 -2.24560 0.00000 0.00000 0.00000 0.00000 -2.24560 D44 1.00162 0.00000 0.00000 0.00000 0.00000 1.00162 D45 0.14456 -0.00000 -0.00000 -0.00000 -0.00000 0.14456 D46 -3.00573 0.00000 -0.00000 -0.00000 -0.00000 -3.00573 D47 -1.89589 -0.00000 -0.00000 -0.00000 -0.00000 -1.89589 D48 1.23700 0.00000 -0.00000 -0.00000 -0.00000 1.23700 D49 2.30306 -0.00000 -0.00000 -0.00000 -0.00000 2.30306 D50 -0.84723 -0.00000 -0.00000 -0.00000 -0.00000 -0.84723 D51 -3.06587 -0.00000 -0.00000 -0.00000 -0.00000 -3.06587 D52 0.01332 -0.00000 -0.00000 -0.00000 -0.00000 0.01332 D53 -0.02616 -0.00000 0.00000 0.00000 0.00000 -0.02616 D54 3.05303 0.00000 0.00000 -0.00000 -0.00000 3.05303 D55 0.01775 0.00000 0.00000 0.00000 0.00000 0.01775 D56 3.10878 0.00000 0.00000 0.00000 0.00000 3.10878 D57 -3.01934 0.00000 -0.00000 0.00000 0.00000 -3.01934 D58 0.07169 0.00000 0.00000 0.00000 0.00000 0.07169 D59 3.13627 0.00000 0.00000 0.00000 0.00000 3.13627 D60 -0.04828 0.00000 -0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 -0.00000 0.00000 0.00000 0.05496 D62 -3.12960 -0.00000 -0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07897 -0.00000 0.00000 0.00000 0.00000 0.07897 D65 0.08004 0.00000 0.00000 0.00000 0.00000 0.08004 D66 -3.01905 0.00000 0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 -0.00000 -0.00000 -0.00000 -0.00000 -0.03511 D68 3.06190 -0.00000 -0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 0.00000 -0.00000 0.00000 0.00000 -0.04044 D71 0.06241 0.00000 0.00000 0.00000 0.00000 0.06241 D72 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D73 -3.07062 -0.00000 0.00000 0.00000 0.00000 -3.07062 D74 0.00852 0.00000 0.00000 0.00000 0.00000 0.00853 D75 0.00560 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D76 3.13506 -0.00000 -0.00000 -0.00000 -0.00000 3.13506 D77 -3.12234 0.00000 -0.00000 0.00000 0.00000 -3.12233 D78 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D79 -3.01308 -0.00000 -0.00000 0.00000 0.00000 -3.01308 D80 0.12588 -0.00000 -0.00000 0.00000 0.00000 0.12589 D81 0.14129 0.00000 -0.00000 0.00000 0.00000 0.14129 D82 -3.00293 0.00000 -0.00000 0.00000 0.00000 -3.00293 D83 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D84 0.01133 0.00000 0.00000 0.00000 0.00000 0.01133 D85 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D86 -3.12763 -0.00000 -0.00000 0.00000 0.00000 -3.12763 D87 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D88 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D89 -0.00333 -0.00000 -0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D91 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D94 -0.00809 0.00000 0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13712 0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D100 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D102 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D103 0.00097 0.00000 -0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.901475D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180957 5.337365 7.760748 2 9 0 -0.066042 7.398047 1.235343 3 9 0 2.942147 10.139561 4.857016 4 8 0 2.666532 5.910046 5.075316 5 1 0 1.718434 5.731043 5.009365 6 7 0 4.865235 6.191039 1.580665 7 7 0 4.824045 8.209592 2.602578 8 7 0 4.673333 7.214963 3.505134 9 7 0 1.850564 7.717912 8.777709 10 7 0 -0.032896 9.146871 15.999022 11 6 0 4.938487 7.543799 1.468215 12 6 0 4.689358 6.023483 2.878713 13 6 0 4.376278 7.505359 4.882713 14 6 0 2.866134 7.303582 5.167759 15 6 0 2.033761 8.086841 4.105547 16 6 0 1.298554 7.379805 3.150888 17 6 0 0.637127 8.089836 2.157712 18 6 0 0.641455 9.487224 2.122823 19 6 0 1.402874 10.180586 3.049375 20 6 0 2.095903 9.476669 3.998305 21 6 0 2.500625 7.834315 6.496180 22 6 0 2.165105 7.109388 7.622777 23 6 0 1.772504 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203102 6.432968 12.198679 27 6 0 0.863921 6.900468 13.459462 28 6 0 0.600377 8.264753 13.644641 29 6 0 0.679491 9.154792 12.563419 30 6 0 1.019004 8.676803 11.307928 31 6 0 0.251183 8.751054 14.943065 32 1 0 5.088388 8.053115 0.525969 33 1 0 4.570757 5.088809 3.405862 34 1 0 1.273470 6.296803 3.125761 35 1 0 0.008764 9.985276 1.387177 36 1 0 2.498175 8.912171 6.618065 37 1 0 1.633463 4.615553 10.003609 38 1 0 1.414537 5.376070 12.075309 39 1 0 0.805131 6.217809 14.300515 40 1 0 0.474128 10.209544 12.713641 41 1 0 1.082795 9.354780 10.463750 42 1 0 4.666259 8.535878 5.074827 43 1 0 4.940722 6.833356 5.533261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202523 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791725 5.088577 5.479377 4.138337 4.676530 7 N 6.468564 5.142071 3.514087 4.007145 4.645498 8 N 5.277079 5.258056 3.657576 2.862785 3.632652 9 N 2.609669 7.788645 4.735797 4.200227 4.262104 10 N 9.342518 14.866934 11.575000 11.708600 11.640774 11 C 7.215836 5.012064 4.712465 4.565315 5.118063 12 C 5.531464 5.215738 4.889634 2.988270 3.667641 13 C 4.219326 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576219 3.622387 2.367177 2.465621 2.542853 16 C 5.118692 2.351972 3.637103 2.781183 2.519653 17 C 6.430670 1.350475 4.098869 4.169218 3.855522 18 C 7.167817 2.377569 3.632428 5.061063 4.858076 19 C 6.801415 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772049 4.175545 2.859967 2.988189 23 C 1.683961 8.570493 6.593095 4.422903 4.384275 24 C 2.564014 8.716136 6.055161 4.890628 4.884285 25 C 3.991215 9.966870 7.060201 6.348574 6.317699 26 C 4.674589 11.078666 8.406136 7.290911 7.241858 27 C 6.054190 12.269536 9.424056 8.632743 8.573325 28 C 6.759292 12.457366 9.285534 9.123978 9.068502 29 C 6.316075 11.487702 8.091850 8.399310 8.358540 30 C 5.008439 10.211245 6.888571 7.015322 6.988462 31 C 8.183091 13.777987 10.530795 10.548826 10.485786 32 H 8.256542 5.244089 5.264748 5.581639 6.070375 33 H 4.973726 5.616373 5.501664 2.662251 3.334581 34 H 4.819456 2.565290 4.533047 2.427131 2.016442 35 H 8.181925 2.592759 4.546242 6.105210 5.843091 36 H 3.766376 6.151543 2.192006 3.379523 3.649040 37 H 2.418923 9.354843 7.662554 5.199136 5.118008 38 H 4.382275 11.125887 8.782266 7.131095 7.081379 39 H 6.740670 13.147268 10.446371 9.416148 9.348612 40 H 7.154197 11.829946 8.235446 9.035283 8.997841 41 H 4.965059 9.503269 5.958904 6.588599 6.579197 42 H 4.860183 6.199271 2.364699 3.300591 4.069527 43 H 3.849154 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511855 14.280514 13.489926 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441141 12 C 1.320581 2.207592 1.346211 6.762248 14.289778 13 C 3.587483 2.428055 1.438852 4.647086 12.070945 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241031 3.171698 2.843942 4.690285 12.118147 16 C 4.074308 3.663097 3.397323 5.663934 13.037247 17 C 4.670687 4.212189 4.344181 6.740558 13.897773 18 C 5.385081 4.399611 4.830114 6.991418 13.896744 19 C 5.482841 3.973520 4.438304 6.251321 13.069941 20 C 4.930472 3.316067 3.464344 5.098640 12.192529 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425439 7.919165 6.780233 2.307138 7.766790 24 C 8.821521 7.957398 6.966794 1.337074 6.853488 25 C 10.242472 9.258895 8.327398 2.434611 5.384532 26 C 11.234410 10.409264 9.393176 3.711242 4.830690 27 C 12.554665 11.630491 10.662982 4.853914 3.507131 28 C 12.962593 11.822418 10.977278 5.054604 2.592736 29 C 12.121269 10.830008 10.087926 4.215167 3.508693 30 C 10.751379 9.512084 8.739262 2.830719 4.830510 31 C 14.366520 13.171631 12.358854 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008896 34 H 3.911431 4.066825 3.542035 5.856373 13.249540 35 H 6.165954 5.274200 5.823966 7.946895 14.635938 36 H 6.195396 4.693338 4.159588 2.551415 9.719247 37 H 9.158192 8.824521 7.630722 3.342841 7.697699 38 H 11.077411 10.458786 9.351427 4.067985 5.631121 39 H 13.352144 12.528392 11.510759 5.817613 3.488068 40 H 12.624316 11.187277 10.554499 4.857403 3.489997 41 H 10.159986 8.781027 8.117458 2.472153 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907704 43 H 4.005157 3.239837 2.080967 4.567051 11.816149 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535644 1.560331 0.000000 16 C 4.013402 3.662136 3.533747 2.555560 1.397069 17 C 4.390360 4.605457 4.663528 3.827147 2.396801 18 C 4.761292 5.380928 5.049127 4.357652 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268211 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543167 2.560520 3.652885 23 C 8.771004 7.151558 5.577882 4.719283 5.889278 24 C 8.956591 7.576193 5.636779 4.780756 5.808346 25 C 10.314486 9.001570 6.956368 6.149893 7.087220 26 C 11.416212 9.959088 8.046268 7.277188 8.302052 27 C 12.680929 11.285182 9.287797 8.539537 9.501144 28 C 12.946208 11.732360 9.571076 8.826949 9.647826 29 C 11.993243 10.939729 8.682172 7.931214 8.631927 30 C 10.652042 9.568870 7.343498 6.557384 7.297402 31 C 14.317816 13.140991 10.944353 10.222023 11.003207 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989248 34 H 4.211272 3.435699 3.764957 2.778478 2.177673 35 H 5.501777 6.310978 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685069 37 H 9.609929 7.879397 6.488265 5.668370 6.855451 38 H 11.385416 9.783709 8.064689 7.316876 8.440901 39 H 13.546616 12.065760 10.154107 9.425172 10.437442 40 H 12.389362 11.489868 9.157665 8.432475 9.002089 41 H 9.953173 9.035354 6.739093 5.952749 6.552767 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728659 5.031389 4.311672 3.016705 22 C 4.563093 5.758726 6.182645 5.561408 4.329620 23 C 6.532119 7.764560 8.366102 7.890796 6.708425 24 C 6.644727 7.773833 8.148445 7.503650 6.356749 25 C 7.959622 9.009272 9.268814 8.556536 7.478120 26 C 9.097699 10.192475 10.543567 9.889101 8.792460 27 C 10.328861 11.366423 11.630141 10.927926 9.882717 28 C 10.554119 11.488319 11.586561 10.796948 9.836521 29 C 9.598414 10.460146 10.445956 9.596487 8.687405 30 C 8.264239 9.176971 9.228514 8.403120 7.431695 31 C 11.917749 12.808256 12.847290 12.034526 11.122828 32 H 4.659012 4.741061 4.937796 4.947395 4.799853 33 H 4.002623 5.102694 6.035865 6.007392 5.072397 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902497 4.897479 3.942602 2.709912 37 H 7.396826 8.638369 9.317942 8.909777 7.740024 38 H 9.147332 10.311528 10.795889 10.225018 9.083896 39 H 11.220868 12.287407 12.609998 11.943578 10.882179 40 H 10.006664 10.767885 10.616740 9.708833 8.895187 41 H 7.577930 8.413618 8.353645 7.467085 6.545474 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222245 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013804 4.724603 3.018605 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968524 3.755195 2.422232 30 C 5.104695 4.165414 3.793182 2.476342 1.402934 31 C 8.789214 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258543 6.615675 7.218702 8.667058 34 H 3.902508 4.656013 6.332083 6.671596 8.048873 35 H 6.077657 7.197447 9.342249 9.095471 10.163670 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192676 4.836609 2.714706 2.745028 2.168141 39 H 8.148340 6.872891 5.059976 4.653389 3.406665 40 H 6.957386 6.195746 5.915165 4.625267 3.407902 41 H 4.479249 3.779459 4.067036 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026515 43 H 2.807704 3.485157 5.165453 5.367756 6.687011 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408565 13.654668 13.866744 12.866711 11.541209 33 H 9.511125 10.867273 11.431672 10.748722 9.377169 34 H 9.074212 10.359417 10.722533 9.878780 8.525081 35 H 11.442635 12.489491 12.391756 11.227108 10.057533 36 H 6.242349 7.315904 7.307090 6.222034 4.923227 37 H 2.882107 4.213782 5.257475 5.297866 4.309589 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195423 9.350639 9.489290 8.506256 7.223149 43 H 7.652314 8.913443 9.310315 8.542264 7.219761 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852152 4.165194 0.000000 34 H 12.112683 4.939347 3.522756 0.000000 35 H 13.614117 5.502500 6.990154 4.269307 0.000000 36 H 8.624417 6.675389 5.406657 4.531693 5.891596 37 H 6.588725 10.657344 7.237536 7.089498 10.281851 38 H 4.579076 12.411728 9.230577 8.997891 11.724211 39 H 2.671528 14.541416 11.582230 11.184843 13.475248 40 H 2.673431 13.209123 11.385914 10.386333 11.338238 41 H 4.595686 10.793452 8.954226 7.951959 9.161617 42 H 10.813017 4.593839 3.831037 4.508140 6.114881 43 H 10.687084 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592404 2.217714 0.000000 39 H 8.315409 4.660125 2.455900 0.000000 40 H 6.552556 6.323058 4.965310 4.308327 0.000000 41 H 4.121710 4.793249 4.305498 4.963714 2.482560 42 H 2.687707 6.989970 8.340553 10.266211 8.872801 43 H 3.385898 5.986703 7.573377 9.713226 9.105326 41 42 43 41 H 0.000000 42 H 6.523213 0.000000 43 H 6.749141 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652855385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205197920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3239 1789. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 -0.000000118 -0.000000301 2 9 -0.000000042 0.000001149 -0.000000051 3 9 0.000000379 0.000000139 0.000000374 4 8 -0.000000329 0.000000140 -0.000000229 5 1 -0.000000335 0.000000338 -0.000000249 6 7 -0.000000231 0.000000218 -0.000000203 7 7 0.000000040 0.000000101 0.000000040 8 7 -0.000000137 0.000000009 -0.000000081 9 7 -0.000000003 -0.000000241 0.000000002 10 7 0.000000442 -0.000000839 0.000000252 11 6 -0.000000009 0.000000242 -0.000000029 12 6 -0.000000358 0.000000089 -0.000000236 13 6 -0.000000058 -0.000000114 -0.000000018 14 6 -0.000000102 0.000000137 -0.000000007 15 6 0.000000047 0.000000395 0.000000094 16 6 -0.000000061 0.000000674 -0.000000017 17 6 0.000000015 0.000000894 0.000000085 18 6 0.000000298 0.000000870 0.000000205 19 6 0.000000442 0.000000769 0.000000399 20 6 0.000000328 0.000000357 0.000000268 21 6 -0.000000003 -0.000000023 0.000000063 22 6 -0.000000077 -0.000000048 -0.000000098 23 6 -0.000000313 -0.000000267 -0.000000290 24 6 -0.000000094 -0.000000237 -0.000000096 25 6 -0.000000021 -0.000000413 -0.000000029 26 6 -0.000000147 -0.000000535 -0.000000164 27 6 -0.000000024 -0.000000676 -0.000000073 28 6 0.000000203 -0.000000628 0.000000085 29 6 0.000000334 -0.000000477 0.000000200 30 6 0.000000211 -0.000000403 0.000000147 31 6 0.000000233 -0.000000714 0.000000210 32 1 0.000000036 0.000000333 0.000000032 33 1 -0.000000491 0.000000044 -0.000000360 34 1 -0.000000266 0.000000668 -0.000000169 35 1 0.000000391 0.000001135 0.000000318 36 1 0.000000222 -0.000000043 0.000000167 37 1 -0.000000484 -0.000000327 -0.000000387 38 1 -0.000000340 -0.000000560 -0.000000288 39 1 -0.000000153 -0.000000750 -0.000000163 40 1 0.000000524 -0.000000479 0.000000375 41 1 0.000000336 -0.000000288 0.000000251 42 1 0.000000149 -0.000000212 0.000000096 43 1 -0.000000156 -0.000000309 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001149 RMS 0.000000350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000089 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 63 Trust test= 0.00D+00 RLast= 5.16D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00035 0.00317 0.00548 0.00709 0.01077 Eigenvalues --- 0.01268 0.01450 0.01470 0.01608 0.01760 Eigenvalues --- 0.01797 0.01838 0.01968 0.02017 0.02062 Eigenvalues --- 0.02094 0.02118 0.02130 0.02137 0.02168 Eigenvalues --- 0.02171 0.02182 0.02197 0.02203 0.02251 Eigenvalues --- 0.02320 0.02357 0.02438 0.02455 0.02486 Eigenvalues --- 0.02587 0.03957 0.04648 0.05395 0.05503 Eigenvalues --- 0.05713 0.06524 0.06712 0.07299 0.07415 Eigenvalues --- 0.07834 0.08445 0.09186 0.11781 0.12802 Eigenvalues --- 0.15200 0.15576 0.15852 0.15924 0.15970 Eigenvalues --- 0.15998 0.16003 0.16007 0.16028 0.16089 Eigenvalues --- 0.16136 0.16625 0.18798 0.21257 0.22012 Eigenvalues --- 0.22908 0.23049 0.23496 0.23711 0.23943 Eigenvalues --- 0.24086 0.24510 0.24758 0.24959 0.24987 Eigenvalues --- 0.25073 0.25607 0.25892 0.25979 0.26339 Eigenvalues --- 0.27057 0.29648 0.32475 0.33991 0.34389 Eigenvalues --- 0.34540 0.34912 0.35031 0.35280 0.35296 Eigenvalues --- 0.35313 0.35389 0.35426 0.35587 0.35769 Eigenvalues --- 0.35902 0.36121 0.36401 0.37284 0.40125 Eigenvalues --- 0.40999 0.41364 0.41547 0.41757 0.42356 Eigenvalues --- 0.43675 0.43777 0.44737 0.44756 0.45438 Eigenvalues --- 0.45879 0.46410 0.46596 0.47006 0.48370 Eigenvalues --- 0.48623 0.51439 0.52220 0.52553 0.53085 Eigenvalues --- 0.53645 0.54129 0.55134 0.56486 0.57422 Eigenvalues --- 0.59977 0.67230 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.35324034D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00826 0.99174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00000 0.00000 -0.00000 0.00000 3.35891 R2 3.18223 -0.00000 0.00000 -0.00000 -0.00000 3.18223 R3 2.55203 0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 -0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 -0.00000 -0.00000 0.00000 0.00000 1.82755 R6 2.66601 0.00000 0.00000 -0.00000 0.00000 2.66601 R7 2.56890 0.00000 0.00000 -0.00000 0.00000 2.56890 R8 2.49554 -0.00000 -0.00000 0.00000 0.00000 2.49554 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49498 0.00000 -0.00000 0.00000 0.00000 2.49498 R11 2.54397 0.00000 0.00000 -0.00000 -0.00000 2.54397 R12 2.71904 0.00000 -0.00000 0.00000 0.00000 2.71904 R13 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R14 2.52670 -0.00000 -0.00000 0.00000 0.00000 2.52670 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 0.00000 -0.00000 -0.00000 2.92908 R19 2.05535 -0.00000 0.00000 -0.00000 0.00000 2.05535 R20 2.06439 -0.00000 -0.00000 0.00000 0.00000 2.06439 R21 2.94860 0.00000 -0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R23 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62395 0.00000 0.00000 -0.00000 0.00000 2.62395 R26 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64152 0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 0.00000 0.00000 -0.00000 0.00000 2.61781 R29 2.06104 0.00000 0.00000 -0.00000 0.00000 2.06104 R30 2.58848 0.00000 -0.00000 0.00000 -0.00000 2.58848 R31 2.60982 -0.00000 -0.00000 0.00000 -0.00000 2.60982 R32 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R33 2.65699 0.00000 0.00000 -0.00000 0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 -0.00000 -0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 -0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 0.00000 -0.00000 0.00000 -0.00000 2.05003 R42 2.65065 0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R45 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04960 -0.00000 -0.00000 0.00000 0.00000 2.04960 A1 1.55085 -0.00000 -0.00000 0.00000 -0.00000 1.55085 A2 1.90287 -0.00000 -0.00000 0.00000 -0.00000 1.90287 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78474 0.00000 0.00000 -0.00000 0.00000 1.78474 A5 1.91694 -0.00000 -0.00000 0.00000 0.00000 1.91694 A6 2.11048 0.00000 -0.00000 0.00000 0.00000 2.11048 A7 2.24797 -0.00000 0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 -0.00000 0.00000 -0.00000 0.00000 1.95547 A9 2.01094 0.00000 -0.00000 0.00000 -0.00000 2.01094 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 0.00000 -0.00000 0.00000 0.00000 1.92482 A13 2.21983 -0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 0.00000 0.00000 -0.00000 0.00000 1.92937 A16 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91700 -0.00000 0.00000 -0.00000 0.00000 1.91700 A18 1.92903 -0.00000 -0.00000 0.00000 0.00000 1.92903 A19 1.89000 -0.00000 -0.00000 0.00000 0.00000 1.89000 A20 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 0.00000 -0.00000 0.00000 -0.00000 1.82800 A22 1.95601 -0.00000 -0.00000 0.00000 -0.00000 1.95601 A23 1.95951 0.00000 -0.00000 0.00000 -0.00000 1.95951 A24 1.90625 -0.00000 -0.00000 0.00000 0.00000 1.90625 A25 1.93891 -0.00000 -0.00000 0.00000 -0.00000 1.93891 A26 1.87548 0.00000 0.00000 -0.00000 0.00000 1.87548 A27 2.08503 0.00000 -0.00000 0.00000 0.00000 2.08503 A28 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 A30 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 0.00000 -0.00000 0.00000 -0.00000 2.13393 A32 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A33 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 A34 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A35 2.12653 0.00000 -0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 0.00000 -0.00000 0.00000 0.00000 2.07758 A37 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 A38 2.14293 -0.00000 0.00000 -0.00000 0.00000 2.14293 A39 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A40 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 A41 2.08976 -0.00000 -0.00000 0.00000 0.00000 2.08976 A42 2.14430 0.00000 0.00000 -0.00000 0.00000 2.14430 A43 2.22108 -0.00000 -0.00000 0.00000 0.00000 2.22108 A44 2.04748 0.00000 0.00000 -0.00000 0.00000 2.04748 A45 2.01459 0.00000 0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 0.00000 -0.00000 0.00000 -0.00000 1.96830 A47 2.19501 -0.00000 -0.00000 0.00000 -0.00000 2.19501 A48 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 A49 1.95196 0.00000 0.00000 -0.00000 0.00000 1.95196 A50 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A51 2.22992 -0.00000 -0.00000 -0.00000 -0.00000 2.22992 A52 1.99812 -0.00000 -0.00000 -0.00000 -0.00000 1.99812 A53 2.09926 0.00000 0.00000 -0.00000 0.00000 2.09926 A54 2.18575 -0.00000 -0.00000 0.00000 0.00000 2.18575 A55 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 0.00000 -0.00000 0.00000 0.00000 2.07885 A57 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 0.00000 -0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A60 2.07085 -0.00000 -0.00000 0.00000 0.00000 2.07085 A61 2.08768 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 0.00000 -0.00000 0.00000 -0.00000 2.10129 A63 2.09421 0.00000 0.00000 -0.00000 0.00000 2.09421 A64 2.10032 -0.00000 -0.00000 0.00000 0.00000 2.10032 A65 2.09082 -0.00000 -0.00000 -0.00000 -0.00000 2.09082 A66 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A67 2.08675 -0.00000 0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A69 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A70 2.10483 -0.00000 0.00000 -0.00000 -0.00000 2.10483 A71 2.07933 0.00000 -0.00000 0.00000 0.00000 2.07933 A72 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A73 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 A74 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 -0.00000 0.00000 0.00000 -0.00813 D2 3.07565 -0.00000 -0.00000 0.00000 -0.00000 3.07565 D3 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D4 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13051 D5 -2.88256 -0.00000 -0.00000 0.00000 -0.00000 -2.88256 D6 -0.81797 -0.00000 -0.00000 0.00000 -0.00000 -0.81797 D7 1.29485 0.00000 -0.00000 0.00000 -0.00000 1.29485 D8 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D9 3.13565 0.00000 -0.00000 0.00000 -0.00000 3.13565 D10 -0.01074 -0.00000 -0.00000 -0.00000 -0.00000 -0.01074 D11 3.13053 0.00000 0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 -0.00000 -0.00000 0.00000 0.00000 -0.01169 D13 -3.03066 -0.00000 -0.00000 0.00000 -0.00000 -3.03066 D14 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12732 0.00000 0.00000 -0.00000 0.00000 -3.12732 D16 0.01488 0.00000 0.00000 -0.00000 0.00000 0.01488 D17 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D18 3.02142 0.00000 0.00000 -0.00000 0.00000 3.02142 D19 -0.11987 0.00000 0.00000 0.00000 0.00000 -0.11987 D20 1.75473 0.00000 0.00000 -0.00000 -0.00000 1.75473 D21 -0.35516 0.00000 0.00000 -0.00000 0.00000 -0.35516 D22 -2.44390 0.00000 0.00000 0.00000 0.00000 -2.44390 D23 -1.23868 0.00000 -0.00000 -0.00000 -0.00000 -1.23868 D24 2.93462 -0.00000 0.00000 -0.00000 -0.00000 2.93462 D25 0.84587 -0.00000 0.00000 0.00000 0.00000 0.84587 D26 0.01280 0.00000 0.00000 -0.00000 0.00000 0.01280 D27 -3.07385 0.00000 0.00000 -0.00000 0.00000 -3.07385 D28 -0.01190 -0.00000 -0.00000 0.00000 -0.00000 -0.01190 D29 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D30 1.20709 -0.00000 -0.00000 0.00000 0.00000 1.20709 D31 -0.89098 -0.00000 -0.00000 0.00000 0.00000 -0.89098 D32 -2.95672 -0.00000 -0.00000 0.00000 -0.00000 -2.95672 D33 -2.99500 0.00000 -0.00000 0.00000 -0.00000 -2.99500 D34 1.19012 0.00000 -0.00000 0.00000 0.00000 1.19012 D35 -0.87562 -0.00000 -0.00000 0.00000 -0.00000 -0.87562 D36 -0.89368 -0.00000 -0.00000 0.00000 -0.00000 -0.89368 D37 -2.99176 0.00000 -0.00000 0.00000 -0.00000 -2.99176 D38 1.22569 -0.00000 -0.00000 0.00000 -0.00000 1.22569 D39 -0.08497 -0.00000 -0.00000 0.00000 -0.00000 -0.08497 D40 -3.12093 0.00000 -0.00000 0.00000 -0.00000 -3.12093 D41 1.93261 -0.00000 -0.00000 0.00000 -0.00000 1.93261 D42 -1.10336 0.00000 -0.00000 0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 -0.00000 0.00000 -0.00000 -2.24560 D44 1.00162 -0.00000 -0.00000 0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 -0.00000 0.00000 0.14456 D46 -3.00573 -0.00000 0.00000 -0.00000 0.00000 -3.00573 D47 -1.89589 0.00000 0.00000 -0.00000 0.00000 -1.89589 D48 1.23700 0.00000 0.00000 -0.00000 0.00000 1.23700 D49 2.30306 0.00000 0.00000 -0.00000 0.00000 2.30306 D50 -0.84723 0.00000 0.00000 -0.00000 0.00000 -0.84723 D51 -3.06587 0.00000 0.00000 -0.00000 -0.00000 -3.06587 D52 0.01332 0.00000 0.00000 -0.00000 0.00000 0.01332 D53 -0.02616 0.00000 -0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 -0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 -0.00000 -0.00000 0.00000 0.00000 0.01775 D56 3.10878 -0.00000 -0.00000 0.00000 0.00000 3.10878 D57 -3.01934 -0.00000 -0.00000 0.00000 0.00000 -3.01934 D58 0.07169 -0.00000 -0.00000 0.00000 0.00000 0.07169 D59 3.13627 -0.00000 -0.00000 0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 0.00000 -0.00000 -0.00000 -0.04828 D61 0.05496 -0.00000 -0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D63 -3.10513 0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07897 0.00000 -0.00000 0.00000 0.00000 0.07897 D65 0.08004 -0.00000 -0.00000 0.00000 0.00000 0.08004 D66 -3.01905 -0.00000 -0.00000 0.00000 0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 -0.00000 0.00000 -0.03511 D68 3.06190 0.00000 0.00000 -0.00000 -0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 -0.00000 -0.00000 -0.00000 -0.00000 -0.04044 D71 0.06241 -0.00000 -0.00000 0.00000 -0.00000 0.06241 D72 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D73 -3.07062 0.00000 -0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 -0.00000 -0.00000 0.00000 -0.00000 0.00853 D75 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 0.00000 0.00000 -0.00000 0.00000 3.13506 D77 -3.12233 -0.00000 -0.00000 0.00000 0.00000 -3.12233 D78 0.00713 0.00000 0.00000 -0.00000 0.00000 0.00713 D79 -3.01308 0.00000 -0.00000 0.00000 0.00000 -3.01308 D80 0.12589 0.00000 -0.00000 0.00000 0.00000 0.12589 D81 0.14129 0.00000 -0.00000 0.00000 0.00000 0.14130 D82 -3.00293 -0.00000 -0.00000 0.00000 0.00000 -3.00293 D83 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 -0.00000 0.00000 0.00000 0.01133 D85 0.00356 -0.00000 -0.00000 0.00000 0.00000 0.00356 D86 -3.12763 0.00000 -0.00000 0.00000 0.00000 -3.12763 D87 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D88 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 -0.00000 0.00000 -0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.12997 -0.00000 -0.00000 -0.00000 -0.00000 3.12997 D94 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D97 3.13712 -0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 0.00000 0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 -0.00000 0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D101 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D102 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 -0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D106 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.278938D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7775 -DE/DX = 0.0 ! ! R2 R(1,23) 1.684 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3505 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3758 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4108 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3462 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3428 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3371 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.55 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5603 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4765 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3978 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3853 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0907 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3698 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.406 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4692 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8569 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0262 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4006 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2581 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8326 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9214 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.799 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0404 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2186 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2408 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5384 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2838 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1871 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5291 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5449 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7758 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8357 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.525 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2889 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8705 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7369 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0713 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2714 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2203 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0914 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.4573 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4637 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9083 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3595 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7282 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2653 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9119 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3339 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7792 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8413 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0367 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1348 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.781 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.9626 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3436 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.7342 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.8592 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2584 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3122 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4277 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7752 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7647 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3762 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8391 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3916 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7648 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4838 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2786 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.234 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5383 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1092 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3524 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5328 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8138 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6508 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6152 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3953 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9892 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3396 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7949 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8654 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5618 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.963 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4751 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5978 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.137 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2652 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0153 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9977 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4659 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2215 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0822 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3648 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1586 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8662 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.1897 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1923 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6596 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6156 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3661 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.67 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.644 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2949 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1823 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8525 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1302 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1144 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8683 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5386 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3491 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.0253 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9711 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1413 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4651 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7332 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1187 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6818 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9755 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1613 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0493 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4075 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6007 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.1887 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.1695 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2044 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.415 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.2268 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8683 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8163 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7302 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2178 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.6634 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.3887 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.2829 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.2154 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.6268 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8749 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 131.9558 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.5425 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6616 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.763 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.499 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9255 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.017 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1201 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.9952 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.1078 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6953 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7664 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1489 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3128 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9108 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5247 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5857 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.9788 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0117 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.4337 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7193 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3172 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.576 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9982 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9337 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4885 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3206 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6257 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.8966 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4085 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.6367 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.2127 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.0956 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.055 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9467 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6492 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2042 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.1998 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9565 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0556 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1907 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9083 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0826 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8804 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3342 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4637 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0548 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9593 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7439 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1606 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0682 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9918 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9726 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1038 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0556 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9555 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8675 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180957 5.337365 7.760748 2 9 0 -0.066042 7.398047 1.235343 3 9 0 2.942147 10.139561 4.857016 4 8 0 2.666532 5.910046 5.075316 5 1 0 1.718434 5.731043 5.009365 6 7 0 4.865235 6.191039 1.580665 7 7 0 4.824045 8.209592 2.602578 8 7 0 4.673333 7.214963 3.505134 9 7 0 1.850564 7.717912 8.777709 10 7 0 -0.032896 9.146871 15.999022 11 6 0 4.938487 7.543799 1.468215 12 6 0 4.689358 6.023483 2.878713 13 6 0 4.376278 7.505359 4.882713 14 6 0 2.866134 7.303582 5.167759 15 6 0 2.033761 8.086841 4.105547 16 6 0 1.298554 7.379805 3.150888 17 6 0 0.637127 8.089836 2.157712 18 6 0 0.641455 9.487224 2.122823 19 6 0 1.402874 10.180586 3.049375 20 6 0 2.095903 9.476669 3.998305 21 6 0 2.500625 7.834315 6.496180 22 6 0 2.165105 7.109388 7.622777 23 6 0 1.772504 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203102 6.432968 12.198679 27 6 0 0.863921 6.900468 13.459462 28 6 0 0.600377 8.264753 13.644641 29 6 0 0.679491 9.154792 12.563419 30 6 0 1.019004 8.676803 11.307928 31 6 0 0.251183 8.751054 14.943065 32 1 0 5.088388 8.053115 0.525969 33 1 0 4.570757 5.088809 3.405862 34 1 0 1.273470 6.296803 3.125761 35 1 0 0.008764 9.985276 1.387177 36 1 0 2.498175 8.912171 6.618065 37 1 0 1.633463 4.615553 10.003609 38 1 0 1.414537 5.376070 12.075309 39 1 0 0.805131 6.217809 14.300515 40 1 0 0.474128 10.209544 12.713641 41 1 0 1.082795 9.354780 10.463750 42 1 0 4.666259 8.535878 5.074827 43 1 0 4.940722 6.833356 5.533261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202523 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791725 5.088577 5.479377 4.138337 4.676530 7 N 6.468564 5.142071 3.514087 4.007145 4.645498 8 N 5.277079 5.258056 3.657576 2.862785 3.632652 9 N 2.609669 7.788645 4.735797 4.200227 4.262104 10 N 9.342518 14.866934 11.575000 11.708600 11.640774 11 C 7.215836 5.012064 4.712465 4.565315 5.118063 12 C 5.531464 5.215738 4.889634 2.988270 3.667641 13 C 4.219326 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576219 3.622387 2.367177 2.465621 2.542853 16 C 5.118692 2.351972 3.637103 2.781183 2.519653 17 C 6.430670 1.350475 4.098869 4.169218 3.855522 18 C 7.167817 2.377569 3.632428 5.061063 4.858076 19 C 6.801415 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772049 4.175545 2.859967 2.988189 23 C 1.683961 8.570493 6.593095 4.422903 4.384275 24 C 2.564014 8.716136 6.055161 4.890628 4.884285 25 C 3.991215 9.966870 7.060201 6.348574 6.317699 26 C 4.674589 11.078666 8.406136 7.290911 7.241858 27 C 6.054190 12.269536 9.424056 8.632743 8.573325 28 C 6.759292 12.457366 9.285534 9.123978 9.068502 29 C 6.316075 11.487702 8.091850 8.399310 8.358540 30 C 5.008439 10.211245 6.888571 7.015322 6.988462 31 C 8.183091 13.777987 10.530795 10.548826 10.485786 32 H 8.256542 5.244089 5.264748 5.581639 6.070375 33 H 4.973726 5.616373 5.501664 2.662251 3.334581 34 H 4.819456 2.565290 4.533047 2.427131 2.016442 35 H 8.181925 2.592759 4.546242 6.105210 5.843091 36 H 3.766376 6.151543 2.192006 3.379523 3.649040 37 H 2.418923 9.354843 7.662554 5.199136 5.118008 38 H 4.382275 11.125887 8.782266 7.131095 7.081379 39 H 6.740670 13.147268 10.446371 9.416148 9.348612 40 H 7.154197 11.829946 8.235446 9.035283 8.997841 41 H 4.965059 9.503269 5.958904 6.588599 6.579197 42 H 4.860183 6.199271 2.364699 3.300591 4.069527 43 H 3.849154 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511855 14.280514 13.489926 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441141 12 C 1.320581 2.207592 1.346211 6.762248 14.289778 13 C 3.587483 2.428055 1.438852 4.647086 12.070945 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241031 3.171698 2.843942 4.690285 12.118147 16 C 4.074308 3.663097 3.397323 5.663934 13.037247 17 C 4.670687 4.212189 4.344181 6.740558 13.897773 18 C 5.385081 4.399611 4.830114 6.991418 13.896744 19 C 5.482841 3.973520 4.438304 6.251321 13.069941 20 C 4.930472 3.316067 3.464344 5.098640 12.192529 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425439 7.919165 6.780233 2.307138 7.766790 24 C 8.821521 7.957398 6.966794 1.337074 6.853488 25 C 10.242472 9.258895 8.327398 2.434611 5.384532 26 C 11.234410 10.409264 9.393176 3.711242 4.830690 27 C 12.554665 11.630491 10.662982 4.853914 3.507131 28 C 12.962593 11.822418 10.977278 5.054604 2.592736 29 C 12.121269 10.830008 10.087926 4.215167 3.508693 30 C 10.751379 9.512084 8.739262 2.830719 4.830510 31 C 14.366520 13.171631 12.358854 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008896 34 H 3.911431 4.066825 3.542035 5.856373 13.249540 35 H 6.165954 5.274200 5.823966 7.946895 14.635938 36 H 6.195396 4.693338 4.159588 2.551415 9.719247 37 H 9.158192 8.824521 7.630722 3.342841 7.697699 38 H 11.077411 10.458786 9.351427 4.067985 5.631121 39 H 13.352144 12.528392 11.510759 5.817613 3.488068 40 H 12.624316 11.187277 10.554499 4.857403 3.489997 41 H 10.159986 8.781027 8.117458 2.472153 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907704 43 H 4.005157 3.239837 2.080967 4.567051 11.816149 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535644 1.560331 0.000000 16 C 4.013402 3.662136 3.533747 2.555560 1.397069 17 C 4.390360 4.605457 4.663528 3.827147 2.396801 18 C 4.761292 5.380928 5.049127 4.357652 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268211 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543167 2.560520 3.652885 23 C 8.771004 7.151558 5.577882 4.719283 5.889278 24 C 8.956591 7.576193 5.636779 4.780756 5.808346 25 C 10.314486 9.001570 6.956368 6.149893 7.087220 26 C 11.416212 9.959088 8.046268 7.277188 8.302052 27 C 12.680929 11.285182 9.287797 8.539537 9.501144 28 C 12.946208 11.732360 9.571076 8.826949 9.647826 29 C 11.993243 10.939729 8.682172 7.931214 8.631927 30 C 10.652042 9.568870 7.343498 6.557384 7.297402 31 C 14.317816 13.140991 10.944353 10.222023 11.003207 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989248 34 H 4.211272 3.435699 3.764957 2.778478 2.177673 35 H 5.501777 6.310978 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685069 37 H 9.609929 7.879397 6.488265 5.668370 6.855451 38 H 11.385416 9.783709 8.064689 7.316876 8.440901 39 H 13.546616 12.065760 10.154107 9.425172 10.437442 40 H 12.389362 11.489868 9.157665 8.432475 9.002089 41 H 9.953173 9.035354 6.739093 5.952749 6.552767 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728659 5.031389 4.311672 3.016705 22 C 4.563093 5.758726 6.182645 5.561408 4.329620 23 C 6.532119 7.764560 8.366102 7.890796 6.708425 24 C 6.644727 7.773833 8.148445 7.503650 6.356749 25 C 7.959622 9.009272 9.268814 8.556536 7.478120 26 C 9.097699 10.192475 10.543567 9.889101 8.792460 27 C 10.328861 11.366423 11.630141 10.927926 9.882717 28 C 10.554119 11.488319 11.586561 10.796948 9.836521 29 C 9.598414 10.460146 10.445956 9.596487 8.687405 30 C 8.264239 9.176971 9.228514 8.403120 7.431695 31 C 11.917749 12.808256 12.847290 12.034526 11.122828 32 H 4.659012 4.741061 4.937796 4.947395 4.799853 33 H 4.002623 5.102694 6.035865 6.007392 5.072397 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902497 4.897479 3.942602 2.709912 37 H 7.396826 8.638369 9.317942 8.909777 7.740024 38 H 9.147332 10.311528 10.795889 10.225018 9.083896 39 H 11.220868 12.287407 12.609998 11.943578 10.882179 40 H 10.006664 10.767885 10.616740 9.708833 8.895187 41 H 7.577930 8.413618 8.353645 7.467085 6.545474 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222245 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013804 4.724603 3.018605 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968524 3.755195 2.422232 30 C 5.104695 4.165414 3.793182 2.476342 1.402934 31 C 8.789214 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258543 6.615675 7.218702 8.667058 34 H 3.902508 4.656013 6.332083 6.671596 8.048873 35 H 6.077657 7.197447 9.342249 9.095471 10.163670 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192676 4.836609 2.714706 2.745028 2.168141 39 H 8.148340 6.872891 5.059976 4.653389 3.406665 40 H 6.957386 6.195746 5.915165 4.625267 3.407902 41 H 4.479249 3.779459 4.067036 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026515 43 H 2.807704 3.485157 5.165453 5.367756 6.687011 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408565 13.654668 13.866744 12.866711 11.541209 33 H 9.511125 10.867273 11.431672 10.748722 9.377169 34 H 9.074212 10.359417 10.722533 9.878780 8.525081 35 H 11.442635 12.489491 12.391756 11.227108 10.057533 36 H 6.242349 7.315904 7.307090 6.222034 4.923227 37 H 2.882107 4.213782 5.257475 5.297866 4.309589 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195423 9.350639 9.489290 8.506256 7.223149 43 H 7.652314 8.913443 9.310315 8.542264 7.219761 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852152 4.165194 0.000000 34 H 12.112683 4.939347 3.522756 0.000000 35 H 13.614117 5.502500 6.990154 4.269307 0.000000 36 H 8.624417 6.675389 5.406657 4.531693 5.891596 37 H 6.588725 10.657344 7.237536 7.089498 10.281851 38 H 4.579076 12.411728 9.230577 8.997891 11.724211 39 H 2.671528 14.541416 11.582230 11.184843 13.475248 40 H 2.673431 13.209123 11.385914 10.386333 11.338238 41 H 4.595686 10.793452 8.954226 7.951959 9.161617 42 H 10.813017 4.593839 3.831037 4.508140 6.114881 43 H 10.687084 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592404 2.217714 0.000000 39 H 8.315409 4.660125 2.455900 0.000000 40 H 6.552556 6.323058 4.965310 4.308327 0.000000 41 H 4.121710 4.793249 4.305498 4.963714 2.482560 42 H 2.687707 6.989970 8.340553 10.266211 8.872801 43 H 3.385898 5.986703 7.573377 9.713226 9.105326 41 42 43 41 H 0.000000 42 H 6.523213 0.000000 43 H 6.749141 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04370 -24.75444 -24.75043 -19.23612 -14.46795 Alpha occ. eigenvalues -- -14.41012 -14.39958 -14.38400 -14.36811 -10.32528 Alpha occ. eigenvalues -- -10.31533 -10.29725 -10.29529 -10.29350 -10.28917 Alpha occ. eigenvalues -- -10.28148 -10.28017 -10.27536 -10.27320 -10.26909 Alpha occ. eigenvalues -- -10.26051 -10.26032 -10.25040 -10.24931 -10.24851 Alpha occ. eigenvalues -- -10.24528 -10.24075 -10.22741 -10.21924 -10.19361 Alpha occ. eigenvalues -- -8.05874 -6.00494 -6.00123 -5.99940 -1.24023 Alpha occ. eigenvalues -- -1.23003 -1.11281 -1.09448 -1.02544 -0.93899 Alpha occ. eigenvalues -- -0.93463 -0.90823 -0.88810 -0.87101 -0.85978 Alpha occ. eigenvalues -- -0.85649 -0.82623 -0.79325 -0.79208 -0.76431 Alpha occ. eigenvalues -- -0.75445 -0.73784 -0.68862 -0.67796 -0.65188 Alpha occ. eigenvalues -- -0.64871 -0.63248 -0.62356 -0.61863 -0.60841 Alpha occ. eigenvalues -- -0.59493 -0.58232 -0.56487 -0.56079 -0.54552 Alpha occ. eigenvalues -- -0.53774 -0.52907 -0.51693 -0.50821 -0.50769 Alpha occ. eigenvalues -- -0.49247 -0.48332 -0.47468 -0.47194 -0.46781 Alpha occ. eigenvalues -- -0.46690 -0.45546 -0.45342 -0.44788 -0.44384 Alpha occ. eigenvalues -- -0.43774 -0.43452 -0.42919 -0.42481 -0.42289 Alpha occ. eigenvalues -- -0.41866 -0.40000 -0.39653 -0.38462 -0.38347 Alpha occ. eigenvalues -- -0.38203 -0.37664 -0.36811 -0.35740 -0.35265 Alpha occ. eigenvalues -- -0.34603 -0.33595 -0.33439 -0.32514 -0.32114 Alpha occ. eigenvalues -- -0.30534 -0.29560 -0.28918 -0.28021 -0.26851 Alpha occ. eigenvalues -- -0.26364 -0.24101 -0.19300 Alpha virt. eigenvalues -- -0.15798 -0.07703 -0.02792 -0.01770 -0.00228 Alpha virt. eigenvalues -- 0.00458 0.00802 0.01325 0.02683 0.03252 Alpha virt. eigenvalues -- 0.05084 0.06609 0.08693 0.09724 0.10371 Alpha virt. eigenvalues -- 0.10876 0.12017 0.12745 0.13757 0.14238 Alpha virt. eigenvalues -- 0.15043 0.15350 0.15763 0.16458 0.16988 Alpha virt. eigenvalues -- 0.17302 0.17604 0.17729 0.18441 0.19225 Alpha virt. eigenvalues -- 0.19818 0.20409 0.20769 0.22022 0.22263 Alpha virt. eigenvalues -- 0.23074 0.23936 0.24789 0.25648 0.26776 Alpha virt. eigenvalues -- 0.27228 0.28629 0.29358 0.30043 0.30404 Alpha virt. eigenvalues -- 0.32263 0.32625 0.34296 0.34829 0.35356 Alpha virt. eigenvalues -- 0.36156 0.37237 0.38365 0.39829 0.40062 Alpha virt. eigenvalues -- 0.41164 0.43173 0.44455 0.45258 0.46534 Alpha virt. eigenvalues -- 0.47481 0.48561 0.49186 0.49680 0.50101 Alpha virt. eigenvalues -- 0.50536 0.51444 0.52339 0.53112 0.53228 Alpha virt. eigenvalues -- 0.53722 0.53986 0.54732 0.54974 0.55659 Alpha virt. eigenvalues -- 0.55995 0.56490 0.57080 0.57743 0.57907 Alpha virt. eigenvalues -- 0.58738 0.59227 0.59405 0.59691 0.60128 Alpha virt. eigenvalues -- 0.61048 0.61389 0.61943 0.62288 0.62593 Alpha virt. eigenvalues -- 0.63899 0.64302 0.65033 0.65424 0.66212 Alpha virt. eigenvalues -- 0.66476 0.66742 0.67017 0.67318 0.68123 Alpha virt. eigenvalues -- 0.70299 0.70412 0.70966 0.71274 0.72347 Alpha virt. eigenvalues -- 0.72471 0.72786 0.73729 0.74954 0.75881 Alpha virt. eigenvalues -- 0.76608 0.76948 0.77385 0.77642 0.78503 Alpha virt. eigenvalues -- 0.78810 0.79093 0.79799 0.80151 0.80745 Alpha virt. eigenvalues -- 0.82190 0.82358 0.83181 0.83566 0.83799 Alpha virt. eigenvalues -- 0.84041 0.84840 0.85791 0.86365 0.86510 Alpha virt. eigenvalues -- 0.86799 0.87677 0.88163 0.88480 0.89034 Alpha virt. eigenvalues -- 0.89953 0.90084 0.90643 0.91612 0.92485 Alpha virt. eigenvalues -- 0.92743 0.93748 0.94399 0.95182 0.96371 Alpha virt. eigenvalues -- 0.97836 0.98627 0.99021 1.00271 1.01438 Alpha virt. eigenvalues -- 1.02073 1.02621 1.04194 1.05475 1.06443 Alpha virt. eigenvalues -- 1.07421 1.09936 1.10592 1.11169 1.12821 Alpha virt. eigenvalues -- 1.13613 1.15296 1.16424 1.16563 1.18160 Alpha virt. eigenvalues -- 1.19380 1.21263 1.21423 1.22566 1.22654 Alpha virt. eigenvalues -- 1.23409 1.24213 1.25070 1.25522 1.27101 Alpha virt. eigenvalues -- 1.27453 1.29456 1.29832 1.30391 1.31410 Alpha virt. eigenvalues -- 1.31742 1.33029 1.34941 1.35223 1.35464 Alpha virt. eigenvalues -- 1.36294 1.36681 1.37210 1.37680 1.38421 Alpha virt. eigenvalues -- 1.39066 1.39963 1.41078 1.41951 1.42801 Alpha virt. eigenvalues -- 1.43674 1.43942 1.45625 1.46684 1.47061 Alpha virt. eigenvalues -- 1.47536 1.48665 1.49685 1.49805 1.50250 Alpha virt. eigenvalues -- 1.51515 1.51912 1.53528 1.53808 1.56563 Alpha virt. eigenvalues -- 1.57910 1.58881 1.61839 1.63159 1.64077 Alpha virt. eigenvalues -- 1.66226 1.66680 1.68417 1.70106 1.71822 Alpha virt. eigenvalues -- 1.72681 1.74422 1.75828 1.76186 1.77146 Alpha virt. eigenvalues -- 1.77826 1.78135 1.79161 1.79738 1.80652 Alpha virt. eigenvalues -- 1.81516 1.82025 1.82997 1.83524 1.84727 Alpha virt. eigenvalues -- 1.85148 1.87258 1.87932 1.88448 1.88680 Alpha virt. eigenvalues -- 1.89568 1.90989 1.91371 1.91822 1.92054 Alpha virt. eigenvalues -- 1.92862 1.92915 1.94935 1.95407 1.95879 Alpha virt. eigenvalues -- 1.96113 1.96819 1.97090 1.98136 1.99439 Alpha virt. eigenvalues -- 2.00105 2.01013 2.02319 2.02795 2.03197 Alpha virt. eigenvalues -- 2.04651 2.05735 2.05781 2.06633 2.07003 Alpha virt. eigenvalues -- 2.08332 2.09291 2.10286 2.10691 2.11055 Alpha virt. eigenvalues -- 2.12503 2.13431 2.14604 2.16126 2.17166 Alpha virt. eigenvalues -- 2.19026 2.20077 2.21891 2.22731 2.24325 Alpha virt. eigenvalues -- 2.24697 2.25583 2.26435 2.27445 2.27803 Alpha virt. eigenvalues -- 2.28522 2.30360 2.30443 2.30815 2.31530 Alpha virt. eigenvalues -- 2.32068 2.32959 2.34489 2.35862 2.37005 Alpha virt. eigenvalues -- 2.37449 2.38850 2.39114 2.39427 2.40218 Alpha virt. eigenvalues -- 2.42155 2.42885 2.43708 2.43909 2.45012 Alpha virt. eigenvalues -- 2.47072 2.47327 2.48145 2.49340 2.49619 Alpha virt. eigenvalues -- 2.50180 2.51044 2.51679 2.52504 2.52826 Alpha virt. eigenvalues -- 2.54554 2.55589 2.57006 2.58321 2.59566 Alpha virt. eigenvalues -- 2.59789 2.60637 2.61425 2.62529 2.63402 Alpha virt. eigenvalues -- 2.63659 2.64034 2.64463 2.65650 2.66309 Alpha virt. eigenvalues -- 2.67332 2.67675 2.69583 2.70614 2.70916 Alpha virt. eigenvalues -- 2.72045 2.74406 2.76408 2.77032 2.78057 Alpha virt. eigenvalues -- 2.80325 2.81935 2.82454 2.82932 2.83171 Alpha virt. eigenvalues -- 2.84846 2.87516 2.88998 2.90685 2.93887 Alpha virt. eigenvalues -- 2.95208 2.96458 2.97549 2.98730 3.04530 Alpha virt. eigenvalues -- 3.04803 3.06875 3.07339 3.09199 3.12882 Alpha virt. eigenvalues -- 3.14677 3.16575 3.18408 3.19141 3.21377 Alpha virt. eigenvalues -- 3.25351 3.26463 3.30437 3.33173 3.36005 Alpha virt. eigenvalues -- 3.38925 3.41372 3.41991 3.44195 3.44791 Alpha virt. eigenvalues -- 3.48719 3.51626 3.52005 3.57522 3.67859 Alpha virt. eigenvalues -- 3.81444 3.83699 3.94950 4.04004 4.04982 Alpha virt. eigenvalues -- 4.06001 4.10482 4.12491 4.13354 4.15482 Alpha virt. eigenvalues -- 4.16207 4.17979 4.18936 4.23349 4.25998 Alpha virt. eigenvalues -- 4.29337 4.33602 4.34709 4.39997 4.42295 Alpha virt. eigenvalues -- 4.42930 4.43859 4.48071 4.53045 4.62816 Alpha virt. eigenvalues -- 4.65924 4.71287 4.79383 4.90759 5.21528 Alpha virt. eigenvalues -- 5.48248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.184997 -0.000000 -0.000003 0.022899 -0.001169 0.000000 2 F -0.000000 9.113857 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.156695 0.000010 0.000001 -0.000000 4 O 0.022899 0.000000 0.000010 8.206160 0.290181 -0.000065 5 H -0.001169 0.000000 0.000001 0.290181 0.372610 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.780012 7 N -0.000000 0.000000 -0.000050 0.000154 0.000003 -0.068473 8 N -0.000026 0.000000 -0.000468 -0.003047 -0.000164 -0.075967 9 N -0.073470 -0.000000 -0.000007 0.000241 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448182 12 C 0.000005 -0.000000 -0.000013 0.002934 -0.000368 0.502698 13 C -0.000125 0.000000 -0.002271 -0.067421 0.008235 0.005791 14 C -0.001877 -0.000020 -0.002670 0.194954 -0.024988 -0.000070 15 C 0.000840 0.004371 -0.062524 -0.036095 -0.005002 -0.000215 16 C -0.000029 -0.041866 0.002024 -0.003702 0.003620 -0.000526 17 C -0.000007 0.271514 0.000147 0.000908 0.000010 -0.000076 18 C 0.000000 -0.042493 0.001836 -0.000006 -0.000028 0.000000 19 C -0.000001 0.004031 -0.038790 -0.000084 0.000010 0.000004 20 C -0.000062 0.000030 0.237739 0.002546 0.000403 0.000029 21 C -0.071920 0.000000 -0.002772 -0.055329 -0.003697 -0.000002 22 C 0.265221 0.000000 0.000903 -0.007319 0.001137 0.000000 23 C 0.315772 0.000000 0.000000 0.000640 -0.000137 0.000000 24 C -0.070458 0.000000 -0.000000 0.000027 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41 H 0.000080 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012175 0.002858 -0.000193 -0.000182 43 H 0.001058 -0.000000 0.000144 -0.001497 -0.000268 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073470 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000050 -0.000468 -0.000007 0.000000 0.000014 -0.000013 4 O 0.000154 -0.003047 0.000241 0.000000 -0.000003 0.002934 5 H 0.000003 -0.000164 0.000003 0.000000 0.000002 -0.000368 6 N -0.068473 -0.075967 -0.000000 0.000000 0.448182 0.502698 7 N 6.799332 0.282062 -0.000000 0.000000 0.466280 -0.104031 8 N 0.282062 6.747026 0.000000 0.000000 -0.115226 0.375431 9 N -0.000000 0.000000 6.937738 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.742521 0.000000 0.000000 11 C 0.466280 -0.115226 0.000000 0.000000 4.718921 -0.124690 12 C -0.104031 0.375431 0.000000 0.000000 -0.124690 4.705355 13 C -0.052542 0.238172 -0.000027 -0.000000 0.009201 -0.043473 14 C 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0.528869 4.876162 0.495102 30 C 0.500323 -0.062495 -0.044988 -0.039833 0.495102 4.966199 31 C 0.001110 0.005078 -0.040755 0.246796 -0.041158 0.004741 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 -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004501 0.002268 0.000074 0.000001 0.000001 -0.000154 38 H -0.034874 0.374349 -0.028913 0.003265 0.000495 0.004068 39 H 0.002565 -0.026703 0.380255 -0.038279 0.003635 0.000521 40 H 0.002727 0.000446 0.003723 -0.039089 0.380805 -0.026968 41 H -0.038766 0.004183 0.000432 0.003401 -0.031937 0.378260 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 0.000034 -0.000047 -0.000000 0.004051 2 F 0.000000 -0.000000 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0.365884 -0.000015 19 C 0.000000 0.000002 0.000000 -0.000118 -0.031487 0.000162 20 C 0.000000 0.000001 -0.000009 0.003353 0.002946 -0.000081 21 C -0.000000 -0.000000 0.000047 0.000541 0.000002 0.347917 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026130 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000441 25 C 0.001110 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005078 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040755 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246796 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041158 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004741 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.657874 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507216 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.470456 0.000105 0.000000 -0.000001 34 H -0.000000 0.000000 0.000105 0.532983 -0.000142 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000142 0.559095 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000022 0.000000 0.465491 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005174 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005306 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000070 42 H 0.000000 -0.000019 -0.000086 -0.000002 -0.000000 0.000360 43 H 0.000000 0.000005 0.000987 -0.000009 -0.000000 0.000070 37 38 39 40 41 42 1 S -0.026915 0.000011 -0.000000 -0.000000 0.000080 -0.000020 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 0.012175 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002858 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004443 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029412 9 N 0.003618 0.000022 0.000001 -0.000003 0.014833 0.000002 10 N 0.000000 -0.000000 0.000529 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000068 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003983 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374964 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029104 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006400 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 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 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001096 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000031 -0.001080 22 C 0.002587 -0.000001 -0.000000 0.000000 -0.000278 0.000199 23 C 0.361481 0.004204 0.000005 0.000001 0.000543 0.000000 24 C -0.006938 -0.009941 -0.000165 -0.000157 -0.011115 0.000000 25 C -0.004501 -0.034874 0.002565 0.002727 -0.038766 0.000000 26 C 0.002268 0.374349 -0.026703 0.000446 0.004183 0.000000 27 C 0.000074 -0.028913 0.380255 0.003723 0.000432 -0.000000 28 C 0.000001 0.003265 -0.038279 -0.039089 0.003401 0.000000 29 C 0.000001 0.000495 0.003635 0.380805 -0.031937 -0.000000 30 C -0.000154 0.004068 0.000521 -0.026968 0.378260 -0.000000 31 C 0.000000 -0.000194 -0.005174 -0.005306 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000070 0.000360 37 H 0.430259 0.002358 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002358 0.519843 -0.003988 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003988 0.505514 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.507045 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508192 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485549 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016778 43 1 S 0.001058 2 F -0.000000 3 F 0.000144 4 O -0.001497 5 H -0.000268 6 N 0.000082 7 N 0.002512 8 N -0.035265 9 N -0.000022 10 N 0.000000 11 C -0.000228 12 C -0.000844 13 C 0.385937 14 C -0.038781 15 C 0.005774 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002412 22 C 0.001164 23 C -0.000003 24 C -0.000002 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 0.000005 33 H 0.000987 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016778 43 H 0.497269 Mulliken charges: 1 1 S 0.449003 2 F -0.308734 3 F -0.321616 4 O -0.565879 5 H 0.359390 6 N -0.521089 7 N -0.285861 8 N -0.297267 9 N -0.495015 10 N -0.532853 11 C 0.186622 12 C 0.283498 13 C -0.072210 14 C 0.142196 15 C -0.009549 16 C -0.234120 17 C 0.345708 18 C -0.241997 19 C -0.208644 20 C 0.294280 21 C -0.064148 22 C 0.048594 23 C -0.343452 24 C 0.290321 25 C 0.054887 26 C -0.150807 27 C -0.114171 28 C 0.045792 29 C -0.108379 30 C -0.133521 31 C 0.287924 32 H 0.166116 33 H 0.192624 34 H 0.158669 35 H 0.143659 36 H 0.217964 37 H 0.235949 38 H 0.169406 39 H 0.181397 40 H 0.180302 41 H 0.176364 42 H 0.197586 43 H 0.201057 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.449003 2 F -0.308734 3 F -0.321616 4 O -0.206489 6 N -0.521089 7 N -0.285861 8 N -0.297267 9 N -0.495015 10 N -0.532853 11 C 0.352738 12 C 0.476122 13 C 0.326433 14 C 0.142196 15 C -0.009549 16 C -0.075450 17 C 0.345708 18 C -0.098337 19 C -0.208644 20 C 0.294280 21 C 0.153816 22 C 0.048594 23 C -0.107503 24 C 0.290321 25 C 0.054887 26 C 0.018599 27 C 0.067225 28 C 0.045792 29 C 0.071923 30 C 0.042843 31 C 0.287924 Electronic spatial extent (au): = 101932.9846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4863 Y= -10.8923 Z= 8.4881 Tot= 13.8176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.1402 YY= -339.5400 ZZ= -157.5664 XY= -12.2161 XZ= 42.4601 YZ= -28.1167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9420 YY= -113.4578 ZZ= 68.5158 XY= -12.2161 XZ= 42.4601 YZ= -28.1167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.6831 YYY= -5943.6405 ZZZ= -4925.3682 XYY= -595.7104 XXY= -1401.3749 XXZ= -1138.6771 XZZ= 109.7114 YZZ= -2179.2195 YYZ= -2026.1960 XYZ= 198.7279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7434.6057 YYYY= -84270.5935 ZZZZ= -108652.2092 XXXY= -8380.8663 XXXZ= -5457.0347 YYYX= -11096.4878 YYYZ= -38175.8235 ZZZX= -582.6642 ZZZY= -50441.0039 XXYY= -12480.0985 XXZZ= -12298.7954 YYZZ= -34999.9147 XXYZ= -8966.8899 YYXZ= -1159.7609 ZZXY= 75.0352 N-N= 2.815120519792D+03 E-N=-9.735110552333D+03 KE= 1.741022196193D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\03-Apr-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,2.18095748 32,5.3373651309,7.760747855\F,-0.0660421474,7.3980471633,1.2353425432\ F,2.9421467171,10.1395607332,4.857015644\O,2.6665315706,5.910045547,5. 0753155797\H,1.7184338703,5.7310428928,5.0093646099\N,4.8652354909,6.1 910385311,1.5806652098\N,4.8240454101,8.2095918964,2.6025781373\N,4.67 33334651,7.2149634382,3.5051336537\N,1.850564364,7.7179117414,8.777709 4833\N,-0.0328964451,9.1468706355,15.9990221022\C,4.9384869428,7.54379 86204,1.4682152448\C,4.6893577741,6.0234833037,2.8787126247\C,4.376278 1393,7.5053586787,4.8827126407\C,2.8661339403,7.3035824949,5.167759470 4\C,2.0337614057,8.0868408532,4.1055469466\C,1.298553551,7.3798054317, 3.1508883921\C,0.6371265048,8.089835874,2.1577124385\C,0.6414547318,9. 4872242574,2.1228230386\C,1.4028743272,10.1805864366,3.0493749367\C,2. 0959027002,9.4766694301,3.9983045347\C,2.5006248994,7.8343146736,6.496 1797885\C,2.1651045998,7.109387903,7.6227766399\C,1.7725041669,5.49402 13204,9.3868938184\C,1.638496213,6.8415834314,9.7650509979\C,1.2823628 361,7.3130672084,11.1102140569\C,1.2031015778,6.4329679011,12.19867875 84\C,0.8639212186,6.9004684889,13.4594620509\C,0.6003768322,8.26475310 06,13.6446407703\C,0.6794914245,9.1547924187,12.5634188836\C,1.0190039 133,8.6768026354,11.3079278693\C,0.251182965,8.7510540141,14.943065319 4\H,5.0883876793,8.0531152414,0.5259687526\H,4.5707573105,5.0888092156 ,3.4058621905\H,1.2734696944,6.2968030834,3.1257613336\H,0.0087638337, 9.9852757917,1.3871772535\H,2.498175226,8.912171394,6.6180648471\H,1.6 334632798,4.6155534038,10.0036085789\H,1.414537396,5.3760700608,12.075 3086359\H,0.8051309698,6.217808518,14.3005152173\H,0.474127701,10.2095 43911,12.7136406637\H,1.0827948084,9.3547804688,10.4637496737\H,4.6662 58589,8.5358775688,5.0748265735\H,4.9407220694,6.8333561568,5.53326124 01\\Version=ES64L-G16RevA.03\HF=-1753.5910575\RMSD=9.630e-09\RMSF=3.49 9e-07\Dipole=0.1913376,-4.285367,3.3394863\Quadrupole=33.4132637,-84.3 530726,50.9398089,-9.0823864,31.568025,-20.904097\PG=C01 [X(C21H13F2N5 O1S1)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 8 hours 55 minutes 39.7 seconds. Elapsed time: 0 days 2 hours 15 minutes 12.7 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 19:16:35 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-44,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-121039.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1809574832,5.3373651309,7.760747855 F,0,-0.0660421474,7.3980471633,1.2353425432 F,0,2.9421467171,10.1395607332,4.857015644 O,0,2.6665315706,5.910045547,5.0753155797 H,0,1.7184338703,5.7310428928,5.0093646099 N,0,4.8652354909,6.1910385311,1.5806652098 N,0,4.8240454101,8.2095918964,2.6025781373 N,0,4.6733334651,7.2149634382,3.5051336537 N,0,1.850564364,7.7179117414,8.7777094833 N,0,-0.0328964451,9.1468706355,15.9990221022 C,0,4.9384869428,7.5437986204,1.4682152448 C,0,4.6893577741,6.0234833037,2.8787126247 C,0,4.3762781393,7.5053586787,4.8827126407 C,0,2.8661339403,7.3035824949,5.1677594704 C,0,2.0337614057,8.0868408532,4.1055469466 C,0,1.298553551,7.3798054317,3.1508883921 C,0,0.6371265048,8.089835874,2.1577124385 C,0,0.6414547318,9.4872242574,2.1228230386 C,0,1.4028743272,10.1805864366,3.0493749367 C,0,2.0959027002,9.4766694301,3.9983045347 C,0,2.5006248994,7.8343146736,6.4961797885 C,0,2.1651045998,7.109387903,7.6227766399 C,0,1.7725041669,5.4940213204,9.3868938184 C,0,1.638496213,6.8415834314,9.7650509979 C,0,1.2823628361,7.3130672084,11.1102140569 C,0,1.2031015778,6.4329679011,12.1986787584 C,0,0.8639212186,6.9004684889,13.4594620509 C,0,0.6003768322,8.2647531006,13.6446407703 C,0,0.6794914245,9.1547924187,12.5634188836 C,0,1.0190039133,8.6768026354,11.3079278693 C,0,0.251182965,8.7510540141,14.9430653194 H,0,5.0883876793,8.0531152414,0.5259687526 H,0,4.5707573105,5.0888092156,3.4058621905 H,0,1.2734696944,6.2968030834,3.1257613336 H,0,0.0087638337,9.9852757917,1.3871772535 H,0,2.498175226,8.912171394,6.6180648471 H,0,1.6334632798,4.6155534038,10.0036085789 H,0,1.414537396,5.3760700608,12.0753086359 H,0,0.8051309698,6.217808518,14.3005152173 H,0,0.474127701,10.209543911,12.7136406637 H,0,1.0827948084,9.3547804688,10.4637496737 H,0,4.666258589,8.5358775688,5.0748265735 H,0,4.9407220694,6.8333561568,5.5332612401 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7775 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.684 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3505 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3758 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4108 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3206 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3203 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3462 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4389 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3428 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3371 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1629 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.55 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5603 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4765 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3971 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3885 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3978 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3853 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0907 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3698 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3811 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.406 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0823 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4692 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4029 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3868 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0849 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4027 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3856 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.085 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8569 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.0262 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4006 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2581 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.8326 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.9214 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.799 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0404 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2186 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2408 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5384 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2838 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1871 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5291 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.5449 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7758 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8357 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.525 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.2889 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8705 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7369 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0713 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2714 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.2203 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.0914 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.4573 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4637 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9083 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3595 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7282 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2653 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.9119 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3339 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7792 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8413 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.0367 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1348 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.781 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.9626 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.3436 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.7342 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.8592 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.2584 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3122 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.4277 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7752 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7647 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.3762 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8391 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3916 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7648 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4838 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2786 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.234 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5383 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1092 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3524 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5328 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8138 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6508 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6152 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3953 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9892 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.3396 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.7949 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.8654 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.5618 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.963 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4751 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.5978 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.137 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2652 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0153 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9977 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4659 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.2215 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0822 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3648 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.1586 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.8662 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.1897 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1923 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6596 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6156 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.3661 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.67 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.644 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2949 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.1823 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.8525 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.1302 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.1144 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.8683 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.5386 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.3491 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.0253 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.9711 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1413 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.4651 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7332 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.1187 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6818 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9755 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1613 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -51.0493 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -169.4075 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.6007 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.1887 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -50.1695 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2044 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.415 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.2268 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8683 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.8163 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.7302 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.2178 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.6634 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.3887 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 8.2829 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.2154 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -108.6268 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.8749 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 131.9558 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -48.5425 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.6616 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.763 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.499 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.9255 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.017 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.1201 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.9952 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.1078 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.6953 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.7664 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.1489 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.3128 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.9108 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.5247 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.5857 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.9788 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0117 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.4337 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.7193 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.3172 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.576 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 179.9982 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9337 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4885 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3206 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6257 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.8966 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.4085 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -172.6367 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 7.2127 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 8.0956 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -172.055 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.9467 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6492 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.2042 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.1998 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9565 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0556 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1907 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9083 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0826 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8804 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.3342 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.4637 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0548 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9593 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7439 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1606 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0682 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9918 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9726 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.1038 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0556 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9555 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8675 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0323 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180957 5.337365 7.760748 2 9 0 -0.066042 7.398047 1.235343 3 9 0 2.942147 10.139561 4.857016 4 8 0 2.666532 5.910046 5.075316 5 1 0 1.718434 5.731043 5.009365 6 7 0 4.865235 6.191039 1.580665 7 7 0 4.824045 8.209592 2.602578 8 7 0 4.673333 7.214963 3.505134 9 7 0 1.850564 7.717912 8.777709 10 7 0 -0.032896 9.146871 15.999022 11 6 0 4.938487 7.543799 1.468215 12 6 0 4.689358 6.023483 2.878713 13 6 0 4.376278 7.505359 4.882713 14 6 0 2.866134 7.303582 5.167759 15 6 0 2.033761 8.086841 4.105547 16 6 0 1.298554 7.379805 3.150888 17 6 0 0.637127 8.089836 2.157712 18 6 0 0.641455 9.487224 2.122823 19 6 0 1.402874 10.180586 3.049375 20 6 0 2.095903 9.476669 3.998305 21 6 0 2.500625 7.834315 6.496180 22 6 0 2.165105 7.109388 7.622777 23 6 0 1.772504 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203102 6.432968 12.198679 27 6 0 0.863921 6.900468 13.459462 28 6 0 0.600377 8.264753 13.644641 29 6 0 0.679491 9.154792 12.563419 30 6 0 1.019004 8.676803 11.307928 31 6 0 0.251183 8.751054 14.943065 32 1 0 5.088388 8.053115 0.525969 33 1 0 4.570757 5.088809 3.405862 34 1 0 1.273470 6.296803 3.125761 35 1 0 0.008764 9.985276 1.387177 36 1 0 2.498175 8.912171 6.618065 37 1 0 1.633463 4.615553 10.003609 38 1 0 1.414537 5.376070 12.075309 39 1 0 0.805131 6.217809 14.300515 40 1 0 0.474128 10.209544 12.713641 41 1 0 1.082795 9.354780 10.463750 42 1 0 4.666259 8.535878 5.074827 43 1 0 4.940722 6.833356 5.533261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202523 0.000000 3 F 5.663228 5.448083 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817627 4.495164 4.577741 0.967099 0.000000 6 N 6.791725 5.088577 5.479377 4.138337 4.676530 7 N 6.468564 5.142071 3.514087 4.007145 4.645498 8 N 5.277079 5.258056 3.657576 2.862785 3.632652 9 N 2.609669 7.788645 4.735797 4.200227 4.262104 10 N 9.342518 14.866934 11.575000 11.708600 11.640774 11 C 7.215836 5.012064 4.712465 4.565315 5.118063 12 C 5.531464 5.215738 4.889634 2.988270 3.667641 13 C 4.219326 5.748829 2.999402 2.346349 3.198183 14 C 3.325517 4.906168 2.853964 1.410791 1.953250 15 C 4.576219 3.622387 2.367177 2.465621 2.542853 16 C 5.118692 2.351972 3.637103 2.781183 2.519653 17 C 6.430670 1.350475 4.098869 4.169218 3.855522 18 C 7.167817 2.377569 3.632428 5.061063 4.858076 19 C 6.801415 3.631935 2.374575 4.892728 4.872327 20 C 5.594377 4.077822 1.375841 3.769135 3.898005 21 C 2.817104 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772049 4.175545 2.859967 2.988189 23 C 1.683961 8.570493 6.593095 4.422903 4.384275 24 C 2.564014 8.716136 6.055161 4.890628 4.884285 25 C 3.991215 9.966870 7.060201 6.348574 6.317699 26 C 4.674589 11.078666 8.406136 7.290911 7.241858 27 C 6.054190 12.269536 9.424056 8.632743 8.573325 28 C 6.759292 12.457366 9.285534 9.123978 9.068502 29 C 6.316075 11.487702 8.091850 8.399310 8.358540 30 C 5.008439 10.211245 6.888571 7.015322 6.988462 31 C 8.183091 13.777987 10.530795 10.548826 10.485786 32 H 8.256542 5.244089 5.264748 5.581639 6.070375 33 H 4.973726 5.616373 5.501664 2.662251 3.334581 34 H 4.819456 2.565290 4.533047 2.427131 2.016442 35 H 8.181925 2.592759 4.546242 6.105210 5.843091 36 H 3.766376 6.151543 2.192006 3.379523 3.649040 37 H 2.418923 9.354843 7.662554 5.199136 5.118008 38 H 4.382275 11.125887 8.782266 7.131095 7.081379 39 H 6.740670 13.147268 10.446371 9.416148 9.348612 40 H 7.154197 11.829946 8.235446 9.035283 8.997841 41 H 4.965059 9.503269 5.958904 6.588599 6.579197 42 H 4.860183 6.199271 2.364699 3.300591 4.069527 43 H 3.849154 6.622588 3.922066 2.496830 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262866 0.000000 8 N 2.188339 1.351520 0.000000 9 N 7.950914 6.871360 6.001753 0.000000 10 N 15.511855 14.280514 13.489926 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441141 12 C 1.320581 2.207592 1.346211 6.762248 14.289778 13 C 3.587483 2.428055 1.438852 4.647086 12.070945 14 C 4.254575 3.351779 2.457264 3.772902 11.363025 15 C 4.241031 3.171698 2.843942 4.690285 12.118147 16 C 4.074308 3.663097 3.397323 5.663934 13.037247 17 C 4.670687 4.212189 4.344181 6.740558 13.897773 18 C 5.385081 4.399611 4.830114 6.991418 13.896744 19 C 5.482841 3.973520 4.438304 6.251321 13.069941 20 C 4.930472 3.316067 3.464344 5.098640 12.192529 21 C 5.696843 4.549643 3.748415 2.375185 9.921973 22 C 6.681406 5.786433 4.822587 1.342798 8.896293 23 C 8.425439 7.919165 6.780233 2.307138 7.766790 24 C 8.821521 7.957398 6.966794 1.337074 6.853488 25 C 10.242472 9.258895 8.327398 2.434611 5.384532 26 C 11.234410 10.409264 9.393176 3.711242 4.830690 27 C 12.554665 11.630491 10.662982 4.853914 3.507131 28 C 12.962593 11.822418 10.977278 5.054604 2.592736 29 C 12.121269 10.830008 10.087926 4.215167 3.508693 30 C 10.751379 9.512084 8.739262 2.830719 4.830510 31 C 14.366520 13.171631 12.358854 6.452675 1.162934 32 H 2.151630 2.099207 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008896 34 H 3.911431 4.066825 3.542035 5.856373 13.249540 35 H 6.165954 5.274200 5.823966 7.946895 14.635938 36 H 6.195396 4.693338 4.159588 2.551415 9.719247 37 H 9.158192 8.824521 7.630722 3.342841 7.697699 38 H 11.077411 10.458786 9.351427 4.067985 5.631121 39 H 13.352144 12.528392 11.510759 5.817613 3.488068 40 H 12.624316 11.187277 10.554499 4.857403 3.489997 41 H 10.159986 8.781027 8.117458 2.472153 5.650419 42 H 4.212722 2.498674 2.051536 4.723192 11.907704 43 H 4.005157 3.239837 2.080967 4.567051 11.816149 11 12 13 14 15 11 C 0.000000 12 C 2.088762 0.000000 13 C 3.460686 2.511969 0.000000 14 C 4.247232 3.194141 1.550000 0.000000 15 C 3.960788 3.579771 2.535644 1.560331 0.000000 16 C 4.013402 3.662136 3.533747 2.555560 1.397069 17 C 4.390360 4.605457 4.663528 3.827147 2.396801 18 C 4.761292 5.380928 5.049127 4.357652 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268211 4.461389 3.141394 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543167 2.560520 3.652885 23 C 8.771004 7.151558 5.577882 4.719283 5.889278 24 C 8.956591 7.576193 5.636779 4.780756 5.808346 25 C 10.314486 9.001570 6.956368 6.149893 7.087220 26 C 11.416212 9.959088 8.046268 7.277188 8.302052 27 C 12.680929 11.285182 9.287797 8.539537 9.501144 28 C 12.946208 11.732360 9.571076 8.826949 9.647826 29 C 11.993243 10.939729 8.682172 7.931214 8.631927 30 C 10.652042 9.568870 7.343498 6.557384 7.297402 31 C 14.317816 13.140991 10.944353 10.222023 11.003207 32 H 1.081528 3.132736 4.448410 5.200618 4.705875 33 H 3.149075 1.079615 2.838771 3.303823 3.989248 34 H 4.211272 3.435699 3.764957 2.778478 2.177673 35 H 5.501777 6.310978 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918534 2.196893 2.685069 37 H 9.609929 7.879397 6.488265 5.668370 6.855451 38 H 11.385416 9.783709 8.064689 7.316876 8.440901 39 H 13.546616 12.065760 10.154107 9.425172 10.437442 40 H 12.389362 11.489868 9.157665 8.432475 9.002089 41 H 9.953173 9.035354 6.739093 5.952749 6.552767 42 H 3.750463 3.337001 1.087642 2.183492 2.840982 43 H 4.126661 2.786702 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435141 1.397831 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583647 4.728659 5.031389 4.311672 3.016705 22 C 4.563093 5.758726 6.182645 5.561408 4.329620 23 C 6.532119 7.764560 8.366102 7.890796 6.708425 24 C 6.644727 7.773833 8.148445 7.503650 6.356749 25 C 7.959622 9.009272 9.268814 8.556536 7.478120 26 C 9.097699 10.192475 10.543567 9.889101 8.792460 27 C 10.328861 11.366423 11.630141 10.927926 9.882717 28 C 10.554119 11.488319 11.586561 10.796948 9.836521 29 C 9.598414 10.460146 10.445956 9.596487 8.687405 30 C 8.264239 9.176971 9.228514 8.403120 7.431695 31 C 11.917749 12.808256 12.847290 12.034526 11.122828 32 H 4.659012 4.741061 4.937796 4.947395 4.799853 33 H 4.002623 5.102694 6.035865 6.007392 5.072397 34 H 1.083584 2.134717 3.403545 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902497 4.897479 3.942602 2.709912 37 H 7.396826 8.638369 9.317942 8.909777 7.740024 38 H 9.147332 10.311528 10.795889 10.225018 9.083896 39 H 11.220868 12.287407 12.609998 11.943578 10.882179 40 H 10.006664 10.767885 10.616740 9.708833 8.895187 41 H 7.577930 8.413618 8.353645 7.467085 6.545474 42 H 4.047157 4.994238 5.081184 4.178181 2.941210 43 H 4.386308 5.611952 6.095720 5.467176 4.175667 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789902 2.423975 0.000000 24 C 3.523393 2.222245 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013804 4.724603 3.018605 2.505809 1.402003 27 C 7.213749 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968524 3.755195 2.422232 30 C 5.104695 4.165414 3.793182 2.476342 1.402934 31 C 8.789214 7.742402 6.617683 5.690567 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258543 6.615675 7.218702 8.667058 34 H 3.902508 4.656013 6.332083 6.671596 8.048873 35 H 6.077657 7.197447 9.342249 9.095471 10.163670 36 H 1.084729 2.090553 4.458336 3.863923 4.920847 37 H 4.838848 3.488583 1.082301 2.238782 2.936738 38 H 6.192676 4.836609 2.714706 2.745028 2.168141 39 H 8.148340 6.872891 5.059976 4.653389 3.406665 40 H 6.957386 6.195746 5.915165 4.625267 3.407902 41 H 4.479249 3.779459 4.067036 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026515 43 H 2.807704 3.485157 5.165453 5.367756 6.687011 26 27 28 29 30 26 C 0.000000 27 C 1.386786 0.000000 28 C 2.410295 1.401791 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421182 2.794372 2.409411 1.385641 0.000000 31 C 3.716360 2.449733 1.429801 2.451361 3.716085 32 H 12.408565 13.654668 13.866744 12.866711 11.541209 33 H 9.511125 10.867273 11.431672 10.748722 9.377169 34 H 9.074212 10.359417 10.722533 9.878780 8.525081 35 H 11.442635 12.489491 12.391756 11.227108 10.057533 36 H 6.242349 7.315904 7.307090 6.222034 4.923227 37 H 2.882107 4.213782 5.257475 5.297866 4.309589 38 H 1.084877 2.131396 3.386761 3.880372 3.411767 39 H 2.149975 1.084828 2.159184 3.414552 3.879172 40 H 3.880608 3.414406 2.159841 1.085008 2.149934 41 H 3.400212 3.878897 3.396904 2.147384 1.084601 42 H 8.195423 9.350639 9.489290 8.506256 7.223149 43 H 7.652314 8.913443 9.310315 8.542264 7.219761 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852152 4.165194 0.000000 34 H 12.112683 4.939347 3.522756 0.000000 35 H 13.614117 5.502500 6.990154 4.269307 0.000000 36 H 8.624417 6.675389 5.406657 4.531693 5.891596 37 H 6.588725 10.657344 7.237536 7.089498 10.281851 38 H 4.579076 12.411728 9.230577 8.997891 11.724211 39 H 2.671528 14.541416 11.582230 11.184843 13.475248 40 H 2.673431 13.209123 11.385914 10.386333 11.338238 41 H 4.595686 10.793452 8.954226 7.951959 9.161617 42 H 10.813017 4.593839 3.831037 4.508140 6.114881 43 H 10.687084 5.155831 2.775994 4.419580 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592404 2.217714 0.000000 39 H 8.315409 4.660125 2.455900 0.000000 40 H 6.552556 6.323058 4.965310 4.308327 0.000000 41 H 4.121710 4.793249 4.305498 4.963714 2.482560 42 H 2.687707 6.989970 8.340553 10.266211 8.872801 43 H 3.385898 5.986703 7.573377 9.713226 9.105326 41 42 43 41 H 0.000000 42 H 6.523213 0.000000 43 H 6.749141 1.784397 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400438 0.0577834 0.0549564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1652855385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205197920 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121039.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3239 1789. Error on total polarization charges = 0.00998 SCF Done: E(RAPFD) = -1753.59105752 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.35020018D-01 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.23D+03 2.53D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.10D+02 4.38D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.47D+00 2.30D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.52D-02 1.41D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.73D-05 8.58D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.14D-07 2.52D-05. 53 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.62D-10 8.65D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.95D-13 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-13 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 650.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04370 -24.75444 -24.75043 -19.23612 -14.46795 Alpha occ. eigenvalues -- -14.41012 -14.39958 -14.38400 -14.36811 -10.32528 Alpha occ. eigenvalues -- -10.31533 -10.29725 -10.29529 -10.29350 -10.28917 Alpha occ. eigenvalues -- -10.28148 -10.28017 -10.27536 -10.27320 -10.26909 Alpha occ. eigenvalues -- -10.26051 -10.26032 -10.25040 -10.24931 -10.24851 Alpha occ. eigenvalues -- -10.24528 -10.24075 -10.22741 -10.21924 -10.19361 Alpha occ. eigenvalues -- -8.05874 -6.00494 -6.00123 -5.99940 -1.24023 Alpha occ. eigenvalues -- -1.23003 -1.11281 -1.09448 -1.02544 -0.93899 Alpha occ. eigenvalues -- -0.93463 -0.90823 -0.88810 -0.87101 -0.85978 Alpha occ. eigenvalues -- -0.85649 -0.82623 -0.79325 -0.79208 -0.76431 Alpha occ. eigenvalues -- -0.75445 -0.73784 -0.68862 -0.67796 -0.65188 Alpha occ. eigenvalues -- -0.64871 -0.63248 -0.62356 -0.61863 -0.60841 Alpha occ. eigenvalues -- -0.59493 -0.58232 -0.56487 -0.56079 -0.54552 Alpha occ. eigenvalues -- -0.53774 -0.52907 -0.51693 -0.50821 -0.50769 Alpha occ. eigenvalues -- -0.49247 -0.48332 -0.47468 -0.47194 -0.46781 Alpha occ. eigenvalues -- -0.46690 -0.45546 -0.45342 -0.44788 -0.44384 Alpha occ. eigenvalues -- -0.43774 -0.43452 -0.42919 -0.42481 -0.42289 Alpha occ. eigenvalues -- -0.41866 -0.40000 -0.39653 -0.38462 -0.38347 Alpha occ. eigenvalues -- -0.38203 -0.37664 -0.36811 -0.35740 -0.35265 Alpha occ. eigenvalues -- -0.34603 -0.33595 -0.33439 -0.32514 -0.32114 Alpha occ. eigenvalues -- -0.30534 -0.29560 -0.28918 -0.28021 -0.26851 Alpha occ. eigenvalues -- -0.26364 -0.24101 -0.19300 Alpha virt. eigenvalues -- -0.15798 -0.07703 -0.02792 -0.01770 -0.00228 Alpha virt. eigenvalues -- 0.00458 0.00802 0.01325 0.02683 0.03252 Alpha virt. eigenvalues -- 0.05084 0.06609 0.08693 0.09724 0.10371 Alpha virt. eigenvalues -- 0.10876 0.12017 0.12745 0.13757 0.14238 Alpha virt. eigenvalues -- 0.15043 0.15350 0.15763 0.16458 0.16988 Alpha virt. eigenvalues -- 0.17302 0.17604 0.17729 0.18441 0.19225 Alpha virt. eigenvalues -- 0.19818 0.20409 0.20769 0.22022 0.22263 Alpha virt. eigenvalues -- 0.23074 0.23936 0.24789 0.25648 0.26776 Alpha virt. eigenvalues -- 0.27228 0.28629 0.29358 0.30043 0.30404 Alpha virt. eigenvalues -- 0.32263 0.32625 0.34296 0.34829 0.35356 Alpha virt. eigenvalues -- 0.36156 0.37237 0.38365 0.39829 0.40062 Alpha virt. eigenvalues -- 0.41164 0.43173 0.44455 0.45258 0.46534 Alpha virt. eigenvalues -- 0.47481 0.48561 0.49186 0.49680 0.50101 Alpha virt. eigenvalues -- 0.50536 0.51444 0.52339 0.53112 0.53228 Alpha virt. eigenvalues -- 0.53722 0.53986 0.54732 0.54974 0.55659 Alpha virt. eigenvalues -- 0.55995 0.56490 0.57080 0.57743 0.57907 Alpha virt. eigenvalues -- 0.58738 0.59227 0.59405 0.59691 0.60128 Alpha virt. eigenvalues -- 0.61048 0.61389 0.61943 0.62288 0.62593 Alpha virt. eigenvalues -- 0.63899 0.64302 0.65033 0.65424 0.66212 Alpha virt. eigenvalues -- 0.66476 0.66742 0.67017 0.67318 0.68123 Alpha virt. eigenvalues -- 0.70299 0.70412 0.70966 0.71274 0.72347 Alpha virt. eigenvalues -- 0.72471 0.72786 0.73729 0.74954 0.75881 Alpha virt. eigenvalues -- 0.76608 0.76948 0.77385 0.77642 0.78503 Alpha virt. eigenvalues -- 0.78810 0.79093 0.79799 0.80151 0.80745 Alpha virt. eigenvalues -- 0.82190 0.82358 0.83181 0.83566 0.83799 Alpha virt. eigenvalues -- 0.84041 0.84840 0.85791 0.86365 0.86510 Alpha virt. eigenvalues -- 0.86799 0.87677 0.88163 0.88480 0.89034 Alpha virt. eigenvalues -- 0.89953 0.90084 0.90643 0.91612 0.92485 Alpha virt. eigenvalues -- 0.92743 0.93748 0.94399 0.95182 0.96371 Alpha virt. eigenvalues -- 0.97836 0.98627 0.99021 1.00271 1.01438 Alpha virt. eigenvalues -- 1.02073 1.02621 1.04194 1.05475 1.06443 Alpha virt. eigenvalues -- 1.07421 1.09936 1.10592 1.11169 1.12821 Alpha virt. eigenvalues -- 1.13613 1.15296 1.16424 1.16563 1.18160 Alpha virt. eigenvalues -- 1.19380 1.21263 1.21423 1.22566 1.22654 Alpha virt. eigenvalues -- 1.23409 1.24213 1.25070 1.25522 1.27101 Alpha virt. eigenvalues -- 1.27453 1.29456 1.29832 1.30391 1.31410 Alpha virt. eigenvalues -- 1.31742 1.33029 1.34941 1.35223 1.35464 Alpha virt. eigenvalues -- 1.36294 1.36681 1.37210 1.37680 1.38421 Alpha virt. eigenvalues -- 1.39066 1.39963 1.41078 1.41951 1.42801 Alpha virt. eigenvalues -- 1.43674 1.43942 1.45625 1.46684 1.47061 Alpha virt. eigenvalues -- 1.47536 1.48665 1.49685 1.49805 1.50250 Alpha virt. eigenvalues -- 1.51515 1.51912 1.53528 1.53808 1.56563 Alpha virt. eigenvalues -- 1.57910 1.58881 1.61839 1.63159 1.64077 Alpha virt. eigenvalues -- 1.66226 1.66680 1.68417 1.70106 1.71822 Alpha virt. eigenvalues -- 1.72681 1.74422 1.75828 1.76186 1.77146 Alpha virt. eigenvalues -- 1.77826 1.78135 1.79161 1.79738 1.80652 Alpha virt. eigenvalues -- 1.81516 1.82025 1.82997 1.83524 1.84727 Alpha virt. eigenvalues -- 1.85148 1.87258 1.87932 1.88448 1.88680 Alpha virt. eigenvalues -- 1.89568 1.90989 1.91371 1.91822 1.92054 Alpha virt. eigenvalues -- 1.92862 1.92915 1.94935 1.95407 1.95879 Alpha virt. eigenvalues -- 1.96113 1.96819 1.97090 1.98136 1.99439 Alpha virt. eigenvalues -- 2.00105 2.01013 2.02319 2.02795 2.03197 Alpha virt. eigenvalues -- 2.04651 2.05735 2.05781 2.06633 2.07003 Alpha virt. eigenvalues -- 2.08332 2.09291 2.10286 2.10691 2.11055 Alpha virt. eigenvalues -- 2.12503 2.13431 2.14604 2.16126 2.17166 Alpha virt. eigenvalues -- 2.19026 2.20077 2.21891 2.22731 2.24325 Alpha virt. eigenvalues -- 2.24697 2.25583 2.26435 2.27445 2.27803 Alpha virt. eigenvalues -- 2.28522 2.30360 2.30443 2.30815 2.31530 Alpha virt. eigenvalues -- 2.32068 2.32959 2.34489 2.35862 2.37005 Alpha virt. eigenvalues -- 2.37449 2.38850 2.39114 2.39427 2.40218 Alpha virt. eigenvalues -- 2.42155 2.42885 2.43708 2.43909 2.45012 Alpha virt. eigenvalues -- 2.47072 2.47327 2.48145 2.49340 2.49619 Alpha virt. eigenvalues -- 2.50180 2.51044 2.51679 2.52504 2.52826 Alpha virt. eigenvalues -- 2.54554 2.55589 2.57006 2.58321 2.59566 Alpha virt. eigenvalues -- 2.59789 2.60637 2.61425 2.62529 2.63402 Alpha virt. eigenvalues -- 2.63659 2.64034 2.64463 2.65650 2.66309 Alpha virt. eigenvalues -- 2.67332 2.67675 2.69583 2.70614 2.70916 Alpha virt. eigenvalues -- 2.72045 2.74406 2.76408 2.77032 2.78057 Alpha virt. eigenvalues -- 2.80325 2.81935 2.82454 2.82932 2.83171 Alpha virt. eigenvalues -- 2.84846 2.87516 2.88998 2.90685 2.93887 Alpha virt. eigenvalues -- 2.95208 2.96458 2.97549 2.98730 3.04530 Alpha virt. eigenvalues -- 3.04803 3.06875 3.07339 3.09199 3.12882 Alpha virt. eigenvalues -- 3.14677 3.16575 3.18408 3.19141 3.21377 Alpha virt. eigenvalues -- 3.25351 3.26463 3.30437 3.33173 3.36005 Alpha virt. eigenvalues -- 3.38925 3.41372 3.41991 3.44195 3.44791 Alpha virt. eigenvalues -- 3.48719 3.51626 3.52005 3.57522 3.67859 Alpha virt. eigenvalues -- 3.81444 3.83699 3.94950 4.04004 4.04982 Alpha virt. eigenvalues -- 4.06001 4.10482 4.12491 4.13354 4.15482 Alpha virt. eigenvalues -- 4.16207 4.17979 4.18936 4.23349 4.25998 Alpha virt. eigenvalues -- 4.29337 4.33602 4.34709 4.39997 4.42295 Alpha virt. eigenvalues -- 4.42930 4.43859 4.48071 4.53045 4.62816 Alpha virt. eigenvalues -- 4.65924 4.71287 4.79383 4.90759 5.21528 Alpha virt. eigenvalues -- 5.48248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.184998 -0.000000 -0.000003 0.022899 -0.001169 0.000000 2 F -0.000000 9.113857 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.156695 0.000010 0.000001 -0.000000 4 O 0.022899 0.000000 0.000010 8.206160 0.290181 -0.000065 5 H -0.001169 0.000000 0.000001 0.290181 0.372610 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.780012 7 N -0.000000 0.000000 -0.000050 0.000154 0.000003 -0.068473 8 N -0.000026 0.000000 -0.000468 -0.003047 -0.000164 -0.075967 9 N -0.073470 -0.000000 -0.000007 0.000241 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448182 12 C 0.000005 -0.000000 -0.000013 0.002934 -0.000368 0.502698 13 C -0.000125 0.000000 -0.002271 -0.067421 0.008235 0.005791 14 C -0.001877 -0.000020 -0.002670 0.194954 -0.024988 -0.000070 15 C 0.000840 0.004371 -0.062524 -0.036095 -0.005002 -0.000215 16 C -0.000029 -0.041866 0.002024 -0.003702 0.003620 -0.000526 17 C -0.000007 0.271514 0.000147 0.000908 0.000010 -0.000076 18 C 0.000000 -0.042493 0.001836 -0.000006 -0.000028 0.000000 19 C -0.000001 0.004031 -0.038790 -0.000084 0.000010 0.000004 20 C -0.000062 0.000030 0.237739 0.002546 0.000403 0.000029 21 C -0.071920 0.000000 -0.002772 -0.055329 -0.003697 -0.000002 22 C 0.265221 0.000000 0.000903 -0.007319 0.001137 0.000000 23 C 0.315772 0.000000 0.000000 0.000640 -0.000137 0.000000 24 C -0.070458 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001890 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000132 -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 -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000124 -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 0.000000 0.000000 -0.040945 33 H 0.000034 0.000000 0.000000 0.005270 -0.000200 -0.029250 34 H -0.000047 -0.000995 -0.000016 0.008060 0.000626 0.000056 35 H -0.000000 0.000309 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004051 -0.000000 0.019523 0.002606 -0.000021 -0.000000 37 H -0.026915 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000011 -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 0.000080 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012175 0.002858 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0.000573 -0.000021 16 C -0.001113 0.004207 -0.000000 0.000000 0.000591 0.003332 17 C 0.000182 -0.000239 -0.000000 0.000000 0.000454 -0.000016 18 C -0.000147 0.000060 0.000000 0.000000 0.000019 0.000003 19 C 0.000108 -0.000284 -0.000001 0.000000 0.000000 -0.000034 20 C 0.004088 -0.002673 -0.000018 0.000000 0.000029 -0.000034 21 C -0.000131 0.004890 -0.046235 0.000000 -0.000006 0.000349 22 C -0.000001 -0.000005 0.368118 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.108595 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.464510 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064565 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004961 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000126 -0.000098 0.000000 0.000000 28 C 0.000000 -0.000000 -0.000003 -0.099624 0.000000 0.000000 29 C -0.000000 0.000000 0.000609 -0.000063 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009937 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.889243 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0.001110 0.005078 -0.040755 0.246796 -0.041158 0.004741 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 -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004501 0.002268 0.000074 0.000001 0.000001 -0.000154 38 H -0.034874 0.374349 -0.028913 0.003265 0.000495 0.004068 39 H 0.002565 -0.026703 0.380255 -0.038279 0.003635 0.000521 40 H 0.002727 0.000446 0.003723 -0.039089 0.380805 -0.026968 41 H -0.038766 0.004183 0.000432 0.003401 -0.031937 0.378260 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 0.000034 -0.000047 -0.000000 0.004051 2 F 0.000000 -0.000000 0.000000 -0.000995 0.000309 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.019523 4 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-0.038766 0.000000 26 C 0.002268 0.374349 -0.026703 0.000446 0.004183 0.000000 27 C 0.000074 -0.028913 0.380255 0.003723 0.000432 -0.000000 28 C 0.000001 0.003265 -0.038279 -0.039089 0.003401 0.000000 29 C 0.000001 0.000495 0.003635 0.380805 -0.031937 -0.000000 30 C -0.000154 0.004068 0.000521 -0.026968 0.378260 -0.000000 31 C 0.000000 -0.000194 -0.005174 -0.005306 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000070 0.000360 37 H 0.430259 0.002358 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002358 0.519843 -0.003988 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003988 0.505514 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.507046 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508192 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485549 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016778 43 1 S 0.001058 2 F -0.000000 3 F 0.000144 4 O -0.001497 5 H -0.000268 6 N 0.000082 7 N 0.002512 8 N -0.035265 9 N -0.000022 10 N 0.000000 11 C -0.000228 12 C -0.000844 13 C 0.385937 14 C -0.038781 15 C 0.005774 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002412 22 C 0.001164 23 C -0.000003 24 C -0.000002 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 0.000005 33 H 0.000987 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016778 43 H 0.497269 Mulliken charges: 1 1 S 0.449003 2 F -0.308734 3 F -0.321616 4 O -0.565879 5 H 0.359390 6 N -0.521089 7 N -0.285861 8 N -0.297267 9 N -0.495015 10 N -0.532854 11 C 0.186622 12 C 0.283498 13 C -0.072210 14 C 0.142196 15 C -0.009549 16 C -0.234120 17 C 0.345708 18 C -0.241996 19 C -0.208640 20 C 0.294280 21 C -0.064150 22 C 0.048593 23 C -0.343452 24 C 0.290321 25 C 0.054887 26 C -0.150807 27 C -0.114171 28 C 0.045792 29 C -0.108379 30 C -0.133521 31 C 0.287925 32 H 0.166116 33 H 0.192624 34 H 0.158669 35 H 0.143659 36 H 0.217964 37 H 0.235949 38 H 0.169406 39 H 0.181397 40 H 0.180302 41 H 0.176364 42 H 0.197586 43 H 0.201057 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.449003 2 F -0.308734 3 F -0.321616 4 O -0.206489 6 N -0.521089 7 N -0.285861 8 N -0.297267 9 N -0.495015 10 N -0.532854 11 C 0.352738 12 C 0.476122 13 C 0.326433 14 C 0.142196 15 C -0.009549 16 C -0.075450 17 C 0.345708 18 C -0.098337 19 C -0.208640 20 C 0.294280 21 C 0.153813 22 C 0.048593 23 C -0.107503 24 C 0.290321 25 C 0.054887 26 C 0.018599 27 C 0.067225 28 C 0.045792 29 C 0.071923 30 C 0.042843 31 C 0.287925 APT charges: 1 1 S 0.556463 2 F -0.836699 3 F -0.338508 4 O -0.532671 5 H 0.247485 6 N -0.629127 7 N -0.315057 8 N -0.407107 9 N 0.149850 10 N -0.625327 11 C 0.306953 12 C 0.426907 13 C 0.569114 14 C -0.057394 15 C 0.499343 16 C -0.295221 17 C 0.789916 18 C 0.713604 19 C -1.046992 20 C 0.061985 21 C 0.756771 22 C -0.193365 23 C -0.755571 24 C -0.216079 25 C 0.192587 26 C -0.186278 27 C 0.057534 28 C -0.110130 29 C -0.007569 30 C -0.223172 31 C 0.528886 32 H 0.075375 33 H 0.128938 34 H 0.126913 35 H -0.090002 36 H 0.084329 37 H 0.187741 38 H 0.099668 39 H 0.060949 40 H 0.065543 41 H 0.114677 42 H 0.068082 43 H -0.003346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.556463 2 F -0.836699 3 F -0.338508 4 O -0.285186 6 N -0.629127 7 N -0.315057 8 N -0.407107 9 N 0.149850 10 N -0.625327 11 C 0.382328 12 C 0.555845 13 C 0.633850 14 C -0.057394 15 C 0.499343 16 C -0.168308 17 C 0.789916 18 C 0.623602 19 C -1.046992 20 C 0.061985 21 C 0.841100 22 C -0.193365 23 C -0.567829 24 C -0.216079 25 C 0.192587 26 C -0.086610 27 C 0.118483 28 C -0.110130 29 C 0.057974 30 C -0.108495 31 C 0.528886 Electronic spatial extent (au): = 101932.9846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4863 Y= -10.8923 Z= 8.4880 Tot= 13.8175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.1403 YY= -339.5389 ZZ= -157.5675 XY= -12.2162 XZ= 42.4598 YZ= -28.1173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9419 YY= -113.4566 ZZ= 68.5147 XY= -12.2162 XZ= 42.4598 YZ= -28.1173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.6834 YYY= -5943.6258 ZZZ= -4925.3801 XYY= -595.7099 XXY= -1401.3753 XXZ= -1138.6778 XZZ= 109.7094 YZZ= -2179.2275 YYZ= -2026.1983 XYZ= 198.7264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7434.6065 YYYY= -84270.4146 ZZZZ= -108652.3537 XXXY= -8380.8680 XXXZ= -5457.0368 YYYX= -11096.4748 YYYZ= -38175.8243 ZZZX= -582.6782 ZZZY= -50441.1004 XXYY= -12480.1006 XXZZ= -12298.8012 YYZZ= -34999.9748 XXYZ= -8966.8948 YYXZ= -1159.7688 ZZXY= 75.0222 N-N= 2.815120519792D+03 E-N=-9.735110578224D+03 KE= 1.741022198935D+03 Exact polarizability: 214.325 -60.209 531.299 12.844-312.2621205.830 Approx polarizability: 287.135-187.3711258.737 205.456********2292.893 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7815 -2.4340 -0.0011 0.0005 0.0017 3.3417 Low frequencies --- 12.1211 12.7927 28.2629 Diagonal vibrational polarizability: 288.5959819 240.8640832 460.7190928 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.9665 12.5750 28.1841 Red. masses -- 4.0727 8.2588 8.2118 Frc consts -- 0.0003 0.0008 0.0038 IR Inten -- 0.4018 0.5821 2.9215 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 -0.00 0.06 -0.02 0.01 -0.13 -0.08 0.01 2 9 0.05 0.03 -0.07 -0.19 0.06 0.21 0.07 -0.06 -0.01 3 9 -0.01 0.00 0.01 0.17 -0.04 -0.01 0.02 -0.08 0.05 4 8 -0.06 0.01 -0.00 0.08 -0.03 -0.00 0.03 -0.09 0.00 5 1 -0.06 0.02 -0.00 0.08 -0.02 0.02 0.03 -0.09 -0.02 6 7 0.00 -0.04 0.03 -0.10 0.01 -0.12 -0.08 0.28 -0.14 7 7 0.01 -0.03 0.02 0.00 -0.01 -0.07 0.08 0.16 0.11 8 7 -0.01 -0.03 0.02 0.02 -0.03 -0.09 0.02 0.06 -0.01 9 7 -0.02 0.01 0.00 0.10 -0.01 -0.00 -0.03 -0.06 -0.00 10 7 0.03 -0.03 0.03 -0.22 0.03 -0.09 0.17 0.16 -0.01 11 6 0.02 -0.04 0.03 -0.07 0.01 -0.09 0.02 0.29 0.03 12 6 -0.02 -0.03 0.03 -0.04 -0.01 -0.11 -0.08 0.14 -0.15 13 6 -0.03 -0.02 0.02 0.09 -0.05 -0.06 0.03 -0.07 0.02 14 6 -0.04 0.01 -0.00 0.10 -0.03 0.00 0.03 -0.09 0.02 15 6 -0.01 0.01 -0.02 0.05 -0.01 0.05 0.03 -0.08 0.02 16 6 0.01 0.02 -0.04 -0.04 0.02 0.11 0.04 -0.07 0.01 17 6 0.04 0.03 -0.05 -0.09 0.04 0.16 0.05 -0.06 0.01 18 6 0.05 0.03 -0.05 -0.06 0.04 0.17 0.04 -0.06 0.03 19 6 0.03 0.02 -0.03 0.03 0.01 0.11 0.03 -0.07 0.04 20 6 0.01 0.01 -0.02 0.09 -0.01 0.05 0.03 -0.07 0.04 21 6 -0.04 0.01 -0.00 0.15 -0.03 0.01 0.02 -0.09 0.01 22 6 -0.04 0.01 -0.00 0.11 -0.02 0.01 -0.04 -0.08 0.00 23 6 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.16 -0.06 0.00 24 6 -0.00 0.01 0.00 0.05 -0.00 -0.01 -0.09 -0.05 -0.00 25 6 0.01 0.00 0.01 0.01 0.01 -0.02 -0.06 -0.01 -0.01 26 6 0.24 0.03 0.05 0.10 0.04 0.01 -0.01 0.02 0.02 27 6 0.25 0.03 0.05 0.05 0.04 -0.01 0.04 0.06 0.02 28 6 0.02 -0.01 0.02 -0.10 0.02 -0.06 0.04 0.07 -0.01 29 6 -0.21 -0.04 -0.02 -0.19 -0.01 -0.08 -0.02 0.03 -0.05 30 6 -0.21 -0.03 -0.03 -0.13 -0.01 -0.07 -0.07 -0.01 -0.04 31 6 0.03 -0.02 0.02 -0.16 0.03 -0.08 0.11 0.11 -0.01 32 1 0.04 -0.04 0.03 -0.10 0.03 -0.09 0.05 0.40 0.09 33 1 -0.04 -0.02 0.03 -0.04 -0.02 -0.13 -0.14 0.08 -0.27 34 1 -0.00 0.02 -0.03 -0.08 0.02 0.10 0.05 -0.07 -0.01 35 1 0.08 0.03 -0.07 -0.11 0.06 0.22 0.04 -0.06 0.03 36 1 -0.05 0.01 -0.01 0.19 -0.03 0.02 0.05 -0.09 0.02 37 1 -0.01 0.01 0.01 -0.03 -0.00 -0.00 -0.22 -0.05 0.00 38 1 0.43 0.07 0.08 0.23 0.06 0.04 -0.00 0.02 0.05 39 1 0.43 0.05 0.09 0.12 0.06 0.02 0.08 0.09 0.05 40 1 -0.38 -0.07 -0.05 -0.30 -0.02 -0.12 -0.02 0.03 -0.07 41 1 -0.39 -0.06 -0.06 -0.20 -0.03 -0.09 -0.10 -0.04 -0.07 42 1 -0.02 -0.02 0.02 0.12 -0.06 -0.06 0.04 -0.10 0.12 43 1 -0.05 -0.02 0.03 0.11 -0.08 -0.11 0.03 -0.14 -0.04 4 5 6 A A A Frequencies -- 29.9724 43.7524 47.4296 Red. masses -- 8.9663 7.0827 9.2521 Frc consts -- 0.0047 0.0080 0.0123 IR Inten -- 1.2627 2.0542 3.1331 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 0.00 -0.07 0.14 -0.05 0.04 0.05 -0.11 0.00 2 9 -0.20 -0.01 0.16 -0.17 0.11 -0.00 0.14 0.13 -0.10 3 9 0.03 0.01 -0.06 0.02 -0.06 -0.02 -0.15 0.02 0.22 4 8 0.09 0.01 -0.03 -0.14 -0.05 -0.05 0.03 -0.01 -0.06 5 1 0.10 -0.02 -0.09 -0.15 -0.03 0.02 0.03 -0.03 -0.05 6 7 0.32 -0.06 0.11 0.14 0.08 0.02 0.08 -0.09 0.05 7 7 0.06 -0.01 -0.01 0.15 0.02 0.13 -0.17 -0.03 -0.07 8 7 0.10 0.03 0.04 -0.02 -0.02 0.06 -0.00 0.00 -0.01 9 7 -0.06 0.00 -0.05 -0.08 -0.06 -0.02 0.00 -0.11 -0.01 10 7 0.21 0.00 0.02 -0.05 0.10 -0.07 0.04 0.25 -0.13 11 6 0.19 -0.06 0.04 0.24 0.08 0.11 -0.12 -0.08 -0.04 12 6 0.26 -0.00 0.10 -0.02 0.01 -0.01 0.15 -0.03 0.06 13 6 0.04 0.07 0.01 -0.10 -0.08 0.05 -0.00 0.04 -0.02 14 6 0.04 0.02 -0.02 -0.12 -0.05 -0.03 0.01 -0.02 -0.01 15 6 0.01 0.00 -0.00 -0.07 -0.02 -0.05 -0.02 0.02 0.04 16 6 -0.05 -0.00 0.05 -0.12 0.03 -0.04 0.06 0.06 -0.04 17 6 -0.13 -0.01 0.10 -0.10 0.07 -0.02 0.05 0.10 -0.00 18 6 -0.15 -0.01 0.10 -0.02 0.07 -0.02 -0.06 0.10 0.13 19 6 -0.09 0.00 0.04 0.03 0.02 -0.03 -0.14 0.07 0.21 20 6 -0.01 0.01 -0.01 -0.00 -0.02 -0.04 -0.11 0.04 0.16 21 6 0.01 0.01 -0.03 -0.15 -0.05 -0.04 0.00 -0.08 0.01 22 6 -0.06 0.01 -0.05 -0.06 -0.06 -0.01 0.02 -0.11 -0.00 23 6 -0.17 -0.00 -0.08 0.20 -0.04 0.05 0.04 -0.11 0.00 24 6 -0.11 -0.00 -0.06 0.06 -0.05 0.01 0.01 -0.11 -0.01 25 6 -0.08 -0.01 -0.05 0.05 -0.03 0.01 -0.00 -0.07 -0.02 26 6 -0.02 -0.00 -0.05 0.02 -0.00 0.02 -0.01 -0.01 0.02 27 6 0.05 -0.00 -0.03 0.00 0.03 0.01 -0.00 0.05 -0.00 28 6 0.05 -0.00 -0.02 0.01 0.03 -0.03 0.00 0.06 -0.07 29 6 -0.03 -0.01 -0.03 0.04 0.01 -0.04 -0.00 0.01 -0.12 30 6 -0.09 -0.01 -0.05 0.06 -0.02 -0.03 -0.01 -0.06 -0.09 31 6 0.13 0.00 -0.00 -0.02 0.07 -0.05 0.02 0.15 -0.10 32 1 0.20 -0.10 0.02 0.38 0.12 0.16 -0.22 -0.12 -0.07 33 1 0.32 0.01 0.15 -0.14 -0.01 -0.07 0.30 -0.02 0.12 34 1 -0.05 -0.00 0.04 -0.18 0.03 -0.03 0.14 0.06 -0.14 35 1 -0.22 -0.01 0.16 -0.00 0.10 -0.01 -0.08 0.12 0.16 36 1 0.03 0.01 -0.02 -0.23 -0.05 -0.05 -0.02 -0.08 0.05 37 1 -0.23 -0.01 -0.10 0.33 -0.04 0.09 0.05 -0.10 0.01 38 1 -0.01 -0.00 -0.06 0.00 -0.01 0.05 -0.01 -0.02 0.06 39 1 0.10 0.00 -0.03 -0.02 0.04 0.02 0.00 0.10 0.03 40 1 -0.03 -0.01 -0.02 0.04 0.01 -0.07 -0.00 0.01 -0.17 41 1 -0.14 -0.01 -0.05 0.08 -0.04 -0.04 -0.01 -0.10 -0.13 42 1 -0.00 0.09 -0.01 -0.08 -0.10 0.11 -0.05 0.05 -0.04 43 1 0.05 0.11 0.05 -0.16 -0.12 0.06 0.03 0.08 -0.00 7 8 9 A A A Frequencies -- 60.4388 79.8123 91.1695 Red. masses -- 10.1803 6.1078 8.0097 Frc consts -- 0.0219 0.0229 0.0392 IR Inten -- 0.8194 0.3106 0.6421 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.01 0.04 0.04 0.04 0.00 0.04 0.02 0.10 2 9 -0.02 0.01 0.05 0.08 -0.01 -0.05 0.03 0.09 -0.10 3 9 0.09 0.01 -0.04 -0.10 0.03 0.07 0.05 -0.13 0.03 4 8 0.05 0.02 0.02 -0.02 0.00 0.01 -0.05 -0.11 -0.05 5 1 0.05 0.00 0.08 -0.02 0.03 0.00 -0.06 -0.09 0.02 6 7 -0.14 -0.03 0.01 -0.07 -0.05 -0.06 0.23 0.05 -0.12 7 7 -0.04 -0.01 -0.02 0.28 -0.07 0.01 -0.18 0.01 -0.05 8 7 0.00 0.01 0.01 0.00 -0.07 -0.04 -0.02 -0.05 -0.09 9 7 -0.20 -0.01 -0.04 0.03 0.05 -0.01 -0.04 0.07 -0.04 10 7 0.39 0.05 0.08 0.08 -0.07 0.05 0.03 -0.22 0.17 11 6 -0.13 -0.03 -0.01 0.23 -0.06 -0.01 -0.03 0.07 -0.07 12 6 -0.06 -0.00 0.03 -0.20 -0.05 -0.08 0.22 -0.02 -0.13 13 6 0.03 0.03 0.01 0.02 -0.04 -0.04 -0.02 -0.14 -0.07 14 6 0.03 0.03 0.02 0.03 0.00 -0.01 -0.02 -0.11 -0.05 15 6 0.03 0.02 0.01 0.02 0.00 -0.01 -0.02 -0.08 -0.02 16 6 -0.01 0.01 0.04 0.08 -0.01 -0.05 -0.01 -0.03 -0.06 17 6 0.02 0.01 0.02 -0.00 -0.00 0.01 0.00 0.03 -0.03 18 6 0.08 0.01 -0.03 -0.17 0.00 0.13 -0.02 0.04 0.06 19 6 0.11 0.01 -0.05 -0.20 0.01 0.15 -0.02 -0.02 0.10 20 6 0.07 0.01 -0.02 -0.09 0.01 0.07 -0.00 -0.07 0.04 21 6 -0.03 0.03 0.00 0.06 0.02 -0.01 -0.00 -0.07 -0.05 22 6 -0.02 0.01 -0.00 0.05 0.04 -0.00 -0.01 0.01 -0.00 23 6 0.13 -0.01 0.01 0.00 0.05 -0.01 0.02 0.10 0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.05 -0.02 -0.02 0.12 0.01 25 6 -0.23 -0.04 -0.05 -0.04 0.04 -0.02 -0.04 0.13 0.01 26 6 -0.22 -0.04 -0.05 -0.05 0.02 -0.04 -0.04 0.10 -0.02 27 6 -0.14 -0.03 -0.04 -0.04 0.00 -0.03 -0.04 0.05 -0.00 28 6 -0.08 -0.02 -0.02 -0.03 0.00 -0.01 -0.04 0.05 0.05 29 6 -0.17 -0.03 -0.04 -0.05 0.02 0.00 -0.04 0.08 0.08 30 6 -0.24 -0.04 -0.05 -0.05 0.03 -0.01 -0.05 0.12 0.05 31 6 0.15 0.01 0.03 0.02 -0.03 0.02 -0.01 -0.06 0.10 32 1 -0.18 -0.05 -0.03 0.42 -0.06 0.02 -0.10 0.13 -0.05 33 1 -0.04 0.01 0.05 -0.45 -0.05 -0.12 0.39 -0.06 -0.16 34 1 -0.05 0.01 0.08 0.19 -0.01 -0.11 -0.01 -0.03 -0.11 35 1 0.10 0.01 -0.04 -0.25 -0.01 0.19 -0.03 0.07 0.10 36 1 -0.13 0.03 -0.02 0.07 0.02 -0.02 0.00 -0.06 -0.10 37 1 0.26 -0.02 0.03 -0.01 0.05 -0.01 0.05 0.13 0.12 38 1 -0.25 -0.04 -0.06 -0.04 0.02 -0.05 -0.04 0.10 -0.04 39 1 -0.10 -0.02 -0.03 -0.04 -0.01 -0.04 -0.03 0.02 -0.03 40 1 -0.15 -0.03 -0.03 -0.05 0.01 0.02 -0.04 0.08 0.11 41 1 -0.27 -0.05 -0.06 -0.06 0.05 0.00 -0.05 0.16 0.08 42 1 0.03 0.03 -0.01 0.04 -0.04 -0.07 0.01 -0.16 0.00 43 1 0.03 0.04 0.01 0.02 -0.03 -0.03 -0.03 -0.20 -0.13 10 11 12 A A A Frequencies -- 103.0986 128.2184 138.7044 Red. masses -- 6.8462 7.7118 9.8085 Frc consts -- 0.0429 0.0747 0.1112 IR Inten -- 3.6886 1.1240 3.0152 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.02 0.06 -0.05 0.02 0.04 0.01 2 9 -0.03 -0.02 0.02 0.05 -0.02 -0.07 0.17 -0.03 -0.06 3 9 -0.12 0.05 0.07 0.11 0.01 -0.17 0.21 0.01 -0.18 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 0.02 0.03 0.03 5 1 -0.03 0.01 0.09 -0.21 0.13 0.03 0.02 0.02 0.06 6 7 0.19 -0.02 -0.09 0.05 0.05 0.00 0.10 -0.02 -0.09 7 7 0.01 0.00 -0.15 -0.10 -0.01 0.11 -0.02 -0.01 -0.14 8 7 -0.12 0.03 -0.15 0.01 -0.07 0.06 -0.10 0.01 -0.13 9 7 0.16 -0.03 0.10 0.25 0.04 0.10 -0.28 -0.00 -0.00 10 7 0.09 0.10 0.04 0.15 0.20 -0.03 -0.17 0.28 -0.07 11 6 0.19 -0.03 -0.12 -0.07 0.07 0.07 0.10 -0.03 -0.11 12 6 -0.01 0.01 -0.11 0.09 -0.03 -0.00 -0.02 0.00 -0.11 13 6 -0.07 0.05 -0.14 -0.02 -0.14 0.06 -0.01 0.02 -0.10 14 6 -0.04 0.02 0.01 -0.05 0.01 -0.00 0.02 0.03 0.02 15 6 -0.09 0.04 0.06 0.02 0.01 -0.04 -0.01 0.03 0.05 16 6 -0.10 0.03 0.07 0.04 0.01 -0.06 -0.00 0.01 0.05 17 6 -0.01 0.00 -0.01 -0.02 -0.00 -0.03 0.02 -0.01 0.03 18 6 0.14 -0.00 -0.14 -0.15 -0.00 0.05 -0.11 0.00 0.10 19 6 0.11 0.00 -0.13 -0.13 -0.00 0.03 -0.08 0.00 0.07 20 6 -0.03 0.03 0.00 0.00 0.01 -0.06 0.03 0.02 0.00 21 6 0.10 -0.01 0.07 0.06 0.06 0.02 -0.05 0.04 0.02 22 6 0.13 -0.02 0.08 0.14 0.07 0.05 -0.17 0.04 0.00 23 6 -0.06 -0.03 0.03 0.03 0.01 -0.03 0.00 -0.01 0.01 24 6 0.04 -0.03 0.06 0.15 0.00 0.04 -0.15 -0.03 0.02 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.04 -0.06 -0.08 0.06 26 6 -0.06 -0.03 0.06 -0.03 -0.07 0.02 0.01 -0.08 0.07 27 6 -0.08 -0.02 0.05 -0.12 -0.09 0.00 0.10 -0.10 0.11 28 6 -0.08 -0.02 0.04 -0.13 -0.09 0.00 0.11 -0.10 0.14 29 6 -0.08 -0.03 0.03 -0.12 -0.09 0.00 0.09 -0.09 0.15 30 6 -0.06 -0.04 0.04 -0.03 -0.07 0.02 -0.00 -0.07 0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.00 0.01 0.01 0.08 32 1 0.33 -0.05 -0.11 -0.14 0.13 0.10 0.18 -0.04 -0.11 33 1 -0.07 0.02 -0.10 0.19 -0.07 -0.05 -0.05 0.01 -0.10 34 1 -0.17 0.03 0.14 0.09 0.01 -0.09 0.04 0.01 0.04 35 1 0.28 -0.01 -0.26 -0.23 -0.01 0.11 -0.20 -0.01 0.17 36 1 0.15 -0.01 0.10 0.14 0.07 0.00 -0.07 0.04 0.00 37 1 -0.16 -0.04 0.01 -0.06 -0.01 -0.08 0.13 -0.03 0.02 38 1 -0.04 -0.03 0.07 0.00 -0.07 0.02 -0.02 -0.09 0.05 39 1 -0.09 -0.02 0.06 -0.15 -0.10 -0.00 0.14 -0.11 0.10 40 1 -0.09 -0.03 0.01 -0.16 -0.10 0.00 0.11 -0.09 0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.03 -0.04 -0.06 0.13 42 1 -0.09 0.07 -0.19 0.08 -0.18 0.15 0.02 0.02 -0.13 43 1 0.01 0.10 -0.16 -0.12 -0.25 0.04 0.05 0.03 -0.14 13 14 15 A A A Frequencies -- 159.2456 163.8944 178.7056 Red. masses -- 7.9672 8.7475 9.1034 Frc consts -- 0.1190 0.1384 0.1713 IR Inten -- 10.3008 17.8959 4.4692 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 -0.08 -0.02 0.08 -0.00 0.05 -0.11 0.10 2 9 -0.03 -0.09 0.17 -0.17 0.14 -0.05 -0.13 -0.02 0.06 3 9 -0.16 0.06 0.21 -0.12 -0.16 0.14 -0.11 0.23 -0.08 4 8 -0.17 0.01 0.08 0.19 -0.08 -0.06 -0.05 0.02 -0.17 5 1 -0.20 0.13 0.10 0.21 -0.18 -0.16 -0.07 0.10 0.01 6 7 0.09 0.04 -0.09 -0.10 -0.01 0.01 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.09 0.01 -0.02 0.05 -0.04 0.03 8 7 -0.02 -0.14 -0.00 0.12 0.03 0.01 0.15 -0.08 0.01 9 7 -0.11 0.08 -0.04 0.02 0.10 -0.01 -0.00 -0.08 0.00 10 7 -0.06 0.09 -0.13 0.01 0.31 -0.04 -0.12 0.03 0.08 11 6 -0.02 0.06 0.03 -0.04 -0.02 -0.02 -0.07 0.02 -0.01 12 6 0.08 -0.08 -0.10 0.01 0.02 0.03 0.09 -0.05 -0.05 13 6 0.01 -0.20 0.02 0.06 0.06 -0.00 0.09 -0.10 0.01 14 6 -0.00 -0.01 0.03 0.05 -0.06 -0.06 0.05 0.00 -0.07 15 6 0.04 0.02 0.05 0.04 -0.12 -0.11 0.15 0.10 -0.14 16 6 0.07 -0.01 0.06 0.03 -0.07 -0.15 0.19 0.09 -0.16 17 6 0.06 -0.04 0.06 -0.01 0.02 -0.08 0.01 0.03 -0.08 18 6 0.12 -0.04 -0.02 0.05 0.02 -0.03 -0.08 0.03 -0.09 19 6 0.07 -0.00 -0.01 0.05 -0.03 0.01 -0.06 0.03 -0.12 20 6 -0.01 0.02 0.07 -0.01 -0.12 -0.02 0.03 0.12 -0.11 21 6 0.03 0.09 0.00 -0.02 -0.02 -0.07 0.07 -0.08 -0.01 22 6 -0.04 0.11 -0.03 -0.00 0.07 -0.02 0.07 -0.09 0.02 23 6 0.01 0.06 -0.09 0.00 0.10 -0.01 -0.12 -0.05 0.06 24 6 -0.07 0.04 -0.07 0.03 0.10 -0.00 -0.11 -0.04 0.02 25 6 -0.04 -0.00 -0.06 0.02 0.03 0.04 -0.11 -0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.04 -0.01 -0.06 0.01 0.07 27 6 0.08 -0.07 -0.05 -0.02 -0.15 0.03 0.05 0.03 0.10 28 6 0.09 -0.07 -0.02 -0.05 -0.17 0.12 0.08 0.04 0.12 29 6 0.06 -0.04 0.01 -0.05 -0.11 0.17 0.04 0.01 0.10 30 6 -0.01 -0.01 -0.02 -0.02 0.00 0.13 -0.06 -0.01 0.07 31 6 0.04 -0.04 -0.05 -0.03 -0.06 0.08 0.02 0.04 0.11 32 1 -0.04 0.15 0.08 -0.10 -0.05 -0.04 -0.18 0.06 0.00 33 1 0.14 -0.14 -0.19 0.01 0.04 0.06 0.16 -0.08 -0.09 34 1 0.08 -0.01 0.09 -0.01 -0.07 -0.20 0.26 0.09 -0.16 35 1 0.16 -0.06 -0.07 0.07 0.06 -0.02 -0.16 0.01 -0.03 36 1 0.08 0.09 -0.04 -0.06 -0.01 -0.15 0.05 -0.08 0.03 37 1 0.06 0.04 -0.10 -0.01 0.10 -0.01 -0.19 -0.04 0.06 38 1 -0.00 -0.04 -0.13 0.04 -0.03 -0.07 -0.09 0.01 0.08 39 1 0.11 -0.09 -0.07 -0.01 -0.22 -0.03 0.08 0.03 0.10 40 1 0.07 -0.05 0.05 -0.07 -0.12 0.24 0.07 0.02 0.09 41 1 -0.03 0.01 -0.01 -0.03 0.07 0.19 -0.09 -0.00 0.07 42 1 0.14 -0.25 0.08 -0.03 0.09 -0.03 0.14 -0.12 0.05 43 1 -0.07 -0.32 -0.03 0.08 0.12 0.04 0.01 -0.15 0.02 16 17 18 A A A Frequencies -- 190.1977 227.4140 246.8954 Red. masses -- 7.6230 7.4448 7.0669 Frc consts -- 0.1625 0.2268 0.2538 IR Inten -- 5.6351 10.2599 3.7243 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.09 0.13 -0.00 -0.07 0.12 2 9 0.00 -0.08 0.12 0.13 -0.06 -0.01 -0.09 -0.01 0.09 3 9 -0.02 0.12 0.03 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.06 0.01 -0.05 -0.15 -0.13 0.03 0.15 5 1 0.01 0.04 -0.08 -0.00 -0.08 0.06 -0.14 0.12 0.09 6 7 0.01 -0.01 -0.06 -0.03 0.00 0.03 0.06 -0.02 0.07 7 7 0.01 -0.02 -0.05 0.03 -0.01 0.05 -0.10 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.04 -0.01 0.04 -0.19 0.12 -0.04 9 7 -0.15 -0.02 -0.06 0.03 0.03 -0.10 0.04 0.00 -0.02 10 7 0.16 0.03 0.07 0.04 0.11 -0.13 0.02 0.02 -0.11 11 6 0.00 -0.01 -0.05 -0.02 0.00 0.04 0.06 -0.03 -0.02 12 6 0.02 -0.02 -0.06 0.00 -0.01 0.03 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.01 0.02 -0.07 0.07 -0.01 14 6 0.04 0.00 -0.01 -0.01 -0.05 -0.03 -0.05 0.03 0.04 15 6 0.09 0.06 -0.01 -0.09 0.07 0.10 0.13 -0.01 -0.09 16 6 0.12 0.04 0.00 -0.18 0.07 0.18 0.28 -0.03 -0.18 17 6 0.06 -0.01 0.02 -0.05 0.02 0.07 0.09 -0.02 -0.04 18 6 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 0.06 19 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.01 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.03 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.03 -0.06 -0.01 0.02 22 6 -0.24 -0.04 -0.07 0.03 -0.10 -0.03 0.03 -0.06 0.01 23 6 0.26 0.01 0.09 -0.06 0.09 0.09 -0.07 0.03 0.08 24 6 0.16 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.05 -0.00 25 6 0.19 0.02 0.06 0.02 0.15 -0.08 -0.01 0.07 -0.05 26 6 0.09 0.02 0.05 0.06 0.04 -0.17 0.02 0.01 -0.11 27 6 -0.13 -0.01 0.00 0.03 -0.13 -0.13 0.02 -0.07 -0.09 28 6 -0.21 -0.02 -0.02 -0.01 -0.16 -0.03 0.02 -0.08 -0.06 29 6 -0.11 -0.02 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.00 30 6 0.10 0.01 0.04 0.01 0.13 0.02 -0.00 0.07 -0.03 31 6 -0.11 -0.00 0.01 0.00 -0.15 -0.04 0.03 -0.09 -0.07 32 1 -0.00 0.00 -0.05 -0.04 0.01 0.04 0.17 -0.10 -0.04 33 1 0.03 -0.03 -0.07 0.00 -0.01 0.03 -0.16 0.12 0.12 34 1 0.16 0.04 0.00 -0.22 0.07 0.22 0.37 -0.03 -0.21 35 1 -0.05 -0.03 0.05 0.09 0.00 -0.10 -0.15 -0.01 0.17 36 1 -0.10 -0.04 -0.02 0.05 -0.12 -0.02 -0.14 -0.01 0.07 37 1 0.51 0.02 0.17 -0.12 0.14 0.15 -0.14 0.06 0.11 38 1 0.13 0.03 0.08 0.11 0.07 -0.28 0.05 0.02 -0.17 39 1 -0.20 -0.02 -0.01 0.05 -0.21 -0.20 0.04 -0.10 -0.12 40 1 -0.17 -0.02 -0.03 -0.04 -0.06 0.21 -0.00 -0.02 0.08 41 1 0.16 0.02 0.05 0.00 0.22 0.09 -0.01 0.09 -0.00 42 1 0.06 -0.02 -0.03 -0.06 -0.00 0.03 -0.12 0.08 0.01 43 1 0.05 -0.03 -0.05 -0.03 0.01 0.05 0.02 0.08 -0.08 19 20 21 A A A Frequencies -- 276.8480 285.4602 293.3170 Red. masses -- 10.0222 5.8561 7.0249 Frc consts -- 0.4526 0.2812 0.3561 IR Inten -- 4.3537 5.7379 2.9544 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.14 -0.13 -0.03 0.02 -0.06 0.07 0.03 2 9 -0.09 0.19 -0.16 -0.00 0.01 -0.03 -0.02 0.04 0.01 3 9 -0.10 0.06 -0.11 -0.01 -0.03 0.00 -0.02 0.15 -0.06 4 8 0.13 0.07 0.43 -0.10 0.04 0.08 0.32 -0.12 -0.09 5 1 0.15 0.04 0.22 -0.12 0.14 -0.02 0.37 -0.39 -0.14 6 7 0.00 0.02 -0.11 -0.04 -0.01 -0.00 0.08 0.03 -0.01 7 7 0.04 -0.06 0.05 0.08 0.02 -0.05 -0.16 -0.06 0.12 8 7 0.10 -0.12 -0.01 0.12 0.05 -0.01 -0.22 -0.11 0.02 9 7 -0.14 -0.02 0.02 0.06 0.01 0.00 0.08 0.05 0.08 10 7 0.09 -0.04 -0.10 -0.12 -0.02 -0.06 -0.05 -0.05 -0.08 11 6 -0.03 0.03 -0.01 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.09 -0.08 -0.11 0.06 0.03 0.02 -0.12 -0.08 -0.05 13 6 0.12 -0.04 0.00 0.04 0.01 -0.02 -0.04 -0.01 0.03 14 6 0.10 0.09 0.11 0.01 0.02 0.00 0.01 -0.07 0.03 15 6 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.08 -0.02 -0.01 -0.04 -0.01 0.01 0.06 0.02 -0.03 17 6 -0.05 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.02 18 6 -0.02 0.01 -0.08 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.06 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 20 6 -0.06 -0.02 -0.06 -0.01 -0.01 -0.01 0.02 0.02 -0.00 21 6 0.08 0.08 0.11 0.08 -0.00 0.02 -0.09 -0.04 -0.01 22 6 -0.05 -0.00 0.04 -0.03 -0.02 -0.01 -0.01 0.05 0.06 23 6 -0.05 -0.01 0.11 0.30 0.03 0.11 0.08 0.03 0.06 24 6 -0.06 -0.01 0.04 0.13 0.03 0.03 0.08 0.02 0.05 25 6 0.05 -0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.09 -0.03 -0.01 -0.18 -0.02 -0.07 -0.09 -0.05 -0.02 27 6 0.01 -0.04 -0.05 0.01 -0.02 -0.02 0.00 -0.02 -0.01 28 6 -0.06 -0.05 -0.11 0.20 0.01 0.03 0.12 0.01 -0.04 29 6 0.02 -0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.05 30 6 0.09 0.00 -0.04 -0.19 -0.01 -0.04 -0.09 -0.04 -0.05 31 6 -0.04 -0.05 -0.13 0.18 -0.00 0.02 0.11 0.01 -0.05 32 1 -0.10 0.11 0.02 -0.08 -0.04 -0.07 0.14 0.11 0.15 33 1 0.15 -0.13 -0.18 0.08 0.05 0.05 -0.15 -0.12 -0.14 34 1 -0.12 -0.02 0.02 -0.04 -0.01 0.01 0.05 0.02 -0.03 35 1 0.00 -0.00 -0.11 0.02 -0.01 -0.03 -0.03 0.02 0.02 36 1 0.05 0.08 0.19 0.21 -0.01 0.09 -0.13 -0.02 -0.11 37 1 -0.03 0.01 0.14 0.51 0.04 0.18 0.11 0.03 0.05 38 1 0.14 -0.02 -0.02 -0.31 -0.04 -0.10 -0.16 -0.06 -0.03 39 1 -0.01 -0.01 -0.03 0.01 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.01 -0.04 -0.01 -0.01 0.03 0.00 -0.01 -0.05 41 1 0.14 -0.02 -0.05 -0.29 -0.02 -0.06 -0.13 -0.08 -0.09 42 1 0.21 -0.04 -0.08 0.02 0.01 0.03 -0.05 0.02 -0.11 43 1 0.08 -0.04 0.03 0.03 -0.00 -0.02 0.02 0.06 0.05 22 23 24 A A A Frequencies -- 311.3542 345.2607 361.6960 Red. masses -- 10.2054 7.0196 5.0306 Frc consts -- 0.5829 0.4930 0.3878 IR Inten -- 11.2260 26.7684 26.3455 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.18 0.19 0.01 0.04 -0.06 -0.03 -0.01 0.01 2 9 0.00 -0.05 0.02 -0.07 0.15 -0.08 -0.04 -0.01 -0.01 3 9 0.02 -0.02 0.03 -0.05 0.26 -0.10 0.01 -0.16 -0.00 4 8 -0.12 -0.05 -0.27 -0.09 -0.21 0.04 0.03 0.12 -0.19 5 1 -0.16 0.01 0.15 -0.11 -0.12 0.05 0.01 0.16 -0.09 6 7 -0.07 -0.03 -0.01 -0.01 -0.02 0.11 0.04 0.01 0.05 7 7 0.12 0.04 -0.10 -0.01 0.08 -0.07 -0.09 -0.01 0.07 8 7 0.16 0.08 -0.03 -0.04 0.14 -0.01 -0.12 -0.02 0.02 9 7 -0.09 0.10 0.17 -0.08 0.02 -0.03 -0.12 -0.01 -0.01 10 7 0.07 -0.12 -0.17 0.01 0.01 0.03 0.03 0.00 -0.01 11 6 -0.03 -0.03 -0.08 0.02 -0.03 -0.01 0.03 0.01 0.07 12 6 0.08 0.06 0.02 -0.05 0.10 0.11 -0.09 -0.02 0.03 13 6 -0.00 -0.01 -0.02 -0.01 -0.08 0.01 0.05 0.00 0.02 14 6 -0.04 -0.07 -0.02 0.03 -0.21 0.04 0.08 0.08 0.02 15 6 -0.00 0.00 0.00 0.04 -0.07 0.06 -0.02 0.02 -0.00 16 6 0.01 0.01 -0.02 0.01 -0.05 0.02 0.03 0.00 -0.04 17 6 0.00 -0.00 -0.01 0.02 -0.05 -0.00 0.01 -0.00 -0.04 18 6 -0.01 -0.00 0.00 0.04 -0.06 0.01 0.00 0.00 -0.06 19 6 0.01 -0.03 0.01 0.01 -0.13 0.03 -0.06 0.03 -0.02 20 6 0.02 -0.01 0.02 0.04 -0.05 0.06 -0.08 -0.00 -0.01 21 6 -0.02 -0.03 0.04 0.23 -0.09 0.03 0.32 0.01 0.12 22 6 -0.06 0.13 0.15 -0.01 0.02 0.00 -0.00 0.00 0.02 23 6 -0.10 0.05 0.14 0.06 0.01 -0.04 0.09 -0.01 0.04 24 6 -0.07 0.02 0.12 -0.04 -0.00 -0.03 -0.07 -0.01 0.00 25 6 0.00 -0.13 0.10 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 26 6 0.03 -0.15 0.09 0.02 0.01 0.01 0.03 0.01 -0.00 27 6 0.00 -0.04 0.02 0.01 0.01 0.01 0.03 -0.00 -0.00 28 6 0.01 -0.01 -0.17 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 0.05 -0.02 -0.16 0.01 -0.00 0.00 0.01 0.01 0.00 30 6 0.06 -0.12 -0.08 0.03 -0.01 0.01 0.03 0.02 0.01 31 6 0.02 0.01 -0.22 -0.04 0.01 0.01 -0.04 -0.02 -0.02 32 1 -0.10 -0.09 -0.13 0.07 -0.13 -0.05 0.10 0.03 0.09 33 1 0.10 0.09 0.08 -0.09 0.16 0.21 -0.12 -0.02 0.01 34 1 0.02 0.01 -0.02 0.01 -0.05 0.04 0.06 0.00 -0.08 35 1 -0.02 0.03 0.03 0.06 -0.05 0.01 0.04 -0.02 -0.11 36 1 0.01 -0.01 -0.09 0.54 -0.08 -0.04 0.65 0.00 0.24 37 1 -0.13 0.04 0.11 0.16 0.00 -0.03 0.24 -0.01 0.07 38 1 0.04 -0.15 0.12 0.03 0.01 0.02 0.04 0.02 -0.01 39 1 -0.04 0.08 0.12 0.03 0.01 0.01 0.05 0.00 -0.00 40 1 0.06 -0.02 -0.19 0.02 0.00 -0.01 0.02 0.01 0.02 41 1 0.11 -0.25 -0.17 0.05 0.00 0.02 0.07 0.03 0.02 42 1 -0.07 -0.01 0.08 -0.12 -0.08 0.19 0.16 -0.03 0.01 43 1 0.00 -0.02 -0.04 0.10 -0.12 -0.12 0.01 -0.07 -0.02 25 26 27 A A A Frequencies -- 380.0696 397.3439 404.3978 Red. masses -- 7.8714 4.2126 2.9002 Frc consts -- 0.6699 0.3919 0.2794 IR Inten -- 9.0923 85.6953 0.2556 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 2 9 0.05 -0.02 -0.20 -0.10 0.10 -0.08 0.00 -0.01 0.01 3 9 -0.05 0.05 0.21 0.07 0.08 0.00 0.00 0.00 0.00 4 8 0.00 0.05 -0.04 -0.07 0.09 -0.12 -0.01 -0.01 0.01 5 1 -0.01 0.07 0.06 -0.11 0.15 0.22 -0.00 -0.01 -0.01 6 7 0.02 0.01 0.01 -0.01 0.02 -0.06 -0.00 0.00 -0.01 7 7 -0.05 -0.00 0.02 0.02 -0.05 0.06 0.00 -0.01 0.01 8 7 -0.05 -0.01 0.00 0.03 -0.09 0.02 0.01 -0.01 0.00 9 7 -0.02 -0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 11 6 0.00 0.01 0.02 -0.02 0.03 0.02 -0.00 0.00 0.00 12 6 -0.03 -0.01 0.00 0.04 -0.06 -0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 -0.06 0.16 -0.04 -0.02 0.02 -0.01 14 6 0.03 0.04 0.00 -0.02 0.06 0.00 -0.01 -0.01 -0.00 15 6 0.09 0.04 -0.09 -0.04 0.00 0.06 -0.00 -0.00 -0.00 16 6 -0.09 0.01 0.04 0.06 -0.11 0.02 0.00 0.01 -0.01 17 6 -0.25 -0.06 0.07 0.05 -0.15 -0.01 -0.00 0.01 -0.00 18 6 -0.27 -0.06 0.20 0.08 -0.16 0.07 -0.00 0.01 0.00 19 6 0.29 -0.10 -0.21 0.01 -0.12 0.06 0.01 0.00 0.00 20 6 0.29 0.01 -0.14 0.01 -0.00 0.12 0.00 -0.00 -0.00 21 6 0.06 0.01 0.02 -0.03 0.03 0.02 0.00 -0.01 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.00 24 6 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.19 -0.03 -0.04 27 6 0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.20 0.03 0.04 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.20 0.03 0.04 31 6 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 32 1 0.02 0.02 0.03 -0.06 0.09 0.05 -0.01 0.01 0.00 33 1 -0.03 -0.01 -0.01 0.06 -0.11 -0.13 0.01 -0.01 -0.01 34 1 -0.05 0.00 0.10 0.17 -0.12 0.10 0.00 0.01 -0.01 35 1 -0.46 0.03 0.43 0.07 -0.17 0.07 -0.00 0.01 0.01 36 1 0.09 0.01 0.04 -0.06 0.03 0.05 0.01 -0.00 -0.00 37 1 0.04 0.00 0.02 -0.01 -0.02 -0.01 0.04 -0.00 0.00 38 1 0.00 -0.00 0.00 0.01 0.02 -0.03 -0.45 -0.08 -0.09 39 1 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.42 0.07 0.09 40 1 0.01 -0.00 -0.00 0.00 0.01 0.03 -0.44 -0.07 -0.09 41 1 0.01 -0.00 0.00 -0.03 0.03 0.00 0.43 0.07 0.09 42 1 0.04 0.01 -0.02 -0.26 0.27 -0.35 -0.07 0.05 -0.06 43 1 0.02 0.01 -0.00 0.07 0.47 0.18 0.01 0.08 0.03 28 29 30 A A A Frequencies -- 409.4744 431.2027 442.3289 Red. masses -- 2.5850 9.3519 6.0409 Frc consts -- 0.2554 1.0245 0.6964 IR Inten -- 1.9103 418.6452 1.7742 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.06 -0.08 2 9 0.03 -0.08 0.05 0.18 0.26 0.16 0.02 0.02 0.02 3 9 0.01 -0.01 0.00 -0.24 -0.09 -0.19 -0.03 -0.00 -0.03 4 8 -0.04 -0.09 0.08 -0.09 0.01 -0.08 0.03 -0.03 -0.05 5 1 -0.02 -0.10 -0.10 -0.12 0.13 -0.07 0.06 -0.09 -0.22 6 7 -0.01 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 -0.03 7 7 0.02 -0.03 0.05 -0.02 -0.01 0.02 0.05 0.00 -0.05 8 7 0.04 -0.05 0.02 -0.01 -0.02 0.01 0.04 0.01 -0.01 9 7 -0.03 0.01 -0.00 -0.00 0.02 -0.01 0.02 -0.13 0.20 10 7 0.01 0.00 0.00 -0.00 -0.01 0.00 0.06 0.03 -0.06 11 6 -0.02 0.03 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.05 12 6 0.03 -0.04 -0.02 -0.01 -0.02 -0.01 0.04 0.01 -0.02 13 6 -0.10 0.14 -0.05 0.00 0.07 -0.01 -0.02 -0.04 0.02 14 6 -0.04 -0.08 -0.00 0.02 -0.01 -0.02 -0.05 -0.00 0.06 15 6 -0.02 -0.01 -0.01 0.06 -0.10 -0.00 -0.03 -0.02 0.05 16 6 0.02 0.06 -0.06 0.07 -0.20 0.13 0.04 -0.00 -0.02 17 6 -0.02 0.08 -0.03 0.13 0.01 0.30 0.01 0.02 0.02 18 6 -0.05 0.08 -0.01 -0.02 -0.03 0.14 -0.04 0.01 0.02 19 6 0.03 0.02 -0.01 0.08 0.18 -0.15 0.05 -0.01 -0.05 20 6 0.02 -0.01 -0.02 -0.05 -0.12 -0.26 -0.01 -0.02 -0.02 21 6 0.10 -0.04 0.02 0.00 -0.01 -0.02 -0.10 0.01 0.11 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.14 23 6 0.03 0.00 -0.01 -0.01 0.02 -0.01 0.10 -0.18 0.01 24 6 -0.03 0.00 -0.01 0.00 0.04 -0.01 -0.05 -0.17 0.11 25 6 -0.03 -0.01 -0.00 0.01 -0.02 0.02 -0.15 0.13 -0.03 26 6 0.03 0.00 0.01 -0.00 -0.02 0.02 0.01 0.12 -0.08 27 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.09 0.01 -0.05 28 6 -0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.04 -0.03 29 6 0.04 0.01 0.01 -0.00 -0.01 -0.01 0.05 0.10 0.07 30 6 -0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.02 0.19 0.01 31 6 -0.03 -0.00 -0.01 0.01 0.02 -0.01 -0.10 -0.16 -0.03 32 1 -0.06 0.07 0.04 0.00 0.03 0.02 -0.04 -0.02 -0.06 33 1 0.05 -0.07 -0.07 -0.01 -0.03 -0.04 0.07 0.01 -0.01 34 1 0.00 0.06 -0.12 0.05 -0.19 0.00 0.06 -0.00 -0.08 35 1 -0.05 0.13 0.03 -0.17 -0.31 0.08 -0.09 0.00 0.05 36 1 0.26 -0.04 0.01 -0.01 -0.01 -0.04 -0.17 0.01 0.07 37 1 0.09 0.00 0.01 -0.02 0.04 0.01 0.19 -0.29 -0.12 38 1 0.08 0.01 0.02 -0.01 -0.03 0.04 0.12 0.16 -0.19 39 1 -0.01 0.00 0.00 -0.03 0.01 0.02 0.21 -0.02 -0.07 40 1 0.10 0.02 0.01 -0.01 -0.01 -0.03 0.15 0.10 0.22 41 1 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 0.05 0.25 0.06 42 1 -0.43 0.28 -0.35 -0.17 0.15 -0.18 0.06 -0.08 0.11 43 1 0.11 0.52 0.17 0.12 0.26 0.07 -0.07 -0.13 -0.03 31 32 33 A A A Frequencies -- 462.9052 487.6850 516.6461 Red. masses -- 5.4953 4.9544 1.3338 Frc consts -- 0.6938 0.6943 0.2098 IR Inten -- 5.6258 17.0968 101.0419 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 -0.00 0.03 -0.00 -0.02 0.02 0.01 2 9 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.01 -0.02 -0.02 -0.04 0.01 0.03 -0.01 -0.02 -0.00 4 8 -0.00 -0.03 -0.02 -0.06 0.01 -0.02 0.02 -0.01 -0.01 5 1 -0.01 -0.03 0.05 -0.11 0.14 0.25 -0.04 -0.08 0.96 6 7 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.02 -0.00 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 8 7 0.01 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.10 -0.06 0.05 -0.02 -0.06 0.05 0.00 -0.02 -0.01 10 7 -0.11 -0.01 -0.05 -0.01 0.00 -0.02 -0.01 0.02 0.05 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.01 -0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.00 -0.03 0.05 0.07 -0.02 -0.00 0.00 -0.01 0.01 15 6 -0.04 -0.00 0.05 0.25 -0.06 -0.19 -0.02 0.01 0.01 16 6 0.04 0.03 -0.04 -0.16 0.01 0.09 0.01 0.01 -0.01 17 6 -0.00 0.03 -0.02 -0.00 0.03 -0.01 0.04 0.02 -0.03 18 6 -0.05 0.04 -0.01 0.09 0.02 -0.09 -0.04 0.02 -0.01 19 6 0.05 -0.02 -0.06 -0.22 -0.03 0.19 0.01 -0.02 -0.03 20 6 -0.03 -0.01 0.00 0.19 -0.07 -0.13 -0.01 0.00 -0.01 21 6 0.06 -0.01 0.09 -0.01 0.01 -0.01 0.01 0.02 -0.01 22 6 -0.11 -0.01 0.03 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.08 -0.04 -0.01 -0.07 0.01 0.01 -0.03 0.01 24 6 0.06 -0.07 0.06 -0.00 -0.06 0.04 0.02 -0.03 -0.02 25 6 0.28 0.11 0.06 0.02 0.04 0.01 0.00 -0.01 -0.04 26 6 0.02 0.05 -0.03 0.00 0.03 -0.01 0.00 0.01 -0.04 27 6 -0.17 -0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.03 28 6 0.10 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.02 29 6 -0.18 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.01 30 6 0.01 0.08 0.01 -0.00 0.05 0.00 0.00 -0.02 -0.03 31 6 0.29 -0.02 0.06 0.03 -0.04 0.00 -0.02 0.00 0.04 32 1 -0.01 -0.00 -0.01 0.03 0.02 0.02 0.00 -0.00 0.00 33 1 0.02 0.00 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.01 34 1 0.07 0.03 -0.09 -0.48 0.01 0.25 -0.03 0.01 0.10 35 1 -0.10 0.06 0.05 0.20 0.04 -0.17 -0.12 0.02 0.06 36 1 0.17 -0.01 0.09 -0.06 0.01 -0.04 -0.02 0.02 -0.04 37 1 -0.21 -0.13 -0.13 -0.00 -0.11 -0.04 0.02 -0.03 0.00 38 1 -0.13 0.03 -0.11 -0.00 0.03 -0.04 0.00 0.01 -0.03 39 1 -0.41 -0.08 -0.13 -0.03 -0.01 -0.02 0.03 -0.02 -0.05 40 1 -0.45 -0.04 -0.01 -0.05 0.02 0.04 0.03 -0.01 -0.04 41 1 -0.17 0.07 -0.02 -0.02 0.05 0.01 0.00 -0.00 -0.01 42 1 -0.04 0.01 -0.01 -0.10 0.14 -0.16 -0.02 -0.01 0.00 43 1 0.03 0.03 0.00 0.21 0.24 0.05 -0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.2751 537.2135 557.5356 Red. masses -- 6.7268 4.4792 5.9084 Frc consts -- 1.1356 0.7616 1.0821 IR Inten -- 688.5003 262.3417 6.1833 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.13 0.07 0.02 -0.12 -0.10 -0.06 -0.06 0.01 2 9 -0.05 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.00 0.04 3 9 0.08 -0.04 0.09 0.02 -0.02 0.04 -0.02 0.05 -0.00 4 8 0.04 -0.08 0.09 0.05 -0.05 0.01 0.07 0.02 -0.03 5 1 0.09 -0.23 -0.23 0.03 -0.21 0.69 0.13 -0.21 -0.24 6 7 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 7 7 0.02 0.01 0.00 0.03 0.00 -0.01 0.06 -0.00 -0.01 8 7 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 7 0.01 -0.10 0.00 -0.02 0.07 0.02 -0.13 0.04 -0.00 10 7 -0.03 0.03 0.06 0.04 -0.07 -0.15 -0.10 0.01 0.05 11 6 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 12 6 0.01 0.00 0.01 0.02 0.01 0.00 0.05 0.01 -0.01 13 6 -0.09 -0.02 -0.03 -0.08 -0.03 -0.01 -0.17 -0.04 -0.01 14 6 -0.08 -0.03 -0.09 -0.06 -0.01 -0.01 -0.16 0.06 -0.02 15 6 0.00 0.17 -0.11 -0.01 0.06 -0.04 -0.03 -0.04 -0.03 16 6 0.03 -0.08 0.08 0.01 -0.02 0.03 -0.03 -0.04 -0.01 17 6 0.03 -0.16 0.03 0.06 -0.05 -0.02 0.07 0.00 -0.02 18 6 0.06 -0.15 0.06 0.00 -0.04 0.02 0.03 -0.00 0.05 19 6 -0.12 0.32 -0.05 -0.06 0.11 -0.01 -0.02 -0.01 0.08 20 6 -0.01 0.23 -0.11 0.03 0.08 -0.07 0.12 -0.05 -0.06 21 6 0.06 -0.11 -0.05 0.03 0.01 0.02 0.02 0.13 0.06 22 6 -0.03 -0.05 -0.02 0.00 0.03 0.02 0.29 0.08 0.10 23 6 -0.01 -0.09 0.02 0.02 0.08 -0.06 0.09 0.00 0.02 24 6 -0.02 -0.07 -0.01 -0.02 0.07 0.05 -0.13 0.00 -0.05 25 6 0.03 -0.01 -0.05 -0.03 0.04 0.14 -0.01 -0.03 -0.05 26 6 0.02 0.02 -0.05 -0.02 -0.02 0.13 0.10 0.01 -0.04 27 6 -0.01 0.01 -0.05 -0.02 -0.03 0.12 -0.07 -0.00 -0.07 28 6 -0.01 0.01 0.02 0.02 -0.02 -0.05 -0.11 -0.01 -0.01 29 6 -0.00 -0.03 -0.03 -0.03 0.09 0.07 -0.06 -0.05 -0.05 30 6 0.02 -0.01 -0.04 -0.04 0.07 0.10 0.10 -0.02 -0.02 31 6 0.01 -0.01 0.08 0.03 -0.03 -0.15 0.21 0.07 0.10 32 1 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 0.03 0.01 0.02 0.05 0.01 0.01 0.11 0.00 0.00 34 1 0.14 -0.08 0.26 -0.04 -0.02 0.22 -0.16 -0.04 0.03 35 1 0.05 -0.39 -0.10 -0.07 -0.13 0.01 -0.02 0.01 0.10 36 1 0.28 -0.11 0.01 0.10 0.01 -0.00 -0.11 0.14 0.01 37 1 0.07 -0.14 -0.04 0.06 0.10 -0.01 0.20 0.04 0.10 38 1 0.01 0.01 -0.04 -0.03 -0.01 0.08 0.25 0.03 0.02 39 1 -0.01 -0.03 -0.09 -0.06 0.06 0.19 0.02 -0.02 -0.08 40 1 -0.01 -0.02 -0.07 -0.05 0.07 0.18 0.04 -0.02 -0.08 41 1 0.01 0.00 -0.03 -0.03 0.04 0.07 0.24 0.01 0.02 42 1 -0.11 -0.03 0.01 -0.08 -0.04 0.04 -0.02 -0.11 0.14 43 1 -0.13 -0.03 -0.01 -0.11 -0.05 -0.01 -0.35 -0.19 -0.02 37 38 39 A A A Frequencies -- 565.3924 570.6049 582.0534 Red. masses -- 4.4287 6.7010 3.6314 Frc consts -- 0.8341 1.2855 0.7248 IR Inten -- 14.0513 18.2669 91.8318 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 -0.02 0.01 0.03 0.00 0.02 0.02 -0.00 2 9 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.03 0.01 0.01 3 9 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.02 0.01 4 8 -0.04 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.01 0.01 5 1 -0.09 0.12 0.35 0.03 -0.03 -0.14 -0.02 0.07 -0.13 6 7 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 7 7 -0.05 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.04 -0.07 -0.05 0.03 -0.04 0.00 0.11 0.00 -0.00 10 7 -0.04 -0.06 -0.06 0.02 -0.13 0.06 -0.07 -0.01 -0.04 11 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 12 6 -0.04 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 13 6 0.10 0.02 -0.01 -0.03 -0.00 0.00 0.05 0.01 0.00 14 6 0.09 -0.03 -0.05 -0.02 0.01 0.02 0.05 -0.01 0.01 15 6 0.04 0.01 -0.02 -0.03 -0.00 0.02 -0.04 0.01 0.06 16 6 0.04 0.00 -0.02 -0.03 0.01 0.02 -0.04 0.03 0.04 17 6 -0.16 0.00 0.10 0.10 0.00 -0.07 0.16 -0.01 -0.12 18 6 0.01 0.00 -0.03 -0.02 0.00 0.01 -0.05 0.00 0.01 19 6 0.05 0.02 -0.05 -0.02 -0.02 0.01 -0.00 -0.02 -0.03 20 6 -0.13 0.03 0.10 0.06 -0.02 -0.04 0.02 0.00 -0.02 21 6 -0.04 -0.07 -0.10 0.01 -0.00 0.03 -0.01 -0.05 -0.02 22 6 0.21 -0.05 0.01 -0.07 -0.03 -0.01 -0.16 -0.04 -0.05 23 6 0.06 -0.02 0.03 -0.01 -0.03 0.01 -0.01 0.02 0.00 24 6 -0.07 -0.03 0.00 0.02 -0.02 0.01 0.02 0.01 0.00 25 6 -0.07 0.03 0.03 -0.00 0.12 -0.05 -0.15 -0.04 -0.01 26 6 0.04 0.03 0.07 -0.02 0.11 -0.03 0.03 -0.01 0.03 27 6 -0.05 -0.05 0.07 0.01 -0.20 0.11 -0.01 0.02 0.00 28 6 -0.09 -0.05 -0.02 0.03 -0.15 0.07 -0.19 -0.02 -0.05 29 6 -0.05 -0.02 0.03 0.03 -0.23 0.05 -0.02 0.03 0.00 30 6 0.04 0.06 0.04 -0.01 0.09 -0.07 0.04 -0.00 0.03 31 6 0.17 0.10 -0.06 -0.06 0.48 -0.19 0.21 -0.01 0.05 32 1 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 33 1 -0.10 0.00 0.01 0.03 -0.00 -0.00 -0.03 -0.00 -0.00 34 1 0.27 -0.00 -0.12 -0.16 0.01 0.08 -0.20 0.03 0.12 35 1 0.23 0.01 -0.21 -0.17 0.00 0.14 -0.30 -0.01 0.22 36 1 -0.36 -0.06 -0.17 0.11 -0.01 0.09 0.13 -0.06 0.04 37 1 0.11 -0.07 -0.02 -0.02 -0.05 -0.03 -0.06 0.02 -0.01 38 1 0.21 0.07 0.04 -0.00 0.13 -0.22 0.37 0.05 0.11 39 1 0.05 -0.02 0.10 0.05 -0.34 -0.00 0.31 0.10 0.09 40 1 0.06 -0.01 0.13 -0.01 -0.26 0.21 0.30 0.08 0.06 41 1 0.19 0.10 0.08 -0.08 0.23 0.04 0.38 0.03 0.08 42 1 0.01 0.06 -0.08 0.01 -0.02 0.03 0.04 0.02 -0.03 43 1 0.18 0.10 0.00 -0.06 -0.04 -0.00 0.09 0.04 0.00 40 41 42 A A A Frequencies -- 585.9598 596.8028 625.2526 Red. masses -- 5.2295 4.5913 7.0173 Frc consts -- 1.0579 0.9635 1.6163 IR Inten -- 82.0915 102.1105 840.8032 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.10 0.03 -0.02 -0.01 -0.04 -0.00 -0.10 -0.00 2 9 -0.02 -0.03 0.05 -0.04 0.06 -0.01 -0.09 -0.16 -0.09 3 9 -0.04 0.04 -0.03 0.03 -0.08 0.05 -0.03 0.04 -0.06 4 8 -0.00 0.07 0.04 -0.06 -0.06 -0.00 -0.06 -0.07 -0.03 5 1 0.02 0.07 -0.15 -0.07 0.11 -0.31 -0.11 0.14 0.07 6 7 0.01 0.01 0.03 0.01 -0.00 -0.01 0.05 0.00 0.01 7 7 -0.02 0.01 0.03 -0.01 -0.00 -0.01 -0.08 0.00 -0.01 8 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.00 0.01 9 7 -0.04 -0.14 -0.12 -0.09 0.07 -0.00 -0.05 0.09 0.13 10 7 0.05 -0.01 -0.08 0.01 0.01 0.03 -0.01 0.01 0.05 11 6 0.00 0.01 0.03 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.08 0.00 -0.01 13 6 0.00 -0.01 -0.06 0.10 0.03 0.04 0.19 0.02 0.03 14 6 0.01 0.04 -0.12 0.08 -0.06 0.10 0.12 -0.06 0.01 15 6 -0.11 -0.04 0.02 0.03 0.08 0.13 -0.03 -0.06 -0.02 16 6 -0.10 -0.04 -0.01 0.02 0.11 0.12 -0.10 -0.08 -0.04 17 6 0.21 0.00 -0.16 0.15 -0.02 -0.09 0.06 -0.04 -0.13 18 6 0.00 0.03 0.11 -0.12 -0.05 -0.10 0.09 0.06 0.21 19 6 0.08 0.00 0.04 -0.09 -0.06 -0.11 0.15 0.34 0.05 20 6 0.03 -0.04 0.01 0.01 0.07 -0.06 -0.10 0.02 0.03 21 6 0.05 -0.02 -0.13 -0.08 -0.10 0.05 -0.04 0.07 0.01 22 6 0.17 -0.08 -0.09 0.20 -0.04 0.13 0.02 0.15 0.10 23 6 0.01 -0.04 0.05 0.03 0.05 -0.01 0.01 -0.03 -0.04 24 6 -0.04 -0.04 -0.00 -0.04 0.04 -0.02 0.01 -0.01 0.03 25 6 0.06 0.02 0.08 0.06 -0.01 -0.00 0.01 0.01 -0.02 26 6 -0.02 -0.00 0.09 0.01 -0.02 -0.03 0.01 0.01 -0.06 27 6 -0.02 0.01 0.07 -0.00 0.00 -0.04 0.01 -0.01 -0.05 28 6 0.09 0.02 -0.00 0.06 0.02 0.01 0.01 -0.01 0.01 29 6 -0.02 0.06 0.04 -0.00 -0.01 -0.02 0.01 -0.03 -0.03 30 6 -0.03 0.02 0.05 0.00 -0.03 -0.01 0.01 0.01 -0.04 31 6 -0.06 -0.11 -0.06 -0.06 0.01 0.01 -0.02 0.04 0.03 32 1 0.01 0.00 0.03 0.01 0.00 -0.01 0.03 0.00 0.01 33 1 -0.06 0.00 0.03 -0.03 -0.00 -0.03 -0.21 0.01 -0.03 34 1 -0.33 -0.03 0.07 -0.07 0.11 0.21 -0.22 -0.09 0.02 35 1 -0.32 0.07 0.42 -0.34 -0.14 0.03 -0.03 0.08 0.33 36 1 -0.05 -0.03 -0.07 -0.45 -0.09 -0.06 -0.13 0.09 -0.18 37 1 0.07 -0.09 -0.02 0.01 0.08 0.02 -0.03 -0.01 -0.02 38 1 -0.20 -0.03 0.06 -0.10 -0.04 -0.04 0.01 0.01 -0.08 39 1 -0.21 0.05 0.09 -0.12 -0.02 -0.07 0.02 -0.05 -0.08 40 1 -0.18 0.03 0.04 -0.11 -0.02 -0.07 -0.00 -0.03 -0.03 41 1 -0.18 -0.04 -0.01 -0.10 -0.05 -0.03 -0.00 0.03 -0.03 42 1 0.09 -0.04 0.00 -0.03 0.08 -0.06 0.04 0.09 -0.10 43 1 -0.11 -0.09 -0.04 0.26 0.16 0.04 0.36 0.17 0.04 43 44 45 A A A Frequencies -- 649.8034 660.2415 672.3725 Red. masses -- 6.2327 6.8348 3.5163 Frc consts -- 1.5506 1.7554 0.9366 IR Inten -- 319.7626 140.7700 30.0312 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.05 -0.01 -0.04 0.05 -0.00 0.00 0.01 2 9 0.03 0.07 0.04 0.02 0.05 0.03 -0.01 -0.01 -0.02 3 9 0.05 -0.02 0.06 0.04 -0.01 0.04 -0.00 -0.00 -0.00 4 8 -0.02 -0.10 0.00 -0.01 -0.06 0.00 -0.01 -0.02 -0.01 5 1 0.00 -0.08 -0.34 0.01 -0.06 -0.18 -0.02 0.05 -0.09 6 7 0.02 0.01 0.03 0.03 0.00 0.02 -0.10 0.01 0.02 7 7 -0.04 0.01 0.01 -0.05 0.01 0.00 0.09 0.00 0.04 8 7 0.05 -0.00 -0.00 0.07 -0.00 0.00 -0.17 0.00 -0.04 9 7 -0.03 -0.02 0.02 0.03 -0.06 0.04 -0.16 -0.03 -0.04 10 7 0.00 0.02 -0.03 0.01 -0.05 0.00 -0.00 -0.01 -0.00 11 6 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.03 12 6 -0.05 0.00 0.02 -0.06 0.00 0.01 0.12 -0.01 0.04 13 6 -0.01 -0.02 -0.06 -0.01 -0.01 -0.03 -0.00 -0.01 -0.06 14 6 0.03 -0.05 -0.08 0.01 -0.02 -0.06 0.04 -0.02 0.01 15 6 0.04 0.03 -0.02 0.04 0.02 -0.03 -0.00 -0.00 0.02 16 6 -0.01 0.04 0.06 -0.01 0.02 0.03 0.00 0.00 0.00 17 6 0.05 -0.01 0.00 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 -0.08 -0.05 -0.07 -0.06 -0.03 -0.04 0.01 0.00 0.01 19 6 -0.02 -0.10 -0.10 -0.00 -0.08 -0.07 -0.00 0.03 0.00 20 6 -0.08 0.05 0.05 -0.07 0.03 0.05 0.01 0.00 -0.02 21 6 0.04 0.27 -0.14 0.02 0.18 -0.10 0.04 0.05 -0.01 22 6 0.01 0.24 -0.09 -0.02 0.15 -0.07 0.08 0.02 -0.00 23 6 -0.01 -0.08 0.03 0.01 -0.11 0.03 -0.03 -0.02 -0.00 24 6 0.04 -0.08 0.02 -0.04 -0.08 0.00 0.26 -0.00 0.06 25 6 -0.01 0.05 -0.02 0.01 -0.05 0.02 0.00 -0.00 0.00 26 6 -0.06 0.17 0.11 0.08 -0.20 -0.15 -0.07 -0.03 -0.03 27 6 -0.03 -0.02 0.17 0.04 0.02 -0.24 0.05 0.01 -0.02 28 6 -0.00 -0.04 0.02 0.01 0.05 -0.01 -0.07 -0.01 -0.02 29 6 0.04 -0.11 -0.09 -0.08 0.18 0.19 0.04 0.03 0.04 30 6 0.02 0.06 -0.17 -0.04 -0.04 0.29 -0.07 -0.01 0.02 31 6 0.02 -0.14 0.04 -0.02 0.21 -0.10 0.01 0.03 -0.01 32 1 0.01 -0.00 0.02 -0.00 -0.00 0.01 0.07 -0.00 0.04 33 1 -0.15 0.02 0.03 -0.19 0.02 0.00 0.45 -0.02 0.11 34 1 0.00 0.04 0.05 -0.03 0.02 0.04 0.03 0.00 -0.02 35 1 -0.16 -0.11 -0.04 -0.11 -0.07 -0.02 0.00 -0.00 0.01 36 1 0.13 0.29 -0.33 0.15 0.20 -0.20 -0.18 0.05 -0.09 37 1 -0.12 -0.07 0.03 0.06 -0.15 -0.01 -0.55 -0.04 -0.15 38 1 -0.03 0.18 0.05 0.04 -0.21 -0.10 0.09 -0.00 -0.00 39 1 0.01 -0.05 0.15 -0.01 0.05 -0.22 0.26 0.05 0.03 40 1 0.05 -0.12 -0.03 -0.11 0.18 0.15 0.24 0.07 0.08 41 1 0.03 0.10 -0.14 -0.06 -0.07 0.26 0.06 0.01 0.05 42 1 -0.10 0.01 -0.09 -0.06 0.01 -0.05 -0.01 -0.01 -0.09 43 1 0.04 0.07 -0.01 0.01 0.04 0.01 0.07 0.00 -0.11 46 47 48 A A A Frequencies -- 676.2632 698.2395 701.0548 Red. masses -- 3.7071 3.8244 5.9826 Frc consts -- 0.9989 1.0986 1.7324 IR Inten -- 9.2614 27.9359 77.6345 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 2 9 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.04 -0.03 -0.05 3 9 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 4 8 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.06 -0.02 5 1 0.03 -0.07 0.01 -0.01 0.02 -0.00 -0.05 0.04 0.06 6 7 0.14 -0.02 -0.01 0.24 -0.01 0.05 -0.00 0.01 0.03 7 7 -0.11 0.00 -0.04 0.26 -0.00 0.04 -0.01 0.01 0.02 8 7 0.23 -0.01 0.05 -0.13 0.00 -0.03 -0.00 -0.00 -0.02 9 7 -0.13 -0.01 -0.04 0.01 -0.01 -0.00 0.07 -0.05 -0.03 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.03 -0.00 -0.03 -0.27 0.01 -0.03 0.00 0.01 0.02 12 6 -0.17 0.01 -0.04 -0.08 0.01 0.01 -0.01 -0.01 0.02 13 6 -0.04 0.00 0.04 0.01 -0.01 -0.02 0.09 -0.00 -0.05 14 6 -0.05 0.02 -0.01 0.02 -0.00 0.01 0.07 -0.04 0.03 15 6 -0.06 0.01 0.03 0.02 -0.00 0.00 -0.26 0.02 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.10 0.04 -0.02 17 6 -0.02 0.00 0.03 0.00 -0.00 -0.00 -0.10 -0.01 0.06 18 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.09 0.02 -0.06 19 6 -0.03 -0.01 0.02 0.01 0.01 -0.00 -0.12 0.08 0.09 20 6 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.27 -0.04 -0.23 21 6 0.04 -0.02 0.04 -0.00 0.01 -0.01 -0.02 0.13 -0.06 22 6 0.05 -0.04 0.02 -0.00 0.00 -0.01 -0.01 0.06 -0.08 23 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.03 0.01 24 6 0.20 0.02 0.05 -0.01 -0.00 -0.00 -0.07 -0.03 -0.04 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 27 6 0.04 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 28 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 29 6 0.04 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.00 0.03 31 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 32 1 -0.14 0.00 -0.04 -0.83 0.03 -0.10 0.01 0.00 0.02 33 1 -0.63 0.03 -0.12 -0.24 0.02 0.00 -0.00 0.00 0.04 34 1 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.57 0.03 -0.27 35 1 0.04 -0.01 -0.04 -0.00 0.00 0.01 0.02 0.03 0.00 36 1 -0.07 -0.03 0.05 -0.02 0.01 -0.02 -0.14 0.14 -0.18 37 1 -0.41 0.00 -0.11 0.02 -0.00 0.00 0.13 -0.04 0.02 38 1 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.03 39 1 0.21 0.03 0.04 -0.01 0.00 0.00 -0.09 0.00 0.01 40 1 0.20 0.04 0.04 -0.01 -0.00 0.00 -0.09 -0.00 0.01 41 1 0.05 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 0.10 0.01 -0.01 -0.05 0.06 0.01 -0.09 43 1 -0.15 -0.02 0.11 0.04 -0.01 -0.05 0.16 0.04 -0.05 49 50 51 A A A Frequencies -- 729.2911 744.8178 775.1239 Red. masses -- 6.9693 3.1543 6.7584 Frc consts -- 2.1839 1.0310 2.3924 IR Inten -- 212.3301 3.8550 27.2601 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.00 2 9 -0.06 -0.05 -0.08 -0.00 -0.00 -0.00 -0.08 -0.05 -0.11 3 9 -0.04 -0.04 -0.05 -0.00 -0.00 -0.00 -0.18 -0.16 -0.18 4 8 -0.01 -0.12 -0.08 0.00 -0.00 -0.00 0.03 0.04 0.02 5 1 -0.01 -0.15 -0.07 0.00 -0.01 -0.00 0.05 -0.07 -0.05 6 7 0.00 -0.03 -0.11 0.00 -0.00 -0.00 -0.01 0.01 0.06 7 7 0.01 -0.03 -0.09 -0.00 -0.00 -0.00 -0.02 0.03 0.03 8 7 -0.02 0.02 0.08 0.00 0.00 0.00 0.08 -0.01 -0.04 9 7 0.05 -0.16 -0.19 -0.02 -0.01 -0.02 0.00 0.03 0.03 10 7 0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 11 6 0.02 -0.04 -0.10 0.00 -0.00 -0.00 -0.00 0.02 0.05 12 6 0.02 0.04 -0.08 0.00 0.00 -0.00 -0.01 -0.02 0.04 13 6 -0.05 0.02 0.31 -0.02 -0.00 0.01 -0.15 -0.06 -0.19 14 6 -0.04 -0.03 0.21 -0.00 0.00 0.01 -0.02 0.01 -0.06 15 6 0.16 -0.01 0.03 0.01 0.00 -0.01 0.20 0.13 0.08 16 6 0.03 0.07 0.06 0.00 0.00 0.00 0.12 0.30 0.16 17 6 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 18 6 0.01 0.02 0.05 0.00 0.00 0.01 0.10 -0.03 0.13 19 6 0.04 0.08 0.00 0.00 0.01 0.00 0.08 -0.06 0.09 20 6 -0.07 -0.00 0.03 -0.01 0.00 0.00 0.02 -0.01 0.06 21 6 -0.02 0.27 0.12 0.02 0.01 0.02 0.01 -0.03 -0.03 22 6 0.05 -0.09 -0.14 -0.02 -0.01 -0.01 -0.02 0.02 0.01 23 6 -0.01 0.03 0.01 0.06 0.01 0.01 0.00 -0.02 0.00 24 6 0.00 0.02 -0.08 0.09 0.01 0.02 -0.01 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.23 -0.04 -0.05 0.00 0.00 0.00 26 6 -0.02 0.02 0.04 0.09 0.01 0.02 0.00 -0.00 -0.00 27 6 0.00 0.03 0.05 -0.12 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.03 0.01 0.01 0.24 0.04 0.05 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.04 -0.12 -0.02 -0.02 0.00 0.00 -0.00 30 6 -0.02 -0.03 0.04 0.11 0.02 0.03 -0.00 0.01 -0.00 31 6 0.02 -0.02 -0.03 -0.07 -0.01 -0.02 0.00 0.00 0.00 32 1 0.01 -0.01 -0.09 0.00 -0.00 -0.00 0.01 -0.01 0.03 33 1 0.06 -0.01 -0.17 -0.01 0.00 -0.01 -0.16 0.02 0.08 34 1 -0.07 0.07 0.16 -0.02 0.00 0.02 0.22 0.30 0.41 35 1 0.05 0.04 0.03 0.01 0.00 -0.00 0.16 0.14 0.20 36 1 0.05 0.26 0.22 -0.04 0.01 0.01 -0.10 -0.04 -0.03 37 1 0.05 0.03 0.01 -0.57 0.00 -0.13 0.01 -0.02 0.00 38 1 -0.06 0.00 0.09 0.42 0.07 0.08 -0.02 -0.00 -0.01 39 1 0.01 0.05 0.07 -0.22 -0.03 -0.04 -0.00 -0.01 -0.01 40 1 0.04 0.01 0.03 -0.25 -0.04 -0.05 -0.00 0.00 0.00 41 1 -0.04 -0.02 0.05 0.38 0.06 0.08 -0.02 0.00 -0.01 42 1 -0.21 0.08 0.25 -0.02 -0.00 0.01 -0.14 -0.07 -0.16 43 1 0.08 0.15 0.32 -0.02 0.00 0.01 -0.18 -0.03 -0.15 52 53 54 A A A Frequencies -- 786.6855 800.9455 810.4310 Red. masses -- 6.7608 3.6907 1.6387 Frc consts -- 2.4652 1.3950 0.6341 IR Inten -- 19.1323 46.9232 70.5600 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.00 -0.02 0.00 0.01 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.02 -0.01 -0.02 -0.04 -0.03 -0.03 0.00 0.00 0.00 4 8 0.01 0.07 0.03 0.01 0.06 0.04 -0.00 -0.01 -0.01 5 1 0.01 0.06 0.00 0.01 0.06 0.04 -0.00 -0.02 -0.02 6 7 0.01 -0.01 -0.04 0.01 -0.02 -0.08 -0.00 0.00 0.01 7 7 0.01 -0.02 -0.02 0.03 -0.04 -0.04 -0.00 0.01 0.01 8 7 -0.04 0.01 0.04 -0.08 0.02 0.07 0.01 -0.00 -0.01 9 7 -0.04 0.16 0.04 -0.04 0.02 0.03 -0.03 -0.01 -0.01 10 7 0.05 -0.06 -0.17 -0.01 0.02 0.06 0.01 -0.00 -0.00 11 6 0.00 -0.01 -0.03 0.00 -0.03 -0.06 -0.00 0.01 0.01 12 6 0.00 0.01 -0.03 0.00 0.03 -0.05 0.00 -0.01 0.01 13 6 -0.00 0.04 0.12 -0.00 0.06 0.24 0.01 -0.01 -0.04 14 6 -0.01 -0.01 -0.03 0.00 -0.02 -0.08 -0.00 0.00 0.01 15 6 -0.01 0.02 0.00 -0.03 0.04 0.02 0.00 -0.01 0.00 16 6 -0.00 0.02 0.01 -0.02 0.06 0.04 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 18 6 0.02 -0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.00 19 6 0.00 -0.02 0.01 0.00 -0.04 0.02 -0.00 0.00 -0.00 20 6 0.02 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.15 -0.07 0.00 -0.10 -0.17 -0.02 0.02 0.02 22 6 0.01 0.10 0.06 0.05 0.10 -0.01 0.03 -0.02 0.01 23 6 -0.00 -0.15 -0.04 -0.05 -0.04 -0.01 -0.17 0.01 -0.04 24 6 0.07 -0.08 -0.13 0.04 -0.02 0.05 0.11 0.01 0.03 25 6 0.04 -0.07 -0.18 -0.03 0.02 0.06 -0.04 -0.01 -0.01 26 6 -0.04 0.29 0.00 0.01 -0.10 -0.00 0.00 0.01 -0.00 27 6 -0.04 0.21 -0.00 0.00 -0.08 0.00 -0.03 0.00 -0.01 28 6 -0.02 0.04 0.10 0.03 -0.01 -0.03 0.06 0.01 0.02 29 6 -0.01 -0.16 0.15 -0.01 0.07 -0.04 -0.04 -0.01 -0.00 30 6 -0.01 -0.18 0.19 -0.00 0.09 -0.06 -0.01 -0.01 0.00 31 6 0.03 -0.05 -0.13 -0.02 0.02 0.04 -0.02 -0.00 -0.01 32 1 -0.01 0.01 -0.02 -0.02 0.02 -0.04 0.00 -0.00 0.01 33 1 0.09 -0.02 -0.07 0.20 -0.03 -0.12 -0.03 0.00 0.02 34 1 0.08 0.02 -0.02 0.34 0.05 -0.10 -0.04 -0.00 0.01 35 1 0.00 0.02 0.04 -0.08 0.03 0.14 0.01 -0.00 -0.02 36 1 0.21 -0.14 -0.13 0.46 -0.09 -0.25 0.02 0.02 0.06 37 1 0.02 -0.08 0.06 0.22 -0.07 0.01 0.88 0.03 0.23 38 1 -0.08 0.25 0.25 0.11 -0.07 -0.09 0.17 0.04 0.05 39 1 0.00 0.10 -0.11 0.03 -0.04 0.05 0.07 0.01 0.00 40 1 0.02 -0.14 0.01 0.02 0.07 0.04 0.12 0.01 0.02 41 1 -0.08 0.07 0.39 0.10 0.02 -0.11 0.23 0.04 0.06 42 1 0.01 0.03 0.16 -0.01 0.06 0.29 0.01 -0.01 -0.05 43 1 -0.06 -0.01 0.12 -0.08 0.01 0.25 0.03 0.00 -0.04 55 56 57 A A A Frequencies -- 846.3927 850.6718 862.0365 Red. masses -- 1.4645 1.3353 1.7554 Frc consts -- 0.6181 0.5693 0.7686 IR Inten -- 163.5803 12.3146 475.1569 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.02 2 9 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 4 8 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.00 5 1 -0.01 -0.00 0.06 -0.00 -0.01 -0.00 0.00 0.06 0.02 6 7 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 10 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 13 6 -0.02 -0.01 -0.02 0.01 0.00 -0.00 -0.04 -0.01 0.00 14 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 15 6 0.03 0.00 -0.06 -0.01 0.00 -0.00 0.02 -0.04 0.04 16 6 -0.14 -0.01 0.08 0.01 0.00 -0.01 -0.03 -0.00 0.05 17 6 0.04 -0.00 -0.03 -0.01 -0.00 0.00 0.09 0.01 -0.05 18 6 0.03 0.01 -0.02 0.01 -0.00 0.00 -0.15 0.02 0.07 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 20 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.04 -0.03 21 6 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.04 -0.02 -0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.01 -0.03 -0.05 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.01 -0.00 -0.02 25 6 0.00 0.00 -0.00 0.05 0.01 0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.01 -0.01 -0.11 -0.02 -0.02 -0.00 -0.01 0.01 27 6 -0.01 0.01 -0.01 -0.09 -0.01 -0.02 -0.01 -0.02 0.02 28 6 0.00 0.00 0.01 0.03 0.01 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 0.04 0.01 0.01 0.00 0.02 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.01 0.02 -0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.06 0.01 0.01 0.01 -0.00 0.00 -0.04 0.01 -0.01 34 1 0.80 -0.03 -0.47 -0.06 0.00 0.04 0.22 -0.01 -0.13 35 1 -0.18 0.03 0.17 -0.01 -0.00 0.01 0.63 -0.00 -0.61 36 1 -0.02 0.02 0.09 0.03 0.00 0.01 -0.22 -0.01 -0.10 37 1 -0.01 0.04 0.04 0.00 0.01 0.03 0.08 -0.05 -0.07 38 1 0.03 0.02 0.02 0.62 0.11 0.13 0.05 -0.01 0.00 39 1 0.04 0.01 -0.01 0.60 0.10 0.12 0.04 0.01 0.04 40 1 -0.01 -0.02 -0.02 -0.28 -0.05 -0.06 -0.06 0.01 0.01 41 1 -0.01 -0.01 0.01 -0.28 -0.05 -0.05 -0.05 0.01 -0.02 42 1 -0.03 -0.01 -0.03 0.01 0.00 -0.00 -0.07 -0.01 0.03 43 1 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.05 -0.01 0.01 58 59 60 A A A Frequencies -- 866.1240 871.6824 874.0362 Red. masses -- 1.5185 1.6731 2.5433 Frc consts -- 0.6712 0.7490 1.1447 IR Inten -- 46.4856 64.0093 308.0059 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.02 2 9 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.02 0.04 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 4 8 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.10 0.00 5 1 -0.00 -0.04 0.01 -0.00 -0.03 0.01 -0.02 -0.18 0.03 6 7 0.04 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 8 7 0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.00 -0.01 9 7 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.02 -0.03 -0.01 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.18 0.00 -0.02 0.02 -0.00 0.00 0.06 -0.02 0.01 13 6 0.03 0.01 -0.02 0.03 0.02 0.00 0.15 0.08 -0.00 14 6 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.08 0.04 -0.01 15 6 -0.01 0.02 -0.02 -0.02 0.02 -0.01 -0.07 0.08 -0.07 16 6 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.05 -0.03 17 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.04 18 6 -0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.03 -0.06 0.11 19 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.07 0.02 20 6 0.01 0.01 0.00 0.01 0.01 -0.00 0.05 0.03 0.01 21 6 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.07 0.03 -0.00 22 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.02 0.01 23 6 -0.00 0.01 0.01 0.04 0.00 0.03 -0.02 0.04 0.05 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.03 0.01 0.04 25 6 0.00 0.00 0.00 0.12 0.02 0.03 -0.05 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.02 0.02 -0.00 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.02 -0.02 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.03 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.02 -0.02 0.04 -0.02 0.01 30 6 -0.00 -0.01 0.00 -0.09 -0.02 -0.02 0.03 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 32 1 0.10 -0.01 0.01 -0.01 0.01 0.00 -0.05 0.02 0.01 33 1 0.95 -0.08 0.09 -0.10 0.00 -0.01 -0.27 -0.00 -0.03 34 1 0.05 0.01 -0.01 0.02 0.01 0.00 0.07 0.05 0.03 35 1 0.11 -0.00 -0.07 0.14 -0.00 -0.10 0.46 -0.01 -0.28 36 1 0.00 0.01 0.04 0.09 0.00 0.02 0.44 0.02 0.17 37 1 -0.02 0.02 0.02 -0.16 0.01 -0.01 -0.07 0.06 0.07 38 1 -0.00 0.01 0.00 0.15 0.03 0.03 -0.09 -0.00 -0.01 39 1 -0.00 0.00 -0.01 0.17 0.03 0.03 -0.10 -0.02 -0.05 40 1 0.03 -0.00 -0.00 0.68 0.11 0.14 -0.22 -0.06 -0.07 41 1 0.02 -0.00 0.01 0.54 0.08 0.11 -0.18 -0.05 -0.03 42 1 0.06 0.00 -0.01 0.07 0.01 0.00 0.32 0.03 -0.00 43 1 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.05 -0.06 61 62 63 A A A Frequencies -- 900.8692 902.7405 910.3586 Red. masses -- 1.9195 1.4487 5.0507 Frc consts -- 0.9178 0.6956 2.4662 IR Inten -- 254.3301 21.1249 55.6042 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.03 -0.01 -0.10 2 9 -0.02 -0.01 -0.03 0.01 0.00 0.01 -0.02 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.00 -0.00 -0.01 0.01 0.01 0.02 4 8 0.01 0.06 -0.01 -0.00 -0.02 0.00 0.02 0.10 0.01 5 1 0.03 -0.07 0.03 -0.01 0.02 -0.01 0.02 0.13 -0.01 6 7 0.01 0.00 0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.01 7 7 0.01 0.03 -0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 9 7 -0.02 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.17 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 11 6 -0.06 0.01 0.00 -0.17 0.00 -0.02 -0.00 -0.01 -0.01 12 6 -0.01 -0.02 0.01 0.03 0.00 -0.00 0.00 0.02 -0.00 13 6 0.02 -0.04 -0.05 -0.00 0.02 0.02 -0.09 -0.08 0.04 14 6 -0.04 -0.02 0.07 0.01 0.01 -0.02 0.08 -0.07 -0.03 15 6 0.05 -0.05 0.05 -0.01 0.01 -0.01 0.01 -0.04 0.07 16 6 0.02 -0.02 0.04 -0.00 0.01 -0.01 0.04 -0.03 0.02 17 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 18 6 -0.03 0.04 -0.04 0.01 -0.01 0.01 -0.05 0.04 -0.00 19 6 -0.00 0.03 -0.01 0.00 -0.01 0.00 -0.00 0.04 -0.01 20 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 21 6 -0.16 -0.01 -0.03 0.04 0.00 0.01 -0.01 0.02 -0.12 22 6 0.06 0.00 0.02 -0.02 0.00 -0.00 0.02 0.01 -0.02 23 6 0.03 -0.01 -0.05 -0.01 0.00 0.01 -0.05 0.18 0.21 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 -0.06 0.05 0.21 25 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.03 0.03 0.08 26 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.04 27 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.02 0.11 -0.14 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.03 -0.17 -0.01 30 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.10 0.03 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 0.34 -0.04 0.04 0.93 -0.04 0.13 0.02 -0.02 -0.01 33 1 -0.00 -0.00 0.03 -0.13 0.01 -0.02 -0.01 0.03 -0.00 34 1 0.05 -0.03 -0.02 -0.01 0.01 0.00 -0.10 -0.03 0.06 35 1 -0.04 0.02 -0.04 0.01 -0.00 0.01 0.16 0.02 -0.20 36 1 0.84 -0.03 0.15 -0.21 0.01 -0.04 0.26 0.04 -0.25 37 1 -0.11 -0.03 -0.12 0.03 0.01 0.03 -0.11 0.27 0.32 38 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.08 0.01 39 1 -0.02 -0.00 0.03 0.00 0.00 -0.01 -0.01 0.01 -0.23 40 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.04 -0.16 -0.15 41 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.03 42 1 -0.04 -0.01 -0.13 0.02 0.01 0.04 -0.32 -0.01 -0.02 43 1 0.09 0.03 -0.06 -0.03 -0.01 0.01 0.03 0.09 0.11 64 65 66 A A A Frequencies -- 939.1232 951.1744 978.0987 Red. masses -- 3.6068 3.5933 6.8299 Frc consts -- 1.8742 1.9154 3.8497 IR Inten -- 894.5228 70.6398 12.3841 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.06 0.02 0.01 -0.08 0.00 -0.00 -0.00 2 9 0.03 0.02 0.04 -0.04 -0.03 -0.06 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 0.03 0.08 -0.01 -0.03 -0.08 -0.00 0.00 0.01 0.00 5 1 0.05 0.01 -0.08 -0.05 0.02 0.00 0.01 -0.03 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.02 0.37 0.30 7 7 0.00 0.06 -0.03 -0.00 -0.06 0.02 0.02 -0.16 -0.19 8 7 0.01 -0.02 -0.00 0.01 0.01 0.00 -0.02 -0.14 0.02 9 7 0.01 0.11 -0.07 0.00 0.10 -0.04 0.00 -0.01 0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.04 0.14 -0.31 12 6 -0.01 0.03 0.01 0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 -0.02 -0.18 0.02 -0.03 0.17 -0.04 0.00 -0.03 0.05 14 6 0.04 -0.07 0.11 -0.01 0.05 -0.02 -0.02 -0.01 -0.00 15 6 -0.08 0.07 -0.07 0.08 -0.06 0.06 -0.00 -0.00 0.00 16 6 -0.04 -0.01 -0.07 0.05 -0.08 0.08 -0.00 0.00 -0.00 17 6 -0.02 -0.02 -0.02 0.03 0.01 0.04 -0.00 -0.00 0.00 18 6 0.02 -0.04 0.06 -0.04 0.10 -0.06 0.00 -0.00 0.00 19 6 -0.00 -0.02 0.01 0.00 0.05 -0.01 0.00 0.00 -0.00 20 6 0.03 0.07 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 21 6 -0.02 0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.01 22 6 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 23 6 -0.05 -0.14 0.21 -0.06 -0.13 0.25 -0.00 0.00 0.00 24 6 0.02 -0.03 -0.09 0.02 -0.01 -0.05 -0.00 0.00 0.01 25 6 0.01 -0.01 -0.05 0.00 -0.00 -0.02 -0.00 0.00 0.00 26 6 0.00 -0.04 0.02 -0.00 -0.03 0.01 0.00 0.00 -0.00 27 6 0.01 -0.05 0.05 0.01 -0.03 0.02 -0.00 0.00 -0.00 28 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.01 0.07 0.01 -0.00 0.03 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.02 -0.07 -0.04 -0.03 0.06 0.03 0.10 -0.11 -0.45 33 1 0.02 0.05 0.06 -0.01 -0.06 -0.06 -0.03 -0.42 -0.32 34 1 -0.06 -0.01 -0.06 0.04 -0.08 0.10 -0.00 0.00 -0.00 35 1 0.18 -0.00 -0.05 -0.06 0.10 -0.05 -0.00 -0.01 0.00 36 1 0.01 0.01 0.01 0.05 -0.00 0.01 -0.07 -0.00 -0.06 37 1 -0.09 0.00 0.42 -0.12 0.02 0.48 0.01 0.00 0.00 38 1 -0.00 -0.05 0.07 0.01 -0.03 0.08 -0.01 -0.00 -0.00 39 1 -0.07 -0.03 0.07 -0.08 -0.03 0.02 0.01 0.00 -0.00 40 1 -0.04 0.06 0.05 -0.02 0.03 0.02 0.00 -0.00 -0.00 41 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 42 1 -0.45 -0.01 -0.27 0.39 -0.01 0.27 -0.01 -0.01 -0.02 43 1 0.37 0.27 0.15 -0.38 -0.26 -0.18 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 983.7904 1001.3049 1005.8613 Red. masses -- 1.3431 1.3422 2.9946 Frc consts -- 0.7659 0.7929 1.7851 IR Inten -- 4.5207 0.8163 322.3820 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.12 0.62 0.01 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.02 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.08 -0.05 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.25 -0.04 0.14 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.01 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 26 6 0.11 0.02 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.02 -0.03 -0.02 -0.00 -0.00 0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.11 0.02 0.02 -0.01 0.01 0.00 30 6 0.01 0.00 -0.00 -0.12 -0.02 -0.02 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.07 0.03 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.01 -0.15 35 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.11 -0.05 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.29 0.00 0.00 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.06 38 1 -0.64 -0.12 -0.11 -0.05 -0.01 -0.01 0.01 0.01 -0.01 39 1 0.70 0.12 0.14 0.06 0.00 0.01 -0.01 -0.01 0.01 40 1 0.07 0.01 0.02 -0.63 -0.10 -0.13 0.02 0.02 0.01 41 1 -0.07 -0.01 -0.02 0.72 0.10 0.14 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.06 0.30 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.30 -0.20 -0.24 70 71 72 A A A Frequencies -- 1031.1669 1037.4150 1039.1624 Red. masses -- 3.9749 2.9732 3.1516 Frc consts -- 2.4902 1.8853 2.0051 IR Inten -- 1449.9517 23.9624 63.7532 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.00 2 9 0.03 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.01 3 9 0.05 0.05 0.05 0.01 0.01 0.01 -0.00 -0.01 -0.01 4 8 0.00 0.03 0.00 -0.00 0.05 -0.00 -0.00 0.11 -0.01 5 1 0.00 -0.03 0.15 0.03 -0.10 0.01 0.07 -0.25 -0.06 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.05 0.02 8 7 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.03 -0.01 0.00 -0.05 0.00 0.02 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 13 6 0.01 0.03 -0.01 0.02 0.03 -0.02 0.05 0.09 -0.06 14 6 -0.03 -0.02 -0.06 -0.06 -0.05 0.05 -0.15 -0.15 0.25 15 6 0.07 -0.16 0.08 0.02 -0.03 0.00 0.01 0.02 -0.05 16 6 -0.06 0.27 -0.08 -0.01 0.05 -0.01 -0.02 -0.01 0.00 17 6 -0.05 -0.00 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 18 6 0.06 -0.23 0.06 0.02 -0.04 0.01 0.02 -0.00 0.01 19 6 -0.02 0.11 -0.04 -0.00 0.03 -0.01 -0.00 0.00 0.00 20 6 -0.07 -0.13 -0.06 -0.02 -0.02 -0.01 -0.01 0.02 0.00 21 6 -0.01 0.02 0.03 0.02 -0.01 -0.01 0.07 -0.05 -0.03 22 6 0.00 -0.03 -0.01 -0.01 0.03 0.01 -0.01 0.09 -0.01 23 6 -0.01 -0.06 0.06 -0.01 0.04 0.02 -0.00 0.04 -0.00 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.01 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.00 26 6 0.01 -0.05 0.01 -0.02 0.18 -0.05 0.01 -0.07 0.02 27 6 -0.00 0.04 -0.02 0.01 -0.17 0.09 -0.00 0.05 -0.03 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 0.01 0.01 29 6 0.01 -0.05 0.01 -0.02 0.19 -0.05 0.00 -0.06 0.02 30 6 -0.00 0.04 -0.02 0.01 -0.16 0.09 -0.00 0.06 -0.03 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 -0.00 0.02 0.01 -0.01 0.03 0.02 -0.02 0.09 0.05 33 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 34 1 -0.12 0.28 -0.43 -0.01 0.05 -0.09 0.05 -0.02 -0.04 35 1 -0.12 -0.57 -0.02 -0.04 -0.11 0.01 -0.04 0.01 0.07 36 1 0.06 0.02 0.06 -0.05 0.01 -0.21 -0.17 0.00 -0.61 37 1 -0.04 -0.03 0.11 -0.01 0.09 0.08 0.00 0.09 0.07 38 1 -0.02 -0.07 0.12 0.01 0.23 -0.32 -0.01 -0.09 0.15 39 1 -0.02 0.11 0.02 0.09 -0.41 -0.09 -0.03 0.14 0.04 40 1 -0.01 -0.07 0.07 0.04 0.25 -0.33 -0.02 -0.08 0.14 41 1 -0.02 0.11 0.04 0.07 -0.42 -0.11 -0.03 0.15 0.03 42 1 0.03 0.01 0.05 0.07 0.01 0.05 0.22 0.00 0.14 43 1 -0.06 -0.06 -0.04 0.00 -0.06 -0.10 0.05 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.8910 1100.7064 1158.1863 Red. masses -- 4.2705 2.1811 1.3773 Frc consts -- 2.7946 1.5569 1.0886 IR Inten -- 60.8746 28.3841 14.7662 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.03 0.10 0.00 -0.01 0.05 0.01 0.00 -0.02 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.03 0.38 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.01 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 0.03 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.01 0.05 0.02 0.02 -0.07 -0.00 0.00 0.01 15 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.02 -0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.02 -0.00 -0.02 0.05 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.12 -0.04 0.01 -0.02 -0.02 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.07 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.01 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.08 0.04 -0.02 0.03 0.05 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.05 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 32 1 -0.01 -0.47 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.33 0.00 0.02 0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.02 35 1 -0.01 -0.02 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.02 -0.01 -0.15 0.01 -0.02 0.04 -0.01 0.00 0.02 37 1 0.00 0.02 0.02 -0.15 0.59 0.55 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.07 -0.08 0.34 -0.06 0.03 0.32 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.11 -0.27 -0.33 40 1 -0.00 0.00 0.01 -0.06 0.05 0.24 -0.10 -0.04 0.52 41 1 -0.00 -0.00 -0.00 -0.02 0.14 0.02 0.15 -0.43 -0.42 42 1 0.14 0.01 0.15 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.22 -0.02 0.15 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1175.9997 1179.6393 1185.4595 Red. masses -- 1.6716 1.9827 2.0564 Frc consts -- 1.3621 1.6255 1.7027 IR Inten -- 86.8631 10.9701 236.2541 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.06 -0.01 -0.00 0.03 0.00 -0.00 0.02 0.00 5 1 -0.04 0.15 0.02 0.02 -0.08 -0.01 0.02 -0.09 0.05 6 7 0.00 -0.04 -0.02 -0.00 -0.09 -0.01 0.00 -0.00 -0.00 7 7 0.00 0.03 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 8 7 -0.00 -0.09 0.02 0.01 0.02 -0.08 -0.00 0.00 -0.01 9 7 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.07 -0.05 0.02 0.16 -0.06 0.00 0.00 -0.00 12 6 -0.00 0.04 0.04 -0.02 -0.16 0.06 -0.00 -0.01 0.00 13 6 -0.02 -0.03 0.00 0.00 0.02 0.05 0.00 0.01 0.00 14 6 -0.02 0.11 0.09 0.02 -0.05 -0.05 -0.02 -0.03 -0.03 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 0.05 16 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.02 17 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.04 0.04 0.06 18 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.04 -0.00 -0.05 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.01 20 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.15 0.10 0.16 21 6 0.01 -0.06 -0.03 -0.00 0.03 0.01 0.00 0.00 -0.01 22 6 -0.00 0.04 -0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.01 0.17 -0.01 0.01 0.61 0.17 0.00 0.01 0.01 33 1 -0.02 0.28 0.47 -0.05 0.09 0.55 -0.00 -0.01 0.01 34 1 -0.10 0.01 -0.19 0.05 -0.00 0.10 -0.32 -0.03 -0.55 35 1 -0.01 -0.05 0.00 0.01 0.05 0.01 -0.23 -0.55 -0.27 36 1 0.03 -0.04 -0.26 -0.01 0.02 0.13 -0.05 -0.02 0.20 37 1 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.02 38 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.04 39 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.02 40 1 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 41 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 42 1 0.33 -0.04 -0.43 -0.22 0.03 0.31 0.02 0.00 0.04 43 1 -0.26 0.07 0.32 0.09 -0.02 -0.06 0.02 0.02 -0.01 79 80 81 A A A Frequencies -- 1217.2567 1218.4835 1240.6903 Red. masses -- 1.3319 1.6215 2.3051 Frc consts -- 1.1627 1.4184 2.0906 IR Inten -- 3.9915 13.0903 78.7933 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.01 0.00 0.01 0.02 0.02 0.03 0.05 0.05 0.06 3 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.02 -0.02 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.03 0.00 5 1 -0.00 0.03 -0.01 -0.02 0.14 -0.06 0.03 -0.16 0.02 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.05 -0.04 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.04 8 7 -0.00 -0.01 0.00 -0.00 -0.03 0.01 0.00 -0.04 -0.03 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 7 -0.01 0.02 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.01 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 14 6 0.00 -0.01 -0.00 0.00 -0.03 0.02 -0.01 -0.06 -0.04 15 6 -0.01 -0.01 -0.01 -0.05 -0.03 -0.06 0.08 -0.04 0.10 16 6 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.04 -0.02 17 6 -0.01 -0.01 -0.01 -0.05 -0.03 -0.06 -0.09 -0.13 -0.12 18 6 -0.01 0.00 -0.01 -0.05 0.02 -0.07 -0.03 -0.03 -0.03 19 6 0.01 0.02 0.01 0.05 0.08 0.05 -0.03 0.07 -0.05 20 6 0.01 -0.01 0.02 0.06 -0.07 0.09 0.06 0.06 0.06 21 6 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 23 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 24 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 26 6 0.00 0.03 -0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.01 27 6 -0.01 0.03 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 28 6 0.03 -0.04 -0.12 -0.01 0.01 0.03 -0.01 0.01 0.03 29 6 -0.00 -0.02 0.03 -0.00 0.01 -0.00 -0.00 0.00 0.01 30 6 0.01 -0.05 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 -0.38 -0.20 33 1 -0.00 0.01 0.02 -0.01 0.06 0.08 -0.02 0.20 0.37 34 1 0.08 0.00 0.14 0.38 0.01 0.64 -0.04 -0.05 -0.07 35 1 -0.04 -0.07 -0.04 -0.23 -0.41 -0.22 0.20 0.60 0.19 36 1 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.00 0.12 37 1 -0.00 0.02 0.02 0.01 -0.03 -0.03 0.01 -0.03 -0.05 38 1 0.05 0.08 -0.34 -0.01 -0.02 0.08 0.01 -0.00 -0.06 39 1 -0.16 0.51 0.40 0.04 -0.13 -0.10 -0.00 0.00 0.01 40 1 -0.09 -0.11 0.51 0.02 0.03 -0.12 -0.00 0.01 0.00 41 1 0.07 -0.25 -0.14 -0.01 0.05 0.02 0.01 -0.03 -0.04 42 1 0.02 -0.00 -0.02 0.12 -0.02 -0.09 0.12 0.01 -0.01 43 1 -0.02 0.00 0.02 -0.06 0.01 0.06 -0.13 -0.02 0.07 82 83 84 A A A Frequencies -- 1243.6108 1245.4942 1258.2712 Red. masses -- 2.9307 1.8479 2.0845 Frc consts -- 2.6705 1.6889 1.9445 IR Inten -- 34.0874 107.0791 181.5937 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 2 9 -0.02 -0.02 -0.03 0.02 0.02 0.03 0.00 -0.00 0.00 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 4 8 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 5 1 -0.00 0.04 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 6 7 0.00 0.03 -0.02 -0.01 -0.09 0.05 0.00 0.03 -0.01 7 7 -0.00 0.00 0.03 0.01 0.00 -0.08 -0.00 -0.02 0.03 8 7 0.00 -0.02 -0.03 -0.01 0.03 0.07 0.01 0.02 -0.04 9 7 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.06 -0.04 10 7 0.02 -0.03 -0.09 0.01 -0.01 -0.03 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 -0.01 0.01 12 6 -0.00 -0.01 -0.00 0.01 0.04 0.01 -0.00 -0.03 -0.01 13 6 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.01 -0.01 0.02 14 6 0.01 -0.03 -0.03 -0.01 0.04 0.01 0.00 0.07 0.03 15 6 -0.03 0.01 -0.04 0.04 -0.02 0.04 -0.01 0.00 -0.01 16 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 17 6 0.04 0.05 0.06 -0.04 -0.06 -0.06 -0.00 0.01 -0.00 18 6 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 19 6 0.01 -0.04 0.01 -0.01 0.04 -0.01 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.04 0.03 0.01 0.04 -0.01 -0.02 -0.01 21 6 -0.00 0.03 0.02 0.00 -0.02 -0.01 -0.01 -0.08 0.01 22 6 -0.01 -0.04 0.04 -0.00 0.03 0.00 0.01 0.14 -0.02 23 6 -0.02 0.06 0.07 -0.00 0.01 0.02 0.02 -0.08 -0.06 24 6 -0.00 0.01 0.02 0.00 0.00 -0.00 0.02 0.02 -0.06 25 6 0.02 -0.03 -0.10 0.00 0.01 -0.01 -0.04 0.09 0.12 26 6 0.03 -0.08 -0.08 0.01 -0.03 -0.03 0.01 -0.03 -0.02 27 6 -0.02 0.02 0.09 -0.01 0.01 0.03 -0.00 0.02 -0.01 28 6 -0.06 0.09 0.24 -0.03 0.04 0.09 -0.02 0.03 0.08 29 6 -0.02 0.04 0.08 -0.01 0.00 0.03 0.01 -0.05 0.00 30 6 0.02 0.00 -0.10 0.01 0.00 -0.03 -0.00 0.01 0.01 31 6 0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.01 32 1 0.01 -0.23 -0.12 -0.01 0.57 0.30 -0.00 -0.15 -0.07 33 1 -0.02 0.12 0.22 0.04 -0.27 -0.54 -0.00 0.04 0.12 34 1 -0.02 0.02 -0.03 0.01 -0.02 0.01 0.03 0.00 0.05 35 1 -0.04 -0.18 -0.05 0.05 0.19 0.05 -0.03 -0.05 -0.01 36 1 0.05 0.05 -0.18 -0.01 -0.03 0.03 -0.09 -0.12 0.34 37 1 0.09 -0.23 -0.32 0.01 -0.03 -0.04 -0.12 0.30 0.46 38 1 0.09 -0.03 -0.43 0.04 -0.01 -0.20 0.04 0.01 -0.27 39 1 -0.04 0.06 0.14 -0.01 0.03 0.05 -0.01 0.05 0.02 40 1 -0.03 0.04 0.12 -0.00 0.01 -0.01 0.06 -0.00 -0.26 41 1 0.12 -0.29 -0.35 0.05 -0.15 -0.16 0.10 -0.33 -0.25 42 1 -0.01 0.01 0.04 0.03 -0.02 -0.12 -0.15 0.01 0.12 43 1 -0.04 -0.01 0.02 -0.00 0.03 0.03 0.15 0.00 -0.10 85 86 87 A A A Frequencies -- 1280.6187 1291.9928 1305.1913 Red. masses -- 2.7256 2.9730 1.5922 Frc consts -- 2.6336 2.9239 1.5980 IR Inten -- 113.5212 208.1022 62.8755 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.01 0.01 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.00 -0.05 -0.00 -0.05 -0.04 -0.01 0.06 -0.04 0.00 5 1 -0.02 0.06 -0.01 0.07 -0.63 -0.03 -0.10 0.71 0.04 6 7 0.00 0.03 0.01 0.00 0.03 0.00 0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 0.02 0.06 -0.05 0.01 0.05 -0.05 9 7 0.02 -0.10 -0.06 -0.02 0.09 0.07 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.05 -0.02 -0.00 -0.05 -0.02 -0.00 -0.04 -0.01 13 6 -0.01 -0.03 0.02 -0.04 -0.03 0.02 0.02 -0.03 0.03 14 6 -0.02 0.15 0.02 0.06 0.23 0.11 -0.12 0.04 -0.03 15 6 0.02 -0.00 0.02 0.03 0.02 0.03 0.02 -0.00 0.02 16 6 -0.01 -0.00 -0.01 -0.03 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.02 -0.02 -0.02 -0.03 -0.04 -0.04 -0.01 -0.02 -0.01 18 6 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 19 6 0.00 0.02 0.00 0.01 0.03 0.01 0.01 0.01 0.01 20 6 0.01 -0.03 0.01 0.01 -0.06 0.02 0.02 0.02 0.03 21 6 -0.01 -0.10 0.02 0.03 -0.01 -0.11 0.01 0.03 0.03 22 6 -0.01 0.18 0.03 0.02 -0.11 -0.06 -0.01 -0.08 0.02 23 6 -0.03 0.02 0.10 0.00 0.05 -0.01 0.01 -0.02 -0.02 24 6 -0.01 0.11 0.02 -0.01 -0.11 0.05 0.01 0.01 -0.02 25 6 0.02 -0.00 -0.11 0.01 -0.07 0.01 -0.01 0.01 0.02 26 6 -0.01 -0.00 0.04 0.00 0.01 -0.03 0.00 -0.00 -0.00 27 6 0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.05 -0.00 -0.01 0.03 -0.00 -0.00 0.01 29 6 -0.01 0.02 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.08 -0.01 -0.00 -0.09 -0.03 -0.00 -0.01 0.02 33 1 0.00 -0.02 0.04 0.01 -0.01 0.05 -0.00 -0.03 0.01 34 1 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.06 -0.01 -0.08 35 1 -0.02 -0.02 -0.02 -0.06 -0.15 -0.09 -0.00 0.07 0.01 36 1 -0.03 -0.12 0.08 0.06 0.01 -0.36 0.14 0.09 -0.55 37 1 0.13 -0.45 -0.50 -0.02 0.13 0.08 -0.02 0.07 0.10 38 1 -0.05 -0.06 0.36 0.03 0.04 -0.22 0.00 0.00 -0.01 39 1 0.01 -0.07 -0.03 -0.01 0.02 0.02 -0.00 0.02 0.01 40 1 -0.04 -0.01 0.17 -0.02 0.01 0.07 0.01 0.00 -0.05 41 1 -0.03 0.08 0.08 -0.03 0.13 0.07 0.01 -0.05 -0.03 42 1 -0.27 0.02 0.15 -0.25 0.00 0.16 -0.12 0.01 0.03 43 1 0.22 0.04 -0.11 0.21 0.06 -0.11 0.20 0.04 -0.07 88 89 90 A A A Frequencies -- 1326.9122 1333.5458 1343.6652 Red. masses -- 1.8563 2.6041 1.7835 Frc consts -- 1.9257 2.7285 1.8972 IR Inten -- 52.7941 4.7483 171.2704 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 8 0.04 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 5 1 -0.07 0.48 0.01 -0.02 0.17 -0.00 -0.01 0.07 0.00 6 7 -0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.03 -0.01 7 7 -0.00 0.00 0.05 0.02 -0.02 -0.14 0.00 0.00 -0.03 8 7 0.00 0.00 0.04 0.01 -0.00 -0.11 0.01 -0.01 -0.01 9 7 -0.01 0.04 0.04 0.00 0.02 -0.01 -0.03 0.01 0.10 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.05 -0.06 -0.03 -0.16 0.17 -0.01 -0.03 0.03 12 6 0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.02 0.00 0.02 14 6 -0.10 -0.02 0.05 -0.03 -0.03 0.03 -0.02 -0.01 0.04 15 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.01 17 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 21 6 0.03 -0.02 -0.07 0.01 -0.01 -0.02 0.02 0.00 -0.05 22 6 0.03 0.03 -0.11 0.01 0.03 -0.03 0.03 -0.03 -0.10 23 6 -0.01 0.05 0.03 -0.00 0.03 0.01 0.00 -0.01 0.00 24 6 -0.01 -0.06 0.05 -0.00 -0.05 0.02 -0.01 0.04 0.03 25 6 0.01 -0.09 0.01 0.00 -0.06 0.03 0.01 0.03 -0.08 26 6 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.06 27 6 -0.01 0.02 0.02 -0.00 0.02 0.01 0.00 -0.01 0.00 28 6 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.01 -0.12 0.04 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.02 30 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.03 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 32 1 0.01 -0.14 -0.17 -0.04 0.37 0.49 -0.01 0.07 0.09 33 1 -0.00 -0.01 -0.02 -0.02 0.08 0.21 -0.00 0.02 0.06 34 1 0.01 0.01 0.02 0.02 0.01 0.02 0.01 -0.00 0.01 35 1 0.02 0.06 0.04 0.01 0.02 0.02 0.00 0.02 0.02 36 1 -0.15 -0.10 0.56 -0.07 -0.04 0.27 -0.06 -0.03 0.19 37 1 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 -0.04 -0.03 38 1 0.04 0.05 -0.24 0.04 0.05 -0.24 -0.09 -0.09 0.55 39 1 0.03 -0.09 -0.06 0.04 -0.11 -0.09 -0.12 0.36 0.29 40 1 -0.04 -0.01 0.20 -0.03 -0.02 0.16 0.06 0.10 -0.39 41 1 -0.06 0.21 0.14 -0.05 0.16 0.11 0.09 -0.27 -0.22 42 1 0.03 -0.01 -0.04 -0.05 0.02 0.01 0.08 -0.02 -0.03 43 1 0.21 -0.03 -0.21 -0.27 0.02 0.32 0.10 0.01 -0.07 91 92 93 A A A Frequencies -- 1360.4304 1368.7248 1381.1450 Red. masses -- 2.0783 3.3664 7.0091 Frc consts -- 2.2663 3.7157 7.8775 IR Inten -- 389.3556 56.2315 95.0771 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 3 9 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 5 1 0.01 -0.08 0.01 -0.01 0.02 -0.00 0.04 -0.29 -0.02 6 7 0.01 0.04 -0.05 -0.01 -0.04 0.06 -0.00 -0.00 0.00 7 7 0.01 0.03 -0.06 -0.01 -0.04 0.05 -0.00 -0.00 0.01 8 7 0.01 -0.06 0.05 -0.00 0.06 -0.07 0.01 0.02 -0.02 9 7 -0.02 -0.02 0.09 -0.04 -0.00 0.15 0.00 -0.05 0.01 10 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 -0.04 0.03 0.00 0.03 -0.02 0.00 -0.00 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.00 13 6 -0.10 0.02 0.05 0.09 -0.02 -0.04 -0.06 -0.01 0.04 14 6 0.01 0.00 -0.02 -0.01 -0.01 0.09 0.05 0.06 -0.03 15 6 -0.00 0.01 0.00 -0.00 -0.04 -0.00 -0.01 -0.26 0.02 16 6 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.08 -0.09 0.13 17 6 0.01 -0.01 0.01 -0.02 0.06 -0.04 -0.11 0.33 -0.16 18 6 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.22 -0.02 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.10 -0.06 0.13 20 6 0.00 -0.01 0.01 -0.00 0.07 -0.01 -0.03 0.33 -0.09 21 6 0.00 0.00 -0.01 0.01 0.01 -0.06 -0.02 -0.03 0.05 22 6 0.01 -0.03 -0.05 0.03 -0.06 -0.11 0.00 0.02 -0.00 23 6 0.01 -0.05 -0.02 0.01 -0.05 -0.03 -0.00 -0.04 0.01 24 6 0.00 0.09 -0.02 -0.00 0.09 0.00 0.00 0.11 -0.03 25 6 -0.00 0.06 -0.04 -0.00 0.13 -0.09 0.01 -0.13 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.06 0.01 0.02 -0.07 27 6 0.00 -0.04 0.01 0.02 -0.09 -0.00 -0.03 0.09 0.06 28 6 -0.01 0.13 -0.04 -0.02 0.18 -0.05 0.01 -0.09 0.04 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.08 0.02 0.03 -0.10 30 6 0.02 -0.06 -0.03 0.02 -0.10 -0.04 -0.02 0.06 0.04 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.10 0.11 0.01 -0.08 -0.08 -0.00 0.02 0.01 33 1 -0.00 0.01 0.10 0.01 -0.01 -0.09 0.01 -0.03 -0.04 34 1 -0.01 0.00 -0.01 0.04 -0.03 0.05 0.17 -0.11 0.26 35 1 -0.00 0.02 0.01 -0.01 -0.02 0.02 0.04 -0.05 0.06 36 1 0.01 0.01 -0.06 -0.02 -0.01 0.10 0.10 0.01 -0.26 37 1 -0.03 0.05 0.12 -0.04 0.08 0.15 -0.01 -0.03 0.04 38 1 0.02 -0.02 -0.08 -0.01 -0.06 0.07 0.02 0.03 -0.11 39 1 0.05 -0.18 -0.09 0.02 -0.11 -0.01 0.04 -0.10 -0.09 40 1 -0.04 -0.07 0.25 -0.03 -0.06 0.19 -0.03 -0.01 0.15 41 1 -0.02 0.06 0.08 -0.00 -0.01 0.03 -0.03 0.08 0.06 42 1 0.37 -0.08 -0.11 -0.30 0.07 0.07 0.18 -0.05 -0.07 43 1 0.56 0.04 -0.49 -0.55 -0.02 0.51 0.21 0.08 -0.11 94 95 96 A A A Frequencies -- 1388.2557 1392.4611 1426.8315 Red. masses -- 4.5354 2.7644 3.8566 Frc consts -- 5.1499 3.1580 4.6259 IR Inten -- 710.7726 287.0665 83.6421 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 4 8 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 5 1 0.02 -0.11 0.01 0.01 -0.07 -0.01 0.01 -0.12 0.01 6 7 -0.02 -0.04 0.11 -0.01 -0.03 0.10 0.00 0.00 -0.00 7 7 -0.01 -0.04 0.06 -0.01 -0.05 0.05 0.00 -0.00 -0.01 8 7 0.03 0.08 -0.16 0.04 0.09 -0.16 -0.00 -0.00 0.01 9 7 -0.02 -0.08 0.11 0.01 0.04 -0.06 0.00 -0.00 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.03 0.01 -0.00 0.02 0.02 -0.00 0.00 0.00 12 6 0.01 0.01 -0.08 0.01 -0.01 -0.08 0.00 0.00 -0.00 13 6 -0.04 -0.01 0.08 -0.11 -0.01 0.13 0.00 -0.01 -0.02 14 6 0.03 -0.07 -0.00 0.01 -0.03 -0.02 0.05 0.03 0.04 15 6 -0.01 0.11 -0.02 -0.02 -0.05 -0.01 -0.16 -0.06 -0.19 16 6 -0.04 0.02 -0.05 0.01 0.02 0.01 0.10 0.12 0.13 17 6 0.05 -0.09 0.06 0.01 0.03 0.01 0.09 -0.04 0.12 18 6 0.00 0.06 0.00 0.00 -0.02 0.01 -0.13 -0.18 -0.17 19 6 -0.03 0.00 -0.04 -0.01 0.01 -0.01 0.08 0.13 0.09 20 6 0.02 -0.09 0.04 -0.00 0.02 -0.01 0.05 -0.08 0.07 21 6 -0.02 -0.00 0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 22 6 0.02 0.00 -0.08 -0.01 0.01 0.03 -0.00 -0.00 0.02 23 6 0.01 -0.11 -0.01 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 -0.00 0.24 -0.05 0.00 -0.14 0.02 -0.00 0.01 0.00 25 6 0.01 -0.14 0.03 -0.01 0.06 -0.01 0.00 -0.00 -0.00 26 6 0.02 0.01 -0.11 -0.01 0.00 0.06 0.00 -0.00 -0.00 27 6 -0.04 0.10 0.10 0.02 -0.05 -0.06 -0.00 0.00 0.00 28 6 0.00 -0.08 0.04 -0.00 0.03 -0.02 -0.00 -0.00 0.00 29 6 0.02 0.03 -0.14 -0.01 -0.01 0.07 0.00 0.00 -0.01 30 6 -0.02 0.05 0.05 0.01 -0.02 -0.03 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 33 1 0.02 -0.03 -0.17 0.01 -0.03 -0.13 0.00 0.01 0.01 34 1 -0.04 0.02 -0.05 0.03 0.02 0.05 -0.23 0.16 -0.36 35 1 -0.02 0.04 0.00 0.04 0.05 0.03 0.10 0.66 0.21 36 1 0.01 0.01 -0.07 -0.04 -0.01 0.13 0.00 0.00 -0.04 37 1 -0.03 -0.01 0.15 0.02 0.00 -0.09 -0.00 0.00 0.01 38 1 0.01 -0.00 -0.08 -0.00 0.01 0.02 -0.00 -0.00 0.00 39 1 0.06 -0.20 -0.13 -0.03 0.11 0.07 0.00 -0.01 -0.00 40 1 -0.06 -0.05 0.33 0.03 0.03 -0.19 -0.00 -0.00 0.01 41 1 -0.04 0.10 0.09 0.02 -0.04 -0.04 0.00 -0.00 0.00 42 1 0.42 -0.06 -0.32 0.65 -0.12 -0.44 -0.04 -0.02 0.13 43 1 -0.13 0.13 0.31 0.22 0.20 0.08 0.02 0.07 0.05 97 98 99 A A A Frequencies -- 1435.2014 1458.5004 1465.5327 Red. masses -- 4.5515 2.6817 3.2120 Frc consts -- 5.5237 3.3611 4.0645 IR Inten -- 15.4077 272.0500 173.5001 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 0.00 -0.02 0.03 -0.00 0.02 -0.00 6 7 0.03 0.07 -0.20 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 7 -0.02 0.08 0.19 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.01 0.16 -0.02 0.02 -0.02 -0.05 0.00 0.01 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.19 -0.22 0.00 -0.01 -0.01 -0.00 0.00 0.00 12 6 -0.04 -0.12 0.28 -0.00 0.02 0.01 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 0.01 -0.03 -0.01 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.01 0.01 0.12 0.00 0.00 -0.01 0.00 16 6 -0.00 0.01 -0.00 0.06 -0.03 0.09 0.01 0.00 0.01 17 6 0.01 -0.00 0.02 -0.08 -0.10 -0.11 -0.01 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.04 0.04 -0.06 0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 0.13 -0.01 0.17 0.00 0.00 0.00 20 6 0.01 -0.00 0.01 -0.09 -0.03 -0.11 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.12 0.02 25 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.12 -0.05 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.16 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.11 -0.06 29 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.05 -0.10 -0.14 30 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.07 0.19 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 32 1 0.02 0.33 0.04 -0.00 0.05 0.03 -0.00 -0.00 0.00 33 1 0.00 -0.47 -0.27 0.01 -0.01 -0.06 -0.00 0.00 0.01 34 1 0.01 0.01 0.02 -0.26 -0.03 -0.41 -0.01 0.00 -0.02 35 1 0.02 0.03 0.02 -0.15 -0.21 -0.15 -0.00 -0.03 -0.01 36 1 -0.01 -0.01 0.02 -0.03 -0.00 0.11 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.09 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.05 -0.19 0.42 39 1 -0.00 0.00 0.00 -0.01 0.03 0.02 0.10 -0.40 -0.15 40 1 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.20 0.28 41 1 -0.00 0.00 0.00 -0.01 0.03 0.01 0.11 -0.44 -0.18 42 1 0.14 -0.00 -0.44 -0.16 0.17 -0.43 0.00 0.01 -0.06 43 1 -0.20 -0.02 0.19 -0.13 -0.41 -0.26 0.01 -0.03 -0.03 100 101 102 A A A Frequencies -- 1471.4565 1495.5843 1503.8053 Red. masses -- 1.4552 4.3914 3.5711 Frc consts -- 1.8563 5.7873 4.7581 IR Inten -- 55.3938 303.6176 40.3542 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.02 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.10 -0.12 8 7 -0.02 0.04 0.04 -0.00 0.02 0.01 -0.02 0.24 0.21 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.11 0.11 12 6 -0.00 -0.03 -0.00 0.00 -0.02 -0.01 0.00 -0.20 -0.07 13 6 -0.02 -0.03 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.02 -0.01 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.05 -0.01 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.04 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.01 24 6 -0.00 0.00 0.00 -0.09 0.07 0.35 0.01 0.02 -0.03 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.02 0.03 -0.12 -0.00 -0.00 0.02 27 6 -0.00 -0.00 0.00 0.01 -0.08 0.02 -0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.00 0.06 -0.05 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 0.03 -0.10 -0.05 -0.00 0.01 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.04 -0.02 -0.00 -0.02 -0.01 -0.01 -0.33 -0.11 33 1 -0.01 -0.01 0.05 -0.00 -0.00 0.03 -0.05 -0.02 0.31 34 1 -0.10 -0.01 -0.16 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.06 -0.11 -0.07 0.02 0.02 0.02 0.00 0.01 0.00 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.07 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.10 0.22 0.39 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.07 -0.04 0.35 0.01 0.01 -0.05 39 1 -0.00 0.00 0.00 -0.09 0.21 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.00 -0.07 -0.00 0.35 0.01 0.01 -0.03 41 1 -0.00 0.00 0.00 -0.07 0.22 0.20 0.00 -0.00 -0.01 42 1 0.39 -0.25 0.46 0.03 -0.00 -0.06 0.08 0.05 -0.69 43 1 0.17 0.56 0.37 -0.00 -0.01 -0.01 -0.16 -0.21 -0.04 103 104 105 A A A Frequencies -- 1563.9645 1577.2733 1581.0693 Red. masses -- 3.6966 5.9762 6.5116 Frc consts -- 5.3273 8.7597 9.5905 IR Inten -- 75.2900 410.7577 1116.3276 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 5 1 0.00 -0.03 0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.01 6 7 0.00 -0.01 -0.02 -0.01 0.02 0.04 -0.01 0.03 0.10 7 7 0.00 -0.01 -0.02 -0.00 0.03 0.03 -0.00 0.06 0.06 8 7 -0.00 0.01 0.01 -0.00 -0.00 0.02 -0.01 0.00 0.06 9 7 -0.01 0.02 0.03 -0.01 -0.03 0.03 -0.01 -0.06 0.03 10 7 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.00 -0.01 -0.01 11 6 -0.00 0.02 0.02 0.00 -0.06 -0.05 0.01 -0.12 -0.10 12 6 -0.00 -0.00 0.02 0.01 -0.01 -0.07 0.02 -0.04 -0.15 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.02 0.00 -0.04 -0.02 -0.02 0.01 -0.02 0.04 0.07 15 6 -0.03 -0.06 -0.03 0.09 0.26 0.09 -0.07 -0.23 -0.07 16 6 0.01 0.04 0.01 -0.05 -0.14 -0.06 0.06 0.10 0.07 17 6 0.01 -0.08 0.01 -0.01 0.26 -0.03 -0.01 -0.18 -0.00 18 6 0.01 0.06 0.01 -0.04 -0.23 -0.06 0.05 0.18 0.07 19 6 0.01 -0.02 0.01 0.02 0.08 0.02 -0.04 -0.05 -0.05 20 6 -0.00 0.05 -0.01 -0.00 -0.20 0.03 0.01 0.14 -0.01 21 6 -0.06 -0.07 0.18 0.04 0.05 -0.13 0.09 0.08 -0.25 22 6 0.05 0.06 -0.18 -0.04 -0.04 0.13 -0.07 -0.09 0.26 23 6 -0.01 0.06 0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 24 6 0.02 -0.11 -0.08 0.05 -0.03 -0.17 0.04 0.09 -0.15 25 6 -0.04 0.07 0.15 -0.04 0.08 0.13 -0.03 0.07 0.07 26 6 0.01 0.05 -0.11 0.00 0.03 -0.04 -0.00 0.00 0.01 27 6 0.03 -0.12 -0.05 0.02 -0.06 -0.05 0.01 -0.02 -0.04 28 6 -0.04 0.06 0.13 -0.02 0.00 0.11 -0.01 -0.04 0.09 29 6 0.02 0.05 -0.12 0.02 0.05 -0.12 0.01 0.05 -0.10 30 6 0.02 -0.10 -0.02 0.02 -0.09 -0.01 0.01 -0.07 -0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 -0.06 -0.02 -0.00 0.14 0.05 -0.00 0.29 0.11 33 1 0.00 -0.03 -0.02 -0.01 0.08 0.09 -0.01 0.18 0.21 34 1 -0.02 0.04 -0.05 0.06 -0.16 0.14 -0.05 0.12 -0.12 35 1 -0.03 -0.04 -0.04 0.07 0.19 0.16 -0.04 -0.17 -0.13 36 1 0.09 -0.03 -0.27 -0.08 0.02 0.22 -0.10 0.03 0.31 37 1 0.03 -0.04 -0.11 0.04 -0.09 -0.17 0.02 -0.07 -0.09 38 1 -0.08 -0.03 0.46 -0.05 -0.01 0.26 -0.02 -0.00 0.09 39 1 -0.10 0.26 0.27 -0.06 0.19 0.15 -0.03 0.12 0.07 40 1 -0.07 -0.03 0.39 -0.06 -0.02 0.30 -0.05 0.00 0.22 41 1 -0.09 0.23 0.26 -0.07 0.17 0.20 -0.06 0.13 0.16 42 1 -0.03 0.01 -0.02 0.06 -0.02 0.01 -0.03 0.01 -0.02 43 1 -0.03 -0.02 0.01 0.03 0.03 -0.01 0.06 -0.03 -0.09 106 107 108 A A A Frequencies -- 1585.6415 1628.6246 1643.4299 Red. masses -- 4.8736 6.9277 7.8541 Frc consts -- 7.2196 10.8264 12.4982 IR Inten -- 39.6133 1.2087 142.1182 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.02 -0.06 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.11 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.03 0.02 -0.00 0.04 -0.00 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.21 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.30 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.01 0.04 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.12 0.05 -0.15 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.02 0.25 -0.07 0.35 17 6 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.18 0.16 -0.27 18 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.12 0.05 0.16 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.20 0.04 -0.27 20 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.12 -0.22 0.18 21 6 0.05 0.05 -0.15 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.04 -0.05 0.14 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.03 -0.08 -0.01 -0.09 0.07 -0.00 0.00 0.02 25 6 -0.01 0.04 0.04 -0.02 0.35 -0.17 0.00 0.01 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.19 0.17 0.00 -0.01 0.00 27 6 0.01 -0.01 -0.02 -0.05 0.27 0.04 -0.00 0.01 0.00 28 6 -0.01 -0.02 0.05 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.03 -0.05 0.00 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.01 -0.04 -0.00 0.04 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 32 1 0.00 -0.50 -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.03 -0.33 -0.42 -0.00 0.00 0.00 0.00 0.01 0.01 34 1 -0.01 0.01 -0.02 0.01 -0.00 0.02 -0.30 -0.06 -0.45 35 1 0.00 -0.03 -0.01 -0.00 0.02 0.00 0.01 -0.25 0.05 36 1 -0.06 0.02 0.19 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.08 0.07 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.04 0.09 -0.13 -0.36 0.00 -0.00 -0.01 39 1 -0.02 0.06 0.03 0.10 -0.18 -0.34 0.00 -0.01 -0.01 40 1 -0.02 0.00 0.11 -0.06 0.12 0.21 -0.00 0.00 -0.00 41 1 -0.03 0.06 0.08 -0.06 0.07 0.25 -0.00 0.00 0.01 42 1 0.00 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.02 -0.02 43 1 -0.01 0.05 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.3790 2362.1620 3126.5021 Red. masses -- 5.9436 12.6801 1.0649 Frc consts -- 9.8882 41.6863 6.1329 IR Inten -- 30.5418 230.6650 9.2277 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.02 0.14 -0.20 -0.53 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.02 0.31 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.07 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.06 -0.02 -0.29 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 0.02 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.31 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.04 -0.14 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.08 -0.33 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.40 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.46 0.56 -0.53 112 113 114 A A A Frequencies -- 3159.8028 3220.3643 3230.6615 Red. masses -- 1.0882 1.1033 1.0890 Frc consts -- 6.4013 6.7417 6.6966 IR Inten -- 320.5949 1.0081 5.3728 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.05 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.57 -0.47 0.67 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.04 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 0.75 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.38 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.18 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.08 42 1 -0.00 -0.00 -0.00 0.24 0.86 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.21 0.25 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3233.2685 3245.0349 3246.9823 Red. masses -- 1.0898 1.0962 1.0915 Frc consts -- 6.7125 6.8011 6.7801 IR Inten -- 0.8427 9.9681 6.7182 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 0.01 0.00 -0.01 0.05 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.04 -0.05 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 30 6 0.00 0.03 -0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 1.00 0.01 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 37 1 0.00 0.01 -0.01 0.01 0.06 -0.04 0.00 0.00 -0.00 38 1 0.03 -0.16 -0.02 0.12 -0.57 -0.07 -0.00 0.00 0.00 39 1 0.01 0.09 -0.10 -0.04 -0.48 0.59 0.00 0.00 -0.00 40 1 -0.16 0.81 0.11 0.02 -0.11 -0.02 -0.00 0.01 0.00 41 1 -0.03 -0.32 0.39 -0.01 -0.13 0.16 0.00 0.01 -0.02 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3247.7781 3250.9209 3286.2890 Red. masses -- 1.0959 1.0880 1.0976 Frc consts -- 6.8108 6.7749 6.9840 IR Inten -- 4.1926 21.8555 6.7619 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.08 -0.01 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 -0.46 0.87 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.04 34 1 0.00 0.02 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 0.01 0.00 -0.00 0.99 0.11 -0.00 0.00 0.00 37 1 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 38 1 -0.03 0.14 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 39 1 0.01 0.12 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.09 -0.48 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.52 0.64 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3286.8164 3312.1129 3822.9240 Red. masses -- 1.0942 1.1004 1.0663 Frc consts -- 6.9643 7.1124 9.1819 IR Inten -- 40.2988 2.2791 64.5384 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.20 0.07 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.01 -0.01 -0.03 0.06 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.11 0.86 -0.48 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.13 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.02 0.10 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5307.37836******************** X -0.19671 -0.59686 0.77785 Y 0.01109 0.79195 0.61049 Z 0.98040 -0.12872 0.14917 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01632 0.00277 0.00264 Rotational constants (GHZ): 0.34004 0.05778 0.05496 Zero-point vibrational energy 801860.3 (Joules/Mol) 191.64922 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.22 18.09 40.55 43.12 62.95 (Kelvin) 68.24 86.96 114.83 131.17 148.34 184.48 199.56 229.12 235.81 257.12 273.65 327.20 355.23 398.32 410.71 422.02 447.97 496.75 520.40 546.84 571.69 581.84 589.14 620.40 636.41 666.02 701.67 743.34 770.14 772.93 802.17 813.47 820.97 837.45 843.07 858.67 899.60 934.92 949.94 967.39 972.99 1004.61 1008.66 1049.29 1071.63 1115.23 1131.86 1152.38 1166.03 1217.77 1223.93 1240.28 1246.16 1254.16 1257.54 1296.15 1298.84 1309.80 1351.19 1368.53 1407.27 1415.45 1440.65 1447.21 1483.62 1492.61 1495.12 1516.31 1583.67 1666.37 1692.00 1697.24 1705.61 1751.36 1753.13 1785.08 1789.28 1791.99 1810.37 1842.52 1858.89 1877.88 1909.13 1918.68 1933.23 1957.36 1969.29 1987.16 1997.39 2003.44 2052.89 2064.93 2098.46 2108.57 2117.10 2151.81 2163.64 2250.20 2269.34 2274.81 2281.38 2343.23 2364.53 2417.69 3398.62 4498.34 4546.25 4633.39 4648.20 4651.95 4668.88 4671.68 4672.83 4677.35 4728.24 4729.00 4765.39 5500.34 Zero-point correction= 0.305412 (Hartree/Particle) Thermal correction to Energy= 0.330396 Thermal correction to Enthalpy= 0.331340 Thermal correction to Gibbs Free Energy= 0.246160 Sum of electronic and zero-point Energies= -1753.285645 Sum of electronic and thermal Energies= -1753.260661 Sum of electronic and thermal Enthalpies= -1753.259717 Sum of electronic and thermal Free Energies= -1753.344898 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.327 95.448 179.277 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.941 Vibrational 205.549 89.486 98.333 Vibration 1 0.593 1.987 7.654 Vibration 2 0.593 1.987 7.556 Vibration 3 0.593 1.984 5.953 Vibration 4 0.594 1.984 5.831 Vibration 5 0.595 1.980 5.082 Vibration 6 0.595 1.979 4.922 Vibration 7 0.597 1.973 4.443 Vibration 8 0.600 1.963 3.895 Vibration 9 0.602 1.955 3.635 Vibration 10 0.605 1.947 3.395 Vibration 11 0.611 1.925 2.973 Vibration 12 0.614 1.915 2.822 Vibration 13 0.621 1.892 2.559 Vibration 14 0.623 1.887 2.504 Vibration 15 0.629 1.868 2.342 Vibration 16 0.634 1.853 2.226 Vibration 17 0.651 1.799 1.899 Vibration 18 0.661 1.768 1.753 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.701 1.501 Vibration 21 0.688 1.686 1.455 Vibration 22 0.700 1.652 1.355 Vibration 23 0.724 1.585 1.188 Vibration 24 0.736 1.551 1.115 Vibration 25 0.750 1.513 1.039 Vibration 26 0.764 1.476 0.972 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.928 Vibration 29 0.792 1.402 0.855 Vibration 30 0.802 1.378 0.819 Vibration 31 0.821 1.332 0.758 Vibration 32 0.844 1.277 0.690 Vibration 33 0.872 1.213 0.618 Vibration 34 0.890 1.172 0.576 Vibration 35 0.892 1.168 0.571 Vibration 36 0.913 1.123 0.529 Vibration 37 0.921 1.106 0.513 Vibration 38 0.927 1.095 0.503 Vibration 39 0.939 1.070 0.482 Vibration 40 0.943 1.062 0.474 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.594782-113 -113.225642 -260.711676 Total V=0 0.179564D+28 27.254218 62.755156 Vib (Bot) 0.663079-129 -129.178435 -297.444338 Vib (Bot) 1 0.173147D+02 1.238415 2.851556 Vib (Bot) 2 0.164765D+02 1.216866 2.801937 Vib (Bot) 3 0.734686D+01 0.866102 1.994274 Vib (Bot) 4 0.690783D+01 0.839342 1.932656 Vib (Bot) 5 0.472751D+01 0.674633 1.553399 Vib (Bot) 6 0.435957D+01 0.639444 1.472375 Vib (Bot) 7 0.341655D+01 0.533587 1.228631 Vib (Bot) 8 0.258042D+01 0.411690 0.947952 Vib (Bot) 9 0.225473D+01 0.353095 0.813030 Vib (Bot) 10 0.198938D+01 0.298719 0.687825 Vib (Bot) 11 0.159069D+01 0.201585 0.464167 Vib (Bot) 12 0.146647D+01 0.166274 0.382860 Vib (Bot) 13 0.126981D+01 0.103740 0.238870 Vib (Bot) 14 0.123202D+01 0.090616 0.208652 Vib (Bot) 15 0.112442D+01 0.050928 0.117266 Vib (Bot) 16 0.105220D+01 0.022098 0.050882 Vib (Bot) 17 0.867053D+00 -0.061955 -0.142656 Vib (Bot) 18 0.791659D+00 -0.101462 -0.233624 Vib (Bot) 19 0.695616D+00 -0.157631 -0.362958 Vib (Bot) 20 0.671560D+00 -0.172915 -0.398153 Vib (Bot) 21 0.650783D+00 -0.186564 -0.429579 Vib (Bot) 22 0.606845D+00 -0.216922 -0.499481 Vib (Bot) 23 0.536013D+00 -0.270825 -0.623597 Vib (Bot) 24 0.506179D+00 -0.295696 -0.680864 Vib (Bot) 25 0.475693D+00 -0.322673 -0.742982 Vib (Bot) 26 0.449439D+00 -0.347329 -0.799755 Vib (Bot) 27 0.439321D+00 -0.357218 -0.822525 Vib (Bot) 28 0.432241D+00 -0.364274 -0.838773 Vib (Bot) 29 0.403696D+00 -0.393945 -0.907093 Vib (Bot) 30 0.390094D+00 -0.408830 -0.941367 Vib (Bot) 31 0.366551D+00 -0.435865 -1.003617 Vib (Bot) 32 0.340671D+00 -0.467664 -1.076837 Vib (Bot) 33 0.313385D+00 -0.503921 -1.160321 Vib (Bot) 34 0.297308D+00 -0.526793 -1.212986 Vib (Bot) 35 0.295696D+00 -0.529155 -1.218424 Vib (Bot) 36 0.279435D+00 -0.553719 -1.274986 Vib (Bot) 37 0.273447D+00 -0.563127 -1.296647 Vib (Bot) 38 0.269562D+00 -0.569342 -1.310959 Vib (Bot) 39 0.261262D+00 -0.582924 -1.342232 Vib (Bot) 40 0.258501D+00 -0.587537 -1.352855 Vib (Bot) 41 0.251021D+00 -0.600289 -1.382217 Vib (V=0) 0.200182D+12 11.301426 26.022495 Vib (V=0) 1 0.178219D+02 1.250955 2.880430 Vib (V=0) 2 0.169841D+02 1.230043 2.832279 Vib (V=0) 3 0.786386D+01 0.895636 2.062277 Vib (V=0) 4 0.742590D+01 0.870749 2.004974 Vib (V=0) 5 0.525388D+01 0.720480 1.658967 Vib (V=0) 6 0.488815D+01 0.689145 1.586815 Vib (V=0) 7 0.395294D+01 0.596920 1.374460 Vib (V=0) 8 0.312841D+01 0.495324 1.140526 Vib (V=0) 9 0.280950D+01 0.448630 1.033008 Vib (V=0) 10 0.255126D+01 0.406754 0.936586 Vib (V=0) 11 0.216742D+01 0.335943 0.773538 Vib (V=0) 12 0.204937D+01 0.311620 0.717532 Vib (V=0) 13 0.186471D+01 0.270611 0.623104 Vib (V=0) 14 0.182961D+01 0.262359 0.604103 Vib (V=0) 15 0.173058D+01 0.238191 0.548454 Vib (V=0) 16 0.166496D+01 0.221403 0.509799 Vib (V=0) 17 0.150089D+01 0.176349 0.406058 Vib (V=0) 18 0.143634D+01 0.157256 0.362095 Vib (V=0) 19 0.135667D+01 0.132474 0.305032 Vib (V=0) 20 0.133725D+01 0.126214 0.290617 Vib (V=0) 21 0.132068D+01 0.120798 0.278148 Vib (V=0) 22 0.128630D+01 0.109341 0.251767 Vib (V=0) 23 0.123301D+01 0.090968 0.209462 Vib (V=0) 24 0.121149D+01 0.083320 0.191851 Vib (V=0) 25 0.119013D+01 0.075596 0.174065 Vib (V=0) 26 0.117231D+01 0.069041 0.158973 Vib (V=0) 27 0.116558D+01 0.066544 0.153223 Vib (V=0) 28 0.116093D+01 0.064807 0.149224 Vib (V=0) 29 0.114263D+01 0.057905 0.133331 Vib (V=0) 30 0.113417D+01 0.054679 0.125902 Vib (V=0) 31 0.111997D+01 0.049205 0.113300 Vib (V=0) 32 0.110503D+01 0.043373 0.099869 Vib (V=0) 33 0.109009D+01 0.037464 0.086264 Vib (V=0) 34 0.108171D+01 0.034113 0.078548 Vib (V=0) 35 0.108089D+01 0.033783 0.077787 Vib (V=0) 36 0.107279D+01 0.030513 0.070259 Vib (V=0) 37 0.106989D+01 0.029339 0.067555 Vib (V=0) 38 0.106803D+01 0.028585 0.065820 Vib (V=0) 39 0.106414D+01 0.027000 0.062170 Vib (V=0) 40 0.106287D+01 0.026480 0.060973 Vib (V=0) 41 0.105947D+01 0.025091 0.057773 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.264113D+08 7.421790 17.089303 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000374 -0.000000143 -0.000000381 2 9 -0.000000071 0.000001186 0.000000019 3 9 0.000000431 0.000000118 0.000000333 4 8 -0.000000279 0.000000151 -0.000000232 5 1 -0.000000381 0.000000339 -0.000000239 6 7 -0.000000294 0.000000242 -0.000000220 7 7 0.000000058 0.000000098 0.000000058 8 7 -0.000000099 0.000000010 -0.000000080 9 7 0.000000020 -0.000000036 0.000000056 10 7 0.000000375 -0.000000825 0.000000251 11 6 -0.000000056 0.000000232 -0.000000039 12 6 -0.000000331 0.000000096 -0.000000230 13 6 -0.000000046 -0.000000147 -0.000000059 14 6 -0.000000011 0.000000082 -0.000000176 15 6 0.000000007 0.000000505 0.000000026 16 6 -0.000000102 0.000000635 -0.000000041 17 6 0.000000077 0.000001018 0.000000087 18 6 0.000000440 0.000001212 0.000000429 19 6 0.000000381 -0.000000083 0.000000350 20 6 0.000000202 0.000000724 0.000000114 21 6 0.000000070 0.000000055 -0.000000076 22 6 -0.000000107 -0.000000213 -0.000000019 23 6 -0.000000368 -0.000000261 -0.000000190 24 6 -0.000000117 -0.000000427 -0.000000012 25 6 -0.000000012 -0.000000393 -0.000000028 26 6 -0.000000158 -0.000000552 -0.000000115 27 6 -0.000000065 -0.000000605 -0.000000067 28 6 0.000000185 -0.000000620 0.000000140 29 6 0.000000331 -0.000000515 0.000000268 30 6 0.000000232 -0.000000368 0.000000164 31 6 0.000000307 -0.000000768 0.000000092 32 1 0.000000021 0.000000334 0.000000035 33 1 -0.000000485 0.000000036 -0.000000356 34 1 -0.000000268 0.000000665 -0.000000162 35 1 0.000000385 0.000001091 0.000000365 36 1 0.000000229 0.000000058 0.000000189 37 1 -0.000000503 -0.000000343 -0.000000380 38 1 -0.000000339 -0.000000571 -0.000000297 39 1 -0.000000165 -0.000000751 -0.000000181 40 1 0.000000531 -0.000000482 0.000000363 41 1 0.000000352 -0.000000279 0.000000235 42 1 0.000000147 -0.000000183 0.000000114 43 1 -0.000000149 -0.000000324 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000422 RMS 0.000000055 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00042 0.00266 0.00415 0.00581 0.00651 Eigenvalues --- 0.00854 0.01123 0.01280 0.01519 0.01545 Eigenvalues --- 0.01652 0.01695 0.01728 0.01827 0.01865 Eigenvalues --- 0.02066 0.02134 0.02277 0.02331 0.02342 Eigenvalues --- 0.02431 0.02588 0.02626 0.02695 0.02745 Eigenvalues --- 0.02788 0.02837 0.03107 0.03336 0.03560 Eigenvalues --- 0.03733 0.04257 0.04346 0.04782 0.05493 Eigenvalues --- 0.05759 0.05828 0.06347 0.06595 0.07304 Eigenvalues --- 0.07443 0.08018 0.08148 0.09910 0.10347 Eigenvalues --- 0.10866 0.11034 0.11429 0.11479 0.11842 Eigenvalues --- 0.11846 0.11966 0.12053 0.12113 0.12866 Eigenvalues --- 0.13714 0.14649 0.15391 0.15496 0.16334 Eigenvalues --- 0.17025 0.17549 0.17675 0.18021 0.18993 Eigenvalues --- 0.19341 0.19609 0.20162 0.20985 0.21839 Eigenvalues --- 0.21937 0.22825 0.23921 0.24748 0.26083 Eigenvalues --- 0.27094 0.28076 0.28487 0.29006 0.29798 Eigenvalues --- 0.31268 0.31765 0.32400 0.34858 0.34971 Eigenvalues --- 0.35076 0.35596 0.35966 0.36628 0.36868 Eigenvalues --- 0.36894 0.36926 0.37179 0.37333 0.37421 Eigenvalues --- 0.37479 0.37836 0.38049 0.38473 0.38626 Eigenvalues --- 0.38953 0.39732 0.40876 0.42034 0.43399 Eigenvalues --- 0.43429 0.43553 0.44900 0.46228 0.46485 Eigenvalues --- 0.47546 0.47667 0.48150 0.48521 0.51588 Eigenvalues --- 0.52445 0.52609 0.52828 0.53507 0.53611 Eigenvalues --- 0.57984 0.62567 1.26027 Angle between quadratic step and forces= 81.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 0.00000 0.00000 0.00000 0.00000 3.35891 R2 3.18223 0.00000 0.00000 0.00000 0.00000 3.18223 R3 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82755 0.00000 0.00000 0.00000 0.00000 1.82755 R6 2.66601 0.00000 0.00000 0.00000 0.00000 2.66601 R7 2.56890 -0.00000 0.00000 0.00000 0.00000 2.56890 R8 2.49554 0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49498 0.00000 0.00000 -0.00000 -0.00000 2.49498 R11 2.54397 -0.00000 0.00000 0.00000 0.00000 2.54397 R12 2.71904 -0.00000 0.00000 -0.00000 -0.00000 2.71904 R13 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R14 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92908 -0.00000 0.00000 0.00000 0.00000 2.92908 R19 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.94860 0.00000 0.00000 -0.00000 -0.00000 2.94860 R22 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R23 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62395 -0.00000 0.00000 0.00000 0.00000 2.62395 R26 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64152 -0.00000 0.00000 -0.00000 -0.00000 2.64152 R28 2.61781 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R29 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R30 2.58848 -0.00000 0.00000 -0.00000 -0.00000 2.58848 R31 2.60982 0.00000 0.00000 0.00000 0.00000 2.60982 R32 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R33 2.65699 0.00000 0.00000 -0.00000 -0.00000 2.65699 R34 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R35 2.77641 0.00000 0.00000 -0.00000 -0.00000 2.77641 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R45 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55085 0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.90287 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78474 0.00000 0.00000 -0.00000 -0.00000 1.78474 A5 1.91694 -0.00000 0.00000 0.00000 0.00000 1.91694 A6 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A7 2.24797 -0.00000 0.00000 -0.00000 -0.00000 2.24797 A8 1.95547 -0.00000 0.00000 -0.00000 -0.00000 1.95547 A9 2.01094 -0.00000 0.00000 -0.00000 -0.00000 2.01094 A10 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A13 2.21983 0.00000 0.00000 0.00000 0.00000 2.21983 A14 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A15 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A16 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A17 1.91700 -0.00000 0.00000 0.00000 0.00000 1.91700 A18 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A19 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A20 1.91760 0.00000 0.00000 -0.00000 -0.00000 1.91760 A21 1.82800 -0.00000 0.00000 0.00000 0.00000 1.82800 A22 1.95601 0.00000 0.00000 -0.00000 -0.00000 1.95601 A23 1.95951 0.00000 0.00000 -0.00000 -0.00000 1.95950 A24 1.90625 0.00000 0.00000 -0.00000 -0.00000 1.90625 A25 1.93891 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A26 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A29 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 A30 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A31 2.13393 0.00000 0.00000 -0.00000 -0.00000 2.13393 A32 2.07540 0.00000 0.00000 0.00000 0.00000 2.07541 A33 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 A34 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A35 2.12653 -0.00000 0.00000 -0.00000 -0.00000 2.12653 A36 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A37 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 A38 2.14293 0.00000 0.00000 0.00000 0.00000 2.14293 A39 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A40 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 A41 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A42 2.14430 -0.00000 0.00000 -0.00000 -0.00000 2.14430 A43 2.22108 0.00000 0.00000 -0.00000 -0.00000 2.22108 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01459 -0.00000 0.00000 -0.00000 -0.00000 2.01459 A46 1.96830 -0.00000 0.00000 0.00000 0.00000 1.96830 A47 2.19501 0.00000 0.00000 -0.00000 -0.00000 2.19501 A48 2.11841 0.00000 0.00000 -0.00000 -0.00000 2.11841 A49 1.95196 -0.00000 0.00000 -0.00000 -0.00000 1.95196 A50 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A51 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A52 1.99812 0.00000 0.00000 0.00000 0.00000 1.99812 A53 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A54 2.18575 0.00000 0.00000 -0.00000 -0.00000 2.18575 A55 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A56 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A57 2.08309 -0.00000 0.00000 0.00000 0.00000 2.08309 A58 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10369 A59 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A60 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A61 2.08768 0.00000 0.00000 -0.00000 -0.00000 2.08768 A62 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A63 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A64 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A65 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A66 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A67 2.08675 0.00000 0.00000 -0.00000 -0.00000 2.08675 A68 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A69 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A70 2.10483 -0.00000 0.00000 -0.00000 -0.00000 2.10483 A71 2.07933 -0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A73 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 A74 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D2 3.07565 -0.00000 0.00000 -0.00000 -0.00000 3.07564 D3 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D4 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13050 D5 -2.88256 -0.00000 0.00000 -0.00001 -0.00001 -2.88257 D6 -0.81797 -0.00000 0.00000 -0.00001 -0.00001 -0.81798 D7 1.29485 0.00000 0.00000 -0.00001 -0.00001 1.29485 D8 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D9 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D10 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D11 3.13053 0.00000 0.00000 -0.00000 -0.00000 3.13053 D12 -0.01169 -0.00000 0.00000 -0.00000 -0.00000 -0.01169 D13 -3.03066 -0.00000 0.00000 -0.00000 -0.00000 -3.03066 D14 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12732 0.00000 0.00000 0.00000 0.00000 -3.12732 D16 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D17 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D18 3.02142 0.00000 0.00000 0.00000 0.00000 3.02142 D19 -0.11987 0.00000 0.00000 0.00000 0.00000 -0.11987 D20 1.75473 0.00000 0.00000 -0.00000 -0.00000 1.75473 D21 -0.35516 0.00000 0.00000 0.00000 0.00000 -0.35516 D22 -2.44390 0.00000 0.00000 0.00000 0.00000 -2.44390 D23 -1.23868 0.00000 0.00000 -0.00000 -0.00000 -1.23868 D24 2.93462 -0.00000 0.00000 -0.00000 -0.00000 2.93462 D25 0.84587 -0.00000 0.00000 -0.00000 -0.00000 0.84587 D26 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D27 -3.07385 0.00000 0.00000 0.00000 0.00000 -3.07385 D28 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D29 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D30 1.20709 -0.00000 0.00000 -0.00000 -0.00000 1.20709 D31 -0.89098 -0.00000 0.00000 -0.00000 -0.00000 -0.89098 D32 -2.95672 -0.00000 0.00000 -0.00000 -0.00000 -2.95672 D33 -2.99500 0.00000 0.00000 -0.00000 -0.00000 -2.99500 D34 1.19012 0.00000 0.00000 -0.00000 -0.00000 1.19012 D35 -0.87562 -0.00000 0.00000 -0.00000 -0.00000 -0.87563 D36 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89369 D37 -2.99176 -0.00000 0.00000 -0.00000 -0.00000 -2.99176 D38 1.22569 -0.00000 0.00000 -0.00000 -0.00000 1.22569 D39 -0.08497 -0.00000 0.00000 -0.00000 -0.00000 -0.08497 D40 -3.12093 0.00000 0.00000 -0.00000 -0.00000 -3.12094 D41 1.93261 -0.00000 0.00000 -0.00001 -0.00001 1.93260 D42 -1.10336 0.00000 0.00000 -0.00000 -0.00000 -1.10336 D43 -2.24560 -0.00000 0.00000 -0.00001 -0.00001 -2.24561 D44 1.00162 -0.00000 0.00000 -0.00000 -0.00000 1.00162 D45 0.14456 0.00000 0.00000 0.00001 0.00001 0.14457 D46 -3.00573 -0.00000 0.00000 0.00001 0.00001 -3.00572 D47 -1.89589 0.00000 0.00000 0.00001 0.00001 -1.89588 D48 1.23700 0.00000 0.00000 0.00001 0.00001 1.23701 D49 2.30306 0.00000 0.00000 0.00001 0.00001 2.30308 D50 -0.84723 0.00000 0.00000 0.00001 0.00001 -0.84722 D51 -3.06587 0.00000 0.00000 0.00000 0.00000 -3.06587 D52 0.01332 0.00000 0.00000 0.00000 0.00000 0.01332 D53 -0.02616 0.00000 0.00000 -0.00000 -0.00000 -0.02616 D54 3.05303 -0.00000 0.00000 0.00000 0.00000 3.05303 D55 0.01775 -0.00000 0.00000 -0.00000 -0.00000 0.01775 D56 3.10878 -0.00000 0.00000 -0.00000 -0.00000 3.10878 D57 -3.01934 0.00000 0.00000 0.00000 0.00000 -3.01934 D58 0.07169 -0.00000 0.00000 -0.00000 -0.00000 0.07169 D59 3.13627 -0.00000 0.00000 -0.00000 -0.00000 3.13627 D60 -0.04828 -0.00000 0.00000 0.00000 0.00000 -0.04828 D61 0.05496 0.00000 0.00000 -0.00000 -0.00000 0.05496 D62 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D63 -3.10513 -0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07897 0.00000 0.00000 -0.00000 -0.00000 0.07897 D65 0.08004 0.00000 0.00000 -0.00000 -0.00000 0.08003 D66 -3.01905 0.00000 0.00000 -0.00000 -0.00000 -3.01905 D67 -0.03511 0.00000 0.00000 0.00000 0.00000 -0.03511 D68 3.06190 -0.00000 0.00000 0.00000 0.00000 3.06190 D69 3.04943 -0.00000 0.00000 -0.00000 -0.00000 3.04943 D70 -0.04044 -0.00000 0.00000 0.00000 0.00000 -0.04044 D71 0.06241 -0.00000 0.00000 -0.00000 -0.00000 0.06241 D72 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 D73 -3.07062 0.00000 0.00000 -0.00000 -0.00000 -3.07062 D74 0.00853 -0.00000 0.00000 -0.00000 -0.00000 0.00852 D75 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D76 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D77 -3.12233 -0.00000 0.00000 0.00000 0.00000 -3.12233 D78 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D79 -3.01308 0.00000 0.00000 0.00003 0.00003 -3.01305 D80 0.12589 0.00000 0.00000 0.00003 0.00003 0.12591 D81 0.14129 0.00000 0.00000 0.00003 0.00003 0.14132 D82 -3.00293 -0.00000 0.00000 0.00003 0.00003 -3.00290 D83 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D84 0.01133 -0.00000 0.00000 0.00000 0.00000 0.01133 D85 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D86 -3.12763 0.00000 0.00000 0.00000 0.00000 -3.12762 D87 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 D88 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D89 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D90 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D91 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D94 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 3.13712 -0.00000 0.00000 -0.00000 -0.00000 3.13712 D98 -0.00280 0.00000 0.00000 -0.00000 -0.00000 -0.00280 D99 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D100 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D101 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D102 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D106 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.653228D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7775 -DE/DX = 0.0 ! ! R2 R(1,23) 1.684 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3505 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3758 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4108 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3462 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3428 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3371 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.55 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5603 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4765 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3978 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3853 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0907 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3698 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.406 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4692 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8569 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0261 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4006 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2581 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8326 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9214 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.799 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0404 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2186 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2408 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5384 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2838 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1872 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5291 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5449 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7758 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8357 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.525 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2889 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8705 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7369 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0713 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2713 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2203 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0913 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.4575 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4636 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9083 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3595 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7282 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2653 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.912 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3339 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7792 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8413 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0366 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1349 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7811 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.9628 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3437 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.7342 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.8591 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2584 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3122 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4277 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7752 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7647 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3762 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8391 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3916 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7648 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4838 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2786 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.234 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5382 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1092 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3524 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5328 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8138 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6508 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6152 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3953 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9892 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3396 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7949 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8654 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5618 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.963 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4751 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5978 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.137 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2652 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0153 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9977 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.466 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2213 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0822 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3647 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.159 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8667 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.1894 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1923 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6596 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6156 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3661 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.67 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.644 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2949 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1823 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8525 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1302 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1144 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8683 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5386 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3491 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.0253 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9711 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1413 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.465 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7333 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1185 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6818 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9754 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1612 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0493 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4077 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6008 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.1887 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.1697 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2045 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.415 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.2266 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8686 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8165 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7299 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.218 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.6637 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.3884 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.2835 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.2151 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.6261 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8754 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 131.9565 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.5421 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6615 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.7631 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.499 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9256 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.0169 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.12 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.9952 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.1078 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6953 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7664 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1489 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3128 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9108 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5247 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5857 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.9789 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0117 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.4338 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7193 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3171 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5758 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9978 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9338 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4883 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3206 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6257 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.8964 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4087 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.6352 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.2142 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.0972 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.0535 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9468 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6493 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2042 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.1997 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9566 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0557 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1907 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9083 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0825 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8804 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3341 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4637 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0548 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9593 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7438 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1606 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0682 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9918 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9726 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1038 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0557 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9555 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8675 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.543624D+01 0.138175D+02 0.460903D+02 x 0.191330D+00 0.486312D+00 0.162216D+01 y -0.428534D+01 -0.108923D+02 -0.363326D+02 z 0.333945D+01 0.848803D+01 0.283130D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.650484D+03 0.963918D+02 0.107250D+03 aniso 0.103594D+04 0.153510D+03 0.170803D+03 xx 0.214325D+03 0.317596D+02 0.353374D+02 yx -0.602086D+02 -0.892200D+01 -0.992706D+01 yy 0.531299D+03 0.787304D+02 0.875994D+02 zx 0.128441D+02 0.190331D+01 0.211771D+01 zy -0.312262D+03 -0.462725D+02 -0.514851D+02 zz 0.120583D+04 0.178686D+03 0.198814D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.77543301 17.83528237 1.20326269 9 0.03340521 10.43682272 -9.59089166 9 5.56185930 19.11602322 -9.27051979 8 4.88953706 14.51630821 -2.73491619 1 3.09783959 14.17921739 -2.60788034 7 9.28285043 9.70848889 -7.06402069 7 9.20266366 13.57560934 -8.88742476 7 8.82574599 13.75915729 -6.36806516 7 3.16123716 22.10637827 -1.18436914 7 -0.82913286 34.46335289 4.94454907 6 9.47258318 11.11566602 -9.20483291 6 8.85897047 11.44167152 -5.31928346 6 8.18263291 16.13915373 -5.22125191 6 5.30555218 16.28020510 -4.69021782 6 3.82988882 15.58121970 -7.14543060 6 2.48214423 13.31344351 -7.24930253 6 1.32230326 12.63773815 -9.50392050 6 1.37818085 14.21008670 -11.62576156 6 2.77684572 16.42095257 -11.53240542 6 3.99950007 17.03887807 -9.33615586 6 4.54425475 18.86409186 -3.96304241 6 3.81222635 19.68885571 -1.59765916 6 2.90109416 20.42649549 2.83044044 6 2.66666509 22.55173543 1.25310681 6 1.92003369 25.09200333 2.08860128 6 1.66938958 25.68792949 4.65791624 6 0.96025283 28.09842154 5.40251978 6 0.49460123 29.95141946 3.56764141 6 0.74480951 29.37783109 0.99191731 6 1.45388075 26.96304193 0.26910467 6 -0.23533668 32.43951038 4.32726871 1 9.83484699 10.30888905 -11.04737406 1 8.56960337 11.13672157 -3.32288859 1 2.40127653 12.01642713 -5.66683884 1 0.24858884 13.67256335 -13.26373944 1 4.56652910 20.29836937 -5.42735084 1 2.56899842 20.31963128 4.84571951 1 2.04251824 24.28258764 6.10317877 1 0.77113126 28.55593781 7.39187254 1 0.38129104 30.82087518 -0.41857338 1 1.65250070 26.49559082 -1.71656840 1 8.75088774 17.63252495 -6.51406888 1 9.18336601 16.34551223 -3.42747087 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.543624D+01 0.138175D+02 0.460903D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.543624D+01 0.138175D+02 0.460903D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.650484D+03 0.963918D+02 0.107250D+03 aniso 0.103594D+04 0.153510D+03 0.170803D+03 xx 0.213053D+03 0.315712D+02 0.351277D+02 yx -0.485407D+02 -0.719299D+01 -0.800328D+01 yy 0.646637D+03 0.958217D+02 0.106616D+03 zx 0.175661D+02 0.260303D+01 0.289626D+01 zy 0.402509D+03 0.596457D+02 0.663647D+02 zz 0.109176D+04 0.161783D+03 0.180007D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\03-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1809574832,5.337365130 9,7.760747855\F,-0.0660421474,7.3980471633,1.2353425432\F,2.9421467171 ,10.1395607332,4.857015644\O,2.6665315706,5.910045547,5.0753155797\H,1 .7184338703,5.7310428928,5.0093646099\N,4.8652354909,6.1910385311,1.58 06652098\N,4.8240454101,8.2095918964,2.6025781373\N,4.6733334651,7.214 9634382,3.5051336537\N,1.850564364,7.7179117414,8.7777094833\N,-0.0328 964451,9.1468706355,15.9990221022\C,4.9384869428,7.5437986204,1.468215 2448\C,4.6893577741,6.0234833037,2.8787126247\C,4.3762781393,7.5053586 787,4.8827126407\C,2.8661339403,7.3035824949,5.1677594704\C,2.03376140 57,8.0868408532,4.1055469466\C,1.298553551,7.3798054317,3.1508883921\C ,0.6371265048,8.089835874,2.1577124385\C,0.6414547318,9.4872242574,2.1 228230386\C,1.4028743272,10.1805864366,3.0493749367\C,2.0959027002,9.4 766694301,3.9983045347\C,2.5006248994,7.8343146736,6.4961797885\C,2.16 51045998,7.109387903,7.6227766399\C,1.7725041669,5.4940213204,9.386893 8184\C,1.638496213,6.8415834314,9.7650509979\C,1.2823628361,7.31306720 84,11.1102140569\C,1.2031015778,6.4329679011,12.1986787584\C,0.8639212 186,6.9004684889,13.4594620509\C,0.6003768322,8.2647531006,13.64464077 03\C,0.6794914245,9.1547924187,12.5634188836\C,1.0190039133,8.67680263 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DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 2 hours 37 minutes 43.8 seconds. Elapsed time: 0 days 0 hours 40 minutes 5.7 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 19:57:39 2023.