Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_n-octanol.com Output=isavuconazole_2113413_APFD_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-7404.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= 7406. 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 4-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=n-octanol) ---------------------------------------------------------------------- 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=25,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00929 SCF Done: E(RAPFD) = -1753.58696948 A.U. after 19 cycles NFock= 19 Conv=0.63D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03707 -24.76011 -24.75978 -19.23598 -14.46700 Alpha occ. eigenvalues -- -14.40441 -14.39904 -14.38301 -14.36755 -10.32484 Alpha occ. eigenvalues -- -10.31295 -10.30356 -10.29717 -10.29012 -10.28655 Alpha occ. eigenvalues -- -10.28022 -10.27510 -10.27487 -10.27236 -10.26799 Alpha occ. eigenvalues -- -10.25960 -10.25909 -10.25517 -10.24917 -10.24818 Alpha occ. eigenvalues -- -10.24469 -10.23986 -10.23063 -10.22562 -10.20641 Alpha occ. eigenvalues -- -8.05207 -5.99840 -5.99471 -5.99247 -1.24819 Alpha occ. eigenvalues -- -1.24340 -1.11235 -1.09295 -1.01944 -0.93819 Alpha occ. eigenvalues -- -0.93552 -0.90737 -0.89281 -0.87143 -0.85398 Alpha occ. eigenvalues -- -0.85095 -0.82578 -0.79271 -0.79126 -0.76745 Alpha occ. eigenvalues -- -0.76099 -0.73713 -0.68802 -0.67588 -0.65115 Alpha occ. eigenvalues -- -0.64938 -0.63470 -0.62812 -0.61731 -0.60811 Alpha occ. eigenvalues -- -0.59147 -0.58161 -0.56667 -0.55824 -0.55205 Alpha occ. eigenvalues -- -0.54126 -0.53154 -0.51749 -0.51320 -0.50661 Alpha occ. eigenvalues -- -0.49159 -0.48454 -0.47947 -0.47338 -0.47092 Alpha occ. eigenvalues -- -0.46320 -0.45668 -0.45349 -0.44776 -0.44689 Alpha occ. eigenvalues -- -0.43966 -0.43745 -0.42922 -0.42589 -0.42289 Alpha occ. eigenvalues -- -0.41857 -0.39981 -0.39761 -0.38756 -0.38310 Alpha occ. eigenvalues -- -0.38085 -0.37633 -0.37276 -0.36223 -0.35173 Alpha occ. eigenvalues -- -0.34551 -0.33409 -0.32979 -0.32292 -0.31637 Alpha occ. eigenvalues -- -0.30545 -0.29570 -0.28871 -0.27988 -0.27085 Alpha occ. eigenvalues -- -0.26539 -0.24574 -0.19279 Alpha virt. eigenvalues -- -0.15614 -0.07539 -0.02763 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0.56953 0.57583 0.57798 Alpha virt. eigenvalues -- 0.58607 0.59064 0.59386 0.59726 0.60172 Alpha virt. eigenvalues -- 0.60877 0.61269 0.62129 0.62377 0.62738 Alpha virt. eigenvalues -- 0.63853 0.64258 0.65117 0.65562 0.66248 Alpha virt. eigenvalues -- 0.66447 0.66790 0.66904 0.67433 0.68214 Alpha virt. eigenvalues -- 0.70483 0.70506 0.71237 0.71334 0.72373 Alpha virt. eigenvalues -- 0.72624 0.72816 0.73810 0.75118 0.75887 Alpha virt. eigenvalues -- 0.76619 0.77170 0.77411 0.77796 0.78644 Alpha virt. eigenvalues -- 0.78683 0.79111 0.79955 0.79980 0.80863 Alpha virt. eigenvalues -- 0.82329 0.82397 0.82931 0.83526 0.83900 Alpha virt. eigenvalues -- 0.84123 0.84696 0.85826 0.86186 0.86589 Alpha virt. eigenvalues -- 0.86878 0.87709 0.88262 0.88493 0.89024 Alpha virt. eigenvalues -- 0.89741 0.90061 0.90771 0.91273 0.92677 Alpha virt. eigenvalues -- 0.92789 0.93701 0.94456 0.95177 0.96263 Alpha virt. eigenvalues -- 0.97431 0.98748 0.98968 1.00302 1.01411 Alpha virt. eigenvalues -- 1.01898 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-0.000753 0.000113 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017617 4 O 0.000000 0.000000 0.004591 0.008762 -0.000000 0.002659 5 H 0.000000 0.000000 -0.000166 0.000162 -0.000000 -0.000027 6 N 0.000000 -0.041445 -0.029895 0.000111 0.000000 -0.000000 7 N 0.000000 -0.048073 0.003032 -0.000080 -0.000002 -0.000011 8 N 0.000000 0.005490 -0.041421 0.000042 -0.000000 0.000042 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000938 10 N 0.888442 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404325 0.005579 -0.000046 0.000001 -0.000000 12 C 0.000000 0.006028 0.391127 0.001302 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.002035 -0.000781 0.000001 -0.001303 14 C 0.000000 0.000001 -0.000391 -0.009145 0.000012 -0.024037 15 C -0.000000 -0.000000 0.000126 -0.043018 0.000480 -0.008492 16 C -0.000000 0.000006 0.000061 0.360865 0.005122 -0.000228 17 C 0.000000 0.000011 -0.000000 -0.017498 -0.043592 0.000007 18 C -0.000000 0.000011 0.000000 0.005956 0.367334 -0.000016 19 C 0.000000 0.000003 0.000000 0.000075 -0.031354 0.000190 20 C 0.000000 0.000001 -0.000008 0.003348 0.002772 0.000286 21 C -0.000000 -0.000000 0.000039 0.000572 0.000002 0.350785 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027114 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000432 25 C 0.001079 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005112 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041129 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245646 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041140 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004706 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.663152 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.509431 -0.000107 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.474755 0.000117 0.000000 -0.000001 34 H -0.000000 -0.000000 0.000117 0.528681 -0.000129 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000129 0.542846 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.472745 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 -0.005246 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005417 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000173 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000020 -0.000092 -0.000003 -0.000000 0.000461 43 H 0.000000 0.000005 0.001000 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.026344 -0.000004 -0.000000 -0.000000 0.000092 -0.000019 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 0.002863 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000203 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000186 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004294 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030115 9 N 0.003777 0.000017 0.000001 -0.000004 0.015607 0.000002 10 N 0.000000 -0.000000 0.000540 0.000516 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000069 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003972 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376370 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030501 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005988 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000069 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 0.000075 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001131 21 C -0.000076 0.000000 0.000000 -0.000000 -0.000035 -0.000802 22 C 0.002422 -0.000002 -0.000000 0.000000 -0.000315 0.000164 23 C 0.361341 0.004402 0.000004 0.000001 0.000577 0.000000 24 C -0.007160 -0.009967 -0.000163 -0.000157 -0.011204 0.000000 25 C -0.004544 -0.035268 0.002564 0.002742 -0.039208 0.000000 26 C 0.002371 0.373737 -0.027024 0.000467 0.004323 0.000000 27 C 0.000067 -0.029588 0.379790 0.003836 0.000435 -0.000000 28 C 0.000001 0.003271 -0.038561 -0.039448 0.003361 0.000000 29 C 0.000001 0.000500 0.003754 0.380441 -0.032087 0.000000 30 C -0.000168 0.004267 0.000530 -0.027298 0.377685 -0.000000 31 C 0.000000 -0.000194 -0.005246 -0.005417 -0.000173 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000092 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 0.000461 37 H 0.441111 0.002273 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002273 0.526513 -0.004047 0.000014 -0.000128 0.000000 39 H -0.000002 -0.004047 0.509979 -0.000128 0.000014 0.000000 40 H 0.000000 0.000014 -0.000128 0.511155 -0.003947 0.000000 41 H -0.000008 -0.000128 0.000014 -0.003947 0.510808 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487876 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016642 43 1 S 0.000941 2 F -0.000000 3 F 0.000128 4 O -0.001475 5 H -0.000272 6 N 0.000075 7 N 0.002664 8 N -0.035385 9 N -0.000018 10 N 0.000000 11 C -0.000251 12 C -0.000681 13 C 0.385839 14 C -0.039350 15 C 0.005881 16 C 0.000038 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000016 21 C -0.002149 22 C 0.001027 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 0.001000 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 -0.016642 43 H 0.501200 Mulliken charges: 1 1 S 0.406073 2 F -0.297862 3 F -0.306666 4 O -0.564685 5 H 0.356082 6 N -0.514251 7 N -0.282679 8 N -0.297508 9 N -0.501152 10 N -0.528470 11 C 0.187584 12 C 0.282934 13 C -0.074794 14 C 0.146918 15 C -0.022884 16 C -0.224548 17 C 0.345322 18 C -0.224548 19 C -0.173312 20 C 0.321732 21 C -0.081421 22 C 0.051208 23 C -0.359190 24 C 0.288470 25 C 0.054091 26 C -0.152504 27 C -0.115428 28 C 0.047046 29 C -0.110313 30 C -0.135258 31 C 0.285163 32 H 0.164469 33 H 0.189591 34 H 0.161571 35 H 0.156400 36 H 0.210737 37 H 0.224938 38 H 0.164205 39 H 0.177997 40 H 0.177225 41 H 0.174126 42 H 0.196230 43 H 0.197361 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.406073 2 F -0.297862 3 F -0.306666 4 O -0.208603 6 N -0.514251 7 N -0.282679 8 N -0.297508 9 N -0.501152 10 N -0.528470 11 C 0.352053 12 C 0.472525 13 C 0.318796 14 C 0.146918 15 C -0.022884 16 C -0.062976 17 C 0.345322 18 C -0.068148 19 C -0.173312 20 C 0.321732 21 C 0.129315 22 C 0.051208 23 C -0.134251 24 C 0.288470 25 C 0.054091 26 C 0.011701 27 C 0.062569 28 C 0.047046 29 C 0.066912 30 C 0.038868 31 C 0.285163 Electronic spatial extent (au): = 101929.1615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3671 Y= -8.7947 Z= 5.2659 Tot= 10.2572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.6122 YY= -305.6538 ZZ= -194.6820 XY= -10.1200 XZ= 37.4481 YZ= -42.5188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.3705 YY= -78.6711 ZZ= 32.3007 XY= -10.1200 XZ= 37.4481 YZ= -42.5188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1134.3545 YYY= -5513.4553 ZZZ= -5280.7778 XYY= -553.8278 XXY= -1393.6708 XXZ= -1152.2692 XZZ= 60.1487 YZZ= -2397.8809 YYZ= -2070.0832 XYZ= 180.9854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7365.8323 YYYY= -79225.0645 ZZZZ= -111744.0601 XXXY= -8330.4824 XXXZ= -5430.5468 YYYX= -10524.0347 YYYZ= -38013.7601 ZZZX= -855.1329 ZZZY= -52682.1820 XXYY= -12379.6504 XXZZ= -12487.2261 YYZZ= -36380.9860 XXYZ= -9033.3236 YYXZ= -1143.9708 ZZXY= -129.3039 N-N= 2.817737371237D+03 E-N=-9.740675876842D+03 KE= 1.741046504040D+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 -0.001370599 0.001508112 0.004294577 2 9 -0.001580702 -0.002704795 -0.002963847 3 9 0.002577976 0.002754546 0.002420410 4 8 -0.002745932 0.001981775 -0.000083914 5 1 0.002797914 -0.000862777 -0.000216936 6 7 0.000139243 0.001410886 -0.002095630 7 7 0.000384417 -0.001859465 -0.000566468 8 7 -0.000945043 -0.001659602 -0.001752671 9 7 -0.000394080 0.000413838 0.002317828 10 7 -0.000260533 0.000387956 0.000909684 11 6 0.000403194 0.001779556 -0.003007088 12 6 -0.000462168 -0.000023788 0.005425003 13 6 0.001264690 0.000501476 0.003470396 14 6 -0.001845398 -0.004556902 -0.001346239 15 6 0.002284624 0.000688621 0.002552867 16 6 0.000690261 -0.001331713 -0.001487564 17 6 0.000784279 0.003432313 0.003200631 18 6 -0.001247753 -0.005720737 -0.000042338 19 6 0.002868731 0.012708875 0.002268321 20 6 -0.006081950 -0.008304823 -0.006164218 21 6 0.000195553 0.000290874 0.001624914 22 6 0.000440583 -0.003047105 -0.001761552 23 6 0.001665652 -0.003241539 -0.005447052 24 6 0.000010658 0.005034416 -0.000751353 25 6 -0.000340623 0.000322224 0.000677904 26 6 0.000550908 -0.001812570 -0.000348069 27 6 -0.000155561 -0.000731228 0.001538816 28 6 0.000354063 -0.000641094 -0.001092022 29 6 -0.000379795 0.002162368 0.000106427 30 6 0.000018239 0.000394727 -0.000226866 31 6 0.000414790 -0.000505857 -0.001524974 32 1 0.000080769 0.000062253 -0.000046794 33 1 0.000057738 0.000606993 0.000290619 34 1 -0.000420610 0.000153192 0.001007364 35 1 0.000201932 0.000010718 -0.000504458 36 1 0.000260989 0.000011712 0.000170635 37 1 0.000352811 -0.000102154 -0.000375398 38 1 -0.000382094 0.000619086 0.000426805 39 1 0.000171283 -0.000168450 -0.000732218 40 1 0.000155875 -0.000321705 -0.000523180 41 1 -0.000329477 0.000246608 0.000703470 42 1 0.000172841 -0.000637133 0.000295957 43 1 -0.000357693 0.000750312 -0.000641777 ------------------------------------------------------------------- Cartesian Forces: Max 0.012708875 RMS 0.002307571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007480882 RMS 0.001224430 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=-1.28044087D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03598764 RMS(Int)= 0.00037694 Iteration 2 RMS(Cart)= 0.00065989 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00159 0.00000 -0.00581 -0.00581 3.36510 R2 3.21406 -0.00492 0.00000 -0.01385 -0.01385 3.20020 R3 2.53496 0.00423 0.00000 0.00741 0.00741 2.54237 R4 2.56825 0.00443 0.00000 0.00832 0.00832 2.57656 R5 1.83310 -0.00263 0.00000 -0.00492 -0.00492 1.82819 R6 2.67499 -0.00109 0.00000 -0.00252 -0.00252 2.67247 R7 2.56909 0.00022 0.00000 0.00082 0.00082 2.56991 R8 2.48738 0.00403 0.00000 0.00653 0.00653 2.49392 R9 2.55502 0.00120 0.00000 0.00183 0.00183 2.55685 R10 2.49319 0.00030 0.00000 0.00056 0.00057 2.49376 R11 2.55086 -0.00274 0.00000 -0.00525 -0.00525 2.54561 R12 2.71375 0.00157 0.00000 0.00390 0.00390 2.71766 R13 2.52650 0.00124 0.00000 0.00221 0.00222 2.52872 R14 2.54229 -0.00252 0.00000 -0.00442 -0.00441 2.53788 R15 2.19679 0.00102 0.00000 0.00081 0.00081 2.19760 R16 2.04373 0.00008 0.00000 0.00021 0.00021 2.04394 R17 2.04161 -0.00040 0.00000 -0.00110 -0.00110 2.04051 R18 2.92295 0.00053 0.00000 0.00188 0.00188 2.92483 R19 2.05745 -0.00050 0.00000 -0.00142 -0.00142 2.05603 R20 2.06763 -0.00103 0.00000 -0.00298 -0.00298 2.06465 R21 2.96296 0.00062 0.00000 0.00234 0.00234 2.96530 R22 2.78235 0.00005 0.00000 0.00013 0.00013 2.78249 R23 2.64066 -0.00065 0.00000 -0.00171 -0.00173 2.63893 R24 2.63766 0.00098 0.00000 0.00217 0.00216 2.63982 R25 2.62573 -0.00023 0.00000 -0.00082 -0.00083 2.62490 R26 2.04822 -0.00019 0.00000 -0.00052 -0.00052 2.04770 R27 2.64916 0.00049 0.00000 0.00102 0.00102 2.65018 R28 2.58935 0.00497 0.00000 0.01000 0.01002 2.59937 R29 2.05855 0.00020 0.00000 0.00058 0.00058 2.05913 R30 2.57499 0.00200 0.00000 0.00411 0.00413 2.57911 R31 2.62193 -0.00187 0.00000 -0.00391 -0.00391 2.61802 R32 2.04948 0.00003 0.00000 0.00009 0.00009 2.04957 R33 2.63392 0.00360 0.00000 0.00768 0.00767 2.64159 R34 2.04512 -0.00019 0.00000 -0.00052 -0.00052 2.04460 R35 2.77743 -0.00005 0.00000 -0.00013 -0.00013 2.77731 R36 2.64868 0.00053 0.00000 0.00116 0.00115 2.64983 R37 2.64984 0.00085 0.00000 0.00185 0.00185 2.65169 R38 2.62020 -0.00041 0.00000 -0.00083 -0.00083 2.61937 R39 2.05276 -0.00073 0.00000 -0.00206 -0.00206 2.05071 R40 2.64887 0.00063 0.00000 0.00141 0.00141 2.65028 R41 2.05172 -0.00048 0.00000 -0.00136 -0.00136 2.05037 R42 2.64928 0.00055 0.00000 0.00122 0.00122 2.65050 R43 2.70261 -0.00064 0.00000 -0.00155 -0.00155 2.70106 R44 2.61973 -0.00079 0.00000 -0.00166 -0.00166 2.61806 R45 2.05192 -0.00041 0.00000 -0.00115 -0.00115 2.05076 R46 2.05077 -0.00042 0.00000 -0.00119 -0.00119 2.04958 A1 1.54915 -0.00013 0.00000 -0.00106 -0.00108 1.54806 A2 1.88409 0.00237 0.00000 0.01469 0.01469 1.89878 A3 1.78496 0.00099 0.00000 0.00580 0.00580 1.79076 A4 1.78164 0.00202 0.00000 0.00731 0.00732 1.78896 A5 1.91481 -0.00019 0.00000 -0.00130 -0.00131 1.91350 A6 2.10043 0.00179 0.00000 0.00828 0.00826 2.10869 A7 2.25533 -0.00157 0.00000 -0.00523 -0.00526 2.25007 A8 1.95954 -0.00145 0.00000 -0.00533 -0.00533 1.95421 A9 2.01589 -0.00229 0.00000 -0.00930 -0.00930 2.00659 A10 2.14781 0.00118 0.00000 0.00485 0.00485 2.15265 A11 2.11945 0.00112 0.00000 0.00445 0.00445 2.12390 A12 1.92729 -0.00053 0.00000 -0.00248 -0.00248 1.92482 A13 2.21561 0.00082 0.00000 0.00468 0.00467 2.22029 A14 2.14028 -0.00029 0.00000 -0.00220 -0.00220 2.13808 A15 1.93647 -0.00084 0.00000 -0.00344 -0.00345 1.93302 A16 1.87769 0.00046 0.00000 0.00572 0.00571 1.88340 A17 1.91977 0.00005 0.00000 -0.00343 -0.00344 1.91632 A18 1.92486 0.00052 0.00000 0.00577 0.00577 1.93063 A19 1.88751 0.00014 0.00000 -0.00203 -0.00205 1.88546 A20 1.91780 -0.00032 0.00000 -0.00262 -0.00261 1.91518 A21 1.82760 -0.00024 0.00000 -0.00156 -0.00156 1.82604 A22 1.94367 -0.00007 0.00000 0.00442 0.00441 1.94807 A23 1.95536 0.00092 0.00000 0.00677 0.00675 1.96211 A24 1.89981 0.00090 0.00000 0.00356 0.00354 1.90336 A25 1.96952 -0.00138 0.00000 -0.01210 -0.01209 1.95743 A26 1.86863 -0.00013 0.00000 -0.00101 -0.00103 1.86760 A27 2.08438 -0.00127 0.00000 -0.00438 -0.00439 2.07999 A28 2.11116 0.00219 0.00000 0.00939 0.00938 2.12054 A29 2.08127 -0.00091 0.00000 -0.00414 -0.00415 2.07711 A30 2.08471 -0.00069 0.00000 -0.00462 -0.00469 2.08002 A31 2.12830 -0.00022 0.00000 -0.00058 -0.00063 2.12767 A32 2.06648 0.00095 0.00000 0.00673 0.00669 2.07317 A33 2.07372 -0.00130 0.00000 -0.00428 -0.00433 2.06938 A34 2.09189 0.00021 0.00000 0.00169 0.00164 2.09353 A35 2.11569 0.00112 0.00000 0.00364 0.00360 2.11929 A36 2.04076 0.00271 0.00000 0.01262 0.01261 2.05337 A37 2.08181 -0.00145 0.00000 -0.00641 -0.00648 2.07533 A38 2.15814 -0.00122 0.00000 -0.00498 -0.00505 2.15308 A39 2.15778 -0.00748 0.00000 -0.02859 -0.02851 2.12927 A40 2.07637 -0.00176 0.00000 -0.00711 -0.00713 2.06924 A41 2.12443 -0.00349 0.00000 -0.01401 -0.01403 2.11040 A42 2.08049 0.00526 0.00000 0.02143 0.02146 2.10195 A43 2.22544 0.00010 0.00000 0.00050 0.00047 2.22592 A44 2.04942 0.00004 0.00000 0.00037 0.00035 2.04977 A45 2.00827 -0.00014 0.00000 -0.00075 -0.00077 2.00750 A46 1.96521 0.00123 0.00000 0.00484 0.00482 1.97003 A47 2.19297 0.00019 0.00000 0.00062 0.00061 2.19358 A48 2.12388 -0.00143 0.00000 -0.00587 -0.00588 2.11800 A49 1.94637 0.00072 0.00000 0.00296 0.00293 1.94930 A50 2.10467 -0.00080 0.00000 -0.00424 -0.00423 2.10044 A51 2.23192 0.00008 0.00000 0.00121 0.00122 2.23314 A52 2.00440 -0.00037 0.00000 -0.00133 -0.00135 2.00304 A53 2.08899 0.00086 0.00000 0.00340 0.00340 2.09239 A54 2.18965 -0.00049 0.00000 -0.00197 -0.00197 2.18769 A55 2.12515 -0.00111 0.00000 -0.00448 -0.00448 2.12067 A56 2.08013 0.00023 0.00000 0.00082 0.00082 2.08095 A57 2.07791 0.00088 0.00000 0.00366 0.00366 2.08157 A58 2.10721 -0.00058 0.00000 -0.00238 -0.00238 2.10483 A59 2.10200 0.00070 0.00000 0.00374 0.00374 2.10574 A60 2.07387 -0.00012 0.00000 -0.00133 -0.00133 2.07253 A61 2.09062 -0.00062 0.00000 -0.00248 -0.00248 2.08813 A62 2.10444 -0.00031 0.00000 -0.00259 -0.00259 2.10186 A63 2.08811 0.00093 0.00000 0.00507 0.00507 2.09319 A64 2.09292 0.00140 0.00000 0.00582 0.00582 2.09874 A65 2.09321 -0.00051 0.00000 -0.00214 -0.00215 2.09106 A66 2.09706 -0.00089 0.00000 -0.00367 -0.00367 2.09338 A67 2.09212 -0.00099 0.00000 -0.00429 -0.00429 2.08783 A68 2.08753 0.00099 0.00000 0.00522 0.00522 2.09274 A69 2.10354 -0.00000 0.00000 -0.00093 -0.00093 2.10260 A70 2.10556 -0.00010 0.00000 -0.00031 -0.00031 2.10525 A71 2.07322 0.00075 0.00000 0.00451 0.00451 2.07773 A72 2.10441 -0.00065 0.00000 -0.00420 -0.00420 2.10021 A73 3.13997 0.00008 0.00000 0.00424 0.00424 3.14421 A74 3.14094 0.00002 0.00000 0.00087 0.00087 3.14181 D1 -0.00450 -0.00013 0.00000 -0.00903 -0.00903 -0.01353 D2 3.08642 -0.00034 0.00000 -0.01837 -0.01840 3.06802 D3 -0.00418 0.00018 0.00000 0.01161 0.01159 0.00742 D4 3.11641 0.00017 0.00000 0.00829 0.00827 3.12469 D5 -2.89686 -0.00063 0.00000 0.00079 0.00078 -2.89608 D6 -0.84645 0.00026 0.00000 0.00631 0.00629 -0.84016 D7 1.24592 0.00068 0.00000 0.01270 0.01272 1.25864 D8 0.00481 -0.00010 0.00000 -0.00257 -0.00256 0.00225 D9 3.13773 -0.00008 0.00000 -0.00330 -0.00330 3.13443 D10 -0.01436 0.00007 0.00000 0.00270 0.00270 -0.01166 D11 3.12724 0.00017 0.00000 0.00534 0.00534 3.13258 D12 -0.01512 -0.00004 0.00000 0.00045 0.00046 -0.01466 D13 -3.00181 -0.00003 0.00000 -0.00955 -0.00960 -3.01141 D14 0.00641 0.00007 0.00000 0.00131 0.00130 0.00771 D15 -3.12667 0.00005 0.00000 0.00203 0.00203 -3.12464 D16 0.01961 -0.00005 0.00000 -0.00222 -0.00222 0.01739 D17 -3.12199 -0.00015 0.00000 -0.00473 -0.00471 -3.12670 D18 2.98848 0.00034 0.00000 0.01054 0.01050 2.99898 D19 -0.15312 0.00024 0.00000 0.00804 0.00801 -0.14511 D20 1.70919 0.00053 0.00000 0.02416 0.02416 1.73335 D21 -0.39772 0.00011 0.00000 0.01551 0.01551 -0.38220 D22 -2.48628 0.00020 0.00000 0.01722 0.01723 -2.46905 D23 -1.24381 0.00031 0.00000 0.01120 0.01119 -1.23261 D24 2.93247 -0.00011 0.00000 0.00256 0.00255 2.93502 D25 0.84391 -0.00002 0.00000 0.00426 0.00426 0.84818 D26 0.01224 0.00004 0.00000 0.00373 0.00371 0.01595 D27 -3.08096 0.00019 0.00000 0.01245 0.01243 -3.06853 D28 -0.01589 0.00013 0.00000 0.00551 0.00549 -0.01040 D29 -3.14001 0.00004 0.00000 -0.00061 -0.00064 -3.14065 D30 1.21008 -0.00025 0.00000 -0.01044 -0.01045 1.19963 D31 -0.87011 -0.00048 0.00000 -0.01650 -0.01650 -0.88661 D32 -2.94192 -0.00007 0.00000 -0.01011 -0.01010 -2.95202 D33 -2.99434 0.00011 0.00000 -0.00179 -0.00180 -2.99614 D34 1.20866 -0.00012 0.00000 -0.00785 -0.00785 1.20081 D35 -0.86315 0.00030 0.00000 -0.00146 -0.00145 -0.86460 D36 -0.89683 0.00011 0.00000 -0.00282 -0.00284 -0.89966 D37 -2.97701 -0.00012 0.00000 -0.00888 -0.00888 -2.98590 D38 1.23436 0.00030 0.00000 -0.00249 -0.00249 1.23187 D39 -0.10604 0.00048 0.00000 0.05324 0.05324 -0.05280 D40 -3.12554 0.00040 0.00000 0.04530 0.04528 -3.08026 D41 1.90012 0.00068 0.00000 0.05591 0.05593 1.95605 D42 -1.11938 0.00060 0.00000 0.04797 0.04797 -1.07141 D43 -2.24901 -0.00053 0.00000 0.04280 0.04281 -2.20620 D44 1.01468 -0.00062 0.00000 0.03485 0.03484 1.04952 D45 0.13601 -0.00020 0.00000 0.00425 0.00424 0.14024 D46 -2.99437 -0.00041 0.00000 -0.00827 -0.00829 -3.00266 D47 -1.92161 0.00041 0.00000 0.00981 0.00984 -1.91177 D48 1.23120 0.00020 0.00000 -0.00271 -0.00269 1.22851 D49 2.27169 0.00021 0.00000 0.01326 0.01326 2.28495 D50 -0.85868 -0.00000 0.00000 0.00074 0.00073 -0.85795 D51 -3.04901 -0.00028 0.00000 -0.01159 -0.01156 -3.06057 D52 -0.00113 0.00020 0.00000 0.00809 0.00809 0.00697 D53 -0.02740 0.00002 0.00000 -0.00282 -0.00284 -0.03024 D54 3.02048 0.00050 0.00000 0.01685 0.01681 3.03729 D55 0.02682 0.00001 0.00000 0.00249 0.00248 0.02930 D56 3.10343 0.00014 0.00000 0.00733 0.00733 3.11076 D57 -2.99289 -0.00005 0.00000 -0.00542 -0.00545 -2.99834 D58 0.08372 0.00008 0.00000 -0.00058 -0.00060 0.08311 D59 -3.14112 -0.00029 0.00000 -0.01298 -0.01293 3.12914 D60 -0.06561 0.00018 0.00000 0.00554 0.00556 -0.06005 D61 0.09087 -0.00070 0.00000 -0.03159 -0.03159 0.05928 D62 -3.11681 -0.00022 0.00000 -0.01307 -0.01311 -3.12992 D63 -3.10942 0.00043 0.00000 0.01608 0.01611 -3.09330 D64 0.10506 -0.00004 0.00000 -0.00179 -0.00177 0.10329 D65 0.09894 0.00001 0.00000 -0.00241 -0.00240 0.09654 D66 -2.96977 -0.00047 0.00000 -0.02028 -0.02029 -2.99006 D67 -0.04129 -0.00005 0.00000 -0.00182 -0.00182 -0.04310 D68 3.02393 0.00044 0.00000 0.01690 0.01691 3.04084 D69 3.02533 0.00026 0.00000 0.00869 0.00866 3.03399 D70 -0.04942 0.00005 0.00000 0.00339 0.00339 -0.04603 D71 0.07487 0.00004 0.00000 0.00147 0.00146 0.07633 D72 -3.12170 -0.00012 0.00000 -0.00835 -0.00834 -3.13005 D73 -3.07771 0.00025 0.00000 0.01374 0.01373 -3.06397 D74 0.00890 0.00009 0.00000 0.00392 0.00393 0.01283 D75 0.01232 -0.00020 0.00000 -0.01245 -0.01245 -0.00014 D76 3.13528 -0.00009 0.00000 -0.00586 -0.00588 3.12940 D77 -3.10637 -0.00017 0.00000 -0.00874 -0.00874 -3.11511 D78 0.01659 -0.00006 0.00000 -0.00215 -0.00217 0.01443 D79 -2.97560 0.00005 0.00000 0.00339 0.00339 -2.97221 D80 0.16421 0.00006 0.00000 0.00372 0.00372 0.16793 D81 0.18545 -0.00005 0.00000 -0.00345 -0.00345 0.18201 D82 -2.95792 -0.00005 0.00000 -0.00312 -0.00312 -2.96104 D83 -3.13531 -0.00003 0.00000 -0.00153 -0.00153 -3.13684 D84 0.02230 -0.00008 0.00000 -0.00375 -0.00375 0.01854 D85 0.00806 -0.00004 0.00000 -0.00186 -0.00186 0.00621 D86 -3.11752 -0.00009 0.00000 -0.00408 -0.00408 -3.12159 D87 3.13561 0.00004 0.00000 0.00174 0.00174 3.13735 D88 -0.00536 0.00007 0.00000 0.00317 0.00317 -0.00219 D89 -0.00771 0.00004 0.00000 0.00205 0.00205 -0.00566 D90 3.13450 0.00008 0.00000 0.00348 0.00348 3.13799 D91 -0.00262 0.00001 0.00000 0.00036 0.00036 -0.00227 D92 -3.13872 -0.00001 0.00000 -0.00057 -0.00057 -3.13929 D93 3.12321 0.00006 0.00000 0.00259 0.00258 3.12580 D94 -0.01289 0.00004 0.00000 0.00166 0.00166 -0.01123 D95 -0.00327 0.00002 0.00000 0.00098 0.00097 -0.00230 D96 3.14127 -0.00001 0.00000 -0.00028 -0.00028 3.14099 D97 3.13288 0.00004 0.00000 0.00187 0.00187 3.13475 D98 -0.00577 0.00001 0.00000 0.00061 0.00062 -0.00515 D99 0.00361 -0.00002 0.00000 -0.00078 -0.00078 0.00284 D100 -3.13910 -0.00004 0.00000 -0.00182 -0.00182 -3.14093 D101 -3.14093 0.00001 0.00000 0.00048 0.00048 -3.14045 D102 -0.00047 -0.00001 0.00000 -0.00056 -0.00056 -0.00103 D103 0.00193 -0.00002 0.00000 -0.00075 -0.00075 0.00118 D104 -3.14029 -0.00005 0.00000 -0.00220 -0.00220 3.14069 D105 -3.13853 0.00001 0.00000 0.00030 0.00030 -3.13823 D106 0.00244 -0.00003 0.00000 -0.00116 -0.00115 0.00128 Item Value Threshold Converged? Maximum Force 0.007481 0.000002 NO RMS Force 0.001224 0.000001 NO Maximum Displacement 0.194680 0.000006 NO RMS Displacement 0.036213 0.000004 NO Predicted change in Energy=-6.561103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193210 5.323014 7.764972 2 9 0 -0.118624 7.410729 1.314403 3 9 0 3.064515 10.144155 4.796453 4 8 0 2.690407 5.908273 5.069631 5 1 0 1.738026 5.742563 5.031643 6 7 0 4.808895 6.199241 1.544836 7 7 0 4.807854 8.206635 2.582325 8 7 0 4.685156 7.205492 3.484177 9 7 0 1.868887 7.706394 8.779099 10 7 0 -0.098323 9.164037 15.971925 11 6 0 4.883979 7.552935 1.438501 12 6 0 4.675044 6.019541 2.845398 13 6 0 4.411062 7.489143 4.867149 14 6 0 2.906414 7.301705 5.177705 15 6 0 2.062342 8.100985 4.123673 16 6 0 1.285094 7.398762 3.200162 17 6 0 0.614958 8.100776 2.206425 18 6 0 0.644796 9.501894 2.154005 19 6 0 1.455601 10.157121 3.051415 20 6 0 2.173512 9.487974 3.999860 21 6 0 2.544199 7.824824 6.505559 22 6 0 2.189518 7.098687 7.630837 23 6 0 1.776486 5.484144 9.398445 24 6 0 1.644611 6.825816 9.767988 25 6 0 1.277767 7.306648 11.107469 26 6 0 1.231828 6.440990 12.209640 27 6 0 0.877924 6.913598 13.463712 28 6 0 0.565832 8.270641 13.630867 29 6 0 0.613777 9.146673 12.536556 30 6 0 0.968155 8.663391 11.287459 31 6 0 0.199707 8.761687 14.922316 32 1 0 5.005986 8.069297 0.495975 33 1 0 4.571953 5.080082 3.367641 34 1 0 1.242231 6.316035 3.193503 35 1 0 -0.006808 10.016593 1.448440 36 1 0 2.551282 8.901311 6.637675 37 1 0 1.623388 4.606683 10.012654 38 1 0 1.484879 5.391462 12.099703 39 1 0 0.845342 6.241750 14.315064 40 1 0 0.371786 10.195814 12.672349 41 1 0 1.008105 9.330438 10.433182 42 1 0 4.718536 8.513696 5.065895 43 1 0 4.975711 6.804375 5.504305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.163307 0.000000 3 F 5.728409 5.452400 0.000000 4 O 2.802605 4.924405 4.261136 0.000000 5 H 2.802553 4.477477 4.603140 0.967436 0.000000 6 N 6.804386 5.079493 5.401687 4.122722 4.668684 7 N 6.481626 5.148911 3.419880 3.994089 4.636233 8 N 5.298936 5.275068 3.603372 2.859277 3.635984 9 N 2.610390 7.730415 4.820132 4.203366 4.232869 10 N 9.346586 14.762028 11.655700 11.714821 11.608981 11 C 7.227518 5.006162 4.615269 4.549920 5.107360 12 C 5.553995 5.220978 4.838684 2.983015 3.671847 13 C 4.243626 5.757275 2.977797 2.345379 3.197299 14 C 3.334340 4.907937 2.872259 1.414210 1.953813 15 C 4.581845 3.622853 2.373084 2.469269 2.547890 16 C 5.096164 2.350884 3.640283 2.773333 2.510470 17 C 6.411262 1.345366 4.109011 4.160830 3.847636 18 C 7.165442 2.379226 3.640064 5.059596 4.858860 19 C 6.791927 3.610826 2.373590 4.863193 4.846585 20 C 5.614565 4.096403 1.363459 3.771717 3.909261 21 C 2.822829 5.848948 2.927638 2.399256 2.675472 22 C 1.780735 6.732179 4.251379 2.868406 2.966265 23 C 1.693475 8.523785 6.674807 4.444521 4.374611 24 C 2.563484 8.655300 6.143587 4.900014 4.859540 25 C 3.993135 9.892669 7.146526 6.356610 6.290776 26 C 4.682862 11.021357 8.486902 7.306912 7.229639 27 C 6.060988 12.200244 9.504686 8.646176 8.556336 28 C 6.763549 12.365404 9.370184 9.131778 9.039463 29 C 6.315298 11.379220 8.179871 8.399678 8.317188 30 C 5.006675 10.110000 6.980010 7.015569 6.946882 31 C 8.186947 13.678513 10.613738 10.555613 10.454997 32 H 8.263903 5.231172 5.154460 5.563297 6.055207 33 H 5.005392 5.625763 5.473455 2.668874 3.352450 34 H 4.773759 2.565405 4.532623 2.404857 1.988326 35 H 8.171189 2.611704 4.545160 6.104612 5.843896 36 H 3.768716 6.139011 2.279949 3.381773 3.635713 37 H 2.426912 9.303594 7.742687 5.221699 5.110170 38 H 4.392757 11.089245 8.855552 7.151384 7.081302 39 H 6.750150 13.088657 10.524136 9.433636 9.339592 40 H 7.151511 11.704706 8.323652 9.031076 8.948656 41 H 4.958151 9.386530 6.055053 6.580959 6.525508 42 H 4.882902 6.219996 2.338116 3.301750 4.069863 43 H 3.879092 6.623835 3.912525 2.492901 3.439979 6 7 8 9 10 6 N 0.000000 7 N 2.259649 0.000000 8 N 2.188354 1.353027 0.000000 9 N 7.952969 6.876612 6.018179 0.000000 10 N 15.524552 14.292257 13.515230 7.598117 0.000000 11 C 1.359938 1.319640 2.084475 7.937172 15.447958 12 C 1.319723 2.206860 1.347079 6.777079 14.317074 13 C 3.586067 2.427481 1.438123 4.670461 12.101896 14 C 4.246481 3.342211 2.457889 3.769652 11.358341 15 C 4.220259 3.150358 2.844295 4.676122 12.090477 16 C 4.073835 3.666636 3.417372 5.617828 12.967188 17 C 4.652166 4.211044 4.358979 6.702829 13.824916 18 C 5.349610 4.380891 4.833976 6.972381 13.842012 19 C 5.401775 3.906666 4.396524 6.243656 13.051455 20 C 4.877310 3.254381 3.432784 5.109594 12.190017 21 C 5.690354 4.545512 3.754466 2.374671 9.919099 22 C 6.686520 5.794024 4.840910 1.338140 8.892336 23 C 8.449026 7.941074 6.811899 2.308792 7.763193 24 C 8.833206 7.971608 6.991091 1.342988 6.855212 25 C 10.253739 9.270900 8.350755 2.435267 5.385764 26 C 11.251306 10.420685 9.415075 3.711563 4.831054 27 C 12.570698 11.641344 10.685099 4.853466 3.508371 28 C 12.975609 11.835082 11.002668 5.055292 2.592260 29 C 12.128655 10.842541 10.113846 4.215233 3.508440 30 C 10.758346 9.525297 8.765431 2.831789 4.830347 31 C 14.379420 13.184025 12.384346 6.452823 1.162922 32 H 2.153153 2.100232 3.127051 8.864719 16.332712 33 H 2.152040 3.232292 2.131611 6.594540 14.048422 34 H 3.931010 4.081860 3.567822 5.790050 13.160406 35 H 6.145931 5.267126 5.836183 7.911625 14.548775 36 H 6.191527 4.692607 4.168185 2.545425 9.706578 37 H 9.186274 8.849310 7.664806 3.345166 7.697187 38 H 11.095350 10.466511 9.368018 4.066052 5.633202 39 H 13.371248 12.538718 11.531742 5.817193 3.489335 40 H 12.628621 11.200184 10.581573 4.857563 3.488950 41 H 10.161353 8.794145 8.144002 2.472742 5.650624 42 H 4.214584 2.504074 2.052887 4.749750 11.940125 43 H 4.008916 3.245378 2.079960 4.603289 11.869495 11 12 13 14 15 11 C 0.000000 12 C 2.091485 0.000000 13 C 3.461697 2.513343 0.000000 14 C 4.237396 3.195568 1.547755 0.000000 15 C 3.933464 3.576676 2.538423 1.569168 0.000000 16 C 4.009886 3.676938 3.543824 2.559057 1.396461 17 C 4.371999 4.606965 4.675891 3.836377 2.402241 18 C 4.720282 5.371007 5.059356 4.370184 2.802066 19 C 4.597504 5.246602 4.376042 3.844394 2.396991 20 C 4.201376 4.429501 3.123163 2.589254 1.396935 21 C 5.587805 4.603946 2.506441 1.472429 2.445778 22 C 6.768418 5.499348 3.567308 2.563789 3.649791 23 C 8.791878 7.185452 5.611921 4.732326 5.895150 24 C 8.966747 7.599728 5.666699 4.784278 5.801624 25 C 10.322517 9.025517 6.985159 6.149359 7.072477 26 C 11.427688 9.986109 8.069593 7.279641 8.296276 27 C 12.691057 11.312208 9.312101 8.539515 9.489418 28 C 12.954354 11.759227 9.602046 8.824575 9.625750 29 C 11.997560 10.963183 8.717029 7.925452 8.600489 30 C 10.656864 9.591630 7.379217 6.552872 7.268657 31 C 14.325388 13.168142 10.975485 10.218378 10.978006 32 H 1.081606 3.135413 4.449458 5.188063 4.671856 33 H 3.151816 1.079791 2.842180 3.314507 3.999448 34 H 4.227562 3.463133 3.770777 2.770940 2.173441 35 H 5.476267 6.312500 6.131325 5.455722 3.886876 36 H 5.855852 5.215010 2.930488 2.194623 2.683242 37 H 9.634726 7.916965 6.523490 5.682080 6.861700 38 H 11.396801 9.808863 8.079149 7.320099 8.443461 39 H 13.558601 12.094182 10.175139 9.426709 10.430834 40 H 12.391288 11.512091 9.195812 8.424363 8.962485 41 H 9.954205 9.054443 6.778732 5.944693 6.514052 42 H 3.756117 3.339657 1.088002 2.182936 2.848417 43 H 4.135156 2.788575 1.092567 2.153136 3.474918 16 17 18 19 20 16 C 0.000000 17 C 1.389036 0.000000 18 C 2.434665 1.402416 0.000000 19 C 2.767623 2.376814 1.375526 0.000000 20 C 2.406991 2.751331 2.396737 1.364808 0.000000 21 C 3.562656 4.720240 5.035505 4.307640 3.030182 22 C 4.531987 5.736521 6.177156 5.555516 4.346601 23 C 6.505839 7.740869 8.360918 7.888249 6.732979 24 C 6.602564 7.737115 8.132266 7.499711 6.374803 25 C 7.907847 8.960945 9.240361 8.547329 7.488568 26 C 9.060400 10.158727 10.527561 9.885990 8.807461 27 C 10.283075 11.322767 11.604443 10.921084 9.892950 28 C 10.491764 11.425810 11.542988 10.783103 9.839859 29 C 9.522295 10.382943 10.388672 9.575885 8.684724 30 C 8.191709 9.105298 9.177561 8.384584 7.432491 31 C 11.850929 12.739824 12.797491 12.018436 11.123104 32 H 4.648363 4.712511 4.880715 4.847114 4.723639 33 H 4.025887 5.111832 6.037210 5.965565 5.057839 34 H 1.083596 2.133798 3.403996 3.849631 3.402748 35 H 3.404494 2.152090 1.089644 2.174377 3.397496 36 H 3.959467 4.901651 4.909041 3.954597 2.728544 37 H 7.370223 8.611784 9.310161 8.904738 7.764234 38 H 9.125294 10.294372 10.794364 10.226626 9.102916 39 H 11.183608 12.252681 12.592065 11.940366 10.895202 40 H 9.918667 10.676323 10.544743 9.681866 8.885905 41 H 7.491640 8.327434 8.288918 7.441381 6.539925 42 H 4.063565 5.018608 5.104018 4.172017 2.926226 43 H 4.391243 5.618971 6.103928 5.445066 4.161415 21 22 23 24 25 21 C 0.000000 22 C 1.385397 0.000000 23 C 3.799600 2.429358 0.000000 24 C 3.528558 2.222340 1.397869 0.000000 25 C 4.801035 3.600209 2.547745 1.469688 0.000000 26 C 6.014471 4.723894 3.019109 2.506022 1.402232 27 C 7.212677 5.981385 4.401948 3.775432 2.422033 28 C 7.408287 6.325361 5.209957 4.262994 2.793506 29 C 6.468906 5.544663 4.961224 3.756855 2.422574 30 C 5.104281 4.160638 3.785417 2.478521 1.403214 31 C 8.787273 7.738901 6.613749 5.692314 4.222844 32 H 6.498866 7.731807 9.816653 9.940590 11.273202 33 H 4.635938 5.284468 6.659467 7.251301 8.701391 34 H 3.865394 4.604327 6.283214 6.606485 7.975803 35 H 6.073379 7.180533 9.323401 9.062181 10.113890 36 H 1.084587 2.089664 4.460851 3.863753 4.913639 37 H 4.848097 3.493371 1.081957 2.232681 2.933920 38 H 6.191758 4.835483 2.718532 2.742222 2.166878 39 H 8.147430 6.871684 5.061041 4.653586 3.407295 40 H 6.954874 6.189765 5.906899 4.627340 3.408362 41 H 4.478022 3.772212 4.056484 2.668473 2.150141 42 H 2.697205 3.870027 6.050193 5.865802 7.056662 43 H 2.820651 3.517333 5.209835 5.410701 6.732200 26 27 28 29 30 26 C 0.000000 27 C 1.386111 0.000000 28 C 2.410615 1.402465 0.000000 29 C 2.794563 2.432286 1.402586 0.000000 30 C 2.420539 2.793921 2.409913 1.385420 0.000000 31 C 3.716117 2.450089 1.429340 2.451840 3.716498 32 H 12.413928 13.657919 13.866539 12.861876 11.537468 33 H 9.549317 10.905883 11.470069 10.783011 9.410153 34 H 9.017009 10.294027 10.640328 9.782643 8.431922 35 H 11.407128 12.440984 12.320219 11.139488 9.979378 36 H 6.232249 7.303829 7.296883 6.213769 4.917661 37 H 2.888728 4.217508 5.256851 5.291588 4.302481 38 H 1.085187 2.132092 3.388036 3.879596 3.410611 39 H 2.149855 1.085008 2.159318 3.413984 3.878894 40 H 3.879752 3.413997 2.159329 1.085217 2.149860 41 H 3.399230 3.878424 3.397641 2.147894 1.084590 42 H 8.215007 9.371977 9.521700 8.547543 7.266060 43 H 7.688317 8.952986 9.361516 8.600313 7.277452 31 32 33 34 35 31 C 0.000000 32 H 15.221664 0.000000 33 H 12.891131 4.167765 0.000000 34 H 12.026351 4.951408 3.555974 0.000000 35 H 13.533764 5.461433 7.001252 4.277789 0.000000 36 H 8.613053 6.666206 5.420150 4.501065 5.892015 37 H 6.587542 10.677025 7.285214 7.040453 10.260138 38 H 4.580091 12.418354 9.266924 8.957349 11.707535 39 H 2.671270 14.547100 11.622528 11.128888 13.435982 40 H 2.673702 13.200832 11.418831 10.279050 11.231722 41 H 4.596663 10.785250 8.982673 7.845661 9.067880 42 H 10.845753 4.600466 3.833440 4.518878 6.137879 43 H 10.739656 5.165687 2.775165 4.417822 7.182888 36 37 38 39 40 36 H 0.000000 37 H 5.540334 0.000000 38 H 6.579514 2.234018 0.000000 39 H 8.302156 4.667926 2.457605 0.000000 40 H 6.545474 6.314972 4.964746 4.307829 0.000000 41 H 4.119638 4.782183 4.303503 4.963415 2.483475 42 H 2.705130 7.022472 8.347415 10.281561 8.920869 43 H 3.399929 6.032672 7.594834 9.747100 9.169451 41 42 43 41 H 0.000000 42 H 6.575875 0.000000 43 H 6.812981 1.783289 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3388677 0.0578601 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 2815.6106631754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5656917051 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.039400 0.016397 -0.009369 Rot= 0.999999 -0.000228 -0.000184 0.001211 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2683 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2459 1715. Error on total polarization charges = 0.00928 SCF Done: E(RAPFD) = -1753.58767020 A.U. after 13 cycles NFock= 13 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 0.000008073 0.001310832 0.001810892 2 9 -0.001199569 -0.000909450 -0.001060188 3 9 0.001356737 0.001042430 0.002553178 4 8 -0.000099747 0.001530286 0.000920441 5 1 0.000580760 -0.000109802 0.000217595 6 7 0.000358893 -0.000924900 -0.001087742 7 7 0.000273767 0.001300257 0.001187914 8 7 -0.000531437 0.000818511 -0.002564630 9 7 -0.000552837 -0.000740649 0.002202811 10 7 -0.000016405 -0.000099228 0.000070072 11 6 -0.000345117 -0.001523854 0.002038136 12 6 0.000105623 0.000506566 0.000125119 13 6 0.000753242 -0.000078672 0.001234912 14 6 -0.001090511 -0.002018667 -0.002387402 15 6 0.002202259 0.000321153 0.002452305 16 6 -0.000321045 -0.000037903 -0.000693834 17 6 0.000930085 0.002531755 0.000693624 18 6 -0.000568730 -0.004847236 -0.000083136 19 6 0.001293566 0.006751791 0.000661051 20 6 -0.003694031 -0.005507341 -0.002715016 21 6 0.000072503 0.000542722 0.000463570 22 6 0.000341075 -0.001162337 -0.002434522 23 6 -0.000027284 -0.001946762 -0.002659936 24 6 0.000424187 0.003251483 0.000226768 25 6 -0.000167621 -0.000044136 0.000293314 26 6 0.000171056 -0.000184687 -0.000551752 27 6 -0.000190029 0.000452222 0.000536834 28 6 0.000162653 -0.000627199 -0.000345283 29 6 -0.000166679 0.000297562 0.000434895 30 6 0.000249702 -0.000582956 -0.000494031 31 6 -0.000024698 0.000337000 0.000086232 32 1 -0.000087731 -0.000053218 0.000196449 33 1 -0.000098156 0.000061123 -0.000206022 34 1 -0.000350984 0.000247352 -0.000325236 35 1 -0.000043550 -0.000035304 -0.000193125 36 1 0.000246840 0.000506842 -0.000425852 37 1 0.000008100 -0.000050062 0.000136574 38 1 -0.000062721 0.000060992 0.000049386 39 1 0.000005840 0.000040163 -0.000039541 40 1 0.000020634 -0.000089977 -0.000008685 41 1 -0.000036446 0.000060692 0.000000644 42 1 -0.000062587 -0.000355404 -0.000247066 43 1 0.000172323 -0.000041989 -0.000069714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006751791 RMS 0.001351312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003967455 RMS 0.000712107 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= -7.01D-04 DEPred=-6.56D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7146D-01 Trust test= 1.07D+00 RLast= 1.57D-01 DXMaxT set to 4.71D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00331 0.01133 0.01166 0.01197 Eigenvalues --- 0.01346 0.01488 0.01546 0.01593 0.01690 Eigenvalues --- 0.01693 0.01736 0.01791 0.01831 0.01925 Eigenvalues --- 0.02016 0.02057 0.02065 0.02086 0.02125 Eigenvalues --- 0.02132 0.02140 0.02165 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02213 0.02227 0.02250 Eigenvalues --- 0.02255 0.02309 0.02393 0.02456 0.02473 Eigenvalues --- 0.02519 0.02560 0.04496 0.05531 0.05571 Eigenvalues --- 0.06595 0.07495 0.09203 0.12640 0.13115 Eigenvalues --- 0.15974 0.15982 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16119 Eigenvalues --- 0.16495 0.17315 0.18522 0.22002 0.22010 Eigenvalues --- 0.22042 0.22973 0.23439 0.23483 0.23648 Eigenvalues --- 0.23789 0.24064 0.24273 0.24711 0.24920 Eigenvalues --- 0.24967 0.24973 0.24986 0.24998 0.24999 Eigenvalues --- 0.25000 0.26112 0.27116 0.27920 0.29951 Eigenvalues --- 0.34208 0.34398 0.34890 0.34967 0.35251 Eigenvalues --- 0.35298 0.35312 0.35375 0.35457 0.35508 Eigenvalues --- 0.35548 0.35737 0.35771 0.35835 0.35946 Eigenvalues --- 0.40091 0.40998 0.41547 0.42302 0.42322 Eigenvalues --- 0.42755 0.43612 0.44287 0.45318 0.45358 Eigenvalues --- 0.46355 0.46514 0.46633 0.47066 0.47543 Eigenvalues --- 0.48179 0.48665 0.51552 0.51902 0.52246 Eigenvalues --- 0.53471 0.53869 0.54033 0.55653 0.56665 Eigenvalues --- 0.59644 0.63119 1.26185 RFO step: Lambda=-1.79180846D-03 EMin= 2.29611169D-03 Quartic linear search produced a step of 0.10900. Iteration 1 RMS(Cart)= 0.10244063 RMS(Int)= 0.00544587 Iteration 2 RMS(Cart)= 0.00944285 RMS(Int)= 0.00008662 Iteration 3 RMS(Cart)= 0.00007585 RMS(Int)= 0.00007830 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36510 -0.00102 -0.00063 -0.01210 -0.01273 3.35237 R2 3.20020 -0.00168 -0.00151 -0.02432 -0.02583 3.17437 R3 2.54237 0.00182 0.00081 0.01376 0.01457 2.55694 R4 2.57656 0.00288 0.00091 0.01754 0.01844 2.59501 R5 1.82819 -0.00056 -0.00054 -0.00788 -0.00842 1.81977 R6 2.67247 -0.00156 -0.00027 -0.00758 -0.00786 2.66461 R7 2.56991 -0.00013 0.00009 0.00090 0.00096 2.57088 R8 2.49392 -0.00059 0.00071 0.00781 0.00852 2.50244 R9 2.55685 -0.00144 0.00020 -0.00063 -0.00042 2.55643 R10 2.49376 0.00020 0.00006 0.00114 0.00119 2.49495 R11 2.54561 0.00012 -0.00057 -0.00692 -0.00747 2.53814 R12 2.71766 0.00020 0.00043 0.00586 0.00628 2.72394 R13 2.52872 0.00166 0.00024 0.00642 0.00666 2.53538 R14 2.53788 -0.00122 -0.00048 -0.00846 -0.00893 2.52895 R15 2.19760 0.00003 0.00009 0.00113 0.00122 2.19882 R16 2.04394 -0.00021 0.00002 -0.00038 -0.00035 2.04359 R17 2.04051 -0.00014 -0.00012 -0.00195 -0.00207 2.03844 R18 2.92483 0.00037 0.00021 0.00408 0.00429 2.92912 R19 2.05603 -0.00040 -0.00015 -0.00323 -0.00339 2.05264 R20 2.06465 0.00008 -0.00032 -0.00378 -0.00411 2.06055 R21 2.96530 -0.00088 0.00026 -0.00072 -0.00046 2.96484 R22 2.78249 -0.00022 0.00001 -0.00054 -0.00053 2.78196 R23 2.63893 0.00067 -0.00019 -0.00087 -0.00112 2.63781 R24 2.63982 -0.00127 0.00024 -0.00025 0.00007 2.63990 R25 2.62490 -0.00011 -0.00009 -0.00156 -0.00178 2.62311 R26 2.04770 -0.00023 -0.00006 -0.00146 -0.00152 2.04618 R27 2.65018 -0.00147 0.00011 -0.00233 -0.00229 2.64789 R28 2.59937 0.00277 0.00109 0.02004 0.02119 2.62055 R29 2.05913 0.00013 0.00006 0.00123 0.00129 2.06042 R30 2.57911 0.00160 0.00045 0.00926 0.00985 2.58896 R31 2.61802 -0.00074 -0.00043 -0.00710 -0.00753 2.61049 R32 2.04957 0.00045 0.00001 0.00160 0.00161 2.05118 R33 2.64159 0.00186 0.00084 0.01493 0.01577 2.65736 R34 2.04460 0.00012 -0.00006 -0.00033 -0.00038 2.04422 R35 2.77731 -0.00008 -0.00001 -0.00043 -0.00044 2.77687 R36 2.64983 -0.00008 0.00013 0.00137 0.00149 2.65133 R37 2.65169 -0.00039 0.00020 0.00151 0.00172 2.65341 R38 2.61937 0.00046 -0.00009 -0.00001 -0.00010 2.61927 R39 2.05071 -0.00008 -0.00022 -0.00304 -0.00327 2.04744 R40 2.65028 -0.00036 0.00015 0.00099 0.00115 2.65142 R41 2.05037 -0.00006 -0.00015 -0.00202 -0.00217 2.04820 R42 2.65050 -0.00007 0.00013 0.00148 0.00162 2.65212 R43 2.70106 0.00023 -0.00017 -0.00144 -0.00160 2.69946 R44 2.61806 0.00037 -0.00018 -0.00138 -0.00156 2.61650 R45 2.05076 -0.00009 -0.00013 -0.00186 -0.00199 2.04877 R46 2.04958 0.00004 -0.00013 -0.00150 -0.00163 2.04795 A1 1.54806 0.00051 -0.00012 0.00051 0.00037 1.54844 A2 1.89878 0.00036 0.00160 0.02230 0.02390 1.92268 A3 1.79076 -0.00146 0.00063 0.00101 0.00163 1.79239 A4 1.78896 -0.00158 0.00080 0.00196 0.00280 1.79176 A5 1.91350 0.00096 -0.00014 0.00261 0.00241 1.91591 A6 2.10869 -0.00037 0.00090 0.01005 0.01084 2.11953 A7 2.25007 -0.00057 -0.00057 -0.00911 -0.00983 2.24023 A8 1.95421 0.00013 -0.00058 -0.00615 -0.00671 1.94751 A9 2.00659 0.00177 -0.00101 -0.00352 -0.00455 2.00204 A10 2.15265 -0.00083 0.00053 0.00236 0.00289 2.15555 A11 2.12390 -0.00093 0.00049 0.00113 0.00162 2.12552 A12 1.92482 0.00031 -0.00027 -0.00201 -0.00225 1.92256 A13 2.22029 -0.00030 0.00051 0.00457 0.00506 2.22535 A14 2.13808 -0.00001 -0.00024 -0.00258 -0.00284 2.13524 A15 1.93302 -0.00009 -0.00038 -0.00537 -0.00577 1.92725 A16 1.88340 -0.00013 0.00062 0.00517 0.00580 1.88920 A17 1.91632 -0.00002 -0.00038 -0.00478 -0.00517 1.91115 A18 1.93063 0.00013 0.00063 0.00869 0.00932 1.93995 A19 1.88546 0.00012 -0.00022 -0.00093 -0.00119 1.88427 A20 1.91518 -0.00001 -0.00028 -0.00292 -0.00319 1.91199 A21 1.82604 -0.00061 -0.00017 -0.00218 -0.00243 1.82360 A22 1.94807 0.00084 0.00048 0.01804 0.01849 1.96656 A23 1.96211 0.00048 0.00074 0.01131 0.01203 1.97413 A24 1.90336 0.00096 0.00039 0.01105 0.01116 1.91452 A25 1.95743 -0.00024 -0.00132 -0.02307 -0.02437 1.93306 A26 1.86760 -0.00135 -0.00011 -0.01434 -0.01450 1.85311 A27 2.07999 0.00219 -0.00048 0.00513 0.00444 2.08443 A28 2.12054 -0.00145 0.00102 0.00688 0.00767 2.12821 A29 2.07711 -0.00071 -0.00045 -0.00864 -0.00921 2.06791 A30 2.08002 -0.00028 -0.00051 -0.00882 -0.00957 2.07045 A31 2.12767 0.00063 -0.00007 0.00375 0.00365 2.13132 A32 2.07317 -0.00036 0.00073 0.00657 0.00727 2.08045 A33 2.06938 -0.00024 -0.00047 -0.00692 -0.00736 2.06202 A34 2.09353 -0.00028 0.00018 0.00098 0.00118 2.09471 A35 2.11929 0.00051 0.00039 0.00662 0.00680 2.12609 A36 2.05337 0.00161 0.00137 0.02563 0.02699 2.08036 A37 2.07533 -0.00092 -0.00071 -0.01417 -0.01496 2.06037 A38 2.15308 -0.00070 -0.00055 -0.01065 -0.01128 2.14180 A39 2.12927 -0.00397 -0.00311 -0.05595 -0.05868 2.07059 A40 2.06924 -0.00211 -0.00078 -0.01892 -0.02006 2.04918 A41 2.11040 -0.00070 -0.00153 -0.02177 -0.02368 2.08672 A42 2.10195 0.00285 0.00234 0.04275 0.04514 2.14709 A43 2.22592 -0.00039 0.00005 -0.00140 -0.00137 2.22455 A44 2.04977 -0.00035 0.00004 -0.00247 -0.00245 2.04732 A45 2.00750 0.00074 -0.00008 0.00385 0.00375 2.01124 A46 1.97003 -0.00030 0.00053 0.00537 0.00588 1.97591 A47 2.19358 -0.00024 0.00007 -0.00045 -0.00041 2.19317 A48 2.11800 0.00054 -0.00064 -0.00555 -0.00622 2.11178 A49 1.94930 0.00016 0.00032 0.00449 0.00479 1.95409 A50 2.10044 0.00000 -0.00046 -0.00522 -0.00571 2.09473 A51 2.23314 -0.00015 0.00013 0.00102 0.00113 2.23428 A52 2.00304 -0.00049 -0.00015 -0.00412 -0.00425 1.99879 A53 2.09239 0.00057 0.00037 0.00719 0.00755 2.09995 A54 2.18769 -0.00009 -0.00021 -0.00309 -0.00331 2.18438 A55 2.12067 0.00014 -0.00049 -0.00541 -0.00590 2.11477 A56 2.08095 -0.00022 0.00009 0.00011 0.00020 2.08115 A57 2.08157 0.00008 0.00040 0.00530 0.00569 2.08726 A58 2.10483 -0.00006 -0.00026 -0.00348 -0.00374 2.10109 A59 2.10574 0.00008 0.00041 0.00553 0.00594 2.11168 A60 2.07253 -0.00002 -0.00015 -0.00202 -0.00217 2.07037 A61 2.08813 -0.00004 -0.00027 -0.00353 -0.00380 2.08433 A62 2.10186 0.00003 -0.00028 -0.00334 -0.00362 2.09824 A63 2.09319 0.00002 0.00055 0.00687 0.00742 2.10061 A64 2.09874 0.00008 0.00063 0.00826 0.00889 2.10763 A65 2.09106 0.00006 -0.00023 -0.00265 -0.00288 2.08818 A66 2.09338 -0.00014 -0.00040 -0.00561 -0.00601 2.08738 A67 2.08783 -0.00005 -0.00047 -0.00605 -0.00652 2.08132 A68 2.09274 0.00002 0.00057 0.00714 0.00771 2.10046 A69 2.10260 0.00003 -0.00010 -0.00110 -0.00120 2.10141 A70 2.10525 -0.00001 -0.00003 -0.00048 -0.00052 2.10473 A71 2.07773 0.00006 0.00049 0.00651 0.00700 2.08473 A72 2.10021 -0.00005 -0.00046 -0.00604 -0.00649 2.09372 A73 3.14421 -0.00025 0.00046 -0.01047 -0.01000 3.13421 A74 3.14181 -0.00004 0.00009 -0.00153 -0.00144 3.14037 D1 -0.01353 0.00026 -0.00098 0.00642 0.00546 -0.00808 D2 3.06802 0.00025 -0.00201 -0.00565 -0.00769 3.06033 D3 0.00742 -0.00029 0.00126 -0.00529 -0.00403 0.00339 D4 3.12469 -0.00004 0.00090 0.00627 0.00713 3.13182 D5 -2.89608 -0.00066 0.00009 -0.01515 -0.01506 -2.91113 D6 -0.84016 0.00055 0.00069 0.00580 0.00636 -0.83380 D7 1.25864 -0.00025 0.00139 0.00803 0.00953 1.26817 D8 0.00225 0.00011 -0.00028 0.00173 0.00149 0.00374 D9 3.13443 0.00007 -0.00036 -0.00156 -0.00192 3.13251 D10 -0.01166 -0.00008 0.00029 0.00039 0.00066 -0.01100 D11 3.13258 -0.00003 0.00058 0.00576 0.00630 3.13888 D12 -0.01466 0.00002 0.00005 0.00304 0.00313 -0.01154 D13 -3.01141 -0.00007 -0.00105 -0.01936 -0.02063 -3.03204 D14 0.00771 -0.00008 0.00014 -0.00303 -0.00293 0.00478 D15 -3.12464 -0.00005 0.00022 0.00019 0.00041 -3.12423 D16 0.01739 0.00006 -0.00024 -0.00228 -0.00252 0.01487 D17 -3.12670 0.00001 -0.00051 -0.00734 -0.00780 -3.13450 D18 2.99898 0.00021 0.00114 0.02466 0.02567 3.02465 D19 -0.14511 0.00016 0.00087 0.01961 0.02039 -0.12471 D20 1.73335 0.00017 0.00263 0.03951 0.04214 1.77549 D21 -0.38220 0.00014 0.00169 0.02878 0.03048 -0.35172 D22 -2.46905 0.00024 0.00188 0.03197 0.03388 -2.43517 D23 -1.23261 -0.00010 0.00122 0.01078 0.01198 -1.22064 D24 2.93502 -0.00012 0.00028 0.00005 0.00032 2.93534 D25 0.84818 -0.00002 0.00046 0.00324 0.00371 0.85189 D26 0.01595 -0.00014 0.00040 -0.00578 -0.00538 0.01058 D27 -3.06853 -0.00010 0.00135 0.00552 0.00688 -3.06165 D28 -0.01040 -0.00008 0.00060 0.00174 0.00234 -0.00806 D29 -3.14065 0.00005 -0.00007 0.00312 0.00304 -3.13761 D30 1.19963 0.00043 -0.00114 0.00619 0.00500 1.20463 D31 -0.88661 -0.00070 -0.00180 -0.01918 -0.02101 -0.90761 D32 -2.95202 0.00050 -0.00110 0.00555 0.00453 -2.94749 D33 -2.99614 0.00029 -0.00020 0.01481 0.01457 -2.98157 D34 1.20081 -0.00084 -0.00086 -0.01056 -0.01144 1.18937 D35 -0.86460 0.00036 -0.00016 0.01418 0.01410 -0.85051 D36 -0.89966 0.00044 -0.00031 0.01583 0.01547 -0.88419 D37 -2.98590 -0.00070 -0.00097 -0.00954 -0.01054 -2.99643 D38 1.23187 0.00050 -0.00027 0.01520 0.01500 1.24687 D39 -0.05280 -0.00060 0.00580 -0.15182 -0.14604 -0.19885 D40 -3.08026 -0.00090 0.00493 -0.18572 -0.18098 3.02194 D41 1.95605 -0.00028 0.00610 -0.13761 -0.13133 1.82473 D42 -1.07141 -0.00058 0.00523 -0.17151 -0.16626 -1.23767 D43 -2.20620 -0.00082 0.00467 -0.16753 -0.16277 -2.36897 D44 1.04952 -0.00113 0.00380 -0.20143 -0.19771 0.85181 D45 0.14024 -0.00047 0.00046 -0.00981 -0.00938 0.13086 D46 -3.00266 -0.00042 -0.00090 -0.02123 -0.02216 -3.02482 D47 -1.91177 0.00014 0.00107 0.00098 0.00222 -1.90955 D48 1.22851 0.00019 -0.00029 -0.01045 -0.01055 1.21795 D49 2.28495 -0.00004 0.00144 0.01005 0.01134 2.29629 D50 -0.85795 0.00002 0.00008 -0.00138 -0.00144 -0.85939 D51 -3.06057 0.00002 -0.00126 -0.02237 -0.02365 -3.08422 D52 0.00697 -0.00001 0.00088 0.00185 0.00271 0.00968 D53 -0.03024 0.00026 -0.00031 0.01168 0.01116 -0.01908 D54 3.03729 0.00023 0.00183 0.03590 0.03753 3.07482 D55 0.02930 -0.00046 0.00027 -0.01773 -0.01759 0.01171 D56 3.11076 0.00029 0.00080 0.02024 0.02090 3.13166 D57 -2.99834 -0.00095 -0.00059 -0.05246 -0.05307 -3.05141 D58 0.08311 -0.00020 -0.00007 -0.01448 -0.01458 0.06854 D59 3.12914 0.00010 -0.00141 -0.01332 -0.01474 3.11441 D60 -0.06005 0.00001 0.00061 0.00328 0.00378 -0.05627 D61 0.05928 0.00008 -0.00344 -0.03668 -0.04019 0.01909 D62 -3.12992 -0.00001 -0.00143 -0.02008 -0.02167 3.13159 D63 -3.09330 -0.00023 0.00176 0.00554 0.00723 -3.08607 D64 0.10329 -0.00014 -0.00019 -0.00985 -0.01006 0.09322 D65 0.09654 -0.00013 -0.00026 -0.01108 -0.01140 0.08514 D66 -2.99006 -0.00005 -0.00221 -0.02647 -0.02869 -3.01875 D67 -0.04310 0.00013 -0.00020 0.00719 0.00699 -0.03612 D68 3.04084 0.00004 0.00184 0.02328 0.02509 3.06593 D69 3.03399 0.00073 0.00094 0.04453 0.04533 3.07932 D70 -0.04603 0.00001 0.00037 0.00548 0.00585 -0.04018 D71 0.07633 0.00006 0.00016 0.00476 0.00489 0.08122 D72 -3.13005 0.00002 -0.00091 -0.00790 -0.00880 -3.13885 D73 -3.06397 0.00001 0.00150 0.01595 0.01744 -3.04653 D74 0.01283 -0.00003 0.00043 0.00330 0.00375 0.01659 D75 -0.00014 0.00029 -0.00136 0.00336 0.00199 0.00186 D76 3.12940 0.00015 -0.00064 0.00197 0.00133 3.13073 D77 -3.11511 0.00001 -0.00095 -0.00919 -0.01016 -3.12528 D78 0.01443 -0.00012 -0.00024 -0.01058 -0.01083 0.00360 D79 -2.97221 -0.00008 0.00037 -0.00090 -0.00053 -2.97274 D80 0.16793 -0.00008 0.00041 -0.00048 -0.00008 0.16785 D81 0.18201 0.00007 -0.00038 0.00063 0.00025 0.18226 D82 -2.96104 0.00007 -0.00034 0.00105 0.00071 -2.96033 D83 -3.13684 -0.00001 -0.00017 -0.00259 -0.00275 -3.13959 D84 0.01854 -0.00002 -0.00041 -0.00567 -0.00608 0.01246 D85 0.00621 -0.00001 -0.00020 -0.00301 -0.00320 0.00300 D86 -3.12159 -0.00002 -0.00044 -0.00608 -0.00653 -3.12813 D87 3.13735 0.00001 0.00019 0.00246 0.00264 3.13999 D88 -0.00219 0.00001 0.00035 0.00471 0.00506 0.00288 D89 -0.00566 0.00001 0.00022 0.00286 0.00308 -0.00258 D90 3.13799 0.00002 0.00038 0.00511 0.00550 -3.13970 D91 -0.00227 0.00001 0.00004 0.00093 0.00097 -0.00130 D92 -3.13929 0.00001 -0.00006 -0.00035 -0.00041 -3.13970 D93 3.12580 0.00002 0.00028 0.00401 0.00428 3.13008 D94 -0.01123 0.00001 0.00018 0.00273 0.00290 -0.00833 D95 -0.00230 0.00000 0.00011 0.00134 0.00144 -0.00085 D96 3.14099 0.00001 -0.00003 -0.00004 -0.00007 3.14092 D97 3.13475 0.00000 0.00020 0.00259 0.00279 3.13754 D98 -0.00515 0.00001 0.00007 0.00121 0.00128 -0.00387 D99 0.00284 -0.00001 -0.00008 -0.00148 -0.00156 0.00127 D100 -3.14093 -0.00000 -0.00020 -0.00248 -0.00268 3.13958 D101 -3.14045 -0.00001 0.00005 -0.00010 -0.00005 -3.14050 D102 -0.00103 -0.00001 -0.00006 -0.00110 -0.00116 -0.00219 D103 0.00118 0.00001 -0.00008 -0.00064 -0.00072 0.00046 D104 3.14069 -0.00000 -0.00024 -0.00291 -0.00314 3.13755 D105 -3.13823 -0.00000 0.00003 0.00035 0.00038 -3.13785 D106 0.00128 -0.00001 -0.00013 -0.00192 -0.00204 -0.00075 Item Value Threshold Converged? Maximum Force 0.003967 0.000002 NO RMS Force 0.000712 0.000001 NO Maximum Displacement 0.689403 0.000006 NO RMS Displacement 0.106463 0.000004 NO Predicted change in Energy=-1.090074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.167322 5.323563 7.764145 2 9 0 0.114081 7.489548 1.100593 3 9 0 2.699698 10.122440 5.110279 4 8 0 2.665904 5.875278 5.055313 5 1 0 1.723927 5.679961 5.012138 6 7 0 4.846381 6.154532 1.568099 7 7 0 4.856813 8.165671 2.593162 8 7 0 4.674530 7.174185 3.495278 9 7 0 1.856863 7.718553 8.759567 10 7 0 -0.025805 9.172886 15.974800 11 6 0 4.958025 7.505601 1.454224 12 6 0 4.659922 5.986457 2.868321 13 6 0 4.381096 7.459765 4.877346 14 6 0 2.869436 7.266598 5.160439 15 6 0 2.027739 8.081561 4.116933 16 6 0 1.387106 7.407418 3.075985 17 6 0 0.704399 8.150687 2.122958 18 6 0 0.587749 9.543846 2.217122 19 6 0 1.254326 10.211310 3.233588 20 6 0 1.972653 9.477252 4.140295 21 6 0 2.513631 7.804229 6.483913 22 6 0 2.161593 7.091139 7.613460 23 6 0 1.767661 5.498254 9.386333 24 6 0 1.640979 6.849582 9.754167 25 6 0 1.287531 7.331515 11.096595 26 6 0 1.253782 6.459849 12.195472 27 6 0 0.915893 6.931448 13.454275 28 6 0 0.608795 8.290220 13.621748 29 6 0 0.641347 9.173127 12.531308 30 6 0 0.979927 8.689339 11.278946 31 6 0 0.259132 8.781140 14.916862 32 1 0 5.128588 8.013404 0.514802 33 1 0 4.520317 5.056592 3.396944 34 1 0 1.443127 6.331653 2.966282 35 1 0 -0.058077 10.053808 1.501813 36 1 0 2.537383 8.882508 6.606081 37 1 0 1.628050 4.623058 10.006601 38 1 0 1.499074 5.410542 12.082928 39 1 0 0.892359 6.256072 14.301662 40 1 0 0.401022 10.221452 12.667949 41 1 0 1.004999 9.360206 10.428195 42 1 0 4.692058 8.479095 5.087389 43 1 0 4.933662 6.770655 5.516689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.301384 0.000000 3 F 5.509596 5.449323 0.000000 4 O 2.809047 4.975689 4.247653 0.000000 5 H 2.810188 4.600696 4.549438 0.962981 0.000000 6 N 6.801386 4.939179 5.735816 4.122272 4.672937 7 N 6.484598 5.017809 3.849411 4.013499 4.673882 8 N 5.285274 5.160587 3.898768 2.855774 3.638630 9 N 2.612131 7.858092 4.450432 4.215887 4.268109 10 N 9.329627 14.969811 11.241345 11.719843 11.637957 11 C 7.236326 4.856861 5.031364 4.569422 5.143064 12 C 5.533677 5.103803 5.096588 2.961656 3.648281 13 C 4.218739 5.698436 3.157720 2.341827 3.201003 14 C 3.323798 4.911622 2.861322 1.410053 1.962550 15 C 4.574734 3.620894 2.367162 2.481027 2.580964 16 C 5.189415 2.351492 3.637664 2.810785 2.616533 17 C 6.477327 1.353074 4.097940 4.198058 3.935898 18 C 7.146699 2.385611 3.628424 5.082564 4.902309 19 C 6.726781 3.641129 2.370436 4.910439 4.890491 20 C 5.515733 4.079834 1.373219 3.780486 3.904023 21 C 2.812939 5.902287 2.701036 2.405189 2.702270 22 C 1.773997 6.838748 3.967903 2.876937 2.991630 23 C 1.679804 8.680615 6.366823 4.439226 4.378186 24 C 2.562412 8.810523 5.779116 4.907032 4.884847 25 C 3.988875 10.065884 6.754218 6.365346 6.319706 26 C 4.665015 11.200694 8.105875 7.301896 7.240825 27 C 6.043918 12.392249 9.109701 8.644107 8.572561 28 C 6.748449 12.556478 8.953994 9.134957 9.065448 29 C 6.314553 11.566058 7.759489 8.418143 8.361346 30 C 5.009209 10.285332 6.562305 7.035273 6.991621 31 C 8.170519 13.877267 10.194337 10.558728 10.481721 32 H 8.279935 5.075712 5.609451 5.590406 6.104319 33 H 4.967928 5.532397 5.649158 2.619024 3.288957 34 H 4.955824 2.566686 4.532743 2.463232 2.165429 35 H 8.157476 2.601162 4.542143 6.124341 5.884595 36 H 3.760870 6.174393 1.949668 3.385976 3.668606 37 H 2.410421 9.477650 7.440807 5.211569 5.105967 38 H 4.371042 11.262867 8.500666 7.138967 7.079493 39 H 6.725640 13.281393 10.133943 9.422602 9.344445 40 H 7.152372 11.889044 7.900132 9.053792 8.999259 41 H 4.974197 9.554960 5.633226 6.615979 6.587467 42 H 4.847339 6.150741 2.582751 3.299423 4.080516 43 H 3.846788 6.576250 4.048485 2.481390 3.427329 6 7 8 9 10 6 N 0.000000 7 N 2.257331 0.000000 8 N 2.187063 1.352806 0.000000 9 N 7.943588 6.871984 5.995691 0.000000 10 N 15.504892 14.280150 13.484302 7.597310 0.000000 11 C 1.360449 1.320271 2.087129 7.939181 15.442329 12 C 1.324233 2.205323 1.343126 6.750117 14.278976 13 C 3.587651 2.437644 1.441447 4.637926 12.062713 14 C 4.248518 3.368814 2.457572 3.766071 11.356354 15 C 4.260837 3.214438 2.866231 4.659938 12.083752 16 C 3.976182 3.584262 3.322252 5.711442 13.095519 17 C 4.631254 4.178978 4.312627 6.749777 13.908689 18 C 5.481298 4.501742 4.893951 6.909843 13.776348 19 C 5.668700 4.191980 4.581528 6.092071 12.847395 20 C 5.090675 3.525939 3.608365 4.944097 12.005914 21 C 5.685811 4.556214 3.741440 2.370081 9.919622 22 C 6.680697 5.798467 4.825056 1.341666 8.889903 23 C 8.428167 7.924970 6.779614 2.308793 7.754182 24 C 8.818696 7.959502 6.962864 1.338262 6.846327 25 C 10.239284 9.259804 8.323252 2.436317 5.377023 26 C 11.222346 10.396924 9.375776 3.708570 4.825063 27 C 12.543265 11.619721 10.647435 4.852344 3.501983 28 C 12.954101 11.819089 10.969098 5.052255 2.592040 29 C 12.123785 10.842134 10.095155 4.221290 3.507525 30 C 10.755243 9.526139 8.748215 2.838787 4.826631 31 C 14.357276 13.167804 12.350328 6.449350 1.163567 32 H 2.155106 2.101577 3.129488 8.875092 16.337800 33 H 2.157884 3.228880 2.125477 6.552690 13.993340 34 H 3.683534 3.893082 3.381074 5.971333 13.395967 35 H 6.265976 5.377011 5.887588 7.861005 14.499807 36 H 6.176940 4.690110 4.142808 2.540747 9.717363 37 H 9.160315 8.828029 7.628015 3.345077 7.684762 38 H 11.059820 10.436513 9.324252 4.061977 5.623802 39 H 13.333725 12.508095 11.485890 5.812395 3.485717 40 H 12.629636 11.206321 10.568187 4.864096 3.495274 41 H 10.175158 8.811987 8.143062 2.490986 5.644686 42 H 4.220522 2.519235 2.058619 4.701239 11.885929 43 H 3.997322 3.240213 2.077519 4.569624 11.821131 11 12 13 14 15 11 C 0.000000 12 C 2.096744 0.000000 13 C 3.471702 2.506903 0.000000 14 C 4.260910 3.177798 1.550023 0.000000 15 C 4.001040 3.588436 2.550127 1.568924 0.000000 16 C 3.923163 3.574014 3.494512 2.561655 1.395869 17 C 4.353926 4.570078 4.645657 3.833443 2.394148 18 C 4.882189 5.446253 5.080322 4.365211 2.796629 19 C 4.919795 5.438831 4.477682 3.872036 2.431933 20 C 4.473794 4.585300 3.227088 2.594591 1.396973 21 C 5.600179 4.580760 2.487396 1.472151 2.432200 22 C 6.777020 5.475246 3.542372 2.559129 3.636558 23 C 8.782154 7.147587 5.568531 4.711596 5.874326 24 C 8.962265 7.567950 5.627072 4.773400 5.783231 25 C 10.318825 8.993703 6.947348 6.143663 7.058765 26 C 11.410058 9.940908 8.020904 7.263118 8.275975 27 C 12.675555 11.268237 9.265552 8.527389 9.473379 28 C 12.945272 11.719861 9.559522 8.817712 9.612411 29 C 12.004838 10.939704 8.689330 7.932777 8.597401 30 C 10.665442 9.570086 7.352570 6.559769 7.263728 31 C 14.316047 13.128006 10.932909 10.212508 10.966123 32 H 1.081420 3.141212 4.460611 5.219523 4.753446 33 H 3.156485 1.078694 2.825989 3.274057 3.985193 34 H 4.002372 3.236746 3.681911 2.778993 2.174384 35 H 5.626447 6.377319 6.150573 5.452010 3.883200 36 H 5.856366 5.182966 2.900345 2.193469 2.664041 37 H 9.619820 7.874398 6.475756 5.658148 6.841724 38 H 11.372026 9.758669 8.026567 7.296828 8.418486 39 H 13.533204 12.041117 10.121160 9.407017 10.409141 40 H 12.405231 11.493743 9.173952 8.437236 8.963550 41 H 9.979886 9.049438 6.769167 5.967292 6.520196 42 H 3.770718 3.337445 1.086209 2.190305 2.863287 43 H 4.128481 2.775563 1.090394 2.152650 3.481692 16 17 18 19 20 16 C 0.000000 17 C 1.388092 0.000000 18 C 2.437406 1.401202 0.000000 19 C 2.811456 2.404597 1.386736 0.000000 20 C 2.399966 2.727250 2.370863 1.370020 0.000000 21 C 3.611161 4.734055 4.994076 4.236095 2.929881 22 C 4.613950 5.778552 6.132962 5.453611 4.218069 23 C 6.603804 7.805290 8.316045 7.767412 6.587516 24 C 6.706246 7.797782 8.073128 7.346337 6.207271 25 C 8.021587 9.029798 9.177644 8.373840 7.311886 26 C 9.169553 10.228211 10.465282 9.715392 8.631765 27 C 10.399879 11.398684 11.541486 10.739388 9.713293 28 C 10.611231 11.500034 11.473339 10.584005 9.652310 29 C 9.647643 10.458638 10.320985 9.375562 8.501409 30 C 8.312501 9.175956 9.110469 8.192647 7.250286 31 C 11.973546 12.817165 12.726866 11.812480 10.934126 32 H 4.574447 4.709401 5.085210 5.218476 5.024637 33 H 3.930192 5.075204 6.082148 6.104466 5.156103 34 H 1.082794 2.136773 3.407506 3.893435 3.399044 35 H 3.401463 2.142209 1.090329 2.178590 3.379034 36 H 3.995073 4.898345 4.847825 3.845213 2.598604 37 H 7.472894 8.686146 9.272129 8.788739 7.622040 38 H 9.226325 10.360546 10.735402 10.070655 8.935761 39 H 11.295406 12.326627 12.527504 11.759132 10.714308 40 H 10.044746 10.750672 10.474436 9.472877 8.703145 41 H 7.616716 8.398229 8.223718 7.249062 6.362997 42 H 4.014591 4.979671 5.120301 4.272604 3.047698 43 H 4.352075 5.595405 6.120841 5.530658 4.241191 21 22 23 24 25 21 C 0.000000 22 C 1.381414 0.000000 23 C 3.781275 2.415688 0.000000 24 C 3.516736 2.216306 1.406214 0.000000 25 C 4.796209 3.599166 2.552718 1.469455 0.000000 26 C 6.001374 4.713543 3.013303 2.502356 1.403023 27 C 7.204197 5.974310 4.396328 3.771372 2.420087 28 C 7.403599 6.320482 5.203535 4.254295 2.784994 29 C 6.476906 5.552571 4.966301 3.756413 2.422290 30 C 5.111557 4.169696 3.792826 2.479243 1.404121 31 C 8.783607 7.734024 6.606039 5.682767 4.213485 32 H 6.520125 7.748844 9.814575 9.944031 11.277989 33 H 4.594091 5.242325 6.606434 7.205531 8.655103 34 H 3.960831 4.763327 6.482048 6.810490 8.193042 35 H 6.041159 7.145388 9.287198 9.014166 10.063865 36 H 1.085438 2.089266 4.446960 3.853150 4.912476 37 H 4.828399 3.478968 1.081753 2.240826 2.939350 38 H 6.173171 4.820735 2.711357 2.741187 2.169733 39 H 8.132805 6.858596 5.049841 4.646762 3.403703 40 H 6.967667 6.200510 5.911456 4.625703 3.406873 41 H 4.500488 3.795932 4.072076 2.676194 2.154569 42 H 2.674186 3.835455 5.993199 5.808890 7.001307 43 H 2.803632 3.490492 5.159140 5.366956 6.689110 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.408428 1.403073 0.000000 29 C 2.801739 2.439747 1.403440 0.000000 30 C 2.426035 2.797559 2.405360 1.384593 0.000000 31 C 3.712638 2.447827 1.428491 2.447572 3.709772 32 H 12.404262 13.650911 13.867126 12.879313 11.555737 33 H 9.489651 10.846975 11.415032 10.743783 9.373215 34 H 9.232023 10.518352 10.866050 10.010322 8.652955 35 H 11.357458 12.391896 12.265716 11.086683 9.926306 36 H 6.225608 7.302986 7.299988 6.227979 4.929365 37 H 2.881845 4.209784 5.249404 5.296306 4.309706 38 H 1.083457 2.129283 3.384243 3.885072 3.415613 39 H 2.146669 1.083860 2.163434 3.421457 3.881400 40 H 3.885884 3.421626 2.163923 1.084164 2.147518 41 H 3.405471 3.881232 3.391258 2.142505 1.083729 42 H 8.150089 9.309103 9.462769 8.503051 7.222153 43 H 7.631794 8.897955 9.311581 8.567422 7.246860 31 32 33 34 35 31 C 0.000000 32 H 15.222363 0.000000 33 H 12.835048 4.173664 0.000000 34 H 12.256353 4.735046 3.358623 0.000000 35 H 13.479015 5.660294 7.037427 4.272320 0.000000 36 H 8.617991 6.676329 5.372916 4.577379 5.844819 37 H 6.578316 10.669698 7.227775 7.247040 10.230713 38 H 4.574884 12.400395 9.203234 9.163232 11.659530 39 H 2.674961 14.529671 11.554813 11.349005 13.385150 40 H 2.674368 13.225896 11.384020 10.504231 11.176827 41 H 4.586913 10.820961 8.961977 8.065001 9.016180 42 H 10.787057 4.616923 3.821077 4.434654 6.156286 43 H 10.689085 5.157644 2.757206 4.345243 7.198318 36 37 38 39 40 36 H 0.000000 37 H 5.525697 0.000000 38 H 6.567228 2.224387 0.000000 39 H 8.296157 4.653549 2.450674 0.000000 40 H 6.565291 6.319049 4.969187 4.316789 0.000000 41 H 4.145473 4.796509 4.310696 4.965086 2.474476 42 H 2.666795 6.961021 8.279416 10.211874 8.883338 43 H 3.374738 5.974827 7.534043 9.683630 9.142940 41 42 43 41 H 0.000000 42 H 6.549425 0.000000 43 H 6.801695 1.778043 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3417333 0.0582780 0.0549717 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4446688709 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4000846966 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.023433 0.002918 -0.000623 Rot= 0.999999 -0.000381 0.000061 -0.001265 Ang= -0.15 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 3.77D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2607 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2875 226. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58557765 A.U. after 15 cycles NFock= 15 Conv=0.65D-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 0.000483390 -0.000358567 -0.002403641 2 9 -0.000194239 0.001764169 0.002312902 3 9 0.004596393 0.004874804 -0.002829990 4 8 0.003881440 0.000464328 -0.000149550 5 1 -0.004558935 0.001131120 -0.001090233 6 7 -0.000347038 -0.001861299 0.001332768 7 7 -0.000750828 0.003395843 0.002503340 8 7 0.000506727 0.003350507 -0.000487100 9 7 -0.000619524 -0.002210346 0.001575807 10 7 0.000374710 -0.000224390 -0.001507498 11 6 -0.000773255 -0.003950443 0.005033246 12 6 0.001690481 0.000190666 -0.006070575 13 6 -0.001434230 -0.000531792 -0.003881641 14 6 -0.002096623 0.004082015 -0.000805955 15 6 0.001188327 0.000578789 0.001494411 16 6 -0.000196739 -0.000511558 0.000501344 17 6 0.000502127 0.001348334 -0.002248112 18 6 0.001135530 -0.001766348 -0.000758742 19 6 -0.001644696 -0.002558801 -0.001297925 20 6 -0.001178128 -0.002473660 -0.000739276 21 6 -0.000255486 -0.003452941 0.006246690 22 6 0.001975685 0.001839382 -0.003362102 23 6 -0.000935456 0.000208919 0.003121274 24 6 -0.000113109 -0.000052512 0.000728943 25 6 0.000121147 -0.000673070 -0.000419976 26 6 -0.000513850 0.002348681 -0.000411666 27 6 -0.000133986 0.001747517 -0.001288199 28 6 -0.000220384 0.000495055 0.000710190 29 6 0.000412887 -0.002712260 0.000407105 30 6 0.000361869 -0.001330609 -0.000472241 31 6 -0.000647692 0.000198580 0.002924234 32 1 -0.000203529 -0.000070107 0.000141103 33 1 -0.000296788 -0.000857155 -0.000547267 34 1 0.000711500 -0.000747004 0.000171415 35 1 -0.000139804 0.000071457 -0.000041398 36 1 -0.000975811 -0.002734056 0.000163656 37 1 -0.000393897 0.000153343 0.000803249 38 1 0.000442517 -0.000838434 -0.000519791 39 1 -0.000217472 0.000261810 0.001001302 40 1 -0.000185695 0.000342843 0.000720256 41 1 0.000373123 -0.000231945 -0.001031027 42 1 -0.000618236 0.002064835 -0.000577354 43 1 0.000887577 -0.000765696 0.001048022 ------------------------------------------------------------------- Cartesian Forces: Max 0.006246690 RMS 0.001852704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012225700 RMS 0.002248832 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= 2.09D-03 DEPred=-1.09D-03 R=-1.92D+00 Trust test=-1.92D+00 RLast= 4.48D-01 DXMaxT set to 2.36D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00840 0.01141 0.01166 0.01213 Eigenvalues --- 0.01425 0.01495 0.01542 0.01587 0.01690 Eigenvalues --- 0.01699 0.01717 0.01792 0.01829 0.01931 Eigenvalues --- 0.02025 0.02061 0.02065 0.02096 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02186 Eigenvalues --- 0.02196 0.02200 0.02205 0.02242 0.02254 Eigenvalues --- 0.02267 0.02316 0.02440 0.02457 0.02518 Eigenvalues --- 0.02553 0.03045 0.04577 0.05521 0.06546 Eigenvalues --- 0.06758 0.07323 0.09168 0.12336 0.12625 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16143 Eigenvalues --- 0.16350 0.17146 0.19503 0.22001 0.22022 Eigenvalues --- 0.22084 0.22977 0.23457 0.23535 0.23656 Eigenvalues --- 0.23782 0.24066 0.24556 0.24851 0.24959 Eigenvalues --- 0.24981 0.24989 0.24998 0.24998 0.25000 Eigenvalues --- 0.26069 0.27100 0.27615 0.27925 0.33233 Eigenvalues --- 0.34278 0.34401 0.34892 0.34996 0.35254 Eigenvalues --- 0.35299 0.35315 0.35380 0.35463 0.35529 Eigenvalues --- 0.35733 0.35770 0.35824 0.35946 0.37247 Eigenvalues --- 0.40106 0.41003 0.41520 0.42319 0.42368 Eigenvalues --- 0.42945 0.43656 0.44353 0.45318 0.45452 Eigenvalues --- 0.46291 0.46511 0.46640 0.46973 0.47527 Eigenvalues --- 0.48139 0.48418 0.51508 0.51807 0.52232 Eigenvalues --- 0.53737 0.53871 0.54089 0.55563 0.56757 Eigenvalues --- 0.59630 0.63105 1.26214 RFO step: Lambda=-4.86044320D-04 EMin= 2.30204665D-03 Quartic linear search produced a step of -0.75077. Iteration 1 RMS(Cart)= 0.09181060 RMS(Int)= 0.00407092 Iteration 2 RMS(Cart)= 0.00659746 RMS(Int)= 0.00004308 Iteration 3 RMS(Cart)= 0.00003224 RMS(Int)= 0.00003968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35237 0.00114 0.00956 -0.00559 0.00397 3.35634 R2 3.17437 0.00375 0.01940 -0.00843 0.01096 3.18533 R3 2.55694 -0.00252 -0.01094 0.00555 -0.00538 2.55156 R4 2.59501 0.00273 -0.01385 0.01095 -0.00290 2.59211 R5 1.81977 0.00428 0.00632 -0.00112 0.00520 1.82497 R6 2.66461 -0.00138 0.00590 -0.00611 -0.00021 2.66440 R7 2.57088 -0.00079 -0.00072 -0.00039 -0.00109 2.56978 R8 2.50244 -0.00503 -0.00640 -0.00066 -0.00706 2.49538 R9 2.55643 -0.00315 0.00031 -0.00392 -0.00362 2.55281 R10 2.49495 0.00018 -0.00089 0.00064 -0.00024 2.49471 R11 2.53814 0.00354 0.00561 -0.00008 0.00551 2.54365 R12 2.72394 -0.00190 -0.00472 0.00089 -0.00383 2.72011 R13 2.53538 0.00159 -0.00500 0.00508 0.00008 2.53547 R14 2.52895 0.00058 0.00670 -0.00399 0.00271 2.53166 R15 2.19882 -0.00154 -0.00091 0.00003 -0.00088 2.19794 R16 2.04359 -0.00019 0.00026 -0.00075 -0.00048 2.04310 R17 2.03844 0.00051 0.00156 -0.00054 0.00101 2.03945 R18 2.92912 -0.00091 -0.00322 0.00152 -0.00170 2.92742 R19 2.05264 0.00165 0.00254 -0.00074 0.00181 2.05445 R20 2.06055 0.00155 0.00308 0.00027 0.00335 2.06389 R21 2.96484 0.00002 0.00035 -0.00318 -0.00283 2.96201 R22 2.78196 0.00381 0.00039 0.00197 0.00236 2.78432 R23 2.63781 0.00093 0.00084 0.00146 0.00234 2.64015 R24 2.63990 0.00208 -0.00005 -0.00114 -0.00123 2.63866 R25 2.62311 -0.00003 0.00134 -0.00097 0.00045 2.62356 R26 2.04618 0.00076 0.00114 -0.00045 0.00069 2.04687 R27 2.64789 -0.00412 0.00172 -0.00603 -0.00428 2.64361 R28 2.62055 -0.00183 -0.01591 0.00957 -0.00638 2.61417 R29 2.06042 0.00014 -0.00097 0.00079 -0.00019 2.06024 R30 2.58896 0.00094 -0.00739 0.00601 -0.00146 2.58750 R31 2.61049 0.00086 0.00565 -0.00290 0.00275 2.61324 R32 2.05118 -0.00272 -0.00121 -0.00033 -0.00154 2.04964 R33 2.65736 -0.00109 -0.01184 0.00705 -0.00480 2.65256 R34 2.04422 0.00039 0.00029 0.00047 0.00076 2.04498 R35 2.77687 -0.00014 0.00033 -0.00041 -0.00008 2.77679 R36 2.65133 -0.00094 -0.00112 -0.00028 -0.00140 2.64992 R37 2.65341 -0.00174 -0.00129 -0.00130 -0.00259 2.65082 R38 2.61927 0.00123 0.00007 0.00149 0.00156 2.62084 R39 2.04744 0.00097 0.00245 -0.00036 0.00209 2.04953 R40 2.65142 -0.00149 -0.00086 -0.00125 -0.00212 2.64931 R41 2.04820 0.00062 0.00163 -0.00026 0.00136 2.04956 R42 2.65212 -0.00083 -0.00121 -0.00018 -0.00139 2.65073 R43 2.69946 0.00134 0.00120 0.00092 0.00213 2.70159 R44 2.61650 0.00164 0.00117 0.00115 0.00232 2.61882 R45 2.04877 0.00046 0.00149 -0.00042 0.00107 2.04984 R46 2.04795 0.00067 0.00122 0.00015 0.00137 2.04932 A1 1.54844 0.00124 -0.00028 0.00297 0.00265 1.55108 A2 1.92268 -0.00359 -0.01794 0.00267 -0.01527 1.90741 A3 1.79239 -0.00233 -0.00123 -0.00782 -0.00904 1.78335 A4 1.79176 -0.00372 -0.00210 -0.00924 -0.01136 1.78040 A5 1.91591 0.00115 -0.00181 0.00546 0.00368 1.91959 A6 2.11953 -0.00322 -0.00814 -0.00139 -0.00945 2.11008 A7 2.24023 0.00206 0.00738 -0.00216 0.00534 2.24557 A8 1.94751 0.00254 0.00503 0.00160 0.00660 1.95411 A9 2.00204 0.00419 0.00341 0.01035 0.01378 2.01582 A10 2.15555 -0.00209 -0.00217 -0.00473 -0.00691 2.14864 A11 2.12552 -0.00210 -0.00122 -0.00563 -0.00685 2.11867 A12 1.92256 0.00071 0.00169 0.00126 0.00292 1.92548 A13 2.22535 -0.00125 -0.00380 -0.00183 -0.00561 2.21974 A14 2.13524 0.00054 0.00213 0.00056 0.00271 2.13795 A15 1.92725 0.00138 0.00433 -0.00072 0.00359 1.93084 A16 1.88920 -0.00084 -0.00435 -0.00412 -0.00849 1.88071 A17 1.91115 0.00005 0.00389 0.00126 0.00513 1.91627 A18 1.93995 -0.00149 -0.00700 -0.00130 -0.00830 1.93165 A19 1.88427 0.00038 0.00089 0.00405 0.00494 1.88922 A20 1.91199 0.00055 0.00240 0.00090 0.00332 1.91531 A21 1.82360 0.00502 0.00183 0.00119 0.00308 1.82669 A22 1.96656 -0.00385 -0.01388 0.00397 -0.00987 1.95670 A23 1.97413 -0.00530 -0.00903 -0.00470 -0.01369 1.96044 A24 1.91452 -0.00572 -0.00838 0.00185 -0.00645 1.90807 A25 1.93306 -0.00021 0.01830 -0.00761 0.01066 1.94372 A26 1.85311 0.00951 0.01088 0.00500 0.01589 1.86900 A27 2.08443 -0.01037 -0.00333 -0.00137 -0.00464 2.07979 A28 2.12821 0.01223 -0.00576 0.00867 0.00298 2.13120 A29 2.06791 -0.00195 0.00691 -0.00684 0.00017 2.06807 A30 2.07045 0.00198 0.00718 -0.00223 0.00515 2.07560 A31 2.13132 -0.00157 -0.00274 0.00281 0.00008 2.13140 A32 2.08045 -0.00039 -0.00546 -0.00006 -0.00552 2.07492 A33 2.06202 0.00093 0.00553 -0.00146 0.00398 2.06600 A34 2.09471 -0.00097 -0.00089 -0.00127 -0.00224 2.09247 A35 2.12609 0.00001 -0.00510 0.00253 -0.00249 2.12360 A36 2.08036 -0.00081 -0.02027 0.01235 -0.00791 2.07245 A37 2.06037 0.00043 0.01123 -0.00719 0.00406 2.06443 A38 2.14180 0.00038 0.00847 -0.00505 0.00345 2.14525 A39 2.07059 0.00318 0.04406 -0.02557 0.01831 2.08890 A40 2.04918 0.00620 0.01506 -0.00729 0.00781 2.05698 A41 2.08672 -0.00381 0.01778 -0.01307 0.00475 2.09147 A42 2.14709 -0.00247 -0.03389 0.02024 -0.01377 2.13331 A43 2.22455 -0.00276 0.00103 -0.00506 -0.00403 2.22052 A44 2.04732 0.00210 0.00184 -0.00025 0.00159 2.04890 A45 2.01124 0.00065 -0.00281 0.00533 0.00252 2.01376 A46 1.97591 -0.00269 -0.00441 -0.00196 -0.00639 1.96952 A47 2.19317 0.00055 0.00031 -0.00051 -0.00019 2.19298 A48 2.11178 0.00217 0.00467 0.00253 0.00721 2.11899 A49 1.95409 -0.00090 -0.00359 0.00063 -0.00300 1.95109 A50 2.09473 0.00127 0.00428 0.00061 0.00492 2.09965 A51 2.23428 -0.00037 -0.00085 -0.00102 -0.00184 2.23243 A52 1.99879 -0.00019 0.00319 -0.00312 0.00003 1.99882 A53 2.09995 -0.00020 -0.00567 0.00381 -0.00185 2.09809 A54 2.18438 0.00039 0.00248 -0.00080 0.00169 2.18606 A55 2.11477 0.00168 0.00443 0.00067 0.00510 2.11987 A56 2.08115 -0.00063 -0.00015 -0.00134 -0.00150 2.07966 A57 2.08726 -0.00104 -0.00427 0.00067 -0.00360 2.08366 A58 2.10109 0.00073 0.00281 -0.00043 0.00238 2.10347 A59 2.11168 -0.00084 -0.00446 0.00084 -0.00362 2.10806 A60 2.07037 0.00010 0.00163 -0.00040 0.00123 2.07159 A61 2.08433 0.00078 0.00285 -0.00033 0.00252 2.08686 A62 2.09824 0.00048 0.00272 0.00012 0.00284 2.10107 A63 2.10061 -0.00127 -0.00557 0.00021 -0.00536 2.09525 A64 2.10763 -0.00184 -0.00668 0.00072 -0.00596 2.10167 A65 2.08818 0.00055 0.00217 0.00003 0.00220 2.09038 A66 2.08738 0.00129 0.00451 -0.00075 0.00376 2.09114 A67 2.08132 0.00133 0.00489 -0.00044 0.00445 2.08577 A68 2.10046 -0.00136 -0.00579 0.00029 -0.00549 2.09496 A69 2.10141 0.00002 0.00090 0.00015 0.00105 2.10245 A70 2.10473 0.00003 0.00039 -0.00018 0.00021 2.10494 A71 2.08473 -0.00092 -0.00526 0.00077 -0.00449 2.08024 A72 2.09372 0.00089 0.00488 -0.00059 0.00428 2.09800 A73 3.13421 0.00069 0.00751 -0.00654 0.00097 3.13518 A74 3.14037 0.00006 0.00108 -0.00178 -0.00070 3.13967 D1 -0.00808 0.00003 -0.00410 0.01779 0.01367 0.00560 D2 3.06033 0.00053 0.00577 0.01890 0.02465 3.08498 D3 0.00339 -0.00008 0.00303 -0.01977 -0.01678 -0.01340 D4 3.13182 -0.00011 -0.00535 -0.00285 -0.00819 3.12363 D5 -2.91113 0.00254 0.01131 -0.00304 0.00828 -2.90286 D6 -0.83380 -0.00327 -0.00477 0.00202 -0.00273 -0.83653 D7 1.26817 0.00247 -0.00716 0.00806 0.00088 1.26904 D8 0.00374 0.00000 -0.00112 0.00426 0.00313 0.00687 D9 3.13251 0.00017 0.00144 0.00308 0.00452 3.13703 D10 -0.01100 0.00001 -0.00050 -0.00200 -0.00247 -0.01347 D11 3.13888 -0.00027 -0.00473 -0.00090 -0.00559 3.13329 D12 -0.01154 0.00001 -0.00235 0.00306 0.00068 -0.01085 D13 -3.03204 -0.00013 0.01549 -0.01210 0.00353 -3.02851 D14 0.00478 0.00001 0.00220 -0.00460 -0.00239 0.00239 D15 -3.12423 -0.00015 -0.00031 -0.00345 -0.00375 -3.12798 D16 0.01487 0.00003 0.00189 -0.00056 0.00134 0.01621 D17 -3.13450 0.00028 0.00586 -0.00160 0.00424 -3.13026 D18 3.02465 -0.00030 -0.01928 0.01608 -0.00311 3.02154 D19 -0.12471 -0.00005 -0.01531 0.01504 -0.00021 -0.12493 D20 1.77549 -0.00126 -0.03164 0.01075 -0.02089 1.75460 D21 -0.35172 0.00028 -0.02288 0.01544 -0.00745 -0.35918 D22 -2.43517 0.00008 -0.02543 0.01607 -0.00937 -2.44454 D23 -1.22064 -0.00124 -0.00899 -0.00805 -0.01703 -1.23766 D24 2.93534 0.00029 -0.00024 -0.00335 -0.00359 2.93175 D25 0.85189 0.00009 -0.00279 -0.00273 -0.00551 0.84638 D26 0.01058 0.00005 0.00404 -0.01036 -0.00634 0.00423 D27 -3.06165 -0.00036 -0.00516 -0.01128 -0.01647 -3.07813 D28 -0.00806 -0.00013 -0.00175 -0.00505 -0.00682 -0.01488 D29 -3.13761 -0.00003 -0.00228 0.00435 0.00204 -3.13557 D30 1.20463 0.00042 -0.00376 0.02793 0.02420 1.22882 D31 -0.90761 0.00505 0.01577 0.02160 0.03738 -0.87023 D32 -2.94749 -0.00299 -0.00340 0.01888 0.01545 -2.93204 D33 -2.98157 -0.00070 -0.01094 0.02143 0.01052 -2.97105 D34 1.18937 0.00392 0.00859 0.01510 0.02370 1.21308 D35 -0.85051 -0.00412 -0.01058 0.01238 0.00178 -0.84873 D36 -0.88419 -0.00068 -0.01162 0.02433 0.01273 -0.87146 D37 -2.99643 0.00395 0.00791 0.01801 0.02591 -2.97052 D38 1.24687 -0.00409 -0.01126 0.01529 0.00399 1.25086 D39 -0.19885 0.00214 0.10965 0.00931 0.11894 -0.07990 D40 3.02194 0.00374 0.13588 0.00277 0.13875 -3.12249 D41 1.82473 0.00239 0.09860 0.01436 0.11285 1.93757 D42 -1.23767 0.00399 0.12483 0.00782 0.13266 -1.10502 D43 -2.36897 0.00456 0.12220 0.00918 0.13133 -2.23765 D44 0.85181 0.00615 0.14844 0.00264 0.15114 1.00295 D45 0.13086 0.00154 0.00705 -0.01002 -0.00294 0.12792 D46 -3.02482 0.00171 0.01664 -0.00798 0.00867 -3.01615 D47 -1.90955 -0.00125 -0.00167 -0.00339 -0.00510 -1.91465 D48 1.21795 -0.00108 0.00792 -0.00136 0.00651 1.22446 D49 2.29629 0.00007 -0.00851 -0.00446 -0.01293 2.28335 D50 -0.85939 0.00024 0.00108 -0.00242 -0.00132 -0.86072 D51 -3.08422 -0.00012 0.01776 -0.00647 0.01126 -3.07296 D52 0.00968 0.00038 -0.00204 0.00636 0.00429 0.01397 D53 -0.01908 -0.00099 -0.00838 0.00054 -0.00769 -0.02678 D54 3.07482 -0.00049 -0.02817 0.01337 -0.01466 3.06016 D55 0.01171 0.00315 0.01321 0.00981 0.02308 0.03479 D56 3.13166 -0.00128 -0.01569 0.00299 -0.01266 3.11900 D57 -3.05141 0.00511 0.03984 0.00310 0.04298 -3.00844 D58 0.06854 0.00067 0.01094 -0.00372 0.00723 0.07577 D59 3.11441 0.00115 0.01106 0.01208 0.02318 3.13759 D60 -0.05627 0.00034 -0.00284 0.00442 0.00164 -0.05463 D61 0.01909 0.00071 0.03017 -0.00045 0.02978 0.04886 D62 3.13159 -0.00011 0.01627 -0.00811 0.00823 3.13983 D63 -3.08607 -0.00038 -0.00543 -0.01248 -0.01785 -3.10392 D64 0.09322 -0.00056 0.00755 -0.01546 -0.00787 0.08535 D65 0.08514 0.00042 0.00856 -0.00467 0.00391 0.08905 D66 -3.01875 0.00024 0.02154 -0.00766 0.01389 -3.00486 D67 -0.03612 -0.00063 -0.00525 0.00102 -0.00421 -0.04033 D68 3.06593 -0.00044 -0.01883 0.00412 -0.01468 3.05125 D69 3.07932 -0.00439 -0.03403 -0.00393 -0.03787 3.04146 D70 -0.04018 0.00002 -0.00439 0.00296 -0.00146 -0.04164 D71 0.08122 -0.00024 -0.00367 0.00060 -0.00306 0.07817 D72 -3.13885 0.00011 0.00661 0.00161 0.00823 -3.13061 D73 -3.04653 -0.00042 -0.01310 -0.00136 -0.01447 -3.06099 D74 0.01659 -0.00007 -0.00282 -0.00035 -0.00317 0.01341 D75 0.00186 0.00014 -0.00150 0.01895 0.01745 0.01930 D76 3.13073 0.00003 -0.00100 0.00906 0.00804 3.13877 D77 -3.12528 0.00015 0.00763 0.00034 0.00798 -3.11730 D78 0.00360 0.00005 0.00813 -0.00955 -0.00142 0.00218 D79 -2.97274 -0.00004 0.00040 -0.00517 -0.00477 -2.97751 D80 0.16785 -0.00009 0.00006 -0.00565 -0.00559 0.16226 D81 0.18226 0.00007 -0.00019 0.00530 0.00511 0.18737 D82 -2.96033 0.00003 -0.00053 0.00482 0.00429 -2.95604 D83 -3.13959 -0.00001 0.00207 -0.00153 0.00054 -3.13905 D84 0.01246 0.00006 0.00457 -0.00201 0.00256 0.01502 D85 0.00300 0.00004 0.00241 -0.00105 0.00135 0.00436 D86 -3.12813 0.00010 0.00490 -0.00153 0.00338 -3.12475 D87 3.13999 -0.00000 -0.00198 0.00104 -0.00094 3.13905 D88 0.00288 -0.00005 -0.00380 0.00169 -0.00212 0.00076 D89 -0.00258 -0.00005 -0.00231 0.00057 -0.00174 -0.00432 D90 -3.13970 -0.00009 -0.00413 0.00122 -0.00291 3.14057 D91 -0.00130 -0.00000 -0.00073 0.00062 -0.00011 -0.00140 D92 -3.13970 0.00003 0.00031 0.00047 0.00078 -3.13892 D93 3.13008 -0.00007 -0.00321 0.00110 -0.00211 3.12796 D94 -0.00833 -0.00004 -0.00218 0.00095 -0.00123 -0.00956 D95 -0.00085 -0.00002 -0.00108 0.00029 -0.00079 -0.00164 D96 3.14092 0.00002 0.00005 0.00053 0.00059 3.14150 D97 3.13754 -0.00005 -0.00210 0.00044 -0.00165 3.13589 D98 -0.00387 -0.00001 -0.00096 0.00068 -0.00028 -0.00415 D99 0.00127 0.00001 0.00117 -0.00076 0.00041 0.00168 D100 3.13958 0.00005 0.00201 -0.00039 0.00162 3.14120 D101 -3.14050 -0.00003 0.00004 -0.00100 -0.00097 -3.14146 D102 -0.00219 0.00000 0.00087 -0.00063 0.00024 -0.00195 D103 0.00046 0.00002 0.00054 0.00032 0.00086 0.00132 D104 3.13755 0.00006 0.00236 -0.00032 0.00203 3.13958 D105 -3.13785 -0.00001 -0.00029 -0.00005 -0.00034 -3.13818 D106 -0.00075 0.00003 0.00153 -0.00070 0.00083 0.00008 Item Value Threshold Converged? Maximum Force 0.012226 0.000002 NO RMS Force 0.002249 0.000001 NO Maximum Displacement 0.560723 0.000006 NO RMS Displacement 0.093526 0.000004 NO Predicted change in Energy=-6.587449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187492 5.334482 7.763561 2 9 0 -0.104389 7.394235 1.292126 3 9 0 2.996420 10.141037 4.834053 4 8 0 2.684291 5.899155 5.084102 5 1 0 1.735263 5.724113 5.047462 6 7 0 4.831739 6.218376 1.537984 7 7 0 4.834875 8.220315 2.600944 8 7 0 4.681324 7.209294 3.483646 9 7 0 1.882390 7.717702 8.779561 10 7 0 -0.077636 9.152816 15.981299 11 6 0 4.921646 7.572661 1.453862 12 6 0 4.669823 6.029962 2.834901 13 6 0 4.406173 7.474975 4.871319 14 6 0 2.898204 7.289878 5.173889 15 6 0 2.055899 8.085698 4.118418 16 6 0 1.298603 7.380318 3.179879 17 6 0 0.620301 8.087364 2.196287 18 6 0 0.624713 9.485868 2.161730 19 6 0 1.410890 10.171278 3.070478 20 6 0 2.125870 9.475937 4.008639 21 6 0 2.547216 7.825622 6.500800 22 6 0 2.193347 7.105312 7.626967 23 6 0 1.752313 5.494257 9.384164 24 6 0 1.645600 6.841159 9.764645 25 6 0 1.280691 7.317172 11.106072 26 6 0 1.217129 6.442978 12.200664 27 6 0 0.867593 6.912782 13.457869 28 6 0 0.577879 8.273370 13.632048 29 6 0 0.641728 9.157859 12.545227 30 6 0 0.992089 8.677047 11.293602 31 6 0 0.216995 8.762273 14.926089 32 1 0 5.065466 8.098089 0.519969 33 1 0 4.547366 5.087792 3.346818 34 1 0 1.263461 6.297840 3.164495 35 1 0 -0.028498 9.987015 1.447049 36 1 0 2.565820 8.902966 6.624868 37 1 0 1.587301 4.615904 9.994349 38 1 0 1.450852 5.390279 12.084588 39 1 0 0.821526 6.235124 14.303431 40 1 0 0.415950 10.209320 12.686986 41 1 0 1.043145 9.350451 10.445098 42 1 0 4.717475 8.495163 5.081647 43 1 0 4.968662 6.780763 5.499412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167620 0.000000 3 F 5.686770 5.450246 0.000000 4 O 2.783014 4.938733 4.260693 0.000000 5 H 2.780921 4.502908 4.598399 0.965730 0.000000 6 N 6.821373 5.080202 5.442401 4.157932 4.706262 7 N 6.479914 5.176074 3.472156 4.022296 4.671623 8 N 5.296395 5.266879 3.641101 2.875077 3.651104 9 N 2.608654 7.753297 4.762421 4.196018 4.233746 10 N 9.340326 14.794091 11.605494 11.703138 11.601354 11 C 7.231690 5.031801 4.661409 4.580941 5.146273 12 C 5.562135 5.199471 4.868041 3.003057 3.687900 13 C 4.227213 5.758673 3.016070 2.343793 3.198485 14 C 3.321910 4.908619 2.873020 1.409939 1.954491 15 C 4.568761 3.623934 2.370892 2.471516 2.557932 16 C 5.097618 2.352062 3.638741 2.782093 2.534079 17 C 6.405388 1.350226 4.101381 4.169866 3.867466 18 C 7.145403 2.379649 3.632568 5.064249 4.869453 19 C 6.784006 3.629129 2.371711 4.891550 4.877598 20 C 5.590607 4.084971 1.371685 3.776483 3.912533 21 C 2.815980 5.860665 2.888075 2.395223 2.681007 22 C 1.776100 6.744871 4.202490 2.856921 2.961655 23 C 1.685604 8.516945 6.621471 4.418491 4.342823 24 C 2.562822 8.669022 6.084788 4.886075 4.848469 25 C 3.990705 9.911505 7.089158 6.343894 6.281022 26 C 4.675281 11.029393 8.432584 7.286547 7.207880 27 C 6.054609 12.214002 9.451123 8.628313 8.538192 28 C 6.757740 12.389998 9.313551 9.118182 9.029583 29 C 6.314422 11.414874 8.122402 8.394021 8.318829 30 C 5.006287 10.142850 6.919999 7.009859 6.948842 31 C 8.181345 13.706194 10.558190 10.542755 10.446187 32 H 8.269818 5.274375 5.202490 5.597912 6.101164 33 H 5.013729 5.583929 5.491136 2.673484 3.347389 34 H 4.788872 2.564930 4.534394 2.421280 2.024184 35 H 8.151994 2.598513 4.543748 6.107207 5.852022 36 H 3.764815 6.151782 2.219291 3.377999 3.644605 37 H 2.419297 9.290297 7.690342 5.192364 5.071658 38 H 4.383722 11.086562 8.805040 7.126508 7.050778 39 H 6.741432 13.095607 10.471649 9.411630 9.314988 40 H 7.151400 11.748970 8.266320 9.029215 8.956562 41 H 4.962678 9.429767 5.993674 6.583697 6.539406 42 H 4.856273 6.230801 2.394208 3.297439 4.071054 43 H 3.866912 6.619173 3.952706 2.483559 3.431565 6 7 8 9 10 6 N 0.000000 7 N 2.266639 0.000000 8 N 2.188640 1.350890 0.000000 9 N 7.961600 6.866228 6.011591 0.000000 10 N 15.534551 14.284125 13.513560 7.600414 0.000000 11 C 1.359870 1.320144 2.076009 7.932463 15.444615 12 C 1.320497 2.208987 1.346041 6.779176 14.321954 13 C 3.587655 2.427739 1.439420 4.658622 12.097577 14 C 4.255171 3.352082 2.458238 3.770382 11.363374 15 C 4.225023 3.169156 2.839696 4.678865 12.100358 16 C 4.065585 3.680486 3.400636 5.640131 12.996620 17 C 4.654319 4.236042 4.349737 6.713347 13.843730 18 C 5.363267 4.418144 4.835943 6.964470 13.841412 19 C 5.447585 3.968676 4.431681 6.231852 13.036191 20 C 4.902813 3.301045 3.455957 5.090419 12.178030 21 C 5.694895 4.538506 3.746665 2.376214 9.926286 22 C 6.695035 5.786347 4.834041 1.341711 8.896320 23 C 8.459892 7.933830 6.807097 2.307850 7.762471 24 C 8.844055 7.961919 6.985849 1.339697 6.852743 25 C 10.264775 9.262024 8.347294 2.436210 5.383538 26 C 11.260933 10.411611 9.411392 3.710989 4.828337 27 C 12.580950 11.632789 10.682583 4.854304 3.504128 28 C 12.984018 11.824131 10.998208 5.055408 2.592703 29 C 12.139035 10.832831 10.110761 4.218239 3.510570 30 C 10.768476 9.515141 8.761288 2.834322 4.831684 31 C 14.387795 13.172992 12.380286 6.453253 1.163100 32 H 2.150419 2.097277 3.117836 8.859883 16.328401 33 H 2.151969 3.232907 2.130126 6.597970 14.055076 34 H 3.922304 4.094935 3.551675 5.824778 13.199238 35 H 6.150838 5.301424 5.834885 7.909931 14.558253 36 H 6.182056 4.669753 4.148634 2.552377 9.725898 37 H 9.198066 8.843130 7.660803 3.344239 7.694099 38 H 11.106169 10.459455 9.365947 4.065258 5.628261 39 H 13.380535 12.529810 11.528867 5.816924 3.483772 40 H 12.638318 11.189785 10.578045 4.860718 3.494614 41 H 10.173496 8.785509 8.141419 2.478753 5.651967 42 H 4.213593 2.498642 2.051432 4.724058 11.925939 43 H 4.003491 3.239031 2.080748 4.600251 11.872731 11 12 13 14 15 11 C 0.000000 12 C 2.085810 0.000000 13 C 3.457494 2.510891 0.000000 14 C 4.244158 3.193256 1.549123 0.000000 15 C 3.946589 3.564557 2.542367 1.567426 0.000000 16 C 4.017781 3.647958 3.539339 2.557924 1.397109 17 C 4.395188 4.586868 4.675858 3.832876 2.399070 18 C 4.756581 5.362776 5.068037 4.366261 2.799535 19 C 4.657431 5.275097 4.414159 3.865089 2.421541 20 C 4.238597 4.441183 3.154021 2.594834 1.396321 21 C 5.583322 4.600942 2.496775 1.473400 2.446380 22 C 6.765298 5.500291 3.553428 2.559000 3.645540 23 C 8.789432 7.189693 5.597499 4.718447 5.876718 24 C 8.963073 7.604296 5.653948 4.779687 5.796301 25 C 10.319253 9.030802 6.976080 6.148812 7.072403 26 C 11.423370 9.990455 8.059425 7.274532 8.290040 27 C 12.687275 11.317410 9.304109 8.537558 9.487525 28 C 12.948649 11.762451 9.593938 8.825623 9.629585 29 C 11.993703 10.968123 8.711602 7.932066 8.611650 30 C 10.652773 9.595958 7.372020 6.558079 7.277682 31 C 14.319560 13.171561 10.968352 10.220677 10.983855 32 H 1.081164 3.129312 4.444905 5.197038 4.691107 33 H 3.146099 1.079230 2.835962 3.302590 3.973690 34 H 4.234826 3.432739 3.765041 2.773840 2.175859 35 H 5.507547 6.297510 6.140218 5.452474 3.885348 36 H 5.836003 5.200465 2.915647 2.194966 2.685189 37 H 9.633285 7.922070 6.508899 5.666166 6.840001 38 H 11.393925 9.814666 8.069147 7.311707 8.431561 39 H 13.554017 12.098704 10.166202 9.421976 10.425103 40 H 12.386942 11.516338 9.191473 8.433941 8.978840 41 H 9.952167 9.060548 6.774539 5.955909 6.530861 42 H 3.748802 3.335769 1.087166 2.184255 2.859975 43 H 4.122594 2.784353 1.092166 2.156840 3.477670 16 17 18 19 20 16 C 0.000000 17 C 1.388330 0.000000 18 C 2.433946 1.398938 0.000000 19 C 2.795359 2.394148 1.383360 0.000000 20 C 2.400590 2.734867 2.380052 1.369249 0.000000 21 C 3.575730 4.723383 5.027918 4.308184 3.018599 22 C 4.544534 5.738570 6.164128 5.547430 4.326282 23 C 6.500480 7.724716 8.328745 7.864714 6.699970 24 C 6.615908 7.738496 8.114247 7.480418 6.348568 25 C 7.926465 8.967362 9.226852 8.528402 7.466468 26 C 9.069719 10.156169 10.506680 9.863978 8.782592 27 C 10.297642 11.325371 11.588033 10.900039 9.871219 28 C 10.514981 11.437353 11.534320 10.763026 9.821020 29 C 9.555149 10.404181 10.388690 9.559785 8.670477 30 C 8.222406 9.123985 9.174979 8.368267 7.415819 31 C 11.876578 12.754059 12.791351 11.998591 11.106026 32 H 4.666859 4.750752 4.933720 4.915194 4.765555 33 H 3.979699 5.073755 6.011215 5.979605 5.055439 34 H 1.083158 2.133888 3.402508 3.877383 3.399505 35 H 3.399818 2.142656 1.090230 2.177456 3.385889 36 H 3.973946 4.905363 4.901762 3.946665 2.714130 37 H 7.359506 8.590454 9.273243 8.878811 7.729081 38 H 9.125638 10.283121 10.766589 10.203613 9.075747 39 H 11.192519 12.249662 12.570877 11.917209 10.871380 40 H 9.958284 10.705103 10.552155 9.667915 8.875549 41 H 7.531937 8.355661 8.295034 7.429267 6.528096 42 H 4.067958 5.027767 5.124267 4.217542 2.971477 43 H 4.382811 5.614810 6.109632 5.482067 4.191400 21 22 23 24 25 21 C 0.000000 22 C 1.382867 0.000000 23 C 3.792219 2.424407 0.000000 24 C 3.526296 2.222492 1.403673 0.000000 25 C 4.803242 3.603054 2.551551 1.469413 0.000000 26 C 6.014091 4.723388 3.019796 2.505259 1.402279 27 C 7.214930 5.982817 4.403409 3.774960 2.421803 28 C 7.411711 6.327329 5.210305 4.260054 2.790844 29 C 6.476175 5.550653 4.964645 3.755861 2.422306 30 C 5.110215 4.166244 3.788673 2.476948 1.402753 31 C 8.791629 7.741361 6.614383 5.689648 4.220461 32 H 6.495087 7.729431 9.814830 9.936770 11.269425 33 H 4.630757 5.285023 6.665364 7.258308 8.709037 34 H 3.887554 4.629293 6.290390 6.633491 8.006746 35 H 6.070117 7.171624 9.292683 9.048835 10.106372 36 H 1.084625 2.091531 4.460360 3.867306 4.924174 37 H 4.840311 3.488401 1.082154 2.237839 2.937140 38 H 6.189636 4.833530 2.719187 2.743194 2.167802 39 H 8.147928 6.871265 5.061070 4.652628 3.406576 40 H 6.963707 6.196596 5.909849 4.625649 3.407577 41 H 4.488298 3.782258 4.061863 2.668804 2.151171 42 H 2.678116 3.844680 6.025718 5.839745 7.035115 43 H 2.820977 3.512008 5.204930 5.407273 6.732274 26 27 28 29 30 26 C 0.000000 27 C 1.386886 0.000000 28 C 2.409945 1.401953 0.000000 29 C 2.796495 2.433989 1.402704 0.000000 30 C 2.421666 2.795027 2.408911 1.385820 0.000000 31 C 3.715822 2.449402 1.429617 2.450589 3.715238 32 H 12.409179 13.653437 13.859862 12.856881 11.532509 33 H 9.556024 10.913508 11.475656 10.790281 9.416694 34 H 9.037453 10.319321 10.674380 9.826718 8.474470 35 H 11.390874 12.430353 12.319840 11.149271 9.985601 36 H 6.241795 7.316741 7.310873 6.230389 4.932012 37 H 2.888435 4.217771 5.256314 5.294378 4.305254 38 H 1.084562 2.131691 3.386580 3.880918 3.411592 39 H 2.149728 1.084582 2.159760 3.415551 3.879580 40 H 3.881202 3.415466 2.160386 1.084731 2.149725 41 H 3.400836 3.879412 3.396061 2.146805 1.084454 42 H 8.194162 9.353428 9.502358 8.529708 7.245687 43 H 7.687320 8.953951 9.361977 8.603282 7.278851 31 32 33 34 35 31 C 0.000000 32 H 15.214634 0.000000 33 H 12.897032 4.161898 0.000000 34 H 12.062487 4.968869 3.504495 0.000000 35 H 13.536793 5.511441 6.967786 4.269519 0.000000 36 H 8.628269 6.645740 5.406264 4.522942 5.891982 37 H 6.587274 10.676475 7.292073 7.041355 10.223305 38 H 4.578960 12.415235 9.275155 8.968100 11.682281 39 H 2.672012 14.541853 11.629514 11.147875 13.419604 40 H 2.673407 13.195135 11.425295 10.329365 11.250917 41 H 4.594318 10.782192 8.990851 7.897730 9.083970 42 H 10.827682 4.592131 3.827368 4.520389 6.161183 43 H 10.740901 5.151657 2.770794 4.406083 7.188415 36 37 38 39 40 36 H 0.000000 37 H 5.539838 0.000000 38 H 6.587159 2.233243 0.000000 39 H 8.313860 4.666526 2.456233 0.000000 40 H 6.563366 6.317330 4.965588 4.309480 0.000000 41 H 4.136778 4.786984 4.305475 4.963981 2.481349 42 H 2.679078 6.998663 8.327803 10.262918 8.904080 43 H 3.397654 6.026996 7.594272 9.747164 9.172972 41 42 43 41 H 0.000000 42 H 6.557349 0.000000 43 H 6.817096 1.782356 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3390706 0.0578672 0.0550641 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3909054313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3461181227 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-7406.chk" B after Tr= 0.035762 -0.016379 0.010963 Rot= 0.999999 0.000246 -0.000223 -0.001529 Ang= 0.18 deg. B after Tr= 0.012767 -0.019566 0.011754 Rot= 1.000000 0.000635 -0.000276 -0.000272 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2890 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 937 571. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00925 SCF Done: E(RAPFD) = -1753.58798034 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.000964559 -0.000504827 -0.000516354 2 9 0.000424564 0.000674370 0.000545681 3 9 0.000398373 -0.000772589 0.001015504 4 8 0.001261633 -0.000313344 -0.000610494 5 1 -0.001356987 0.000227367 -0.000460351 6 7 -0.000480463 0.001344181 0.000951920 7 7 -0.000400403 -0.001452565 -0.000552569 8 7 -0.000120420 -0.000287958 0.002257156 9 7 -0.000285784 -0.000679816 0.000501946 10 7 0.000163402 0.000075516 -0.000543475 11 6 0.000671906 0.000614649 -0.002109964 12 6 0.000461364 -0.000176705 -0.000094291 13 6 -0.000111046 0.000121079 -0.000925418 14 6 0.000118690 0.001509965 -0.001028270 15 6 0.000371676 -0.000556455 0.000897974 16 6 -0.000354651 0.000038008 0.000516231 17 6 -0.000320453 -0.000146530 -0.000344320 18 6 0.000164767 0.000134141 -0.000082144 19 6 -0.000484453 -0.001371162 -0.000305366 20 6 0.000379634 -0.000063056 -0.000399655 21 6 -0.000325952 0.000195990 0.000692777 22 6 0.000941919 0.000917320 -0.000144870 23 6 0.001025034 0.000052184 0.001181155 24 6 -0.000812515 0.000201698 -0.000654343 25 6 0.000091189 -0.000342553 -0.000150959 26 6 -0.000160079 0.000653696 0.000088569 27 6 0.000056631 0.000218404 -0.000594498 28 6 -0.000066377 0.000498717 0.000174460 29 6 0.000200684 -0.000806930 -0.000179359 30 6 -0.000050760 0.000083108 0.000145231 31 6 -0.000244243 -0.000304252 0.000904287 32 1 0.000051692 0.000101774 -0.000287566 33 1 -0.000191939 -0.000271447 0.000132941 34 1 0.000216273 -0.000235127 -0.000293909 35 1 0.000003313 0.000087490 -0.000019629 36 1 -0.000115966 0.000211604 -0.000187560 37 1 -0.000080292 0.000089186 0.000275193 38 1 0.000142321 -0.000266316 -0.000127750 39 1 -0.000054159 0.000020463 0.000252157 40 1 -0.000062815 0.000144716 0.000176050 41 1 0.000106444 -0.000071438 -0.000231183 42 1 -0.000184845 0.000578491 -0.000123725 43 1 -0.000022348 -0.000171047 0.000258791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257156 RMS 0.000589045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002585475 RMS 0.000514534 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= -3.10D-04 DEPred=-6.59D-04 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.59D-01 DXMaxT set to 2.36D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00877 0.01142 0.01166 0.01202 Eigenvalues --- 0.01411 0.01495 0.01572 0.01603 0.01662 Eigenvalues --- 0.01690 0.01790 0.01801 0.01830 0.01951 Eigenvalues --- 0.02040 0.02064 0.02065 0.02111 0.02124 Eigenvalues --- 0.02132 0.02164 0.02166 0.02167 0.02188 Eigenvalues --- 0.02197 0.02200 0.02222 0.02237 0.02255 Eigenvalues --- 0.02269 0.02319 0.02445 0.02472 0.02517 Eigenvalues --- 0.02560 0.03027 0.04561 0.05508 0.06465 Eigenvalues --- 0.07112 0.07451 0.09225 0.11522 0.12650 Eigenvalues --- 0.15987 0.15991 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16146 Eigenvalues --- 0.16306 0.17206 0.19450 0.22003 0.22046 Eigenvalues --- 0.22212 0.22988 0.23455 0.23580 0.23690 Eigenvalues --- 0.23800 0.24104 0.24703 0.24857 0.24948 Eigenvalues --- 0.24971 0.24995 0.24998 0.24999 0.25326 Eigenvalues --- 0.26680 0.27232 0.27915 0.28502 0.34194 Eigenvalues --- 0.34392 0.34891 0.34985 0.35129 0.35260 Eigenvalues --- 0.35301 0.35316 0.35379 0.35528 0.35725 Eigenvalues --- 0.35759 0.35798 0.35904 0.36119 0.38376 Eigenvalues --- 0.40125 0.41008 0.41540 0.42155 0.42321 Eigenvalues --- 0.43598 0.43934 0.44380 0.45324 0.45492 Eigenvalues --- 0.46389 0.46518 0.46609 0.47077 0.48059 Eigenvalues --- 0.48116 0.49031 0.51486 0.52003 0.52086 Eigenvalues --- 0.53854 0.53868 0.54120 0.55539 0.57029 Eigenvalues --- 0.59585 0.63276 1.26244 RFO step: Lambda=-1.86103662D-04 EMin= 2.39745971D-03 Quartic linear search produced a step of -0.25112. Iteration 1 RMS(Cart)= 0.02520598 RMS(Int)= 0.00016686 Iteration 2 RMS(Cart)= 0.00033350 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35634 0.00072 0.00220 -0.00112 0.00108 3.35742 R2 3.18533 0.00091 0.00373 -0.00293 0.00080 3.18613 R3 2.55156 -0.00094 -0.00231 0.00189 -0.00042 2.55114 R4 2.59211 0.00049 -0.00390 0.00610 0.00219 2.59430 R5 1.82497 0.00131 0.00081 0.00081 0.00162 1.82659 R6 2.66440 0.00017 0.00203 -0.00270 -0.00067 2.66373 R7 2.56978 -0.00049 0.00003 -0.00077 -0.00074 2.56904 R8 2.49538 0.00055 -0.00037 0.00063 0.00026 2.49564 R9 2.55281 0.00090 0.00101 -0.00057 0.00044 2.55326 R10 2.49471 0.00023 -0.00024 0.00058 0.00034 2.49506 R11 2.54365 -0.00005 0.00049 -0.00040 0.00009 2.54374 R12 2.72011 -0.00027 -0.00062 0.00020 -0.00042 2.71969 R13 2.53547 0.00011 -0.00169 0.00257 0.00087 2.53634 R14 2.53166 -0.00051 0.00156 -0.00275 -0.00118 2.53048 R15 2.19794 -0.00051 -0.00008 -0.00021 -0.00029 2.19765 R16 2.04310 0.00030 0.00021 0.00023 0.00044 2.04355 R17 2.03945 0.00032 0.00027 0.00028 0.00055 2.04000 R18 2.92742 -0.00017 -0.00065 0.00042 -0.00023 2.92719 R19 2.05445 0.00047 0.00040 0.00044 0.00083 2.05528 R20 2.06389 0.00025 0.00019 0.00042 0.00062 2.06451 R21 2.96201 -0.00259 0.00083 -0.00799 -0.00717 2.95484 R22 2.78432 0.00122 -0.00046 0.00313 0.00267 2.78699 R23 2.64015 -0.00005 -0.00031 0.00054 0.00024 2.64039 R24 2.63866 -0.00173 0.00029 -0.00307 -0.00278 2.63588 R25 2.62356 0.00020 0.00033 -0.00010 0.00025 2.62382 R26 2.04687 0.00023 0.00021 0.00018 0.00039 2.04726 R27 2.64361 -0.00026 0.00165 -0.00299 -0.00133 2.64228 R28 2.61417 -0.00052 -0.00372 0.00429 0.00056 2.61473 R29 2.06024 0.00005 -0.00028 0.00049 0.00021 2.06045 R30 2.58750 -0.00026 -0.00211 0.00256 0.00044 2.58795 R31 2.61324 0.00047 0.00120 -0.00090 0.00030 2.61354 R32 2.04964 0.00019 -0.00002 0.00027 0.00026 2.04990 R33 2.65256 -0.00037 -0.00275 0.00315 0.00040 2.65295 R34 2.04498 0.00009 -0.00009 0.00036 0.00027 2.04525 R35 2.77679 -0.00014 0.00013 -0.00045 -0.00032 2.77646 R36 2.64992 -0.00028 -0.00002 -0.00048 -0.00050 2.64942 R37 2.65082 -0.00014 0.00022 -0.00068 -0.00046 2.65036 R38 2.62084 -0.00000 -0.00037 0.00062 0.00026 2.62109 R39 2.04953 0.00030 0.00030 0.00028 0.00058 2.05010 R40 2.64931 -0.00018 0.00024 -0.00077 -0.00052 2.64878 R41 2.04956 0.00019 0.00020 0.00015 0.00035 2.04991 R42 2.65073 -0.00016 -0.00006 -0.00024 -0.00030 2.65043 R43 2.70159 0.00027 -0.00013 0.00077 0.00064 2.70222 R44 2.61882 0.00012 -0.00019 0.00061 0.00042 2.61924 R45 2.04984 0.00018 0.00023 0.00007 0.00030 2.05015 R46 2.04932 0.00014 0.00006 0.00027 0.00033 2.04965 A1 1.55108 0.00013 -0.00076 0.00198 0.00115 1.55223 A2 1.90741 -0.00082 -0.00217 -0.00129 -0.00346 1.90396 A3 1.78335 0.00136 0.00186 0.00036 0.00222 1.78557 A4 1.78040 0.00156 0.00215 0.00069 0.00283 1.78323 A5 1.91959 -0.00106 -0.00153 -0.00029 -0.00181 1.91778 A6 2.11008 0.00051 -0.00035 0.00101 0.00069 2.11077 A7 2.24557 0.00054 0.00113 -0.00009 0.00107 2.24664 A8 1.95411 0.00068 0.00003 0.00201 0.00200 1.95611 A9 2.01582 -0.00168 -0.00232 -0.00071 -0.00304 2.01278 A10 2.14864 0.00079 0.00101 0.00038 0.00138 2.15002 A11 2.11867 0.00089 0.00131 0.00039 0.00170 2.12037 A12 1.92548 -0.00018 -0.00017 -0.00001 -0.00019 1.92530 A13 2.21974 0.00009 0.00014 -0.00035 -0.00021 2.21953 A14 2.13795 0.00009 0.00003 0.00038 0.00041 2.13836 A15 1.93084 0.00009 0.00055 -0.00052 0.00003 1.93087 A16 1.88071 0.00006 0.00068 -0.00114 -0.00047 1.88024 A17 1.91627 0.00000 0.00001 0.00050 0.00051 1.91678 A18 1.93165 -0.00020 -0.00026 -0.00145 -0.00170 1.92995 A19 1.88922 -0.00011 -0.00094 0.00103 0.00008 1.88930 A20 1.91531 0.00016 -0.00003 0.00161 0.00158 1.91689 A21 1.82669 0.00013 -0.00016 0.00248 0.00232 1.82901 A22 1.95670 -0.00031 -0.00217 0.00015 -0.00201 1.95468 A23 1.96044 0.00069 0.00042 0.00456 0.00499 1.96543 A24 1.90807 -0.00020 -0.00118 -0.00209 -0.00328 1.90480 A25 1.94372 -0.00000 0.00344 -0.00385 -0.00041 1.94331 A26 1.86900 -0.00032 -0.00035 -0.00143 -0.00179 1.86721 A27 2.07979 0.00170 0.00005 0.00403 0.00408 2.08387 A28 2.13120 -0.00237 -0.00268 -0.00241 -0.00508 2.12612 A29 2.06807 0.00067 0.00227 -0.00168 0.00060 2.06867 A30 2.07560 -0.00056 0.00111 -0.00278 -0.00164 2.07396 A31 2.13140 0.00038 -0.00094 0.00235 0.00141 2.13281 A32 2.07492 0.00017 -0.00044 0.00041 -0.00003 2.07490 A33 2.06600 0.00026 0.00085 -0.00041 0.00043 2.06643 A34 2.09247 -0.00030 0.00027 -0.00149 -0.00123 2.09124 A35 2.12360 0.00004 -0.00108 0.00187 0.00081 2.12441 A36 2.07245 -0.00026 -0.00479 0.00581 0.00102 2.07347 A37 2.06443 0.00020 0.00274 -0.00311 -0.00037 2.06406 A38 2.14525 0.00006 0.00197 -0.00265 -0.00068 2.14457 A39 2.08890 0.00037 0.01014 -0.01264 -0.00253 2.08637 A40 2.05698 -0.00143 0.00308 -0.00760 -0.00451 2.05247 A41 2.09147 0.00169 0.00475 -0.00191 0.00285 2.09432 A42 2.13331 -0.00025 -0.00788 0.00974 0.00184 2.13516 A43 2.22052 0.00182 0.00136 0.00329 0.00465 2.22517 A44 2.04890 -0.00108 0.00022 -0.00369 -0.00348 2.04543 A45 2.01376 -0.00073 -0.00157 0.00040 -0.00117 2.01259 A46 1.96952 -0.00071 0.00013 -0.00241 -0.00232 1.96720 A47 2.19298 0.00126 0.00015 0.00327 0.00343 2.19641 A48 2.11899 -0.00054 -0.00025 -0.00055 -0.00079 2.11820 A49 1.95109 -0.00029 -0.00045 -0.00031 -0.00082 1.95026 A50 2.09965 0.00044 0.00020 0.00156 0.00175 2.10141 A51 2.23243 -0.00015 0.00018 -0.00130 -0.00113 2.23130 A52 1.99882 0.00020 0.00106 -0.00101 0.00001 1.99883 A53 2.09809 -0.00016 -0.00143 0.00160 0.00018 2.09827 A54 2.18606 -0.00003 0.00041 -0.00048 -0.00007 2.18600 A55 2.11987 0.00023 0.00020 0.00067 0.00087 2.12074 A56 2.07966 -0.00004 0.00032 -0.00066 -0.00033 2.07932 A57 2.08366 -0.00019 -0.00053 -0.00001 -0.00054 2.08312 A58 2.10347 0.00014 0.00034 0.00003 0.00037 2.10384 A59 2.10806 -0.00018 -0.00058 -0.00006 -0.00064 2.10742 A60 2.07159 0.00004 0.00024 0.00003 0.00026 2.07186 A61 2.08686 0.00021 0.00032 0.00027 0.00059 2.08744 A62 2.10107 0.00008 0.00020 0.00040 0.00059 2.10167 A63 2.09525 -0.00029 -0.00052 -0.00066 -0.00118 2.09407 A64 2.10167 -0.00042 -0.00074 -0.00051 -0.00125 2.10042 A65 2.09038 0.00004 0.00017 0.00002 0.00019 2.09057 A66 2.09114 0.00039 0.00056 0.00049 0.00105 2.09219 A67 2.08577 0.00030 0.00052 0.00045 0.00096 2.08673 A68 2.09496 -0.00031 -0.00056 -0.00068 -0.00124 2.09372 A69 2.10245 0.00001 0.00004 0.00024 0.00027 2.10273 A70 2.10494 -0.00004 0.00008 -0.00022 -0.00014 2.10480 A71 2.08024 -0.00020 -0.00063 -0.00026 -0.00089 2.07935 A72 2.09800 0.00024 0.00055 0.00048 0.00103 2.09903 A73 3.13518 0.00056 0.00227 0.01900 0.02127 3.15645 A74 3.13967 0.00011 0.00054 0.00342 0.00395 3.14362 D1 0.00560 -0.00056 -0.00480 -0.01534 -0.02014 -0.01454 D2 3.08498 -0.00038 -0.00426 -0.00980 -0.01405 3.07092 D3 -0.01340 0.00060 0.00523 0.01619 0.02143 0.00803 D4 3.12363 0.00013 0.00027 0.00532 0.00558 3.12921 D5 -2.90286 0.00051 0.00170 0.01230 0.01401 -2.88884 D6 -0.83653 0.00019 -0.00091 0.01136 0.01045 -0.82608 D7 1.26904 0.00005 -0.00261 0.01288 0.01026 1.27930 D8 0.00687 -0.00024 -0.00116 -0.00477 -0.00593 0.00095 D9 3.13703 -0.00004 -0.00065 0.00050 -0.00015 3.13688 D10 -0.01347 0.00018 0.00045 0.00367 0.00413 -0.00934 D11 3.13329 -0.00005 -0.00018 -0.00157 -0.00174 3.13155 D12 -0.01085 -0.00006 -0.00096 -0.00117 -0.00214 -0.01299 D13 -3.02851 -0.00006 0.00429 -0.00610 -0.00179 -3.03030 D14 0.00239 0.00020 0.00134 0.00375 0.00509 0.00748 D15 -3.12798 -0.00001 0.00084 -0.00141 -0.00057 -3.12856 D16 0.01621 -0.00010 0.00030 -0.00172 -0.00141 0.01479 D17 -3.13026 0.00012 0.00089 0.00323 0.00413 -3.12613 D18 3.02154 -0.00012 -0.00567 0.00380 -0.00186 3.01968 D19 -0.12493 0.00010 -0.00507 0.00875 0.00369 -0.12124 D20 1.75460 -0.00008 -0.00534 0.00436 -0.00097 1.75363 D21 -0.35918 0.00007 -0.00578 0.00717 0.00139 -0.35779 D22 -2.44454 -0.00016 -0.00615 0.00563 -0.00052 -2.44507 D23 -1.23766 0.00004 0.00127 -0.00159 -0.00032 -1.23799 D24 2.93175 0.00020 0.00082 0.00122 0.00204 2.93379 D25 0.84638 -0.00004 0.00045 -0.00032 0.00013 0.84651 D26 0.00423 0.00035 0.00294 0.00996 0.01289 0.01712 D27 -3.07813 0.00010 0.00241 0.00453 0.00694 -3.07118 D28 -0.01488 0.00011 0.00113 0.00264 0.00376 -0.01112 D29 -3.13557 -0.00009 -0.00128 -0.00268 -0.00397 -3.13953 D30 1.22882 -0.00057 -0.00733 -0.02673 -0.03406 1.19477 D31 -0.87023 -0.00018 -0.00411 -0.02722 -0.03133 -0.90156 D32 -2.93204 0.00035 -0.00502 -0.02180 -0.02682 -2.95886 D33 -2.97105 -0.00056 -0.00630 -0.02942 -0.03572 -3.00677 D34 1.21308 -0.00017 -0.00308 -0.02991 -0.03299 1.18009 D35 -0.84873 0.00035 -0.00399 -0.02449 -0.02848 -0.87721 D36 -0.87146 -0.00055 -0.00708 -0.02767 -0.03475 -0.90621 D37 -2.97052 -0.00016 -0.00386 -0.02816 -0.03202 -3.00254 D38 1.25086 0.00036 -0.00477 -0.02274 -0.02751 1.22334 D39 -0.07990 0.00013 0.00681 0.00255 0.00934 -0.07056 D40 -3.12249 0.00019 0.01061 0.00334 0.01396 -3.10854 D41 1.93757 -0.00001 0.00464 0.00438 0.00900 1.94658 D42 -1.10502 0.00005 0.00844 0.00517 0.01362 -1.09140 D43 -2.23765 -0.00031 0.00790 -0.00228 0.00561 -2.23203 D44 1.00295 -0.00026 0.01170 -0.00148 0.01022 1.01317 D45 0.12792 0.00037 0.00310 0.00409 0.00718 0.13510 D46 -3.01615 0.00035 0.00339 0.00372 0.00711 -3.00904 D47 -1.91465 -0.00025 0.00072 0.00055 0.00127 -1.91338 D48 1.22446 -0.00026 0.00102 0.00018 0.00120 1.22566 D49 2.28335 0.00020 0.00040 0.00620 0.00660 2.28995 D50 -0.86072 0.00018 0.00069 0.00583 0.00653 -0.85419 D51 -3.07296 0.00024 0.00311 0.00175 0.00487 -3.06809 D52 0.01397 -0.00000 -0.00176 0.00139 -0.00037 0.01360 D53 -0.02678 0.00001 -0.00087 0.00093 0.00008 -0.02670 D54 3.06016 -0.00024 -0.00574 0.00056 -0.00517 3.05499 D55 0.03479 -0.00027 -0.00138 -0.00662 -0.00798 0.02681 D56 3.11900 -0.00001 -0.00207 -0.00206 -0.00411 3.11488 D57 -3.00844 -0.00027 0.00253 -0.00614 -0.00360 -3.01204 D58 0.07577 -0.00001 0.00185 -0.00158 0.00026 0.07603 D59 3.13759 -0.00006 -0.00212 0.00291 0.00080 3.13838 D60 -0.05463 0.00001 -0.00136 0.00218 0.00083 -0.05381 D61 0.04886 0.00017 0.00262 0.00320 0.00582 0.05468 D62 3.13983 0.00023 0.00338 0.00247 0.00585 -3.13751 D63 -3.10392 0.00002 0.00267 -0.00452 -0.00185 -3.10577 D64 0.08535 0.00005 0.00450 -0.00554 -0.00103 0.08432 D65 0.08905 -0.00007 0.00188 -0.00381 -0.00193 0.08713 D66 -3.00486 -0.00004 0.00372 -0.00482 -0.00111 -3.00597 D67 -0.04033 0.00007 -0.00070 0.00289 0.00219 -0.03813 D68 3.05125 0.00004 -0.00261 0.00396 0.00134 3.05259 D69 3.04146 0.00015 -0.00187 0.00418 0.00232 3.04378 D70 -0.04164 -0.00002 -0.00110 -0.00030 -0.00140 -0.04304 D71 0.07817 -0.00015 -0.00046 -0.00407 -0.00453 0.07364 D72 -3.13061 0.00005 0.00014 0.00187 0.00202 -3.12860 D73 -3.06099 -0.00013 -0.00075 -0.00370 -0.00445 -3.06544 D74 0.01341 0.00007 -0.00015 0.00224 0.00209 0.01551 D75 0.01930 -0.00056 -0.00488 -0.01462 -0.01950 -0.00020 D76 3.13877 -0.00034 -0.00235 -0.00897 -0.01133 3.12745 D77 -3.11730 -0.00004 0.00055 -0.00275 -0.00220 -3.11949 D78 0.00218 0.00017 0.00308 0.00291 0.00598 0.00815 D79 -2.97751 0.00012 0.00133 0.00282 0.00416 -2.97336 D80 0.16226 0.00009 0.00142 0.00168 0.00310 0.16536 D81 0.18737 -0.00012 -0.00135 -0.00310 -0.00445 0.18292 D82 -2.95604 -0.00014 -0.00126 -0.00425 -0.00550 -2.96154 D83 -3.13905 -0.00000 0.00056 -0.00092 -0.00036 -3.13942 D84 0.01502 0.00001 0.00088 -0.00071 0.00017 0.01520 D85 0.00436 0.00002 0.00046 0.00023 0.00069 0.00505 D86 -3.12475 0.00004 0.00079 0.00044 0.00123 -3.12352 D87 3.13905 0.00001 -0.00043 0.00094 0.00052 3.13957 D88 0.00076 -0.00001 -0.00074 0.00070 -0.00004 0.00072 D89 -0.00432 -0.00001 -0.00034 -0.00018 -0.00051 -0.00483 D90 3.14057 -0.00003 -0.00065 -0.00042 -0.00107 3.13950 D91 -0.00140 -0.00002 -0.00022 -0.00020 -0.00041 -0.00182 D92 -3.13892 -0.00000 -0.00009 0.00015 0.00006 -3.13887 D93 3.12796 -0.00003 -0.00054 -0.00040 -0.00095 3.12701 D94 -0.00956 -0.00002 -0.00042 -0.00006 -0.00048 -0.01003 D95 -0.00164 -0.00000 -0.00016 0.00012 -0.00005 -0.00169 D96 3.14150 0.00001 -0.00013 0.00051 0.00038 -3.14130 D97 3.13589 -0.00001 -0.00029 -0.00023 -0.00051 3.13538 D98 -0.00415 -0.00001 -0.00025 0.00016 -0.00009 -0.00424 D99 0.00168 0.00001 0.00029 -0.00007 0.00022 0.00191 D100 3.14120 0.00001 0.00027 0.00015 0.00041 -3.14157 D101 -3.14146 -0.00000 0.00025 -0.00046 -0.00020 3.14152 D102 -0.00195 0.00000 0.00023 -0.00024 -0.00001 -0.00196 D103 0.00132 -0.00000 -0.00004 0.00010 0.00006 0.00138 D104 3.13958 0.00002 0.00028 0.00034 0.00062 3.14020 D105 -3.13818 -0.00000 -0.00001 -0.00012 -0.00013 -3.13831 D106 0.00008 0.00002 0.00030 0.00013 0.00043 0.00051 Item Value Threshold Converged? Maximum Force 0.002585 0.000002 NO RMS Force 0.000515 0.000001 NO Maximum Displacement 0.116419 0.000006 NO RMS Displacement 0.025200 0.000004 NO Predicted change in Energy=-1.319107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184976 5.326794 7.763582 2 9 0 -0.113364 7.434619 1.286547 3 9 0 3.000881 10.132766 4.853167 4 8 0 2.682491 5.904365 5.061009 5 1 0 1.733281 5.729283 5.009631 6 7 0 4.853124 6.175736 1.561877 7 7 0 4.824699 8.196643 2.582719 8 7 0 4.681628 7.202900 3.486901 9 7 0 1.866238 7.708794 8.775435 10 7 0 -0.076141 9.173899 15.972230 11 6 0 4.928687 7.528392 1.448748 12 6 0 4.689906 6.010704 2.861955 13 6 0 4.396356 7.493874 4.867208 14 6 0 2.889747 7.294603 5.166910 15 6 0 2.048519 8.093638 4.118658 16 6 0 1.287853 7.397736 3.175591 17 6 0 0.615950 8.116017 2.195565 18 6 0 0.630735 9.513908 2.168443 19 6 0 1.419127 10.190077 3.082632 20 6 0 2.127715 9.482510 4.016833 21 6 0 2.532878 7.821369 6.497411 22 6 0 2.184580 7.097932 7.623508 23 6 0 1.775422 5.486826 9.391262 24 6 0 1.644531 6.833822 9.764565 25 6 0 1.279867 7.310463 11.105649 26 6 0 1.236230 6.441821 12.205284 27 6 0 0.886813 6.912914 13.462189 28 6 0 0.577416 8.269454 13.631801 29 6 0 0.621878 9.148308 12.539658 30 6 0 0.972090 8.666566 11.288104 31 6 0 0.217036 8.759311 14.925995 32 1 0 5.069327 8.036483 0.504563 33 1 0 4.574982 5.077058 3.391541 34 1 0 1.248722 6.315369 3.150501 35 1 0 -0.017545 10.023329 1.454953 36 1 0 2.542431 8.898801 6.622919 37 1 0 1.627163 4.609571 10.007551 38 1 0 1.486214 5.392120 12.093141 39 1 0 0.856148 6.239542 14.312101 40 1 0 0.381223 10.197084 12.678012 41 1 0 1.008855 9.335832 10.435373 42 1 0 4.690804 8.523644 5.056323 43 1 0 4.965529 6.821126 5.512955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.188690 0.000000 3 F 5.677463 5.449706 0.000000 4 O 2.808025 4.940146 4.245462 0.000000 5 H 2.819622 4.492173 4.584971 0.966588 0.000000 6 N 6.804474 5.130944 5.470053 4.126648 4.671161 7 N 6.484251 5.161899 3.497116 3.998189 4.640542 8 N 5.295569 5.280832 3.643585 2.856669 3.630840 9 N 2.607559 7.750963 4.748394 4.209417 4.256456 10 N 9.343167 14.788366 11.576746 11.719840 11.632625 11 C 7.228562 5.045530 4.699922 4.553163 5.111486 12 C 5.546922 5.251746 4.879460 2.979406 3.665152 13 C 4.239743 5.758664 2.985180 2.345514 3.197817 14 C 3.333418 4.908716 2.857614 1.409586 1.952530 15 C 4.578156 3.623382 2.367391 2.466346 2.546248 16 C 5.113051 2.352287 3.637185 2.780284 2.519096 17 C 6.422182 1.350005 4.100978 4.168065 3.855372 18 C 7.159132 2.377996 3.634325 5.060182 4.859150 19 C 6.793331 3.628635 2.374874 4.886450 4.869364 20 C 5.595657 4.082983 1.372846 3.768448 3.902299 21 C 2.819065 5.857071 2.874913 2.400112 2.688805 22 C 1.776668 6.749146 4.189434 2.870351 2.984832 23 C 1.686027 8.546801 6.609147 4.443895 4.388537 24 C 2.562645 8.679167 6.069972 4.905577 4.882344 25 C 3.990436 9.918229 7.072540 6.362557 6.314044 26 C 4.676764 11.046532 8.413721 7.308980 7.247910 27 C 6.056000 12.227787 9.431437 8.649939 8.576901 28 C 6.758660 12.392716 9.295673 9.136928 9.062577 29 C 6.313331 11.406569 8.106230 8.408298 8.344235 30 C 5.004740 10.135435 6.904647 7.023669 6.973254 31 C 8.182611 13.707607 10.540305 10.561587 10.479234 32 H 8.267724 5.275796 5.251974 5.568134 6.062014 33 H 4.988911 5.654173 5.493117 2.655764 3.334497 34 H 4.809820 2.565603 4.532290 2.423770 2.008646 35 H 8.167456 2.595951 4.546508 6.104073 5.842941 36 H 3.766713 6.137909 2.205644 3.380211 3.647364 37 H 2.420942 9.330928 7.678571 5.220965 5.122911 38 H 4.386071 11.113637 8.785509 7.151528 7.095832 39 H 6.744035 13.116143 10.451245 9.435601 9.357654 40 H 7.150167 11.732063 8.251967 9.041129 8.977382 41 H 4.959246 9.411429 5.980326 6.592406 6.555202 42 H 4.881421 6.203000 2.342303 3.300601 4.069100 43 H 3.876832 6.635815 3.906677 2.501393 3.448605 6 7 8 9 10 6 N 0.000000 7 N 2.264286 0.000000 8 N 2.188651 1.351125 0.000000 9 N 7.956580 6.880423 6.012565 0.000000 10 N 15.522400 14.291685 13.505727 7.596923 0.000000 11 C 1.359480 1.320327 2.078713 7.943014 15.449515 12 C 1.320636 2.207820 1.346089 6.769479 14.303856 13 C 3.587665 2.428219 1.439199 4.660679 12.089137 14 C 4.254760 3.351979 2.457983 3.773668 11.361478 15 C 4.252209 3.174412 2.850577 4.676205 12.090836 16 C 4.099819 3.674103 3.413588 5.638221 12.991121 17 C 4.703179 4.227288 4.362461 6.709973 13.834544 18 C 5.416630 4.415444 4.846526 6.959687 13.826056 19 C 5.497269 3.977640 4.441911 6.226129 13.015767 20 C 4.938564 3.314190 3.464090 5.085148 12.160746 21 C 5.696591 4.551713 3.750040 2.376231 9.920106 22 C 6.686923 5.795425 4.832989 1.342173 8.895036 23 C 8.440742 7.937094 6.800914 2.307517 7.767363 24 C 8.832454 7.971804 6.983499 1.339070 6.853596 25 C 10.253748 9.273159 8.344392 2.435651 5.384679 26 C 11.244325 10.418746 9.405330 3.710256 4.834920 27 C 12.565528 11.641210 10.676661 4.853696 3.512782 28 C 12.974914 11.837522 10.995503 5.055660 2.592830 29 C 12.134715 10.849424 10.110321 4.217820 3.502918 30 C 10.764114 9.531377 8.761379 2.833784 4.826719 31 C 14.379424 13.187252 12.377717 6.453902 1.162946 32 H 2.151054 2.098625 3.120819 8.875499 16.340694 33 H 2.152238 3.232392 2.130650 6.576446 14.024649 34 H 3.941438 4.080340 3.561701 5.827764 13.203151 35 H 6.207964 5.296789 5.845157 7.905388 14.542224 36 H 6.194234 4.693079 4.157746 2.550819 9.712992 37 H 9.175462 8.844175 7.653364 3.343718 7.701411 38 H 11.084118 10.462263 9.357188 4.064305 5.638274 39 H 13.362190 12.536269 11.521603 5.816671 3.497948 40 H 12.638735 11.209870 10.579941 4.860758 3.479649 41 H 10.173669 8.804692 8.143705 2.477449 5.644486 42 H 4.213096 2.498715 2.051228 4.740669 11.929108 43 H 4.005019 3.240086 2.081165 4.586647 11.846958 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.459831 2.511375 0.000000 14 C 4.246959 3.194023 1.549001 0.000000 15 C 3.967781 3.590938 2.536214 1.563635 0.000000 16 C 4.031715 3.687301 3.540283 2.557744 1.397237 17 C 4.416191 4.633955 4.670783 3.830635 2.398134 18 C 4.788802 5.406502 5.054084 4.361107 2.798324 19 C 4.697995 5.311672 4.395238 3.858849 2.421682 20 C 4.273064 4.466766 3.134412 2.586563 1.394850 21 C 5.595957 4.598676 2.497472 1.474812 2.442785 22 C 6.770751 5.489181 3.556110 2.563359 3.646082 23 C 8.786046 7.169415 5.600412 4.728100 5.888158 24 C 8.967771 7.589325 5.656176 4.785532 5.798845 25 C 10.325556 9.015333 6.975980 6.153095 7.072639 26 C 11.424445 9.970533 8.058572 7.280114 8.293482 27 C 12.690088 11.297896 9.302049 8.542194 9.489217 28 C 12.957990 11.747514 9.591868 8.829019 9.627821 29 C 12.007539 10.956794 8.709209 7.933275 8.605862 30 C 10.665975 9.585183 7.370801 6.559626 7.272406 31 C 14.330073 13.156841 10.965731 10.223917 10.981620 32 H 1.081398 3.131300 4.447469 5.199850 4.710651 33 H 3.147791 1.079520 2.837340 3.302947 4.001433 34 H 4.231965 3.466673 3.774064 2.778087 2.176981 35 H 5.539852 6.343573 6.125696 5.447653 3.884283 36 H 5.860399 5.205536 2.914341 2.194092 2.676482 37 H 9.626664 7.899563 6.512354 5.677615 6.855313 38 H 11.389354 9.790867 8.068483 7.318608 8.438410 39 H 13.554061 12.077082 10.164273 9.427789 10.429080 40 H 12.405552 11.508497 9.188978 8.434082 8.970335 41 H 9.969521 9.053357 6.772920 5.954920 6.521107 42 H 3.749895 3.336184 1.087608 2.183249 2.836509 43 H 4.125452 2.785776 1.092491 2.157034 3.474520 16 17 18 19 20 16 C 0.000000 17 C 1.388463 0.000000 18 C 2.433995 1.398233 0.000000 19 C 2.796970 2.394516 1.383657 0.000000 20 C 2.399862 2.733085 2.378756 1.369482 0.000000 21 C 3.572681 4.718826 5.022231 4.302551 3.012775 22 C 4.547303 5.741050 6.165152 5.546786 4.324066 23 C 6.521033 7.748231 8.348462 7.876950 6.706273 24 C 6.622674 7.745435 8.118603 7.480875 6.347081 25 C 7.930542 8.971025 9.227686 8.525278 7.462435 26 C 9.080298 10.167702 10.513921 9.864364 8.780164 27 C 10.305824 11.333916 11.592215 10.897632 9.866986 28 C 10.516508 11.437330 11.530832 10.755568 9.814405 29 C 9.549543 10.395476 10.377660 9.547577 8.661280 30 C 8.217208 9.116151 9.165300 8.357673 7.407605 31 C 11.877396 12.752914 12.786543 11.989886 11.098807 32 H 4.673536 4.764282 4.965117 4.960683 4.804177 33 H 4.029566 5.132209 6.061245 6.016462 5.078199 34 H 1.083365 2.134159 3.402499 3.879047 3.399109 35 H 3.399764 2.141883 1.090342 2.177422 3.384946 36 H 3.963740 4.891374 4.886234 3.932281 2.702663 37 H 7.386790 8.622345 9.300376 8.896057 7.738526 38 H 9.142459 10.302378 10.780566 10.208534 9.075768 39 H 11.204894 12.263332 12.579377 11.917410 10.868591 40 H 9.947580 10.689604 10.534706 9.651353 8.864360 41 H 7.519209 8.338871 8.277489 7.413559 6.516979 42 H 4.047826 4.995451 5.079826 4.168492 2.927351 43 H 4.395572 5.621446 6.101415 5.461984 4.168277 21 22 23 24 25 21 C 0.000000 22 C 1.383028 0.000000 23 C 3.794497 2.426526 0.000000 24 C 3.526855 2.223856 1.403883 0.000000 25 C 4.802803 3.604023 2.551539 1.469242 0.000000 26 C 6.013673 4.724672 3.020176 2.505491 1.402014 27 C 7.214080 5.984032 4.404066 3.775290 2.421946 28 C 7.411081 6.328904 5.211565 4.260902 2.791871 29 C 6.474676 5.551091 4.964827 3.755503 2.422190 30 C 5.108929 4.166534 3.788680 2.476347 1.402509 31 C 8.791125 7.743238 6.615965 5.690835 4.221826 32 H 6.511074 7.738347 9.814479 9.946018 11.281407 33 H 4.620374 5.263791 6.633408 7.231127 8.680630 34 H 3.888304 4.636380 6.317515 6.646150 8.017204 35 H 6.064625 7.173449 9.315557 9.054563 10.108355 36 H 1.084760 2.091021 4.460225 3.865270 4.920544 37 H 4.843247 3.490890 1.082297 2.237551 2.936197 38 H 6.189422 4.834783 2.718963 2.743325 2.167432 39 H 8.147575 6.873052 5.062243 4.653472 3.407014 40 H 6.962289 6.197166 5.910419 4.625544 3.407708 41 H 4.485955 3.781152 4.061114 2.667231 2.150543 42 H 2.688227 3.860602 6.042633 5.856861 7.049868 43 H 2.808457 3.502104 5.195999 5.394940 6.715786 26 27 28 29 30 26 C 0.000000 27 C 1.387022 0.000000 28 C 2.410234 1.401676 0.000000 29 C 2.795408 2.432744 1.402547 0.000000 30 C 2.420843 2.794497 2.409643 1.386042 0.000000 31 C 3.716421 2.449594 1.429955 2.451494 3.716579 32 H 12.415412 13.662208 13.876452 12.878644 11.552883 33 H 9.523230 10.880759 11.447045 10.765228 9.392609 34 H 9.055675 10.335326 10.683012 9.827245 8.474977 35 H 11.400385 12.436489 12.316886 11.137558 9.975522 36 H 6.237445 7.311665 7.306284 6.225639 4.927865 37 H 2.887906 4.217586 5.256605 5.293609 4.304433 38 H 1.084868 2.132226 3.387099 3.880129 3.410924 39 H 2.150362 1.084767 2.158944 3.414287 3.879233 40 H 3.880273 3.414137 2.159621 1.084891 2.150223 41 H 3.399940 3.879052 3.397124 2.147773 1.084628 42 H 8.208271 9.366076 9.514378 8.540881 7.258398 43 H 7.670646 8.935025 9.341780 8.582402 7.259859 31 32 33 34 35 31 C 0.000000 32 H 15.233021 0.000000 33 H 12.868345 4.163798 0.000000 34 H 12.070604 4.955829 3.557460 0.000000 35 H 13.532248 5.543201 7.021914 4.269342 0.000000 36 H 8.623688 6.675558 5.401739 4.517244 5.875875 37 H 6.587860 10.672347 7.258082 7.076164 10.254792 38 H 4.579722 12.414769 9.238917 8.993309 11.699591 39 H 2.671061 14.547440 11.594815 11.168760 13.430809 40 H 2.673495 13.222685 11.403545 10.324425 11.231485 41 H 4.596198 10.807254 8.970507 7.889873 9.064993 42 H 10.838845 4.593379 3.829343 4.511825 6.114529 43 H 10.719612 5.154790 2.773931 4.433016 7.180008 36 37 38 39 40 36 H 0.000000 37 H 5.539941 0.000000 38 H 6.582989 2.232025 0.000000 39 H 8.308956 4.666951 2.457416 0.000000 40 H 6.559003 6.316964 4.964953 4.307893 0.000000 41 H 4.132513 4.785695 4.304525 4.963804 2.482964 42 H 2.685232 7.015733 8.342220 10.275755 8.914204 43 H 3.379373 6.019722 7.579350 9.728835 9.151558 41 42 43 41 H 0.000000 42 H 6.568909 0.000000 43 H 6.797736 1.783972 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371591 0.0579452 0.0550175 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.5007077937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2814.4559836062 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.046078 0.022114 -0.011291 Rot= 0.999999 -0.000389 0.000098 0.001663 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2866 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2307 24. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58805647 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.000757983 -0.000349895 -0.000751795 2 9 0.000403638 0.000430888 0.000424248 3 9 -0.000122134 0.000198882 0.000299204 4 8 0.000177507 -0.000655909 0.000774873 5 1 -0.000303839 0.000045302 0.000041835 6 7 0.000270890 0.000359782 0.000707082 7 7 0.000237577 -0.000297879 -0.000253687 8 7 -0.000358198 -0.000142380 0.001002770 9 7 0.000231329 -0.000121643 0.000129582 10 7 0.000031601 -0.000621172 0.000059544 11 6 -0.000345516 0.000340296 -0.000699024 12 6 -0.000018355 -0.000297911 -0.000481567 13 6 0.000406262 -0.000205930 -0.000237429 14 6 0.000431098 0.001079690 -0.000850190 15 6 -0.000157650 -0.000873062 0.000007499 16 6 -0.000153044 0.000174579 0.000313733 17 6 -0.000361162 -0.000545809 -0.000185372 18 6 0.000112764 0.000800816 0.000025444 19 6 -0.000039472 -0.001316109 -0.000079388 20 6 -0.000066657 0.000868327 -0.000403373 21 6 -0.000379456 0.000021058 0.000553254 22 6 -0.000559083 0.000514552 0.000015600 23 6 -0.000656486 0.000199457 0.000321464 24 6 0.000411054 -0.000114490 -0.000479769 25 6 0.000149191 -0.000235432 -0.000028778 26 6 -0.000114654 0.000172850 0.000203829 27 6 0.000125982 -0.000084977 -0.000518597 28 6 -0.000060020 -0.000470322 0.000469219 29 6 0.000067920 -0.000204348 -0.000198915 30 6 -0.000133061 0.000284399 0.000279717 31 6 -0.000036077 0.001240376 -0.000316987 32 1 0.000048528 0.000039755 -0.000057528 33 1 -0.000023578 -0.000052873 -0.000004580 34 1 0.000078193 -0.000068453 -0.000251883 35 1 0.000041667 0.000045726 0.000013909 36 1 -0.000023594 0.000009232 0.000042760 37 1 -0.000077597 0.000064237 0.000030718 38 1 0.000043945 -0.000090709 -0.000040678 39 1 -0.000010915 -0.000026504 0.000069832 40 1 -0.000028839 0.000076189 0.000057778 41 1 0.000038663 -0.000027272 -0.000040154 42 1 -0.000092194 -0.000060318 0.000075779 43 1 0.000055789 -0.000102995 -0.000039981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316109 RMS 0.000380947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312106 RMS 0.000253397 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= -7.61D-05 DEPred=-1.32D-04 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.9645D-01 3.4881D-01 Trust test= 5.77D-01 RLast= 1.16D-01 DXMaxT set to 3.49D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00256 0.00845 0.01143 0.01165 0.01206 Eigenvalues --- 0.01383 0.01433 0.01560 0.01577 0.01689 Eigenvalues --- 0.01735 0.01791 0.01829 0.01890 0.02030 Eigenvalues --- 0.02062 0.02065 0.02099 0.02124 0.02132 Eigenvalues --- 0.02158 0.02166 0.02166 0.02187 0.02197 Eigenvalues --- 0.02200 0.02206 0.02223 0.02245 0.02266 Eigenvalues --- 0.02301 0.02378 0.02444 0.02502 0.02525 Eigenvalues --- 0.02689 0.03449 0.04531 0.05505 0.06773 Eigenvalues --- 0.07055 0.07840 0.09216 0.11780 0.12716 Eigenvalues --- 0.15986 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16091 Eigenvalues --- 0.16215 0.17116 0.19233 0.22002 0.22036 Eigenvalues --- 0.22974 0.23173 0.23461 0.23571 0.23706 Eigenvalues --- 0.23798 0.24010 0.24702 0.24862 0.24947 Eigenvalues --- 0.24971 0.24998 0.24998 0.24999 0.25965 Eigenvalues --- 0.27105 0.27558 0.27923 0.28715 0.34321 Eigenvalues --- 0.34404 0.34890 0.34935 0.35005 0.35252 Eigenvalues --- 0.35300 0.35314 0.35378 0.35523 0.35536 Eigenvalues --- 0.35732 0.35767 0.35830 0.35956 0.37529 Eigenvalues --- 0.40143 0.40990 0.41543 0.42309 0.42498 Eigenvalues --- 0.43567 0.43766 0.44343 0.45327 0.45473 Eigenvalues --- 0.46134 0.46516 0.46643 0.46752 0.48038 Eigenvalues --- 0.48624 0.49156 0.51403 0.51999 0.52051 Eigenvalues --- 0.53437 0.53888 0.54247 0.55729 0.56823 Eigenvalues --- 0.59532 0.63153 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.60885083D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70052 0.29948 Iteration 1 RMS(Cart)= 0.01091263 RMS(Int)= 0.00009185 Iteration 2 RMS(Cart)= 0.00010280 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35742 0.00017 -0.00032 0.00117 0.00085 3.35827 R2 3.18613 0.00041 -0.00024 0.00139 0.00115 3.18728 R3 2.55114 -0.00072 0.00012 -0.00111 -0.00098 2.55016 R4 2.59430 0.00020 -0.00066 0.00107 0.00041 2.59472 R5 1.82659 0.00029 -0.00049 0.00124 0.00076 1.82734 R6 2.66373 0.00056 0.00020 0.00055 0.00075 2.66448 R7 2.56904 -0.00005 0.00022 -0.00046 -0.00024 2.56880 R8 2.49564 -0.00011 -0.00008 0.00007 -0.00001 2.49563 R9 2.55326 0.00045 -0.00013 0.00086 0.00072 2.55398 R10 2.49506 -0.00006 -0.00010 0.00011 0.00001 2.49506 R11 2.54374 0.00022 -0.00003 0.00028 0.00025 2.54399 R12 2.71969 -0.00023 0.00013 -0.00057 -0.00045 2.71924 R13 2.53634 -0.00040 -0.00026 -0.00009 -0.00035 2.53599 R14 2.53048 -0.00037 0.00035 -0.00089 -0.00053 2.52994 R15 2.19765 -0.00018 0.00009 -0.00023 -0.00015 2.19750 R16 2.04355 0.00007 -0.00013 0.00038 0.00025 2.04380 R17 2.04000 0.00005 -0.00016 0.00039 0.00023 2.04022 R18 2.92719 0.00012 0.00007 0.00002 0.00009 2.92728 R19 2.05528 -0.00007 -0.00025 0.00043 0.00018 2.05546 R20 2.06451 0.00007 -0.00018 0.00043 0.00025 2.06476 R21 2.95484 -0.00012 0.00215 -0.00386 -0.00171 2.95313 R22 2.78699 0.00001 -0.00080 0.00153 0.00073 2.78772 R23 2.64039 0.00001 -0.00007 0.00010 0.00003 2.64042 R24 2.63588 0.00046 0.00083 -0.00076 0.00007 2.63596 R25 2.62382 0.00008 -0.00008 0.00027 0.00020 2.62401 R26 2.04726 0.00007 -0.00012 0.00037 0.00025 2.04751 R27 2.64228 0.00013 0.00040 -0.00039 0.00001 2.64229 R28 2.61473 -0.00072 -0.00017 -0.00083 -0.00100 2.61373 R29 2.06045 -0.00001 -0.00006 0.00007 0.00001 2.06046 R30 2.58795 -0.00060 -0.00013 -0.00059 -0.00072 2.58723 R31 2.61354 -0.00076 -0.00009 -0.00060 -0.00069 2.61286 R32 2.04990 0.00001 -0.00008 0.00005 -0.00003 2.04987 R33 2.65295 -0.00016 -0.00012 -0.00022 -0.00034 2.65262 R34 2.04525 -0.00002 -0.00008 0.00009 0.00001 2.04525 R35 2.77646 -0.00001 0.00010 -0.00018 -0.00009 2.77638 R36 2.64942 -0.00008 0.00015 -0.00036 -0.00021 2.64921 R37 2.65036 0.00019 0.00014 0.00003 0.00016 2.65052 R38 2.62109 -0.00020 -0.00008 -0.00014 -0.00022 2.62087 R39 2.05010 0.00010 -0.00017 0.00048 0.00031 2.05041 R40 2.64878 0.00015 0.00016 -0.00006 0.00009 2.64888 R41 2.04991 0.00007 -0.00010 0.00031 0.00020 2.05012 R42 2.65043 -0.00005 0.00009 -0.00021 -0.00013 2.65030 R43 2.70222 -0.00002 -0.00019 0.00029 0.00010 2.70232 R44 2.61924 -0.00020 -0.00013 -0.00003 -0.00016 2.61908 R45 2.05015 0.00009 -0.00009 0.00031 0.00022 2.05037 R46 2.04965 0.00002 -0.00010 0.00020 0.00010 2.04975 A1 1.55223 -0.00043 -0.00034 -0.00025 -0.00057 1.55166 A2 1.90396 -0.00019 0.00103 -0.00266 -0.00163 1.90233 A3 1.78557 0.00056 -0.00066 0.00267 0.00200 1.78757 A4 1.78323 0.00045 -0.00085 0.00301 0.00216 1.78539 A5 1.91778 -0.00035 0.00054 -0.00181 -0.00127 1.91651 A6 2.11077 -0.00020 -0.00021 -0.00006 -0.00027 2.11050 A7 2.24664 0.00055 -0.00032 0.00187 0.00155 2.24819 A8 1.95611 -0.00026 -0.00060 0.00035 -0.00023 1.95588 A9 2.01278 -0.00053 0.00091 -0.00338 -0.00247 2.01032 A10 2.15002 0.00027 -0.00041 0.00160 0.00119 2.15121 A11 2.12037 0.00026 -0.00051 0.00177 0.00126 2.12163 A12 1.92530 -0.00014 0.00006 -0.00048 -0.00043 1.92487 A13 2.21953 0.00004 0.00006 0.00002 0.00009 2.21961 A14 2.13836 0.00010 -0.00012 0.00046 0.00034 2.13870 A15 1.93087 -0.00008 -0.00001 -0.00017 -0.00018 1.93069 A16 1.88024 0.00003 0.00014 -0.00048 -0.00034 1.87990 A17 1.91678 0.00003 -0.00015 0.00080 0.00065 1.91743 A18 1.92995 -0.00010 0.00051 -0.00180 -0.00129 1.92866 A19 1.88930 0.00010 -0.00003 0.00065 0.00062 1.88992 A20 1.91689 0.00001 -0.00047 0.00102 0.00055 1.91743 A21 1.82901 -0.00002 -0.00070 0.00120 0.00051 1.82952 A22 1.95468 0.00024 0.00060 -0.00110 -0.00049 1.95419 A23 1.96543 -0.00052 -0.00149 -0.00097 -0.00246 1.96297 A24 1.90480 0.00007 0.00098 -0.00056 0.00042 1.90521 A25 1.94331 0.00031 0.00012 0.00136 0.00149 1.94479 A26 1.86721 -0.00006 0.00054 0.00008 0.00061 1.86783 A27 2.08387 0.00033 -0.00122 0.00208 0.00086 2.08474 A28 2.12612 -0.00014 0.00152 -0.00255 -0.00102 2.12509 A29 2.06867 -0.00018 -0.00018 0.00018 0.00001 2.06868 A30 2.07396 -0.00002 0.00049 -0.00063 -0.00014 2.07382 A31 2.13281 0.00016 -0.00042 0.00085 0.00043 2.13324 A32 2.07490 -0.00015 0.00001 -0.00054 -0.00053 2.07437 A33 2.06643 0.00006 -0.00013 0.00038 0.00025 2.06668 A34 2.09124 -0.00014 0.00037 -0.00094 -0.00057 2.09067 A35 2.12441 0.00009 -0.00024 0.00067 0.00043 2.12484 A36 2.07347 -0.00033 -0.00031 -0.00076 -0.00106 2.07241 A37 2.06406 0.00022 0.00011 0.00069 0.00080 2.06487 A38 2.14457 0.00011 0.00020 0.00005 0.00025 2.14482 A39 2.08637 0.00066 0.00076 0.00086 0.00162 2.08799 A40 2.05247 0.00022 0.00135 -0.00131 0.00005 2.05252 A41 2.09432 0.00000 -0.00085 0.00166 0.00081 2.09513 A42 2.13516 -0.00021 -0.00055 -0.00018 -0.00073 2.13442 A43 2.22517 -0.00131 -0.00139 -0.00065 -0.00205 2.22312 A44 2.04543 0.00070 0.00104 0.00010 0.00114 2.04657 A45 2.01259 0.00061 0.00035 0.00055 0.00090 2.01349 A46 1.96720 0.00044 0.00070 -0.00030 0.00041 1.96761 A47 2.19641 -0.00090 -0.00103 -0.00007 -0.00110 2.19531 A48 2.11820 0.00045 0.00024 0.00040 0.00063 2.11883 A49 1.95026 0.00000 0.00025 -0.00041 -0.00014 1.95012 A50 2.10141 0.00008 -0.00053 0.00121 0.00069 2.10209 A51 2.23130 -0.00008 0.00034 -0.00084 -0.00050 2.23081 A52 1.99883 0.00025 -0.00000 0.00058 0.00059 1.99942 A53 2.09827 -0.00020 -0.00005 -0.00045 -0.00051 2.09776 A54 2.18600 -0.00005 0.00002 -0.00011 -0.00009 2.18591 A55 2.12074 0.00006 -0.00026 0.00059 0.00032 2.12107 A56 2.07932 -0.00002 0.00010 -0.00018 -0.00007 2.07925 A57 2.08312 -0.00004 0.00016 -0.00041 -0.00025 2.08287 A58 2.10384 -0.00002 -0.00011 0.00017 0.00006 2.10390 A59 2.10742 -0.00003 0.00019 -0.00047 -0.00028 2.10714 A60 2.07186 0.00004 -0.00008 0.00030 0.00022 2.07207 A61 2.08744 0.00010 -0.00018 0.00057 0.00039 2.08784 A62 2.10167 -0.00003 -0.00018 0.00028 0.00011 2.10177 A63 2.09407 -0.00008 0.00035 -0.00085 -0.00050 2.09357 A64 2.10042 -0.00011 0.00037 -0.00096 -0.00059 2.09984 A65 2.09057 0.00031 -0.00006 0.00077 0.00071 2.09128 A66 2.09219 -0.00020 -0.00031 0.00019 -0.00012 2.09207 A67 2.08673 0.00005 -0.00029 0.00065 0.00036 2.08709 A68 2.09372 -0.00007 0.00037 -0.00090 -0.00053 2.09319 A69 2.10273 0.00003 -0.00008 0.00025 0.00017 2.10290 A70 2.10480 0.00002 0.00004 -0.00001 0.00003 2.10483 A71 2.07935 -0.00007 0.00027 -0.00073 -0.00046 2.07889 A72 2.09903 0.00004 -0.00031 0.00074 0.00043 2.09947 A73 3.15645 -0.00130 -0.00637 -0.02875 -0.03512 3.12133 A74 3.14362 -0.00014 -0.00118 -0.00223 -0.00341 3.14021 D1 -0.01454 0.00032 0.00603 -0.00112 0.00491 -0.00963 D2 3.07092 0.00022 0.00421 -0.00040 0.00380 3.07472 D3 0.00803 -0.00033 -0.00642 0.00159 -0.00483 0.00320 D4 3.12921 -0.00011 -0.00167 -0.00039 -0.00206 3.12715 D5 -2.88884 -0.00007 -0.00420 0.00667 0.00247 -2.88637 D6 -0.82608 0.00013 -0.00313 0.00616 0.00303 -0.82305 D7 1.27930 -0.00015 -0.00307 0.00478 0.00171 1.28101 D8 0.00095 0.00020 0.00178 0.00073 0.00250 0.00345 D9 3.13688 -0.00003 0.00005 -0.00080 -0.00075 3.13613 D10 -0.00934 -0.00013 -0.00124 -0.00033 -0.00157 -0.01091 D11 3.13155 -0.00007 0.00052 -0.00216 -0.00164 3.12991 D12 -0.01299 0.00008 0.00064 0.00054 0.00118 -0.01181 D13 -3.03030 0.00000 0.00054 0.00045 0.00099 -3.02931 D14 0.00748 -0.00018 -0.00153 -0.00079 -0.00232 0.00516 D15 -3.12856 0.00004 0.00017 0.00071 0.00088 -3.12768 D16 0.01479 0.00003 0.00042 -0.00016 0.00027 0.01506 D17 -3.12613 -0.00003 -0.00124 0.00157 0.00033 -3.12580 D18 3.01968 0.00004 0.00056 -0.00027 0.00028 3.01996 D19 -0.12124 -0.00001 -0.00110 0.00145 0.00035 -0.12090 D20 1.75363 -0.00010 0.00029 -0.00250 -0.00221 1.75142 D21 -0.35779 0.00005 -0.00042 0.00011 -0.00031 -0.35809 D22 -2.44507 -0.00000 0.00016 -0.00129 -0.00114 -2.44620 D23 -1.23799 -0.00011 0.00010 -0.00228 -0.00218 -1.24017 D24 2.93379 0.00003 -0.00061 0.00033 -0.00028 2.93351 D25 0.84651 -0.00002 -0.00004 -0.00107 -0.00111 0.84540 D26 0.01712 -0.00022 -0.00386 0.00030 -0.00356 0.01356 D27 -3.07118 -0.00007 -0.00208 -0.00036 -0.00245 -3.07363 D28 -0.01112 -0.00004 -0.00112 0.00095 -0.00018 -0.01130 D29 -3.13953 0.00004 0.00119 -0.00075 0.00043 -3.13910 D30 1.19477 0.00038 0.01020 0.00145 0.01165 1.20642 D31 -0.90156 0.00008 0.00938 0.00236 0.01174 -0.88982 D32 -2.95886 -0.00008 0.00803 0.00180 0.00983 -2.94903 D33 -3.00677 0.00031 0.01070 -0.00041 0.01029 -2.99648 D34 1.18009 0.00000 0.00988 0.00050 0.01037 1.19046 D35 -0.87721 -0.00016 0.00853 -0.00007 0.00846 -0.86875 D36 -0.90621 0.00032 0.01041 0.00016 0.01057 -0.89564 D37 -3.00254 0.00002 0.00959 0.00107 0.01066 -2.99188 D38 1.22334 -0.00014 0.00824 0.00051 0.00875 1.23209 D39 -0.07056 -0.00037 -0.00280 -0.00086 -0.00366 -0.07422 D40 -3.10854 -0.00039 -0.00418 0.00229 -0.00189 -3.11043 D41 1.94658 -0.00021 -0.00270 -0.00037 -0.00306 1.94352 D42 -1.09140 -0.00023 -0.00408 0.00278 -0.00130 -1.09270 D43 -2.23203 0.00017 -0.00168 0.00100 -0.00069 -2.23272 D44 1.01317 0.00015 -0.00306 0.00414 0.00108 1.01425 D45 0.13510 -0.00010 -0.00215 0.00107 -0.00108 0.13402 D46 -3.00904 -0.00008 -0.00213 0.00142 -0.00071 -3.00975 D47 -1.91338 0.00005 -0.00038 -0.00073 -0.00111 -1.91449 D48 1.22566 0.00007 -0.00036 -0.00038 -0.00074 1.22492 D49 2.28995 -0.00018 -0.00198 -0.00087 -0.00285 2.28710 D50 -0.85419 -0.00016 -0.00196 -0.00052 -0.00248 -0.85667 D51 -3.06809 0.00004 -0.00146 0.00382 0.00235 -3.06574 D52 0.01360 -0.00011 0.00011 -0.00229 -0.00218 0.01142 D53 -0.02670 0.00006 -0.00002 0.00061 0.00058 -0.02611 D54 3.05499 -0.00009 0.00155 -0.00550 -0.00395 3.05104 D55 0.02681 -0.00022 0.00239 -0.00781 -0.00542 0.02139 D56 3.11488 -0.00003 0.00123 -0.00387 -0.00264 3.11224 D57 -3.01204 -0.00027 0.00108 -0.00480 -0.00372 -3.01576 D58 0.07603 -0.00008 -0.00008 -0.00087 -0.00094 0.07509 D59 3.13838 -0.00008 -0.00024 -0.00168 -0.00192 3.13647 D60 -0.05381 0.00000 -0.00025 0.00082 0.00057 -0.05324 D61 0.05468 0.00005 -0.00174 0.00417 0.00243 0.05711 D62 -3.13751 0.00013 -0.00175 0.00667 0.00492 -3.13260 D63 -3.10577 0.00003 0.00055 0.00050 0.00105 -3.10472 D64 0.08432 0.00005 0.00031 0.00089 0.00120 0.08552 D65 0.08713 -0.00006 0.00058 -0.00207 -0.00149 0.08563 D66 -3.00597 -0.00004 0.00033 -0.00168 -0.00135 -3.00731 D67 -0.03813 0.00005 -0.00066 0.00183 0.00117 -0.03696 D68 3.05259 0.00004 -0.00040 0.00143 0.00103 3.05362 D69 3.04378 0.00022 -0.00070 0.00357 0.00287 3.04665 D70 -0.04304 0.00002 0.00042 -0.00037 0.00004 -0.04300 D71 0.07364 -0.00003 0.00136 -0.00311 -0.00176 0.07188 D72 -3.12860 -0.00014 -0.00060 -0.00236 -0.00297 -3.13156 D73 -3.06544 -0.00004 0.00133 -0.00346 -0.00212 -3.06757 D74 0.01551 -0.00016 -0.00063 -0.00271 -0.00333 0.01217 D75 -0.00020 0.00029 0.00584 -0.00183 0.00401 0.00381 D76 3.12745 0.00021 0.00339 -0.00003 0.00336 3.13081 D77 -3.11949 0.00004 0.00066 0.00031 0.00097 -3.11852 D78 0.00815 -0.00003 -0.00179 0.00211 0.00032 0.00847 D79 -2.97336 -0.00005 -0.00124 0.00027 -0.00097 -2.97433 D80 0.16536 -0.00004 -0.00093 0.00009 -0.00083 0.16453 D81 0.18292 0.00002 0.00133 -0.00163 -0.00030 0.18262 D82 -2.96154 0.00004 0.00165 -0.00181 -0.00016 -2.96170 D83 -3.13942 0.00001 0.00011 0.00015 0.00026 -3.13916 D84 0.01520 0.00002 -0.00005 0.00060 0.00055 0.01574 D85 0.00505 -0.00000 -0.00021 0.00033 0.00012 0.00518 D86 -3.12352 0.00000 -0.00037 0.00078 0.00041 -3.12311 D87 3.13957 -0.00001 -0.00015 -0.00013 -0.00029 3.13928 D88 0.00072 -0.00002 0.00001 -0.00060 -0.00059 0.00013 D89 -0.00483 -0.00000 0.00015 -0.00030 -0.00015 -0.00498 D90 3.13950 -0.00001 0.00032 -0.00077 -0.00045 3.13905 D91 -0.00182 0.00000 0.00012 -0.00016 -0.00003 -0.00185 D92 -3.13887 0.00000 -0.00002 0.00005 0.00003 -3.13883 D93 3.12701 -0.00000 0.00028 -0.00060 -0.00032 3.12670 D94 -0.01003 -0.00000 0.00014 -0.00039 -0.00025 -0.01028 D95 -0.00169 -0.00000 0.00001 -0.00005 -0.00004 -0.00173 D96 -3.14130 -0.00000 -0.00011 0.00016 0.00005 -3.14125 D97 3.13538 0.00000 0.00015 -0.00026 -0.00010 3.13527 D98 -0.00424 0.00000 0.00003 -0.00004 -0.00001 -0.00425 D99 0.00191 -0.00000 -0.00007 0.00008 0.00001 0.00192 D100 -3.14157 0.00000 -0.00012 0.00026 0.00013 -3.14144 D101 3.14152 -0.00000 0.00006 -0.00014 -0.00008 3.14144 D102 -0.00196 0.00000 0.00000 0.00004 0.00005 -0.00192 D103 0.00138 0.00000 -0.00002 0.00010 0.00008 0.00146 D104 3.14020 0.00001 -0.00019 0.00057 0.00039 3.14059 D105 -3.13831 0.00000 0.00004 -0.00008 -0.00004 -3.13835 D106 0.00051 0.00001 -0.00013 0.00039 0.00027 0.00077 Item Value Threshold Converged? Maximum Force 0.001312 0.000002 NO RMS Force 0.000253 0.000001 NO Maximum Displacement 0.059267 0.000006 NO RMS Displacement 0.010909 0.000004 NO Predicted change in Energy=-4.816933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180811 5.329529 7.763591 2 9 0 -0.104905 7.419809 1.284962 3 9 0 2.999534 10.128890 4.851655 4 8 0 2.682249 5.902057 5.071232 5 1 0 1.732156 5.729778 5.019180 6 7 0 4.845471 6.194239 1.552838 7 7 0 4.821222 8.206023 2.587561 8 7 0 4.679464 7.206401 3.486023 9 7 0 1.868980 7.712070 8.777866 10 7 0 -0.071123 9.142536 15.988182 11 6 0 4.920308 7.547437 1.447508 12 6 0 4.685081 6.018888 2.851914 13 6 0 4.398385 7.489202 4.868639 14 6 0 2.891726 7.292871 5.170272 15 6 0 2.050550 8.087010 4.119610 16 6 0 1.290968 7.388155 3.177831 17 6 0 0.621392 8.103483 2.193915 18 6 0 0.637690 9.501235 2.160810 19 6 0 1.424206 10.179004 3.074627 20 6 0 2.130488 9.475526 4.013096 21 6 0 2.534578 7.823598 6.499551 22 6 0 2.184469 7.101260 7.625344 23 6 0 1.765304 5.489696 9.390379 24 6 0 1.642036 6.836813 9.765172 25 6 0 1.278841 7.313815 11.106476 26 6 0 1.228499 6.444345 12.205027 27 6 0 0.880287 6.916081 13.461898 28 6 0 0.578774 8.274236 13.633186 29 6 0 0.630131 9.153802 12.542004 30 6 0 0.979080 8.671608 11.290364 31 6 0 0.219635 8.765248 14.927345 32 1 0 5.059370 8.062281 0.506600 33 1 0 4.570394 5.081060 3.374357 34 1 0 1.253964 6.305557 3.153818 35 1 0 -0.007772 10.009010 1.443594 36 1 0 2.545233 8.901179 6.623563 37 1 0 1.610836 4.612882 10.005777 38 1 0 1.472639 5.393214 12.091829 39 1 0 0.844436 6.241979 14.311165 40 1 0 0.395678 10.203937 12.681626 41 1 0 1.021499 9.341490 10.438311 42 1 0 4.695011 8.517469 5.062991 43 1 0 4.967427 6.811297 5.509311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180975 0.000000 3 F 5.673054 5.449584 0.000000 4 O 2.797861 4.940408 4.244408 0.000000 5 H 2.809498 4.491702 4.581103 0.966988 0.000000 6 N 6.813340 5.106859 5.456296 4.140531 4.682306 7 N 6.483615 5.155737 3.484550 4.006505 4.646169 8 N 5.297499 5.270712 3.637041 2.864100 3.635603 9 N 2.608159 7.754048 4.747031 4.204366 4.251579 10 N 9.340992 14.803838 11.594139 11.715868 11.628316 11 C 7.233040 5.029461 4.684175 4.565912 5.121039 12 C 5.556182 5.230859 4.871566 2.991715 3.674288 13 C 4.238227 5.755621 2.987478 2.346315 3.197970 14 C 3.329476 4.908314 2.855896 1.409983 1.952100 15 C 4.571571 3.623034 2.367643 2.465490 2.543058 16 C 5.104797 2.352109 3.637652 2.780128 2.517027 17 C 6.414663 1.349486 4.101392 4.168016 3.853622 18 C 7.153706 2.377160 3.634956 5.060124 4.857162 19 C 6.787949 3.626877 2.375289 4.884811 4.865361 20 C 5.590889 4.082361 1.373065 3.767462 3.898911 21 C 2.818391 5.858486 2.871605 2.398797 2.686906 22 C 1.777120 6.748567 4.186195 2.865199 2.979537 23 C 1.686635 8.539368 6.606471 4.434621 4.377912 24 C 2.562910 8.677883 6.068214 4.897845 4.874227 25 C 3.990716 9.919079 7.071648 6.355060 6.306333 26 C 4.677186 11.044334 8.413353 7.300582 7.238831 27 C 6.056336 12.227106 9.431311 8.641678 8.568108 28 C 6.759435 12.396617 9.295972 9.130110 9.055697 29 C 6.313707 11.413501 8.105944 8.402230 8.338542 30 C 5.005175 10.141504 6.903830 7.017749 6.967728 31 C 8.183504 13.712409 10.540725 10.554871 10.472513 32 H 8.271515 5.261973 5.233861 5.581499 6.072422 33 H 5.003721 5.629720 5.489135 2.668054 3.343931 34 H 4.802258 2.565289 4.532940 2.424724 2.009917 35 H 8.162708 2.595874 4.546772 6.104345 5.841575 36 H 3.766849 6.141527 2.203026 3.379828 3.645946 37 H 2.421952 9.320688 7.675923 5.211491 5.111587 38 H 4.386252 11.107840 8.785110 7.142189 7.085406 39 H 6.744567 13.113752 10.451548 9.427060 9.348335 40 H 7.150778 11.742483 8.251918 9.036188 8.973146 41 H 4.959229 9.420480 5.978574 6.587361 6.551067 42 H 4.876208 6.206251 2.348613 3.300251 4.068372 43 H 3.878485 6.629024 3.912996 2.498133 3.446286 6 7 8 9 10 6 N 0.000000 7 N 2.262414 0.000000 8 N 2.188432 1.351508 0.000000 9 N 7.960173 6.876016 6.013163 0.000000 10 N 15.532048 14.296459 13.513722 7.602558 0.000000 11 C 1.359353 1.320331 2.080830 7.941779 15.456064 12 C 1.320633 2.207255 1.346221 6.776002 14.315733 13 C 3.587667 2.428155 1.438961 4.661504 12.097696 14 C 4.255578 3.350701 2.457677 3.773125 11.367801 15 C 4.240576 3.168274 2.843957 4.676847 12.102835 16 C 4.086629 3.671515 3.407334 5.639097 13.001470 17 C 4.679641 4.219484 4.352270 6.712533 13.850669 18 C 5.386211 4.400185 4.833052 6.964382 13.850173 19 C 5.468021 3.958486 4.427451 6.229810 13.041096 20 C 4.918419 3.299066 3.453117 5.087357 12.180339 21 C 5.697808 4.547379 3.750043 2.376169 9.927909 22 C 6.691708 5.792428 4.834256 1.341987 8.898964 23 C 8.450495 7.936963 6.804470 2.307567 7.761876 24 C 8.838401 7.968692 6.985004 1.338787 6.853986 25 C 10.258962 9.269110 8.345482 2.435014 5.384950 26 C 11.252297 10.416660 9.408024 3.709821 4.825092 27 C 12.572568 11.638132 10.678769 4.852964 3.499199 28 C 12.979442 11.832533 10.996402 5.055175 2.592743 29 C 12.136305 10.842253 10.109415 4.216879 3.516820 30 C 10.765954 9.524579 8.760560 2.832893 4.836754 31 C 14.383529 13.181714 12.378365 6.453341 1.162868 32 H 2.151731 2.099471 3.123111 8.872152 16.345283 33 H 2.152387 3.232237 2.131065 6.589216 14.040935 34 H 3.933758 4.081391 3.557518 5.829790 13.210799 35 H 6.174008 5.280020 5.830636 7.911364 14.570512 36 H 6.191194 4.685369 4.155885 2.551925 9.726235 37 H 9.187804 8.845742 7.658329 3.343556 7.689989 38 H 11.094502 10.462122 9.361157 4.064053 5.623361 39 H 13.371068 12.534559 11.524810 5.816206 3.473309 40 H 12.638365 11.201216 10.578051 4.859976 3.503967 41 H 10.172492 8.795536 8.140861 2.475946 5.659900 42 H 4.212032 2.498135 2.050846 4.736604 11.935935 43 H 4.006159 3.240872 2.081519 4.592953 11.858685 11 12 13 14 15 11 C 0.000000 12 C 2.089054 0.000000 13 C 3.461204 2.512210 0.000000 14 C 4.247225 3.195925 1.549048 0.000000 15 C 3.958128 3.581191 2.535891 1.562730 0.000000 16 C 4.023866 3.674386 3.539079 2.557602 1.397251 17 C 4.398521 4.614333 4.668744 3.830172 2.398139 18 C 4.760981 5.383840 5.052073 4.360552 2.798769 19 C 4.668553 5.290508 4.393092 3.856827 2.420896 20 C 4.252395 4.452261 3.133814 2.585058 1.394888 21 C 5.593846 4.602923 2.499094 1.475198 2.442906 22 C 6.771230 5.496383 3.556873 2.562090 3.644147 23 C 8.790765 7.180297 5.601542 4.725417 5.882891 24 C 8.968589 7.597517 5.656775 4.783599 5.796744 25 C 10.325237 9.023142 6.976598 6.151451 7.071750 26 C 11.426744 9.980466 8.059931 7.278331 8.291446 27 C 12.691176 11.307218 9.303203 8.540428 9.487830 28 C 12.956385 11.755177 9.592861 8.828009 9.628567 29 C 12.003078 10.962124 8.709257 7.932232 8.607692 30 C 10.662029 9.590559 7.370772 6.558556 7.273893 31 C 14.327784 13.164298 10.966668 10.222936 10.982686 32 H 1.081531 3.133056 4.448899 5.200049 4.701856 33 H 3.149318 1.079640 2.839299 3.306864 3.992587 34 H 4.230347 3.456282 3.772136 2.779055 2.177356 35 H 5.508659 6.318805 6.123282 5.447259 3.884821 36 H 5.853644 5.206908 2.916781 2.195169 2.679060 37 H 9.633700 7.912370 6.514126 5.674956 6.849078 38 H 11.394238 9.802412 8.070169 7.316451 8.434855 39 H 13.556940 12.087794 10.165993 9.426117 10.427206 40 H 12.398979 11.512466 9.188810 8.433564 8.973745 41 H 9.962624 9.056210 6.771675 5.953723 6.523699 42 H 3.750125 3.336445 1.087700 2.182426 2.840499 43 H 4.128240 2.787362 1.092623 2.157636 3.473741 16 17 18 19 20 16 C 0.000000 17 C 1.388567 0.000000 18 C 2.434381 1.398239 0.000000 19 C 2.795934 2.393315 1.383127 0.000000 20 C 2.399912 2.733001 2.379090 1.369102 0.000000 21 C 3.573514 4.719865 5.023677 4.302438 3.012410 22 C 4.545440 5.740043 6.165512 5.546129 4.323007 23 C 6.513439 7.741415 8.344496 7.873670 6.703385 24 C 6.619689 7.744037 8.119986 7.482051 6.347265 25 C 7.929002 8.971597 9.231512 8.528836 7.464203 26 C 9.076615 10.165810 10.515699 9.866620 8.781195 27 C 10.303084 11.333331 11.595536 10.901281 9.868821 28 C 10.516977 11.440625 11.537955 10.762252 9.818200 29 C 9.552065 10.401260 10.387009 9.555775 8.665844 30 C 8.219350 9.121190 9.173527 8.364731 7.411522 31 C 11.878350 12.756943 12.794564 11.997359 11.103004 32 H 4.668059 4.748092 4.935408 4.928458 4.782376 33 H 4.014467 5.111077 6.039603 5.998114 5.066800 34 H 1.083496 2.134034 3.402678 3.877996 3.399317 35 H 3.400469 2.142396 1.090346 2.177091 3.385129 36 H 3.966799 4.894821 4.890292 3.935034 2.704890 37 H 7.377350 8.613274 9.294434 8.891422 7.734828 38 H 9.136309 10.297519 10.779523 10.208627 9.075460 39 H 11.201081 12.261431 12.581598 11.920407 10.870142 40 H 9.952502 10.698362 10.547035 9.661932 8.870376 41 H 7.523476 8.346426 8.287934 7.422092 6.521596 42 H 4.051751 4.999736 5.084516 4.172823 2.932052 43 H 4.391459 5.616905 6.098757 5.461095 4.169532 21 22 23 24 25 21 C 0.000000 22 C 1.382664 0.000000 23 C 3.794175 2.426558 0.000000 24 C 3.526281 2.223292 1.403705 0.000000 25 C 4.802135 3.603278 2.551283 1.469196 0.000000 26 C 6.013371 4.724289 3.020225 2.505581 1.401902 27 C 7.213497 5.983355 4.403987 3.775225 2.421787 28 C 7.410600 6.328372 5.211807 4.261249 2.792269 29 C 6.473607 5.549995 4.964578 3.755421 2.422214 30 C 5.107894 4.165492 3.788491 2.476327 1.402596 31 C 8.790527 7.742651 6.616368 5.691231 4.222276 32 H 6.507458 7.737256 9.817871 9.944903 11.278739 33 H 4.629569 5.276812 6.650416 7.245721 8.695124 34 H 3.890804 4.636112 6.310451 6.644008 8.016356 35 H 6.066488 7.174606 9.312324 9.057227 10.113888 36 H 1.084745 2.091273 4.461140 3.866145 4.921379 37 H 4.843100 3.491066 1.082302 2.237126 2.935438 38 H 6.189350 4.834626 2.718970 2.743357 2.167300 39 H 8.147355 6.872717 5.062417 4.653605 3.406989 40 H 6.961247 6.196157 5.910352 4.625650 3.407915 41 H 4.484109 3.779406 4.060508 2.666756 2.150380 42 H 2.685634 3.856698 6.039609 5.852843 7.045758 43 H 2.814975 3.508067 5.202202 5.401040 6.722086 26 27 28 29 30 26 C 0.000000 27 C 1.386907 0.000000 28 C 2.410453 1.401726 0.000000 29 C 2.795131 2.432319 1.402481 0.000000 30 C 2.420644 2.794136 2.409764 1.385958 0.000000 31 C 3.716909 2.450186 1.430007 2.451394 3.716605 32 H 12.415574 13.660829 13.871839 12.870918 11.545978 33 H 9.539787 10.896911 11.461805 10.777693 9.404932 34 H 9.052309 10.332903 10.684041 9.830550 8.478039 35 H 11.403668 12.441643 12.326379 11.149574 9.986060 36 H 6.238795 7.312693 7.307176 6.225703 4.927937 37 H 2.887411 4.217013 5.256307 5.292843 4.303782 38 H 1.085032 2.132392 3.387487 3.880013 3.410838 39 H 2.150412 1.084875 2.158773 3.413879 3.878977 40 H 3.880112 3.413747 2.159337 1.085010 2.150349 41 H 3.399644 3.878740 3.397390 2.148004 1.084682 42 H 8.205073 9.362596 9.510563 8.536030 7.253418 43 H 7.677685 8.941998 9.348680 8.588262 7.265552 31 32 33 34 35 31 C 0.000000 32 H 15.227445 0.000000 33 H 12.883085 4.165430 0.000000 34 H 12.072111 4.957314 3.542138 0.000000 35 H 13.542902 5.508506 6.998010 4.269943 0.000000 36 H 8.624365 6.666474 5.408505 4.521478 5.880239 37 H 6.587823 10.678254 7.276943 7.066954 10.249344 38 H 4.580478 12.417974 9.256773 8.987115 11.699662 39 H 2.671506 14.548030 11.612246 11.165041 13.434700 40 H 2.672840 13.212418 11.414788 10.330206 11.246961 41 H 4.596353 10.797206 8.980277 7.895237 9.077991 42 H 10.834937 4.593545 3.830917 4.514233 6.118896 43 H 10.726547 5.157570 2.776577 4.426503 7.176909 36 37 38 39 40 36 H 0.000000 37 H 5.540935 0.000000 38 H 6.584695 2.231508 0.000000 39 H 8.310431 4.666657 2.457741 0.000000 40 H 6.558803 6.316382 4.964954 4.307423 0.000000 41 H 4.131336 4.784781 4.304245 4.963599 2.483532 42 H 2.684057 7.013492 8.339617 10.272950 8.909099 43 H 3.387653 6.026437 7.586438 9.736314 9.157129 41 42 43 41 H 0.000000 42 H 6.562604 0.000000 43 H 6.802005 1.784499 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3389486 0.0578790 0.0550207 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3287460740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.2839706924 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.012371 -0.005818 0.002307 Rot= 1.000000 0.000052 -0.000036 -0.000462 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3290 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3282 236. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58807700 A.U. after 10 cycles NFock= 10 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 0.000275427 -0.000278611 -0.000241289 2 9 0.000140721 0.000149107 0.000235350 3 9 -0.000101554 0.000109904 -0.000024475 4 8 -0.000045201 -0.000565796 0.000314398 5 1 0.000045157 0.000008445 -0.000036899 6 7 -0.000024961 -0.000308661 0.000228228 7 7 0.000052364 0.000388613 0.000070999 8 7 -0.000001471 -0.000015929 -0.000079103 9 7 0.000043437 0.000012499 -0.000096339 10 7 -0.000051038 0.000755830 -0.000262498 11 6 -0.000081435 -0.000182932 0.000515661 12 6 0.000014552 -0.000056489 -0.000564869 13 6 0.000197768 0.000041923 -0.000136377 14 6 0.000246200 0.000709072 -0.000363929 15 6 -0.000196962 -0.000478377 -0.000076872 16 6 -0.000014970 0.000147067 0.000093072 17 6 -0.000116053 -0.000402808 -0.000200192 18 6 0.000062635 0.000571334 0.000016519 19 6 0.000072347 -0.000707633 0.000045523 20 6 -0.000196057 0.000693175 -0.000003221 21 6 -0.000100407 0.000012274 0.000216200 22 6 -0.000187088 0.000274653 0.000104540 23 6 -0.000249682 0.000127482 0.000153706 24 6 0.000213163 -0.000169767 -0.000173554 25 6 0.000056167 -0.000042032 -0.000004932 26 6 -0.000071586 0.000071691 0.000154870 27 6 0.000042682 -0.000188156 0.000046845 28 6 -0.000108324 0.001035310 -0.000261387 29 6 0.000096100 -0.000191193 -0.000247933 30 6 -0.000081509 0.000252617 0.000092863 31 6 0.000125887 -0.001658285 0.000532559 32 1 -0.000012975 -0.000012837 0.000077482 33 1 0.000010381 -0.000003837 -0.000043900 34 1 0.000012542 0.000001921 -0.000118361 35 1 0.000019705 -0.000002055 0.000025844 36 1 -0.000014790 -0.000017411 0.000025488 37 1 -0.000035720 0.000041750 -0.000011413 38 1 -0.000007986 0.000010004 0.000030235 39 1 -0.000000566 -0.000003567 0.000006469 40 1 0.000000319 0.000017227 -0.000012709 41 1 0.000007529 -0.000030808 0.000003730 42 1 -0.000002788 -0.000097554 0.000051992 43 1 -0.000031958 -0.000017161 -0.000082319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658285 RMS 0.000276850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001761817 RMS 0.000174390 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= -2.05D-05 DEPred=-4.82D-05 R= 4.26D-01 Trust test= 4.26D-01 RLast= 5.14D-02 DXMaxT set to 3.49D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00258 0.00883 0.01145 0.01159 0.01197 Eigenvalues --- 0.01282 0.01431 0.01574 0.01683 0.01703 Eigenvalues --- 0.01779 0.01795 0.01827 0.02020 0.02030 Eigenvalues --- 0.02062 0.02064 0.02095 0.02118 0.02125 Eigenvalues --- 0.02132 0.02166 0.02166 0.02179 0.02191 Eigenvalues --- 0.02197 0.02200 0.02241 0.02253 0.02267 Eigenvalues --- 0.02329 0.02443 0.02482 0.02514 0.02580 Eigenvalues --- 0.03024 0.04432 0.05484 0.06504 0.06785 Eigenvalues --- 0.07078 0.07854 0.09201 0.12185 0.12830 Eigenvalues --- 0.15586 0.15986 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16017 0.16049 Eigenvalues --- 0.16208 0.17097 0.19390 0.21724 0.22062 Eigenvalues --- 0.22227 0.22994 0.23402 0.23486 0.23616 Eigenvalues --- 0.23722 0.23963 0.24373 0.24871 0.24942 Eigenvalues --- 0.24963 0.24995 0.24998 0.25497 0.25811 Eigenvalues --- 0.27020 0.27626 0.27981 0.29641 0.34196 Eigenvalues --- 0.34363 0.34459 0.34891 0.35039 0.35212 Eigenvalues --- 0.35278 0.35307 0.35350 0.35382 0.35531 Eigenvalues --- 0.35732 0.35778 0.35853 0.35947 0.37275 Eigenvalues --- 0.40136 0.40989 0.41545 0.42303 0.42738 Eigenvalues --- 0.43484 0.43649 0.44242 0.45323 0.45438 Eigenvalues --- 0.45870 0.46517 0.46614 0.46664 0.48009 Eigenvalues --- 0.48522 0.49658 0.51183 0.51782 0.52205 Eigenvalues --- 0.53316 0.53892 0.54283 0.55807 0.56491 Eigenvalues --- 0.59595 0.63802 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.55636044D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.72500 0.16343 0.11157 Iteration 1 RMS(Cart)= 0.00602277 RMS(Int)= 0.00004237 Iteration 2 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35827 0.00019 -0.00035 0.00115 0.00079 3.35906 R2 3.18728 0.00016 -0.00040 0.00115 0.00074 3.18802 R3 2.55016 -0.00031 0.00032 -0.00103 -0.00071 2.54945 R4 2.59472 -0.00003 -0.00036 0.00095 0.00059 2.59531 R5 1.82734 -0.00004 -0.00039 0.00089 0.00050 1.82784 R6 2.66448 0.00053 -0.00013 0.00093 0.00080 2.66528 R7 2.56880 0.00009 0.00015 -0.00029 -0.00014 2.56867 R8 2.49563 -0.00055 -0.00003 -0.00028 -0.00031 2.49533 R9 2.55398 -0.00019 -0.00025 0.00054 0.00029 2.55427 R10 2.49506 -0.00010 -0.00004 0.00001 -0.00003 2.49504 R11 2.54399 0.00026 -0.00008 0.00040 0.00032 2.54431 R12 2.71924 -0.00017 0.00017 -0.00060 -0.00043 2.71881 R13 2.53599 -0.00019 -0.00000 -0.00020 -0.00020 2.53579 R14 2.52994 -0.00005 0.00028 -0.00078 -0.00051 2.52944 R15 2.19750 0.00002 0.00007 -0.00017 -0.00010 2.19741 R16 2.04380 -0.00008 -0.00012 0.00021 0.00009 2.04388 R17 2.04022 -0.00002 -0.00012 0.00026 0.00014 2.04037 R18 2.92728 0.00008 0.00000 0.00015 0.00015 2.92743 R19 2.05546 -0.00008 -0.00014 0.00022 0.00008 2.05554 R20 2.06476 -0.00005 -0.00014 0.00025 0.00011 2.06487 R21 2.95313 0.00021 0.00127 -0.00240 -0.00113 2.95200 R22 2.78772 0.00008 -0.00050 0.00131 0.00081 2.78853 R23 2.64042 0.00002 -0.00003 0.00009 0.00005 2.64047 R24 2.63596 0.00045 0.00029 0.00003 0.00032 2.63627 R25 2.62401 0.00001 -0.00008 0.00021 0.00013 2.62414 R26 2.04751 0.00000 -0.00011 0.00029 0.00018 2.04769 R27 2.64229 0.00020 0.00015 -0.00014 0.00000 2.64229 R28 2.61373 -0.00034 0.00021 -0.00087 -0.00065 2.61308 R29 2.06046 -0.00003 -0.00003 0.00003 0.00000 2.06046 R30 2.58723 -0.00039 0.00015 -0.00074 -0.00059 2.58664 R31 2.61286 -0.00019 0.00016 -0.00074 -0.00059 2.61227 R32 2.04987 -0.00001 -0.00002 -0.00006 -0.00009 2.04979 R33 2.65262 -0.00011 0.00005 -0.00018 -0.00013 2.65249 R34 2.04525 -0.00004 -0.00003 0.00002 -0.00001 2.04524 R35 2.77638 0.00008 0.00006 -0.00005 0.00001 2.77639 R36 2.64921 0.00008 0.00011 -0.00020 -0.00008 2.64913 R37 2.65052 0.00012 0.00001 0.00015 0.00016 2.65068 R38 2.62087 -0.00015 0.00003 -0.00026 -0.00023 2.62065 R39 2.05041 -0.00002 -0.00015 0.00034 0.00019 2.05060 R40 2.64888 0.00005 0.00003 0.00002 0.00005 2.64893 R41 2.05012 0.00001 -0.00010 0.00024 0.00014 2.05026 R42 2.65030 0.00010 0.00007 -0.00007 -0.00000 2.65030 R43 2.70232 -0.00008 -0.00010 0.00012 0.00002 2.70234 R44 2.61908 -0.00013 -0.00000 -0.00016 -0.00017 2.61891 R45 2.05037 0.00002 -0.00010 0.00025 0.00016 2.05053 R46 2.04975 -0.00002 -0.00006 0.00012 0.00005 2.04980 A1 1.55166 -0.00018 0.00003 -0.00049 -0.00046 1.55120 A2 1.90233 0.00000 0.00083 -0.00194 -0.00111 1.90122 A3 1.78757 -0.00021 -0.00080 0.00166 0.00086 1.78844 A4 1.78539 -0.00042 -0.00091 0.00166 0.00075 1.78615 A5 1.91651 0.00018 0.00055 -0.00104 -0.00049 1.91602 A6 2.11050 -0.00021 -0.00000 -0.00043 -0.00044 2.11006 A7 2.24819 0.00003 -0.00055 0.00151 0.00097 2.24916 A8 1.95588 -0.00009 -0.00016 -0.00000 -0.00016 1.95571 A9 2.01032 0.00041 0.00102 -0.00192 -0.00091 2.00941 A10 2.15121 -0.00018 -0.00048 0.00097 0.00049 2.15169 A11 2.12163 -0.00023 -0.00054 0.00094 0.00041 2.12203 A12 1.92487 0.00004 0.00014 -0.00036 -0.00022 1.92465 A13 2.21961 -0.00006 -0.00000 -0.00008 -0.00008 2.21953 A14 2.13870 0.00002 -0.00014 0.00044 0.00030 2.13900 A15 1.93069 -0.00006 0.00005 -0.00027 -0.00022 1.93047 A16 1.87990 0.00008 0.00015 0.00012 0.00027 1.88017 A17 1.91743 -0.00005 -0.00024 0.00019 -0.00005 1.91739 A18 1.92866 0.00005 0.00055 -0.00109 -0.00055 1.92811 A19 1.88992 -0.00001 -0.00018 0.00030 0.00011 1.89004 A20 1.91743 -0.00001 -0.00033 0.00077 0.00044 1.91787 A21 1.82952 -0.00022 -0.00040 0.00019 -0.00021 1.82931 A22 1.95419 0.00013 0.00036 -0.00076 -0.00040 1.95379 A23 1.96297 -0.00010 0.00012 -0.00231 -0.00219 1.96078 A24 1.90521 0.00025 0.00025 0.00070 0.00095 1.90617 A25 1.94479 0.00013 -0.00036 0.00143 0.00107 1.94586 A26 1.86783 -0.00015 0.00003 0.00082 0.00085 1.86867 A27 2.08474 0.00010 -0.00069 0.00114 0.00045 2.08519 A28 2.12509 0.00005 0.00085 -0.00110 -0.00025 2.12484 A29 2.06868 -0.00015 -0.00007 -0.00022 -0.00029 2.06838 A30 2.07382 0.00007 0.00022 -0.00024 -0.00002 2.07381 A31 2.13324 0.00005 -0.00028 0.00064 0.00037 2.13361 A32 2.07437 -0.00013 0.00015 -0.00069 -0.00054 2.07383 A33 2.06668 -0.00001 -0.00012 0.00022 0.00010 2.06678 A34 2.09067 0.00002 0.00030 -0.00070 -0.00041 2.09026 A35 2.12484 -0.00001 -0.00021 0.00057 0.00036 2.12521 A36 2.07241 -0.00017 0.00018 -0.00084 -0.00067 2.07175 A37 2.06487 0.00010 -0.00018 0.00070 0.00052 2.06539 A38 2.14482 0.00007 0.00001 0.00013 0.00014 2.14496 A39 2.08799 0.00038 -0.00016 0.00106 0.00090 2.08889 A40 2.05252 0.00023 0.00049 -0.00036 0.00013 2.05265 A41 2.09513 -0.00011 -0.00054 0.00058 0.00004 2.09517 A42 2.13442 -0.00012 -0.00000 -0.00015 -0.00015 2.13427 A43 2.22312 -0.00031 0.00004 -0.00154 -0.00150 2.22162 A44 2.04657 0.00019 0.00007 0.00079 0.00086 2.04743 A45 2.01349 0.00013 -0.00012 0.00075 0.00064 2.01413 A46 1.96761 0.00015 0.00015 0.00013 0.00027 1.96788 A47 2.19531 -0.00021 -0.00008 -0.00060 -0.00068 2.19463 A48 2.11883 0.00006 -0.00008 0.00045 0.00036 2.11920 A49 1.95012 0.00003 0.00013 -0.00019 -0.00006 1.95007 A50 2.10209 0.00001 -0.00038 0.00093 0.00055 2.10264 A51 2.23081 -0.00004 0.00026 -0.00072 -0.00046 2.23035 A52 1.99942 0.00009 -0.00016 0.00058 0.00042 1.99984 A53 2.09776 -0.00005 0.00012 -0.00041 -0.00029 2.09747 A54 2.18591 -0.00004 0.00003 -0.00017 -0.00014 2.18577 A55 2.12107 -0.00000 -0.00019 0.00041 0.00023 2.12129 A56 2.07925 0.00002 0.00006 -0.00011 -0.00005 2.07920 A57 2.08287 -0.00001 0.00013 -0.00030 -0.00018 2.08269 A58 2.10390 0.00006 -0.00006 0.00021 0.00015 2.10405 A59 2.10714 0.00000 0.00015 -0.00030 -0.00015 2.10699 A60 2.07207 -0.00006 -0.00009 0.00009 -0.00000 2.07207 A61 2.08784 -0.00004 -0.00017 0.00034 0.00016 2.08800 A62 2.10177 0.00002 -0.00010 0.00024 0.00014 2.10192 A63 2.09357 0.00002 0.00027 -0.00058 -0.00031 2.09326 A64 2.09984 0.00001 0.00030 -0.00069 -0.00039 2.09945 A65 2.09128 -0.00039 -0.00022 -0.00002 -0.00024 2.09104 A66 2.09207 0.00038 -0.00008 0.00071 0.00063 2.09269 A67 2.08709 0.00004 -0.00021 0.00054 0.00034 2.08743 A68 2.09319 -0.00001 0.00028 -0.00065 -0.00037 2.09283 A69 2.10290 -0.00004 -0.00008 0.00011 0.00003 2.10293 A70 2.10483 -0.00005 0.00001 -0.00010 -0.00009 2.10474 A71 2.07889 0.00000 0.00023 -0.00054 -0.00031 2.07857 A72 2.09947 0.00005 -0.00023 0.00064 0.00041 2.09987 A73 3.12133 0.00176 0.00728 0.01792 0.02520 3.14653 A74 3.14021 0.00008 0.00050 -0.00020 0.00029 3.14051 D1 -0.00963 0.00011 0.00090 0.00302 0.00391 -0.00572 D2 3.07472 0.00007 0.00052 0.00260 0.00312 3.07784 D3 0.00320 -0.00012 -0.00106 -0.00297 -0.00403 -0.00083 D4 3.12715 -0.00004 -0.00006 -0.00170 -0.00175 3.12540 D5 -2.88637 -0.00007 -0.00224 0.00534 0.00309 -2.88328 D6 -0.82305 0.00016 -0.00200 0.00589 0.00389 -0.81916 D7 1.28101 -0.00002 -0.00161 0.00476 0.00315 1.28416 D8 0.00345 0.00001 -0.00003 0.00108 0.00105 0.00450 D9 3.13613 0.00000 0.00022 -0.00062 -0.00040 3.13573 D10 -0.01091 -0.00001 -0.00003 -0.00057 -0.00060 -0.01151 D11 3.12991 -0.00000 0.00065 -0.00164 -0.00099 3.12892 D12 -0.01181 0.00000 -0.00009 0.00068 0.00059 -0.01122 D13 -3.02931 -0.00000 -0.00007 0.00028 0.00021 -3.02910 D14 0.00516 -0.00001 0.00007 -0.00110 -0.00103 0.00413 D15 -3.12768 -0.00000 -0.00018 0.00057 0.00039 -3.12729 D16 0.01506 0.00001 0.00008 -0.00008 0.00001 0.01507 D17 -3.12580 0.00000 -0.00055 0.00093 0.00038 -3.12542 D18 3.01996 -0.00001 0.00013 0.00015 0.00028 3.02024 D19 -0.12090 -0.00001 -0.00051 0.00116 0.00065 -0.12024 D20 1.75142 0.00008 0.00072 -0.00058 0.00013 1.75155 D21 -0.35809 0.00001 -0.00007 0.00084 0.00077 -0.35732 D22 -2.44620 -0.00000 0.00037 -0.00027 0.00011 -2.44610 D23 -1.24017 0.00007 0.00064 -0.00082 -0.00018 -1.24035 D24 2.93351 -0.00001 -0.00015 0.00061 0.00045 2.93396 D25 0.84540 -0.00002 0.00029 -0.00050 -0.00021 0.84519 D26 0.01356 -0.00006 -0.00046 -0.00218 -0.00264 0.01092 D27 -3.07363 -0.00002 -0.00010 -0.00174 -0.00185 -3.07548 D28 -0.01130 -0.00003 -0.00037 -0.00012 -0.00049 -0.01179 D29 -3.13910 0.00001 0.00032 0.00000 0.00033 -3.13877 D30 1.20642 0.00005 0.00060 0.00297 0.00357 1.20999 D31 -0.88982 -0.00010 0.00027 0.00341 0.00367 -0.88615 D32 -2.94903 -0.00015 0.00029 0.00109 0.00138 -2.94765 D33 -2.99648 0.00014 0.00116 0.00225 0.00341 -2.99307 D34 1.19046 -0.00001 0.00083 0.00268 0.00351 1.19397 D35 -0.86875 -0.00005 0.00085 0.00037 0.00122 -0.86753 D36 -0.89564 0.00015 0.00097 0.00272 0.00369 -0.89195 D37 -2.99188 -0.00000 0.00064 0.00315 0.00379 -2.98809 D38 1.23209 -0.00004 0.00066 0.00084 0.00150 1.23359 D39 -0.07422 -0.00014 -0.00004 -0.00639 -0.00643 -0.08064 D40 -3.11043 -0.00017 -0.00104 -0.00434 -0.00538 -3.11581 D41 1.94352 -0.00019 -0.00016 -0.00617 -0.00633 1.93718 D42 -1.09270 -0.00022 -0.00116 -0.00412 -0.00528 -1.09798 D43 -2.23272 0.00001 -0.00044 -0.00358 -0.00402 -2.23674 D44 1.01425 -0.00002 -0.00144 -0.00153 -0.00296 1.01129 D45 0.13402 -0.00010 -0.00050 -0.00011 -0.00061 0.13340 D46 -3.00975 -0.00009 -0.00060 0.00016 -0.00044 -3.01019 D47 -1.91449 0.00017 0.00016 0.00021 0.00038 -1.91412 D48 1.22492 0.00017 0.00007 0.00048 0.00055 1.22547 D49 2.28710 -0.00011 0.00005 -0.00197 -0.00192 2.28518 D50 -0.85667 -0.00011 -0.00005 -0.00170 -0.00175 -0.85842 D51 -3.06574 0.00000 -0.00119 0.00287 0.00168 -3.06406 D52 0.01142 -0.00005 0.00064 -0.00227 -0.00163 0.00979 D53 -0.02611 0.00005 -0.00017 0.00083 0.00066 -0.02545 D54 3.05104 -0.00001 0.00166 -0.00431 -0.00264 3.04840 D55 0.02139 -0.00003 0.00238 -0.00516 -0.00278 0.01860 D56 3.11224 -0.00002 0.00119 -0.00351 -0.00232 3.10992 D57 -3.01576 -0.00007 0.00143 -0.00321 -0.00179 -3.01755 D58 0.07509 -0.00006 0.00023 -0.00155 -0.00132 0.07377 D59 3.13647 0.00000 0.00044 -0.00123 -0.00079 3.13568 D60 -0.05324 -0.00000 -0.00025 0.00087 0.00062 -0.05262 D61 0.05711 0.00004 -0.00132 0.00369 0.00237 0.05948 D62 -3.13260 0.00004 -0.00200 0.00578 0.00378 -3.12882 D63 -3.10472 -0.00003 -0.00008 0.00019 0.00011 -3.10461 D64 0.08552 -0.00001 -0.00022 0.00041 0.00020 0.08572 D65 0.08563 -0.00003 0.00063 -0.00196 -0.00133 0.08430 D66 -3.00731 -0.00000 0.00049 -0.00174 -0.00124 -3.00856 D67 -0.03696 0.00001 -0.00057 0.00127 0.00070 -0.03626 D68 3.05362 -0.00001 -0.00043 0.00105 0.00062 3.05424 D69 3.04665 0.00005 -0.00105 0.00215 0.00110 3.04774 D70 -0.04300 0.00003 0.00014 0.00048 0.00062 -0.04238 D71 0.07188 0.00000 0.00099 -0.00231 -0.00132 0.07056 D72 -3.13156 -0.00003 0.00059 -0.00278 -0.00219 -3.13375 D73 -3.06757 -0.00000 0.00108 -0.00257 -0.00149 -3.06906 D74 0.01217 -0.00004 0.00068 -0.00304 -0.00236 0.00981 D75 0.00381 0.00012 0.00107 0.00247 0.00354 0.00736 D76 3.13081 0.00008 0.00034 0.00234 0.00268 3.13349 D77 -3.11852 0.00003 -0.00002 0.00106 0.00105 -3.11748 D78 0.00847 -0.00001 -0.00075 0.00093 0.00018 0.00865 D79 -2.97433 -0.00003 -0.00020 -0.00098 -0.00117 -2.97551 D80 0.16453 -0.00002 -0.00012 -0.00085 -0.00097 0.16356 D81 0.18262 0.00001 0.00058 -0.00085 -0.00027 0.18235 D82 -2.96170 0.00002 0.00066 -0.00072 -0.00006 -2.96176 D83 -3.13916 0.00001 -0.00003 0.00027 0.00023 -3.13892 D84 0.01574 0.00001 -0.00017 0.00058 0.00041 0.01616 D85 0.00518 -0.00000 -0.00011 0.00014 0.00002 0.00520 D86 -3.12311 -0.00000 -0.00025 0.00045 0.00020 -3.12291 D87 3.13928 -0.00001 0.00002 -0.00027 -0.00025 3.13904 D88 0.00013 -0.00001 0.00017 -0.00061 -0.00045 -0.00032 D89 -0.00498 0.00000 0.00010 -0.00014 -0.00004 -0.00502 D90 3.13905 0.00000 0.00024 -0.00049 -0.00024 3.13881 D91 -0.00185 0.00000 0.00005 -0.00001 0.00004 -0.00181 D92 -3.13883 -0.00000 -0.00002 0.00000 -0.00001 -3.13884 D93 3.12670 0.00001 0.00019 -0.00033 -0.00013 3.12657 D94 -0.01028 -0.00000 0.00012 -0.00031 -0.00019 -0.01047 D95 -0.00173 -0.00000 0.00002 -0.00011 -0.00009 -0.00182 D96 -3.14125 -0.00001 -0.00006 -0.00009 -0.00015 -3.14140 D97 3.13527 0.00000 0.00009 -0.00012 -0.00004 3.13524 D98 -0.00425 -0.00000 0.00001 -0.00011 -0.00009 -0.00434 D99 0.00192 0.00000 -0.00003 0.00011 0.00008 0.00200 D100 -3.14144 -0.00000 -0.00008 0.00015 0.00007 -3.14137 D101 3.14144 0.00001 0.00004 0.00009 0.00013 3.14158 D102 -0.00192 0.00001 -0.00001 0.00014 0.00013 -0.00179 D103 0.00146 -0.00000 -0.00003 0.00002 -0.00001 0.00145 D104 3.14059 -0.00000 -0.00018 0.00037 0.00019 3.14078 D105 -3.13835 0.00000 0.00003 -0.00003 -0.00000 -3.13836 D106 0.00077 0.00000 -0.00012 0.00032 0.00020 0.00097 Item Value Threshold Converged? Maximum Force 0.001762 0.000002 NO RMS Force 0.000174 0.000001 NO Maximum Displacement 0.037705 0.000006 NO RMS Displacement 0.006021 0.000004 NO Predicted change in Energy=-2.777365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179687 5.331962 7.761517 2 9 0 -0.094309 7.412532 1.279100 3 9 0 2.988601 10.131985 4.856277 4 8 0 2.681945 5.904043 5.077166 5 1 0 1.731440 5.733154 5.023164 6 7 0 4.841572 6.197998 1.551942 7 7 0 4.820261 8.207938 2.588729 8 7 0 4.678023 7.207566 3.486512 9 7 0 1.870988 7.713697 8.779965 10 7 0 -0.070146 9.162489 15.981586 11 6 0 4.917100 7.551151 1.447462 12 6 0 4.681915 6.020772 2.850687 13 6 0 4.398785 7.490045 4.869330 14 6 0 2.892044 7.295478 5.172104 15 6 0 2.050019 8.086106 4.120366 16 6 0 1.295188 7.384896 3.176479 17 6 0 0.626449 8.098179 2.190413 18 6 0 0.639194 9.495943 2.156253 19 6 0 1.420389 10.175537 3.072754 20 6 0 2.125430 9.475051 4.013936 21 6 0 2.534677 7.827394 6.501326 22 6 0 2.184505 7.104340 7.626259 23 6 0 1.759863 5.490363 9.387777 24 6 0 1.641474 6.837125 9.765145 25 6 0 1.279431 7.312655 11.107291 26 6 0 1.224962 6.441281 12.204080 27 6 0 0.877679 6.911668 13.461581 28 6 0 0.581097 8.270575 13.635710 29 6 0 0.636702 9.151989 12.546231 30 6 0 0.984690 8.671270 11.293854 31 6 0 0.222778 8.759678 14.930832 32 1 0 5.056193 8.067004 0.507059 33 1 0 4.566266 5.082146 3.371639 34 1 0 1.263462 6.302082 3.150378 35 1 0 -0.004644 10.001953 1.436334 36 1 0 2.545141 8.904923 6.625411 37 1 0 1.601570 4.613219 10.001719 38 1 0 1.465383 5.389408 12.088880 39 1 0 0.838618 6.236005 14.309561 40 1 0 0.406110 10.202771 12.688049 41 1 0 1.030554 9.342581 10.443070 42 1 0 4.696302 8.518045 5.063979 43 1 0 4.967610 6.811004 5.509091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177852 0.000000 3 F 5.668772 5.449399 0.000000 4 O 2.790212 4.940489 4.244799 0.000000 5 H 2.803650 4.491291 4.577993 0.967253 0.000000 6 N 6.811350 5.090429 5.461537 4.144588 4.683844 7 N 6.480864 5.147893 3.492665 4.009070 4.646702 8 N 5.294832 5.262113 3.644534 2.865952 3.635594 9 N 2.608677 7.759902 4.742626 4.200383 4.249185 10 N 9.343672 14.806283 11.578789 11.708879 11.622954 11 C 7.230873 5.016152 4.690398 4.569861 5.122420 12 C 5.554445 5.217203 4.877681 2.995115 3.675280 13 C 4.236327 5.751840 2.994768 2.346516 3.197665 14 C 3.326847 4.907900 2.855668 1.410406 1.951933 15 C 4.567286 3.622794 2.368147 2.464994 2.540260 16 C 5.100926 2.351917 3.638113 2.780042 2.515714 17 C 6.411061 1.349109 4.101580 4.168050 3.852120 18 C 7.150583 2.376558 3.635160 5.060268 4.854974 19 C 6.783896 3.625699 2.375319 4.884143 4.861648 20 C 5.586814 4.081735 1.373377 3.767262 3.895583 21 C 2.818027 5.861342 2.867643 2.397748 2.686260 22 C 1.777538 6.750882 4.181627 2.861125 2.976831 23 C 1.687028 8.537173 6.602193 4.427497 4.371453 24 C 2.563145 8.680841 6.063649 4.891868 4.869623 25 C 3.990965 9.924236 7.067182 6.349302 6.302041 26 C 4.677441 11.047126 8.409633 7.294130 7.233499 27 C 6.056520 12.231454 9.427497 8.635341 8.562983 28 C 6.759961 12.404766 9.291898 9.124841 9.051947 29 C 6.314024 11.424024 8.101063 8.397565 8.335671 30 C 5.005637 10.151057 6.898677 7.013232 6.965035 31 C 8.183997 13.721703 10.537061 10.549734 10.468896 32 H 8.269335 5.249005 5.239731 5.585815 6.074211 33 H 5.002919 5.615192 5.494911 2.671142 3.344784 34 H 4.800334 2.564824 4.533690 2.425498 2.012464 35 H 8.160151 2.595739 4.546695 6.104612 5.839691 36 H 3.767007 6.146297 2.198221 3.379505 3.645465 37 H 2.422667 9.316450 7.671780 5.204292 5.104618 38 H 4.386296 11.107520 8.781957 7.135054 7.079073 39 H 6.744823 13.116687 10.448238 9.420466 9.342760 40 H 7.151299 11.755848 8.246874 9.032388 8.971312 41 H 4.959465 9.432324 5.972383 6.583582 6.549395 42 H 4.874545 6.204629 2.358853 3.300123 4.067885 43 H 3.877307 6.624024 3.920658 2.496678 3.445386 6 7 8 9 10 6 N 0.000000 7 N 2.261689 0.000000 8 N 2.188273 1.351661 0.000000 9 N 7.960279 6.875601 6.013007 0.000000 10 N 15.528291 14.289712 13.509023 7.598048 0.000000 11 C 1.359280 1.320317 2.081570 7.941714 15.450236 12 C 1.320470 2.207137 1.346391 6.776698 14.313384 13 C 3.587550 2.427787 1.438733 4.661850 12.093413 14 C 4.255666 3.350287 2.457370 3.772814 11.362447 15 C 4.237278 3.167806 2.842535 4.677885 12.097200 16 C 4.077338 3.667286 3.401637 5.642581 12.999798 17 C 4.667504 4.214115 4.346069 6.717061 13.849709 18 C 5.376023 4.396285 4.828913 6.969023 13.847533 19 C 5.462433 3.957886 4.426311 6.231850 13.034029 20 C 4.917105 3.301349 3.454764 5.087449 12.171396 21 C 5.698518 4.547211 3.750630 2.376048 9.921840 22 C 6.691696 5.791532 4.833818 1.341882 8.895556 23 C 8.449734 7.935887 6.803629 2.307596 7.766065 24 C 8.837750 7.967732 6.984203 1.338520 6.854276 25 C 10.258460 9.268490 8.344923 2.434588 5.385350 26 C 11.251983 10.416440 9.407806 3.709576 4.832373 27 C 12.572243 11.638006 10.678585 4.852571 3.509272 28 C 12.979395 11.832592 10.996409 5.054918 2.592829 29 C 12.135955 10.841828 10.108984 4.216267 3.507336 30 C 10.765569 9.523942 8.760007 2.832332 4.829990 31 C 14.383677 13.182138 12.378640 6.453204 1.162817 32 H 2.151981 2.099733 3.123906 8.871941 16.338312 33 H 2.152259 3.232342 2.131454 6.590870 14.041234 34 H 3.920294 4.074132 3.548537 5.835580 13.213642 35 H 6.161919 5.275056 5.825736 7.917262 14.569603 36 H 6.192021 4.685804 4.157269 2.552568 9.718234 37 H 9.187376 8.845021 7.657880 3.343386 7.697357 38 H 11.094122 10.461940 9.360955 4.063958 5.634461 39 H 13.370937 12.534748 11.524902 5.815995 3.490820 40 H 12.638213 11.200909 10.577749 4.859473 3.486602 41 H 10.171746 8.794314 8.139779 2.474976 5.649702 42 H 4.211665 2.497678 2.050875 4.736869 11.930150 43 H 4.006332 3.240625 2.081334 4.593750 11.856712 11 12 13 14 15 11 C 0.000000 12 C 2.089596 0.000000 13 C 3.461440 2.512736 0.000000 14 C 4.247255 3.196480 1.549128 0.000000 15 C 3.956102 3.578346 2.536324 1.562130 0.000000 16 C 4.016887 3.665637 3.536823 2.557433 1.397279 17 C 4.388724 4.604171 4.666578 3.829847 2.398211 18 C 4.752377 5.376118 5.051628 4.360360 2.799252 19 C 4.664329 5.286675 4.394360 3.855876 2.420671 20 C 4.252247 4.452056 3.136892 2.584490 1.395057 21 C 5.594086 4.604528 2.500423 1.475628 2.443522 22 C 6.770838 5.497023 3.557030 2.561255 3.643246 23 C 8.789971 7.180060 5.601696 4.723577 5.879430 24 C 8.967910 7.597397 5.656684 4.782263 5.795722 25 C 10.324815 9.023157 6.976675 6.150387 7.071715 26 C 11.426658 9.980646 8.060497 7.277191 8.290513 27 C 12.691136 11.307386 9.303736 8.539345 9.487465 28 C 12.956539 11.755639 9.593404 8.827453 9.629826 29 C 12.002798 10.962291 8.709198 7.931643 8.609807 30 C 10.661611 9.590708 7.370607 6.557944 7.275732 31 C 14.328240 13.164931 10.967444 10.222605 10.984475 32 H 1.081577 3.133647 4.449098 5.200138 4.700365 33 H 3.149845 1.079715 2.840617 3.308100 3.989469 34 H 4.220090 3.443075 3.767798 2.779656 2.177680 35 H 5.498192 6.309836 6.122527 5.447181 3.885375 36 H 5.854062 5.208902 2.919194 2.196077 2.681578 37 H 9.633249 7.912457 6.514749 5.673184 6.844879 38 H 11.394176 9.802494 8.070900 7.315071 8.432746 39 H 13.557183 12.088137 10.166876 9.425082 10.426412 40 H 12.398828 11.512833 9.188727 8.433366 8.977077 41 H 9.961697 9.055999 6.770779 5.953054 6.526456 42 H 3.750044 3.336950 1.087744 2.182133 2.842497 43 H 4.128826 2.788046 1.092682 2.157835 3.473727 16 17 18 19 20 16 C 0.000000 17 C 1.388636 0.000000 18 C 2.434689 1.398240 0.000000 19 C 2.795373 2.392547 1.382782 0.000000 20 C 2.399872 2.732757 2.379143 1.368791 0.000000 21 C 3.575856 4.722143 5.025592 4.302386 3.011539 22 C 4.546443 5.741400 6.166743 5.545316 4.321185 23 C 6.510407 7.738694 8.342393 7.870554 6.699966 24 C 6.620460 7.745780 8.122138 7.482110 6.345807 25 C 7.931157 8.975196 9.235677 8.530519 7.463736 26 C 9.077055 10.167451 10.518218 9.867318 8.780265 27 C 10.304446 11.336232 11.599388 10.902987 9.868425 28 C 10.520926 11.446686 11.544819 10.766120 9.819077 29 C 9.557640 10.409303 10.395670 9.560784 8.667222 30 C 8.224533 9.128494 9.181242 8.368939 7.412459 31 C 11.882967 12.763966 12.802553 12.002206 11.104524 32 H 4.662213 4.738912 4.926621 4.924203 4.782275 33 H 4.005083 5.100383 6.031638 5.994039 5.066343 34 H 1.083592 2.133842 3.402755 3.877409 3.399478 35 H 3.400979 2.142725 1.090347 2.176860 3.385096 36 H 3.970894 4.899125 4.894417 3.937119 2.705735 37 H 7.372921 8.608851 9.290775 8.887225 7.730807 38 H 9.134650 10.296645 10.779763 10.207820 9.073745 39 H 11.201515 12.263216 12.584509 11.921586 10.869554 40 H 9.959963 10.708792 10.558062 9.668682 8.872760 41 H 7.530333 8.355728 8.297470 7.427472 6.523041 42 H 4.051452 4.999738 5.086382 4.176586 2.937318 43 H 4.388293 5.613923 6.098001 5.462472 4.172604 21 22 23 24 25 21 C 0.000000 22 C 1.382353 0.000000 23 C 3.793896 2.426559 0.000000 24 C 3.525756 2.222863 1.403635 0.000000 25 C 4.801615 3.602795 2.551135 1.469204 0.000000 26 C 6.013157 4.724067 3.020253 2.505709 1.401858 27 C 7.213137 5.982968 4.403889 3.775259 2.421751 28 C 7.410285 6.328074 5.211910 4.261508 2.792523 29 C 6.472846 5.549296 4.964356 3.755343 2.422148 30 C 5.107143 4.164862 3.788429 2.476369 1.402681 31 C 8.790370 7.742435 6.616382 5.691505 4.222542 32 H 6.507434 7.736687 9.816925 9.944097 11.278204 33 H 4.632351 5.278621 6.651048 7.246466 8.695904 34 H 3.895050 4.639553 6.309552 6.647128 8.020846 35 H 6.068855 7.176608 9.310928 9.060626 10.119712 36 H 1.084700 2.091376 4.461675 3.866566 4.921848 37 H 4.842969 3.491176 1.082295 2.236809 2.934794 38 H 6.189339 4.834575 2.718983 2.743471 2.167250 39 H 8.147249 6.872550 5.062473 4.653777 3.407055 40 H 6.960514 6.195537 5.910266 4.625697 3.407970 41 H 4.482802 3.778326 4.060187 2.666480 2.150286 42 H 2.686185 3.856548 6.040262 5.853070 7.046247 43 H 2.817223 3.509148 5.203647 5.401653 6.722660 26 27 28 29 30 26 C 0.000000 27 C 1.386787 0.000000 28 C 2.410486 1.401752 0.000000 29 C 2.794826 2.432072 1.402479 0.000000 30 C 2.420556 2.794046 2.409924 1.385870 0.000000 31 C 3.716788 2.450048 1.430019 2.451849 3.716979 32 H 12.415378 13.660689 13.871893 12.870538 11.545442 33 H 9.540627 10.897695 11.462931 10.778600 9.405901 34 H 9.054854 10.336409 10.690313 9.838539 8.485692 35 H 11.407658 12.447286 12.335540 11.160806 9.996009 36 H 6.239707 7.313462 7.307815 6.225696 4.927876 37 H 2.886874 4.216342 5.255807 5.292064 4.303247 38 H 1.085132 2.132366 3.387590 3.879807 3.410829 39 H 2.150454 1.084950 2.158672 3.413658 3.878961 40 H 3.879891 3.413516 2.159182 1.085094 2.150356 41 H 3.399484 3.878675 3.397671 2.148193 1.084710 42 H 8.206351 9.363870 9.511611 8.536178 7.253336 43 H 7.678996 8.943141 9.349534 8.588266 7.265516 31 32 33 34 35 31 C 0.000000 32 H 15.227834 0.000000 33 H 12.884295 4.165960 0.000000 34 H 12.078986 4.948423 3.527848 0.000000 35 H 13.553466 5.497240 6.988785 4.270256 0.000000 36 H 8.625224 6.666462 5.411616 4.526956 5.884845 37 H 6.587135 10.677622 7.277861 7.064521 10.246180 38 H 4.580337 12.417810 9.257438 8.987244 11.700995 39 H 2.670985 14.548181 11.613134 11.167463 13.439250 40 H 2.673239 13.212165 11.415918 10.340097 11.261001 41 H 4.596987 10.796165 8.980962 7.904570 9.089978 42 H 10.836309 4.593308 3.832273 4.511845 6.120514 43 H 10.727533 5.158073 2.778260 4.420774 7.175850 36 37 38 39 40 36 H 0.000000 37 H 5.541525 0.000000 38 H 6.585910 2.230976 0.000000 39 H 8.311529 4.666159 2.457842 0.000000 40 H 6.558616 6.315741 4.964830 4.307157 0.000000 41 H 4.130380 4.784110 4.304108 4.963608 2.483906 42 H 2.686119 7.014720 8.341249 10.274737 8.909012 43 H 3.391021 6.028614 7.588159 9.737940 9.156899 41 42 43 41 H 0.000000 42 H 6.561416 0.000000 43 H 6.800988 1.784859 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3395237 0.0578723 0.0550273 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6802516103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.6354675858 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.008052 -0.004992 0.003750 Rot= 1.000000 0.000127 -0.000010 -0.000299 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2279 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2482 1705. Error on total polarization charges = 0.00926 SCF Done: E(RAPFD) = -1753.58809697 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000125133 -0.000197167 0.000106909 2 9 -0.000027942 -0.000055273 0.000071261 3 9 -0.000063664 -0.000036452 -0.000237160 4 8 -0.000231023 -0.000438057 -0.000000545 5 1 0.000264178 -0.000012554 -0.000080643 6 7 -0.000131400 -0.000553275 -0.000101656 7 7 -0.000070235 0.000609130 0.000198859 8 7 0.000159247 0.000073391 -0.000570215 9 7 -0.000069882 0.000123848 -0.000244201 10 7 0.000021061 -0.000137735 0.000193773 11 6 0.000053923 -0.000336204 0.000926249 12 6 -0.000003704 0.000063433 -0.000414379 13 6 -0.000012189 0.000119826 -0.000021065 14 6 0.000033716 0.000407993 0.000052037 15 6 -0.000147050 -0.000127160 -0.000150775 16 6 0.000090957 0.000101785 -0.000057009 17 6 0.000023148 -0.000263661 -0.000173795 18 6 -0.000005206 0.000395778 0.000006816 19 6 0.000100265 -0.000298500 0.000108542 20 6 -0.000072603 0.000484499 0.000237166 21 6 0.000126070 -0.000032676 -0.000082010 22 6 0.000111827 0.000080264 0.000155091 23 6 0.000095125 0.000084343 0.000044632 24 6 0.000002912 -0.000220473 0.000075799 25 6 -0.000009734 0.000010508 0.000039641 26 6 0.000014709 -0.000138231 0.000046687 27 6 0.000019712 -0.000113668 0.000049991 28 6 0.000035908 -0.000198141 0.000139912 29 6 -0.000014136 0.000174506 -0.000042990 30 6 -0.000030221 0.000100874 0.000078738 31 6 -0.000040591 0.000297752 -0.000400795 32 1 -0.000039108 -0.000037718 0.000120471 33 1 0.000039009 0.000047982 -0.000048583 34 1 -0.000024998 0.000043673 0.000006804 35 1 0.000005605 -0.000035148 0.000026200 36 1 -0.000022498 -0.000025101 0.000013777 37 1 0.000002351 0.000016957 -0.000038221 38 1 -0.000028718 0.000068299 0.000030023 39 1 0.000011155 -0.000004070 -0.000055476 40 1 0.000012772 -0.000025686 -0.000032578 41 1 -0.000021882 -0.000002601 0.000055826 42 1 0.000036442 -0.000071846 0.000025639 43 1 -0.000068173 0.000056555 -0.000058746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926249 RMS 0.000184382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719371 RMS 0.000134392 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= -2.00D-05 DEPred=-2.78D-05 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 5.8662D-01 1.0002D-01 Trust test= 7.19D-01 RLast= 3.33D-02 DXMaxT set to 3.49D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00265 0.00824 0.01143 0.01152 0.01185 Eigenvalues --- 0.01299 0.01462 0.01574 0.01688 0.01705 Eigenvalues --- 0.01783 0.01796 0.01834 0.02016 0.02025 Eigenvalues --- 0.02062 0.02065 0.02104 0.02124 0.02132 Eigenvalues --- 0.02142 0.02166 0.02167 0.02174 0.02195 Eigenvalues --- 0.02198 0.02200 0.02242 0.02257 0.02284 Eigenvalues --- 0.02326 0.02449 0.02482 0.02516 0.02620 Eigenvalues --- 0.03280 0.04653 0.05497 0.06584 0.07068 Eigenvalues --- 0.07802 0.08309 0.09190 0.12476 0.12869 Eigenvalues --- 0.15618 0.15986 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16016 0.16103 Eigenvalues --- 0.16206 0.17241 0.19425 0.21943 0.22063 Eigenvalues --- 0.22582 0.23006 0.23385 0.23501 0.23605 Eigenvalues --- 0.23722 0.24024 0.24395 0.24931 0.24954 Eigenvalues --- 0.24994 0.24996 0.25354 0.25593 0.25878 Eigenvalues --- 0.26886 0.27839 0.28784 0.32997 0.33597 Eigenvalues --- 0.34355 0.34469 0.34898 0.35037 0.35200 Eigenvalues --- 0.35276 0.35306 0.35360 0.35410 0.35550 Eigenvalues --- 0.35732 0.35790 0.35928 0.36206 0.37024 Eigenvalues --- 0.40078 0.41021 0.41547 0.42292 0.42533 Eigenvalues --- 0.43365 0.43561 0.44240 0.45325 0.45403 Eigenvalues --- 0.46397 0.46530 0.46657 0.47053 0.47984 Eigenvalues --- 0.48702 0.49606 0.51141 0.51615 0.52205 Eigenvalues --- 0.53717 0.53932 0.54168 0.55670 0.56394 Eigenvalues --- 0.59854 0.65611 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.50668840D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89844 0.14870 0.04375 -0.09089 Iteration 1 RMS(Cart)= 0.00511813 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35906 0.00018 0.00006 0.00050 0.00056 3.35962 R2 3.18802 -0.00002 0.00005 0.00031 0.00036 3.18838 R3 2.54945 -0.00001 -0.00001 -0.00025 -0.00026 2.54919 R4 2.59531 -0.00020 0.00016 -0.00087 -0.00071 2.59460 R5 1.82784 -0.00025 0.00013 -0.00037 -0.00023 1.82761 R6 2.66528 0.00045 -0.00011 0.00095 0.00084 2.66612 R7 2.56867 0.00016 -0.00006 0.00025 0.00019 2.56885 R8 2.49533 -0.00055 0.00005 -0.00061 -0.00056 2.49477 R9 2.55427 -0.00041 0.00004 -0.00036 -0.00032 2.55395 R10 2.49504 -0.00010 0.00003 -0.00017 -0.00013 2.49490 R11 2.54431 0.00019 -0.00001 0.00028 0.00026 2.54457 R12 2.71881 -0.00008 -0.00002 -0.00016 -0.00017 2.71864 R13 2.53579 -0.00002 0.00008 -0.00034 -0.00026 2.53553 R14 2.52944 0.00020 -0.00008 0.00049 0.00041 2.52985 R15 2.19741 0.00012 -0.00002 0.00008 0.00006 2.19746 R16 2.04388 -0.00013 0.00004 -0.00024 -0.00019 2.04369 R17 2.04037 -0.00007 0.00005 -0.00014 -0.00010 2.04027 R18 2.92743 -0.00005 -0.00003 -0.00010 -0.00013 2.92729 R19 2.05554 -0.00005 0.00008 -0.00016 -0.00008 2.05546 R20 2.06487 -0.00010 0.00006 -0.00023 -0.00017 2.06470 R21 2.95200 0.00028 -0.00062 0.00167 0.00105 2.95305 R22 2.78853 0.00005 0.00019 -0.00026 -0.00007 2.78847 R23 2.64047 -0.00000 0.00002 -0.00007 -0.00005 2.64043 R24 2.63627 0.00026 -0.00028 0.00082 0.00054 2.63681 R25 2.62414 -0.00001 0.00002 -0.00001 0.00001 2.62415 R26 2.04769 -0.00004 0.00003 -0.00008 -0.00005 2.04764 R27 2.64229 0.00023 -0.00012 0.00064 0.00052 2.64281 R28 2.61308 -0.00004 0.00007 -0.00057 -0.00050 2.61258 R29 2.06046 -0.00004 0.00002 -0.00012 -0.00010 2.06036 R30 2.58664 -0.00019 0.00007 -0.00054 -0.00047 2.58617 R31 2.61227 0.00021 0.00005 0.00026 0.00032 2.61258 R32 2.04979 -0.00002 0.00003 -0.00010 -0.00007 2.04972 R33 2.65249 -0.00008 0.00003 -0.00044 -0.00041 2.65208 R34 2.04524 -0.00004 0.00003 -0.00011 -0.00008 2.04516 R35 2.77639 0.00011 -0.00003 0.00024 0.00021 2.77660 R36 2.64913 0.00008 -0.00005 0.00017 0.00013 2.64925 R37 2.65068 0.00012 -0.00005 0.00024 0.00019 2.65088 R38 2.62065 -0.00005 0.00004 -0.00015 -0.00012 2.62053 R39 2.05060 -0.00008 0.00005 -0.00016 -0.00011 2.05049 R40 2.64893 0.00009 -0.00005 0.00021 0.00016 2.64909 R41 2.05026 -0.00004 0.00003 -0.00008 -0.00005 2.05020 R42 2.65030 0.00006 -0.00003 0.00012 0.00009 2.65039 R43 2.70234 -0.00013 0.00006 -0.00027 -0.00021 2.70213 R44 2.61891 -0.00010 0.00005 -0.00021 -0.00016 2.61875 R45 2.05053 -0.00003 0.00002 -0.00005 -0.00003 2.05050 R46 2.04980 -0.00005 0.00003 -0.00011 -0.00008 2.04973 A1 1.55120 0.00002 0.00012 -0.00029 -0.00016 1.55104 A2 1.90122 0.00012 -0.00028 0.00058 0.00030 1.90152 A3 1.78844 -0.00052 0.00021 -0.00132 -0.00111 1.78732 A4 1.78615 -0.00069 0.00028 -0.00175 -0.00146 1.78468 A5 1.91602 0.00038 -0.00017 0.00091 0.00073 1.91675 A6 2.11006 -0.00020 0.00009 -0.00064 -0.00054 2.10952 A7 2.24916 -0.00018 0.00007 -0.00038 -0.00031 2.24885 A8 1.95571 0.00003 0.00019 -0.00022 -0.00003 1.95568 A9 2.00941 0.00072 -0.00030 0.00192 0.00162 2.01103 A10 2.15169 -0.00033 0.00013 -0.00085 -0.00072 2.15097 A11 2.12203 -0.00038 0.00017 -0.00106 -0.00088 2.12115 A12 1.92465 0.00011 -0.00001 0.00024 0.00022 1.92488 A13 2.21953 -0.00008 -0.00001 -0.00017 -0.00018 2.21936 A14 2.13900 -0.00003 0.00002 -0.00007 -0.00005 2.13895 A15 1.93047 -0.00007 0.00002 -0.00010 -0.00009 1.93038 A16 1.88017 0.00006 -0.00009 0.00083 0.00075 1.88092 A17 1.91739 -0.00001 0.00008 -0.00063 -0.00055 1.91683 A18 1.92811 0.00008 -0.00016 0.00086 0.00070 1.92881 A19 1.89004 -0.00004 0.00003 -0.00065 -0.00063 1.88941 A20 1.91787 -0.00002 0.00012 -0.00031 -0.00019 1.91769 A21 1.82931 -0.00015 0.00026 -0.00120 -0.00095 1.82836 A22 1.95379 0.00003 -0.00017 0.00021 0.00004 1.95383 A23 1.96078 0.00010 0.00056 -0.00061 -0.00005 1.96073 A24 1.90617 0.00011 -0.00037 0.00078 0.00041 1.90658 A25 1.94586 -0.00005 -0.00008 0.00024 0.00016 1.94603 A26 1.86867 -0.00003 -0.00022 0.00060 0.00038 1.86906 A27 2.08519 -0.00002 0.00037 -0.00071 -0.00035 2.08484 A28 2.12484 0.00008 -0.00048 0.00076 0.00028 2.12512 A29 2.06838 -0.00006 0.00008 -0.00002 0.00006 2.06845 A30 2.07381 0.00012 -0.00015 0.00068 0.00053 2.07433 A31 2.13361 -0.00005 0.00011 -0.00038 -0.00027 2.13334 A32 2.07383 -0.00007 0.00003 -0.00026 -0.00023 2.07360 A33 2.06678 -0.00004 0.00004 -0.00008 -0.00004 2.06673 A34 2.09026 0.00014 -0.00010 0.00045 0.00035 2.09061 A35 2.12521 -0.00009 0.00006 -0.00041 -0.00035 2.12485 A36 2.07175 -0.00007 0.00011 -0.00087 -0.00076 2.07098 A37 2.06539 0.00001 -0.00005 0.00040 0.00035 2.06574 A38 2.14496 0.00005 -0.00006 0.00047 0.00040 2.14537 A39 2.08889 0.00019 -0.00025 0.00192 0.00167 2.09056 A40 2.05265 0.00015 -0.00042 0.00135 0.00093 2.05358 A41 2.09517 -0.00007 0.00029 -0.00018 0.00011 2.09528 A42 2.13427 -0.00009 0.00015 -0.00132 -0.00118 2.13310 A43 2.22162 0.00037 0.00048 0.00022 0.00069 2.22232 A44 2.04743 -0.00016 -0.00035 0.00026 -0.00009 2.04734 A45 2.01413 -0.00021 -0.00013 -0.00047 -0.00060 2.01353 A46 1.96788 -0.00007 -0.00022 0.00024 0.00002 1.96790 A47 2.19463 0.00026 0.00033 0.00003 0.00036 2.19499 A48 2.11920 -0.00019 -0.00008 -0.00029 -0.00037 2.11882 A49 1.95007 0.00005 -0.00008 0.00017 0.00009 1.95016 A50 2.10264 -0.00004 0.00014 -0.00031 -0.00018 2.10247 A51 2.23035 -0.00000 -0.00008 0.00015 0.00007 2.23043 A52 1.99984 -0.00003 -0.00001 0.00009 0.00008 1.99992 A53 2.09747 0.00005 0.00002 -0.00009 -0.00007 2.09740 A54 2.18577 -0.00002 0.00000 -0.00001 -0.00001 2.18576 A55 2.12129 -0.00005 0.00007 -0.00019 -0.00012 2.12117 A56 2.07920 0.00004 -0.00003 0.00015 0.00013 2.07932 A57 2.08269 0.00001 -0.00004 0.00004 -0.00000 2.08269 A58 2.10405 -0.00002 0.00002 -0.00002 0.00000 2.10405 A59 2.10699 0.00004 -0.00006 0.00013 0.00007 2.10706 A60 2.07207 -0.00001 0.00003 -0.00010 -0.00007 2.07200 A61 2.08800 -0.00004 0.00006 -0.00014 -0.00008 2.08791 A62 2.10192 -0.00002 0.00004 -0.00013 -0.00008 2.10183 A63 2.09326 0.00006 -0.00010 0.00027 0.00017 2.09343 A64 2.09945 0.00008 -0.00010 0.00025 0.00015 2.09960 A65 2.09104 0.00005 0.00008 -0.00009 -0.00002 2.09102 A66 2.09269 -0.00013 0.00003 -0.00016 -0.00013 2.09256 A67 2.08743 -0.00006 0.00007 -0.00019 -0.00012 2.08731 A68 2.09283 0.00006 -0.00010 0.00027 0.00017 2.09300 A69 2.10293 0.00000 0.00003 -0.00008 -0.00005 2.10288 A70 2.10474 0.00003 -0.00000 0.00006 0.00006 2.10480 A71 2.07857 0.00002 -0.00007 0.00014 0.00006 2.07864 A72 2.09987 -0.00005 0.00007 -0.00019 -0.00012 2.09975 A73 3.14653 -0.00044 -0.00228 -0.00347 -0.00575 3.14079 A74 3.14051 0.00006 0.00017 0.00179 0.00196 3.14246 D1 -0.00572 -0.00007 -0.00200 0.00071 -0.00129 -0.00700 D2 3.07784 -0.00005 -0.00141 0.00028 -0.00113 3.07671 D3 -0.00083 0.00005 0.00213 -0.00116 0.00097 0.00014 D4 3.12540 0.00001 0.00059 -0.00051 0.00008 3.12548 D5 -2.88328 0.00000 0.00108 0.00020 0.00128 -2.88200 D6 -0.81916 0.00005 0.00070 0.00053 0.00123 -0.81793 D7 1.28416 0.00010 0.00069 0.00102 0.00171 1.28587 D8 0.00450 -0.00007 -0.00053 -0.00075 -0.00127 0.00323 D9 3.13573 0.00002 -0.00001 0.00035 0.00035 3.13607 D10 -0.01151 0.00004 0.00036 0.00034 0.00070 -0.01081 D11 3.12892 0.00004 -0.00013 0.00091 0.00077 3.12969 D12 -0.01122 -0.00004 -0.00020 -0.00056 -0.00076 -0.01198 D13 -3.02910 -0.00001 -0.00014 0.00030 0.00016 -3.02894 D14 0.00413 0.00007 0.00046 0.00082 0.00128 0.00541 D15 -3.12729 -0.00002 -0.00005 -0.00026 -0.00031 -3.12760 D16 0.01507 0.00000 -0.00012 0.00016 0.00004 0.01511 D17 -3.12542 0.00001 0.00035 -0.00038 -0.00003 -3.12545 D18 3.02024 -0.00003 -0.00018 -0.00080 -0.00099 3.01926 D19 -0.12024 -0.00002 0.00028 -0.00134 -0.00106 -0.12130 D20 1.75155 0.00009 -0.00021 0.00129 0.00108 1.75263 D21 -0.35732 -0.00001 0.00003 -0.00023 -0.00020 -0.35752 D22 -2.44610 -0.00001 -0.00011 0.00001 -0.00010 -2.44620 D23 -1.24035 0.00009 -0.00011 0.00223 0.00212 -1.23823 D24 2.93396 -0.00001 0.00013 0.00072 0.00084 2.93481 D25 0.84519 -0.00001 -0.00002 0.00096 0.00094 0.84612 D26 0.01092 0.00006 0.00127 -0.00003 0.00124 0.01216 D27 -3.07548 0.00003 0.00070 0.00037 0.00107 -3.07441 D28 -0.01179 -0.00002 0.00038 -0.00089 -0.00050 -0.01229 D29 -3.13877 -0.00002 -0.00037 -0.00005 -0.00042 -3.13919 D30 1.20999 -0.00008 -0.00291 -0.00220 -0.00511 1.20488 D31 -0.88615 -0.00008 -0.00267 -0.00218 -0.00484 -0.89099 D32 -2.94765 -0.00008 -0.00211 -0.00356 -0.00567 -2.95332 D33 -2.99307 0.00001 -0.00311 -0.00068 -0.00379 -2.99686 D34 1.19397 0.00000 -0.00287 -0.00065 -0.00352 1.19045 D35 -0.86753 0.00001 -0.00231 -0.00204 -0.00435 -0.87188 D36 -0.89195 0.00000 -0.00303 -0.00095 -0.00399 -0.89594 D37 -2.98809 -0.00000 -0.00279 -0.00093 -0.00372 -2.99181 D38 1.23359 0.00001 -0.00224 -0.00231 -0.00455 1.22904 D39 -0.08064 0.00005 0.00133 -0.00419 -0.00286 -0.08351 D40 -3.11581 0.00005 0.00173 -0.00452 -0.00280 -3.11860 D41 1.93718 -0.00005 0.00132 -0.00506 -0.00375 1.93344 D42 -1.09798 -0.00005 0.00171 -0.00539 -0.00368 -1.10166 D43 -2.23674 -0.00007 0.00089 -0.00398 -0.00309 -2.23983 D44 1.01129 -0.00007 0.00128 -0.00431 -0.00302 1.00826 D45 0.13340 -0.00004 0.00066 0.00042 0.00108 0.13449 D46 -3.01019 -0.00005 0.00066 0.00007 0.00072 -3.00947 D47 -1.91412 0.00012 0.00003 0.00218 0.00220 -1.91192 D48 1.22547 0.00010 0.00002 0.00182 0.00184 1.22731 D49 2.28518 0.00004 0.00066 0.00071 0.00137 2.28655 D50 -0.85842 0.00003 0.00065 0.00036 0.00101 -0.85741 D51 -3.06406 -0.00001 0.00038 -0.00056 -0.00017 -3.06423 D52 0.00979 0.00001 0.00003 0.00019 0.00022 0.01001 D53 -0.02545 -0.00000 -0.00003 -0.00019 -0.00022 -0.02568 D54 3.04840 0.00002 -0.00039 0.00056 0.00017 3.04856 D55 0.01860 0.00010 -0.00070 0.00347 0.00277 0.02138 D56 3.10992 -0.00000 -0.00026 0.00012 -0.00014 3.10978 D57 -3.01755 0.00009 -0.00032 0.00318 0.00286 -3.01469 D58 0.07377 -0.00001 0.00011 -0.00016 -0.00005 0.07372 D59 3.13568 0.00005 0.00006 0.00093 0.00099 3.13667 D60 -0.05262 0.00000 0.00004 -0.00017 -0.00013 -0.05274 D61 0.05948 0.00002 0.00040 0.00021 0.00061 0.06009 D62 -3.12882 -0.00003 0.00038 -0.00088 -0.00050 -3.12932 D63 -3.10461 -0.00004 -0.00013 -0.00036 -0.00049 -3.10510 D64 0.08572 -0.00003 -0.00006 -0.00024 -0.00030 0.08542 D65 0.08430 0.00001 -0.00011 0.00076 0.00065 0.08495 D66 -3.00856 0.00002 -0.00004 0.00088 0.00084 -3.00771 D67 -0.03626 -0.00003 0.00018 -0.00107 -0.00089 -0.03715 D68 3.05424 -0.00004 0.00011 -0.00120 -0.00109 3.05315 D69 3.04774 -0.00007 0.00023 -0.00259 -0.00235 3.04539 D70 -0.04238 0.00002 -0.00019 0.00079 0.00060 -0.04177 D71 0.07056 0.00000 -0.00036 0.00049 0.00013 0.07069 D72 -3.13375 0.00002 0.00027 0.00004 0.00031 -3.13344 D73 -3.06906 0.00001 -0.00035 0.00084 0.00048 -3.06858 D74 0.00981 0.00003 0.00027 0.00039 0.00066 0.01047 D75 0.00736 -0.00003 -0.00194 0.00145 -0.00050 0.00686 D76 3.13349 -0.00003 -0.00114 0.00056 -0.00058 3.13290 D77 -3.11748 0.00001 -0.00026 0.00074 0.00047 -3.11700 D78 0.00865 0.00001 0.00054 -0.00015 0.00039 0.00904 D79 -2.97551 -0.00001 0.00045 -0.00086 -0.00041 -2.97592 D80 0.16356 -0.00001 0.00034 -0.00062 -0.00028 0.16328 D81 0.18235 -0.00001 -0.00039 0.00007 -0.00032 0.18203 D82 -2.96176 -0.00001 -0.00050 0.00031 -0.00019 -2.96196 D83 -3.13892 -0.00000 -0.00004 0.00012 0.00007 -3.13885 D84 0.01616 -0.00000 -0.00000 -0.00000 -0.00000 0.01616 D85 0.00520 -0.00000 0.00007 -0.00012 -0.00006 0.00514 D86 -3.12291 -0.00001 0.00011 -0.00024 -0.00013 -3.12304 D87 3.13904 0.00000 0.00006 -0.00009 -0.00003 3.13901 D88 -0.00032 0.00000 0.00001 0.00000 0.00002 -0.00030 D89 -0.00502 0.00000 -0.00005 0.00015 0.00010 -0.00492 D90 3.13881 0.00001 -0.00009 0.00024 0.00014 3.13895 D91 -0.00181 0.00000 -0.00004 0.00007 0.00003 -0.00178 D92 -3.13884 -0.00000 0.00001 -0.00008 -0.00007 -3.13892 D93 3.12657 0.00000 -0.00009 0.00019 0.00010 3.12667 D94 -0.01047 0.00000 -0.00004 0.00004 0.00000 -0.01047 D95 -0.00182 -0.00000 0.00000 -0.00004 -0.00004 -0.00186 D96 -3.14140 -0.00000 0.00005 -0.00021 -0.00016 -3.14156 D97 3.13524 0.00000 -0.00005 0.00011 0.00006 3.13530 D98 -0.00434 -0.00000 0.00000 -0.00006 -0.00006 -0.00440 D99 0.00200 0.00000 0.00001 0.00007 0.00008 0.00208 D100 -3.14137 -0.00000 0.00004 -0.00008 -0.00004 -3.14141 D101 3.14158 0.00001 -0.00004 0.00023 0.00020 -3.14141 D102 -0.00179 0.00000 -0.00001 0.00009 0.00008 -0.00171 D103 0.00145 -0.00000 0.00001 -0.00012 -0.00011 0.00135 D104 3.14078 -0.00001 0.00005 -0.00021 -0.00015 3.14063 D105 -3.13836 0.00000 -0.00001 0.00003 0.00001 -3.13834 D106 0.00097 -0.00000 0.00003 -0.00006 -0.00003 0.00094 Item Value Threshold Converged? Maximum Force 0.000719 0.000002 NO RMS Force 0.000134 0.000001 NO Maximum Displacement 0.028631 0.000006 NO RMS Displacement 0.005118 0.000004 NO Predicted change in Energy=-7.526456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181262 5.332297 7.761299 2 9 0 -0.089081 7.416139 1.272666 3 9 0 2.981790 10.137737 4.858731 4 8 0 2.681215 5.906764 5.074483 5 1 0 1.731084 5.735125 5.018516 6 7 0 4.842033 6.187034 1.557832 7 7 0 4.821899 8.202180 2.587101 8 7 0 4.678269 7.205045 3.488007 9 7 0 1.869025 7.714011 8.779159 10 7 0 -0.067718 9.155205 15.984625 11 6 0 4.919686 7.539840 1.449211 12 6 0 4.681446 6.015556 2.856935 13 6 0 4.397310 7.493069 4.869237 14 6 0 2.890418 7.298675 5.171002 15 6 0 2.048347 8.090159 4.119119 16 6 0 1.297502 7.389071 3.172006 17 6 0 0.628491 8.102180 2.185991 18 6 0 0.637004 9.500329 2.155110 19 6 0 1.414948 10.179111 3.074571 20 6 0 2.120267 9.479830 4.016077 21 6 0 2.532389 7.828833 6.500710 22 6 0 2.183456 7.104953 7.625701 23 6 0 1.763197 5.490697 9.388208 24 6 0 1.642233 6.837162 9.765018 25 6 0 1.280180 7.312529 11.107338 26 6 0 1.228099 6.441271 12.204420 27 6 0 0.880738 6.911264 13.461979 28 6 0 0.581615 8.269731 13.635867 29 6 0 0.634804 9.151095 12.546168 30 6 0 0.982850 8.670703 11.293775 31 6 0 0.223019 8.758462 14.930927 32 1 0 5.059792 8.051853 0.506981 33 1 0 4.564655 5.079225 3.381642 34 1 0 1.268849 6.306256 3.143690 35 1 0 -0.007316 10.006368 1.435723 36 1 0 2.541436 8.906230 6.625719 37 1 0 1.606961 4.613471 10.002483 38 1 0 1.470383 5.389867 12.089380 39 1 0 0.843490 6.235664 14.310054 40 1 0 0.402234 10.201454 12.687762 41 1 0 1.026717 9.341904 10.442851 42 1 0 4.694853 8.521552 5.061029 43 1 0 4.965167 6.816101 5.511893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.183259 0.000000 3 F 5.670803 5.449514 0.000000 4 O 2.792659 4.940300 4.247121 0.000000 5 H 2.808521 4.491125 4.579606 0.967130 0.000000 6 N 6.803917 5.089981 5.473984 4.136971 4.675315 7 N 6.479314 5.144251 3.506092 4.004814 4.642335 8 N 5.291810 5.261171 3.654806 2.861934 3.631669 9 N 2.608849 7.763398 4.741567 4.201240 4.251758 10 N 9.343213 14.814403 11.578013 11.710687 11.627045 11 C 7.225971 5.013403 4.704183 4.562925 5.115087 12 C 5.547120 5.218186 4.887575 2.988357 3.668202 13 C 4.236015 5.750561 2.999680 2.345949 3.197094 14 C 3.328541 4.907976 2.857645 1.410851 1.952433 15 C 4.570443 3.622871 2.368737 2.465858 2.540818 16 C 5.106169 2.351773 3.638274 2.780524 2.516571 17 C 6.416183 1.348972 4.101834 4.168562 3.852513 18 C 7.154480 2.376921 3.635089 5.061151 4.855190 19 C 6.785593 3.625324 2.374854 4.884264 4.860852 20 C 5.588599 4.082443 1.373001 3.768513 3.896044 21 C 2.818699 5.863008 2.868641 2.398045 2.687489 22 C 1.777836 6.754429 4.182254 2.862190 2.979678 23 C 1.687217 8.544020 6.602735 4.429908 4.376640 24 C 2.563213 8.686352 6.062992 4.893489 4.873567 25 C 3.991146 9.930074 7.065576 6.350938 6.305971 26 C 4.677571 11.053894 8.408237 7.296111 7.238014 27 C 6.056587 12.238251 9.425520 8.637176 8.567289 28 C 6.760024 12.410768 9.289155 9.126292 9.055618 29 C 6.314247 11.429169 8.098055 8.398783 8.338838 30 C 5.005950 10.156062 6.896213 7.014513 6.968238 31 C 8.183941 13.727612 10.533867 10.551037 10.472378 32 H 8.264808 5.244168 5.254211 5.578631 6.066422 33 H 4.992594 5.618381 5.502344 2.664184 3.337467 34 H 4.806601 2.564477 4.533849 2.425353 2.013660 35 H 8.163929 2.596643 4.546317 6.105369 5.839688 36 H 3.767262 6.147777 2.198356 3.379744 3.646324 37 H 2.422693 9.324227 7.672410 5.206900 5.110131 38 H 4.386451 11.114810 8.781169 7.137372 7.084087 39 H 6.744768 13.123897 10.446339 9.422376 9.347247 40 H 7.151481 11.760263 8.243295 9.033279 8.973922 41 H 4.959904 9.436412 5.969763 6.584598 6.551976 42 H 4.876571 6.201585 2.363803 3.300309 4.068158 43 H 3.874484 6.623935 3.923477 2.496930 3.445464 6 7 8 9 10 6 N 0.000000 7 N 2.262878 0.000000 8 N 2.188320 1.351494 0.000000 9 N 7.957261 6.877453 6.012253 0.000000 10 N 15.525723 14.293714 13.508996 7.599128 0.000000 11 C 1.359379 1.320246 2.080158 7.941348 15.451921 12 C 1.320176 2.207682 1.346531 6.772532 14.309025 13 C 3.587327 2.427191 1.438643 4.661387 12.093429 14 C 4.254357 3.350146 2.457163 3.772870 11.363614 15 C 4.241080 3.170523 2.845736 4.678634 12.099681 16 C 4.076046 3.663964 3.400486 5.645564 13.005624 17 C 4.670793 4.213734 4.347504 6.720079 13.856257 18 C 5.386737 4.402857 4.834952 6.970426 13.851759 19 C 5.475591 3.969030 4.434553 6.230990 13.035190 20 C 4.928843 3.312579 3.463651 5.086078 12.171228 21 C 5.697544 4.549459 3.751039 2.375830 9.922926 22 C 6.688023 5.792476 4.832662 1.341746 8.896231 23 C 8.442683 7.934913 6.800662 2.307653 7.764895 24 C 8.832853 7.968440 6.982386 1.338737 6.854252 25 C 10.254102 9.269826 8.343426 2.434819 5.385185 26 C 11.246111 10.416766 9.405471 3.709861 4.830583 27 C 12.566825 11.638822 10.676500 4.852825 3.506934 28 C 12.975659 11.834685 10.995234 5.055082 2.592752 29 C 12.133836 10.845054 10.108758 4.216499 3.509493 30 C 10.763387 9.527013 8.759811 2.832642 4.831408 31 C 14.380098 13.184429 12.377511 6.453252 1.162847 32 H 2.151571 2.099070 3.122365 8.872659 16.342161 33 H 2.151851 3.232695 2.131510 6.583442 14.032379 34 H 3.911113 4.065524 3.542671 5.839564 13.220913 35 H 6.174011 5.282243 5.832151 7.918436 14.573904 36 H 6.194373 4.691122 4.159966 2.551633 9.718991 37 H 9.178994 8.843221 7.654254 3.343433 7.695318 38 H 11.086795 10.461122 9.357833 4.064249 5.631737 39 H 13.364501 12.534853 11.522236 5.816186 3.486863 40 H 12.637355 11.205083 10.578206 4.859633 3.490672 41 H 10.171205 8.798590 8.140630 2.475357 5.651893 42 H 4.212367 2.497691 2.051308 4.739400 11.933505 43 H 4.005682 3.239775 2.080794 4.589920 11.852403 11 12 13 14 15 11 C 0.000000 12 C 2.088513 0.000000 13 C 3.460006 2.512595 0.000000 14 C 4.245917 3.195165 1.549056 0.000000 15 C 3.959273 3.581940 2.537089 1.562686 0.000000 16 C 4.013847 3.665636 3.535565 2.557643 1.397254 17 C 4.390151 4.607668 4.666350 3.830433 2.398566 18 C 4.762686 5.384581 5.053265 4.361279 2.799607 19 C 4.678753 5.296467 4.396605 3.856027 2.419917 20 C 4.264869 4.461439 3.140069 2.585425 1.395340 21 C 5.594671 4.602555 2.500475 1.475593 2.444292 22 C 6.769425 5.492528 3.556667 2.561811 3.644860 23 C 8.785788 7.172807 5.600816 4.724853 5.882330 24 C 8.965941 7.591670 5.655911 4.782880 5.797509 25 C 10.323618 9.017754 6.975887 6.150865 7.073188 26 C 11.424062 9.974082 8.059472 7.277872 8.292390 27 C 12.689160 11.301089 9.302687 8.539859 9.489053 28 C 12.956318 11.750543 9.592524 8.827653 9.630785 29 C 12.004116 10.958473 8.708660 7.931729 8.610391 30 C 10.662690 9.586954 7.370214 6.558173 7.276538 31 C 14.328307 13.159877 10.966473 10.222628 10.985155 32 H 1.081474 3.132402 4.447517 5.198707 4.702958 33 H 3.148803 1.079663 2.840349 3.306181 3.992668 34 H 4.209702 3.436939 3.764746 2.779276 2.177474 35 H 5.509927 6.319091 6.124250 5.448006 3.885644 36 H 5.858270 5.209546 2.920021 2.195956 2.681819 37 H 9.627889 7.904249 6.513705 5.674575 6.848077 38 H 11.390051 9.794920 8.069748 7.316010 8.435086 39 H 13.554243 12.081071 10.165614 9.425613 10.428134 40 H 12.401476 11.509933 9.188325 8.433201 8.977132 41 H 9.964347 9.053604 6.770839 5.953197 6.526881 42 H 3.749605 3.337398 1.087701 2.182546 2.842057 43 H 4.126893 2.787502 1.092590 2.157236 3.474317 16 17 18 19 20 16 C 0.000000 17 C 1.388642 0.000000 18 C 2.434697 1.398516 0.000000 19 C 2.794211 2.392014 1.382516 0.000000 20 C 2.400140 2.733592 2.379850 1.368540 0.000000 21 C 3.577514 4.724018 5.026989 4.302431 3.011484 22 C 4.549839 5.744808 6.169012 5.545615 4.321276 23 C 6.516276 7.744632 8.346446 7.871754 6.700781 24 C 6.625047 7.750457 8.124878 7.482137 6.345277 25 C 7.935720 8.979904 9.238102 8.529995 7.462501 26 C 9.082271 10.172859 10.521210 9.867143 8.779395 27 C 10.309487 11.341508 11.602066 10.902406 9.867068 28 C 10.525228 11.451197 11.546654 10.764811 9.816931 29 C 9.561318 10.413141 10.396925 9.559110 8.664705 30 C 8.228288 9.132388 9.182760 8.367636 7.410350 31 C 11.887051 12.768261 12.804033 12.000506 11.101976 32 H 4.657947 4.738991 4.937152 4.939902 4.795173 33 H 4.006697 5.105019 6.039618 6.001981 5.073743 34 H 1.083564 2.133679 3.402737 3.876226 3.399639 35 H 3.401099 2.143148 1.090295 2.176809 3.385569 36 H 3.972062 4.900718 4.895524 3.936986 2.704927 37 H 7.379373 8.615454 9.295346 8.888712 7.731882 38 H 9.140365 10.302550 10.783327 10.208170 9.073498 39 H 11.206810 12.268781 12.587427 11.921133 10.868336 40 H 9.962963 10.711925 10.558573 9.666413 8.869640 41 H 7.533397 8.358902 8.298411 7.425847 6.520606 42 H 4.048817 4.997701 5.086109 4.177475 2.939169 43 H 4.388067 5.614479 6.099677 5.463921 4.174491 21 22 23 24 25 21 C 0.000000 22 C 1.382520 0.000000 23 C 3.794229 2.426699 0.000000 24 C 3.525833 2.222906 1.403419 0.000000 25 C 4.801626 3.602886 2.551036 1.469312 0.000000 26 C 6.013220 4.724177 3.020095 2.505777 1.401925 27 C 7.213123 5.983036 4.403675 3.775299 2.421756 28 C 7.410153 6.328087 5.211695 4.261529 2.792433 29 C 6.472771 5.549415 4.964323 3.755528 2.422203 30 C 5.107180 4.165068 3.788478 2.476642 1.402783 31 C 8.790106 7.742333 6.616054 5.691413 4.222339 32 H 6.508633 7.736027 9.813422 9.943161 11.278282 33 H 4.628070 5.271216 6.640505 7.237291 8.686875 34 H 3.896711 4.643582 6.316923 6.653065 8.026980 35 H 6.070079 7.178686 9.314935 9.063225 10.121984 36 H 1.084663 2.091104 4.461263 3.865852 4.920931 37 H 4.843282 3.491264 1.082253 2.236613 2.934690 38 H 6.189479 4.834710 2.718868 2.743511 2.167306 39 H 8.147172 6.872535 5.062154 4.653723 3.407011 40 H 6.960353 6.195606 5.910204 4.625851 3.407993 41 H 4.482958 3.778668 4.060353 2.666843 2.150383 42 H 2.688641 3.858939 6.041950 5.855183 7.048374 43 H 2.814569 3.505644 5.199531 5.397352 6.718227 26 27 28 29 30 26 C 0.000000 27 C 1.386725 0.000000 28 C 2.410445 1.401836 0.000000 29 C 2.794985 2.432291 1.402525 0.000000 30 C 2.420700 2.794130 2.409805 1.385785 0.000000 31 C 3.716638 2.450009 1.429906 2.451695 3.716708 32 H 12.413941 13.660066 13.873326 12.873650 11.548133 33 H 9.530435 10.887644 11.453953 10.770904 9.398398 34 H 9.061828 10.343295 10.696415 9.843867 8.490954 35 H 11.410566 12.449865 12.337190 11.161801 9.997281 36 H 6.238813 7.312473 7.306723 6.224702 4.927009 37 H 2.886679 4.216083 5.255572 5.292018 4.303264 38 H 1.085074 2.132218 3.387498 3.879908 3.410947 39 H 2.150323 1.084921 2.158827 3.413881 3.879017 40 H 3.880032 3.413756 2.159313 1.085077 2.150236 41 H 3.399611 3.878718 3.397502 2.148009 1.084669 42 H 8.208166 9.365706 9.513673 8.538596 7.255917 43 H 7.674379 8.938427 9.344919 8.584012 7.261444 31 32 33 34 35 31 C 0.000000 32 H 15.229705 0.000000 33 H 12.875269 4.164776 0.000000 34 H 12.084951 4.936658 3.524849 0.000000 35 H 13.554736 5.509834 6.997589 4.270431 0.000000 36 H 8.624000 6.671659 5.409567 4.528120 5.885788 37 H 6.586790 10.672820 7.266390 7.072687 10.250786 38 H 4.580146 12.414589 9.246389 8.994763 11.704533 39 H 2.671138 14.546497 11.602353 11.174686 13.442116 40 H 2.673225 13.216848 11.409069 10.344705 11.261181 41 H 4.596647 10.800530 8.974860 7.908954 9.090605 42 H 10.838280 4.592729 3.832350 4.507908 6.120288 43 H 10.722823 5.156082 2.777609 4.419400 7.177643 36 37 38 39 40 36 H 0.000000 37 H 5.541080 0.000000 38 H 6.585102 2.230826 0.000000 39 H 8.310472 4.665786 2.457592 0.000000 40 H 6.557603 6.315667 4.964914 4.307438 0.000000 41 H 4.129732 4.784212 4.304241 4.963623 2.483633 42 H 2.689504 7.016135 8.342804 10.276319 8.911549 43 H 3.388764 6.024494 7.583601 9.733076 9.152818 41 42 43 41 H 0.000000 42 H 6.564465 0.000000 43 H 6.797457 1.784632 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392681 0.0578792 0.0550054 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3094160062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.2646449374 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.002474 0.002346 -0.001873 Rot= 1.000000 -0.000061 0.000008 0.000090 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2686 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2315 24. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810375 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000061351 -0.000052732 0.000066736 2 9 -0.000019637 -0.000051351 -0.000008551 3 9 0.000010427 -0.000054005 -0.000030186 4 8 -0.000178508 -0.000195755 0.000096047 5 1 0.000144798 0.000003257 -0.000024466 6 7 0.000049861 -0.000086863 -0.000060508 7 7 0.000014233 0.000062867 0.000010814 8 7 -0.000014314 0.000033828 -0.000067873 9 7 -0.000011714 0.000057209 -0.000046334 10 7 -0.000057615 0.000038023 0.000040698 11 6 -0.000052841 0.000022823 0.000079078 12 6 -0.000044951 0.000002558 -0.000015627 13 6 -0.000028727 -0.000030107 0.000059925 14 6 -0.000107940 0.000225307 -0.000021032 15 6 0.000064189 -0.000067693 0.000000742 16 6 0.000061647 0.000065552 -0.000026662 17 6 -0.000022741 -0.000051832 -0.000063647 18 6 -0.000037234 0.000077406 0.000003528 19 6 0.000045292 -0.000021496 0.000078568 20 6 0.000043330 0.000065303 -0.000021900 21 6 0.000077837 -0.000052995 -0.000052892 22 6 0.000069256 0.000004196 -0.000024714 23 6 0.000052743 0.000007151 -0.000073438 24 6 -0.000018962 -0.000027775 0.000076027 25 6 -0.000017059 0.000021444 0.000015766 26 6 0.000021662 -0.000058133 -0.000018949 27 6 -0.000014184 -0.000027226 0.000084115 28 6 -0.000038781 0.000012886 -0.000013527 29 6 -0.000017351 0.000069615 -0.000002471 30 6 0.000016812 -0.000000380 -0.000004480 31 6 0.000112984 -0.000079203 -0.000061824 32 1 -0.000005901 -0.000008358 0.000015079 33 1 0.000021798 0.000046208 -0.000002409 34 1 -0.000017238 0.000018016 0.000020602 35 1 0.000005725 -0.000022098 0.000000476 36 1 -0.000025996 0.000008407 0.000001518 37 1 0.000004151 -0.000002028 -0.000014101 38 1 -0.000014371 0.000032235 0.000016652 39 1 0.000003504 0.000003238 -0.000025980 40 1 0.000006573 -0.000019002 -0.000015469 41 1 -0.000008706 -0.000000239 0.000018549 42 1 0.000001203 -0.000008843 -0.000004440 43 1 -0.000011901 0.000040586 0.000016558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225307 RMS 0.000053480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190324 RMS 0.000037773 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= -6.78D-06 DEPred=-7.53D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.8662D-01 5.7844D-02 Trust test= 9.01D-01 RLast= 1.93D-02 DXMaxT set to 3.49D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00299 0.00850 0.01129 0.01154 0.01198 Eigenvalues --- 0.01293 0.01470 0.01574 0.01691 0.01743 Eigenvalues --- 0.01793 0.01800 0.01835 0.02022 0.02034 Eigenvalues --- 0.02063 0.02066 0.02099 0.02125 0.02132 Eigenvalues --- 0.02151 0.02166 0.02167 0.02181 0.02197 Eigenvalues --- 0.02200 0.02214 0.02249 0.02259 0.02299 Eigenvalues --- 0.02328 0.02445 0.02486 0.02516 0.02683 Eigenvalues --- 0.03282 0.05064 0.05499 0.06732 0.07058 Eigenvalues --- 0.07844 0.08400 0.09182 0.11747 0.12720 Eigenvalues --- 0.15687 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16019 0.16073 Eigenvalues --- 0.16139 0.17308 0.20110 0.21925 0.22047 Eigenvalues --- 0.22740 0.22978 0.23378 0.23550 0.23610 Eigenvalues --- 0.23709 0.24027 0.24282 0.24923 0.24981 Eigenvalues --- 0.24993 0.25001 0.25354 0.25635 0.25893 Eigenvalues --- 0.26984 0.27847 0.28866 0.31963 0.34270 Eigenvalues --- 0.34379 0.34534 0.34891 0.35056 0.35245 Eigenvalues --- 0.35293 0.35310 0.35373 0.35445 0.35554 Eigenvalues --- 0.35730 0.35765 0.35903 0.35966 0.36951 Eigenvalues --- 0.39960 0.40982 0.41486 0.41548 0.42309 Eigenvalues --- 0.43455 0.43576 0.44241 0.45344 0.45382 Eigenvalues --- 0.46315 0.46517 0.46678 0.46794 0.48003 Eigenvalues --- 0.48589 0.49619 0.51256 0.51524 0.52126 Eigenvalues --- 0.53443 0.53868 0.54178 0.55799 0.56460 Eigenvalues --- 0.59815 0.64716 1.26179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.35942392D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72917 0.30925 0.00881 -0.12527 0.07804 Iteration 1 RMS(Cart)= 0.00542277 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35962 0.00004 -0.00017 0.00054 0.00038 3.36000 R2 3.18838 -0.00006 -0.00008 0.00011 0.00003 3.18841 R3 2.54919 0.00004 0.00003 -0.00013 -0.00010 2.54909 R4 2.59460 -0.00004 0.00006 -0.00027 -0.00020 2.59439 R5 1.82761 -0.00014 -0.00001 -0.00022 -0.00023 1.82738 R6 2.66612 0.00019 -0.00011 0.00082 0.00071 2.66683 R7 2.56885 0.00005 -0.00001 0.00012 0.00011 2.56897 R8 2.49477 0.00000 0.00012 -0.00030 -0.00019 2.49458 R9 2.55395 -0.00002 0.00010 -0.00017 -0.00008 2.55388 R10 2.49490 -0.00001 0.00001 -0.00007 -0.00006 2.49484 R11 2.54457 -0.00000 -0.00005 0.00016 0.00010 2.54468 R12 2.71864 0.00002 0.00004 -0.00010 -0.00006 2.71858 R13 2.53553 0.00004 -0.00002 -0.00001 -0.00003 2.53550 R14 2.52985 0.00008 -0.00006 0.00024 0.00018 2.53002 R15 2.19746 0.00006 -0.00000 0.00005 0.00005 2.19751 R16 2.04369 -0.00002 0.00003 -0.00012 -0.00009 2.04360 R17 2.04027 -0.00004 -0.00000 -0.00011 -0.00011 2.04016 R18 2.92729 -0.00007 0.00006 -0.00027 -0.00021 2.92709 R19 2.05546 -0.00001 -0.00003 -0.00001 -0.00004 2.05541 R20 2.06470 -0.00002 0.00001 -0.00011 -0.00009 2.06460 R21 2.95305 -0.00006 0.00015 -0.00028 -0.00013 2.95292 R22 2.78847 -0.00007 -0.00012 0.00004 -0.00009 2.78838 R23 2.64043 -0.00002 -0.00000 -0.00005 -0.00005 2.64038 R24 2.63681 -0.00002 0.00009 -0.00001 0.00007 2.63688 R25 2.62415 0.00001 -0.00001 0.00005 0.00005 2.62420 R26 2.04764 -0.00002 0.00000 -0.00004 -0.00004 2.04760 R27 2.64281 0.00007 -0.00004 0.00035 0.00031 2.64312 R28 2.61258 0.00007 0.00002 -0.00012 -0.00010 2.61247 R29 2.06036 -0.00001 0.00001 -0.00007 -0.00006 2.06030 R30 2.58617 -0.00004 0.00004 -0.00032 -0.00028 2.58588 R31 2.61258 0.00001 -0.00016 0.00023 0.00006 2.61265 R32 2.04972 0.00001 -0.00001 0.00003 0.00003 2.04974 R33 2.65208 0.00002 0.00006 -0.00016 -0.00010 2.65197 R34 2.04516 -0.00001 0.00000 -0.00004 -0.00004 2.04512 R35 2.77660 0.00003 -0.00003 0.00017 0.00013 2.77673 R36 2.64925 0.00003 -0.00001 0.00009 0.00008 2.64934 R37 2.65088 0.00001 -0.00000 0.00010 0.00010 2.65098 R38 2.62053 0.00001 -0.00001 -0.00003 -0.00004 2.62049 R39 2.05049 -0.00004 0.00001 -0.00010 -0.00009 2.05040 R40 2.64909 0.00001 0.00000 0.00007 0.00008 2.64916 R41 2.05020 -0.00002 0.00000 -0.00005 -0.00005 2.05015 R42 2.65039 0.00003 -0.00001 0.00008 0.00008 2.65046 R43 2.70213 -0.00005 0.00001 -0.00017 -0.00016 2.70198 R44 2.61875 -0.00001 -0.00000 -0.00008 -0.00009 2.61867 R45 2.05050 -0.00002 0.00000 -0.00004 -0.00004 2.05046 R46 2.04973 -0.00001 0.00000 -0.00005 -0.00005 2.04968 A1 1.55104 0.00001 -0.00009 -0.00002 -0.00011 1.55092 A2 1.90152 0.00004 0.00007 0.00013 0.00020 1.90172 A3 1.78732 -0.00007 0.00026 -0.00067 -0.00041 1.78691 A4 1.78468 -0.00005 0.00031 -0.00078 -0.00047 1.78421 A5 1.91675 0.00003 -0.00014 0.00034 0.00021 1.91695 A6 2.10952 -0.00006 0.00006 -0.00044 -0.00038 2.10914 A7 2.24885 0.00004 0.00011 0.00001 0.00012 2.24897 A8 1.95568 -0.00001 -0.00016 0.00014 -0.00002 1.95566 A9 2.01103 0.00006 -0.00035 0.00091 0.00056 2.01159 A10 2.15097 -0.00003 0.00016 -0.00042 -0.00026 2.15071 A11 2.12115 -0.00003 0.00018 -0.00048 -0.00030 2.12085 A12 1.92488 0.00002 -0.00007 0.00020 0.00012 1.92500 A13 2.21936 0.00001 0.00007 -0.00006 0.00000 2.21936 A14 2.13895 -0.00003 0.00001 -0.00013 -0.00013 2.13883 A15 1.93038 -0.00004 0.00000 -0.00022 -0.00021 1.93017 A16 1.88092 -0.00003 -0.00017 -0.00008 -0.00025 1.88067 A17 1.91683 0.00007 0.00014 0.00043 0.00057 1.91741 A18 1.92881 -0.00000 -0.00014 -0.00001 -0.00015 1.92866 A19 1.88941 0.00002 0.00020 -0.00005 0.00015 1.88956 A20 1.91769 -0.00001 -0.00003 -0.00007 -0.00010 1.91759 A21 1.82836 0.00009 0.00009 -0.00002 0.00007 1.82843 A22 1.95383 0.00004 0.00011 0.00053 0.00064 1.95447 A23 1.96073 -0.00007 -0.00058 0.00042 -0.00016 1.96058 A24 1.90658 -0.00014 0.00020 -0.00074 -0.00054 1.90604 A25 1.94603 -0.00005 0.00010 -0.00052 -0.00042 1.94560 A26 1.86906 0.00012 0.00010 0.00028 0.00037 1.86943 A27 2.08484 0.00007 -0.00017 0.00064 0.00047 2.08531 A28 2.12512 -0.00008 0.00026 -0.00079 -0.00053 2.12459 A29 2.06845 0.00001 -0.00007 0.00007 -0.00001 2.06844 A30 2.07433 0.00005 -0.00002 0.00028 0.00026 2.07460 A31 2.13334 -0.00003 -0.00000 -0.00006 -0.00006 2.13328 A32 2.07360 -0.00002 0.00002 -0.00020 -0.00018 2.07342 A33 2.06673 -0.00001 -0.00001 -0.00006 -0.00006 2.06667 A34 2.09061 0.00007 -0.00004 0.00032 0.00028 2.09089 A35 2.12485 -0.00006 0.00007 -0.00031 -0.00024 2.12461 A36 2.07098 -0.00001 0.00005 -0.00034 -0.00029 2.07069 A37 2.06574 -0.00001 -0.00001 0.00008 0.00008 2.06582 A38 2.14537 0.00002 -0.00004 0.00027 0.00023 2.14559 A39 2.09056 0.00001 -0.00014 0.00074 0.00059 2.09115 A40 2.05358 -0.00005 0.00011 -0.00012 -0.00001 2.05357 A41 2.09528 0.00005 -0.00021 0.00057 0.00036 2.09564 A42 2.13310 -0.00000 0.00013 -0.00050 -0.00037 2.13273 A43 2.22232 0.00001 -0.00070 0.00093 0.00022 2.22254 A44 2.04734 0.00000 0.00038 -0.00041 -0.00003 2.04731 A45 2.01353 -0.00001 0.00032 -0.00052 -0.00020 2.01333 A46 1.96790 -0.00001 0.00021 -0.00021 0.00000 1.96790 A47 2.19499 0.00002 -0.00044 0.00061 0.00016 2.19516 A48 2.11882 -0.00001 0.00021 -0.00035 -0.00015 2.11868 A49 1.95016 0.00004 0.00003 0.00011 0.00015 1.95030 A50 2.10247 -0.00003 -0.00004 -0.00008 -0.00012 2.10235 A51 2.23043 -0.00001 0.00003 -0.00007 -0.00004 2.23038 A52 1.99992 -0.00003 0.00002 -0.00004 -0.00002 1.99990 A53 2.09740 0.00004 -0.00003 0.00010 0.00007 2.09747 A54 2.18576 -0.00001 -0.00000 -0.00004 -0.00005 2.18571 A55 2.12117 -0.00002 -0.00001 -0.00005 -0.00007 2.12111 A56 2.07932 0.00001 -0.00001 0.00007 0.00006 2.07938 A57 2.08269 0.00001 0.00002 -0.00002 0.00001 2.08270 A58 2.10405 -0.00000 -0.00002 0.00003 0.00001 2.10406 A59 2.10706 0.00002 0.00001 0.00007 0.00008 2.10714 A60 2.07200 -0.00001 0.00001 -0.00010 -0.00009 2.07191 A61 2.08791 -0.00002 0.00000 -0.00008 -0.00008 2.08784 A62 2.10183 -0.00000 -0.00001 -0.00003 -0.00005 2.10179 A63 2.09343 0.00003 0.00001 0.00011 0.00012 2.09355 A64 2.09960 0.00003 0.00001 0.00010 0.00012 2.09972 A65 2.09102 -0.00003 0.00001 -0.00011 -0.00010 2.09092 A66 2.09256 -0.00000 -0.00003 0.00001 -0.00002 2.09254 A67 2.08731 -0.00002 -0.00001 -0.00007 -0.00008 2.08722 A68 2.09300 0.00002 0.00001 0.00011 0.00012 2.09312 A69 2.10288 -0.00000 0.00000 -0.00004 -0.00004 2.10284 A70 2.10480 0.00001 -0.00001 0.00004 0.00003 2.10483 A71 2.07864 0.00001 0.00002 0.00003 0.00004 2.07868 A72 2.09975 -0.00002 -0.00001 -0.00006 -0.00008 2.09967 A73 3.14079 0.00006 -0.00079 0.00164 0.00085 3.14164 A74 3.14246 -0.00007 -0.00099 -0.00178 -0.00276 3.13970 D1 -0.00700 -0.00002 0.00230 -0.00355 -0.00125 -0.00825 D2 3.07671 -0.00001 0.00170 -0.00265 -0.00095 3.07576 D3 0.00014 0.00002 -0.00232 0.00335 0.00103 0.00117 D4 3.12548 0.00001 -0.00062 0.00086 0.00024 3.12572 D5 -2.88200 0.00004 -0.00120 0.00291 0.00171 -2.88029 D6 -0.81793 -0.00006 -0.00086 0.00229 0.00144 -0.81650 D7 1.28587 0.00008 -0.00106 0.00333 0.00227 1.28814 D8 0.00323 0.00003 0.00097 -0.00047 0.00049 0.00372 D9 3.13607 0.00001 -0.00013 0.00036 0.00023 3.13630 D10 -0.01081 -0.00002 -0.00061 0.00016 -0.00045 -0.01126 D11 3.12969 0.00000 -0.00019 0.00039 0.00020 3.12989 D12 -0.01198 0.00001 0.00045 -0.00044 0.00001 -0.01197 D13 -3.02894 0.00001 0.00015 0.00026 0.00041 -3.02852 D14 0.00541 -0.00002 -0.00089 0.00057 -0.00032 0.00509 D15 -3.12760 -0.00000 0.00019 -0.00024 -0.00006 -3.12766 D16 0.01511 0.00001 0.00011 0.00019 0.00030 0.01541 D17 -3.12545 -0.00001 -0.00028 -0.00003 -0.00032 -3.12576 D18 3.01926 0.00000 0.00044 -0.00062 -0.00019 3.01907 D19 -0.12130 -0.00002 0.00004 -0.00084 -0.00081 -0.12210 D20 1.75263 -0.00004 -0.00032 -0.00062 -0.00094 1.75170 D21 -0.35752 0.00000 -0.00004 -0.00042 -0.00046 -0.35798 D22 -2.44620 -0.00000 0.00002 -0.00054 -0.00052 -2.44672 D23 -1.23823 -0.00004 -0.00066 0.00022 -0.00044 -1.23867 D24 2.93481 0.00001 -0.00038 0.00041 0.00003 2.93483 D25 0.84612 0.00000 -0.00032 0.00030 -0.00003 0.84610 D26 0.01216 0.00002 -0.00161 0.00272 0.00111 0.01327 D27 -3.07441 0.00001 -0.00102 0.00183 0.00081 -3.07360 D28 -0.01229 -0.00001 -0.00018 -0.00013 -0.00032 -0.01261 D29 -3.13919 -0.00001 0.00046 -0.00102 -0.00057 -3.13976 D30 1.20488 0.00009 0.00473 0.00168 0.00641 1.21129 D31 -0.89099 0.00007 0.00445 0.00144 0.00589 -0.88510 D32 -2.95332 0.00004 0.00415 0.00188 0.00603 -2.94730 D33 -2.99686 0.00003 0.00443 0.00144 0.00587 -2.99099 D34 1.19045 0.00001 0.00415 0.00120 0.00535 1.19580 D35 -0.87188 -0.00002 0.00385 0.00164 0.00549 -0.86639 D36 -0.89594 0.00002 0.00443 0.00131 0.00574 -0.89020 D37 -2.99181 -0.00000 0.00416 0.00107 0.00522 -2.98659 D38 1.22904 -0.00003 0.00385 0.00151 0.00536 1.23440 D39 -0.08351 0.00001 -0.00037 0.00018 -0.00019 -0.08370 D40 -3.11860 0.00003 -0.00063 0.00110 0.00047 -3.11813 D41 1.93344 0.00006 -0.00008 0.00001 -0.00007 1.93337 D42 -1.10166 0.00008 -0.00033 0.00093 0.00060 -1.10107 D43 -2.23983 -0.00001 0.00021 -0.00087 -0.00066 -2.24048 D44 1.00826 0.00001 -0.00004 0.00004 0.00000 1.00827 D45 0.13449 -0.00000 -0.00093 0.00180 0.00087 0.13536 D46 -3.00947 -0.00001 -0.00080 0.00118 0.00038 -3.00909 D47 -1.91192 -0.00004 -0.00073 0.00191 0.00117 -1.91074 D48 1.22731 -0.00005 -0.00061 0.00128 0.00068 1.22799 D49 2.28655 0.00009 -0.00109 0.00293 0.00184 2.28838 D50 -0.85741 0.00008 -0.00097 0.00231 0.00134 -0.85607 D51 -3.06423 -0.00000 -0.00016 0.00015 -0.00001 -3.06425 D52 0.01001 0.00002 -0.00019 0.00066 0.00047 0.01048 D53 -0.02568 -0.00002 0.00011 -0.00079 -0.00069 -0.02636 D54 3.04856 0.00000 0.00007 -0.00027 -0.00020 3.04836 D55 0.02138 0.00002 -0.00049 0.00091 0.00041 0.02179 D56 3.10978 0.00001 0.00014 -0.00014 0.00001 3.10979 D57 -3.01469 0.00004 -0.00074 0.00178 0.00104 -3.01365 D58 0.07372 0.00003 -0.00010 0.00074 0.00063 0.07435 D59 3.13667 0.00002 -0.00045 0.00114 0.00069 3.13736 D60 -0.05274 0.00001 0.00002 0.00013 0.00015 -0.05260 D61 0.06009 -0.00001 -0.00041 0.00064 0.00022 0.06032 D62 -3.12932 -0.00002 0.00006 -0.00038 -0.00032 -3.12964 D63 -3.10510 0.00000 0.00033 -0.00045 -0.00012 -3.10522 D64 0.08542 -0.00001 0.00023 -0.00063 -0.00040 0.08502 D65 0.08495 0.00001 -0.00015 0.00059 0.00045 0.08540 D66 -3.00771 0.00000 -0.00025 0.00041 0.00016 -3.00755 D67 -0.03715 -0.00002 0.00015 -0.00067 -0.00052 -0.03766 D68 3.05315 -0.00000 0.00026 -0.00048 -0.00022 3.05293 D69 3.04539 -0.00002 0.00063 -0.00108 -0.00045 3.04494 D70 -0.04177 -0.00001 -0.00003 0.00000 -0.00003 -0.04180 D71 0.07069 -0.00003 0.00018 -0.00128 -0.00110 0.06960 D72 -3.13344 -0.00002 -0.00047 -0.00030 -0.00077 -3.13421 D73 -3.06858 -0.00002 0.00006 -0.00067 -0.00061 -3.06919 D74 0.01047 -0.00001 -0.00059 0.00031 -0.00028 0.01020 D75 0.00686 -0.00001 0.00198 -0.00264 -0.00066 0.00620 D76 3.13290 -0.00001 0.00130 -0.00169 -0.00039 3.13251 D77 -3.11700 0.00000 0.00013 0.00007 0.00020 -3.11680 D78 0.00904 0.00001 -0.00055 0.00102 0.00047 0.00951 D79 -2.97592 -0.00000 -0.00030 -0.00012 -0.00043 -2.97634 D80 0.16328 -0.00001 -0.00024 -0.00028 -0.00052 0.16276 D81 0.18203 -0.00001 0.00041 -0.00111 -0.00070 0.18133 D82 -2.96196 -0.00001 0.00047 -0.00127 -0.00080 -2.96275 D83 -3.13885 -0.00000 0.00003 -0.00014 -0.00011 -3.13896 D84 0.01616 -0.00000 0.00003 -0.00019 -0.00016 0.01599 D85 0.00514 -0.00000 -0.00003 0.00001 -0.00002 0.00512 D86 -3.12304 -0.00000 -0.00003 -0.00004 -0.00007 -3.12311 D87 3.13901 0.00000 -0.00006 0.00018 0.00013 3.13914 D88 -0.00030 0.00000 -0.00005 0.00020 0.00015 -0.00015 D89 -0.00492 0.00000 0.00001 0.00003 0.00004 -0.00489 D90 3.13895 0.00000 0.00001 0.00005 0.00006 3.13902 D91 -0.00178 -0.00000 0.00002 -0.00007 -0.00004 -0.00182 D92 -3.13892 0.00000 0.00002 -0.00003 -0.00001 -3.13893 D93 3.12667 0.00000 0.00003 -0.00002 0.00001 3.12668 D94 -0.01047 0.00000 0.00002 0.00002 0.00004 -0.01043 D95 -0.00186 0.00000 0.00001 0.00007 0.00008 -0.00178 D96 -3.14156 0.00001 0.00001 0.00014 0.00015 -3.14141 D97 3.13530 0.00000 0.00002 0.00004 0.00005 3.13535 D98 -0.00440 0.00000 0.00002 0.00011 0.00012 -0.00428 D99 0.00208 -0.00000 -0.00004 -0.00003 -0.00006 0.00202 D100 -3.14141 -0.00000 -0.00001 -0.00001 -0.00002 -3.14143 D101 -3.14141 -0.00001 -0.00004 -0.00009 -0.00013 -3.14154 D102 -0.00171 -0.00000 -0.00001 -0.00008 -0.00009 -0.00181 D103 0.00135 0.00000 0.00003 -0.00003 -0.00000 0.00134 D104 3.14063 -0.00000 0.00002 -0.00004 -0.00002 3.14060 D105 -3.13834 -0.00000 0.00000 -0.00004 -0.00004 -3.13838 D106 0.00094 -0.00000 -0.00000 -0.00006 -0.00006 0.00088 Item Value Threshold Converged? Maximum Force 0.000190 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.034193 0.000006 NO RMS Displacement 0.005424 0.000004 NO Predicted change in Energy=-1.672719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178014 5.329462 7.763345 2 9 0 -0.085380 7.413920 1.268838 3 9 0 2.984497 10.132383 4.858293 4 8 0 2.679101 5.902026 5.075781 5 1 0 1.729214 5.730567 5.017261 6 7 0 4.839248 6.199443 1.553028 7 7 0 4.820815 8.209314 2.593510 8 7 0 4.676634 7.207210 3.488733 9 7 0 1.866724 7.712333 8.779204 10 7 0 -0.066004 9.159961 15.984486 11 6 0 4.917613 7.552867 1.452162 12 6 0 4.678582 6.021158 2.851105 13 6 0 4.395873 7.488099 4.871439 14 6 0 2.888682 7.294313 5.171537 15 6 0 2.048811 8.086078 4.118207 16 6 0 1.298839 7.385854 3.169802 17 6 0 0.631895 8.099448 2.182705 18 6 0 0.641847 9.497756 2.151969 19 6 0 1.419604 10.175286 3.072429 20 6 0 2.122833 9.475667 4.015029 21 6 0 2.529916 7.825218 6.500697 22 6 0 2.180964 7.102205 7.626280 23 6 0 1.761952 5.489601 9.390613 24 6 0 1.640824 6.836346 9.766162 25 6 0 1.279783 7.312890 11.108415 26 6 0 1.228248 6.442415 12.206201 27 6 0 0.881998 6.913416 13.463666 28 6 0 0.583507 8.272171 13.636715 29 6 0 0.636096 9.152794 12.546336 30 6 0 0.983005 8.671344 11.294086 31 6 0 0.226258 8.761929 14.931669 32 1 0 5.057795 8.069948 0.512766 33 1 0 4.561436 5.082155 3.370818 34 1 0 1.268939 6.303092 3.141570 35 1 0 -0.000963 10.004567 1.431823 36 1 0 2.538786 8.902709 6.625030 37 1 0 1.606212 4.612974 10.005832 38 1 0 1.470030 5.390876 12.091819 39 1 0 0.845175 6.238415 14.312200 40 1 0 0.404010 10.203328 12.687269 41 1 0 1.026377 9.341917 10.442676 42 1 0 4.694592 8.515216 5.068525 43 1 0 4.962619 6.807330 5.510968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186553 0.000000 3 F 5.670784 5.449621 0.000000 4 O 2.793192 4.941760 4.246938 0.000000 5 H 2.811279 4.491893 4.580064 0.967009 0.000000 6 N 6.812274 5.080126 5.461950 4.143005 4.679003 7 N 6.481137 5.143749 3.492779 4.009013 4.645078 8 N 5.295408 5.258083 3.646321 2.865722 3.633752 9 N 2.609012 7.765653 4.741266 4.201489 4.254236 10 N 9.343206 14.818884 11.577708 11.711088 11.630287 11 C 7.230489 5.008278 4.689623 4.568022 5.118261 12 C 5.555303 5.209480 4.878616 2.993543 3.670891 13 C 4.235769 5.750293 2.997397 2.346208 3.197070 14 C 3.329138 4.908198 2.856911 1.411226 1.952811 15 C 4.571942 3.622909 2.368670 2.466636 2.541431 16 C 5.109045 2.351704 3.638113 2.782018 2.517598 17 C 6.419257 1.348919 4.101991 4.170085 3.853624 18 C 7.156957 2.377215 3.635238 5.062446 4.856334 19 C 6.786892 3.625336 2.374877 4.884722 4.861457 20 C 5.589627 4.082716 1.372892 3.769023 3.896816 21 C 2.819027 5.863556 2.868300 2.398189 2.688730 22 C 1.778037 6.756519 4.182032 2.862449 2.982021 23 C 1.687232 8.548618 6.602421 4.430466 4.380108 24 C 2.563308 8.690102 6.062713 4.893939 4.876743 25 C 3.991277 9.934342 7.065381 6.351480 6.309349 26 C 4.677573 11.058722 8.407854 7.296566 7.241447 27 C 6.056585 12.243372 9.425216 8.637656 8.570803 28 C 6.760064 12.415651 9.289017 9.126812 9.059105 29 C 6.314459 11.433555 8.098184 8.399438 8.342273 30 C 5.006231 10.160125 6.896378 7.015210 6.971623 31 C 8.183890 13.732706 10.533705 10.551493 10.475855 32 H 8.268876 5.239682 5.237921 5.583832 6.069813 33 H 5.003615 5.607883 5.495828 2.668759 3.339565 34 H 4.809904 2.564224 4.533623 2.427052 2.014412 35 H 8.166561 2.597141 4.546427 6.106718 5.840886 36 H 3.767495 6.147482 2.198207 3.379935 3.647303 37 H 2.422615 9.329622 7.672073 5.207509 5.113706 38 H 4.386422 11.119754 8.780626 7.137781 7.087450 39 H 6.744639 13.129244 10.445862 9.422732 9.350686 40 H 7.151691 11.764390 8.243592 9.033935 8.977237 41 H 4.960330 9.439941 5.970293 6.585431 6.555224 42 H 4.872808 6.204724 2.363017 3.300155 4.068214 43 H 3.874445 6.621625 3.923637 2.494678 3.443555 6 7 8 9 10 6 N 0.000000 7 N 2.263299 0.000000 8 N 2.188377 1.351453 0.000000 9 N 7.958792 6.872879 6.011641 0.000000 10 N 15.527175 14.286461 13.507394 7.599154 0.000000 11 C 1.359438 1.320215 2.079705 7.938445 15.446929 12 C 1.320077 2.207852 1.346585 6.775616 14.312542 13 C 3.587349 2.426868 1.438611 4.660205 12.091455 14 C 4.254064 3.349117 2.456865 3.772851 11.363568 15 C 4.233920 3.166053 2.841496 4.679502 12.101001 16 C 4.068910 3.662583 3.397519 5.647519 13.008704 17 C 4.659220 4.210449 4.343008 6.722237 13.860047 18 C 5.371757 4.395317 4.828359 6.971966 13.854735 19 C 5.459842 3.957606 4.426176 6.231641 13.036837 20 C 4.916707 3.302041 3.456123 5.086482 12.172040 21 C 5.696981 4.545532 3.749968 2.375745 9.922832 22 C 6.690728 5.789929 4.833082 1.341729 8.896226 23 C 8.449934 7.934362 6.802774 2.307669 7.764800 24 C 8.836919 7.965194 6.982821 1.338831 6.854196 25 C 10.257435 9.265316 8.343219 2.435010 5.385061 26 C 11.251153 10.413083 9.405876 3.710073 4.830692 27 C 12.571114 11.634171 10.676369 4.853054 3.507165 28 C 12.977790 11.828403 10.994060 5.055242 2.592694 29 C 12.134315 10.837933 10.106999 4.216712 3.509112 30 C 10.764252 9.520624 8.758431 2.832894 4.831048 31 C 14.381727 13.177462 12.375936 6.453341 1.162871 32 H 2.151440 2.098828 3.121856 8.868192 16.334490 33 H 2.151714 3.232740 2.131439 6.590141 14.040881 34 H 3.909133 4.068154 3.542646 5.841765 13.224381 35 H 6.158027 5.274655 5.825461 7.920012 14.577296 36 H 6.190717 4.684187 4.157099 2.551300 9.718566 37 H 9.187999 8.843634 7.657031 3.343427 7.695173 38 H 11.093761 10.458931 9.359191 4.064473 5.631896 39 H 13.369765 12.530677 11.522416 5.816360 3.487438 40 H 12.636208 11.196796 10.575684 4.859790 3.490153 41 H 10.170495 8.791471 8.138714 2.475654 5.651377 42 H 4.212179 2.497040 2.051084 4.733984 11.926323 43 H 4.006250 3.239943 2.081135 4.591837 11.853965 11 12 13 14 15 11 C 0.000000 12 C 2.088135 0.000000 13 C 3.459460 2.512686 0.000000 14 C 4.244663 3.195163 1.548947 0.000000 15 C 3.952485 3.575631 2.536462 1.562619 0.000000 16 C 4.009203 3.658774 3.535201 2.557914 1.397227 17 C 4.381760 4.598013 4.665895 3.830724 2.398750 18 C 4.749157 5.373151 5.052421 4.361332 2.799728 19 C 4.662447 5.284572 4.394951 3.855444 2.419576 20 C 4.251616 4.451988 3.138563 2.585022 1.395379 21 C 5.591331 4.603359 2.499986 1.475547 2.444538 22 C 6.768462 5.496276 3.555824 2.561939 3.645825 23 C 8.788303 7.180143 5.599506 4.725157 5.884067 24 C 8.965118 7.596744 5.654502 4.783039 5.798937 25 C 10.321561 9.022393 6.974280 6.151050 7.074760 26 C 11.423391 9.979984 8.057669 7.277999 8.294009 27 C 12.687447 11.306486 9.300750 8.539981 9.490742 28 C 12.952421 11.754407 9.590567 8.827756 9.632432 29 C 11.998828 10.961129 8.706962 7.931946 8.612027 30 C 10.658123 9.589822 7.368726 6.558462 7.278167 31 C 14.323678 13.163398 10.964332 10.222650 10.986785 32 H 1.081429 3.131960 4.446878 5.197193 4.696111 33 H 3.148416 1.079607 2.840395 3.306712 3.986907 34 H 4.210565 3.433588 3.764892 2.779722 2.177397 35 H 5.495783 6.307142 6.123376 5.448025 3.885721 36 H 5.851449 5.208126 2.919756 2.195907 2.681627 37 H 9.631907 7.912810 6.512338 5.674920 6.849998 38 H 11.391327 9.802186 8.068011 7.316143 8.436681 39 H 13.553343 12.087138 10.163520 9.425633 10.429769 40 H 12.394563 11.511413 9.186655 8.433397 8.978693 41 H 9.958502 9.055274 6.769699 5.953635 6.528507 42 H 3.748858 3.337294 1.087679 2.182321 2.843839 43 H 4.126955 2.788120 1.092540 2.157216 3.473508 16 17 18 19 20 16 C 0.000000 17 C 1.388666 0.000000 18 C 2.434698 1.398681 0.000000 19 C 2.793743 2.391903 1.382462 0.000000 20 C 2.400144 2.733915 2.380085 1.368391 0.000000 21 C 3.578191 4.724695 5.027288 4.302166 3.011352 22 C 4.551790 5.746879 6.170545 5.546265 4.321786 23 C 6.519873 7.748696 8.349726 7.873519 6.701930 24 C 6.628037 7.753850 8.127545 7.483550 6.346170 25 C 7.938971 8.983693 9.241133 8.531702 7.463542 26 C 9.085789 10.177026 10.524569 9.868978 8.780443 27 C 10.313127 11.345894 11.605644 10.904432 9.868208 28 C 10.528700 11.455415 11.550103 10.766850 9.818084 29 C 9.564554 10.417025 10.400092 9.561082 8.665901 30 C 8.231416 9.136061 9.185731 8.369474 7.411532 31 C 11.890565 12.772608 12.807611 12.002635 11.103128 32 H 4.653771 4.730556 4.922014 4.921459 4.780784 33 H 3.998997 5.094798 6.028790 5.991672 5.066038 34 H 1.083542 2.133575 3.402709 3.875741 3.399602 35 H 3.401134 2.143317 1.090262 2.176865 3.385734 36 H 3.972017 4.900583 4.894971 3.936114 2.704330 37 H 7.383404 8.620100 9.299154 8.890794 7.733201 38 H 9.143940 10.306764 10.786704 10.209923 9.074481 39 H 11.210507 12.273288 12.591103 11.923145 10.869404 40 H 9.965995 10.715602 10.561579 9.668369 8.870828 41 H 7.536253 8.362205 8.301083 7.427629 6.521867 42 H 4.051141 5.000633 5.088853 4.179207 2.940452 43 H 4.386232 5.612671 6.098388 5.462834 4.173995 21 22 23 24 25 21 C 0.000000 22 C 1.382553 0.000000 23 C 3.794271 2.426713 0.000000 24 C 3.525849 2.222955 1.403364 0.000000 25 C 4.801706 3.603024 2.551022 1.469383 0.000000 26 C 6.013257 4.724263 3.019972 2.505831 1.401968 27 C 7.213179 5.983146 4.403559 3.775354 2.421780 28 C 7.410198 6.328193 5.211604 4.261537 2.792369 29 C 6.472926 5.549639 4.964386 3.755633 2.422231 30 C 5.107390 4.165345 3.788596 2.476791 1.402836 31 C 8.790083 7.742369 6.615874 5.691339 4.222192 32 H 6.504259 7.734001 9.815139 9.940966 11.274497 33 H 4.631157 5.277898 6.651395 7.246212 8.695737 34 H 3.897520 4.645750 6.321026 6.656416 8.030593 35 H 6.070287 7.180237 9.318537 9.066106 10.125308 36 H 1.084677 2.091018 4.461080 3.865605 4.920707 37 H 4.843317 3.491258 1.082231 2.236520 2.934585 38 H 6.189509 4.834782 2.718727 2.743581 2.167352 39 H 8.147139 6.872554 5.061938 4.653713 3.406996 40 H 6.960500 6.195816 5.910260 4.625921 3.407989 41 H 4.483325 3.779083 4.060572 2.667040 2.150436 42 H 2.685710 3.854483 6.036156 5.849094 7.041788 43 H 2.816683 3.507007 5.199262 5.398318 6.719396 26 27 28 29 30 26 C 0.000000 27 C 1.386705 0.000000 28 C 2.410408 1.401876 0.000000 29 C 2.795083 2.432442 1.402565 0.000000 30 C 2.420789 2.794207 2.409741 1.385739 0.000000 31 C 3.716491 2.449904 1.429824 2.451644 3.716569 32 H 12.411717 13.656525 13.867163 12.865878 11.541337 33 H 9.540673 10.897586 11.462494 10.778151 9.405617 34 H 9.065792 10.347361 10.700241 9.847381 8.494344 35 H 11.414337 12.453918 12.341077 11.165292 10.000495 36 H 6.238591 7.312262 7.306465 6.224519 4.926872 37 H 2.886405 4.215819 5.255374 5.291999 4.303295 38 H 1.085024 2.132106 3.387401 3.879956 3.411018 39 H 2.150255 1.084893 2.158915 3.414030 3.879067 40 H 3.880111 3.413910 2.159406 1.085056 2.150156 41 H 3.399688 3.878768 3.397407 2.147900 1.084641 42 H 8.201126 9.358421 9.506523 8.532032 7.249680 43 H 7.674948 8.939135 9.346130 8.585826 7.263355 31 32 33 34 35 31 C 0.000000 32 H 15.222594 0.000000 33 H 12.883625 4.164341 0.000000 34 H 12.088817 4.938403 3.519060 0.000000 35 H 13.558821 5.493491 6.986081 4.270456 0.000000 36 H 8.623680 6.663233 5.410882 4.528246 5.885050 37 H 6.586499 10.676255 7.278524 7.077312 10.255043 38 H 4.579925 12.414667 9.257860 8.998863 11.708350 39 H 2.671128 14.543902 11.612983 11.178852 13.446336 40 H 2.673305 13.207103 11.415204 10.347961 11.264483 41 H 4.596481 10.792282 8.980724 7.911980 9.093404 42 H 10.830905 4.591854 3.832212 4.510182 6.123071 43 H 10.723954 5.156092 2.778025 4.417191 7.176272 36 37 38 39 40 36 H 0.000000 37 H 5.540880 0.000000 38 H 6.584907 2.230475 0.000000 39 H 8.310197 4.665409 2.457409 0.000000 40 H 6.557409 6.315651 4.964942 4.307617 0.000000 41 H 4.129734 4.784343 4.304326 4.963645 2.483459 42 H 2.687072 7.010178 8.335824 10.268757 8.905284 43 H 3.392155 6.023660 7.583675 9.733380 9.154945 41 42 43 41 H 0.000000 42 H 6.559020 0.000000 43 H 6.799991 1.784508 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397692 0.0578544 0.0550053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5652366350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5204236189 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000866 -0.001289 0.000977 Rot= 1.000000 0.000035 0.000011 -0.000022 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3296 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2869. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2765 94. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810397 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 0.000033993 0.000045410 0.000045466 2 9 -0.000013420 -0.000034996 -0.000045579 3 9 -0.000017963 0.000007435 -0.000011486 4 8 -0.000032652 0.000019520 -0.000021934 5 1 0.000022038 0.000017248 0.000000043 6 7 -0.000017493 0.000093064 -0.000054173 7 7 0.000034798 -0.000169703 -0.000078967 8 7 0.000066807 -0.000064912 0.000079386 9 7 0.000031631 0.000016931 0.000036547 10 7 0.000056894 0.000008894 0.000028658 11 6 0.000029028 0.000108961 -0.000184896 12 6 -0.000015665 0.000026891 0.000166599 13 6 -0.000020881 0.000009816 0.000016794 14 6 -0.000125843 0.000035665 0.000052153 15 6 0.000037542 -0.000046717 0.000027811 16 6 0.000039571 0.000028246 0.000015531 17 6 -0.000013874 0.000072044 0.000017137 18 6 0.000000698 -0.000089027 -0.000000289 19 6 -0.000010276 0.000100800 0.000035055 20 6 0.000015346 -0.000044226 -0.000011394 21 6 -0.000007434 -0.000065465 -0.000003602 22 6 -0.000009664 -0.000038951 -0.000069181 23 6 -0.000028675 -0.000019610 -0.000095072 24 6 0.000000976 0.000031961 0.000071295 25 6 -0.000005917 0.000020053 -0.000003117 26 6 0.000007391 -0.000012450 -0.000050644 27 6 -0.000008295 0.000036717 0.000045677 28 6 0.000060830 -0.000025646 -0.000006904 29 6 -0.000009433 0.000023646 0.000041136 30 6 0.000022492 -0.000063471 -0.000038114 31 6 -0.000115186 -0.000008281 -0.000030053 32 1 0.000003561 0.000004531 -0.000026672 33 1 -0.000001332 0.000003318 0.000029699 34 1 -0.000015189 -0.000009970 0.000036340 35 1 -0.000004526 -0.000005983 -0.000006174 36 1 -0.000012159 -0.000004615 0.000004120 37 1 0.000001288 -0.000012920 -0.000001431 38 1 -0.000004665 0.000001579 0.000000755 39 1 0.000002615 0.000003416 -0.000003718 40 1 0.000004575 -0.000009299 0.000000065 41 1 -0.000002321 0.000004507 -0.000003514 42 1 0.000024993 -0.000001222 -0.000019370 43 1 -0.000004202 0.000006811 0.000016015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184896 RMS 0.000046472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177791 RMS 0.000038407 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= -2.20D-07 DEPred=-1.67D-06 R= 1.31D-01 Trust test= 1.31D-01 RLast= 1.86D-02 DXMaxT set to 3.49D-01 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00408 0.00773 0.01077 0.01155 0.01200 Eigenvalues --- 0.01287 0.01467 0.01573 0.01670 0.01784 Eigenvalues --- 0.01793 0.01833 0.01960 0.02021 0.02060 Eigenvalues --- 0.02063 0.02078 0.02121 0.02131 0.02134 Eigenvalues --- 0.02160 0.02166 0.02167 0.02177 0.02197 Eigenvalues --- 0.02200 0.02218 0.02230 0.02269 0.02292 Eigenvalues --- 0.02329 0.02469 0.02489 0.02522 0.02717 Eigenvalues --- 0.03314 0.05311 0.05495 0.06537 0.07175 Eigenvalues --- 0.07891 0.08394 0.09230 0.11374 0.12827 Eigenvalues --- 0.15773 0.15959 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16019 0.16084 Eigenvalues --- 0.16231 0.17315 0.20617 0.22038 0.22263 Eigenvalues --- 0.22558 0.22956 0.23334 0.23498 0.23579 Eigenvalues --- 0.23695 0.24009 0.24774 0.24881 0.24958 Eigenvalues --- 0.24992 0.25055 0.25410 0.25697 0.25891 Eigenvalues --- 0.27032 0.28318 0.28741 0.32778 0.34359 Eigenvalues --- 0.34420 0.34883 0.34983 0.35034 0.35238 Eigenvalues --- 0.35299 0.35311 0.35374 0.35515 0.35678 Eigenvalues --- 0.35733 0.35793 0.35956 0.36801 0.37217 Eigenvalues --- 0.40291 0.40643 0.41072 0.41557 0.42311 Eigenvalues --- 0.43436 0.43614 0.44271 0.45331 0.45460 Eigenvalues --- 0.46243 0.46520 0.46682 0.46708 0.48220 Eigenvalues --- 0.48585 0.49779 0.51285 0.51702 0.52249 Eigenvalues --- 0.53207 0.53852 0.54204 0.55879 0.56524 Eigenvalues --- 0.60077 0.67248 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.84196943D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56252 0.52620 -0.07574 -0.01763 0.01317 RFO-DIIS coefs: -0.00852 Iteration 1 RMS(Cart)= 0.00318513 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000589 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 3.36000 -0.00005 -0.00010 -0.00002 -0.00012 3.35988 R2 3.18841 -0.00006 0.00003 -0.00021 -0.00018 3.18823 R3 2.54909 0.00006 0.00001 0.00009 0.00011 2.54919 R4 2.59439 -0.00001 0.00005 0.00006 0.00011 2.59450 R5 1.82738 -0.00002 0.00010 -0.00015 -0.00005 1.82733 R6 2.66683 -0.00003 -0.00023 0.00018 -0.00005 2.66678 R7 2.56897 -0.00001 -0.00004 0.00003 -0.00001 2.56896 R8 2.49458 0.00018 0.00003 0.00012 0.00015 2.49474 R9 2.55388 0.00009 0.00001 0.00005 0.00006 2.55393 R10 2.49484 0.00002 0.00002 0.00000 0.00002 2.49487 R11 2.54468 -0.00010 -0.00002 -0.00008 -0.00010 2.54458 R12 2.71858 0.00008 0.00000 0.00011 0.00011 2.71869 R13 2.53550 0.00004 -0.00000 0.00010 0.00010 2.53560 R14 2.53002 0.00002 -0.00006 0.00003 -0.00002 2.53000 R15 2.19751 0.00001 -0.00002 0.00003 0.00001 2.19752 R16 2.04360 0.00003 0.00002 0.00001 0.00003 2.04363 R17 2.04016 0.00001 0.00004 -0.00004 0.00000 2.04016 R18 2.92709 0.00011 0.00008 0.00009 0.00017 2.92726 R19 2.05541 0.00000 0.00002 -0.00002 -0.00000 2.05541 R20 2.06460 0.00000 0.00003 -0.00002 0.00001 2.06461 R21 2.95292 -0.00006 0.00008 -0.00034 -0.00026 2.95266 R22 2.78838 -0.00005 0.00006 -0.00013 -0.00007 2.78831 R23 2.64038 -0.00005 0.00002 -0.00006 -0.00004 2.64034 R24 2.63688 0.00001 -0.00000 -0.00005 -0.00005 2.63683 R25 2.62420 0.00001 -0.00002 0.00002 0.00000 2.62420 R26 2.04760 0.00001 0.00002 -0.00001 0.00001 2.04760 R27 2.64312 -0.00004 -0.00010 0.00001 -0.00009 2.64304 R28 2.61247 0.00006 0.00000 0.00017 0.00017 2.61265 R29 2.06030 0.00000 0.00002 -0.00001 0.00001 2.06031 R30 2.58588 0.00004 0.00008 0.00001 0.00009 2.58597 R31 2.61265 -0.00004 -0.00000 -0.00008 -0.00008 2.61257 R32 2.04974 -0.00000 -0.00002 0.00002 0.00001 2.04975 R33 2.65197 0.00004 0.00001 0.00010 0.00012 2.65209 R34 2.04512 0.00001 0.00001 0.00000 0.00002 2.04514 R35 2.77673 -0.00002 -0.00004 0.00001 -0.00003 2.77670 R36 2.64934 -0.00001 -0.00003 0.00002 -0.00001 2.64932 R37 2.65098 -0.00004 -0.00003 -0.00003 -0.00006 2.65092 R38 2.62049 0.00004 0.00001 0.00006 0.00006 2.62055 R39 2.05040 -0.00000 0.00004 -0.00005 -0.00001 2.05038 R40 2.64916 -0.00002 -0.00002 -0.00001 -0.00004 2.64912 R41 2.05015 -0.00001 0.00002 -0.00004 -0.00001 2.05014 R42 2.65046 -0.00001 -0.00003 0.00002 -0.00000 2.65046 R43 2.70198 0.00001 0.00005 -0.00004 0.00002 2.70199 R44 2.61867 0.00004 0.00003 0.00002 0.00005 2.61871 R45 2.05046 -0.00001 0.00002 -0.00004 -0.00002 2.05044 R46 2.04968 0.00001 0.00002 -0.00001 0.00001 2.04968 A1 1.55092 0.00002 0.00004 0.00000 0.00004 1.55096 A2 1.90172 -0.00002 -0.00010 0.00007 -0.00003 1.90169 A3 1.78691 0.00008 0.00010 0.00004 0.00015 1.78706 A4 1.78421 0.00016 0.00010 0.00018 0.00028 1.78449 A5 1.91695 -0.00008 -0.00004 -0.00011 -0.00015 1.91680 A6 2.10914 0.00015 0.00012 0.00014 0.00026 2.10940 A7 2.24897 -0.00007 -0.00006 -0.00003 -0.00010 2.24887 A8 1.95566 -0.00001 0.00002 -0.00002 0.00001 1.95567 A9 2.01159 -0.00016 -0.00013 -0.00016 -0.00028 2.01130 A10 2.15071 0.00007 0.00006 0.00005 0.00011 2.15083 A11 2.12085 0.00009 0.00007 0.00010 0.00017 2.12102 A12 1.92500 -0.00000 -0.00004 0.00005 0.00001 1.92501 A13 2.21936 0.00003 -0.00002 0.00010 0.00008 2.21944 A14 2.13883 -0.00003 0.00006 -0.00015 -0.00010 2.13873 A15 1.93017 0.00010 0.00008 0.00011 0.00019 1.93036 A16 1.88067 -0.00002 0.00018 -0.00020 -0.00003 1.88064 A17 1.91741 -0.00004 -0.00030 0.00021 -0.00009 1.91732 A18 1.92866 0.00002 0.00011 0.00003 0.00014 1.92880 A19 1.88956 -0.00006 -0.00012 -0.00003 -0.00015 1.88940 A20 1.91759 0.00001 0.00005 -0.00011 -0.00006 1.91752 A21 1.82843 -0.00001 -0.00010 0.00011 0.00001 1.82844 A22 1.95447 -0.00004 -0.00030 0.00024 -0.00006 1.95442 A23 1.96058 -0.00002 0.00009 -0.00031 -0.00022 1.96036 A24 1.90604 0.00005 0.00025 -0.00012 0.00013 1.90617 A25 1.94560 -0.00001 0.00020 -0.00029 -0.00008 1.94552 A26 1.86943 0.00002 -0.00014 0.00035 0.00021 1.86964 A27 2.08531 -0.00009 -0.00020 0.00017 -0.00003 2.08528 A28 2.12459 0.00010 0.00021 -0.00008 0.00013 2.12472 A29 2.06844 -0.00000 0.00001 -0.00007 -0.00006 2.06838 A30 2.07460 0.00002 -0.00008 0.00008 0.00000 2.07460 A31 2.13328 -0.00003 0.00002 -0.00005 -0.00003 2.13325 A32 2.07342 0.00001 0.00005 0.00000 0.00005 2.07347 A33 2.06667 -0.00000 0.00003 -0.00005 -0.00002 2.06665 A34 2.09089 0.00002 -0.00011 0.00015 0.00004 2.09094 A35 2.12461 -0.00001 0.00008 -0.00011 -0.00002 2.12459 A36 2.07069 0.00003 0.00006 0.00013 0.00019 2.07088 A37 2.06582 -0.00002 -0.00000 -0.00014 -0.00014 2.06567 A38 2.14559 -0.00000 -0.00007 0.00002 -0.00005 2.14554 A39 2.09115 -0.00005 -0.00013 -0.00023 -0.00036 2.09079 A40 2.05357 0.00002 0.00005 -0.00018 -0.00013 2.05344 A41 2.09564 -0.00002 -0.00013 0.00004 -0.00008 2.09556 A42 2.13273 0.00001 0.00007 0.00017 0.00024 2.13297 A43 2.22254 -0.00010 -0.00001 -0.00024 -0.00025 2.22229 A44 2.04731 0.00006 -0.00002 0.00013 0.00011 2.04742 A45 2.01333 0.00004 0.00003 0.00011 0.00014 2.01347 A46 1.96790 0.00001 -0.00002 0.00001 -0.00001 1.96789 A47 2.19516 -0.00006 -0.00001 -0.00010 -0.00011 2.19504 A48 2.11868 0.00006 0.00003 0.00009 0.00012 2.11880 A49 1.95030 0.00001 -0.00006 0.00011 0.00004 1.95035 A50 2.10235 -0.00002 0.00005 -0.00009 -0.00003 2.10232 A51 2.23038 0.00000 0.00001 -0.00001 -0.00000 2.23038 A52 1.99990 -0.00002 0.00002 -0.00010 -0.00008 1.99982 A53 2.09747 0.00000 -0.00004 0.00009 0.00005 2.09752 A54 2.18571 0.00002 0.00002 0.00001 0.00002 2.18574 A55 2.12111 0.00001 0.00003 0.00000 0.00003 2.12113 A56 2.07938 -0.00002 -0.00002 -0.00002 -0.00004 2.07934 A57 2.08270 0.00000 -0.00001 0.00002 0.00001 2.08271 A58 2.10406 -0.00000 0.00000 -0.00001 -0.00001 2.10404 A59 2.10714 0.00000 -0.00004 0.00006 0.00002 2.10716 A60 2.07191 0.00000 0.00003 -0.00004 -0.00001 2.07190 A61 2.08784 -0.00000 0.00003 -0.00004 -0.00001 2.08783 A62 2.10179 0.00000 0.00002 -0.00002 0.00000 2.10179 A63 2.09355 -0.00000 -0.00005 0.00006 0.00001 2.09356 A64 2.09972 -0.00000 -0.00005 0.00006 0.00001 2.09973 A65 2.09092 0.00001 0.00004 -0.00004 -0.00000 2.09092 A66 2.09254 -0.00000 0.00001 -0.00003 -0.00001 2.09253 A67 2.08722 -0.00000 0.00004 -0.00005 -0.00002 2.08721 A68 2.09312 0.00000 -0.00005 0.00006 0.00001 2.09313 A69 2.10284 0.00000 0.00001 -0.00001 0.00000 2.10285 A70 2.10483 0.00001 -0.00001 0.00002 0.00001 2.10483 A71 2.07868 -0.00000 -0.00002 0.00004 0.00001 2.07869 A72 2.09967 -0.00000 0.00003 -0.00005 -0.00002 2.09965 A73 3.14164 -0.00002 -0.00021 0.00002 -0.00019 3.14145 A74 3.13970 0.00011 0.00144 0.00080 0.00223 3.14193 D1 -0.00825 0.00003 0.00029 0.00059 0.00087 -0.00738 D2 3.07576 0.00003 0.00022 0.00067 0.00089 3.07665 D3 0.00117 -0.00003 -0.00021 -0.00064 -0.00085 0.00032 D4 3.12572 -0.00001 -0.00007 -0.00014 -0.00021 3.12551 D5 -2.88029 -0.00002 -0.00049 0.00057 0.00008 -2.88021 D6 -0.81650 0.00002 -0.00039 0.00061 0.00022 -0.81628 D7 1.28814 0.00001 -0.00072 0.00102 0.00030 1.28844 D8 0.00372 -0.00001 -0.00038 0.00045 0.00007 0.00379 D9 3.13630 -0.00001 -0.00007 0.00001 -0.00006 3.13624 D10 -0.01126 0.00001 0.00030 -0.00020 0.00009 -0.01117 D11 3.12989 0.00000 -0.00004 -0.00001 -0.00005 3.12984 D12 -0.01197 0.00001 -0.00009 0.00033 0.00024 -0.01172 D13 -3.02852 0.00002 -0.00018 0.00036 0.00017 -3.02835 D14 0.00509 0.00000 0.00029 -0.00049 -0.00020 0.00489 D15 -3.12766 -0.00000 -0.00001 -0.00006 -0.00006 -3.12772 D16 0.01541 -0.00002 -0.00014 -0.00008 -0.00022 0.01519 D17 -3.12576 -0.00001 0.00017 -0.00026 -0.00009 -3.12585 D18 3.01907 -0.00001 -0.00002 -0.00009 -0.00011 3.01896 D19 -0.12210 0.00000 0.00030 -0.00027 0.00003 -0.12208 D20 1.75170 0.00004 0.00051 0.00007 0.00058 1.75228 D21 -0.35798 -0.00002 0.00021 0.00010 0.00031 -0.35767 D22 -2.44672 0.00001 0.00022 0.00023 0.00045 -2.44627 D23 -1.23867 0.00005 0.00039 0.00010 0.00049 -1.23818 D24 2.93483 -0.00001 0.00009 0.00013 0.00022 2.93505 D25 0.84610 0.00002 0.00010 0.00026 0.00036 0.84646 D26 0.01327 -0.00003 -0.00028 -0.00036 -0.00064 0.01263 D27 -3.07360 -0.00002 -0.00021 -0.00044 -0.00065 -3.07425 D28 -0.01261 0.00000 0.00012 -0.00013 -0.00001 -0.01262 D29 -3.13976 0.00001 0.00018 0.00003 0.00020 -3.13956 D30 1.21129 -0.00005 -0.00356 0.00028 -0.00327 1.20801 D31 -0.88510 -0.00002 -0.00328 0.00000 -0.00328 -0.88838 D32 -2.94730 -0.00008 -0.00340 -0.00018 -0.00357 -2.95087 D33 -2.99099 -0.00000 -0.00321 0.00012 -0.00309 -2.99409 D34 1.19580 0.00002 -0.00294 -0.00016 -0.00310 1.19271 D35 -0.86639 -0.00003 -0.00305 -0.00034 -0.00339 -0.86979 D36 -0.89020 -0.00002 -0.00316 -0.00002 -0.00318 -0.89338 D37 -2.98659 0.00001 -0.00289 -0.00030 -0.00319 -2.98977 D38 1.23440 -0.00005 -0.00300 -0.00048 -0.00348 1.23092 D39 -0.08370 -0.00000 -0.00016 0.00066 0.00050 -0.08319 D40 -3.11813 -0.00002 -0.00040 0.00052 0.00012 -3.11801 D41 1.93337 -0.00001 -0.00029 0.00086 0.00057 1.93394 D42 -1.10107 -0.00002 -0.00053 0.00072 0.00018 -1.10088 D43 -2.24048 0.00003 0.00001 0.00065 0.00067 -2.23982 D44 1.00827 0.00002 -0.00023 0.00051 0.00028 1.00855 D45 0.13536 0.00001 -0.00023 0.00017 -0.00006 0.13530 D46 -3.00909 0.00000 -0.00004 -0.00005 -0.00010 -3.00919 D47 -1.91074 0.00003 -0.00030 0.00042 0.00013 -1.91062 D48 1.22799 0.00003 -0.00011 0.00020 0.00009 1.22808 D49 2.28838 -0.00004 -0.00064 0.00052 -0.00012 2.28826 D50 -0.85607 -0.00004 -0.00045 0.00029 -0.00016 -0.85623 D51 -3.06425 -0.00001 0.00004 -0.00033 -0.00029 -3.06453 D52 0.01048 0.00000 -0.00020 0.00030 0.00010 0.01058 D53 -0.02636 0.00001 0.00029 -0.00019 0.00009 -0.02627 D54 3.04836 0.00002 0.00004 0.00044 0.00048 3.04884 D55 0.02179 -0.00000 -0.00001 -0.00001 -0.00002 0.02177 D56 3.10979 0.00001 -0.00007 0.00056 0.00049 3.11028 D57 -3.01365 -0.00001 -0.00024 -0.00016 -0.00040 -3.01405 D58 0.07435 0.00001 -0.00029 0.00040 0.00011 0.07446 D59 3.13736 -0.00001 -0.00021 0.00009 -0.00012 3.13724 D60 -0.05260 -0.00001 -0.00006 -0.00005 -0.00011 -0.05270 D61 0.06032 -0.00002 0.00003 -0.00051 -0.00049 0.05983 D62 -3.12964 -0.00002 0.00017 -0.00065 -0.00048 -3.13012 D63 -3.10522 0.00000 -0.00001 -0.00004 -0.00005 -3.10527 D64 0.08502 0.00000 0.00014 -0.00020 -0.00006 0.08496 D65 0.08540 -0.00000 -0.00017 0.00011 -0.00006 0.08534 D66 -3.00755 0.00000 -0.00001 -0.00005 -0.00007 -3.00762 D67 -0.03766 0.00001 0.00017 0.00008 0.00025 -0.03741 D68 3.05293 0.00001 0.00001 0.00024 0.00026 3.05318 D69 3.04494 0.00000 0.00001 0.00022 0.00023 3.04517 D70 -0.04180 -0.00002 0.00006 -0.00035 -0.00029 -0.04209 D71 0.06960 -0.00001 0.00044 -0.00085 -0.00040 0.06919 D72 -3.13421 -0.00001 0.00036 -0.00076 -0.00039 -3.13460 D73 -3.06919 -0.00001 0.00026 -0.00063 -0.00036 -3.06955 D74 0.01020 -0.00001 0.00018 -0.00053 -0.00035 0.00984 D75 0.00620 0.00002 0.00010 0.00059 0.00070 0.00690 D76 3.13251 0.00002 0.00004 0.00042 0.00047 3.13298 D77 -3.11680 -0.00000 -0.00006 0.00006 -0.00000 -3.11680 D78 0.00951 -0.00001 -0.00012 -0.00011 -0.00023 0.00928 D79 -2.97634 -0.00001 0.00018 -0.00054 -0.00036 -2.97671 D80 0.16276 -0.00001 0.00022 -0.00064 -0.00042 0.16235 D81 0.18133 -0.00000 0.00024 -0.00036 -0.00012 0.18120 D82 -2.96275 -0.00000 0.00028 -0.00046 -0.00017 -2.96293 D83 -3.13896 -0.00000 0.00005 -0.00012 -0.00007 -3.13903 D84 0.01599 -0.00000 0.00007 -0.00017 -0.00010 0.01590 D85 0.00512 -0.00000 0.00001 -0.00003 -0.00002 0.00510 D86 -3.12311 -0.00000 0.00003 -0.00008 -0.00005 -3.12316 D87 3.13914 0.00000 -0.00006 0.00011 0.00005 3.13919 D88 -0.00015 0.00000 -0.00007 0.00014 0.00007 -0.00007 D89 -0.00489 0.00000 -0.00001 0.00002 0.00000 -0.00488 D90 3.13902 0.00000 -0.00003 0.00005 0.00002 3.13904 D91 -0.00182 0.00000 0.00002 0.00002 0.00004 -0.00178 D92 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D93 3.12668 0.00000 -0.00000 0.00007 0.00007 3.12674 D94 -0.01043 0.00000 -0.00002 0.00005 0.00003 -0.01041 D95 -0.00178 -0.00000 -0.00004 0.00000 -0.00004 -0.00182 D96 -3.14141 -0.00001 -0.00008 0.00001 -0.00007 -3.14148 D97 3.13535 -0.00000 -0.00002 0.00002 0.00000 3.13535 D98 -0.00428 -0.00000 -0.00006 0.00003 -0.00003 -0.00431 D99 0.00202 0.00000 0.00004 -0.00001 0.00002 0.00204 D100 -3.14143 0.00000 0.00001 0.00001 0.00002 -3.14142 D101 -3.14154 0.00000 0.00008 -0.00002 0.00006 -3.14149 D102 -0.00181 0.00000 0.00005 0.00000 0.00005 -0.00176 D103 0.00134 -0.00000 -0.00001 0.00000 -0.00000 0.00134 D104 3.14060 -0.00000 0.00000 -0.00003 -0.00002 3.14058 D105 -3.13838 0.00000 0.00002 -0.00002 0.00000 -3.13838 D106 0.00088 -0.00000 0.00003 -0.00005 -0.00002 0.00086 Item Value Threshold Converged? Maximum Force 0.000178 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.019436 0.000006 NO RMS Displacement 0.003185 0.000004 NO Predicted change in Energy=-9.185479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178865 5.331451 7.761813 2 9 0 -0.087117 7.414116 1.269650 3 9 0 2.982868 10.135128 4.857131 4 8 0 2.679597 5.904791 5.075589 5 1 0 1.729824 5.732878 5.016995 6 7 0 4.842200 6.192525 1.557060 7 7 0 4.821898 8.205648 2.590765 8 7 0 4.677629 7.206544 3.489368 9 7 0 1.867128 7.713640 8.779080 10 7 0 -0.064143 9.156869 15.985625 11 6 0 4.919751 7.545637 1.451552 12 6 0 4.680862 6.018431 2.855705 13 6 0 4.395654 7.491700 4.871015 14 6 0 2.888466 7.297172 5.171112 15 6 0 2.048120 8.088199 4.117810 16 6 0 1.297983 7.387345 3.170035 17 6 0 0.630234 8.100319 2.183032 18 6 0 0.639482 9.498577 2.151918 19 6 0 1.417235 10.177016 3.071850 20 6 0 2.121351 9.477765 4.014129 21 6 0 2.529587 7.827768 6.500327 22 6 0 2.181213 7.104205 7.625686 23 6 0 1.761854 5.490497 9.388846 24 6 0 1.641039 6.837044 9.765437 25 6 0 1.279886 7.312672 11.107966 26 6 0 1.227733 6.441389 12.205072 27 6 0 0.881453 6.911617 13.462855 28 6 0 0.583530 8.270356 13.636848 29 6 0 0.636743 9.151780 12.547150 30 6 0 0.983695 8.671093 11.294591 31 6 0 0.226172 8.759303 14.932089 32 1 0 5.060215 8.059662 0.510504 33 1 0 4.563975 5.081127 3.378535 34 1 0 1.268276 6.304559 3.142428 35 1 0 -0.003909 10.004739 1.431827 36 1 0 2.537896 8.905243 6.624867 37 1 0 1.605930 4.613432 10.003410 38 1 0 1.469013 5.389822 12.089954 39 1 0 0.844147 6.236000 14.310868 40 1 0 0.405109 10.202304 12.688818 41 1 0 1.027524 9.342294 10.443695 42 1 0 4.693286 8.519736 5.064918 43 1 0 4.962750 6.813605 5.513075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.184730 0.000000 3 F 5.670882 5.449655 0.000000 4 O 2.791998 4.941451 4.246816 0.000000 5 H 2.810125 4.491151 4.579899 0.966983 0.000000 6 N 6.806891 5.086556 5.467330 4.140011 4.676463 7 N 6.479689 5.144929 3.498762 4.007212 4.643501 8 N 5.292786 5.260517 3.649602 2.864052 3.632477 9 N 2.608991 7.765328 4.742379 4.200939 4.253887 10 N 9.343232 14.818827 11.579492 11.710380 11.629826 11 C 7.227342 5.011897 4.696270 4.565557 5.116065 12 C 5.549940 5.215087 4.882221 2.990964 3.668970 13 C 4.235273 5.750747 2.997310 2.346270 3.197094 14 C 3.328562 4.908073 2.856832 1.411197 1.952747 15 C 4.571161 3.622933 2.368600 2.466450 2.541139 16 C 5.107552 2.351740 3.638055 2.781719 2.516945 17 C 6.417763 1.348975 4.101967 4.169786 3.852950 18 C 7.155806 2.377250 3.635221 5.062135 4.855718 19 C 6.786408 3.625551 2.374908 4.884714 4.861241 20 C 5.589308 4.082664 1.372949 3.768883 3.896565 21 C 2.818856 5.863295 2.868705 2.397961 2.688579 22 C 1.777974 6.755780 4.182587 2.861813 2.981536 23 C 1.687137 8.546365 6.603023 4.429230 4.378682 24 C 2.563313 8.688955 6.063772 4.893094 4.875937 25 C 3.991258 9.933351 7.066777 6.350661 6.308575 26 C 4.677517 11.057056 8.409307 7.295573 7.240341 27 C 6.056573 12.241931 9.426847 8.636738 8.569813 28 C 6.760051 12.414931 9.290728 9.126037 9.058402 29 C 6.314468 11.433524 8.099856 8.398834 8.341879 30 C 5.006212 10.160023 6.897897 7.014592 6.971228 31 C 8.183888 13.732076 10.535513 10.550740 10.475175 32 H 8.266003 5.242906 5.245579 5.581291 6.067445 33 H 4.996453 5.614525 5.498097 2.666326 3.337925 34 H 4.807789 2.564274 4.533574 2.426676 2.013418 35 H 8.165344 2.597028 4.546487 6.106372 5.840211 36 H 3.767431 6.147561 2.198978 3.379801 3.647209 37 H 2.422512 9.326779 7.672631 5.206130 5.112029 38 H 4.386354 11.117477 8.781994 7.136668 7.086075 39 H 6.744612 13.127398 10.447510 9.421727 9.349525 40 H 7.151699 11.764935 8.245282 9.033447 8.977054 41 H 4.960336 9.440519 5.971737 6.585008 6.555164 42 H 4.874496 6.203121 2.361821 3.300454 4.068290 43 H 3.873451 6.623325 3.922080 2.496022 3.444688 6 7 8 9 10 6 N 0.000000 7 N 2.263100 0.000000 8 N 2.188408 1.351484 0.000000 9 N 7.957538 6.875171 6.011416 0.000000 10 N 15.525560 14.289873 13.507206 7.599145 0.000000 11 C 1.359433 1.320226 2.079976 7.939736 15.449095 12 C 1.320158 2.207714 1.346533 6.773271 14.309426 13 C 3.587417 2.427127 1.438671 4.660008 12.091200 14 C 4.254256 3.349878 2.457149 3.772798 11.363540 15 C 4.237676 3.168517 2.843690 4.679796 12.101600 16 C 4.073175 3.663762 3.399511 5.647281 13.008688 17 C 4.666066 4.212764 4.345889 6.722148 13.860376 18 C 5.380211 4.399642 4.832061 6.972258 13.855804 19 C 5.468194 3.963516 4.430372 6.232423 13.038434 20 C 4.922704 3.307144 3.459534 5.087389 12.173581 21 C 5.697199 4.547763 3.750450 2.375835 9.922944 22 C 6.688814 5.791098 4.832359 1.341782 8.896271 23 C 8.445013 7.934092 6.800765 2.307654 7.764924 24 C 8.834041 7.966609 6.981866 1.338819 6.854194 25 C 10.254980 9.267468 8.342599 2.435023 5.385075 26 C 11.247510 10.414679 9.404826 3.710104 4.830668 27 C 12.567918 11.636320 10.675597 4.853096 3.507089 28 C 12.975936 11.831479 10.993848 5.055241 2.592709 29 C 12.133637 10.841600 10.107231 4.216687 3.509184 30 C 10.763404 9.523918 8.758514 2.832837 4.831122 31 C 14.380106 13.180876 12.375879 6.453345 1.162876 32 H 2.151514 2.098951 3.122149 8.870450 16.338368 33 H 2.151833 3.232605 2.131337 6.585514 14.034595 34 H 3.911378 4.067764 3.543675 5.840889 13.223416 35 H 6.167125 5.279041 5.829251 7.920356 14.578598 36 H 6.192844 4.688291 4.158773 2.551565 9.718936 37 H 9.181928 8.842724 7.654562 3.343426 7.695379 38 H 11.088940 10.459699 9.357659 4.064543 5.631825 39 H 13.365849 12.532471 11.521389 5.816407 3.487302 40 H 12.636540 11.201131 10.576337 4.859732 3.490281 41 H 10.170795 8.795325 8.139248 2.475558 5.651469 42 H 4.212262 2.497324 2.051116 4.736239 11.928994 43 H 4.006286 3.239988 2.081126 4.589088 11.850520 11 12 13 14 15 11 C 0.000000 12 C 2.088318 0.000000 13 C 3.459815 2.512636 0.000000 14 C 4.245349 3.195149 1.549037 0.000000 15 C 3.955953 3.578851 2.536541 1.562482 0.000000 16 C 4.011913 3.662868 3.535505 2.557749 1.397205 17 C 4.386649 4.603730 4.666268 3.830571 2.398732 18 C 4.756594 5.379543 5.052709 4.361152 2.799671 19 C 4.670882 5.290728 4.395327 3.855506 2.419753 20 C 4.258047 4.456460 3.138656 2.584969 1.395352 21 C 5.593086 4.602711 2.499960 1.475512 2.444590 22 C 6.768632 5.493621 3.555575 2.561713 3.645703 23 C 8.786157 7.175044 5.599331 4.724681 5.883352 24 C 8.965085 7.593092 5.654365 4.782845 5.798861 25 C 10.322268 9.018953 6.974210 6.150935 7.074878 26 C 11.423159 9.975654 8.057746 7.277843 8.293903 27 C 12.687838 11.302430 9.300850 8.539891 9.490802 28 C 12.954129 11.751270 9.590538 8.827712 9.632771 29 C 12.001506 10.958873 8.706798 7.931945 8.612605 30 C 10.660422 9.587516 7.368497 6.558414 7.278664 31 C 14.325765 13.160383 10.964333 10.222636 10.987197 32 H 1.081445 3.132172 4.447278 5.197995 4.699594 33 H 3.148595 1.079608 2.840192 3.306285 3.989804 34 H 4.211010 3.436543 3.765344 2.779543 2.177361 35 H 5.503635 6.313886 6.123686 5.447844 3.885673 36 H 5.855335 5.208893 2.919822 2.195949 2.681935 37 H 9.628786 7.906891 6.512178 5.674369 6.849075 38 H 11.389940 9.797065 8.068221 7.315955 8.436331 39 H 13.553144 12.082569 10.163700 9.425521 10.429699 40 H 12.398227 11.509864 9.186396 8.433431 8.979482 41 H 9.961729 9.053868 6.769324 5.953633 6.529256 42 H 3.749210 3.337260 1.087677 2.182502 2.842558 43 H 4.127189 2.788078 1.092544 2.157181 3.473675 16 17 18 19 20 16 C 0.000000 17 C 1.388666 0.000000 18 C 2.434642 1.398635 0.000000 19 C 2.793944 2.392078 1.382554 0.000000 20 C 2.400060 2.733807 2.379958 1.368437 0.000000 21 C 3.577942 4.724495 5.027202 4.302412 3.011699 22 C 4.551164 5.746325 6.170258 5.546463 4.322119 23 C 6.518192 7.746966 8.348506 7.873161 6.701876 24 C 6.627205 7.753093 8.127272 7.483957 6.346783 25 C 7.938303 8.983144 9.241163 8.532438 7.464464 26 C 9.084695 10.175969 10.524179 9.869477 8.781212 27 C 10.312224 11.345066 11.605524 10.905176 9.869188 28 C 10.528263 11.455173 11.550553 10.767990 9.819341 29 C 9.564558 10.417320 10.401016 9.562510 8.667340 30 C 8.231355 9.136258 9.186494 8.370737 7.412834 31 C 11.890204 12.772469 12.808205 12.003908 11.104492 32 H 4.656126 4.735370 4.930273 4.931022 4.787831 33 H 4.003601 5.100888 6.034906 5.997009 5.069598 34 H 1.083545 2.133609 3.402681 3.875964 3.399535 35 H 3.401035 2.143190 1.090267 2.176925 3.385663 36 H 3.972061 4.900711 4.895232 3.936651 2.705041 37 H 7.381358 8.617927 9.297558 8.890197 7.732974 38 H 9.142446 10.305214 10.785849 10.210098 9.075008 39 H 11.209359 12.272157 12.590725 11.923739 10.870286 40 H 9.966366 10.716369 10.562975 9.670115 8.872467 41 H 7.536651 8.362947 8.302323 7.429181 6.523352 42 H 4.049812 4.998957 5.086947 4.177489 2.938848 43 H 4.387430 5.613868 6.098942 5.462856 4.173504 21 22 23 24 25 21 C 0.000000 22 C 1.382512 0.000000 23 C 3.794179 2.426654 0.000000 24 C 3.525904 2.222993 1.403427 0.000000 25 C 4.801814 3.603071 2.551076 1.469367 0.000000 26 C 6.013401 4.724323 3.020035 2.505830 1.401962 27 C 7.213354 5.983227 4.403662 3.775372 2.421796 28 C 7.410328 6.328236 5.211678 4.261517 2.792367 29 C 6.473017 5.549663 4.964449 3.755602 2.422231 30 C 5.107441 4.165339 3.788613 2.476722 1.402806 31 C 8.790227 7.742419 6.615962 5.691328 4.222199 32 H 6.506599 7.734815 9.813499 9.941798 11.276306 33 H 4.629077 5.273395 6.644043 7.240118 8.689599 34 H 3.896993 4.644620 6.318549 6.654829 8.029086 35 H 6.070214 7.179954 9.317213 9.065826 10.125365 36 H 1.084681 2.091076 4.461201 3.865874 4.921082 37 H 4.843211 3.491199 1.082240 2.236585 2.934663 38 H 6.189696 4.834876 2.718800 2.743615 2.167353 39 H 8.147330 6.872640 5.062041 4.653733 3.407003 40 H 6.960550 6.195811 5.910305 4.625868 3.407976 41 H 4.483317 3.779049 4.060577 2.666967 2.150420 42 H 2.687157 3.856393 6.038703 5.851712 7.044624 43 H 2.814867 3.504928 5.197880 5.396007 6.716797 26 27 28 29 30 26 C 0.000000 27 C 1.386737 0.000000 28 C 2.410414 1.401857 0.000000 29 C 2.795086 2.432433 1.402563 0.000000 30 C 2.420767 2.794204 2.409749 1.385764 0.000000 31 C 3.716513 2.449894 1.429833 2.451640 3.716586 32 H 12.412480 13.658091 13.870328 12.870147 11.545059 33 H 9.533550 10.890600 11.456356 10.772969 9.400542 34 H 9.063768 10.345500 10.698883 9.846538 8.493482 35 H 11.413905 12.453790 12.341625 11.166395 10.001404 36 H 6.239054 7.312758 7.306881 6.224838 4.927138 37 H 2.886482 4.215955 5.255498 5.292121 4.303363 38 H 1.085016 2.132121 3.387393 3.879952 3.410993 39 H 2.150278 1.084886 2.158895 3.414014 3.879056 40 H 3.880103 3.413891 2.159402 1.085045 2.150172 41 H 3.399674 3.878769 3.397412 2.147913 1.084645 42 H 8.204352 9.361701 9.509483 8.534566 7.252089 43 H 7.672791 8.936755 9.343199 8.582518 7.260101 31 32 33 34 35 31 C 0.000000 32 H 15.226279 0.000000 33 H 12.877504 4.164556 0.000000 34 H 12.087508 4.938240 3.523374 0.000000 35 H 13.559539 5.502500 6.992653 4.270356 0.000000 36 H 8.624112 6.668023 5.409947 4.528010 5.885348 37 H 6.586641 10.673512 7.270333 7.074391 10.253283 38 H 4.579932 12.414042 9.250022 8.996403 11.707375 39 H 2.671117 14.544793 11.605462 11.176701 13.445902 40 H 2.673300 13.212580 11.410696 10.347514 11.266152 41 H 4.596490 10.797037 8.976664 7.911656 9.094858 42 H 10.833908 4.592276 3.832054 4.509288 6.121130 43 H 10.720948 5.156343 2.777906 4.419077 7.176881 36 37 38 39 40 36 H 0.000000 37 H 5.541007 0.000000 38 H 6.585429 2.230514 0.000000 39 H 8.310731 4.665536 2.457423 0.000000 40 H 6.557641 6.315764 4.964928 4.307594 0.000000 41 H 4.129853 4.784405 4.304313 4.963639 2.483465 42 H 2.688450 7.012822 8.339270 10.272239 8.907488 43 H 3.389830 6.022633 7.582130 9.731273 9.151320 41 42 43 41 H 0.000000 42 H 6.560918 0.000000 43 H 6.796417 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3395238 0.0578608 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 2815.4198443471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3750526385 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.000784 0.000610 -0.000499 Rot= 1.000000 -0.000015 -0.000014 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2315 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1920 45. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810490 A.U. after 9 cycles NFock= 9 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 -0.000026537 0.000010585 0.000030329 2 9 0.000002547 -0.000009980 -0.000017441 3 9 -0.000018884 0.000006337 -0.000014446 4 8 0.000002712 0.000018045 -0.000007148 5 1 0.000000988 0.000008101 -0.000007470 6 7 -0.000018605 0.000020070 -0.000019246 7 7 -0.000027154 -0.000025494 -0.000029009 8 7 0.000030201 -0.000018694 0.000012639 9 7 0.000001054 0.000008096 0.000010194 10 7 -0.000019695 -0.000004392 -0.000002900 11 6 0.000035125 0.000039092 -0.000030508 12 6 -0.000016512 -0.000000487 0.000051685 13 6 0.000001478 -0.000020827 0.000015675 14 6 -0.000073265 0.000037477 -0.000001668 15 6 0.000027130 -0.000056012 -0.000012653 16 6 0.000026701 0.000013487 0.000007211 17 6 -0.000021516 0.000036233 0.000014446 18 6 0.000000685 -0.000035796 0.000000204 19 6 -0.000006199 0.000027062 0.000001820 20 6 0.000019078 0.000005542 0.000012544 21 6 0.000014364 -0.000028229 0.000001649 22 6 0.000026704 -0.000015062 -0.000013554 23 6 0.000028914 -0.000005596 -0.000032909 24 6 -0.000024537 0.000011671 0.000027586 25 6 0.000000342 0.000009760 -0.000006060 26 6 0.000006755 -0.000002893 -0.000020966 27 6 -0.000008204 0.000015343 0.000013846 28 6 -0.000011929 -0.000015774 -0.000016953 29 6 -0.000007751 0.000006599 0.000016385 30 6 0.000014853 -0.000024884 -0.000013081 31 6 0.000038449 0.000009607 0.000016669 32 1 0.000002253 0.000001924 -0.000008226 33 1 0.000003140 -0.000000968 0.000009695 34 1 -0.000006677 -0.000006508 0.000012745 35 1 -0.000001739 0.000000683 -0.000003450 36 1 -0.000008515 -0.000001715 0.000004216 37 1 0.000003098 -0.000006610 0.000000135 38 1 -0.000001768 -0.000002985 0.000000446 39 1 0.000000104 -0.000000902 -0.000001351 40 1 0.000000202 -0.000002753 0.000000012 41 1 -0.000000585 0.000002652 -0.000001355 42 1 0.000002695 -0.000001778 -0.000000782 43 1 0.000010503 -0.000000027 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073265 RMS 0.000018392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048951 RMS 0.000011878 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= -9.26D-07 DEPred=-9.19D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.06D-02 DXMaxT set to 3.49D-01 ITU= 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00402 0.00741 0.01012 0.01155 0.01202 Eigenvalues --- 0.01289 0.01472 0.01570 0.01681 0.01786 Eigenvalues --- 0.01795 0.01833 0.02012 0.02024 0.02058 Eigenvalues --- 0.02061 0.02101 0.02105 0.02123 0.02133 Eigenvalues --- 0.02162 0.02166 0.02167 0.02187 0.02197 Eigenvalues --- 0.02200 0.02218 0.02233 0.02277 0.02323 Eigenvalues --- 0.02444 0.02486 0.02505 0.02688 0.02964 Eigenvalues --- 0.03382 0.05466 0.05528 0.06429 0.07130 Eigenvalues --- 0.07990 0.08405 0.09208 0.12299 0.12844 Eigenvalues --- 0.15743 0.15880 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16019 0.16084 Eigenvalues --- 0.16217 0.17248 0.20705 0.22032 0.22235 Eigenvalues --- 0.22809 0.22939 0.23131 0.23553 0.23693 Eigenvalues --- 0.23807 0.23994 0.24712 0.24893 0.24952 Eigenvalues --- 0.25015 0.25035 0.25418 0.25872 0.25896 Eigenvalues --- 0.26886 0.28032 0.29330 0.33096 0.34186 Eigenvalues --- 0.34389 0.34776 0.34889 0.35052 0.35247 Eigenvalues --- 0.35295 0.35309 0.35377 0.35531 0.35731 Eigenvalues --- 0.35758 0.35833 0.36013 0.36237 0.37287 Eigenvalues --- 0.40343 0.40981 0.41315 0.41558 0.42311 Eigenvalues --- 0.43276 0.43588 0.44230 0.45313 0.45407 Eigenvalues --- 0.46300 0.46528 0.46607 0.46748 0.48002 Eigenvalues --- 0.48598 0.49556 0.51347 0.51799 0.52278 Eigenvalues --- 0.53246 0.53851 0.54275 0.55788 0.56469 Eigenvalues --- 0.59901 0.66306 1.26131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.33416142D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12400 -0.02958 0.04775 -0.09951 -0.03439 RFO-DIIS coefs: -0.00341 -0.00484 Iteration 1 RMS(Cart)= 0.00139261 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35988 -0.00001 0.00015 -0.00014 0.00000 3.35989 R2 3.18823 -0.00003 0.00008 -0.00023 -0.00015 3.18808 R3 2.54919 0.00002 -0.00007 0.00012 0.00005 2.54924 R4 2.59450 -0.00002 -0.00007 0.00009 0.00003 2.59452 R5 1.82733 -0.00000 -0.00003 -0.00003 -0.00005 1.82728 R6 2.66678 -0.00003 0.00022 -0.00016 0.00006 2.66683 R7 2.56896 0.00001 0.00002 0.00001 0.00003 2.56899 R8 2.49474 0.00005 -0.00009 0.00017 0.00008 2.49481 R9 2.55393 0.00003 -0.00002 0.00007 0.00004 2.55398 R10 2.49487 -0.00001 -0.00002 0.00001 -0.00001 2.49485 R11 2.54458 -0.00003 0.00005 -0.00010 -0.00005 2.54452 R12 2.71869 0.00001 -0.00004 0.00009 0.00005 2.71874 R13 2.53560 0.00002 -0.00003 0.00011 0.00008 2.53568 R14 2.53000 0.00000 0.00004 -0.00003 0.00001 2.53001 R15 2.19752 0.00000 0.00001 0.00000 0.00001 2.19753 R16 2.04363 0.00001 -0.00002 0.00004 0.00001 2.04365 R17 2.04016 0.00001 -0.00001 0.00001 0.00000 2.04016 R18 2.92726 0.00002 -0.00001 0.00014 0.00012 2.92738 R19 2.05541 -0.00000 -0.00001 -0.00001 -0.00001 2.05540 R20 2.06461 0.00001 -0.00002 0.00003 0.00001 2.06462 R21 2.95266 -0.00002 0.00001 -0.00027 -0.00026 2.95240 R22 2.78831 -0.00000 0.00003 -0.00004 -0.00001 2.78830 R23 2.64034 -0.00002 -0.00001 -0.00005 -0.00007 2.64027 R24 2.63683 0.00003 0.00008 -0.00001 0.00007 2.63690 R25 2.62420 0.00001 0.00001 0.00001 0.00002 2.62422 R26 2.04760 0.00001 0.00000 0.00002 0.00002 2.04762 R27 2.64304 -0.00002 0.00009 -0.00015 -0.00006 2.64298 R28 2.61265 0.00001 -0.00009 0.00018 0.00009 2.61274 R29 2.06031 0.00000 -0.00002 0.00002 0.00000 2.06031 R30 2.58597 0.00002 -0.00011 0.00013 0.00002 2.58599 R31 2.61257 0.00000 0.00001 -0.00005 -0.00004 2.61253 R32 2.04975 -0.00000 -0.00001 0.00001 -0.00000 2.04975 R33 2.65209 0.00001 -0.00006 0.00013 0.00007 2.65217 R34 2.04514 0.00000 -0.00001 0.00003 0.00001 2.04515 R35 2.77670 -0.00002 0.00004 -0.00007 -0.00004 2.77666 R36 2.64932 -0.00001 0.00002 -0.00003 -0.00001 2.64931 R37 2.65092 -0.00002 0.00004 -0.00008 -0.00004 2.65088 R38 2.62055 0.00001 -0.00002 0.00007 0.00005 2.62060 R39 2.05038 0.00000 -0.00001 -0.00000 -0.00001 2.05037 R40 2.64912 -0.00001 0.00003 -0.00005 -0.00003 2.64910 R41 2.05014 -0.00000 -0.00001 -0.00001 -0.00001 2.05012 R42 2.65046 -0.00000 0.00002 -0.00001 0.00000 2.65046 R43 2.70199 0.00001 -0.00004 0.00004 0.00001 2.70200 R44 2.61871 0.00002 -0.00003 0.00007 0.00003 2.61875 R45 2.05044 -0.00000 -0.00000 -0.00002 -0.00002 2.05042 R46 2.04968 0.00000 -0.00001 0.00002 0.00000 2.04969 A1 1.55096 0.00001 -0.00005 0.00007 0.00002 1.55099 A2 1.90169 -0.00001 -0.00002 -0.00007 -0.00009 1.90160 A3 1.78706 0.00002 -0.00012 0.00017 0.00005 1.78711 A4 1.78449 0.00003 -0.00015 0.00025 0.00010 1.78459 A5 1.91680 -0.00001 0.00006 -0.00010 -0.00004 1.91676 A6 2.10940 0.00002 -0.00010 0.00018 0.00008 2.10948 A7 2.24887 -0.00001 0.00001 -0.00009 -0.00008 2.24879 A8 1.95567 0.00000 -0.00000 0.00003 0.00002 1.95569 A9 2.01130 -0.00004 0.00017 -0.00028 -0.00010 2.01120 A10 2.15083 0.00002 -0.00008 0.00011 0.00003 2.15086 A11 2.12102 0.00002 -0.00010 0.00017 0.00007 2.12109 A12 1.92501 -0.00001 0.00003 -0.00004 -0.00001 1.92500 A13 2.21944 0.00001 -0.00002 0.00010 0.00009 2.21953 A14 2.13873 -0.00000 -0.00001 -0.00006 -0.00008 2.13865 A15 1.93036 0.00000 -0.00002 0.00006 0.00004 1.93040 A16 1.88064 -0.00000 0.00009 -0.00015 -0.00006 1.88058 A17 1.91732 -0.00000 -0.00003 0.00004 0.00001 1.91733 A18 1.92880 0.00000 0.00006 -0.00000 0.00006 1.92886 A19 1.88940 0.00000 -0.00008 0.00010 0.00001 1.88942 A20 1.91752 -0.00000 -0.00001 -0.00005 -0.00006 1.91746 A21 1.82844 0.00000 -0.00012 -0.00002 -0.00014 1.82830 A22 1.95442 -0.00003 0.00003 -0.00019 -0.00017 1.95425 A23 1.96036 0.00000 -0.00014 -0.00007 -0.00021 1.96015 A24 1.90617 0.00001 0.00005 0.00004 0.00010 1.90627 A25 1.94552 -0.00002 0.00003 -0.00020 -0.00017 1.94535 A26 1.86964 0.00003 0.00015 0.00042 0.00057 1.87021 A27 2.08528 -0.00004 0.00004 -0.00013 -0.00009 2.08519 A28 2.12472 0.00005 -0.00004 0.00025 0.00021 2.12493 A29 2.06838 -0.00001 -0.00001 -0.00008 -0.00009 2.06830 A30 2.07460 0.00001 0.00009 0.00000 0.00009 2.07469 A31 2.13325 -0.00001 -0.00002 -0.00004 -0.00006 2.13319 A32 2.07347 0.00000 -0.00007 0.00007 -0.00001 2.07347 A33 2.06665 -0.00000 -0.00001 -0.00001 -0.00002 2.06663 A34 2.09094 0.00000 0.00005 0.00002 0.00008 2.09101 A35 2.12459 -0.00000 -0.00005 0.00000 -0.00005 2.12454 A36 2.07088 0.00001 -0.00014 0.00021 0.00007 2.07095 A37 2.06567 -0.00000 0.00007 -0.00014 -0.00007 2.06560 A38 2.14554 -0.00000 0.00008 -0.00007 0.00001 2.14555 A39 2.09079 -0.00001 0.00029 -0.00039 -0.00010 2.09069 A40 2.05344 0.00002 0.00010 -0.00007 0.00003 2.05347 A41 2.09556 -0.00002 0.00006 -0.00016 -0.00010 2.09546 A42 2.13297 -0.00000 -0.00018 0.00025 0.00008 2.13305 A43 2.22229 0.00002 0.00003 -0.00004 -0.00001 2.22227 A44 2.04742 -0.00000 0.00003 0.00002 0.00005 2.04747 A45 2.01347 -0.00002 -0.00006 0.00002 -0.00004 2.01344 A46 1.96789 -0.00001 0.00001 -0.00004 -0.00004 1.96785 A47 2.19504 0.00002 0.00003 0.00002 0.00005 2.19510 A48 2.11880 -0.00001 -0.00003 0.00003 -0.00000 2.11880 A49 1.95035 0.00000 0.00002 0.00003 0.00006 1.95041 A50 2.10232 -0.00001 -0.00000 -0.00004 -0.00005 2.10227 A51 2.23038 0.00000 -0.00002 0.00001 -0.00001 2.23037 A52 1.99982 -0.00001 0.00002 -0.00009 -0.00007 1.99976 A53 2.09752 -0.00000 -0.00001 0.00005 0.00003 2.09756 A54 2.18574 0.00001 -0.00001 0.00004 0.00003 2.18577 A55 2.12113 -0.00000 -0.00000 0.00001 0.00001 2.12114 A56 2.07934 -0.00000 0.00001 -0.00003 -0.00002 2.07932 A57 2.08271 0.00000 -0.00001 0.00002 0.00001 2.08272 A58 2.10404 -0.00000 0.00001 -0.00002 -0.00001 2.10403 A59 2.10716 0.00000 0.00001 0.00003 0.00004 2.10720 A60 2.07190 -0.00000 -0.00002 -0.00001 -0.00002 2.07188 A61 2.08783 0.00000 -0.00001 0.00000 -0.00000 2.08782 A62 2.10179 -0.00000 -0.00001 -0.00000 -0.00001 2.10178 A63 2.09356 0.00000 0.00001 0.00000 0.00002 2.09357 A64 2.09973 -0.00000 0.00001 0.00001 0.00002 2.09975 A65 2.09092 0.00000 -0.00002 0.00000 -0.00001 2.09091 A66 2.09253 0.00000 0.00001 -0.00001 -0.00000 2.09252 A67 2.08721 -0.00000 -0.00001 -0.00002 -0.00002 2.08718 A68 2.09313 0.00000 0.00001 0.00001 0.00002 2.09315 A69 2.10285 0.00000 -0.00001 0.00001 0.00000 2.10285 A70 2.10483 0.00000 0.00001 0.00001 0.00001 2.10485 A71 2.07869 0.00000 -0.00001 0.00002 0.00001 2.07871 A72 2.09965 -0.00000 -0.00000 -0.00002 -0.00002 2.09963 A73 3.14145 0.00000 0.00013 -0.00010 0.00002 3.14148 A74 3.14193 -0.00004 0.00030 -0.00197 -0.00167 3.14026 D1 -0.00738 -0.00001 -0.00008 -0.00006 -0.00014 -0.00752 D2 3.07665 -0.00000 -0.00004 0.00018 0.00013 3.07678 D3 0.00032 0.00001 0.00002 0.00015 0.00017 0.00049 D4 3.12551 0.00000 -0.00006 0.00014 0.00008 3.12559 D5 -2.88021 -0.00000 0.00057 0.00020 0.00078 -2.87943 D6 -0.81628 -0.00000 0.00058 0.00014 0.00072 -0.81556 D7 1.28844 0.00002 0.00069 0.00050 0.00119 1.28962 D8 0.00379 -0.00001 -0.00009 -0.00040 -0.00049 0.00330 D9 3.13624 -0.00000 0.00004 -0.00002 0.00002 3.13625 D10 -0.01117 0.00001 0.00005 0.00015 0.00020 -0.01097 D11 3.12984 0.00001 0.00006 0.00019 0.00025 3.13008 D12 -0.01172 -0.00001 -0.00005 -0.00034 -0.00039 -0.01211 D13 -3.02835 -0.00000 0.00009 -0.00020 -0.00011 -3.02846 D14 0.00489 0.00002 0.00009 0.00046 0.00055 0.00545 D15 -3.12772 0.00000 -0.00004 0.00009 0.00005 -3.12767 D16 0.01519 0.00000 0.00000 0.00012 0.00012 0.01531 D17 -3.12585 0.00000 -0.00001 0.00008 0.00008 -3.12577 D18 3.01896 -0.00000 -0.00017 -0.00001 -0.00018 3.01878 D19 -0.12208 -0.00000 -0.00017 -0.00005 -0.00022 -0.12230 D20 1.75228 -0.00000 0.00012 -0.00001 0.00012 1.75239 D21 -0.35767 -0.00000 0.00000 0.00006 0.00006 -0.35761 D22 -2.44627 0.00000 -0.00001 0.00018 0.00017 -2.44610 D23 -1.23818 0.00000 0.00029 0.00016 0.00045 -1.23773 D24 2.93505 0.00000 0.00018 0.00022 0.00040 2.93545 D25 0.84646 0.00001 0.00016 0.00034 0.00050 0.84696 D26 0.01263 0.00000 0.00012 -0.00005 0.00007 0.01270 D27 -3.07425 -0.00000 0.00008 -0.00027 -0.00019 -3.07444 D28 -0.01262 0.00000 -0.00011 0.00017 0.00006 -0.01256 D29 -3.13956 -0.00000 -0.00009 0.00001 -0.00008 -3.13964 D30 1.20801 -0.00001 -0.00044 0.00012 -0.00033 1.20769 D31 -0.88838 0.00002 -0.00044 0.00033 -0.00010 -0.88848 D32 -2.95087 -0.00001 -0.00067 -0.00009 -0.00076 -2.95163 D33 -2.99409 -0.00001 -0.00031 -0.00003 -0.00034 -2.99443 D34 1.19271 0.00002 -0.00030 0.00018 -0.00012 1.19259 D35 -0.86979 -0.00001 -0.00054 -0.00024 -0.00078 -0.87057 D36 -0.89338 -0.00001 -0.00034 -0.00003 -0.00038 -0.89376 D37 -2.98977 0.00002 -0.00034 0.00018 -0.00015 -2.98993 D38 1.23092 -0.00001 -0.00057 -0.00024 -0.00081 1.23011 D39 -0.08319 0.00001 -0.00062 0.00027 -0.00035 -0.08354 D40 -3.11801 0.00000 -0.00052 -0.00018 -0.00069 -3.11870 D41 1.93394 -0.00000 -0.00072 0.00016 -0.00056 1.93338 D42 -1.10088 -0.00000 -0.00061 -0.00029 -0.00090 -1.10178 D43 -2.23982 -0.00000 -0.00057 0.00019 -0.00037 -2.24019 D44 1.00855 -0.00001 -0.00046 -0.00025 -0.00071 1.00784 D45 0.13530 0.00000 0.00023 0.00020 0.00043 0.13573 D46 -3.00919 0.00000 0.00014 -0.00003 0.00011 -3.00908 D47 -1.91062 0.00001 0.00045 0.00040 0.00086 -1.90976 D48 1.22808 0.00001 0.00036 0.00018 0.00054 1.22861 D49 2.28826 -0.00000 0.00028 0.00020 0.00048 2.28875 D50 -0.85623 -0.00001 0.00019 -0.00003 0.00016 -0.85607 D51 -3.06453 -0.00001 0.00005 -0.00037 -0.00032 -3.06485 D52 0.01058 -0.00000 -0.00000 0.00009 0.00009 0.01067 D53 -0.02627 0.00000 -0.00005 0.00008 0.00003 -0.02624 D54 3.04884 0.00001 -0.00011 0.00054 0.00044 3.04928 D55 0.02177 -0.00000 0.00023 -0.00010 0.00013 0.02190 D56 3.11028 0.00000 -0.00010 0.00048 0.00038 3.11066 D57 -3.01405 -0.00000 0.00033 -0.00054 -0.00021 -3.01425 D58 0.07446 0.00000 0.00000 0.00004 0.00005 0.07451 D59 3.13724 -0.00001 0.00015 -0.00035 -0.00021 3.13704 D60 -0.05270 -0.00000 0.00002 0.00001 0.00003 -0.05268 D61 0.05983 -0.00001 0.00020 -0.00080 -0.00060 0.05923 D62 -3.13012 -0.00000 0.00007 -0.00044 -0.00037 -3.13049 D63 -3.10527 0.00001 -0.00008 0.00018 0.00009 -3.10517 D64 0.08496 0.00000 -0.00007 0.00012 0.00005 0.08501 D65 0.08534 -0.00000 0.00005 -0.00019 -0.00014 0.08520 D66 -3.00762 -0.00000 0.00006 -0.00024 -0.00019 -3.00781 D67 -0.03741 0.00000 -0.00009 0.00029 0.00020 -0.03721 D68 3.05318 0.00000 -0.00010 0.00035 0.00025 3.05343 D69 3.04517 0.00000 -0.00027 0.00037 0.00010 3.04527 D70 -0.04209 -0.00000 0.00007 -0.00023 -0.00016 -0.04225 D71 0.06919 -0.00001 -0.00023 -0.00070 -0.00093 0.06827 D72 -3.13460 -0.00001 -0.00018 -0.00044 -0.00063 -3.13523 D73 -3.06955 -0.00001 -0.00014 -0.00047 -0.00061 -3.07016 D74 0.00984 -0.00000 -0.00009 -0.00022 -0.00031 0.00953 D75 0.00690 -0.00001 0.00004 -0.00021 -0.00017 0.00673 D76 3.13298 -0.00000 0.00002 -0.00004 -0.00002 3.13296 D77 -3.11680 -0.00000 0.00013 -0.00020 -0.00008 -3.11688 D78 0.00928 0.00000 0.00011 -0.00003 0.00008 0.00935 D79 -2.97671 -0.00000 -0.00018 -0.00048 -0.00066 -2.97737 D80 0.16235 -0.00000 -0.00017 -0.00054 -0.00071 0.16164 D81 0.18120 -0.00001 -0.00016 -0.00066 -0.00082 0.18039 D82 -2.96293 -0.00001 -0.00015 -0.00071 -0.00087 -2.96379 D83 -3.13903 -0.00000 0.00000 -0.00007 -0.00007 -3.13910 D84 0.01590 -0.00000 -0.00000 -0.00015 -0.00015 0.01575 D85 0.00510 -0.00000 -0.00001 -0.00001 -0.00002 0.00508 D86 -3.12316 -0.00000 -0.00001 -0.00009 -0.00010 -3.12326 D87 3.13919 0.00000 0.00000 0.00007 0.00007 3.13926 D88 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00000 D89 -0.00488 0.00000 0.00001 0.00001 0.00002 -0.00486 D90 3.13904 0.00000 0.00001 0.00002 0.00003 3.13907 D91 -0.00178 -0.00000 0.00000 -0.00004 -0.00003 -0.00182 D92 -3.13893 -0.00000 -0.00001 0.00001 -0.00001 -3.13894 D93 3.12674 0.00000 0.00001 0.00004 0.00005 3.12679 D94 -0.01041 0.00000 -0.00001 0.00008 0.00007 -0.01033 D95 -0.00182 0.00000 -0.00001 0.00009 0.00008 -0.00174 D96 -3.14148 0.00000 -0.00002 0.00015 0.00013 -3.14135 D97 3.13535 0.00000 0.00001 0.00005 0.00005 3.13541 D98 -0.00431 0.00000 -0.00001 0.00011 0.00011 -0.00421 D99 0.00204 -0.00000 0.00001 -0.00009 -0.00008 0.00196 D100 -3.14142 -0.00000 0.00000 -0.00002 -0.00002 -3.14143 D101 -3.14149 -0.00000 0.00003 -0.00015 -0.00013 3.14157 D102 -0.00176 -0.00000 0.00001 -0.00008 -0.00007 -0.00182 D103 0.00134 0.00000 -0.00002 0.00004 0.00002 0.00136 D104 3.14058 0.00000 -0.00001 0.00003 0.00002 3.14060 D105 -3.13838 -0.00000 -0.00000 -0.00003 -0.00004 -3.13842 D106 0.00086 -0.00000 -0.00000 -0.00004 -0.00004 0.00082 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.005070 0.000006 NO RMS Displacement 0.001393 0.000004 NO Predicted change in Energy=-1.665807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177715 5.331990 7.761321 2 9 0 -0.085239 7.412800 1.267532 3 9 0 2.980233 10.136414 4.856965 4 8 0 2.678782 5.905691 5.075575 5 1 0 1.729103 5.733823 5.015808 6 7 0 4.842933 6.191718 1.558500 7 7 0 4.822640 8.205300 2.591171 8 7 0 4.677707 7.206693 3.490254 9 7 0 1.866601 7.714016 8.779165 10 7 0 -0.063097 9.155835 15.986439 11 6 0 4.921279 7.544751 1.452345 12 6 0 4.680858 6.018297 2.857185 13 6 0 4.394901 7.492537 4.871615 14 6 0 2.887486 7.298136 5.170990 15 6 0 2.047663 8.088627 4.117072 16 6 0 1.298591 7.387262 3.168881 17 6 0 0.630872 8.099662 2.181429 18 6 0 0.639144 9.497894 2.150253 19 6 0 1.415762 10.177037 3.070696 20 6 0 2.119886 9.478278 4.013350 21 6 0 2.528308 7.828532 6.500195 22 6 0 2.180352 7.104772 7.625532 23 6 0 1.761326 5.490756 9.388458 24 6 0 1.640655 6.837254 9.765413 25 6 0 1.279986 7.312618 11.108144 26 6 0 1.227252 6.440951 12.204911 27 6 0 0.881511 6.910996 13.462939 28 6 0 0.584776 8.269909 13.637487 29 6 0 0.638521 9.151706 12.548115 30 6 0 0.984921 8.671187 11.295318 31 6 0 0.228141 8.758678 14.932997 32 1 0 5.062468 8.058258 0.511114 33 1 0 4.563408 5.081326 3.380487 34 1 0 1.269405 6.304446 3.141545 35 1 0 -0.004092 10.003491 1.429624 36 1 0 2.536289 8.905992 6.624867 37 1 0 1.605541 4.613552 10.002872 38 1 0 1.467569 5.389218 12.089374 39 1 0 0.843749 6.235081 14.310685 40 1 0 0.407792 10.202361 12.690205 41 1 0 1.029170 9.342683 10.444674 42 1 0 4.692467 8.520659 5.065128 43 1 0 4.961666 6.814813 5.514366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.184707 0.000000 3 F 5.671138 5.449699 0.000000 4 O 2.791672 4.940889 4.247079 0.000000 5 H 2.810794 4.490030 4.579669 0.966954 0.000000 6 N 6.805697 5.085527 5.469018 4.139466 4.675316 7 N 6.479351 5.144643 3.501070 4.007068 4.642955 8 N 5.292115 5.260098 3.651381 2.863835 3.631931 9 N 2.608994 7.766920 4.742556 4.200745 4.254754 10 N 9.343211 14.821771 11.579662 11.710179 11.630860 11 C 7.226800 5.011666 4.698491 4.565426 5.115439 12 C 5.548630 5.214146 4.883661 2.990359 3.667892 13 C 4.234888 5.750429 2.998597 2.346219 3.196927 14 C 3.328561 4.907874 2.857103 1.411228 1.952692 15 C 4.571270 3.622967 2.368663 2.466222 2.540533 16 C 5.107593 2.351758 3.638047 2.781270 2.516017 17 C 6.417782 1.349001 4.101993 4.169356 3.851884 18 C 7.155839 2.377297 3.635202 5.061774 4.854652 19 C 6.786532 3.625660 2.374864 4.884583 4.860431 20 C 5.589484 4.082682 1.372963 3.768828 3.895969 21 C 2.818878 5.863806 2.868930 2.397811 2.688854 22 C 1.777977 6.756622 4.182777 2.861556 2.982245 23 C 1.687057 8.547134 6.603204 4.428866 4.379520 24 C 2.563325 8.690451 6.063974 4.892861 4.876898 25 C 3.991244 9.935367 7.066959 6.350430 6.309585 26 C 4.677464 11.058634 8.409620 7.295264 7.241208 27 C 6.056554 12.243952 9.427128 8.636474 8.570774 28 C 6.760040 12.417702 9.290835 9.125826 9.059501 29 C 6.314487 11.436747 8.099818 8.398698 8.343078 30 C 5.006209 10.162936 6.897866 7.014438 6.972386 31 C 8.183885 13.735157 10.535587 10.550542 10.476321 32 H 8.265582 5.242869 5.247939 5.581201 6.066843 33 H 4.994604 5.613401 5.499122 2.665468 3.336661 34 H 4.807601 2.564261 4.533605 2.426071 2.012410 35 H 8.165390 2.597025 4.546486 6.105960 5.839071 36 H 3.767439 6.148420 2.199205 3.379707 3.647366 37 H 2.422414 9.327416 7.672819 5.205739 5.112836 38 H 4.386299 11.118379 8.782469 7.136326 7.086783 39 H 6.744569 13.129123 10.447860 9.421417 9.350393 40 H 7.151716 11.768695 8.245086 9.033347 8.978311 41 H 4.960363 9.443849 5.971528 6.584934 6.556399 42 H 4.874530 6.202867 2.363418 3.300468 4.068219 43 H 3.872720 6.623024 3.923173 2.496117 3.444788 6 7 8 9 10 6 N 0.000000 7 N 2.263036 0.000000 8 N 2.188413 1.351507 0.000000 9 N 7.957007 6.875376 6.011013 0.000000 10 N 15.524837 14.290107 13.506628 7.599169 0.000000 11 C 1.359450 1.320219 2.080069 7.939900 15.449256 12 C 1.320199 2.207679 1.346504 6.772397 14.308270 13 C 3.587422 2.427224 1.438695 4.659431 12.090476 14 C 4.254177 3.350110 2.457260 3.772810 11.363579 15 C 4.237698 3.168988 2.843913 4.680623 12.102732 16 C 4.072470 3.663585 3.399163 5.648424 13.010452 17 C 4.665807 4.213071 4.345951 6.723531 13.862734 18 C 5.380782 4.400778 4.832721 6.973618 13.858217 19 C 5.469461 3.965414 4.431620 6.233486 13.040180 20 C 4.923693 3.308768 3.460661 5.088199 12.174738 21 C 5.697104 4.548228 3.750512 2.375853 9.923001 22 C 6.688190 5.791169 4.831945 1.341823 8.896330 23 C 8.443690 7.933694 6.799892 2.307641 7.764965 24 C 8.833160 7.966575 6.981245 1.338823 6.854178 25 C 10.254107 9.267476 8.341941 2.435032 5.385079 26 C 11.246392 10.414593 9.404108 3.710148 4.830688 27 C 12.566857 11.636282 10.674876 4.853141 3.507085 28 C 12.975080 11.831515 10.993127 5.055233 2.592717 29 C 12.133023 10.841738 10.106579 4.216647 3.509182 30 C 10.762790 9.524039 8.757878 2.832766 4.831132 31 C 14.379248 13.180908 12.375123 6.453334 1.162881 32 H 2.151554 2.098994 3.122256 8.870893 16.338965 33 H 2.151916 3.232558 2.131267 6.584038 14.032683 34 H 3.910095 4.067141 3.542904 5.841772 13.224874 35 H 6.167648 5.280154 5.829882 7.921928 14.581594 36 H 6.193220 4.689251 4.159217 2.551527 9.718964 37 H 9.180345 8.842154 7.653547 3.343425 7.695438 38 H 11.087668 10.459573 9.356979 4.064652 5.631826 39 H 13.364639 12.532372 11.520633 5.816458 3.487309 40 H 12.636083 11.201323 10.575694 4.859652 3.490288 41 H 10.170421 8.795543 8.138687 2.475433 5.651471 42 H 4.212250 2.497371 2.051085 4.736059 11.928699 43 H 4.006397 3.240039 2.081161 4.587691 11.848753 11 12 13 14 15 11 C 0.000000 12 C 2.088406 0.000000 13 C 3.459944 2.512586 0.000000 14 C 4.245640 3.194976 1.549102 0.000000 15 C 3.956544 3.578729 2.536570 1.562345 0.000000 16 C 4.011878 3.662096 3.535183 2.557532 1.397171 17 C 4.387150 4.603381 4.666221 3.830434 2.398776 18 C 4.757996 5.379851 5.053017 4.361058 2.799702 19 C 4.672969 5.291650 4.396034 3.855551 2.419846 20 C 4.259704 4.457215 3.139344 2.585026 1.395387 21 C 5.593535 4.602385 2.499866 1.475505 2.444984 22 C 6.768641 5.492731 3.555087 2.561680 3.646213 23 C 8.785562 7.173528 5.598635 4.724606 5.883744 24 C 8.964940 7.591913 5.653717 4.782857 5.799599 25 C 10.322178 9.017735 6.973475 6.150940 7.075777 26 C 11.422867 9.974268 8.057113 7.277856 8.294641 27 C 12.687622 11.301061 9.300158 8.539920 9.491679 28 C 12.954103 11.750002 9.589674 8.827705 9.633857 29 C 12.001685 10.957777 8.705853 7.931932 8.613844 30 C 10.660577 9.586442 7.367573 6.558385 7.279837 31 C 14.325752 13.159090 10.963412 10.222626 10.988352 32 H 1.081452 3.132270 4.447433 5.198344 4.700309 33 H 3.148693 1.079608 2.840035 3.305883 3.989410 34 H 4.210456 3.435223 3.764761 2.779254 2.177300 35 H 5.505016 6.314148 6.123997 5.447751 3.885715 36 H 5.856291 5.208973 2.919963 2.195974 2.682514 37 H 9.627958 7.905171 6.511442 5.674281 6.849399 38 H 11.389505 9.795626 8.067791 7.316021 8.436879 39 H 13.552800 12.081104 10.163066 9.425549 10.430474 40 H 12.398547 11.508857 9.185343 8.433386 8.980850 41 H 9.962081 9.052976 6.768321 5.953592 6.530585 42 H 3.749261 3.337209 1.087670 2.182596 2.842614 43 H 4.127282 2.788172 1.092548 2.157251 3.473680 16 17 18 19 20 16 C 0.000000 17 C 1.388677 0.000000 18 C 2.434592 1.398603 0.000000 19 C 2.793959 2.392140 1.382601 0.000000 20 C 2.399999 2.733802 2.379939 1.368448 0.000000 21 C 3.578348 4.724988 5.027694 4.302871 3.012120 22 C 4.551818 5.747082 6.170983 5.547066 4.322620 23 C 6.518743 7.747618 8.349135 7.873675 6.702290 24 C 6.628254 7.754362 8.128510 7.484915 6.347511 25 C 7.939636 8.984822 9.242831 8.533692 7.465361 26 C 9.085727 10.177288 10.525537 9.870550 8.782017 27 C 10.313507 11.346727 11.607224 10.906473 9.870119 28 C 10.529972 11.457415 11.552811 10.769621 9.820424 29 C 9.566556 10.419934 10.403624 9.564355 8.668524 30 C 8.233216 9.138652 9.188864 8.372432 7.413947 31 C 11.892060 12.774936 12.810695 12.005681 11.105639 32 H 4.656257 4.736108 4.932051 4.933472 4.789666 33 H 4.002643 5.100288 6.034848 5.997492 5.069961 34 H 1.083554 2.133623 3.402645 3.876003 3.399495 35 H 3.400978 2.143118 1.090270 2.176975 3.385671 36 H 3.972692 4.901523 4.896088 3.937419 2.705721 37 H 7.381811 8.618464 9.298083 8.890638 7.733336 38 H 9.143081 10.306014 10.786734 10.210898 9.075687 39 H 11.210451 12.273582 12.592216 11.924913 10.871152 40 H 9.968647 10.719397 10.566001 9.672208 8.873747 41 H 7.538795 8.365701 8.305036 7.431094 6.524567 42 H 4.049535 4.998951 5.087329 4.178294 2.939634 43 H 4.387154 5.613830 6.099211 5.463470 4.174064 21 22 23 24 25 21 C 0.000000 22 C 1.382492 0.000000 23 C 3.794143 2.426631 0.000000 24 C 3.525933 2.223045 1.403465 0.000000 25 C 4.801841 3.603116 2.551116 1.469347 0.000000 26 C 6.013478 4.724381 3.020019 2.505816 1.401957 27 C 7.213433 5.983298 4.403697 3.775373 2.421805 28 C 7.410335 6.328270 5.211737 4.261494 2.792364 29 C 6.472976 5.549685 4.964542 3.755581 2.422238 30 C 5.107379 4.165338 3.788676 2.476673 1.402785 31 C 8.790228 7.742453 6.616033 5.691309 4.222200 32 H 6.507214 7.735029 9.813096 9.941916 11.276533 33 H 4.628320 5.271973 6.641913 7.238304 8.687705 34 H 3.897204 4.645049 6.318861 6.655624 8.030145 35 H 6.070765 7.180783 9.317968 9.067283 10.127359 36 H 1.084679 2.091032 4.461148 3.865859 4.921068 37 H 4.843175 3.491179 1.082248 2.236621 2.934718 38 H 6.189858 4.834984 2.718740 2.743641 2.167364 39 H 8.147428 6.872710 5.062044 4.653727 3.407001 40 H 6.960451 6.195800 5.910399 4.625830 3.407969 41 H 4.483189 3.779025 4.060664 2.666924 2.150410 42 H 2.687385 3.856310 6.038467 5.851502 7.044319 43 H 2.814377 3.503828 5.196527 5.394536 6.715128 26 27 28 29 30 26 C 0.000000 27 C 1.386763 0.000000 28 C 2.410422 1.401843 0.000000 29 C 2.795100 2.432432 1.402563 0.000000 30 C 2.420751 2.794199 2.409749 1.385782 0.000000 31 C 3.716522 2.449877 1.429837 2.451641 3.716595 32 H 12.412472 13.658198 13.870695 12.870755 11.545611 33 H 9.531473 10.888521 11.454371 10.771171 9.398788 34 H 9.064492 10.346474 10.700306 9.848272 8.495082 35 H 11.415547 12.455862 12.344391 11.169572 10.004255 36 H 6.239142 7.312833 7.306835 6.224690 4.926965 37 H 2.886428 4.215985 5.255600 5.292280 4.303486 38 H 1.085009 2.132124 3.387382 3.879958 3.410982 39 H 2.150288 1.084878 2.158885 3.414010 3.879043 40 H 3.880107 3.413885 2.159407 1.085036 2.150182 41 H 3.399665 3.878766 3.397408 2.147916 1.084648 42 H 8.204231 9.361497 9.509013 8.533920 7.251470 43 H 7.671312 8.935140 9.341283 8.580459 7.258101 31 32 33 34 35 31 C 0.000000 32 H 15.226688 0.000000 33 H 12.875479 4.164671 0.000000 34 H 12.089079 4.937849 3.521871 0.000000 35 H 13.562617 5.504328 6.992542 4.270293 0.000000 36 H 8.624052 6.669199 5.409555 4.528418 5.886306 37 H 6.586762 10.672854 7.267996 7.074597 10.253924 38 H 4.579917 12.413830 9.247904 8.996697 11.708440 39 H 2.671102 14.544749 11.603286 11.177463 13.447731 40 H 2.673315 13.213381 11.408987 10.349542 11.269866 41 H 4.596494 10.797817 8.975118 7.913551 9.098100 42 H 10.833361 4.592359 3.831929 4.508783 6.121548 43 H 10.718932 5.156437 2.777953 4.418546 7.177154 36 37 38 39 40 36 H 0.000000 37 H 5.540962 0.000000 38 H 6.585643 2.230288 0.000000 39 H 8.310851 4.665505 2.457409 0.000000 40 H 6.557392 6.315944 4.964924 4.307589 0.000000 41 H 4.129532 4.784566 4.304314 4.963629 2.483459 42 H 2.688935 7.012553 8.339419 10.272138 8.906647 43 H 3.389499 6.021280 7.581013 9.729777 9.149094 41 42 43 41 H 0.000000 42 H 6.560105 0.000000 43 H 6.794306 1.784430 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3395546 0.0578546 0.0549992 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3696123253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3248242746 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000617 -0.000330 0.000061 Rot= 1.000000 0.000005 -0.000004 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2872. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3364 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2872. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2807 1765. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810496 A.U. after 8 cycles NFock= 8 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 -0.000000840 0.000008228 0.000000981 2 9 0.000001812 0.000005032 0.000000512 3 9 -0.000003989 -0.000022240 -0.000009630 4 8 0.000026124 0.000014865 0.000007616 5 1 -0.000025253 -0.000002814 0.000005056 6 7 0.000033071 -0.000002098 0.000006991 7 7 0.000031719 0.000016520 0.000010800 8 7 -0.000013562 0.000007319 -0.000005370 9 7 -0.000005728 -0.000003994 0.000008965 10 7 0.000043650 0.000001616 -0.000002782 11 6 -0.000054018 -0.000004331 0.000010436 12 6 -0.000008404 -0.000006028 -0.000006257 13 6 -0.000001064 0.000005227 -0.000003979 14 6 -0.000035686 -0.000022141 -0.000003398 15 6 0.000006621 0.000014620 -0.000014382 16 6 -0.000000268 -0.000014503 -0.000005723 17 6 -0.000000887 0.000023959 0.000012781 18 6 -0.000004066 -0.000017721 -0.000001539 19 6 -0.000014841 -0.000003719 -0.000023160 20 6 0.000028322 -0.000001943 0.000031990 21 6 0.000014292 -0.000007197 0.000005909 22 6 0.000007141 -0.000009508 0.000000235 23 6 0.000004139 -0.000004443 -0.000000467 24 6 0.000000249 0.000010535 -0.000008902 25 6 0.000007673 0.000000159 -0.000006041 26 6 -0.000009066 0.000004744 0.000003580 27 6 0.000007620 0.000002685 -0.000012759 28 6 0.000036846 0.000004339 -0.000000414 29 6 0.000006411 -0.000008411 0.000001450 30 6 -0.000002947 0.000002716 0.000002804 31 6 -0.000082655 -0.000006518 0.000003921 32 1 0.000001522 0.000000642 -0.000000240 33 1 0.000000295 -0.000004882 -0.000003037 34 1 0.000002917 0.000001081 -0.000008426 35 1 0.000001374 0.000006957 -0.000002316 36 1 -0.000003685 0.000004237 0.000000809 37 1 0.000002950 -0.000001443 -0.000000505 38 1 -0.000000842 -0.000006604 -0.000000494 39 1 0.000001456 -0.000003119 0.000003086 40 1 0.000000281 0.000003197 0.000001542 41 1 0.000000039 0.000000550 -0.000000465 42 1 -0.000005495 0.000016092 0.000005937 43 1 0.000006771 -0.000001665 -0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082655 RMS 0.000014407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073317 RMS 0.000010665 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= -6.15D-08 DEPred=-1.67D-07 R= 3.69D-01 Trust test= 3.69D-01 RLast= 4.42D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00442 0.00481 0.00975 0.01156 0.01234 Eigenvalues --- 0.01300 0.01476 0.01566 0.01675 0.01792 Eigenvalues --- 0.01809 0.01831 0.01950 0.02023 0.02061 Eigenvalues --- 0.02064 0.02094 0.02122 0.02124 0.02134 Eigenvalues --- 0.02162 0.02166 0.02166 0.02197 0.02200 Eigenvalues --- 0.02204 0.02237 0.02269 0.02298 0.02356 Eigenvalues --- 0.02452 0.02499 0.02510 0.02673 0.03350 Eigenvalues --- 0.04524 0.05412 0.05523 0.06161 0.07449 Eigenvalues --- 0.07967 0.08407 0.09221 0.12350 0.12935 Eigenvalues --- 0.15753 0.15791 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16084 0.16090 Eigenvalues --- 0.16217 0.17035 0.20599 0.22045 0.22285 Eigenvalues --- 0.22828 0.23023 0.23496 0.23587 0.23693 Eigenvalues --- 0.23973 0.24047 0.24767 0.24943 0.24970 Eigenvalues --- 0.25074 0.25113 0.25570 0.25893 0.26441 Eigenvalues --- 0.26797 0.28608 0.29442 0.33075 0.34153 Eigenvalues --- 0.34391 0.34838 0.34896 0.35168 0.35270 Eigenvalues --- 0.35305 0.35337 0.35383 0.35532 0.35732 Eigenvalues --- 0.35742 0.35869 0.36116 0.36317 0.37629 Eigenvalues --- 0.40419 0.41037 0.41559 0.42116 0.42343 Eigenvalues --- 0.43232 0.44046 0.44305 0.45357 0.45477 Eigenvalues --- 0.46398 0.46514 0.46696 0.46837 0.48062 Eigenvalues --- 0.48730 0.49506 0.51499 0.52173 0.52405 Eigenvalues --- 0.53848 0.53933 0.54928 0.55718 0.56545 Eigenvalues --- 0.59864 0.66256 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.59599153D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77763 0.73312 -0.16817 -0.26739 -0.04815 RFO-DIIS coefs: -0.02068 -0.01303 0.00667 Iteration 1 RMS(Cart)= 0.00099396 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35989 -0.00001 0.00013 -0.00012 0.00001 3.35990 R2 3.18808 -0.00000 -0.00000 -0.00005 -0.00005 3.18802 R3 2.54924 -0.00000 -0.00003 0.00003 0.00000 2.54924 R4 2.59452 -0.00002 -0.00007 0.00006 -0.00001 2.59451 R5 1.82728 0.00003 -0.00010 0.00010 -0.00000 1.82728 R6 2.66683 -0.00001 0.00030 -0.00025 0.00005 2.66688 R7 2.56899 0.00000 0.00004 -0.00002 0.00002 2.56901 R8 2.49481 -0.00001 -0.00006 0.00006 0.00001 2.49482 R9 2.55398 -0.00001 -0.00002 0.00003 0.00001 2.55399 R10 2.49485 -0.00000 -0.00002 0.00001 -0.00001 2.49484 R11 2.54452 0.00001 0.00003 -0.00003 -0.00000 2.54452 R12 2.71874 -0.00002 0.00000 -0.00001 -0.00001 2.71873 R13 2.53568 -0.00000 -0.00001 0.00003 0.00002 2.53570 R14 2.53001 -0.00002 0.00007 -0.00008 -0.00001 2.53000 R15 2.19753 -0.00001 0.00002 -0.00002 -0.00000 2.19753 R16 2.04365 0.00000 -0.00003 0.00003 0.00000 2.04365 R17 2.04016 0.00000 -0.00004 0.00004 0.00000 2.04017 R18 2.92738 -0.00001 -0.00002 0.00005 0.00004 2.92742 R19 2.05540 0.00001 -0.00002 0.00004 0.00001 2.05541 R20 2.06462 0.00000 -0.00004 0.00005 0.00000 2.06462 R21 2.95240 -0.00000 -0.00003 -0.00008 -0.00012 2.95229 R22 2.78830 -0.00001 -0.00006 0.00005 -0.00000 2.78830 R23 2.64027 0.00001 -0.00003 0.00001 -0.00002 2.64025 R24 2.63690 -0.00002 0.00005 -0.00004 0.00001 2.63691 R25 2.62422 0.00001 0.00001 0.00000 0.00002 2.62424 R26 2.04762 -0.00000 -0.00002 0.00002 0.00001 2.04763 R27 2.64298 -0.00002 0.00012 -0.00015 -0.00003 2.64295 R28 2.61274 -0.00001 -0.00003 0.00004 0.00001 2.61275 R29 2.06031 0.00000 -0.00003 0.00003 0.00000 2.06032 R30 2.58599 0.00002 -0.00012 0.00012 0.00001 2.58600 R31 2.61253 -0.00001 -0.00001 -0.00002 -0.00003 2.61250 R32 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R33 2.65217 0.00001 -0.00003 0.00006 0.00003 2.65219 R34 2.04515 0.00000 -0.00002 0.00002 0.00000 2.04516 R35 2.77666 -0.00001 0.00006 -0.00007 -0.00002 2.77664 R36 2.64931 -0.00000 0.00003 -0.00004 -0.00000 2.64931 R37 2.65088 0.00000 0.00004 -0.00004 -0.00000 2.65088 R38 2.62060 -0.00001 -0.00001 0.00002 0.00001 2.62061 R39 2.05037 0.00001 -0.00004 0.00004 0.00000 2.05037 R40 2.64910 -0.00000 0.00003 -0.00004 -0.00001 2.64909 R41 2.05012 0.00000 -0.00002 0.00002 -0.00000 2.05012 R42 2.65046 -0.00000 0.00003 -0.00003 -0.00000 2.65046 R43 2.70200 0.00001 -0.00006 0.00007 0.00001 2.70201 R44 2.61875 -0.00000 -0.00003 0.00004 0.00001 2.61875 R45 2.05042 0.00000 -0.00002 0.00002 -0.00000 2.05042 R46 2.04969 0.00000 -0.00002 0.00002 0.00000 2.04969 A1 1.55099 -0.00000 -0.00006 0.00006 -0.00000 1.55098 A2 1.90160 -0.00000 0.00008 -0.00013 -0.00005 1.90155 A3 1.78711 -0.00000 -0.00014 0.00014 0.00000 1.78711 A4 1.78459 -0.00001 -0.00013 0.00012 -0.00001 1.78458 A5 1.91676 0.00001 0.00005 -0.00003 0.00002 1.91678 A6 2.10948 -0.00002 -0.00007 0.00005 -0.00002 2.10946 A7 2.24879 0.00001 0.00001 -0.00003 -0.00001 2.24878 A8 1.95569 -0.00000 -0.00003 0.00003 -0.00000 1.95569 A9 2.01120 0.00001 0.00017 -0.00016 0.00001 2.01121 A10 2.15086 -0.00001 -0.00008 0.00007 -0.00001 2.15085 A11 2.12109 -0.00001 -0.00009 0.00010 0.00000 2.12110 A12 1.92500 -0.00001 0.00006 -0.00008 -0.00002 1.92499 A13 2.21953 -0.00000 0.00001 0.00001 0.00002 2.21955 A14 2.13865 0.00001 -0.00007 0.00006 -0.00001 2.13864 A15 1.93040 -0.00001 0.00000 -0.00003 -0.00003 1.93037 A16 1.88058 0.00001 -0.00002 -0.00001 -0.00003 1.88055 A17 1.91733 0.00000 0.00011 -0.00008 0.00003 1.91736 A18 1.92886 -0.00001 0.00005 -0.00009 -0.00004 1.92881 A19 1.88942 0.00002 -0.00007 0.00015 0.00008 1.88949 A20 1.91746 -0.00000 -0.00006 0.00006 -0.00001 1.91746 A21 1.82830 0.00003 -0.00003 0.00004 0.00001 1.82830 A22 1.95425 0.00001 0.00023 -0.00020 0.00003 1.95428 A23 1.96015 -0.00001 -0.00023 0.00015 -0.00008 1.96007 A24 1.90627 -0.00004 -0.00006 -0.00004 -0.00010 1.90617 A25 1.94535 -0.00002 -0.00010 -0.00008 -0.00018 1.94517 A26 1.87021 0.00003 0.00018 0.00012 0.00029 1.87050 A27 2.08519 0.00004 0.00013 -0.00007 0.00006 2.08525 A28 2.12493 -0.00005 -0.00012 0.00008 -0.00004 2.12489 A29 2.06830 0.00001 -0.00002 -0.00001 -0.00003 2.06827 A30 2.07469 -0.00001 0.00012 -0.00010 0.00002 2.07471 A31 2.13319 0.00001 -0.00004 0.00004 0.00000 2.13319 A32 2.07347 0.00000 -0.00007 0.00005 -0.00002 2.07345 A33 2.06663 -0.00000 -0.00003 0.00002 -0.00001 2.06662 A34 2.09101 -0.00001 0.00012 -0.00010 0.00002 2.09103 A35 2.12454 0.00001 -0.00010 0.00010 0.00000 2.12454 A36 2.07095 -0.00000 -0.00011 0.00010 -0.00001 2.07094 A37 2.06560 0.00001 0.00002 -0.00001 0.00001 2.06561 A38 2.14555 -0.00000 0.00009 -0.00009 0.00000 2.14556 A39 2.09069 0.00000 0.00022 -0.00022 0.00000 2.09070 A40 2.05347 -0.00002 0.00003 -0.00005 -0.00002 2.05344 A41 2.09546 0.00002 0.00010 -0.00009 0.00001 2.09547 A42 2.13305 -0.00000 -0.00013 0.00014 0.00001 2.13306 A43 2.22227 0.00001 -0.00008 0.00011 0.00003 2.22230 A44 2.04747 -0.00000 0.00008 -0.00007 0.00001 2.04748 A45 2.01344 -0.00001 -0.00000 -0.00004 -0.00004 2.01339 A46 1.96785 0.00001 0.00003 -0.00003 -0.00000 1.96785 A47 2.19510 0.00001 -0.00003 0.00008 0.00004 2.19514 A48 2.11880 -0.00001 0.00000 -0.00004 -0.00004 2.11876 A49 1.95041 -0.00000 0.00007 -0.00005 0.00002 1.95043 A50 2.10227 -0.00000 -0.00005 0.00003 -0.00002 2.10225 A51 2.23037 0.00000 -0.00001 0.00001 -0.00000 2.23037 A52 1.99976 0.00000 -0.00001 -0.00000 -0.00002 1.99974 A53 2.09756 -0.00001 0.00003 -0.00003 -0.00000 2.09755 A54 2.18577 0.00000 -0.00002 0.00003 0.00002 2.18579 A55 2.12114 -0.00000 -0.00002 0.00001 -0.00000 2.12114 A56 2.07932 0.00000 0.00001 -0.00001 0.00000 2.07932 A57 2.08272 -0.00000 0.00000 -0.00000 0.00000 2.08272 A58 2.10403 -0.00000 0.00000 -0.00001 -0.00001 2.10403 A59 2.10720 0.00000 0.00003 -0.00001 0.00002 2.10722 A60 2.07188 -0.00000 -0.00004 0.00002 -0.00001 2.07187 A61 2.08782 0.00000 -0.00003 0.00004 0.00000 2.08783 A62 2.10178 -0.00000 -0.00002 0.00001 -0.00001 2.10177 A63 2.09357 -0.00000 0.00005 -0.00005 0.00001 2.09358 A64 2.09975 -0.00000 0.00005 -0.00005 0.00000 2.09975 A65 2.09091 0.00000 -0.00004 0.00003 -0.00000 2.09091 A66 2.09252 0.00000 -0.00001 0.00001 0.00000 2.09252 A67 2.08718 0.00000 -0.00004 0.00003 -0.00001 2.08718 A68 2.09315 -0.00000 0.00005 -0.00004 0.00001 2.09316 A69 2.10285 0.00000 -0.00001 0.00001 0.00000 2.10285 A70 2.10485 -0.00000 0.00001 -0.00001 0.00000 2.10485 A71 2.07871 0.00000 0.00002 -0.00001 0.00001 2.07871 A72 2.09963 0.00000 -0.00003 0.00002 -0.00001 2.09962 A73 3.14148 -0.00000 0.00007 -0.00008 -0.00001 3.14147 A74 3.14026 0.00007 0.00067 0.00095 0.00162 3.14188 D1 -0.00752 -0.00000 0.00023 -0.00033 -0.00010 -0.00762 D2 3.07678 -0.00000 0.00022 -0.00023 -0.00001 3.07677 D3 0.00049 -0.00000 -0.00033 0.00043 0.00010 0.00059 D4 3.12559 0.00000 -0.00013 0.00021 0.00007 3.12567 D5 -2.87943 0.00000 0.00056 -0.00026 0.00030 -2.87913 D6 -0.81556 -0.00002 0.00059 -0.00039 0.00020 -0.81535 D7 1.28962 0.00001 0.00082 -0.00027 0.00055 1.29018 D8 0.00330 0.00002 0.00030 -0.00005 0.00025 0.00355 D9 3.13625 -0.00000 0.00005 -0.00008 -0.00003 3.13622 D10 -0.01097 -0.00001 -0.00015 -0.00001 -0.00016 -0.01113 D11 3.13008 -0.00001 0.00002 -0.00006 -0.00004 3.13004 D12 -0.01211 0.00001 0.00020 -0.00009 0.00011 -0.01200 D13 -3.02846 0.00001 0.00029 -0.00006 0.00023 -3.02823 D14 0.00545 -0.00002 -0.00031 0.00009 -0.00023 0.00522 D15 -3.12767 0.00000 -0.00007 0.00012 0.00005 -3.12762 D16 0.01531 0.00000 -0.00002 0.00006 0.00004 0.01534 D17 -3.12577 -0.00000 -0.00019 0.00011 -0.00007 -3.12585 D18 3.01878 -0.00000 -0.00013 0.00004 -0.00009 3.01869 D19 -0.12230 -0.00000 -0.00030 0.00009 -0.00020 -0.12250 D20 1.75239 -0.00001 0.00003 -0.00013 -0.00011 1.75229 D21 -0.35761 0.00000 -0.00002 -0.00000 -0.00002 -0.35763 D22 -2.44610 0.00000 0.00001 -0.00002 -0.00001 -2.44611 D23 -1.23773 -0.00001 0.00014 -0.00011 0.00003 -1.23770 D24 2.93545 0.00000 0.00009 0.00003 0.00012 2.93557 D25 0.84696 -0.00000 0.00012 0.00001 0.00013 0.84709 D26 0.01270 0.00000 -0.00005 0.00012 0.00007 0.01277 D27 -3.07444 0.00000 -0.00004 0.00003 -0.00002 -3.07445 D28 -0.01256 -0.00000 -0.00021 0.00022 0.00001 -0.01255 D29 -3.13964 -0.00000 -0.00006 -0.00003 -0.00009 -3.13973 D30 1.20769 0.00001 0.00061 0.00002 0.00063 1.20832 D31 -0.88848 0.00000 0.00039 0.00025 0.00064 -0.88784 D32 -2.95163 0.00001 0.00026 0.00019 0.00045 -2.95119 D33 -2.99443 0.00000 0.00062 -0.00006 0.00055 -2.99387 D34 1.19259 -0.00000 0.00039 0.00017 0.00056 1.19315 D35 -0.87057 -0.00000 0.00027 0.00010 0.00037 -0.87020 D36 -0.89376 0.00001 0.00053 0.00004 0.00057 -0.89319 D37 -2.98993 0.00000 0.00030 0.00027 0.00057 -2.98935 D38 1.23011 0.00000 0.00018 0.00020 0.00038 1.23049 D39 -0.08354 -0.00000 -0.00020 -0.00007 -0.00028 -0.08382 D40 -3.11870 0.00000 -0.00008 -0.00009 -0.00018 -3.11888 D41 1.93338 0.00001 -0.00014 -0.00017 -0.00031 1.93307 D42 -1.10178 0.00002 -0.00002 -0.00019 -0.00021 -1.10199 D43 -2.24019 -0.00001 -0.00018 -0.00022 -0.00040 -2.24060 D44 1.00784 -0.00001 -0.00006 -0.00024 -0.00031 1.00753 D45 0.13573 0.00000 0.00018 0.00018 0.00036 0.13609 D46 -3.00908 -0.00000 0.00005 0.00008 0.00013 -3.00895 D47 -1.90976 -0.00001 0.00043 0.00008 0.00052 -1.90924 D48 1.22861 -0.00002 0.00030 -0.00001 0.00029 1.22890 D49 2.28875 0.00002 0.00045 0.00011 0.00056 2.28930 D50 -0.85607 0.00002 0.00031 0.00001 0.00033 -0.85574 D51 -3.06485 0.00000 -0.00007 0.00004 -0.00003 -3.06488 D52 0.01067 0.00000 0.00015 -0.00008 0.00007 0.01073 D53 -0.02624 -0.00000 -0.00019 0.00006 -0.00012 -0.02637 D54 3.04928 -0.00001 0.00003 -0.00006 -0.00003 3.04925 D55 0.02190 0.00000 0.00026 -0.00021 0.00005 0.02194 D56 3.11066 -0.00000 0.00011 -0.00012 -0.00002 3.11064 D57 -3.01425 0.00001 0.00037 -0.00023 0.00014 -3.01412 D58 0.07451 0.00000 0.00022 -0.00014 0.00008 0.07458 D59 3.13704 -0.00000 0.00026 -0.00034 -0.00008 3.13696 D60 -0.05268 0.00000 -0.00001 0.00012 0.00012 -0.05256 D61 0.05923 0.00000 0.00005 -0.00022 -0.00017 0.05905 D62 -3.13049 0.00001 -0.00022 0.00024 0.00002 -3.13046 D63 -3.10517 0.00000 -0.00010 0.00024 0.00014 -3.10503 D64 0.08501 0.00000 -0.00018 0.00019 0.00001 0.08502 D65 0.08520 -0.00000 0.00017 -0.00023 -0.00006 0.08515 D66 -3.00781 -0.00000 0.00009 -0.00028 -0.00018 -3.00799 D67 -0.03721 -0.00000 -0.00015 0.00015 0.00000 -0.03721 D68 3.05343 0.00000 -0.00007 0.00021 0.00014 3.05357 D69 3.04527 -0.00000 -0.00020 0.00012 -0.00008 3.04519 D70 -0.04225 0.00000 -0.00005 0.00003 -0.00002 -0.04227 D71 0.06827 -0.00000 -0.00038 -0.00009 -0.00047 0.06779 D72 -3.13523 -0.00000 -0.00039 0.00001 -0.00038 -3.13561 D73 -3.07016 0.00000 -0.00025 0.00000 -0.00024 -3.07041 D74 0.00953 -0.00000 -0.00025 0.00010 -0.00015 0.00938 D75 0.00673 0.00000 0.00038 -0.00047 -0.00009 0.00664 D76 3.13296 0.00000 0.00023 -0.00022 0.00002 3.13298 D77 -3.11688 -0.00000 0.00017 -0.00023 -0.00006 -3.11693 D78 0.00935 -0.00000 0.00002 0.00003 0.00005 0.00940 D79 -2.97737 -0.00001 -0.00028 -0.00028 -0.00056 -2.97793 D80 0.16164 -0.00001 -0.00031 -0.00026 -0.00056 0.16107 D81 0.18039 -0.00001 -0.00012 -0.00054 -0.00067 0.17972 D82 -2.96379 -0.00001 -0.00015 -0.00053 -0.00067 -2.96447 D83 -3.13910 -0.00000 -0.00004 0.00000 -0.00004 -3.13914 D84 0.01575 -0.00000 -0.00006 -0.00003 -0.00009 0.01565 D85 0.00508 -0.00000 -0.00002 -0.00002 -0.00004 0.00505 D86 -3.12326 -0.00000 -0.00004 -0.00005 -0.00009 -3.12334 D87 3.13926 0.00000 0.00004 0.00001 0.00005 3.13931 D88 0.00000 -0.00000 0.00006 -0.00003 0.00003 0.00003 D89 -0.00486 0.00000 0.00002 0.00003 0.00004 -0.00481 D90 3.13907 0.00000 0.00004 -0.00001 0.00002 3.13909 D91 -0.00182 0.00000 0.00002 0.00000 0.00002 -0.00180 D92 -3.13894 -0.00000 -0.00001 -0.00001 -0.00002 -3.13896 D93 3.12679 0.00000 0.00003 0.00003 0.00007 3.12685 D94 -0.01033 0.00000 0.00001 0.00002 0.00003 -0.01030 D95 -0.00174 -0.00000 -0.00001 0.00001 -0.00001 -0.00174 D96 -3.14135 -0.00000 -0.00003 -0.00002 -0.00005 -3.14140 D97 3.13541 0.00000 0.00001 0.00002 0.00003 3.13544 D98 -0.00421 -0.00000 -0.00000 -0.00001 -0.00001 -0.00422 D99 0.00196 0.00000 0.00001 -0.00000 0.00001 0.00198 D100 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D101 3.14157 0.00000 0.00003 0.00002 0.00006 -3.14156 D102 -0.00182 0.00000 0.00002 0.00002 0.00004 -0.00179 D103 0.00136 -0.00000 -0.00002 -0.00002 -0.00003 0.00133 D104 3.14060 -0.00000 -0.00003 0.00002 -0.00001 3.14059 D105 -3.13842 -0.00000 -0.00000 -0.00001 -0.00002 -3.13843 D106 0.00082 0.00000 -0.00002 0.00003 0.00001 0.00082 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.004842 0.000006 NO RMS Displacement 0.000994 0.000004 NO Predicted change in Energy=-1.236071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177041 5.331762 7.761496 2 9 0 -0.083526 7.412064 1.265688 3 9 0 2.979308 10.136064 4.857040 4 8 0 2.678134 5.905387 5.075729 5 1 0 1.728496 5.733511 5.015342 6 7 0 4.843023 6.193107 1.558618 7 7 0 4.822550 8.206205 2.592240 8 7 0 4.677432 7.207159 3.490813 9 7 0 1.865979 7.713854 8.779233 10 7 0 -0.060534 9.156381 15.987163 11 6 0 4.921235 7.546207 1.453106 12 6 0 4.680664 6.019061 2.857187 13 6 0 4.394244 7.492362 4.872222 14 6 0 2.886707 7.297885 5.171033 15 6 0 2.047401 8.088174 4.116643 16 6 0 1.299066 7.386732 3.167941 17 6 0 0.631791 8.099049 2.180116 18 6 0 0.639883 9.497267 2.148951 19 6 0 1.415848 10.176511 3.069878 20 6 0 2.119498 9.477841 4.012956 21 6 0 2.527267 7.828280 6.500165 22 6 0 2.179597 7.104542 7.625587 23 6 0 1.761038 5.490629 9.388693 24 6 0 1.640283 6.837154 9.765582 25 6 0 1.279907 7.312592 11.108355 26 6 0 1.226805 6.440870 12.205057 27 6 0 0.881396 6.911004 13.463146 28 6 0 0.585352 8.270049 13.637812 29 6 0 0.639457 9.151900 12.548503 30 6 0 0.985512 8.671289 11.295643 31 6 0 0.229005 8.758889 14.933380 32 1 0 5.062614 8.060154 0.512143 33 1 0 4.563161 5.081846 3.380045 34 1 0 1.270053 6.303909 3.140552 35 1 0 -0.002892 10.002783 1.427850 36 1 0 2.534986 8.905751 6.624786 37 1 0 1.605491 4.613450 10.003208 38 1 0 1.466527 5.389009 12.089434 39 1 0 0.843333 6.235038 14.310836 40 1 0 0.409260 10.202660 12.690680 41 1 0 1.030021 9.342827 10.445045 42 1 0 4.691736 8.520415 5.066259 43 1 0 4.960850 6.814380 5.514843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.185635 0.000000 3 F 5.671051 5.449673 0.000000 4 O 2.791681 4.940977 4.247017 0.000000 5 H 2.811398 4.490086 4.579527 0.966954 0.000000 6 N 6.806253 5.083557 5.468083 4.140000 4.675516 7 N 6.479379 5.143927 3.500173 4.007493 4.643147 8 N 5.292240 5.259267 3.650847 2.864221 3.632086 9 N 2.609006 7.768205 4.742384 4.200725 4.255295 10 N 9.343236 14.824473 11.579295 11.710194 11.631746 11 C 7.227043 5.010066 4.697361 4.565873 5.115562 12 C 5.549122 5.212565 4.883004 2.990816 3.668033 13 C 4.234630 5.750127 2.998571 2.346261 3.196913 14 C 3.328628 4.907856 2.856996 1.411253 1.952680 15 C 4.571605 3.622972 2.368647 2.466217 2.540433 16 C 5.108276 2.351760 3.638007 2.781342 2.516037 17 C 6.418526 1.349002 4.101974 4.169442 3.851888 18 C 7.156462 2.377298 3.635205 5.061827 4.854600 19 C 6.786921 3.625658 2.374866 4.884599 4.860333 20 C 5.589709 4.082675 1.372956 3.768818 3.895853 21 C 2.818904 5.864233 2.868809 2.397769 2.689014 22 C 1.777984 6.757559 4.182645 2.861517 2.982716 23 C 1.687030 8.548541 6.603040 4.428854 4.380211 24 C 2.563333 8.691965 6.063793 4.892856 4.877560 25 C 3.991241 9.937150 7.066746 6.350420 6.310272 26 C 4.677425 11.060289 8.409464 7.295232 7.241827 27 C 6.056526 12.245820 9.426946 8.636451 8.571432 28 C 6.760036 12.419863 9.290587 9.125821 9.060231 29 C 6.314512 11.439041 8.099512 8.398714 8.343854 30 C 5.006234 10.165062 6.897565 7.014450 6.973145 31 C 8.183884 13.737446 10.535341 10.550544 10.477063 32 H 8.265820 5.241241 5.246683 5.581674 6.066994 33 H 4.995312 5.611785 5.498656 2.665876 3.336794 34 H 4.808411 2.564235 4.533574 2.426194 2.012551 35 H 8.166127 2.597042 4.546496 6.106028 5.839049 36 H 3.767444 6.148793 2.199095 3.379682 3.647444 37 H 2.422377 9.328948 7.672658 5.205738 5.113557 38 H 4.386246 11.119752 8.782400 7.136293 7.087318 39 H 6.744519 13.130894 10.447711 9.421378 9.351003 40 H 7.151752 11.771182 8.244726 9.033372 8.979114 41 H 4.960417 9.446080 5.971159 6.584969 6.557187 42 H 4.873962 6.202895 2.363578 3.300462 4.068196 43 H 3.872364 6.622559 3.923365 2.495974 3.444691 6 7 8 9 10 6 N 0.000000 7 N 2.263042 0.000000 8 N 2.188401 1.351513 0.000000 9 N 7.956931 6.874780 6.010690 0.000000 10 N 15.524458 14.288853 13.505797 7.599118 0.000000 11 C 1.359460 1.320213 2.080058 7.939448 15.448285 12 C 1.320203 2.207698 1.346502 6.772400 14.307970 13 C 3.587400 2.427207 1.438690 4.658961 12.089497 14 C 4.254087 3.350031 2.457248 3.772801 11.363490 15 C 4.236776 3.168467 2.843398 4.681109 12.103459 16 C 4.071154 3.663046 3.398506 5.649336 13.012018 17 C 4.664049 4.212338 4.345182 6.724577 13.864768 18 C 5.378880 4.399778 4.831872 6.974562 13.860119 19 C 5.467810 3.964323 4.430820 6.234103 13.041343 20 C 4.922484 3.307867 3.460009 5.088548 12.175283 21 C 5.696965 4.547860 3.750360 2.375825 9.922888 22 C 6.688248 5.790807 4.831777 1.341834 8.896302 23 C 8.444063 7.933410 6.799767 2.307637 7.765028 24 C 8.833267 7.966051 6.980968 1.338816 6.854171 25 C 10.254098 9.266773 8.341537 2.435015 5.385082 26 C 11.246559 10.414031 9.403833 3.710162 4.830690 27 C 12.566927 11.635585 10.674503 4.853144 3.507081 28 C 12.974914 11.830578 10.992563 5.055209 2.592722 29 C 12.132683 10.840654 10.105890 4.216601 3.509187 30 C 10.762502 9.523045 8.757244 2.832706 4.831137 31 C 14.379036 13.179903 12.374518 6.453317 1.162881 32 H 2.151557 2.098991 3.122249 8.870354 16.337827 33 H 2.151934 3.232574 2.131262 6.584337 14.032813 34 H 3.909080 4.066892 3.542424 5.842756 13.226582 35 H 6.165519 5.279052 5.828959 7.923049 14.584009 36 H 6.192862 4.688683 4.158976 2.551437 9.718726 37 H 9.180851 8.841934 7.653459 3.343422 7.695556 38 H 11.088074 10.459262 9.356915 4.064713 5.631811 39 H 13.364818 12.531766 11.520340 5.816471 3.487305 40 H 12.635568 11.200065 10.574870 4.859588 3.490302 41 H 10.169971 8.794414 8.137937 2.475339 5.651474 42 H 4.212220 2.497320 2.051067 4.735148 11.927057 43 H 4.006443 3.240048 2.081177 4.587323 11.847732 11 12 13 14 15 11 C 0.000000 12 C 2.088419 0.000000 13 C 3.459909 2.512572 0.000000 14 C 4.245462 3.194926 1.549121 0.000000 15 C 3.955639 3.577922 2.536447 1.562284 0.000000 16 C 4.010761 3.660914 3.534948 2.557513 1.397162 17 C 4.385603 4.601972 4.666000 3.830417 2.398793 18 C 4.756134 5.378422 5.052828 4.361018 2.799725 19 C 4.671208 5.290430 4.395900 3.855486 2.419861 20 C 4.258377 4.456292 3.139257 2.584950 1.395394 21 C 5.593162 4.602356 2.499729 1.475503 2.445198 22 C 6.768395 5.492835 3.554727 2.561683 3.646600 23 C 8.785545 7.173844 5.598145 4.724613 5.884196 24 C 8.964634 7.592043 5.653192 4.782858 5.800113 25 C 10.321709 9.017768 6.972859 6.150920 7.076342 26 C 11.422567 9.974454 8.056598 7.277860 8.295145 27 C 12.687192 11.301166 9.299572 8.539911 9.492229 28 C 12.953412 11.749910 9.588953 8.827665 9.634486 29 C 12.000821 10.957538 8.705043 7.931870 8.614527 30 C 10.659797 9.586240 7.366795 6.558325 7.280500 31 C 14.324992 13.158965 10.962673 10.222589 10.989004 32 H 1.081453 3.132280 4.447403 5.198161 4.699437 33 H 3.148711 1.079610 2.840020 3.305898 3.988688 34 H 4.209740 3.434195 3.764527 2.779282 2.177297 35 H 5.502948 6.312586 6.123783 5.447723 3.885748 36 H 5.855666 5.208812 2.919930 2.195983 2.682714 37 H 9.628056 7.905570 6.510936 5.674294 6.849864 38 H 11.389468 9.796020 8.067451 7.316077 8.437316 39 H 13.552479 12.081301 10.162543 9.425552 10.430986 40 H 12.397489 11.508474 9.184449 8.433300 8.981574 41 H 9.961142 9.052635 6.767464 5.953509 6.531300 42 H 3.749216 3.337198 1.087678 2.182587 2.842729 43 H 4.127329 2.788220 1.092549 2.157325 3.473571 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 2.434589 1.398589 0.000000 19 C 2.793944 2.392127 1.382607 0.000000 20 C 2.399978 2.733796 2.379948 1.368451 0.000000 21 C 3.578709 4.725353 5.028001 4.303058 3.012231 22 C 4.552534 5.747860 6.171660 5.547503 4.322877 23 C 6.519692 7.748718 8.350090 7.874267 6.702605 24 C 6.629278 7.755561 8.129580 7.485595 6.347881 25 C 7.940783 8.986212 9.244098 8.534496 7.465782 26 C 9.086767 10.178558 10.526695 9.871285 8.782404 27 C 10.314650 11.348150 11.608535 10.907300 9.870544 28 C 10.531278 11.459065 11.554348 10.770587 9.820907 29 C 9.567959 10.421708 10.405285 9.565404 8.669044 30 C 8.234557 9.140317 9.190412 8.373416 7.414445 31 C 11.893418 12.776672 12.812324 12.006703 11.106148 32 H 4.655218 4.734537 4.930008 4.931518 4.788262 33 H 4.001475 5.098923 6.033543 5.996448 5.069205 34 H 1.083558 2.133622 3.402635 3.875990 3.399484 35 H 3.400991 2.143113 1.090272 2.176984 3.385687 36 H 3.972996 4.901838 4.896367 3.937598 2.705841 37 H 7.382808 8.619643 9.299108 8.891270 7.733668 38 H 9.143958 10.307069 10.787693 10.211519 9.076035 39 H 11.211521 12.274920 12.593450 11.925692 10.871556 40 H 9.970143 10.721318 10.567820 9.673352 8.874299 41 H 7.540220 8.367473 8.306698 7.432158 6.525102 42 H 4.049574 4.999052 5.087478 4.178472 2.939817 43 H 4.386821 5.613513 6.099006 5.463407 4.174084 21 22 23 24 25 21 C 0.000000 22 C 1.382478 0.000000 23 C 3.794116 2.426613 0.000000 24 C 3.525907 2.223047 1.403480 0.000000 25 C 4.801797 3.603110 2.551132 1.469337 0.000000 26 C 6.013477 4.724386 3.019978 2.505802 1.401954 27 C 7.213417 5.983300 4.403680 3.775359 2.421802 28 C 7.410276 6.328260 5.211758 4.261482 2.792361 29 C 6.472881 5.549668 4.964599 3.755576 2.422241 30 C 5.107277 4.165315 3.788733 2.476664 1.402783 31 C 8.790173 7.742449 6.616056 5.691301 4.222201 32 H 6.506778 7.734731 9.813053 9.941540 11.275967 33 H 4.628490 5.272315 6.642504 7.238744 8.688082 34 H 3.897601 4.645838 6.319949 6.656759 8.031402 35 H 6.071124 7.181574 9.319121 9.068573 10.128913 36 H 1.084681 2.090995 4.461080 3.865771 4.920952 37 H 4.843151 3.491163 1.082250 2.236634 2.934744 38 H 6.189922 4.835023 2.718650 2.743647 2.167375 39 H 8.147432 6.872714 5.061997 4.653709 3.406994 40 H 6.960324 6.195773 5.910470 4.625824 3.407971 41 H 4.483042 3.778993 4.060750 2.666925 2.150413 42 H 2.687018 3.855606 6.037552 5.850502 7.043177 43 H 2.814460 3.503542 5.195944 5.394022 6.714532 26 27 28 29 30 26 C 0.000000 27 C 1.386766 0.000000 28 C 2.410424 1.401839 0.000000 29 C 2.795106 2.432431 1.402563 0.000000 30 C 2.420749 2.794193 2.409746 1.385784 0.000000 31 C 3.716526 2.449874 1.429841 2.451645 3.716599 32 H 12.412081 13.657657 13.869863 12.869739 11.544701 33 H 9.532002 10.888992 11.454667 10.771324 9.398956 34 H 9.065643 10.347731 10.701728 9.849784 8.496526 35 H 11.416987 12.457504 12.346318 11.171640 10.006156 36 H 6.239103 7.312765 7.306690 6.224471 4.926738 37 H 2.886348 4.215950 5.255639 5.292379 4.303582 38 H 1.085009 2.132118 3.387378 3.879966 3.410988 39 H 2.150285 1.084877 2.158886 3.414011 3.879037 40 H 3.880113 3.413886 2.159410 1.085035 2.150184 41 H 3.399665 3.878761 3.397403 2.147913 1.084649 42 H 8.203213 9.360374 9.507712 8.532510 7.250110 43 H 7.670826 8.934585 9.340588 8.579674 7.257347 31 32 33 34 35 31 C 0.000000 32 H 15.225770 0.000000 33 H 12.875757 4.164688 0.000000 34 H 12.090554 4.937251 3.520704 0.000000 35 H 13.564674 5.501970 6.991104 4.270294 0.000000 36 H 8.623911 6.668459 5.409630 4.528744 5.886634 37 H 6.586803 10.672946 7.268665 7.075748 10.255173 38 H 4.579911 12.413723 9.248619 8.997673 11.709632 39 H 2.671102 14.544322 11.603843 11.178644 13.449288 40 H 2.673325 13.212146 11.409012 10.351143 11.272141 41 H 4.596495 10.796739 8.975147 7.915064 9.100124 42 H 10.832032 4.592315 3.831919 4.508786 6.121680 43 H 10.718223 5.156483 2.777984 4.418124 7.176919 36 37 38 39 40 36 H 0.000000 37 H 5.540897 0.000000 38 H 6.585700 2.230054 0.000000 39 H 8.310822 4.665415 2.457390 0.000000 40 H 6.557114 6.316070 4.964931 4.307593 0.000000 41 H 4.129204 4.784704 4.304327 4.963623 2.483453 42 H 2.688692 7.011615 8.338625 10.271094 8.905131 43 H 3.389782 6.020627 7.580714 9.729290 9.148227 41 42 43 41 H 0.000000 42 H 6.558647 0.000000 43 H 6.793478 1.784434 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396559 0.0578485 0.0549973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4001135235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3553203173 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000301 -0.000319 0.000214 Rot= 1.000000 0.000007 -0.000004 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2892 1247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1939 9. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810505 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.000010838 0.000013166 -0.000013454 2 9 -0.000003848 0.000005364 0.000002773 3 9 -0.000005035 -0.000014664 -0.000004546 4 8 0.000024783 0.000022733 -0.000004186 5 1 -0.000026629 -0.000004544 0.000010905 6 7 0.000002888 0.000001422 0.000004355 7 7 0.000008504 0.000006790 0.000010554 8 7 -0.000001122 0.000008715 0.000001229 9 7 -0.000006156 -0.000008412 0.000007824 10 7 -0.000013912 -0.000009198 -0.000014399 11 6 -0.000014029 -0.000015832 0.000008486 12 6 0.000005821 0.000001414 -0.000010823 13 6 0.000006360 0.000017382 -0.000010445 14 6 -0.000018016 -0.000046895 0.000010683 15 6 -0.000005683 0.000037166 -0.000015599 16 6 -0.000010882 -0.000022306 -0.000003124 17 6 0.000014670 0.000017533 0.000011167 18 6 -0.000003667 -0.000011750 -0.000003745 19 6 -0.000015578 -0.000004380 -0.000017990 20 6 0.000022233 -0.000009575 0.000026080 21 6 0.000005964 0.000001628 0.000006007 22 6 -0.000001350 -0.000009520 -0.000000312 23 6 -0.000007554 -0.000004967 0.000010883 24 6 0.000007635 0.000007707 -0.000015454 25 6 0.000005653 -0.000002519 -0.000004316 26 6 -0.000005663 0.000007118 0.000011001 27 6 0.000003164 -0.000002457 -0.000016836 28 6 -0.000014786 -0.000002033 -0.000006049 29 6 0.000001372 -0.000012695 -0.000002894 30 6 0.000001382 0.000009235 0.000006902 31 6 0.000030233 0.000013907 0.000024060 32 1 -0.000000744 0.000000411 0.000000158 33 1 -0.000000921 -0.000004925 -0.000004744 34 1 0.000004974 0.000001746 -0.000006613 35 1 0.000001669 0.000006532 -0.000000610 36 1 -0.000001675 0.000002490 -0.000000229 37 1 0.000002802 0.000000330 -0.000001244 38 1 0.000000079 -0.000004979 -0.000000263 39 1 -0.000000357 -0.000002858 0.000003460 40 1 -0.000001405 0.000002915 0.000001414 41 1 0.000001191 -0.000000580 -0.000000072 42 1 -0.000003615 0.000011899 0.000003640 43 1 0.000000413 -0.000002514 -0.000003636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046895 RMS 0.000011293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032485 RMS 0.000007070 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= -9.16D-08 DEPred=-1.24D-07 R= 7.41D-01 Trust test= 7.41D-01 RLast= 3.13D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00353 0.00524 0.00963 0.01155 0.01221 Eigenvalues --- 0.01343 0.01518 0.01560 0.01684 0.01792 Eigenvalues --- 0.01814 0.01830 0.02013 0.02030 0.02061 Eigenvalues --- 0.02066 0.02110 0.02123 0.02129 0.02160 Eigenvalues --- 0.02161 0.02166 0.02174 0.02197 0.02200 Eigenvalues --- 0.02213 0.02248 0.02298 0.02321 0.02410 Eigenvalues --- 0.02452 0.02500 0.02552 0.02924 0.03369 Eigenvalues --- 0.05393 0.05523 0.06058 0.06702 0.07366 Eigenvalues --- 0.07931 0.08405 0.09247 0.12368 0.12967 Eigenvalues --- 0.15696 0.15792 0.15998 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16086 0.16140 Eigenvalues --- 0.16205 0.16858 0.19836 0.22045 0.22309 Eigenvalues --- 0.22847 0.23025 0.23542 0.23678 0.23831 Eigenvalues --- 0.23973 0.24143 0.24793 0.24950 0.24985 Eigenvalues --- 0.25072 0.25130 0.25557 0.25893 0.26378 Eigenvalues --- 0.26838 0.28606 0.30788 0.33123 0.34379 Eigenvalues --- 0.34435 0.34858 0.34902 0.35141 0.35266 Eigenvalues --- 0.35305 0.35362 0.35383 0.35537 0.35735 Eigenvalues --- 0.35745 0.35888 0.36099 0.36375 0.37741 Eigenvalues --- 0.40423 0.41026 0.41577 0.42009 0.42337 Eigenvalues --- 0.43265 0.44234 0.44362 0.45390 0.45525 Eigenvalues --- 0.46351 0.46510 0.46807 0.47110 0.48216 Eigenvalues --- 0.48992 0.49539 0.51538 0.52188 0.52339 Eigenvalues --- 0.53835 0.54072 0.55185 0.55849 0.56627 Eigenvalues --- 0.60167 0.67254 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.79896614D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92264 0.17726 0.16633 -0.13909 -0.10947 RFO-DIIS coefs: -0.01419 -0.00281 -0.00224 0.00157 Iteration 1 RMS(Cart)= 0.00052926 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35990 -0.00001 0.00003 -0.00005 -0.00002 3.35988 R2 3.18802 0.00001 -0.00005 0.00003 -0.00001 3.18801 R3 2.54924 -0.00000 0.00001 -0.00001 0.00000 2.54925 R4 2.59451 -0.00001 -0.00001 -0.00001 -0.00002 2.59449 R5 1.82728 0.00003 -0.00005 0.00007 0.00002 1.82730 R6 2.66688 -0.00002 0.00010 -0.00009 0.00000 2.66688 R7 2.56901 -0.00001 0.00002 -0.00002 0.00000 2.56901 R8 2.49482 -0.00001 0.00001 -0.00001 0.00000 2.49482 R9 2.55399 -0.00001 0.00000 -0.00000 -0.00000 2.55399 R10 2.49484 0.00000 -0.00001 0.00000 -0.00000 2.49484 R11 2.54452 0.00001 -0.00001 0.00002 0.00000 2.54452 R12 2.71873 -0.00001 0.00002 -0.00003 -0.00001 2.71872 R13 2.53570 -0.00001 0.00002 -0.00002 0.00001 2.53570 R14 2.53000 -0.00002 0.00003 -0.00004 -0.00001 2.52998 R15 2.19753 -0.00001 0.00001 -0.00001 -0.00000 2.19752 R16 2.04365 -0.00000 -0.00001 0.00001 0.00000 2.04365 R17 2.04017 0.00000 -0.00002 0.00002 0.00000 2.04017 R18 2.92742 0.00001 0.00003 0.00001 0.00004 2.92745 R19 2.05541 0.00001 -0.00001 0.00003 0.00002 2.05543 R20 2.06462 0.00000 -0.00001 0.00001 0.00000 2.06462 R21 2.95229 0.00001 -0.00008 0.00004 -0.00003 2.95225 R22 2.78830 -0.00000 -0.00003 0.00002 -0.00001 2.78828 R23 2.64025 0.00001 -0.00002 0.00002 -0.00000 2.64025 R24 2.63691 -0.00002 0.00002 -0.00003 -0.00001 2.63690 R25 2.62424 0.00000 0.00001 0.00000 0.00001 2.62425 R26 2.04763 -0.00000 -0.00000 0.00000 0.00000 2.04763 R27 2.64295 -0.00001 0.00002 -0.00005 -0.00002 2.64293 R28 2.61275 -0.00001 0.00003 -0.00003 -0.00000 2.61275 R29 2.06032 0.00000 -0.00001 0.00001 0.00000 2.06032 R30 2.58600 0.00001 -0.00002 0.00004 0.00001 2.58601 R31 2.61250 -0.00001 -0.00001 -0.00001 -0.00002 2.61248 R32 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R33 2.65219 0.00000 0.00001 -0.00000 0.00001 2.65221 R34 2.04516 -0.00000 -0.00000 0.00000 0.00000 2.04516 R35 2.77664 0.00000 0.00001 -0.00002 -0.00001 2.77664 R36 2.64931 0.00000 0.00001 -0.00001 0.00000 2.64931 R37 2.65088 0.00001 -0.00000 0.00000 0.00000 2.65088 R38 2.62061 -0.00001 0.00001 -0.00002 -0.00000 2.62060 R39 2.05037 0.00000 -0.00002 0.00002 0.00000 2.05037 R40 2.64909 0.00000 0.00000 -0.00000 -0.00000 2.64909 R41 2.05012 0.00000 -0.00001 0.00002 0.00000 2.05012 R42 2.65046 -0.00000 0.00001 -0.00001 -0.00000 2.65046 R43 2.70201 0.00001 -0.00002 0.00003 0.00001 2.70202 R44 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R45 2.05042 0.00000 -0.00001 0.00002 0.00000 2.05042 R46 2.04969 0.00000 -0.00001 0.00001 0.00000 2.04969 A1 1.55098 -0.00000 -0.00001 0.00000 -0.00000 1.55098 A2 1.90155 -0.00000 0.00002 -0.00005 -0.00003 1.90152 A3 1.78711 -0.00000 -0.00003 0.00002 -0.00000 1.78711 A4 1.78458 -0.00001 -0.00000 -0.00001 -0.00001 1.78457 A5 1.91678 0.00000 -0.00001 0.00001 0.00001 1.91679 A6 2.10946 -0.00000 0.00002 -0.00002 -0.00000 2.10946 A7 2.24878 0.00000 -0.00002 0.00001 -0.00001 2.24877 A8 1.95569 -0.00000 -0.00000 -0.00000 -0.00001 1.95568 A9 2.01121 0.00001 0.00001 -0.00000 0.00001 2.01122 A10 2.15085 -0.00001 -0.00001 0.00000 -0.00001 2.15084 A11 2.12110 -0.00001 -0.00000 0.00000 0.00000 2.12110 A12 1.92499 0.00000 0.00002 -0.00003 -0.00000 1.92498 A13 2.21955 -0.00001 0.00003 -0.00003 -0.00000 2.21955 A14 2.13864 0.00001 -0.00005 0.00006 0.00001 2.13865 A15 1.93037 0.00000 0.00003 -0.00003 0.00000 1.93037 A16 1.88055 0.00001 -0.00003 0.00005 0.00002 1.88057 A17 1.91736 -0.00001 0.00004 -0.00006 -0.00002 1.91734 A18 1.92881 -0.00001 0.00004 -0.00006 -0.00002 1.92879 A19 1.88949 0.00000 -0.00004 0.00006 0.00002 1.88951 A20 1.91746 0.00000 -0.00004 0.00004 0.00001 1.91746 A21 1.82830 0.00002 -0.00002 0.00007 0.00005 1.82835 A22 1.95428 0.00001 0.00005 -0.00000 0.00005 1.95433 A23 1.96007 -0.00001 -0.00011 0.00007 -0.00004 1.96003 A24 1.90617 -0.00002 -0.00000 -0.00009 -0.00009 1.90608 A25 1.94517 -0.00001 -0.00007 -0.00005 -0.00012 1.94505 A26 1.87050 0.00001 0.00015 -0.00001 0.00014 1.87065 A27 2.08525 0.00002 0.00003 0.00002 0.00004 2.08529 A28 2.12489 -0.00003 0.00000 -0.00006 -0.00006 2.12483 A29 2.06827 0.00001 -0.00002 0.00003 0.00001 2.06827 A30 2.07471 -0.00002 0.00005 -0.00007 -0.00001 2.07470 A31 2.13319 0.00001 -0.00003 0.00004 0.00001 2.13320 A32 2.07345 0.00001 -0.00001 0.00001 0.00000 2.07345 A33 2.06662 -0.00000 -0.00001 0.00001 -0.00001 2.06662 A34 2.09103 -0.00001 0.00006 -0.00007 -0.00001 2.09102 A35 2.12454 0.00001 -0.00005 0.00007 0.00002 2.12456 A36 2.07094 -0.00000 0.00000 -0.00001 -0.00001 2.07093 A37 2.06561 0.00001 -0.00003 0.00005 0.00002 2.06563 A38 2.14556 -0.00000 0.00003 -0.00003 -0.00001 2.14555 A39 2.09070 0.00000 0.00001 -0.00000 0.00001 2.09070 A40 2.05344 -0.00001 -0.00001 -0.00001 -0.00002 2.05342 A41 2.09547 0.00001 0.00001 0.00001 0.00003 2.09550 A42 2.13306 -0.00000 0.00000 -0.00001 -0.00001 2.13305 A43 2.22230 -0.00001 -0.00004 0.00002 -0.00002 2.22228 A44 2.04748 0.00001 0.00004 -0.00001 0.00003 2.04751 A45 2.01339 0.00001 0.00001 -0.00001 -0.00000 2.01339 A46 1.96785 0.00001 -0.00000 0.00001 0.00001 1.96786 A47 2.19514 -0.00001 -0.00001 0.00001 -0.00000 2.19514 A48 2.11876 0.00000 0.00001 -0.00002 -0.00001 2.11875 A49 1.95043 -0.00001 0.00004 -0.00003 0.00000 1.95043 A50 2.10225 0.00000 -0.00003 0.00002 -0.00001 2.10224 A51 2.23037 0.00000 -0.00001 0.00001 0.00001 2.23037 A52 1.99974 0.00000 -0.00003 0.00002 -0.00000 1.99974 A53 2.09755 -0.00001 0.00002 -0.00003 -0.00001 2.09754 A54 2.18579 0.00000 0.00000 0.00001 0.00002 2.18580 A55 2.12114 0.00000 -0.00000 0.00000 0.00000 2.12114 A56 2.07932 0.00000 -0.00000 0.00001 0.00000 2.07932 A57 2.08272 -0.00000 0.00001 -0.00001 -0.00000 2.08272 A58 2.10403 0.00000 -0.00000 0.00000 -0.00000 2.10403 A59 2.10722 -0.00000 0.00002 -0.00001 0.00001 2.10723 A60 2.07187 -0.00000 -0.00002 0.00001 -0.00001 2.07186 A61 2.08783 0.00000 -0.00001 0.00002 0.00001 2.08783 A62 2.10177 -0.00000 -0.00001 0.00000 -0.00000 2.10177 A63 2.09358 -0.00000 0.00002 -0.00002 -0.00000 2.09358 A64 2.09975 -0.00000 0.00002 -0.00003 -0.00000 2.09975 A65 2.09091 0.00000 -0.00001 0.00002 0.00000 2.09091 A66 2.09252 0.00000 -0.00001 0.00001 0.00000 2.09253 A67 2.08718 0.00000 -0.00002 0.00002 0.00000 2.08718 A68 2.09316 -0.00000 0.00002 -0.00002 -0.00000 2.09316 A69 2.10285 -0.00000 -0.00000 0.00000 -0.00000 2.10285 A70 2.10485 -0.00000 0.00001 -0.00001 0.00000 2.10485 A71 2.07871 -0.00000 0.00001 -0.00001 0.00000 2.07871 A72 2.09962 0.00000 -0.00002 0.00002 -0.00000 2.09962 A73 3.14147 -0.00000 -0.00001 -0.00000 -0.00001 3.14146 A74 3.14188 -0.00003 -0.00002 -0.00040 -0.00043 3.14145 D1 -0.00762 0.00000 0.00009 -0.00002 0.00008 -0.00754 D2 3.07677 0.00000 0.00015 -0.00006 0.00008 3.07685 D3 0.00059 -0.00000 -0.00012 0.00004 -0.00008 0.00051 D4 3.12567 0.00000 -0.00004 0.00006 0.00003 3.12569 D5 -2.87913 -0.00001 0.00031 -0.00040 -0.00009 -2.87922 D6 -0.81535 -0.00001 0.00032 -0.00047 -0.00015 -0.81550 D7 1.29018 -0.00000 0.00047 -0.00042 0.00005 1.29022 D8 0.00355 0.00000 0.00001 0.00012 0.00012 0.00367 D9 3.13622 -0.00000 0.00002 -0.00005 -0.00003 3.13619 D10 -0.01113 -0.00000 0.00000 -0.00005 -0.00004 -0.01117 D11 3.13004 -0.00000 0.00005 -0.00010 -0.00005 3.12999 D12 -0.01200 0.00000 0.00001 0.00010 0.00011 -0.01190 D13 -3.02823 0.00000 0.00008 0.00010 0.00018 -3.02806 D14 0.00522 -0.00001 -0.00001 -0.00013 -0.00015 0.00507 D15 -3.12762 -0.00000 -0.00003 0.00003 0.00000 -3.12762 D16 0.01534 -0.00000 -0.00001 -0.00003 -0.00004 0.01530 D17 -3.12585 -0.00000 -0.00006 0.00002 -0.00003 -3.12588 D18 3.01869 -0.00000 -0.00008 -0.00004 -0.00012 3.01857 D19 -0.12250 -0.00000 -0.00012 0.00001 -0.00011 -0.12261 D20 1.75229 -0.00000 0.00008 -0.00011 -0.00004 1.75225 D21 -0.35763 0.00000 0.00003 -0.00005 -0.00002 -0.35765 D22 -2.44611 -0.00000 0.00007 -0.00010 -0.00003 -2.44614 D23 -1.23770 -0.00000 0.00015 -0.00011 0.00005 -1.23765 D24 2.93557 0.00000 0.00011 -0.00004 0.00006 2.93563 D25 0.84709 -0.00000 0.00015 -0.00009 0.00006 0.84715 D26 0.01277 -0.00000 -0.00004 -0.00001 -0.00005 0.01272 D27 -3.07445 -0.00000 -0.00009 0.00004 -0.00005 -3.07451 D28 -0.01255 -0.00000 -0.00006 0.00004 -0.00002 -0.01257 D29 -3.13973 -0.00000 -0.00002 -0.00001 -0.00003 -3.13976 D30 1.20832 -0.00000 -0.00015 -0.00007 -0.00023 1.20810 D31 -0.88784 -0.00001 -0.00020 -0.00006 -0.00026 -0.88811 D32 -2.95119 -0.00000 -0.00034 0.00003 -0.00031 -2.95150 D33 -2.99387 0.00000 -0.00015 -0.00007 -0.00021 -2.99409 D34 1.19315 -0.00000 -0.00019 -0.00006 -0.00025 1.19289 D35 -0.87020 -0.00000 -0.00033 0.00003 -0.00030 -0.87050 D36 -0.89319 0.00000 -0.00019 -0.00002 -0.00021 -0.89340 D37 -2.98935 -0.00000 -0.00024 -0.00001 -0.00025 -2.98960 D38 1.23049 0.00000 -0.00038 0.00009 -0.00030 1.23019 D39 -0.08382 -0.00000 0.00001 -0.00017 -0.00017 -0.08399 D40 -3.11888 -0.00000 -0.00005 0.00001 -0.00005 -3.11892 D41 1.93307 0.00001 0.00001 -0.00014 -0.00014 1.93293 D42 -1.10199 0.00001 -0.00005 0.00004 -0.00002 -1.10201 D43 -2.24060 -0.00001 0.00001 -0.00026 -0.00025 -2.24084 D44 1.00753 -0.00000 -0.00005 -0.00008 -0.00013 1.00741 D45 0.13609 0.00000 0.00012 0.00009 0.00021 0.13630 D46 -3.00895 0.00000 0.00002 0.00007 0.00010 -3.00886 D47 -1.90924 -0.00001 0.00027 -0.00001 0.00026 -1.90898 D48 1.22890 -0.00001 0.00017 -0.00003 0.00014 1.22904 D49 2.28930 0.00001 0.00021 0.00014 0.00035 2.28965 D50 -0.85574 0.00001 0.00012 0.00011 0.00023 -0.85551 D51 -3.06488 0.00000 -0.00011 0.00016 0.00005 -3.06483 D52 0.01073 0.00000 0.00009 -0.00005 0.00004 0.01077 D53 -0.02637 -0.00000 -0.00005 -0.00003 -0.00008 -0.02644 D54 3.04925 -0.00001 0.00015 -0.00023 -0.00008 3.04917 D55 0.02194 -0.00000 0.00011 -0.00011 -0.00001 0.02194 D56 3.11064 -0.00000 0.00017 -0.00023 -0.00006 3.11058 D57 -3.01412 0.00000 0.00004 0.00007 0.00011 -3.01400 D58 0.07458 -0.00000 0.00010 -0.00004 0.00006 0.07464 D59 3.13696 0.00000 0.00005 -0.00006 -0.00000 3.13695 D60 -0.05256 0.00000 -0.00002 0.00008 0.00006 -0.05250 D61 0.05905 0.00001 -0.00014 0.00014 0.00000 0.05906 D62 -3.13046 0.00000 -0.00021 0.00027 0.00007 -3.13040 D63 -3.10503 -0.00000 -0.00003 0.00008 0.00004 -3.10498 D64 0.08502 -0.00000 -0.00007 0.00003 -0.00003 0.08499 D65 0.08515 -0.00000 0.00004 -0.00006 -0.00002 0.08513 D66 -3.00799 -0.00000 0.00001 -0.00011 -0.00010 -3.00809 D67 -0.03721 -0.00000 0.00000 -0.00000 0.00000 -0.03721 D68 3.05357 0.00000 0.00004 0.00005 0.00008 3.05365 D69 3.04519 -0.00000 -0.00002 -0.00006 -0.00008 3.04512 D70 -0.04227 0.00000 -0.00008 0.00006 -0.00002 -0.04228 D71 0.06779 0.00000 -0.00030 0.00010 -0.00020 0.06759 D72 -3.13561 -0.00000 -0.00024 0.00005 -0.00019 -3.13580 D73 -3.07041 0.00000 -0.00021 0.00012 -0.00009 -3.07049 D74 0.00938 -0.00000 -0.00015 0.00007 -0.00008 0.00930 D75 0.00664 0.00000 0.00013 -0.00005 0.00008 0.00672 D76 3.13298 0.00000 0.00009 0.00000 0.00009 3.13307 D77 -3.11693 -0.00000 0.00004 -0.00008 -0.00004 -3.11698 D78 0.00940 -0.00000 -0.00000 -0.00003 -0.00003 0.00938 D79 -2.97793 -0.00001 -0.00019 -0.00031 -0.00050 -2.97843 D80 0.16107 -0.00001 -0.00022 -0.00027 -0.00049 0.16058 D81 0.17972 -0.00001 -0.00015 -0.00036 -0.00052 0.17920 D82 -2.96447 -0.00001 -0.00018 -0.00033 -0.00051 -2.96498 D83 -3.13914 0.00000 -0.00003 0.00002 -0.00001 -3.13916 D84 0.01565 -0.00000 -0.00005 0.00000 -0.00005 0.01560 D85 0.00505 -0.00000 -0.00001 -0.00001 -0.00002 0.00502 D86 -3.12334 -0.00000 -0.00003 -0.00003 -0.00006 -3.12340 D87 3.13931 -0.00000 0.00003 -0.00002 0.00002 3.13933 D88 0.00003 -0.00000 0.00004 -0.00004 -0.00000 0.00003 D89 -0.00481 0.00000 0.00001 0.00002 0.00003 -0.00479 D90 3.13909 -0.00000 0.00002 -0.00001 0.00001 3.13910 D91 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D92 -3.13896 0.00000 -0.00000 -0.00000 -0.00001 -3.13896 D93 3.12685 0.00000 0.00002 0.00001 0.00003 3.12689 D94 -0.01030 0.00000 0.00002 0.00001 0.00003 -0.01027 D95 -0.00174 0.00000 0.00001 0.00002 0.00002 -0.00172 D96 -3.14140 0.00000 0.00001 0.00002 0.00003 -3.14136 D97 3.13544 0.00000 0.00001 0.00002 0.00003 3.13546 D98 -0.00422 0.00000 0.00002 0.00002 0.00004 -0.00418 D99 0.00198 -0.00000 -0.00001 -0.00001 -0.00002 0.00195 D100 -3.14144 -0.00000 -0.00000 -0.00001 -0.00001 -3.14144 D101 -3.14156 -0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D102 -0.00179 -0.00000 -0.00001 -0.00001 -0.00002 -0.00180 D103 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D104 3.14059 0.00000 -0.00001 0.00002 0.00001 3.14060 D105 -3.13843 -0.00000 -0.00001 -0.00001 -0.00002 -3.13845 D106 0.00082 0.00000 -0.00002 0.00002 0.00000 0.00082 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001955 0.000006 NO RMS Displacement 0.000529 0.000004 NO Predicted change in Energy=-3.846796D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177078 5.331873 7.761453 2 9 0 -0.082776 7.411981 1.264683 3 9 0 2.978620 10.136154 4.857084 4 8 0 2.677851 5.905555 5.075760 5 1 0 1.728227 5.733566 5.015311 6 7 0 4.843358 6.192716 1.559276 7 7 0 4.822365 8.206107 2.592329 8 7 0 4.677327 7.207283 3.491161 9 7 0 1.865704 7.713904 8.779245 10 7 0 -0.060198 9.156081 15.987402 11 6 0 4.921213 7.545807 1.453385 12 6 0 4.680899 6.019002 2.857877 13 6 0 4.393797 7.492816 4.872427 14 6 0 2.886224 7.298088 5.170994 15 6 0 2.047090 8.088238 4.116390 16 6 0 1.299179 7.386732 3.167401 17 6 0 0.632130 8.099019 2.179395 18 6 0 0.640073 9.497227 2.148262 19 6 0 1.415665 10.176526 3.069460 20 6 0 2.119089 9.477906 4.012753 21 6 0 2.526652 7.828448 6.500098 22 6 0 2.179281 7.104645 7.625555 23 6 0 1.761143 5.490655 9.388669 24 6 0 1.640251 6.837163 9.765603 25 6 0 1.280002 7.312546 11.108425 26 6 0 1.226579 6.440698 12.205013 27 6 0 0.881311 6.910787 13.463154 28 6 0 0.585736 8.269909 13.637999 29 6 0 0.640137 9.151879 12.548804 30 6 0 0.986045 8.671315 11.295886 31 6 0 0.229574 8.758710 14.933639 32 1 0 5.062583 8.059513 0.512288 33 1 0 4.563549 5.081905 3.380985 34 1 0 1.270339 6.303906 3.139930 35 1 0 -0.002464 10.002708 1.426920 36 1 0 2.534103 8.905925 6.624702 37 1 0 1.605830 4.613438 10.003189 38 1 0 1.465904 5.388760 12.089259 39 1 0 0.842995 6.234718 14.310754 40 1 0 0.410295 10.202701 12.691116 41 1 0 1.030792 9.342953 10.445378 42 1 0 4.691004 8.521002 5.066250 43 1 0 4.960441 6.815138 5.515336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186224 0.000000 3 F 5.670886 5.449643 0.000000 4 O 2.791565 4.941122 4.246911 0.000000 5 H 2.811427 4.490436 4.579443 0.966964 0.000000 6 N 6.805667 5.083324 5.468408 4.139751 4.675365 7 N 6.479091 5.143315 3.500513 4.007357 4.643058 8 N 5.291862 5.259058 3.650978 2.864150 3.632088 9 N 2.609009 7.768937 4.742281 4.200656 4.255331 10 N 9.343244 14.825682 11.579247 11.710114 11.631804 11 C 7.226583 5.009333 4.697737 4.565600 5.115339 12 C 5.548543 5.212606 4.883188 2.990665 3.668006 13 C 4.234382 5.749962 2.998366 2.346320 3.196974 14 C 3.328568 4.907871 2.856869 1.411254 1.952670 15 C 4.571754 3.622966 2.368615 2.466243 2.540514 16 C 5.108666 2.351760 3.637977 2.781448 2.516309 17 C 6.418983 1.349003 4.101946 4.169555 3.852170 18 C 7.156848 2.377283 3.635210 5.061906 4.854811 19 C 6.787136 3.625639 2.374881 4.884624 4.860445 20 C 5.589786 4.082665 1.372945 3.768805 3.895893 21 C 2.818884 5.864480 2.868672 2.397732 2.688978 22 C 1.777974 6.758110 4.182515 2.861442 2.982731 23 C 1.687023 8.549309 6.602892 4.428734 4.380223 24 C 2.563337 8.692806 6.063674 4.892764 4.877596 25 C 3.991244 9.938124 7.066636 6.350328 6.310319 26 C 4.677410 11.061131 8.409406 7.295123 7.241789 27 C 6.056514 12.246769 9.426884 8.636344 8.571416 28 C 6.760046 12.421027 9.290492 9.125737 9.060303 29 C 6.314536 11.440334 8.099374 8.398649 8.344000 30 C 5.006260 10.166284 6.897411 7.014386 6.973294 31 C 8.183901 13.738690 10.535255 10.550467 10.477151 32 H 8.265383 5.240240 5.247151 5.581376 6.066726 33 H 4.994621 5.612159 5.498755 2.665805 3.336875 34 H 4.808899 2.564235 4.533539 2.426358 2.012959 35 H 8.166603 2.597044 4.546503 6.106126 5.839299 36 H 3.767428 6.148962 2.198985 3.379661 3.647387 37 H 2.422365 9.329776 7.672506 5.205608 5.113570 38 H 4.386218 11.120400 8.782393 7.136180 7.087203 39 H 6.744497 13.131754 10.447678 9.421261 9.350938 40 H 7.151787 11.772621 8.244561 9.033323 8.979315 41 H 4.960462 9.447425 5.970949 6.584930 6.557417 42 H 4.873857 6.202485 2.363202 3.300521 4.068223 43 H 3.871979 6.622561 3.923016 2.496154 3.444855 6 7 8 9 10 6 N 0.000000 7 N 2.263048 0.000000 8 N 2.188400 1.351513 0.000000 9 N 7.956657 6.874739 6.010467 0.000000 10 N 15.524085 14.288802 13.505480 7.599112 0.000000 11 C 1.359460 1.320212 2.080051 7.939308 15.448142 12 C 1.320203 2.207704 1.346504 6.772046 14.307470 13 C 3.587386 2.427201 1.438685 4.658686 12.089135 14 C 4.254025 3.350023 2.457262 3.772776 11.363460 15 C 4.236856 3.168408 2.843438 4.681372 12.103796 16 C 4.070988 3.662639 3.398368 5.649848 13.012722 17 C 4.664009 4.211895 4.345060 6.725180 13.865705 18 C 5.379061 4.399518 4.831837 6.975123 13.861045 19 C 5.468133 3.964317 4.430878 6.234475 13.041960 20 C 4.922770 3.307987 3.460112 5.088747 12.175594 21 C 5.696882 4.547921 3.750326 2.375812 9.922870 22 C 6.687950 5.790724 4.831561 1.341837 8.896299 23 C 8.443480 7.933159 6.799378 2.307633 7.765044 24 C 8.832837 7.965910 6.980647 1.338808 6.854174 25 C 10.253672 9.266644 8.341199 2.434998 5.385088 26 C 11.246079 10.413935 9.403538 3.710178 4.830690 27 C 12.566454 11.635489 10.674188 4.853147 3.507081 28 C 12.974500 11.830467 10.992207 5.055191 2.592725 29 C 12.132331 10.840522 10.105506 4.216558 3.509194 30 C 10.762151 9.522903 8.756865 2.832652 4.831144 31 C 14.378628 13.179797 12.374156 6.453303 1.162879 32 H 2.151552 2.098991 3.122244 8.870291 16.337824 33 H 2.151934 3.232585 2.131271 6.583844 14.032096 34 H 3.908618 4.066341 3.542178 5.843324 13.227350 35 H 6.165675 5.278724 5.828888 7.923721 14.585189 36 H 6.192956 4.688915 4.159071 2.551416 9.718700 37 H 9.180162 8.841619 7.653014 3.343421 7.695587 38 H 11.087565 10.459205 9.356685 4.064767 5.631804 39 H 13.364313 12.531690 11.520050 5.816487 3.487302 40 H 12.635264 11.199922 10.574462 4.859533 3.490312 41 H 10.169683 8.794249 8.137532 2.475252 5.651479 42 H 4.212244 2.497339 2.051085 4.734982 11.926810 43 H 4.006437 3.240036 2.081157 4.586750 11.846982 11 12 13 14 15 11 C 0.000000 12 C 2.088417 0.000000 13 C 3.459888 2.512562 0.000000 14 C 4.245370 3.194907 1.549141 0.000000 15 C 3.955554 3.578064 2.536366 1.562265 0.000000 16 C 4.010272 3.660945 3.534831 2.557529 1.397161 17 C 4.385130 4.602102 4.665839 3.830418 2.398787 18 C 4.755949 5.378650 5.052641 4.361000 2.799728 19 C 4.671322 5.290702 4.395709 3.855437 2.419857 20 C 4.258553 4.456527 3.139095 2.584884 1.395386 21 C 5.593131 4.602243 2.499638 1.475496 2.445309 22 C 6.768198 5.492492 3.554501 2.561652 3.646803 23 C 8.785126 7.173240 5.597854 4.724554 5.884398 24 C 8.964366 7.591548 5.652881 4.782816 5.800372 25 C 10.321465 9.017256 6.972509 6.150874 7.076629 26 C 11.422306 9.973921 8.056366 7.277840 8.295387 27 C 12.686946 11.300621 9.299296 8.539882 9.492493 28 C 12.953205 11.749382 9.588559 8.827619 9.634812 29 C 12.000642 10.957041 8.704551 7.931805 8.614898 30 C 10.659603 9.585755 7.366305 6.558257 7.280862 31 C 14.324799 13.158432 10.962264 10.222546 10.989349 32 H 1.081454 3.132277 4.447385 5.198062 4.699316 33 H 3.148711 1.079613 2.840019 3.305907 3.988913 34 H 4.208995 3.434043 3.764446 2.779336 2.177305 35 H 5.502695 6.312800 6.123576 5.447713 3.885758 36 H 5.855829 5.208841 2.919898 2.195995 2.682802 37 H 9.627549 7.904881 6.510629 5.674228 6.850062 38 H 11.389198 9.795500 8.067359 7.316094 8.437512 39 H 13.552223 12.080746 10.162333 9.425537 10.431224 40 H 12.397341 11.507996 9.183880 8.433222 8.981981 41 H 9.960976 9.052187 6.766874 5.953421 6.531712 42 H 3.749240 3.337217 1.087688 2.182595 2.842499 43 H 4.127332 2.788201 1.092550 2.157357 3.473535 16 17 18 19 20 16 C 0.000000 17 C 1.388692 0.000000 18 C 2.434595 1.398577 0.000000 19 C 2.793942 2.392108 1.382605 0.000000 20 C 2.399976 2.733786 2.379956 1.368458 0.000000 21 C 3.578920 4.725558 5.028169 4.303143 3.012259 22 C 4.552943 5.748314 6.172062 5.547753 4.323000 23 C 6.520176 7.749314 8.350624 7.874589 6.702744 24 C 6.629828 7.756233 8.130202 7.485995 6.348078 25 C 7.941393 8.986983 9.244829 8.534972 7.466017 26 C 9.087281 10.179215 10.527326 9.871701 8.782615 27 C 10.315215 11.348886 11.609248 10.907771 9.870779 28 C 10.531972 11.459973 11.555230 10.771165 9.821191 29 C 9.568741 10.422727 10.406274 9.566050 8.669357 30 C 8.235318 9.141290 9.191346 8.374026 7.414742 31 C 11.894147 12.777637 12.813266 12.007322 11.106452 32 H 4.654618 4.733891 4.929709 4.931621 4.788450 33 H 4.001744 5.099299 6.033932 5.996781 5.069452 34 H 1.083558 2.133628 3.402637 3.875987 3.399482 35 H 3.401012 2.143119 1.090274 2.176980 3.385696 36 H 3.973149 4.901975 4.896479 3.937649 2.705860 37 H 7.383304 8.620273 9.299675 8.891609 7.733809 38 H 9.144356 10.307575 10.788185 10.211856 9.076217 39 H 11.212027 12.275583 12.594100 11.926126 10.871775 40 H 9.971005 10.722452 10.568929 9.674074 8.874643 41 H 7.541072 8.368559 8.307743 7.432842 6.525432 42 H 4.049280 4.998647 5.087014 4.178011 2.939433 43 H 4.386839 5.613478 6.098883 5.463211 4.173891 21 22 23 24 25 21 C 0.000000 22 C 1.382466 0.000000 23 C 3.794091 2.426598 0.000000 24 C 3.525887 2.223039 1.403488 0.000000 25 C 4.801768 3.603097 2.551146 1.469333 0.000000 26 C 6.013493 4.724394 3.019955 2.505799 1.401954 27 C 7.213418 5.983299 4.403669 3.775353 2.421799 28 C 7.410242 6.328247 5.211779 4.261481 2.792364 29 C 6.472809 5.549641 4.964642 3.755576 2.422244 30 C 5.107199 4.165284 3.788779 2.476664 1.402785 31 C 8.790141 7.742440 6.616085 5.691305 4.222209 32 H 6.506781 7.734583 9.812680 9.941345 11.275815 33 H 4.628316 5.271868 6.641749 7.238090 8.687392 34 H 3.897856 4.646310 6.320523 6.657383 8.032084 35 H 6.071323 7.182051 9.319784 9.069334 10.129818 36 H 1.084683 2.090984 4.461060 3.865748 4.920914 37 H 4.843124 3.491146 1.082250 2.236646 2.934773 38 H 6.189991 4.835062 2.718590 2.743656 2.167383 39 H 8.147455 6.872722 5.061970 4.653703 3.406992 40 H 6.960226 6.195737 5.910526 4.625826 3.407975 41 H 4.482918 3.778948 4.060818 2.666930 2.150416 42 H 2.687000 3.855498 6.037417 5.850327 7.042952 43 H 2.814228 3.503097 5.195428 5.393413 6.713843 26 27 28 29 30 26 C 0.000000 27 C 1.386763 0.000000 28 C 2.410424 1.401838 0.000000 29 C 2.795104 2.432426 1.402561 0.000000 30 C 2.420747 2.794187 2.409745 1.385785 0.000000 31 C 3.716530 2.449879 1.429846 2.451649 3.716603 32 H 12.411901 13.657508 13.869778 12.869694 11.544628 33 H 9.531273 10.888242 11.453939 10.770644 9.398301 34 H 9.066221 10.348362 10.702491 9.850636 8.497357 35 H 11.417781 12.458409 12.347430 11.172876 10.007309 36 H 6.239137 7.312778 7.306640 6.224354 4.926610 37 H 2.886302 4.215934 5.255685 5.292463 4.303668 38 H 1.085012 2.132112 3.387376 3.879966 3.410993 39 H 2.150281 1.084879 2.158885 3.414008 3.879033 40 H 3.880113 3.413883 2.159410 1.085037 2.150185 41 H 3.399666 3.878756 3.397401 2.147912 1.084649 42 H 8.203160 9.360264 9.507426 8.532065 7.249667 43 H 7.670313 8.933994 9.339810 8.578756 7.256443 31 32 33 34 35 31 C 0.000000 32 H 15.225710 0.000000 33 H 12.875017 4.164685 0.000000 34 H 12.091354 4.936373 3.520885 0.000000 35 H 13.565870 5.501569 6.991505 4.270312 0.000000 36 H 8.623860 6.668675 5.409573 4.528934 5.886768 37 H 6.586858 10.672477 7.267816 7.076338 10.255887 38 H 4.579910 12.413512 9.247898 8.998124 11.710256 39 H 2.671106 14.544155 11.603075 11.179209 13.450119 40 H 2.673328 13.212149 11.408357 10.352074 11.273529 41 H 4.596497 10.796704 8.974550 7.915981 9.101399 42 H 10.831723 4.592343 3.831938 4.508567 6.121178 43 H 10.717416 5.156491 2.777963 4.418232 7.176780 36 37 38 39 40 36 H 0.000000 37 H 5.540876 0.000000 38 H 6.585809 2.229886 0.000000 39 H 8.310871 4.665359 2.457376 0.000000 40 H 6.556948 6.316178 4.964934 4.307592 0.000000 41 H 4.128983 4.784820 4.304336 4.963620 2.483450 42 H 2.688710 7.011470 8.338757 10.271081 8.904558 43 H 3.389571 6.020109 7.580422 9.728803 9.147197 41 42 43 41 H 0.000000 42 H 6.558030 0.000000 43 H 6.792444 1.784445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396812 0.0578469 0.0549956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4051762325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3603824648 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000180 -0.000081 -0.000015 Rot= 1.000000 0.000001 -0.000000 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3195 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2315 24. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810509 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.000004114 0.000009912 -0.000013999 2 9 -0.000005212 0.000003763 0.000001781 3 9 -0.000005006 0.000000431 0.000000994 4 8 0.000016336 0.000027248 -0.000012201 5 1 -0.000018502 -0.000003454 0.000009401 6 7 -0.000008509 0.000002297 0.000004572 7 7 -0.000011979 0.000004770 0.000006942 8 7 0.000003057 0.000010362 0.000004059 9 7 -0.000008011 -0.000008848 0.000003828 10 7 0.000000246 -0.000004323 -0.000007422 11 6 0.000009789 -0.000014684 0.000005596 12 6 0.000005294 0.000001077 -0.000012162 13 6 0.000013547 0.000008415 -0.000006746 14 6 -0.000006486 -0.000043669 0.000010507 15 6 -0.000005419 0.000031465 -0.000019040 16 6 -0.000011712 -0.000020506 -0.000000250 17 6 0.000015408 0.000009514 0.000010568 18 6 -0.000003283 -0.000004550 -0.000004383 19 6 -0.000009305 -0.000003389 -0.000009493 20 6 0.000011458 -0.000011970 0.000011568 21 6 0.000002443 0.000009240 0.000005166 22 6 0.000001760 -0.000006563 0.000001695 23 6 -0.000001076 -0.000003985 0.000016810 24 6 0.000004011 0.000004239 -0.000014693 25 6 0.000003735 -0.000003352 -0.000002239 26 6 -0.000006406 0.000005316 0.000010271 27 6 0.000004442 -0.000004327 -0.000012696 28 6 -0.000002768 0.000002201 0.000000369 29 6 0.000002865 -0.000010322 -0.000003595 30 6 0.000000627 0.000009423 0.000006780 31 6 0.000002413 0.000004286 0.000011001 32 1 -0.000001248 0.000000676 0.000000531 33 1 -0.000000296 -0.000002840 -0.000005038 34 1 0.000005015 0.000001077 -0.000001544 35 1 0.000001848 0.000004255 0.000000420 36 1 -0.000001039 -0.000000250 -0.000000351 37 1 0.000002730 0.000001032 -0.000001360 38 1 -0.000000414 -0.000002909 0.000000062 39 1 0.000000137 -0.000001749 0.000002637 40 1 -0.000000627 0.000001904 0.000001195 41 1 0.000000845 -0.000001371 0.000000122 42 1 -0.000004521 0.000002967 0.000002325 43 1 -0.000000303 -0.000002808 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043669 RMS 0.000008926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022661 RMS 0.000004312 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= -3.96D-08 DEPred=-3.85D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.64D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00292 0.00532 0.00942 0.01149 0.01159 Eigenvalues --- 0.01299 0.01507 0.01562 0.01692 0.01792 Eigenvalues --- 0.01814 0.01832 0.02007 0.02029 0.02061 Eigenvalues --- 0.02066 0.02118 0.02123 0.02130 0.02157 Eigenvalues --- 0.02165 0.02166 0.02194 0.02200 0.02205 Eigenvalues --- 0.02214 0.02249 0.02294 0.02368 0.02405 Eigenvalues --- 0.02453 0.02502 0.02551 0.03220 0.03925 Eigenvalues --- 0.05497 0.05521 0.06467 0.06599 0.07500 Eigenvalues --- 0.07925 0.08407 0.09243 0.12374 0.12864 Eigenvalues --- 0.15720 0.15854 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16037 0.16049 0.16095 Eigenvalues --- 0.16200 0.16656 0.20682 0.22041 0.22366 Eigenvalues --- 0.22955 0.23012 0.23411 0.23641 0.23712 Eigenvalues --- 0.23953 0.24043 0.24787 0.24963 0.24986 Eigenvalues --- 0.25050 0.25089 0.25493 0.25893 0.26244 Eigenvalues --- 0.26900 0.28725 0.30572 0.33180 0.34366 Eigenvalues --- 0.34425 0.34863 0.34894 0.35257 0.35303 Eigenvalues --- 0.35318 0.35372 0.35397 0.35534 0.35733 Eigenvalues --- 0.35768 0.35905 0.36180 0.36405 0.39392 Eigenvalues --- 0.40447 0.41047 0.41571 0.41830 0.42321 Eigenvalues --- 0.43305 0.44120 0.44436 0.45362 0.45516 Eigenvalues --- 0.46418 0.46510 0.46782 0.47061 0.48146 Eigenvalues --- 0.48842 0.49626 0.51463 0.52216 0.53247 Eigenvalues --- 0.53851 0.54095 0.54600 0.55978 0.56569 Eigenvalues --- 0.60157 0.67459 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.30171623D-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: 2.70767 -1.23108 -0.43899 -0.03760 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00127855 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35988 -0.00001 -0.00002 -0.00003 -0.00006 3.35983 R2 3.18801 0.00001 -0.00005 0.00004 -0.00001 3.18800 R3 2.54925 -0.00000 0.00001 0.00001 0.00001 2.54926 R4 2.59449 -0.00000 -0.00004 -0.00001 -0.00005 2.59444 R5 1.82730 0.00002 0.00003 0.00001 0.00004 1.82734 R6 2.66688 -0.00002 0.00003 -0.00006 -0.00003 2.66685 R7 2.56901 -0.00001 0.00001 -0.00002 -0.00001 2.56900 R8 2.49482 -0.00001 0.00001 -0.00001 -0.00000 2.49482 R9 2.55399 -0.00001 0.00001 -0.00001 -0.00000 2.55399 R10 2.49484 0.00000 -0.00001 0.00001 0.00000 2.49484 R11 2.54452 0.00001 0.00000 0.00001 0.00001 2.54454 R12 2.71872 -0.00001 -0.00002 0.00001 -0.00001 2.71871 R13 2.53570 -0.00000 0.00002 -0.00001 0.00002 2.53572 R14 2.52998 -0.00001 -0.00003 0.00001 -0.00002 2.52996 R15 2.19752 -0.00001 -0.00001 -0.00000 -0.00001 2.19752 R16 2.04365 -0.00000 0.00000 -0.00000 0.00000 2.04365 R17 2.04017 0.00000 0.00001 -0.00001 0.00000 2.04018 R18 2.92745 0.00001 0.00009 0.00002 0.00011 2.92756 R19 2.05543 0.00000 0.00004 -0.00001 0.00002 2.05546 R20 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R21 2.95225 0.00001 -0.00012 0.00008 -0.00004 2.95221 R22 2.78828 0.00000 -0.00002 0.00000 -0.00002 2.78826 R23 2.64025 0.00000 -0.00001 0.00000 -0.00001 2.64024 R24 2.63690 -0.00001 -0.00002 -0.00002 -0.00003 2.63687 R25 2.62425 -0.00000 0.00003 -0.00001 0.00002 2.62426 R26 2.04763 -0.00000 0.00001 -0.00001 0.00000 2.04763 R27 2.64293 -0.00000 -0.00005 0.00001 -0.00004 2.64289 R28 2.61275 -0.00001 0.00000 -0.00001 -0.00001 2.61274 R29 2.06032 0.00000 0.00001 -0.00001 0.00000 2.06032 R30 2.58601 0.00001 0.00003 0.00000 0.00003 2.58604 R31 2.61248 -0.00000 -0.00005 0.00002 -0.00003 2.61245 R32 2.04975 -0.00000 0.00001 -0.00001 0.00000 2.04976 R33 2.65221 0.00000 0.00004 -0.00001 0.00003 2.65224 R34 2.04516 -0.00000 0.00000 -0.00001 -0.00000 2.04515 R35 2.77664 0.00001 -0.00002 0.00003 0.00000 2.77664 R36 2.64931 0.00000 -0.00000 0.00001 0.00001 2.64932 R37 2.65088 0.00001 0.00000 0.00001 0.00001 2.65089 R38 2.62060 -0.00001 -0.00000 -0.00001 -0.00001 2.62059 R39 2.05037 0.00000 0.00001 -0.00000 0.00000 2.05038 R40 2.64909 0.00000 -0.00001 0.00000 -0.00000 2.64909 R41 2.05012 0.00000 0.00001 0.00000 0.00001 2.05013 R42 2.65046 -0.00000 -0.00001 -0.00000 -0.00001 2.65045 R43 2.70202 0.00000 0.00002 -0.00000 0.00002 2.70204 R44 2.61875 -0.00000 0.00000 -0.00001 -0.00000 2.61875 R45 2.05042 0.00000 0.00000 0.00000 0.00001 2.05043 R46 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 A1 1.55098 -0.00000 -0.00001 0.00001 0.00001 1.55099 A2 1.90152 -0.00000 -0.00007 0.00002 -0.00005 1.90147 A3 1.78711 -0.00000 -0.00000 -0.00001 -0.00001 1.78710 A4 1.78457 -0.00001 -0.00002 0.00001 -0.00000 1.78457 A5 1.91679 -0.00000 0.00002 -0.00003 -0.00001 1.91678 A6 2.10946 -0.00000 -0.00001 0.00001 -0.00000 2.10945 A7 2.24877 0.00000 -0.00003 0.00001 -0.00002 2.24875 A8 1.95568 0.00000 -0.00001 0.00001 0.00001 1.95569 A9 2.01122 0.00001 0.00001 0.00000 0.00001 2.01123 A10 2.15084 -0.00000 -0.00002 0.00000 -0.00002 2.15082 A11 2.12110 -0.00000 0.00001 0.00000 0.00001 2.12110 A12 1.92498 0.00000 -0.00001 0.00002 0.00001 1.92499 A13 2.21955 -0.00001 0.00001 -0.00004 -0.00003 2.21952 A14 2.13865 0.00000 0.00001 0.00001 0.00002 2.13867 A15 1.93037 0.00000 -0.00001 0.00003 0.00002 1.93039 A16 1.88057 0.00000 0.00002 0.00001 0.00003 1.88060 A17 1.91734 -0.00000 -0.00002 0.00001 -0.00002 1.91732 A18 1.92879 -0.00001 -0.00006 -0.00002 -0.00008 1.92871 A19 1.88951 0.00000 0.00007 -0.00003 0.00004 1.88955 A20 1.91746 0.00000 0.00000 0.00001 0.00001 1.91747 A21 1.82835 0.00001 0.00008 0.00002 0.00009 1.82844 A22 1.95433 -0.00000 0.00009 -0.00008 0.00001 1.95434 A23 1.96003 -0.00000 -0.00011 0.00004 -0.00007 1.95996 A24 1.90608 -0.00001 -0.00020 0.00002 -0.00018 1.90590 A25 1.94505 -0.00001 -0.00030 0.00004 -0.00025 1.94480 A26 1.87065 0.00001 0.00041 -0.00003 0.00038 1.87103 A27 2.08529 -0.00001 0.00010 -0.00011 -0.00001 2.08527 A28 2.12483 -0.00000 -0.00011 0.00007 -0.00004 2.12479 A29 2.06827 0.00001 -0.00001 0.00005 0.00004 2.06832 A30 2.07470 -0.00001 -0.00001 -0.00003 -0.00004 2.07466 A31 2.13320 0.00000 0.00002 -0.00003 -0.00001 2.13320 A32 2.07345 0.00001 -0.00001 0.00005 0.00004 2.07349 A33 2.06662 0.00000 -0.00002 0.00000 -0.00001 2.06660 A34 2.09102 -0.00001 -0.00000 -0.00002 -0.00002 2.09100 A35 2.12456 0.00001 0.00003 0.00001 0.00004 2.12460 A36 2.07093 -0.00000 -0.00002 -0.00001 -0.00003 2.07090 A37 2.06563 0.00001 0.00004 0.00002 0.00006 2.06569 A38 2.14555 -0.00000 -0.00001 -0.00001 -0.00002 2.14552 A39 2.09070 0.00000 0.00001 0.00003 0.00003 2.09073 A40 2.05342 0.00000 -0.00005 0.00006 0.00001 2.05343 A41 2.09550 0.00000 0.00004 -0.00001 0.00003 2.09553 A42 2.13305 -0.00000 -0.00000 -0.00004 -0.00004 2.13301 A43 2.22228 -0.00001 -0.00003 -0.00004 -0.00007 2.22221 A44 2.04751 0.00000 0.00005 0.00002 0.00007 2.04758 A45 2.01339 0.00000 -0.00003 0.00003 0.00000 2.01339 A46 1.96786 0.00000 0.00001 -0.00001 0.00001 1.96787 A47 2.19514 -0.00000 0.00002 -0.00003 -0.00001 2.19513 A48 2.11875 0.00000 -0.00003 0.00003 0.00000 2.11876 A49 1.95043 -0.00001 0.00002 -0.00002 -0.00000 1.95043 A50 2.10224 0.00000 -0.00003 0.00000 -0.00003 2.10222 A51 2.23037 0.00000 0.00001 0.00002 0.00003 2.23040 A52 1.99974 0.00000 -0.00002 -0.00000 -0.00002 1.99972 A53 2.09754 -0.00000 -0.00002 0.00000 -0.00002 2.09753 A54 2.18580 0.00000 0.00004 -0.00000 0.00004 2.18584 A55 2.12114 0.00000 -0.00000 0.00001 0.00001 2.12115 A56 2.07932 0.00000 0.00001 0.00000 0.00001 2.07933 A57 2.08272 -0.00000 -0.00001 -0.00002 -0.00002 2.08270 A58 2.10403 0.00000 -0.00000 0.00001 0.00001 2.10404 A59 2.10723 -0.00000 0.00003 -0.00000 0.00002 2.10725 A60 2.07186 -0.00000 -0.00002 -0.00001 -0.00003 2.07182 A61 2.08783 0.00000 0.00001 -0.00000 0.00001 2.08784 A62 2.10177 0.00000 -0.00001 0.00001 -0.00001 2.10176 A63 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A64 2.09975 -0.00000 -0.00000 -0.00001 -0.00001 2.09974 A65 2.09091 0.00000 0.00000 0.00000 0.00001 2.09091 A66 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A67 2.08718 0.00000 -0.00000 0.00001 0.00001 2.08718 A68 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.10285 -0.00000 -0.00000 -0.00000 -0.00001 2.10284 A70 2.10485 -0.00000 0.00001 0.00000 0.00001 2.10486 A71 2.07871 -0.00000 0.00001 -0.00001 0.00000 2.07872 A72 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A73 3.14146 -0.00000 -0.00002 0.00001 -0.00001 3.14145 A74 3.14145 -0.00000 -0.00002 -0.00003 -0.00005 3.14140 D1 -0.00754 -0.00000 0.00008 -0.00008 -0.00000 -0.00755 D2 3.07685 -0.00000 0.00014 -0.00009 0.00005 3.07690 D3 0.00051 0.00000 -0.00009 0.00007 -0.00002 0.00049 D4 3.12569 0.00000 0.00009 0.00006 0.00015 3.12584 D5 -2.87922 -0.00001 0.00001 -0.00043 -0.00041 -2.87964 D6 -0.81550 -0.00001 -0.00013 -0.00044 -0.00057 -0.81607 D7 1.29022 -0.00000 0.00039 -0.00051 -0.00012 1.29010 D8 0.00367 -0.00000 0.00031 -0.00047 -0.00016 0.00352 D9 3.13619 0.00000 -0.00006 0.00007 0.00001 3.13620 D10 -0.01117 0.00000 -0.00014 0.00022 0.00008 -0.01110 D11 3.12999 0.00000 -0.00010 0.00015 0.00005 3.13004 D12 -0.01190 -0.00000 0.00022 -0.00033 -0.00010 -0.01200 D13 -3.02806 -0.00000 0.00041 -0.00027 0.00014 -3.02792 D14 0.00507 0.00001 -0.00034 0.00050 0.00016 0.00524 D15 -3.12762 -0.00000 0.00003 -0.00003 0.00000 -3.12761 D16 0.01530 0.00000 -0.00005 0.00006 0.00001 0.01532 D17 -3.12588 0.00000 -0.00009 0.00013 0.00004 -3.12584 D18 3.01857 -0.00000 -0.00025 0.00000 -0.00025 3.01832 D19 -0.12261 0.00000 -0.00029 0.00007 -0.00022 -0.12283 D20 1.75225 -0.00000 -0.00011 -0.00011 -0.00021 1.75204 D21 -0.35765 0.00000 -0.00004 -0.00010 -0.00014 -0.35779 D22 -2.44614 -0.00000 -0.00004 -0.00012 -0.00016 -2.44630 D23 -1.23765 -0.00000 0.00011 -0.00004 0.00008 -1.23757 D24 2.93563 0.00000 0.00018 -0.00003 0.00014 2.93578 D25 0.84715 -0.00000 0.00018 -0.00005 0.00013 0.84727 D26 0.01272 0.00000 -0.00004 0.00007 0.00003 0.01275 D27 -3.07451 0.00000 -0.00011 0.00009 -0.00002 -3.07453 D28 -0.01257 -0.00000 -0.00002 -0.00002 -0.00004 -0.01261 D29 -3.13976 -0.00000 -0.00010 -0.00002 -0.00013 -3.13989 D30 1.20810 -0.00000 -0.00010 0.00004 -0.00006 1.20803 D31 -0.88811 0.00000 -0.00015 0.00011 -0.00003 -0.88814 D32 -2.95150 -0.00000 -0.00035 0.00012 -0.00023 -2.95173 D33 -2.99409 -0.00000 -0.00011 0.00005 -0.00007 -2.99416 D34 1.19289 0.00000 -0.00017 0.00013 -0.00004 1.19285 D35 -0.87050 0.00000 -0.00037 0.00013 -0.00024 -0.87074 D36 -0.89340 -0.00000 -0.00010 0.00003 -0.00008 -0.89348 D37 -2.98960 0.00000 -0.00015 0.00010 -0.00005 -2.98965 D38 1.23019 0.00000 -0.00036 0.00011 -0.00025 1.22994 D39 -0.08399 -0.00000 -0.00043 0.00005 -0.00038 -0.08437 D40 -3.11892 -0.00000 -0.00019 -0.00005 -0.00024 -3.11916 D41 1.93293 0.00000 -0.00040 0.00004 -0.00037 1.93256 D42 -1.10201 0.00000 -0.00016 -0.00007 -0.00023 -1.10224 D43 -2.24084 -0.00000 -0.00063 0.00008 -0.00055 -2.24140 D44 1.00741 -0.00000 -0.00039 -0.00002 -0.00041 1.00699 D45 0.13630 0.00000 0.00055 0.00004 0.00059 0.13689 D46 -3.00886 0.00000 0.00023 0.00008 0.00031 -3.00854 D47 -1.90898 -0.00000 0.00072 -0.00004 0.00068 -1.90830 D48 1.22904 -0.00000 0.00040 0.00001 0.00041 1.22946 D49 2.28965 0.00000 0.00088 -0.00006 0.00081 2.29046 D50 -0.85551 0.00000 0.00056 -0.00002 0.00054 -0.85497 D51 -3.06483 0.00000 0.00005 0.00003 0.00009 -3.06475 D52 0.01077 -0.00000 0.00010 -0.00003 0.00007 0.01084 D53 -0.02644 0.00000 -0.00019 0.00014 -0.00005 -0.02650 D54 3.04917 -0.00000 -0.00014 0.00007 -0.00007 3.04910 D55 0.02194 -0.00000 0.00001 -0.00018 -0.00016 0.02177 D56 3.11058 -0.00000 -0.00010 0.00002 -0.00008 3.11050 D57 -3.01400 -0.00000 0.00025 -0.00027 -0.00002 -3.01403 D58 0.07464 -0.00000 0.00014 -0.00008 0.00006 0.07470 D59 3.13695 0.00000 -0.00005 0.00010 0.00004 3.13700 D60 -0.05250 -0.00000 0.00016 -0.00009 0.00007 -0.05244 D61 0.05906 0.00000 -0.00010 0.00016 0.00006 0.05912 D62 -3.13040 0.00000 0.00011 -0.00003 0.00008 -3.13031 D63 -3.10498 -0.00000 0.00015 -0.00021 -0.00007 -3.10505 D64 0.08499 -0.00000 -0.00005 -0.00011 -0.00016 0.08483 D65 0.08513 -0.00000 -0.00007 -0.00002 -0.00009 0.08504 D66 -3.00809 -0.00000 -0.00026 0.00008 -0.00018 -3.00826 D67 -0.03721 0.00000 0.00001 0.00009 0.00010 -0.03711 D68 3.05365 0.00000 0.00021 -0.00002 0.00019 3.05384 D69 3.04512 0.00000 -0.00016 0.00016 0.00000 3.04512 D70 -0.04228 0.00000 -0.00005 -0.00004 -0.00008 -0.04237 D71 0.06759 0.00000 -0.00060 0.00013 -0.00047 0.06712 D72 -3.13580 0.00000 -0.00053 0.00011 -0.00042 -3.13622 D73 -3.07049 0.00000 -0.00029 0.00008 -0.00021 -3.07070 D74 0.00930 0.00000 -0.00022 0.00007 -0.00016 0.00914 D75 0.00672 0.00000 0.00008 -0.00004 0.00004 0.00676 D76 3.13307 0.00000 0.00017 -0.00004 0.00013 3.13320 D77 -3.11698 -0.00000 -0.00010 -0.00004 -0.00014 -3.11712 D78 0.00938 -0.00000 -0.00002 -0.00003 -0.00005 0.00933 D79 -2.97843 -0.00001 -0.00114 -0.00030 -0.00144 -2.97987 D80 0.16058 -0.00001 -0.00113 -0.00030 -0.00143 0.15915 D81 0.17920 -0.00001 -0.00123 -0.00030 -0.00154 0.17766 D82 -2.96498 -0.00001 -0.00122 -0.00031 -0.00153 -2.96651 D83 -3.13916 -0.00000 -0.00005 -0.00001 -0.00005 -3.13921 D84 0.01560 -0.00000 -0.00013 -0.00002 -0.00015 0.01545 D85 0.00502 -0.00000 -0.00006 -0.00000 -0.00006 0.00496 D86 -3.12340 -0.00000 -0.00015 -0.00001 -0.00016 -3.12356 D87 3.13933 0.00000 0.00005 0.00000 0.00006 3.13939 D88 0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00004 D89 -0.00479 0.00000 0.00007 -0.00000 0.00006 -0.00472 D90 3.13910 -0.00000 0.00003 -0.00001 0.00002 3.13912 D91 -0.00180 0.00000 0.00000 0.00001 0.00001 -0.00179 D92 -3.13896 -0.00000 -0.00002 -0.00000 -0.00002 -3.13898 D93 3.12689 0.00000 0.00009 0.00002 0.00011 3.12700 D94 -0.01027 0.00000 0.00007 0.00001 0.00008 -0.01020 D95 -0.00172 0.00000 0.00004 -0.00001 0.00003 -0.00169 D96 -3.14136 0.00000 0.00004 -0.00000 0.00003 -3.14133 D97 3.13546 0.00000 0.00007 -0.00000 0.00007 3.13553 D98 -0.00418 0.00000 0.00006 0.00001 0.00007 -0.00411 D99 0.00195 -0.00000 -0.00003 0.00001 -0.00003 0.00192 D100 -3.14144 -0.00000 -0.00002 0.00001 -0.00001 -3.14146 D101 -3.14159 -0.00000 -0.00003 -0.00000 -0.00003 3.14157 D102 -0.00180 -0.00000 -0.00001 -0.00000 -0.00001 -0.00182 D103 0.00133 -0.00000 -0.00002 0.00000 -0.00002 0.00131 D104 3.14060 0.00000 0.00002 0.00000 0.00002 3.14063 D105 -3.13845 -0.00000 -0.00004 0.00000 -0.00004 -3.13849 D106 0.00082 0.00000 0.00000 0.00000 0.00001 0.00083 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005586 0.000006 NO RMS Displacement 0.001278 0.000004 NO Predicted change in Energy=-3.644963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176928 5.332076 7.761415 2 9 0 -0.080858 7.411182 1.262336 3 9 0 2.976723 10.136407 4.857160 4 8 0 2.676989 5.905813 5.075864 5 1 0 1.727371 5.733679 5.015409 6 7 0 4.843909 6.192801 1.560311 7 7 0 4.821998 8.206406 2.592942 8 7 0 4.677054 7.207729 3.491950 9 7 0 1.864906 7.713973 8.779289 10 7 0 -0.058555 9.155745 15.988166 11 6 0 4.921472 7.545887 1.454180 12 6 0 4.681163 6.019314 2.858907 13 6 0 4.392798 7.493461 4.873020 14 6 0 2.885087 7.298381 5.170959 15 6 0 2.046465 8.088207 4.115737 16 6 0 1.299584 7.386407 3.166161 17 6 0 0.633108 8.098475 2.177599 18 6 0 0.640648 9.496663 2.146380 19 6 0 1.415233 10.176226 3.068226 20 6 0 2.118144 9.477877 4.012123 21 6 0 2.525194 7.828732 6.499967 22 6 0 2.178427 7.104819 7.625518 23 6 0 1.761340 5.490692 9.388732 24 6 0 1.640058 6.837168 9.765713 25 6 0 1.280126 7.312461 11.108655 26 6 0 1.225674 6.440306 12.204953 27 6 0 0.880791 6.910331 13.463216 28 6 0 0.586627 8.269700 13.638503 29 6 0 0.642013 9.151967 12.549604 30 6 0 0.987521 8.671467 11.296552 31 6 0 0.230904 8.758446 14.934295 32 1 0 5.062953 8.059428 0.513009 33 1 0 4.563946 5.082277 3.382155 34 1 0 1.271165 6.303570 3.138698 35 1 0 -0.001329 10.001953 1.424403 36 1 0 2.532086 8.906222 6.624505 37 1 0 1.606651 4.613399 10.003296 38 1 0 1.463798 5.388127 12.088881 39 1 0 0.841663 6.234004 14.310578 40 1 0 0.413251 10.202983 12.692247 41 1 0 1.033038 9.343352 10.446281 42 1 0 4.689564 8.521798 5.066786 43 1 0 4.959370 6.816091 5.516319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.187372 0.000000 3 F 5.670623 5.449625 0.000000 4 O 2.791312 4.941138 4.246834 0.000000 5 H 2.811394 4.491020 4.579295 0.966985 0.000000 6 N 6.804949 5.081984 5.468787 4.139688 4.675607 7 N 6.478526 5.142071 3.500947 4.007330 4.643215 8 N 5.291222 5.258355 3.651312 2.864266 3.632407 9 N 2.608996 7.770602 4.742089 4.200509 4.255264 10 N 9.343300 14.828826 11.579028 11.709979 11.631916 11 C 7.225974 5.007819 4.698205 4.565538 5.115539 12 C 5.547800 5.211831 4.883502 2.990735 3.668375 13 C 4.233733 5.749557 2.998447 2.346438 3.197125 14 C 3.328410 4.907839 2.856791 1.411239 1.952639 15 C 4.572117 3.622949 2.368588 2.466222 2.540676 16 C 5.109439 2.351762 3.637962 2.781432 2.516789 17 C 6.419918 1.349009 4.101920 4.169551 3.852640 18 C 7.157692 2.377254 3.635223 5.061893 4.855135 19 C 6.787635 3.625602 2.374894 4.884574 4.860574 20 C 5.590019 4.082667 1.372919 3.768752 3.895935 21 C 2.818835 5.865035 2.868459 2.397651 2.688807 22 C 1.777945 6.759314 4.182297 2.861279 2.982642 23 C 1.687019 8.551041 6.602648 4.428496 4.380200 24 C 2.563345 8.694738 6.063459 4.892579 4.877571 25 C 3.991264 9.940423 7.066420 6.350154 6.310327 26 C 4.677402 11.063024 8.409364 7.294924 7.241586 27 C 6.056516 12.248963 9.426806 8.636148 8.571269 28 C 6.760093 12.423853 9.290271 9.125589 9.060379 29 C 6.314609 11.443570 8.098993 8.398538 8.344267 30 C 5.006337 10.169328 6.897009 7.014279 6.973574 31 C 8.183961 13.741717 10.535034 10.550332 10.477258 32 H 8.264804 5.238368 5.247652 5.581265 6.066863 33 H 4.993813 5.611741 5.499013 2.665983 3.337364 34 H 4.809753 2.564275 4.533507 2.426348 2.013689 35 H 8.167635 2.597053 4.546503 6.106137 5.839682 36 H 3.767389 6.149429 2.198764 3.379607 3.647162 37 H 2.422342 9.331648 7.672250 5.205338 5.113572 38 H 4.386190 11.121727 8.782533 7.135983 7.086811 39 H 6.744475 13.133675 10.447695 9.421045 9.350667 40 H 7.151880 11.776297 8.244052 9.033243 8.979723 41 H 4.960577 9.450867 5.970353 6.584879 6.557912 42 H 4.873263 6.201954 2.363203 3.300593 4.068272 43 H 3.871013 6.622265 3.922994 2.496371 3.445047 6 7 8 9 10 6 N 0.000000 7 N 2.263054 0.000000 8 N 2.188413 1.351511 0.000000 9 N 7.956259 6.874429 6.010025 0.000000 10 N 15.523408 14.288215 13.504672 7.599100 0.000000 11 C 1.359456 1.320212 2.080048 7.939022 15.447624 12 C 1.320203 2.207701 1.346510 6.771565 14.306627 13 C 3.587375 2.427192 1.438679 4.658090 12.088185 14 C 4.253947 3.349971 2.457322 3.772735 11.363398 15 C 4.236562 3.168037 2.843299 4.682065 12.104765 16 C 4.070097 3.661746 3.397847 5.651025 13.014565 17 C 4.662991 4.210815 4.344473 6.726624 13.868237 18 C 5.378325 4.398621 4.831392 6.976551 13.863627 19 C 5.467842 3.963853 4.430687 6.235474 13.043707 20 C 4.922693 3.307801 3.460083 5.089337 12.176510 21 C 5.696746 4.547834 3.750241 2.375806 9.922835 22 C 6.687549 5.790405 4.831160 1.341846 8.896306 23 C 8.442711 7.932560 6.798650 2.307624 7.765125 24 C 8.832241 7.965438 6.980025 1.338797 6.854197 25 C 10.253051 9.266141 8.340520 2.434979 5.385109 26 C 11.245501 10.413618 9.403052 3.710259 4.830689 27 C 12.565838 11.635110 10.673621 4.853194 3.507083 28 C 12.973846 11.829912 10.991447 5.055175 2.592730 29 C 12.131659 10.839811 10.104589 4.216465 3.509205 30 C 10.761501 9.522202 8.755969 2.832528 4.831154 31 C 14.377962 13.179222 12.373367 6.453293 1.162875 32 H 2.151539 2.098996 3.122243 8.870075 16.337450 33 H 2.151920 3.232589 2.131289 6.583289 14.031114 34 H 3.907439 4.065348 3.541521 5.844487 13.229206 35 H 6.164774 5.277685 5.828354 7.925403 14.588438 36 H 6.192999 4.689024 4.159166 2.551407 9.718633 37 H 9.179234 8.840900 7.652159 3.343418 7.695745 38 H 11.087085 10.459115 9.356452 4.064954 5.631778 39 H 13.363719 12.531418 11.519595 5.816571 3.487300 40 H 12.634567 11.199078 10.573411 4.859394 3.490328 41 H 10.169030 8.793395 8.136489 2.475024 5.651484 42 H 4.212294 2.497382 2.051108 4.734337 11.925731 43 H 4.006472 3.240059 2.081142 4.585725 11.845385 11 12 13 14 15 11 C 0.000000 12 C 2.088404 0.000000 13 C 3.459872 2.512551 0.000000 14 C 4.245300 3.194916 1.549198 0.000000 15 C 3.955207 3.577929 2.536233 1.562244 0.000000 16 C 4.009288 3.660386 3.534515 2.557495 1.397157 17 C 4.383920 4.601504 4.665469 3.830374 2.398762 18 C 4.755010 5.378235 5.052327 4.360966 2.799720 19 C 4.670925 5.290560 4.395498 3.855378 2.419825 20 C 4.258441 4.456527 3.138965 2.584822 1.395370 21 C 5.593043 4.602121 2.499462 1.475486 2.445621 22 C 6.767885 5.492048 3.553974 2.561581 3.647333 23 C 8.784497 7.172407 5.597081 4.724422 5.884969 24 C 8.963902 7.590861 5.652145 4.782738 5.801077 25 C 10.320987 9.016519 6.971702 6.150799 7.077426 26 C 11.421925 9.973276 8.055871 7.277845 8.296066 27 C 12.686528 11.299916 9.298693 8.539866 9.493237 28 C 12.952704 11.748581 9.587658 8.827553 9.635723 29 C 12.000072 10.956179 8.703389 7.931682 8.615927 30 C 10.659043 9.584924 7.365146 6.558126 7.281872 31 C 14.324289 13.157608 10.961332 10.222486 10.990300 32 H 1.081455 3.132262 4.447373 5.197960 4.698901 33 H 3.148696 1.079615 2.840031 3.305980 3.988918 34 H 4.207814 3.433246 3.764081 2.779295 2.177298 35 H 5.501557 6.312285 6.123221 5.447694 3.885763 36 H 5.855932 5.208886 2.919904 2.196032 2.683076 37 H 9.626781 7.903892 6.509769 5.674065 6.850626 38 H 11.388956 9.795013 8.067226 7.316201 8.438067 39 H 13.551858 12.080092 10.161904 9.425557 10.431894 40 H 12.396708 11.507073 9.182517 8.433058 8.983106 41 H 9.960356 9.051314 6.765451 5.953236 6.532856 42 H 3.749282 3.337248 1.087700 2.182598 2.842264 43 H 4.127349 2.788206 1.092551 2.157435 3.473460 16 17 18 19 20 16 C 0.000000 17 C 1.388700 0.000000 18 C 2.434611 1.398556 0.000000 19 C 2.793931 2.392067 1.382602 0.000000 20 C 2.399987 2.733781 2.379988 1.368472 0.000000 21 C 3.579389 4.726057 5.028640 4.303439 3.012430 22 C 4.553847 5.749364 6.173057 5.548416 4.323386 23 C 6.521299 7.750734 8.351971 7.875457 6.703199 24 C 6.631113 7.757855 8.131787 7.487068 6.348678 25 C 7.942861 8.988893 9.246731 8.536269 7.466730 26 C 9.088472 10.180791 10.528935 9.872832 8.783269 27 C 10.316557 11.350691 11.611096 10.909056 9.871498 28 C 10.533682 11.462278 11.557563 10.772752 9.822038 29 C 9.570716 10.425374 10.408933 9.567837 8.670280 30 C 8.237233 9.143808 9.193852 8.375714 7.415626 31 C 11.895946 12.780087 12.815757 12.009010 11.107344 32 H 4.653506 4.732432 4.928522 4.931108 4.788288 33 H 4.001466 5.099009 6.033756 5.996771 5.069528 34 H 1.083559 2.133662 3.402659 3.875976 3.399482 35 H 3.401055 2.143138 1.090277 2.176964 3.385722 36 H 3.973542 4.902402 4.896913 3.937943 2.706045 37 H 7.384461 8.621779 9.301104 8.892518 7.734269 38 H 9.145219 10.308712 10.789392 10.212760 9.076797 39 H 11.213195 12.277171 12.595755 11.927304 10.872455 40 H 9.973213 10.725442 10.571939 9.676077 8.875640 41 H 7.543263 8.371425 8.310585 7.434746 6.526403 42 H 4.048882 4.998143 5.086536 4.177633 2.939150 43 H 4.386631 5.613208 6.098632 5.463018 4.173761 21 22 23 24 25 21 C 0.000000 22 C 1.382448 0.000000 23 C 3.794057 2.426580 0.000000 24 C 3.525870 2.223041 1.403503 0.000000 25 C 4.801742 3.603096 2.551185 1.469336 0.000000 26 C 6.013597 4.724462 3.019902 2.505815 1.401960 27 C 7.213484 5.983343 4.403652 3.775363 2.421804 28 C 7.410209 6.328251 5.211851 4.261499 2.792379 29 C 6.472668 5.549595 4.964770 3.755588 2.422252 30 C 5.107041 4.165229 3.788919 2.476677 1.402790 31 C 8.790109 7.742451 6.616171 5.691332 4.222234 32 H 6.506698 7.734311 9.812111 9.940959 11.275436 33 H 4.628204 5.271385 6.640811 7.237304 8.686540 34 H 3.898312 4.647223 6.321706 6.658688 8.033564 35 H 6.071866 7.183213 9.321427 9.071243 10.132137 36 H 1.084685 2.090970 4.461036 3.865732 4.920881 37 H 4.843077 3.491121 1.082247 2.236673 2.934855 38 H 6.190241 4.835218 2.718429 2.743702 2.167404 39 H 8.147581 6.872793 5.061905 4.653712 3.406998 40 H 6.960007 6.195660 5.910688 4.625837 3.407983 41 H 4.482633 3.778842 4.061013 2.666947 2.150421 42 H 2.686791 3.854964 6.036664 5.849562 7.042083 43 H 2.813933 3.502246 5.194195 5.392182 6.712484 26 27 28 29 30 26 C 0.000000 27 C 1.386756 0.000000 28 C 2.410421 1.401836 0.000000 29 C 2.795094 2.432413 1.402556 0.000000 30 C 2.420742 2.794177 2.409745 1.385783 0.000000 31 C 3.716536 2.449889 1.429855 2.451656 3.716613 32 H 12.411601 13.657187 13.869402 12.869265 11.544200 33 H 9.530481 10.887386 11.453009 10.769682 9.397381 34 H 9.067400 10.349696 10.704213 9.852632 8.499292 35 H 11.419769 12.460709 12.350329 11.176156 10.010361 36 H 6.239299 7.312887 7.306582 6.224112 4.926339 37 H 2.886179 4.215900 5.255827 5.292713 4.303923 38 H 1.085014 2.132087 3.387361 3.879959 3.411004 39 H 2.150274 1.084883 2.158885 3.413999 3.879027 40 H 3.880106 3.413875 2.159408 1.085041 2.150184 41 H 3.399664 3.878746 3.397396 2.147906 1.084648 42 H 8.202717 9.359679 9.506417 8.530671 7.248276 43 H 7.669389 8.932908 9.338294 8.576887 7.254592 31 32 33 34 35 31 C 0.000000 32 H 15.225335 0.000000 33 H 12.874059 4.164666 0.000000 34 H 12.093166 4.935073 3.520403 0.000000 35 H 13.568987 5.500091 6.991262 4.270373 0.000000 36 H 8.623798 6.668788 5.409606 4.529302 5.887264 37 H 6.587021 10.671770 7.266700 7.077565 10.257656 38 H 4.579896 12.413323 9.247245 8.998940 11.711749 39 H 2.671115 14.543878 11.602253 11.180349 13.452195 40 H 2.673334 13.211677 11.407353 10.354310 11.277260 41 H 4.596499 10.796229 8.973625 7.918191 9.104831 42 H 10.830668 4.592396 3.831979 4.508161 6.120645 43 H 10.715848 5.156523 2.777971 4.417988 7.176491 36 37 38 39 40 36 H 0.000000 37 H 5.540847 0.000000 38 H 6.586170 2.229412 0.000000 39 H 8.311077 4.665217 2.457335 0.000000 40 H 6.556565 6.316495 4.964930 4.307589 0.000000 41 H 4.128462 4.785157 4.304358 4.963614 2.483438 42 H 2.688676 7.010639 8.338781 10.270736 8.902858 43 H 3.389459 6.018765 7.580019 9.727966 9.145063 41 42 43 41 H 0.000000 42 H 6.556225 0.000000 43 H 6.790262 1.784464 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397693 0.0578408 0.0549917 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4175479091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3727522314 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000852 -0.000479 0.000162 Rot= 1.000000 0.000007 -0.000004 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3192 1000. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3217 1116. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810513 A.U. after 8 cycles NFock= 8 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 0.000001826 -0.000002704 -0.000006483 2 9 -0.000003763 0.000001661 -0.000001072 3 9 0.000004511 0.000016295 0.000007855 4 8 0.000005201 0.000019735 -0.000022531 5 1 -0.000001614 0.000000144 0.000005793 6 7 0.000010268 0.000001237 0.000013909 7 7 0.000008822 0.000002952 0.000004473 8 7 -0.000007684 0.000006882 0.000000248 9 7 -0.000005699 -0.000007331 -0.000002240 10 7 0.000000047 -0.000000235 0.000001076 11 6 -0.000013434 -0.000005902 -0.000002601 12 6 -0.000001429 -0.000003824 -0.000012146 13 6 0.000010837 -0.000001750 -0.000005393 14 6 0.000016164 -0.000028882 0.000008144 15 6 -0.000005397 0.000022598 -0.000012307 16 6 -0.000008991 -0.000010901 -0.000002431 17 6 0.000005560 -0.000004914 0.000008933 18 6 -0.000001830 0.000006536 -0.000002979 19 6 0.000004654 -0.000001446 0.000000200 20 6 -0.000017531 -0.000014526 -0.000005000 21 6 -0.000006202 0.000019227 0.000004353 22 6 -0.000002546 0.000002527 0.000007152 23 6 0.000002806 0.000000803 0.000019452 24 6 -0.000000142 -0.000001999 -0.000012074 25 6 0.000001566 -0.000005112 0.000000953 26 6 -0.000004091 0.000002724 0.000004914 27 6 0.000003001 -0.000006476 -0.000004854 28 6 -0.000002563 0.000005437 0.000007764 29 6 0.000001824 -0.000005488 -0.000004433 30 6 0.000002126 0.000006815 0.000005454 31 6 0.000002235 -0.000003514 -0.000003877 32 1 -0.000000326 0.000001854 0.000001788 33 1 -0.000001159 -0.000000679 -0.000003141 34 1 0.000004318 0.000001798 0.000003363 35 1 0.000001861 -0.000000571 0.000000913 36 1 0.000000702 -0.000003767 -0.000001720 37 1 0.000001928 0.000001386 -0.000001454 38 1 -0.000001014 -0.000000046 0.000000477 39 1 0.000000345 0.000000097 0.000000498 40 1 0.000000199 -0.000000260 0.000000762 41 1 0.000000635 -0.000002100 -0.000000112 42 1 -0.000003536 -0.000005790 -0.000000554 43 1 -0.000002480 -0.000002490 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028882 RMS 0.000007328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026048 RMS 0.000005000 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= -4.52D-08 DEPred=-3.64D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.74D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00145 0.00534 0.00898 0.01069 0.01157 Eigenvalues --- 0.01296 0.01511 0.01572 0.01730 0.01792 Eigenvalues --- 0.01816 0.01840 0.02008 0.02030 0.02061 Eigenvalues --- 0.02067 0.02113 0.02123 0.02131 0.02157 Eigenvalues --- 0.02166 0.02167 0.02192 0.02197 0.02200 Eigenvalues --- 0.02237 0.02289 0.02297 0.02376 0.02430 Eigenvalues --- 0.02487 0.02502 0.02583 0.03383 0.04342 Eigenvalues --- 0.05511 0.05525 0.06436 0.06591 0.07671 Eigenvalues --- 0.07920 0.08407 0.09248 0.12401 0.12864 Eigenvalues --- 0.15752 0.15906 0.15945 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16015 0.16099 0.16141 Eigenvalues --- 0.16220 0.16846 0.21736 0.22039 0.22642 Eigenvalues --- 0.22793 0.23053 0.23471 0.23607 0.23697 Eigenvalues --- 0.24031 0.24101 0.24797 0.24950 0.24987 Eigenvalues --- 0.25045 0.25259 0.25553 0.25899 0.26478 Eigenvalues --- 0.26937 0.28810 0.31518 0.33216 0.34337 Eigenvalues --- 0.34420 0.34879 0.34897 0.35251 0.35297 Eigenvalues --- 0.35309 0.35380 0.35453 0.35533 0.35732 Eigenvalues --- 0.35884 0.35901 0.36270 0.36475 0.40338 Eigenvalues --- 0.40648 0.41210 0.41605 0.41899 0.42350 Eigenvalues --- 0.43421 0.44006 0.44529 0.45360 0.45590 Eigenvalues --- 0.46473 0.46625 0.46744 0.47124 0.48192 Eigenvalues --- 0.49120 0.50137 0.51453 0.52221 0.53582 Eigenvalues --- 0.53810 0.54467 0.55675 0.56542 0.59495 Eigenvalues --- 0.60802 0.68955 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.06756086D-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: 2.47970 -1.47970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00176813 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000123 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 3.35983 0.00000 -0.00008 0.00004 -0.00004 3.35979 R2 3.18800 0.00001 -0.00001 0.00001 -0.00000 3.18800 R3 2.54926 0.00000 0.00002 0.00001 0.00003 2.54928 R4 2.59444 0.00002 -0.00007 0.00003 -0.00004 2.59440 R5 1.82734 0.00000 0.00006 -0.00003 0.00003 1.82737 R6 2.66685 -0.00002 -0.00004 -0.00001 -0.00006 2.66680 R7 2.56900 -0.00000 -0.00001 0.00001 -0.00000 2.56900 R8 2.49482 -0.00001 -0.00000 -0.00000 -0.00000 2.49482 R9 2.55399 -0.00000 -0.00000 0.00000 0.00000 2.55399 R10 2.49484 0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54454 0.00001 0.00002 -0.00000 0.00001 2.54455 R12 2.71871 -0.00000 -0.00002 0.00000 -0.00001 2.71869 R13 2.53572 -0.00000 0.00002 -0.00000 0.00002 2.53574 R14 2.52996 -0.00000 -0.00003 0.00002 -0.00001 2.52994 R15 2.19752 0.00000 -0.00001 0.00001 -0.00000 2.19751 R16 2.04365 -0.00000 0.00000 -0.00000 0.00000 2.04365 R17 2.04018 -0.00000 0.00001 -0.00000 0.00000 2.04018 R18 2.92756 0.00000 0.00016 -0.00003 0.00013 2.92769 R19 2.05546 -0.00001 0.00004 -0.00002 0.00001 2.05547 R20 2.06462 0.00000 0.00000 -0.00000 0.00000 2.06463 R21 2.95221 0.00002 -0.00006 0.00004 -0.00002 2.95219 R22 2.78826 0.00002 -0.00003 0.00004 0.00001 2.78827 R23 2.64024 0.00000 -0.00001 -0.00000 -0.00002 2.64023 R24 2.63687 0.00000 -0.00005 0.00001 -0.00004 2.63683 R25 2.62426 -0.00000 0.00002 -0.00001 0.00001 2.62428 R26 2.04763 -0.00000 0.00000 -0.00001 -0.00001 2.04762 R27 2.64289 0.00000 -0.00006 0.00002 -0.00004 2.64285 R28 2.61274 -0.00000 -0.00001 0.00001 0.00000 2.61274 R29 2.06032 -0.00000 0.00001 -0.00001 -0.00000 2.06032 R30 2.58604 -0.00000 0.00004 -0.00001 0.00003 2.58606 R31 2.61245 0.00001 -0.00005 0.00004 -0.00001 2.61244 R32 2.04976 -0.00000 0.00000 -0.00001 -0.00001 2.04975 R33 2.65224 -0.00001 0.00004 -0.00002 0.00003 2.65226 R34 2.04515 -0.00000 -0.00001 -0.00000 -0.00001 2.04514 R35 2.77664 0.00001 0.00001 0.00001 0.00001 2.77666 R36 2.64932 0.00000 0.00001 -0.00000 0.00001 2.64933 R37 2.65089 0.00000 0.00001 -0.00001 0.00001 2.65090 R38 2.62059 -0.00000 -0.00002 0.00001 -0.00001 2.62058 R39 2.05038 -0.00000 0.00001 -0.00001 -0.00000 2.05038 R40 2.64909 0.00000 -0.00001 0.00000 -0.00000 2.64908 R41 2.05013 -0.00000 0.00001 -0.00001 0.00000 2.05014 R42 2.65045 0.00000 -0.00001 0.00000 -0.00001 2.65044 R43 2.70204 -0.00000 0.00003 -0.00002 0.00001 2.70204 R44 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R45 2.05043 0.00000 0.00001 -0.00001 0.00000 2.05043 R46 2.04969 -0.00000 -0.00000 -0.00000 -0.00000 2.04969 A1 1.55099 0.00000 0.00001 0.00001 0.00002 1.55101 A2 1.90147 -0.00000 -0.00008 -0.00000 -0.00008 1.90139 A3 1.78710 0.00000 -0.00002 0.00002 0.00000 1.78710 A4 1.78457 -0.00000 -0.00000 0.00000 0.00000 1.78457 A5 1.91678 0.00000 -0.00001 0.00001 -0.00000 1.91677 A6 2.10945 -0.00000 -0.00001 0.00001 0.00001 2.10946 A7 2.24875 0.00000 -0.00003 0.00000 -0.00003 2.24873 A8 1.95569 0.00001 0.00001 0.00002 0.00003 1.95572 A9 2.01123 0.00000 0.00002 -0.00002 0.00000 2.01123 A10 2.15082 0.00000 -0.00003 0.00002 -0.00001 2.15081 A11 2.12110 -0.00000 0.00001 -0.00001 0.00000 2.12110 A12 1.92499 -0.00000 0.00001 -0.00002 -0.00000 1.92499 A13 2.21952 -0.00000 -0.00004 0.00002 -0.00002 2.21950 A14 2.13867 0.00000 0.00003 -0.00000 0.00003 2.13870 A15 1.93039 0.00000 0.00003 0.00002 0.00005 1.93045 A16 1.88060 0.00000 0.00004 -0.00001 0.00003 1.88063 A17 1.91732 -0.00000 -0.00002 -0.00000 -0.00002 1.91730 A18 1.92871 -0.00000 -0.00012 0.00003 -0.00008 1.92863 A19 1.88955 -0.00000 0.00006 -0.00004 0.00002 1.88956 A20 1.91747 0.00000 0.00002 -0.00000 0.00001 1.91749 A21 1.82844 -0.00001 0.00014 -0.00011 0.00003 1.82847 A22 1.95434 -0.00001 0.00002 -0.00010 -0.00008 1.95426 A23 1.95996 0.00001 -0.00011 0.00008 -0.00003 1.95993 A24 1.90590 0.00001 -0.00027 0.00010 -0.00016 1.90573 A25 1.94480 0.00000 -0.00037 0.00010 -0.00027 1.94453 A26 1.87103 -0.00001 0.00056 -0.00007 0.00049 1.87151 A27 2.08527 -0.00003 -0.00002 -0.00008 -0.00010 2.08517 A28 2.12479 0.00002 -0.00006 0.00010 0.00004 2.12483 A29 2.06832 0.00000 0.00006 -0.00000 0.00006 2.06837 A30 2.07466 -0.00000 -0.00006 0.00003 -0.00003 2.07463 A31 2.13320 -0.00000 -0.00001 -0.00004 -0.00005 2.13315 A32 2.07349 0.00001 0.00006 0.00002 0.00008 2.07357 A33 2.06660 0.00000 -0.00002 0.00002 -0.00001 2.06660 A34 2.09100 -0.00000 -0.00003 0.00001 -0.00002 2.09098 A35 2.12460 0.00000 0.00006 -0.00003 0.00003 2.12463 A36 2.07090 -0.00000 -0.00004 0.00001 -0.00003 2.07087 A37 2.06569 0.00000 0.00008 -0.00003 0.00006 2.06574 A38 2.14552 0.00000 -0.00004 0.00002 -0.00002 2.14550 A39 2.09073 0.00000 0.00005 0.00000 0.00005 2.09079 A40 2.05343 0.00001 0.00002 0.00004 0.00006 2.05349 A41 2.09553 -0.00001 0.00005 -0.00004 0.00001 2.09554 A42 2.13301 -0.00000 -0.00007 -0.00000 -0.00007 2.13294 A43 2.22221 0.00001 -0.00011 0.00007 -0.00003 2.22217 A44 2.04758 -0.00001 0.00010 -0.00005 0.00005 2.04763 A45 2.01339 -0.00000 0.00000 -0.00002 -0.00002 2.01337 A46 1.96787 -0.00001 0.00001 -0.00003 -0.00002 1.96785 A47 2.19513 0.00001 -0.00001 0.00004 0.00003 2.19516 A48 2.11876 -0.00000 0.00001 -0.00001 -0.00001 2.11875 A49 1.95043 -0.00000 -0.00000 -0.00000 -0.00001 1.95043 A50 2.10222 0.00000 -0.00004 -0.00000 -0.00004 2.10218 A51 2.23040 0.00000 0.00004 0.00000 0.00005 2.23045 A52 1.99972 0.00000 -0.00003 0.00000 -0.00003 1.99970 A53 2.09753 -0.00000 -0.00002 0.00001 -0.00002 2.09751 A54 2.18584 -0.00000 0.00005 -0.00001 0.00004 2.18588 A55 2.12115 0.00000 0.00002 0.00001 0.00003 2.12119 A56 2.07933 -0.00000 0.00001 -0.00001 -0.00000 2.07933 A57 2.08270 -0.00000 -0.00003 -0.00000 -0.00003 2.08267 A58 2.10404 0.00000 0.00001 0.00000 0.00002 2.10405 A59 2.10725 -0.00000 0.00004 -0.00000 0.00004 2.10729 A60 2.07182 -0.00000 -0.00005 -0.00000 -0.00005 2.07177 A61 2.08784 0.00000 0.00001 -0.00000 0.00001 2.08785 A62 2.10176 0.00000 -0.00001 0.00000 -0.00000 2.10176 A63 2.09358 -0.00000 -0.00000 -0.00000 -0.00001 2.09357 A64 2.09974 -0.00000 -0.00001 -0.00000 -0.00002 2.09972 A65 2.09091 0.00000 0.00001 -0.00000 0.00001 2.09092 A66 2.09253 0.00000 0.00001 0.00000 0.00001 2.09254 A67 2.08718 0.00000 0.00001 0.00000 0.00001 2.08719 A68 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09316 A69 2.10284 -0.00000 -0.00001 -0.00000 -0.00001 2.10283 A70 2.10486 0.00000 0.00001 0.00000 0.00001 2.10487 A71 2.07872 -0.00000 0.00000 -0.00001 -0.00001 2.07871 A72 2.09961 0.00000 -0.00001 0.00000 -0.00001 2.09960 A73 3.14145 0.00000 -0.00002 0.00002 -0.00000 3.14145 A74 3.14140 -0.00000 -0.00008 -0.00005 -0.00013 3.14127 D1 -0.00755 -0.00000 -0.00000 -0.00004 -0.00004 -0.00759 D2 3.07690 -0.00000 0.00007 -0.00010 -0.00003 3.07687 D3 0.00049 0.00000 -0.00003 0.00007 0.00004 0.00053 D4 3.12584 0.00000 0.00022 0.00000 0.00022 3.12606 D5 -2.87964 -0.00000 -0.00061 0.00003 -0.00058 -2.88021 D6 -0.81607 0.00000 -0.00084 0.00004 -0.00080 -0.81687 D7 1.29010 -0.00001 -0.00018 -0.00006 -0.00025 1.28985 D8 0.00352 0.00001 -0.00023 0.00060 0.00037 0.00389 D9 3.13620 0.00000 0.00001 -0.00004 -0.00002 3.13618 D10 -0.01110 -0.00000 0.00012 -0.00035 -0.00023 -0.01132 D11 3.13004 -0.00000 0.00008 -0.00016 -0.00008 3.12995 D12 -0.01200 0.00000 -0.00015 0.00033 0.00018 -0.01182 D13 -3.02792 0.00000 0.00020 0.00014 0.00035 -3.02757 D14 0.00524 -0.00001 0.00024 -0.00059 -0.00035 0.00489 D15 -3.12761 0.00000 0.00000 0.00004 0.00004 -3.12757 D16 0.01532 0.00000 0.00002 0.00002 0.00004 0.01535 D17 -3.12584 -0.00000 0.00006 -0.00016 -0.00010 -3.12594 D18 3.01832 0.00000 -0.00037 0.00022 -0.00015 3.01818 D19 -0.12283 0.00000 -0.00033 0.00005 -0.00028 -0.12312 D20 1.75204 0.00000 -0.00031 0.00017 -0.00014 1.75190 D21 -0.35779 0.00000 -0.00021 0.00013 -0.00008 -0.35788 D22 -2.44630 -0.00000 -0.00024 0.00014 -0.00010 -2.44641 D23 -1.23757 -0.00000 0.00011 -0.00005 0.00006 -1.23751 D24 2.93578 -0.00000 0.00021 -0.00010 0.00012 2.93590 D25 0.84727 -0.00000 0.00019 -0.00009 0.00010 0.84737 D26 0.01275 0.00000 0.00004 -0.00000 0.00004 0.01278 D27 -3.07453 0.00000 -0.00003 0.00005 0.00002 -3.07450 D28 -0.01261 0.00000 -0.00006 0.00006 -0.00000 -0.01262 D29 -3.13989 -0.00000 -0.00019 0.00001 -0.00018 -3.14007 D30 1.20803 -0.00001 -0.00009 -0.00011 -0.00020 1.20783 D31 -0.88814 0.00000 -0.00005 0.00001 -0.00004 -0.88818 D32 -2.95173 0.00000 -0.00034 -0.00003 -0.00037 -2.95210 D33 -2.99416 -0.00001 -0.00010 -0.00009 -0.00019 -2.99435 D34 1.19285 0.00000 -0.00006 0.00003 -0.00003 1.19283 D35 -0.87074 0.00000 -0.00035 -0.00001 -0.00036 -0.87109 D36 -0.89348 -0.00001 -0.00011 -0.00010 -0.00021 -0.89369 D37 -2.98965 0.00000 -0.00007 0.00002 -0.00005 -2.98970 D38 1.22994 0.00000 -0.00037 -0.00001 -0.00038 1.22956 D39 -0.08437 0.00000 -0.00056 0.00010 -0.00046 -0.08483 D40 -3.11916 0.00000 -0.00035 -0.00005 -0.00040 -3.11957 D41 1.93256 -0.00001 -0.00054 -0.00003 -0.00057 1.93199 D42 -1.10224 -0.00001 -0.00034 -0.00018 -0.00051 -1.10275 D43 -2.24140 0.00000 -0.00082 0.00011 -0.00071 -2.24210 D44 1.00699 -0.00000 -0.00061 -0.00004 -0.00065 1.00634 D45 0.13689 0.00000 0.00087 0.00007 0.00093 0.13782 D46 -3.00854 0.00000 0.00047 0.00009 0.00055 -3.00799 D47 -1.90830 0.00001 0.00101 0.00008 0.00110 -1.90720 D48 1.22946 0.00001 0.00061 0.00010 0.00072 1.23017 D49 2.29046 -0.00001 0.00120 -0.00005 0.00115 2.29161 D50 -0.85497 -0.00001 0.00080 -0.00003 0.00077 -0.85420 D51 -3.06475 -0.00000 0.00013 -0.00006 0.00007 -3.06467 D52 0.01084 -0.00000 0.00010 -0.00002 0.00009 0.01093 D53 -0.02650 0.00000 -0.00008 0.00010 0.00002 -0.02648 D54 3.04910 0.00000 -0.00010 0.00014 0.00003 3.04913 D55 0.02177 -0.00000 -0.00024 0.00009 -0.00016 0.02162 D56 3.11050 -0.00000 -0.00012 -0.00003 -0.00015 3.11035 D57 -3.01403 -0.00000 -0.00003 -0.00006 -0.00009 -3.01412 D58 0.07470 -0.00000 0.00009 -0.00018 -0.00009 0.07461 D59 3.13700 0.00000 0.00007 -0.00006 0.00001 3.13701 D60 -0.05244 0.00000 0.00010 0.00003 0.00013 -0.05231 D61 0.05912 0.00000 0.00009 -0.00009 -0.00000 0.05912 D62 -3.13031 0.00000 0.00012 -0.00001 0.00012 -3.13020 D63 -3.10505 -0.00000 -0.00010 0.00001 -0.00009 -3.10514 D64 0.08483 -0.00000 -0.00023 0.00003 -0.00020 0.08463 D65 0.08504 -0.00000 -0.00013 -0.00008 -0.00021 0.08483 D66 -3.00826 -0.00000 -0.00026 -0.00006 -0.00032 -3.00858 D67 -0.03711 0.00000 0.00014 -0.00000 0.00014 -0.03697 D68 3.05384 0.00000 0.00028 -0.00003 0.00026 3.05410 D69 3.04512 0.00000 0.00000 0.00001 0.00001 3.04513 D70 -0.04237 0.00000 -0.00012 0.00013 0.00001 -0.04236 D71 0.06712 0.00000 -0.00070 0.00016 -0.00054 0.06658 D72 -3.13622 0.00000 -0.00062 0.00010 -0.00053 -3.13674 D73 -3.07070 0.00000 -0.00031 0.00014 -0.00016 -3.07086 D74 0.00914 0.00000 -0.00023 0.00008 -0.00015 0.00899 D75 0.00676 -0.00000 0.00006 -0.00009 -0.00003 0.00673 D76 3.13320 -0.00000 0.00019 -0.00004 0.00015 3.13335 D77 -3.11712 -0.00000 -0.00021 -0.00002 -0.00023 -3.11734 D78 0.00933 0.00000 -0.00007 0.00003 -0.00004 0.00928 D79 -2.97987 -0.00000 -0.00213 -0.00008 -0.00221 -2.98208 D80 0.15915 -0.00001 -0.00212 -0.00010 -0.00222 0.15693 D81 0.17766 -0.00001 -0.00227 -0.00013 -0.00240 0.17526 D82 -2.96651 -0.00001 -0.00226 -0.00015 -0.00241 -2.96892 D83 -3.13921 -0.00000 -0.00008 -0.00001 -0.00008 -3.13929 D84 0.01545 -0.00000 -0.00023 -0.00002 -0.00024 0.01521 D85 0.00496 -0.00000 -0.00009 0.00001 -0.00007 0.00489 D86 -3.12356 -0.00000 -0.00024 0.00000 -0.00023 -3.12379 D87 3.13939 0.00000 0.00008 0.00000 0.00009 3.13947 D88 0.00004 -0.00000 0.00002 0.00001 0.00003 0.00008 D89 -0.00472 0.00000 0.00009 -0.00001 0.00008 -0.00464 D90 3.13912 -0.00000 0.00003 -0.00000 0.00003 3.13914 D91 -0.00179 -0.00000 0.00002 -0.00001 0.00001 -0.00178 D92 -3.13898 -0.00000 -0.00003 -0.00000 -0.00003 -3.13902 D93 3.12700 0.00000 0.00016 0.00000 0.00017 3.12717 D94 -0.01020 0.00000 0.00011 0.00001 0.00012 -0.01007 D95 -0.00169 0.00000 0.00005 0.00000 0.00005 -0.00163 D96 -3.14133 -0.00000 0.00005 0.00000 0.00005 -3.14128 D97 3.13553 0.00000 0.00010 -0.00000 0.00010 3.13563 D98 -0.00411 0.00000 0.00010 -0.00000 0.00010 -0.00402 D99 0.00192 -0.00000 -0.00004 -0.00000 -0.00005 0.00188 D100 -3.14146 0.00000 -0.00002 0.00001 -0.00001 -3.14147 D101 3.14157 -0.00000 -0.00005 -0.00000 -0.00005 3.14152 D102 -0.00182 0.00000 -0.00002 0.00001 -0.00001 -0.00183 D103 0.00131 0.00000 -0.00003 0.00001 -0.00002 0.00129 D104 3.14063 0.00000 0.00004 -0.00000 0.00004 3.14066 D105 -3.13849 -0.00000 -0.00005 -0.00000 -0.00005 -3.13854 D106 0.00083 0.00000 0.00001 -0.00001 0.00000 0.00083 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.008076 0.000006 NO RMS Displacement 0.001768 0.000004 NO Predicted change in Energy=-3.533719D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176964 5.332254 7.761492 2 9 0 -0.078304 7.410073 1.259197 3 9 0 2.973848 10.137008 4.857369 4 8 0 2.675802 5.906234 5.075710 5 1 0 1.726195 5.733946 5.015238 6 7 0 4.844913 6.192896 1.561675 7 7 0 4.821826 8.206755 2.593783 8 7 0 4.676722 7.208261 3.492970 9 7 0 1.863770 7.713977 8.779339 10 7 0 -0.056479 9.155431 15.989123 11 6 0 4.921849 7.545990 1.455213 12 6 0 4.681511 6.019683 2.860222 13 6 0 4.391473 7.494236 4.873777 14 6 0 2.883563 7.298818 5.170851 15 6 0 2.045602 8.088284 4.114852 16 6 0 1.300133 7.386050 3.164501 17 6 0 0.634323 8.097763 2.175224 18 6 0 0.641235 9.495930 2.143897 19 6 0 1.414392 10.175902 3.066641 20 6 0 2.116640 9.477978 4.011367 21 6 0 2.523196 7.829057 6.499782 22 6 0 2.177292 7.104967 7.625479 23 6 0 1.761902 5.490680 9.388960 24 6 0 1.639856 6.837110 9.765910 25 6 0 1.280303 7.312308 11.108996 26 6 0 1.224267 6.439748 12.204902 27 6 0 0.879873 6.909728 13.463308 28 6 0 0.587783 8.269468 13.639174 29 6 0 0.644692 9.152124 12.550675 30 6 0 0.989690 8.671666 11.297467 31 6 0 0.232631 8.758182 14.935139 32 1 0 5.063630 8.059334 0.513979 33 1 0 4.564402 5.082720 3.383631 34 1 0 1.272374 6.303196 3.137082 35 1 0 -0.000009 10.000904 1.421050 36 1 0 2.529280 8.906556 6.624254 37 1 0 1.608216 4.613296 10.003637 38 1 0 1.460619 5.387216 12.088418 39 1 0 0.839492 6.233063 14.310343 40 1 0 0.417524 10.203429 12.693747 41 1 0 1.036398 9.343873 10.447517 42 1 0 4.687764 8.522722 5.067513 43 1 0 4.957847 6.817186 5.517590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.189118 0.000000 3 F 5.670504 5.449647 0.000000 4 O 2.791365 4.940891 4.246876 0.000000 5 H 2.811843 4.491488 4.579139 0.967002 0.000000 6 N 6.804145 5.080461 5.469781 4.139525 4.675910 7 N 6.477906 5.140729 3.502102 4.007216 4.643399 8 N 5.290413 5.257447 3.652249 2.864266 3.632700 9 N 2.608966 7.772809 4.741857 4.200500 4.255339 10 N 9.343386 14.832986 11.578529 11.710048 11.632310 11 C 7.225246 5.005840 4.699229 4.565252 5.115612 12 C 5.546870 5.210788 4.884370 2.990674 3.668738 13 C 4.232861 5.749016 2.999029 2.346499 3.197239 14 C 3.328374 4.907757 2.856877 1.411208 1.952573 15 C 4.572848 3.622942 2.368595 2.466119 2.540792 16 C 5.110698 2.351776 3.637980 2.781194 2.517181 17 C 6.421383 1.349023 4.101926 4.169323 3.852984 18 C 7.159052 2.377231 3.635243 5.061709 4.855332 19 C 6.788524 3.625576 2.374894 4.884422 4.860578 20 C 5.590537 4.082701 1.372897 3.768666 3.895892 21 C 2.818832 5.865755 2.868318 2.397606 2.688600 22 C 1.777922 6.760943 4.182130 2.861257 2.982708 23 C 1.687017 8.553565 6.602462 4.428546 4.380628 24 C 2.563351 8.697387 6.063221 4.892616 4.877839 25 C 3.991289 9.943536 7.066107 6.350196 6.310620 26 C 4.677399 11.065563 8.409341 7.294996 7.241641 27 C 6.056531 12.251888 9.426678 8.636211 8.571383 28 C 6.760167 12.427633 9.289840 9.125657 9.060747 29 C 6.314708 11.447923 8.098267 8.398590 8.344843 30 C 5.006437 10.173450 6.896302 7.014331 6.974169 31 C 8.184047 13.745744 10.534557 10.550405 10.477652 32 H 8.264154 5.236065 5.248709 5.580945 6.066896 33 H 4.992774 5.611107 5.499782 2.666106 3.337912 34 H 4.811048 2.564364 4.533488 2.425998 2.014316 35 H 8.169254 2.597062 4.546497 6.105966 5.839939 36 H 3.767369 6.150024 2.198531 3.379555 3.646825 37 H 2.422310 9.334428 7.672055 5.205371 5.114088 38 H 4.386167 11.123501 8.782851 7.136114 7.086652 39 H 6.744460 13.136214 10.447727 9.421109 9.350633 40 H 7.152001 11.781241 8.243060 9.033283 8.980446 41 H 4.960716 9.455547 5.969299 6.584931 6.558738 42 H 4.872445 6.201343 2.363808 3.300616 4.068279 43 H 3.869551 6.621801 3.923437 2.496562 3.445191 6 7 8 9 10 6 N 0.000000 7 N 2.263053 0.000000 8 N 2.188414 1.351512 0.000000 9 N 7.955852 6.874156 6.009504 0.000000 10 N 15.522614 14.287511 13.503648 7.599088 0.000000 11 C 1.359454 1.320211 2.080049 7.938696 15.446961 12 C 1.320200 2.207705 1.346518 6.770985 14.305576 13 C 3.587355 2.427191 1.438671 4.657358 12.086967 14 C 4.253953 3.349999 2.457418 3.772734 11.363356 15 C 4.236432 3.167824 2.843233 4.683013 12.106026 16 C 4.069169 3.660819 3.397183 5.652578 13.016991 17 C 4.661977 4.209780 4.343806 6.728534 13.871542 18 C 5.377725 4.397921 4.831002 6.978469 13.866976 19 C 5.467882 3.963804 4.430739 6.236821 13.045895 20 C 4.923030 3.308109 3.460400 5.090109 12.177567 21 C 5.696692 4.547876 3.750197 2.375809 9.922782 22 C 6.687137 5.790118 4.830678 1.341858 8.896330 23 C 8.441828 7.931874 6.797717 2.307610 7.765247 24 C 8.831584 7.964940 6.979261 1.338789 6.854236 25 C 10.252359 9.265596 8.339684 2.434968 5.385140 26 C 11.244924 10.413374 9.402543 3.710405 4.830691 27 C 12.565200 11.634768 10.672994 4.853291 3.507090 28 C 12.973099 11.829273 10.990497 5.055166 2.592733 29 C 12.130829 10.838905 10.103360 4.216324 3.509213 30 C 10.760701 9.521319 8.754766 2.832340 4.831163 31 C 14.377183 13.178538 12.372366 6.453283 1.162873 32 H 2.151533 2.098997 3.122245 8.869868 16.336983 33 H 2.151907 3.232603 2.131313 6.582598 14.029895 34 H 3.906035 4.064151 3.540534 5.845949 13.231631 35 H 6.163925 5.276776 5.827823 7.927681 14.592696 36 H 6.193208 4.689369 4.159405 2.551380 9.718480 37 H 9.178130 8.840032 7.651035 3.343417 7.695989 38 H 11.086699 10.459235 9.356348 4.065262 5.631743 39 H 13.363142 12.531250 11.519153 5.816722 3.487306 40 H 12.633653 11.197940 10.571948 4.859176 3.490341 41 H 10.168168 8.792248 8.135018 2.474656 5.651486 42 H 4.212325 2.497428 2.051125 4.733568 11.924334 43 H 4.006465 3.240070 2.081119 4.584381 11.843304 11 12 13 14 15 11 C 0.000000 12 C 2.088402 0.000000 13 C 3.459849 2.512535 0.000000 14 C 4.245194 3.194967 1.549269 0.000000 15 C 3.954815 3.577880 2.536133 1.562233 0.000000 16 C 4.008002 3.659681 3.534079 2.557402 1.397149 17 C 4.382436 4.600801 4.665041 3.830297 2.398739 18 C 4.753968 5.377847 5.052059 4.360938 2.799709 19 C 4.670696 5.290636 4.395461 3.855356 2.419777 20 C 4.258603 4.456849 3.139084 2.584824 1.395351 21 C 5.592972 4.602016 2.499291 1.475491 2.446055 22 C 6.767517 5.491505 3.553308 2.561561 3.648117 23 C 8.783730 7.171358 5.596049 4.724397 5.885937 24 C 8.963352 7.590018 5.651210 4.782734 5.802114 25 C 10.320416 9.015617 6.970684 6.150787 7.078550 26 C 11.421546 9.972564 8.055342 7.277990 8.297058 27 C 12.686084 11.299117 9.298012 8.539965 9.494290 28 C 12.952083 11.747593 9.586513 8.827528 9.636948 29 C 11.999293 10.955043 8.701823 7.931525 8.617274 30 C 10.658282 9.583822 7.363577 6.557963 7.283216 31 C 14.323638 13.156578 10.960135 10.222451 10.991553 32 H 1.081455 3.132259 4.447355 5.197839 4.698470 33 H 3.148692 1.079617 2.840044 3.306126 3.989042 34 H 4.206173 3.432091 3.763438 2.779103 2.177258 35 H 5.500224 6.311733 6.122893 5.447684 3.885770 36 H 5.856152 5.209038 2.920031 2.196069 2.683396 37 H 9.625820 7.902622 6.508594 5.674007 6.851615 38 H 11.388831 9.794578 8.067248 7.316538 8.438941 39 H 13.551524 12.079400 10.161492 9.425729 10.432861 40 H 12.395789 11.505804 9.180628 8.432798 8.984538 41 H 9.959450 9.050090 6.763451 5.952938 6.534343 42 H 3.749335 3.337270 1.087706 2.182604 2.842063 43 H 4.127391 2.788185 1.092553 2.157510 3.473404 16 17 18 19 20 16 C 0.000000 17 C 1.388707 0.000000 18 C 2.434619 1.398534 0.000000 19 C 2.793905 2.392027 1.382603 0.000000 20 C 2.400006 2.733802 2.380038 1.368487 0.000000 21 C 3.579977 4.726715 5.029311 4.303903 3.012713 22 C 4.555079 5.750798 6.174456 5.549384 4.323964 23 C 6.523002 7.752825 8.353972 7.876787 6.703946 24 C 6.632899 7.760081 8.133981 7.488563 6.349510 25 C 7.944862 8.991468 9.249302 8.538010 7.467658 26 C 9.090110 10.182902 10.531096 9.874351 8.784145 27 C 10.318378 11.353085 11.613545 10.910741 9.872421 28 C 10.535969 11.465330 11.560643 10.774796 9.823064 29 C 9.573343 10.428891 10.412456 9.570134 8.671367 30 C 8.239801 9.147183 9.197209 8.377922 7.416698 31 C 11.898329 12.783307 12.819013 12.011150 11.108394 32 H 4.652149 4.730747 4.927272 4.930809 4.788426 33 H 4.001100 5.098652 6.033622 5.996962 5.069900 34 H 1.083556 2.133717 3.402690 3.875949 3.399470 35 H 3.401096 2.143152 1.090276 2.176953 3.385763 36 H 3.973995 4.902945 4.897517 3.938378 2.706285 37 H 7.386261 8.624037 9.303261 8.893934 7.735045 38 H 9.146441 10.310249 10.791034 10.214015 9.077635 39 H 11.214784 12.279264 12.597937 11.928844 10.873339 40 H 9.976130 10.729406 10.575913 9.678619 8.876768 41 H 7.546188 8.375277 8.314407 7.437236 6.527552 42 H 4.048397 4.997630 5.086163 4.177494 2.939156 43 H 4.386286 5.612855 6.098410 5.462984 4.173845 21 22 23 24 25 21 C 0.000000 22 C 1.382444 0.000000 23 C 3.794065 2.426589 0.000000 24 C 3.525882 2.223068 1.403517 0.000000 25 C 4.801736 3.603119 2.551233 1.469343 0.000000 26 C 6.013800 4.724605 3.019820 2.505852 1.401967 27 C 7.213624 5.983448 4.403633 3.775393 2.421817 28 C 7.410176 6.328280 5.211961 4.261535 2.792408 29 C 6.472449 5.549529 4.964954 3.755604 2.422264 30 C 5.106801 4.165146 3.789114 2.476687 1.402795 31 C 8.790064 7.742478 6.616294 5.691374 4.222268 32 H 6.506663 7.734028 9.811456 9.940537 11.275016 33 H 4.628097 5.270773 6.639609 7.236321 8.685483 34 H 3.898789 4.648378 6.323433 6.660441 8.035532 35 H 6.072643 7.184847 9.323842 9.073888 10.135287 36 H 1.084682 2.090950 4.461018 3.865706 4.920821 37 H 4.843068 3.491118 1.082243 2.236708 2.934964 38 H 6.190680 4.835506 2.718189 2.743786 2.167432 39 H 8.147817 6.872942 5.061816 4.653743 3.407009 40 H 6.959648 6.195530 5.910920 4.625844 3.407992 41 H 4.482170 3.778655 4.061280 2.666948 2.150419 42 H 2.686619 3.854308 6.035632 5.848587 7.040980 43 H 2.813558 3.501071 5.192416 5.390518 6.710684 26 27 28 29 30 26 C 0.000000 27 C 1.386749 0.000000 28 C 2.410420 1.401834 0.000000 29 C 2.795076 2.432395 1.402551 0.000000 30 C 2.420729 2.794164 2.409748 1.385783 0.000000 31 C 3.716541 2.449897 1.429860 2.451663 3.716623 32 H 12.411343 13.656885 13.868962 12.868693 11.543636 33 H 9.529577 10.886394 11.451857 10.768420 9.396164 34 H 9.068976 10.351467 10.706485 9.855258 8.501849 35 H 11.422441 12.463769 12.354187 11.180547 10.014488 36 H 6.239538 7.313037 7.306463 6.223700 4.925893 37 H 2.885986 4.215852 5.256045 5.293084 4.304293 38 H 1.085013 2.132048 3.387339 3.879942 3.411011 39 H 2.150268 1.084885 2.158882 3.413985 3.879017 40 H 3.880091 3.413863 2.159405 1.085043 2.150179 41 H 3.399653 3.878731 3.397393 2.147901 1.084647 42 H 8.202251 9.359014 9.505123 8.528792 7.246396 43 H 7.668260 8.931565 9.336311 8.574352 7.252057 31 32 33 34 35 31 C 0.000000 32 H 15.224874 0.000000 33 H 12.872863 4.164656 0.000000 34 H 12.095544 4.933387 3.519631 0.000000 35 H 13.573102 5.498446 6.991002 4.270453 0.000000 36 H 8.623655 6.669046 5.409721 4.529643 5.887973 37 H 6.587263 10.670926 7.265250 7.079416 10.260287 38 H 4.579868 12.413281 9.246594 9.000049 11.713765 39 H 2.671119 14.543668 11.601348 11.181864 13.454935 40 H 2.673343 13.210988 11.405986 10.357241 11.282245 41 H 4.596502 10.795546 8.972331 7.921102 9.109496 42 H 10.829299 4.592458 3.832008 4.507521 6.120206 43 H 10.713793 5.156573 2.777941 4.417433 7.176213 36 37 38 39 40 36 H 0.000000 37 H 5.540818 0.000000 38 H 6.586720 2.228688 0.000000 39 H 8.311373 4.665008 2.457276 0.000000 40 H 6.555924 6.316964 4.964915 4.307581 0.000000 41 H 4.127624 4.785641 4.304377 4.963602 2.483424 42 H 2.688834 7.009461 8.339003 10.270426 8.900516 43 H 3.389411 6.016791 7.579657 9.727001 9.142122 41 42 43 41 H 0.000000 42 H 6.553717 0.000000 43 H 6.787200 1.784479 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398591 0.0578324 0.0549855 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3992290140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3544324600 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.001490 -0.000783 0.000292 Rot= 1.000000 0.000012 -0.000006 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3284 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2867 225. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810516 A.U. after 8 cycles NFock= 8 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 0.000002206 -0.000013808 -0.000010023 2 9 -0.000000796 0.000002638 0.000001330 3 9 0.000015794 0.000020151 0.000016149 4 8 -0.000005568 -0.000003615 -0.000011958 5 1 0.000011670 0.000000305 0.000007788 6 7 -0.000033012 0.000000757 0.000009927 7 7 -0.000034544 0.000005228 -0.000000491 8 7 -0.000008252 0.000003524 0.000000806 9 7 -0.000004111 -0.000005179 -0.000009128 10 7 0.000003591 0.000002725 0.000007094 11 6 0.000046339 -0.000004605 0.000002840 12 6 0.000017708 -0.000004677 -0.000011608 13 6 0.000006936 -0.000005447 -0.000002338 14 6 0.000038210 -0.000010448 -0.000002241 15 6 -0.000006466 0.000015957 0.000005940 16 6 -0.000008016 0.000001581 -0.000006504 17 6 -0.000000893 -0.000018800 -0.000000139 18 6 -0.000001510 0.000016389 0.000001682 19 6 0.000013944 -0.000002470 0.000006310 20 6 -0.000034985 -0.000015869 -0.000025649 21 6 -0.000012640 0.000020760 0.000004343 22 6 -0.000006889 0.000012551 0.000012386 23 6 0.000003459 0.000006742 0.000013754 24 6 -0.000000201 -0.000005661 -0.000009783 25 6 0.000001284 -0.000006663 0.000003706 26 6 -0.000002670 0.000000473 0.000000033 27 6 0.000002459 -0.000007432 0.000000010 28 6 0.000000953 0.000007549 0.000012541 29 6 0.000001504 -0.000001045 -0.000005702 30 6 0.000001781 0.000005558 0.000004889 31 6 -0.000005202 -0.000009108 -0.000014636 32 1 -0.000001893 0.000002396 0.000002120 33 1 -0.000001835 0.000001662 -0.000001265 34 1 0.000002736 0.000002822 0.000002573 35 1 0.000000580 -0.000003702 0.000000874 36 1 0.000002123 -0.000003671 -0.000003036 37 1 0.000001377 0.000001054 -0.000001723 38 1 -0.000001444 0.000001188 0.000000944 39 1 0.000000702 0.000000820 -0.000001025 40 1 0.000000875 -0.000001480 0.000000453 41 1 0.000000279 -0.000002126 -0.000000077 42 1 -0.000000986 -0.000006098 -0.000002316 43 1 -0.000004597 -0.000000922 0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046339 RMS 0.000010535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029492 RMS 0.000005586 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= -2.84D-08 DEPred=-3.53D-08 R= 8.02D-01 Trust test= 8.02D-01 RLast= 5.67D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00533 0.00842 0.01042 0.01170 Eigenvalues --- 0.01296 0.01526 0.01573 0.01721 0.01792 Eigenvalues --- 0.01818 0.01842 0.02015 0.02030 0.02061 Eigenvalues --- 0.02069 0.02102 0.02123 0.02131 0.02138 Eigenvalues --- 0.02166 0.02166 0.02185 0.02196 0.02200 Eigenvalues --- 0.02235 0.02284 0.02308 0.02378 0.02449 Eigenvalues --- 0.02481 0.02504 0.02577 0.03570 0.05467 Eigenvalues --- 0.05536 0.05691 0.06536 0.06607 0.07837 Eigenvalues --- 0.07900 0.08405 0.09257 0.12395 0.12946 Eigenvalues --- 0.15774 0.15878 0.15933 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16011 0.16102 0.16180 Eigenvalues --- 0.16256 0.17466 0.21703 0.22047 0.22469 Eigenvalues --- 0.22885 0.23115 0.23503 0.23630 0.23709 Eigenvalues --- 0.24039 0.24119 0.24818 0.24955 0.24982 Eigenvalues --- 0.25048 0.25183 0.25573 0.25896 0.26836 Eigenvalues --- 0.27501 0.28851 0.31613 0.33176 0.34263 Eigenvalues --- 0.34411 0.34892 0.34912 0.35250 0.35292 Eigenvalues --- 0.35308 0.35381 0.35467 0.35547 0.35732 Eigenvalues --- 0.35876 0.35901 0.36319 0.36561 0.39953 Eigenvalues --- 0.40585 0.41165 0.41607 0.41806 0.42347 Eigenvalues --- 0.43275 0.44113 0.44483 0.45363 0.45675 Eigenvalues --- 0.46450 0.46631 0.46704 0.47437 0.48272 Eigenvalues --- 0.49109 0.50083 0.51469 0.52214 0.53505 Eigenvalues --- 0.53886 0.54370 0.55835 0.56515 0.59815 Eigenvalues --- 0.60903 0.67524 1.26525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.33673748D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35737 -0.35737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057238 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35979 0.00001 -0.00002 0.00001 -0.00000 3.35978 R2 3.18800 0.00001 -0.00000 0.00001 0.00001 3.18801 R3 2.54928 -0.00000 0.00001 -0.00000 0.00001 2.54929 R4 2.59440 0.00003 -0.00001 0.00002 0.00001 2.59441 R5 1.82737 -0.00001 0.00001 -0.00001 0.00000 1.82737 R6 2.66680 0.00000 -0.00002 -0.00001 -0.00003 2.66676 R7 2.56900 0.00000 -0.00000 0.00000 -0.00000 2.56900 R8 2.49482 -0.00001 -0.00000 -0.00001 -0.00001 2.49481 R9 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R10 2.49484 -0.00000 -0.00000 0.00000 -0.00000 2.49484 R11 2.54455 0.00000 0.00000 0.00000 0.00001 2.54456 R12 2.71869 -0.00001 -0.00001 -0.00001 -0.00002 2.71868 R13 2.53574 -0.00001 0.00001 -0.00002 -0.00001 2.53574 R14 2.52994 0.00000 -0.00001 0.00000 -0.00000 2.52994 R15 2.19751 0.00001 -0.00000 0.00000 0.00000 2.19751 R16 2.04365 -0.00000 0.00000 -0.00000 -0.00000 2.04365 R17 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92769 -0.00001 0.00005 -0.00004 0.00001 2.92770 R19 2.05547 -0.00001 0.00000 -0.00000 0.00000 2.05547 R20 2.06463 -0.00000 0.00000 -0.00000 0.00000 2.06463 R21 2.95219 0.00002 -0.00001 0.00006 0.00005 2.95224 R22 2.78827 0.00001 0.00000 0.00000 0.00001 2.78828 R23 2.64023 0.00000 -0.00001 0.00001 0.00001 2.64023 R24 2.63683 0.00000 -0.00001 -0.00001 -0.00002 2.63681 R25 2.62428 -0.00001 0.00000 -0.00001 -0.00000 2.62427 R26 2.04762 -0.00000 -0.00000 -0.00001 -0.00001 2.04762 R27 2.64285 0.00001 -0.00001 0.00001 -0.00000 2.64284 R28 2.61274 0.00000 0.00000 -0.00000 -0.00000 2.61274 R29 2.06032 -0.00000 -0.00000 -0.00000 -0.00000 2.06032 R30 2.58606 -0.00001 0.00001 -0.00000 0.00001 2.58607 R31 2.61244 0.00001 -0.00000 0.00001 0.00000 2.61245 R32 2.04975 -0.00000 -0.00000 -0.00000 -0.00001 2.04975 R33 2.65226 -0.00001 0.00001 -0.00001 -0.00000 2.65226 R34 2.04514 -0.00000 -0.00000 -0.00000 -0.00001 2.04514 R35 2.77666 0.00001 0.00001 0.00000 0.00001 2.77666 R36 2.64933 0.00000 0.00001 -0.00000 0.00000 2.64934 R37 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R38 2.62058 -0.00000 -0.00000 -0.00000 -0.00001 2.62057 R39 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R40 2.64908 0.00000 -0.00000 0.00000 0.00000 2.64908 R41 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R42 2.65044 0.00000 -0.00000 0.00000 -0.00000 2.65044 R43 2.70204 -0.00001 0.00000 -0.00001 -0.00000 2.70204 R44 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R45 2.05043 -0.00000 0.00000 -0.00000 0.00000 2.05044 R46 2.04969 -0.00000 -0.00000 0.00000 -0.00000 2.04968 A1 1.55101 -0.00000 0.00001 -0.00001 -0.00000 1.55100 A2 1.90139 0.00000 -0.00003 0.00002 -0.00001 1.90138 A3 1.78710 0.00000 0.00000 0.00001 0.00001 1.78711 A4 1.78457 -0.00000 0.00000 -0.00001 -0.00001 1.78456 A5 1.91677 0.00000 -0.00000 0.00001 0.00001 1.91678 A6 2.10946 -0.00000 0.00000 -0.00001 -0.00000 2.10946 A7 2.24873 0.00000 -0.00001 0.00000 -0.00001 2.24872 A8 1.95572 0.00000 0.00001 -0.00001 0.00000 1.95572 A9 2.01123 0.00000 0.00000 -0.00000 -0.00000 2.01123 A10 2.15081 0.00000 -0.00000 0.00001 0.00001 2.15082 A11 2.12110 -0.00000 0.00000 -0.00001 -0.00000 2.12110 A12 1.92499 -0.00000 -0.00000 -0.00001 -0.00001 1.92498 A13 2.21950 0.00000 -0.00001 0.00000 -0.00000 2.21949 A14 2.13870 0.00000 0.00001 0.00001 0.00002 2.13872 A15 1.93045 -0.00001 0.00002 -0.00002 -0.00001 1.93044 A16 1.88063 0.00000 0.00001 0.00000 0.00001 1.88064 A17 1.91730 0.00000 -0.00001 0.00001 -0.00000 1.91729 A18 1.92863 0.00000 -0.00003 0.00002 -0.00001 1.92861 A19 1.88956 -0.00000 0.00001 -0.00001 -0.00001 1.88956 A20 1.91749 0.00000 0.00001 0.00001 0.00002 1.91750 A21 1.82847 -0.00001 0.00001 -0.00003 -0.00002 1.82846 A22 1.95426 0.00000 -0.00003 0.00004 0.00001 1.95427 A23 1.95993 0.00000 -0.00001 0.00002 0.00001 1.95994 A24 1.90573 0.00001 -0.00006 0.00002 -0.00004 1.90570 A25 1.94453 0.00001 -0.00010 0.00007 -0.00003 1.94450 A26 1.87151 -0.00002 0.00017 -0.00011 0.00006 1.87157 A27 2.08517 -0.00001 -0.00004 0.00000 -0.00003 2.08514 A28 2.12483 0.00002 0.00001 -0.00001 0.00001 2.12484 A29 2.06837 -0.00000 0.00002 -0.00000 0.00002 2.06839 A30 2.07463 0.00000 -0.00001 0.00000 -0.00001 2.07462 A31 2.13315 -0.00001 -0.00002 -0.00001 -0.00003 2.13312 A32 2.07357 0.00000 0.00003 0.00001 0.00004 2.07361 A33 2.06660 0.00000 -0.00000 0.00001 0.00001 2.06661 A34 2.09098 -0.00000 -0.00001 -0.00001 -0.00001 2.09096 A35 2.12463 -0.00000 0.00001 -0.00000 0.00001 2.12464 A36 2.07087 -0.00000 -0.00001 0.00000 -0.00001 2.07086 A37 2.06574 -0.00000 0.00002 -0.00001 0.00001 2.06575 A38 2.14550 0.00000 -0.00001 0.00001 0.00000 2.14551 A39 2.09079 0.00000 0.00002 0.00000 0.00002 2.09081 A40 2.05349 0.00001 0.00002 -0.00000 0.00002 2.05351 A41 2.09554 -0.00001 0.00000 -0.00001 -0.00000 2.09554 A42 2.13294 0.00000 -0.00002 0.00001 -0.00002 2.13292 A43 2.22217 -0.00001 -0.00001 -0.00003 -0.00005 2.22213 A44 2.04763 0.00000 0.00002 0.00000 0.00002 2.04765 A45 2.01337 0.00001 -0.00001 0.00003 0.00003 2.01340 A46 1.96785 0.00000 -0.00001 0.00001 0.00000 1.96785 A47 2.19516 -0.00001 0.00001 -0.00003 -0.00002 2.19514 A48 2.11875 0.00001 -0.00000 0.00002 0.00001 2.11876 A49 1.95043 0.00000 -0.00000 -0.00000 -0.00000 1.95043 A50 2.10218 -0.00000 -0.00001 -0.00001 -0.00002 2.10216 A51 2.23045 0.00000 0.00002 0.00001 0.00002 2.23048 A52 1.99970 0.00000 -0.00001 0.00001 0.00000 1.99970 A53 2.09751 0.00000 -0.00001 -0.00001 -0.00001 2.09750 A54 2.18588 -0.00000 0.00002 -0.00000 0.00001 2.18590 A55 2.12119 0.00001 0.00001 0.00001 0.00002 2.12121 A56 2.07933 -0.00000 -0.00000 -0.00001 -0.00001 2.07932 A57 2.08267 -0.00000 -0.00001 -0.00000 -0.00001 2.08265 A58 2.10405 0.00000 0.00001 0.00000 0.00001 2.10406 A59 2.10729 0.00000 0.00001 0.00000 0.00001 2.10730 A60 2.07177 -0.00000 -0.00002 -0.00000 -0.00002 2.07175 A61 2.08785 -0.00000 0.00000 0.00000 0.00000 2.08786 A62 2.10176 0.00000 -0.00000 0.00000 -0.00000 2.10176 A63 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A64 2.09972 -0.00000 -0.00001 -0.00000 -0.00001 2.09971 A65 2.09092 0.00000 0.00000 0.00000 0.00000 2.09093 A66 2.09254 0.00000 0.00000 0.00000 0.00001 2.09254 A67 2.08719 0.00000 0.00000 0.00000 0.00001 2.08720 A68 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A69 2.10283 -0.00000 -0.00000 0.00000 -0.00000 2.10283 A70 2.10487 0.00000 0.00000 0.00000 0.00001 2.10488 A71 2.07871 -0.00000 -0.00000 -0.00001 -0.00001 2.07870 A72 2.09960 0.00000 -0.00000 0.00000 0.00000 2.09961 A73 3.14145 0.00000 -0.00000 0.00001 0.00001 3.14145 A74 3.14127 0.00001 -0.00005 0.00015 0.00011 3.14138 D1 -0.00759 -0.00000 -0.00002 0.00002 0.00001 -0.00758 D2 3.07687 -0.00000 -0.00001 -0.00000 -0.00001 3.07685 D3 0.00053 0.00000 0.00001 -0.00002 -0.00000 0.00053 D4 3.12606 0.00000 0.00008 0.00001 0.00009 3.12615 D5 -2.88021 -0.00000 -0.00021 -0.00028 -0.00049 -2.88070 D6 -0.81687 0.00000 -0.00029 -0.00026 -0.00054 -0.81741 D7 1.28985 -0.00001 -0.00009 -0.00036 -0.00045 1.28940 D8 0.00389 -0.00002 0.00013 -0.00040 -0.00027 0.00362 D9 3.13618 0.00000 -0.00001 0.00000 -0.00000 3.13617 D10 -0.01132 0.00001 -0.00008 0.00025 0.00017 -0.01116 D11 3.12995 0.00001 -0.00003 0.00011 0.00008 3.13003 D12 -0.01182 -0.00001 0.00006 -0.00020 -0.00013 -0.01195 D13 -3.02757 -0.00001 0.00012 -0.00025 -0.00012 -3.02769 D14 0.00489 0.00002 -0.00012 0.00038 0.00026 0.00515 D15 -3.12757 -0.00000 0.00001 -0.00002 -0.00001 -3.12758 D16 0.01535 -0.00000 0.00001 -0.00004 -0.00003 0.01533 D17 -3.12594 0.00000 -0.00004 0.00010 0.00006 -3.12588 D18 3.01818 -0.00000 -0.00005 0.00002 -0.00004 3.01814 D19 -0.12312 0.00001 -0.00010 0.00015 0.00005 -0.12307 D20 1.75190 0.00000 -0.00005 0.00001 -0.00004 1.75186 D21 -0.35788 0.00000 -0.00003 0.00001 -0.00002 -0.35790 D22 -2.44641 -0.00000 -0.00004 -0.00001 -0.00005 -2.44646 D23 -1.23751 0.00000 0.00002 -0.00005 -0.00003 -1.23754 D24 2.93590 0.00000 0.00004 -0.00005 -0.00001 2.93588 D25 0.84737 -0.00000 0.00003 -0.00008 -0.00004 0.84733 D26 0.01278 0.00000 0.00001 -0.00003 -0.00001 0.01277 D27 -3.07450 0.00000 0.00001 0.00000 0.00001 -3.07449 D28 -0.01262 0.00000 -0.00000 0.00002 0.00001 -0.01261 D29 -3.14007 -0.00000 -0.00006 0.00001 -0.00005 -3.14012 D30 1.20783 0.00000 -0.00007 0.00002 -0.00005 1.20778 D31 -0.88818 -0.00000 -0.00001 -0.00002 -0.00003 -0.88821 D32 -2.95210 0.00000 -0.00013 0.00007 -0.00006 -2.95216 D33 -2.99435 -0.00000 -0.00007 0.00002 -0.00005 -2.99439 D34 1.19283 -0.00000 -0.00001 -0.00002 -0.00003 1.19280 D35 -0.87109 0.00000 -0.00013 0.00007 -0.00006 -0.87115 D36 -0.89369 0.00000 -0.00008 0.00004 -0.00004 -0.89373 D37 -2.98970 -0.00000 -0.00002 -0.00000 -0.00002 -2.98972 D38 1.22956 0.00000 -0.00014 0.00008 -0.00005 1.22951 D39 -0.08483 0.00000 -0.00016 0.00011 -0.00006 -0.08488 D40 -3.11957 0.00000 -0.00014 0.00015 0.00001 -3.11956 D41 1.93199 -0.00001 -0.00020 0.00011 -0.00010 1.93189 D42 -1.10275 -0.00001 -0.00018 0.00015 -0.00003 -1.10278 D43 -2.24210 0.00001 -0.00025 0.00013 -0.00012 -2.24222 D44 1.00634 0.00001 -0.00023 0.00018 -0.00005 1.00629 D45 0.13782 -0.00000 0.00033 -0.00015 0.00018 0.13801 D46 -3.00799 -0.00000 0.00020 -0.00006 0.00014 -3.00785 D47 -1.90720 0.00000 0.00039 -0.00017 0.00022 -1.90699 D48 1.23017 0.00001 0.00026 -0.00008 0.00017 1.23034 D49 2.29161 -0.00001 0.00041 -0.00017 0.00024 2.29186 D50 -0.85420 -0.00001 0.00028 -0.00008 0.00020 -0.85400 D51 -3.06467 0.00000 0.00003 0.00004 0.00007 -3.06461 D52 0.01093 -0.00000 0.00003 0.00001 0.00004 0.01097 D53 -0.02648 0.00000 0.00001 -0.00001 0.00000 -0.02648 D54 3.04913 0.00000 0.00001 -0.00003 -0.00002 3.04911 D55 0.02162 -0.00000 -0.00006 0.00000 -0.00005 0.02156 D56 3.11035 -0.00000 -0.00005 -0.00011 -0.00016 3.11019 D57 -3.01412 -0.00000 -0.00003 0.00005 0.00002 -3.01410 D58 0.07461 -0.00000 -0.00003 -0.00006 -0.00009 0.07452 D59 3.13701 0.00000 0.00000 -0.00001 -0.00001 3.13700 D60 -0.05231 0.00000 0.00005 0.00004 0.00008 -0.05223 D61 0.05912 0.00000 -0.00000 0.00001 0.00001 0.05913 D62 -3.13020 0.00000 0.00004 0.00006 0.00011 -3.13009 D63 -3.10514 -0.00000 -0.00003 0.00005 0.00002 -3.10512 D64 0.08463 -0.00000 -0.00007 0.00002 -0.00005 0.08458 D65 0.08483 -0.00000 -0.00007 -0.00000 -0.00008 0.08475 D66 -3.00858 -0.00000 -0.00011 -0.00003 -0.00015 -3.00873 D67 -0.03697 -0.00000 0.00005 -0.00006 -0.00001 -0.03699 D68 3.05410 -0.00000 0.00009 -0.00003 0.00006 3.05416 D69 3.04513 0.00000 0.00000 -0.00001 -0.00001 3.04512 D70 -0.04236 0.00000 0.00000 0.00010 0.00010 -0.04226 D71 0.06658 0.00000 -0.00019 0.00015 -0.00004 0.06654 D72 -3.13674 0.00000 -0.00019 0.00012 -0.00006 -3.13681 D73 -3.07086 0.00000 -0.00006 0.00006 0.00001 -3.07086 D74 0.00899 0.00000 -0.00005 0.00003 -0.00002 0.00897 D75 0.00673 -0.00000 -0.00001 0.00000 -0.00001 0.00672 D76 3.13335 -0.00000 0.00005 0.00001 0.00006 3.13341 D77 -3.11734 -0.00000 -0.00008 -0.00002 -0.00010 -3.11744 D78 0.00928 0.00000 -0.00002 -0.00002 -0.00003 0.00925 D79 -2.98208 -0.00000 -0.00079 -0.00017 -0.00096 -2.98304 D80 0.15693 -0.00000 -0.00079 -0.00016 -0.00096 0.15597 D81 0.17526 -0.00001 -0.00086 -0.00018 -0.00104 0.17422 D82 -2.96892 -0.00001 -0.00086 -0.00017 -0.00103 -2.96995 D83 -3.13929 -0.00000 -0.00003 0.00001 -0.00002 -3.13931 D84 0.01521 -0.00000 -0.00009 -0.00001 -0.00009 0.01512 D85 0.00489 -0.00000 -0.00003 -0.00000 -0.00003 0.00486 D86 -3.12379 -0.00000 -0.00008 -0.00002 -0.00010 -3.12389 D87 3.13947 0.00000 0.00003 -0.00001 0.00002 3.13950 D88 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00008 D89 -0.00464 0.00000 0.00003 0.00000 0.00003 -0.00461 D90 3.13914 0.00000 0.00001 0.00000 0.00001 3.13915 D91 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00177 D92 -3.13902 -0.00000 -0.00001 -0.00000 -0.00002 -3.13903 D93 3.12717 0.00000 0.00006 0.00001 0.00007 3.12724 D94 -0.01007 0.00000 0.00004 0.00001 0.00005 -0.01002 D95 -0.00163 -0.00000 0.00002 -0.00000 0.00002 -0.00162 D96 -3.14128 -0.00000 0.00002 -0.00001 0.00001 -3.14127 D97 3.13563 0.00000 0.00003 0.00000 0.00004 3.13566 D98 -0.00402 -0.00000 0.00003 -0.00001 0.00003 -0.00399 D99 0.00188 0.00000 -0.00002 0.00000 -0.00001 0.00186 D100 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D101 3.14152 0.00000 -0.00002 0.00001 -0.00000 3.14151 D102 -0.00183 0.00000 -0.00000 0.00001 0.00001 -0.00182 D103 0.00129 -0.00000 -0.00001 -0.00000 -0.00001 0.00128 D104 3.14066 -0.00000 0.00001 -0.00000 0.00001 3.14067 D105 -3.13854 -0.00000 -0.00002 -0.00000 -0.00002 -3.13856 D106 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003131 0.000006 NO RMS Displacement 0.000572 0.000004 NO Predicted change in Energy=-2.168374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177297 5.332362 7.761527 2 9 0 -0.077890 7.409643 1.258640 3 9 0 2.973213 10.137190 4.857259 4 8 0 2.675702 5.906369 5.075749 5 1 0 1.726094 5.733943 5.015649 6 7 0 4.845033 6.192944 1.561970 7 7 0 4.821610 8.206901 2.593876 8 7 0 4.676592 7.208471 3.493147 9 7 0 1.863516 7.714015 8.779351 10 7 0 -0.056074 9.155329 15.989317 11 6 0 4.921980 7.546029 1.455398 12 6 0 4.681600 6.019826 2.860521 13 6 0 4.391196 7.494538 4.873895 14 6 0 2.883279 7.298966 5.170852 15 6 0 2.045354 8.088305 4.114688 16 6 0 1.300165 7.385904 3.164236 17 6 0 0.634463 8.097471 2.174783 18 6 0 0.641277 9.495632 2.143307 19 6 0 1.414171 10.175749 3.066161 20 6 0 2.116244 9.477990 4.011142 21 6 0 2.522787 7.829218 6.499747 22 6 0 2.177127 7.105070 7.625486 23 6 0 1.762283 5.490705 9.389021 24 6 0 1.639891 6.837108 9.765950 25 6 0 1.280359 7.312255 11.109062 26 6 0 1.223502 6.439518 12.204787 27 6 0 0.879169 6.909475 13.463214 28 6 0 0.587960 8.269376 13.639304 29 6 0 0.645670 9.152204 12.550987 30 6 0 0.990596 8.671767 11.297752 31 6 0 0.232881 8.758070 14.935295 32 1 0 5.063789 8.059303 0.514131 33 1 0 4.564540 5.082893 3.383998 34 1 0 1.272589 6.303048 3.136898 35 1 0 0.000219 10.000490 1.420215 36 1 0 2.528598 8.906723 6.624157 37 1 0 1.608957 4.613280 10.003725 38 1 0 1.459094 5.386833 12.088145 39 1 0 0.838139 6.232662 14.310101 40 1 0 0.419181 10.203634 12.694222 41 1 0 1.037926 9.344111 10.447946 42 1 0 4.687332 8.523079 5.067571 43 1 0 4.957586 6.817603 5.517815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.189472 0.000000 3 F 5.670505 5.449660 0.000000 4 O 2.791289 4.940892 4.246893 0.000000 5 H 2.811529 4.491931 4.579190 0.967004 0.000000 6 N 6.803817 5.080112 5.469892 4.139416 4.676148 7 N 6.477653 5.140387 3.502212 4.007127 4.643568 8 N 5.290116 5.257242 3.652355 2.864203 3.632862 9 N 2.608964 7.773210 4.741942 4.200465 4.255000 10 N 9.343423 14.833770 11.578573 11.710010 11.631999 11 C 7.225017 5.005598 4.699411 4.565215 5.115929 12 C 5.546530 5.210601 4.884489 2.990608 3.668967 13 C 4.232584 5.748913 2.999094 2.346475 3.197273 14 C 3.328294 4.907766 2.856912 1.411191 1.952553 15 C 4.572971 3.622948 2.368600 2.466135 2.540999 16 C 5.110917 2.351785 3.637993 2.781188 2.517562 17 C 6.421672 1.349026 4.101936 4.169315 3.853368 18 C 7.159370 2.377222 3.635252 5.061710 4.855665 19 C 6.788757 3.625565 2.374896 4.884415 4.860807 20 C 5.590648 4.082713 1.372900 3.768668 3.896041 21 C 2.818819 5.865899 2.868342 2.397604 2.688391 22 C 1.777920 6.761257 4.182175 2.861228 2.982394 23 C 1.687023 8.554043 6.602503 4.428480 4.380281 24 C 2.563352 8.697866 6.063294 4.892562 4.877475 25 C 3.991299 9.944101 7.066191 6.350147 6.310264 26 C 4.677401 11.065844 8.409544 7.294952 7.241142 27 C 6.056539 12.252255 9.426857 8.636164 8.570911 28 C 6.760200 12.428328 9.289912 9.125620 9.060419 29 C 6.314744 11.448893 8.098216 8.398551 8.344647 30 C 5.006473 10.174398 6.896244 7.014295 6.973994 31 C 8.184080 13.746480 10.534619 10.550366 10.477328 32 H 8.263946 5.235763 5.248894 5.580900 6.067221 33 H 4.992386 5.610978 5.499885 2.666053 3.338102 34 H 4.811229 2.564410 4.533477 2.425948 2.014759 35 H 8.169658 2.597054 4.546499 6.105978 5.840309 36 H 3.767370 6.150106 2.198559 3.379547 3.646621 37 H 2.422300 9.334967 7.672085 5.205283 5.113756 38 H 4.386161 11.123501 8.783175 7.136088 7.086041 39 H 6.744457 13.136401 10.447971 9.421060 9.350081 40 H 7.152045 11.782445 8.242905 9.033245 8.980348 41 H 4.960760 9.456772 5.969094 6.584898 6.558714 42 H 4.872201 6.201212 2.363850 3.300590 4.068280 43 H 3.869133 6.621714 3.923484 2.496551 3.445145 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188404 1.351511 0.000000 9 N 7.955733 6.874108 6.009403 0.000000 10 N 15.522401 14.287378 13.503432 7.599067 0.000000 11 C 1.359454 1.320211 2.080043 7.938684 15.446866 12 C 1.320195 2.207714 1.346521 6.770851 14.305322 13 C 3.587333 2.427180 1.438662 4.657245 12.086731 14 C 4.253915 3.349967 2.457408 3.772725 11.363322 15 C 4.236385 3.167733 2.843208 4.683187 12.106253 16 C 4.068968 3.660591 3.397047 5.652835 13.017410 17 C 4.661723 4.209491 4.343640 6.728888 13.872176 18 C 5.377478 4.397616 4.830833 6.978905 13.867737 19 C 5.467736 3.963592 4.430626 6.237194 13.046488 20 C 4.923034 3.308069 3.460407 5.090314 12.177839 21 C 5.696653 4.547864 3.750180 2.375817 9.922754 22 C 6.686997 5.790028 4.830553 1.341854 8.896315 23 C 8.441518 7.931659 6.797445 2.307608 7.765294 24 C 8.831374 7.964817 6.979077 1.338787 6.854251 25 C 10.252157 9.265487 8.339505 2.434961 5.385152 26 C 11.244814 10.413436 9.402542 3.710468 4.830695 27 C 12.565075 11.634805 10.672960 4.853328 3.507098 28 C 12.972904 11.829166 10.990311 5.055156 2.592731 29 C 12.130555 10.838641 10.103014 4.216251 3.509212 30 C 10.760423 9.521042 8.754408 2.832247 4.831163 31 C 14.376983 13.178424 12.372169 6.453268 1.162873 32 H 2.151538 2.098994 3.122239 8.869884 16.336942 33 H 2.151901 3.232616 2.131326 6.582413 14.029571 34 H 3.905750 4.063875 3.540331 5.846136 13.231989 35 H 6.163581 5.276387 5.827597 7.928224 14.593704 36 H 6.193239 4.689438 4.159467 2.551421 9.718465 37 H 9.177731 8.839746 7.650688 3.343418 7.696093 38 H 11.086693 10.459467 9.356530 4.065397 5.631735 39 H 13.363069 12.531385 11.519220 5.816786 3.487315 40 H 12.633322 11.197559 10.571487 4.859066 3.490339 41 H 10.167816 8.791810 8.134499 2.474473 5.651484 42 H 4.212320 2.497432 2.051127 4.733480 11.924101 43 H 4.006442 3.240071 2.081110 4.584151 11.842893 11 12 13 14 15 11 C 0.000000 12 C 2.088408 0.000000 13 C 3.459841 2.512525 0.000000 14 C 4.245225 3.194963 1.549272 0.000000 15 C 3.954853 3.577895 2.536124 1.562260 0.000000 16 C 4.007906 3.659579 3.534007 2.557404 1.397152 17 C 4.382283 4.600670 4.664951 3.830301 2.398735 18 C 4.753797 5.377717 5.051968 4.360957 2.799705 19 C 4.670622 5.290565 4.395392 3.855370 2.419757 20 C 4.258692 4.456891 3.139081 2.584843 1.395339 21 C 5.593012 4.601993 2.499271 1.475495 2.446135 22 C 6.767470 5.491360 3.553173 2.561538 3.648262 23 C 8.783531 7.171032 5.595793 4.724341 5.886106 24 C 8.963255 7.589788 5.651026 4.782703 5.802297 25 C 10.320333 9.015389 6.970498 6.150762 7.078753 26 C 11.421579 9.972456 8.055392 7.278032 8.297207 27 C 12.686102 11.298985 9.298013 8.539991 9.494450 28 C 12.952008 11.747362 9.586312 8.827506 9.637172 29 C 11.999113 10.954709 8.701412 7.931443 8.617548 30 C 10.658095 9.583484 7.363144 6.557876 7.283499 31 C 14.323558 13.156338 10.959921 10.222424 10.991778 32 H 1.081455 3.132265 4.447345 5.197864 4.698489 33 H 3.148698 1.079618 2.840047 3.306125 3.989073 34 H 4.206007 3.431903 3.763311 2.779054 2.177242 35 H 5.499941 6.311537 6.122775 5.447710 3.885771 36 H 5.856265 5.209083 2.920095 2.196082 2.683425 37 H 9.625540 7.902206 6.508276 5.673928 6.851788 38 H 11.388986 9.794604 8.067531 7.316659 8.439056 39 H 13.551608 12.079336 10.161621 9.425788 10.432987 40 H 12.395533 11.505396 9.180067 8.432673 8.984846 41 H 9.959161 9.049654 6.762794 5.952786 6.534685 42 H 3.749331 3.337271 1.087706 2.182596 2.842017 43 H 4.127360 2.788158 1.092553 2.157509 3.473405 16 17 18 19 20 16 C 0.000000 17 C 1.388706 0.000000 18 C 2.434622 1.398532 0.000000 19 C 2.793896 2.392015 1.382601 0.000000 20 C 2.400012 2.733811 2.380052 1.368490 0.000000 21 C 3.580079 4.726843 5.029473 4.304039 3.012786 22 C 4.555292 5.751072 6.174781 5.549650 4.324111 23 C 6.523288 7.753221 8.354429 7.877143 6.704127 24 C 6.633190 7.760490 8.134474 7.488968 6.349722 25 C 7.945192 8.991945 9.249883 8.538487 7.467903 26 C 9.090274 10.183160 10.531487 9.874728 8.784368 27 C 10.318584 11.353409 11.614005 10.911164 9.872654 28 C 10.536356 11.465903 11.561336 10.775352 9.823334 29 C 9.573885 10.429678 10.413346 9.570797 8.671659 30 C 8.240349 9.147962 9.198078 8.378572 7.416991 31 C 11.898729 12.783908 12.819741 12.011727 11.108666 32 H 4.652031 4.730555 4.927055 4.930711 4.788505 33 H 4.001037 5.098567 6.033538 5.996918 5.069945 34 H 1.083552 2.133735 3.402701 3.875934 3.399458 35 H 3.401107 2.143156 1.090274 2.176951 3.385775 36 H 3.974040 4.903016 4.897634 3.938491 2.706331 37 H 7.386569 8.624474 9.303759 8.894312 7.735230 38 H 9.146458 10.310302 10.791241 10.214300 9.077851 39 H 11.214889 12.279452 12.598278 11.929205 10.873558 40 H 9.976792 10.730371 10.576976 9.679377 8.877075 41 H 7.546905 8.376282 8.315487 7.438005 6.527873 42 H 4.048302 4.997510 5.086034 4.177384 2.939113 43 H 4.386232 5.612781 6.098333 5.462924 4.173841 21 22 23 24 25 21 C 0.000000 22 C 1.382446 0.000000 23 C 3.794063 2.426588 0.000000 24 C 3.525885 2.223063 1.403516 0.000000 25 C 4.801735 3.603113 2.551242 1.469347 0.000000 26 C 6.013891 4.724654 3.019779 2.505870 1.401969 27 C 7.213687 5.983479 4.403618 3.775408 2.421821 28 C 7.410166 6.328275 5.212001 4.261552 2.792422 29 C 6.472354 5.549475 4.965020 3.755606 2.422269 30 C 5.106697 4.165085 3.789183 2.476687 1.402796 31 C 8.790046 7.742468 6.616335 5.691388 4.222280 32 H 6.506707 7.734000 9.811286 9.940472 11.274972 33 H 4.628060 5.270594 6.639221 7.236031 8.685189 34 H 3.898839 4.648533 6.323666 6.660665 8.035793 35 H 6.072843 7.185247 9.324425 9.074513 10.136031 36 H 1.084679 2.090967 4.461041 3.865742 4.920853 37 H 4.843056 3.491111 1.082240 2.236717 2.934998 38 H 6.190870 4.835622 2.718084 2.743825 2.167441 39 H 8.147923 6.872995 5.061775 4.653759 3.407012 40 H 6.959492 6.195447 5.911005 4.625842 3.407995 41 H 4.481962 3.778539 4.061373 2.666935 2.150415 42 H 2.686601 3.854193 6.035407 5.848432 7.040822 43 H 2.813503 3.500837 5.191999 5.390188 6.710344 26 27 28 29 30 26 C 0.000000 27 C 1.386746 0.000000 28 C 2.410422 1.401835 0.000000 29 C 2.795069 2.432388 1.402550 0.000000 30 C 2.420722 2.794158 2.409751 1.385782 0.000000 31 C 3.716542 2.449900 1.429859 2.451665 3.716625 32 H 12.411404 13.656937 13.868934 12.868571 11.543505 33 H 9.529390 10.886182 11.451557 10.768032 9.395775 34 H 9.069049 10.351587 10.706806 9.855749 8.502346 35 H 11.422956 12.464380 12.355093 11.181694 10.015592 36 H 6.239696 7.313161 7.306474 6.223583 4.925763 37 H 2.885896 4.215824 5.256131 5.293231 4.304439 38 H 1.085013 2.132033 3.387333 3.879935 3.411012 39 H 2.150265 1.084885 2.158880 3.413979 3.879010 40 H 3.880084 3.413858 2.159402 1.085044 2.150177 41 H 3.399646 3.878724 3.397394 2.147900 1.084646 42 H 8.202389 9.359094 9.504936 8.528326 7.245904 43 H 7.668241 8.931478 9.335944 8.573709 7.251386 31 32 33 34 35 31 C 0.000000 32 H 15.224845 0.000000 33 H 12.872554 4.164662 0.000000 34 H 12.095879 4.933208 3.519485 0.000000 35 H 13.574061 5.498085 6.990868 4.270480 0.000000 36 H 8.623655 6.669163 5.409747 4.529642 5.888127 37 H 6.587355 10.670676 7.264763 7.079673 10.260931 38 H 4.579857 12.413450 9.246531 8.999948 11.714046 39 H 2.671121 14.543780 11.601196 11.181868 13.455400 40 H 2.673345 13.210797 11.405536 10.357863 11.283618 41 H 4.596504 10.795322 8.971863 7.921777 9.110850 42 H 10.829096 4.592453 3.832020 4.507383 6.120047 43 H 10.713411 5.156545 2.777927 4.417322 7.176112 36 37 38 39 40 36 H 0.000000 37 H 5.540836 0.000000 38 H 6.587004 2.228374 0.000000 39 H 8.311557 4.664915 2.457254 0.000000 40 H 6.555708 6.317151 4.964909 4.307576 0.000000 41 H 4.127320 4.785830 4.304380 4.963595 2.483422 42 H 2.688917 7.009175 8.339425 10.270670 8.899841 43 H 3.389454 6.016289 7.579959 9.727090 9.141288 41 42 43 41 H 0.000000 42 H 6.552914 0.000000 43 H 6.786248 1.784491 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398793 0.0578306 0.0549844 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4006553571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3558584002 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000741 -0.000384 0.000168 Rot= 1.000000 0.000006 -0.000003 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2891 1247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1198 807. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810519 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 0.000000296 -0.000015677 -0.000002556 2 9 -0.000000468 0.000002132 0.000003693 3 9 0.000012896 0.000018329 0.000017558 4 8 -0.000011755 -0.000009677 -0.000011985 5 1 0.000011131 -0.000000247 0.000001072 6 7 0.000000843 -0.000002670 0.000006346 7 7 -0.000003466 0.000000277 0.000002650 8 7 -0.000012051 0.000002858 0.000000501 9 7 -0.000004057 -0.000004824 -0.000012621 10 7 -0.000000061 0.000001742 0.000006450 11 6 0.000004184 -0.000002143 -0.000001529 12 6 0.000004188 0.000000517 -0.000013028 13 6 0.000002889 -0.000004709 0.000000027 14 6 0.000037315 0.000007438 -0.000002242 15 6 -0.000004841 0.000001714 0.000010600 16 6 -0.000006339 0.000006392 -0.000002322 17 6 0.000001093 -0.000020795 -0.000006807 18 6 -0.000000173 0.000017494 0.000002926 19 6 0.000012461 -0.000003085 0.000011067 20 6 -0.000030160 -0.000009499 -0.000031457 21 6 -0.000013239 0.000015003 0.000001079 22 6 -0.000004128 0.000016941 0.000009971 23 6 0.000004885 0.000006775 0.000008663 24 6 -0.000001636 -0.000007432 -0.000002261 25 6 0.000000738 -0.000005507 0.000003954 26 6 -0.000001612 -0.000001026 -0.000001044 27 6 0.000001438 -0.000005846 0.000002114 28 6 -0.000001672 0.000004499 0.000010014 29 6 0.000000655 0.000001020 -0.000004905 30 6 0.000002305 0.000004630 0.000004348 31 6 0.000001882 -0.000006963 -0.000012754 32 1 -0.000001301 0.000001423 0.000001743 33 1 -0.000002057 0.000003446 -0.000000746 34 1 0.000000863 0.000000563 0.000004252 35 1 -0.000001132 -0.000003680 0.000001391 36 1 0.000002471 -0.000002607 -0.000002553 37 1 0.000001200 0.000000797 -0.000001289 38 1 -0.000001586 0.000001558 0.000001435 39 1 0.000000654 0.000000515 -0.000001293 40 1 0.000000866 -0.000001749 0.000000176 41 1 0.000000009 -0.000001757 0.000000441 42 1 0.000000453 -0.000006648 -0.000002318 43 1 -0.000003980 0.000000481 0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037315 RMS 0.000008221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027669 RMS 0.000004805 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= -2.95D-08 DEPred=-2.17D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.33D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00532 0.00728 0.01072 0.01179 Eigenvalues --- 0.01310 0.01514 0.01572 0.01693 0.01792 Eigenvalues --- 0.01818 0.01842 0.02015 0.02035 0.02061 Eigenvalues --- 0.02069 0.02105 0.02123 0.02131 0.02146 Eigenvalues --- 0.02166 0.02166 0.02184 0.02196 0.02200 Eigenvalues --- 0.02239 0.02287 0.02327 0.02400 0.02463 Eigenvalues --- 0.02502 0.02535 0.02598 0.03572 0.05515 Eigenvalues --- 0.05557 0.06233 0.06547 0.07152 0.07767 Eigenvalues --- 0.07993 0.08406 0.09265 0.12393 0.13028 Eigenvalues --- 0.15764 0.15838 0.15948 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16014 0.16112 0.16190 Eigenvalues --- 0.16247 0.17106 0.20832 0.22046 0.22538 Eigenvalues --- 0.22932 0.23106 0.23652 0.23748 0.23905 Eigenvalues --- 0.24021 0.24224 0.24898 0.24981 0.25001 Eigenvalues --- 0.25043 0.25125 0.25557 0.25894 0.27038 Eigenvalues --- 0.27279 0.28870 0.32342 0.33296 0.34283 Eigenvalues --- 0.34408 0.34901 0.35036 0.35255 0.35295 Eigenvalues --- 0.35309 0.35381 0.35459 0.35559 0.35732 Eigenvalues --- 0.35890 0.35981 0.36295 0.37107 0.39852 Eigenvalues --- 0.40506 0.41197 0.41583 0.42172 0.42344 Eigenvalues --- 0.43310 0.44495 0.44758 0.45365 0.45786 Eigenvalues --- 0.46445 0.46664 0.46713 0.47468 0.48252 Eigenvalues --- 0.49064 0.50340 0.51562 0.52224 0.53474 Eigenvalues --- 0.54019 0.54281 0.55717 0.56517 0.59950 Eigenvalues --- 0.60535 0.66293 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.44492090D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.38433 -1.23051 -0.15382 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00097336 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 0.00001 -0.00001 0.00003 0.00002 3.35980 R2 3.18801 0.00000 0.00001 0.00001 0.00002 3.18803 R3 2.54929 -0.00000 0.00001 -0.00001 0.00000 2.54929 R4 2.59441 0.00003 0.00000 0.00003 0.00003 2.59443 R5 1.82737 -0.00001 0.00001 -0.00000 0.00001 1.82738 R6 2.66676 0.00001 -0.00005 0.00002 -0.00003 2.66674 R7 2.56900 -0.00000 -0.00000 -0.00000 -0.00000 2.56899 R8 2.49481 -0.00001 -0.00001 -0.00000 -0.00002 2.49479 R9 2.55399 -0.00000 -0.00000 -0.00001 -0.00001 2.55397 R10 2.49484 0.00000 -0.00000 0.00000 0.00000 2.49484 R11 2.54456 0.00000 0.00001 0.00000 0.00001 2.54457 R12 2.71868 0.00000 -0.00003 0.00001 -0.00002 2.71866 R13 2.53574 -0.00001 -0.00001 -0.00001 -0.00002 2.53571 R14 2.52994 0.00001 -0.00001 0.00001 -0.00000 2.52994 R15 2.19751 0.00001 -0.00000 0.00000 0.00000 2.19751 R16 2.04365 -0.00000 -0.00000 -0.00000 -0.00000 2.04365 R17 2.04018 -0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92770 -0.00001 0.00003 -0.00002 0.00001 2.92771 R19 2.05547 -0.00001 0.00000 -0.00000 -0.00000 2.05546 R20 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06462 R21 2.95224 0.00000 0.00007 -0.00000 0.00007 2.95231 R22 2.78828 0.00001 0.00001 0.00001 0.00003 2.78831 R23 2.64023 -0.00000 0.00001 -0.00000 0.00000 2.64024 R24 2.63681 0.00001 -0.00004 0.00001 -0.00003 2.63678 R25 2.62427 -0.00001 -0.00000 -0.00001 -0.00001 2.62427 R26 2.04762 -0.00000 -0.00001 0.00000 -0.00001 2.04761 R27 2.64284 0.00001 -0.00001 0.00002 0.00001 2.64285 R28 2.61274 0.00000 -0.00000 -0.00000 -0.00001 2.61273 R29 2.06032 -0.00000 -0.00000 0.00000 -0.00000 2.06032 R30 2.58607 -0.00001 0.00001 -0.00002 -0.00001 2.58607 R31 2.61245 0.00001 0.00001 0.00001 0.00001 2.61246 R32 2.04975 -0.00000 -0.00001 -0.00000 -0.00001 2.04974 R33 2.65226 -0.00001 0.00000 -0.00001 -0.00001 2.65225 R34 2.04514 -0.00000 -0.00001 -0.00000 -0.00001 2.04513 R35 2.77666 0.00001 0.00001 0.00001 0.00002 2.77668 R36 2.64934 0.00000 0.00001 0.00000 0.00001 2.64934 R37 2.65090 0.00000 0.00001 0.00001 0.00001 2.65091 R38 2.62057 0.00000 -0.00001 -0.00000 -0.00001 2.62056 R39 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R40 2.64908 0.00000 0.00000 0.00000 0.00001 2.64909 R41 2.05014 -0.00000 0.00000 -0.00000 0.00000 2.05014 R42 2.65044 0.00000 -0.00000 0.00000 -0.00000 2.65043 R43 2.70204 -0.00001 -0.00000 -0.00001 -0.00001 2.70203 R44 2.61875 -0.00000 -0.00000 -0.00000 -0.00001 2.61874 R45 2.05044 -0.00000 0.00000 -0.00000 0.00000 2.05044 R46 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 A1 1.55100 -0.00000 -0.00000 -0.00001 -0.00001 1.55100 A2 1.90138 0.00000 -0.00003 0.00003 0.00001 1.90139 A3 1.78711 -0.00000 0.00002 -0.00002 -0.00000 1.78711 A4 1.78456 -0.00000 -0.00001 0.00000 -0.00001 1.78456 A5 1.91678 -0.00000 0.00001 -0.00001 -0.00000 1.91678 A6 2.10946 -0.00000 -0.00000 0.00000 -0.00000 2.10945 A7 2.24872 0.00001 -0.00001 0.00003 0.00001 2.24873 A8 1.95572 0.00000 0.00001 0.00001 0.00002 1.95573 A9 2.01123 0.00000 -0.00000 0.00001 0.00001 2.01124 A10 2.15082 0.00000 0.00001 -0.00001 0.00001 2.15083 A11 2.12110 -0.00000 -0.00001 -0.00001 -0.00001 2.12109 A12 1.92498 0.00000 -0.00002 0.00002 0.00000 1.92498 A13 2.21949 -0.00000 -0.00001 -0.00000 -0.00001 2.21948 A14 2.13872 -0.00000 0.00003 -0.00002 0.00001 2.13873 A15 1.93044 0.00000 -0.00000 0.00001 0.00001 1.93045 A16 1.88064 -0.00000 0.00002 -0.00000 0.00002 1.88066 A17 1.91729 0.00000 -0.00001 -0.00000 -0.00001 1.91728 A18 1.92861 0.00000 -0.00003 0.00002 -0.00001 1.92860 A19 1.88956 -0.00000 -0.00001 -0.00002 -0.00003 1.88953 A20 1.91750 0.00000 0.00003 -0.00001 0.00002 1.91752 A21 1.82846 -0.00001 -0.00002 -0.00001 -0.00002 1.82844 A22 1.95427 -0.00000 -0.00000 -0.00004 -0.00004 1.95422 A23 1.95994 0.00001 0.00001 0.00004 0.00005 1.95999 A24 1.90570 0.00001 -0.00008 0.00006 -0.00002 1.90567 A25 1.94450 0.00001 -0.00008 0.00008 -0.00000 1.94449 A26 1.87157 -0.00002 0.00016 -0.00012 0.00004 1.87161 A27 2.08514 -0.00001 -0.00006 -0.00001 -0.00007 2.08507 A28 2.12484 0.00002 0.00002 0.00002 0.00004 2.12487 A29 2.06839 -0.00000 0.00004 -0.00001 0.00003 2.06842 A30 2.07462 0.00000 -0.00002 0.00000 -0.00002 2.07460 A31 2.13312 -0.00001 -0.00005 -0.00001 -0.00005 2.13306 A32 2.07361 0.00000 0.00006 0.00001 0.00007 2.07368 A33 2.06661 0.00000 0.00001 0.00000 0.00001 2.06662 A34 2.09096 0.00000 -0.00002 0.00000 -0.00002 2.09094 A35 2.12464 -0.00001 0.00002 -0.00001 0.00001 2.12465 A36 2.07086 0.00000 -0.00002 0.00000 -0.00002 2.07084 A37 2.06575 -0.00000 0.00002 -0.00001 0.00001 2.06577 A38 2.14551 0.00000 -0.00000 0.00001 0.00001 2.14551 A39 2.09081 -0.00000 0.00003 -0.00001 0.00003 2.09083 A40 2.05351 0.00000 0.00003 0.00000 0.00004 2.05354 A41 2.09554 -0.00001 -0.00000 -0.00001 -0.00001 2.09553 A42 2.13292 0.00000 -0.00004 0.00001 -0.00002 2.13290 A43 2.22213 0.00000 -0.00007 0.00003 -0.00004 2.22209 A44 2.04765 -0.00000 0.00004 -0.00003 0.00001 2.04766 A45 2.01340 0.00000 0.00003 -0.00000 0.00003 2.01343 A46 1.96785 -0.00000 0.00000 -0.00001 -0.00000 1.96785 A47 2.19514 0.00000 -0.00002 0.00000 -0.00002 2.19512 A48 2.11876 0.00000 0.00002 0.00000 0.00002 2.11878 A49 1.95043 0.00000 -0.00000 0.00001 0.00000 1.95043 A50 2.10216 -0.00000 -0.00003 -0.00000 -0.00004 2.10212 A51 2.23048 -0.00000 0.00004 -0.00000 0.00004 2.23051 A52 1.99970 -0.00000 -0.00000 -0.00000 -0.00001 1.99969 A53 2.09750 0.00000 -0.00002 0.00000 -0.00002 2.09748 A54 2.18590 -0.00000 0.00002 0.00000 0.00002 2.18592 A55 2.12121 0.00000 0.00003 0.00001 0.00004 2.12125 A56 2.07932 -0.00000 -0.00001 -0.00000 -0.00001 2.07931 A57 2.08265 -0.00000 -0.00002 -0.00000 -0.00003 2.08263 A58 2.10406 0.00000 0.00001 0.00000 0.00001 2.10408 A59 2.10730 0.00000 0.00002 0.00001 0.00003 2.10733 A60 2.07175 -0.00000 -0.00004 -0.00001 -0.00004 2.07171 A61 2.08786 -0.00000 0.00001 0.00000 0.00001 2.08786 A62 2.10176 0.00000 -0.00000 -0.00000 -0.00000 2.10175 A63 2.09357 0.00000 -0.00001 0.00000 -0.00001 2.09356 A64 2.09971 -0.00000 -0.00002 -0.00000 -0.00002 2.09969 A65 2.09093 -0.00000 0.00001 -0.00000 0.00001 2.09093 A66 2.09254 0.00000 0.00001 0.00000 0.00001 2.09256 A67 2.08720 0.00000 0.00001 -0.00000 0.00001 2.08721 A68 2.09315 -0.00000 -0.00000 0.00000 -0.00000 2.09315 A69 2.10283 -0.00000 -0.00001 0.00000 -0.00000 2.10283 A70 2.10488 0.00000 0.00001 0.00000 0.00001 2.10489 A71 2.07870 -0.00000 -0.00001 -0.00000 -0.00001 2.07869 A72 2.09961 0.00000 0.00000 -0.00000 0.00000 2.09961 A73 3.14145 0.00000 0.00001 -0.00000 0.00001 3.14147 A74 3.14138 0.00000 0.00013 -0.00009 0.00004 3.14142 D1 -0.00758 -0.00000 0.00001 -0.00002 -0.00002 -0.00760 D2 3.07685 -0.00000 -0.00002 -0.00003 -0.00005 3.07680 D3 0.00053 0.00000 0.00000 0.00002 0.00003 0.00055 D4 3.12615 0.00000 0.00015 0.00001 0.00017 3.12631 D5 -2.88070 0.00000 -0.00077 0.00008 -0.00069 -2.88140 D6 -0.81741 0.00001 -0.00087 0.00012 -0.00075 -0.81816 D7 1.28940 -0.00001 -0.00066 -0.00004 -0.00070 1.28870 D8 0.00362 -0.00000 -0.00032 0.00025 -0.00007 0.00355 D9 3.13617 0.00000 -0.00001 0.00003 0.00002 3.13619 D10 -0.01116 -0.00000 0.00020 -0.00017 0.00003 -0.01113 D11 3.13003 0.00000 0.00009 -0.00008 0.00002 3.13005 D12 -0.01195 -0.00000 -0.00016 0.00010 -0.00006 -0.01201 D13 -3.02769 -0.00000 -0.00012 -0.00003 -0.00015 -3.02784 D14 0.00515 0.00000 0.00030 -0.00022 0.00008 0.00523 D15 -3.12758 -0.00000 -0.00000 0.00000 -0.00000 -3.12758 D16 0.01533 0.00000 -0.00003 0.00005 0.00002 0.01535 D17 -3.12588 0.00000 0.00007 -0.00004 0.00003 -3.12585 D18 3.01814 0.00000 -0.00007 0.00019 0.00011 3.01825 D19 -0.12307 0.00000 0.00003 0.00010 0.00012 -0.12295 D20 1.75186 0.00000 -0.00007 0.00008 0.00001 1.75187 D21 -0.35790 0.00000 -0.00005 0.00005 0.00000 -0.35790 D22 -2.44646 0.00000 -0.00009 0.00006 -0.00003 -2.44648 D23 -1.23754 0.00000 -0.00003 -0.00006 -0.00009 -1.23763 D24 2.93588 -0.00000 -0.00000 -0.00010 -0.00010 2.93579 D25 0.84733 -0.00000 -0.00004 -0.00008 -0.00013 0.84720 D26 0.01277 0.00000 -0.00001 0.00002 0.00001 0.01278 D27 -3.07449 0.00000 0.00002 0.00003 0.00004 -3.07445 D28 -0.01261 0.00000 0.00002 -0.00001 0.00001 -0.01259 D29 -3.14012 -0.00000 -0.00010 -0.00000 -0.00010 -3.14022 D30 1.20778 -0.00000 -0.00010 -0.00001 -0.00011 1.20767 D31 -0.88821 -0.00000 -0.00005 0.00002 -0.00003 -0.88824 D32 -2.95216 0.00001 -0.00015 0.00009 -0.00006 -2.95222 D33 -2.99439 -0.00000 -0.00009 0.00001 -0.00008 -2.99448 D34 1.19280 -0.00000 -0.00004 0.00003 -0.00001 1.19279 D35 -0.87115 0.00001 -0.00014 0.00010 -0.00004 -0.87119 D36 -0.89373 -0.00000 -0.00009 0.00000 -0.00008 -0.89381 D37 -2.98972 -0.00000 -0.00003 0.00003 -0.00001 -2.98973 D38 1.22951 0.00000 -0.00013 0.00010 -0.00004 1.22948 D39 -0.08488 0.00000 -0.00015 0.00015 0.00000 -0.08488 D40 -3.11956 0.00000 -0.00005 0.00010 0.00005 -3.11951 D41 1.93189 -0.00001 -0.00022 0.00016 -0.00006 1.93183 D42 -1.10278 -0.00001 -0.00012 0.00010 -0.00002 -1.10280 D43 -2.24222 0.00001 -0.00027 0.00021 -0.00006 -2.24228 D44 1.00629 0.00000 -0.00017 0.00016 -0.00002 1.00628 D45 0.13801 0.00000 0.00040 -0.00004 0.00036 0.13837 D46 -3.00785 0.00000 0.00028 0.00002 0.00030 -3.00755 D47 -1.90699 0.00000 0.00047 -0.00011 0.00036 -1.90663 D48 1.23034 0.00001 0.00035 -0.00006 0.00029 1.23063 D49 2.29186 -0.00001 0.00051 -0.00015 0.00036 2.29222 D50 -0.85400 -0.00001 0.00039 -0.00009 0.00030 -0.85370 D51 -3.06461 -0.00000 0.00010 -0.00000 0.00010 -3.06451 D52 0.01097 0.00000 0.00007 0.00000 0.00007 0.01105 D53 -0.02648 0.00000 0.00000 0.00005 0.00006 -0.02642 D54 3.04911 0.00000 -0.00003 0.00006 0.00003 3.04914 D55 0.02156 -0.00000 -0.00010 -0.00009 -0.00019 0.02137 D56 3.11019 -0.00000 -0.00025 0.00007 -0.00018 3.11001 D57 -3.01410 -0.00000 0.00001 -0.00015 -0.00014 -3.01424 D58 0.07452 -0.00000 -0.00014 0.00001 -0.00013 0.07439 D59 3.13700 0.00000 -0.00001 0.00006 0.00005 3.13704 D60 -0.05223 -0.00000 0.00013 -0.00009 0.00004 -0.05219 D61 0.05913 0.00000 0.00002 0.00006 0.00008 0.05921 D62 -3.13009 -0.00000 0.00016 -0.00009 0.00007 -3.13002 D63 -3.10512 -0.00000 0.00001 -0.00009 -0.00008 -3.10520 D64 0.08458 -0.00000 -0.00010 -0.00002 -0.00012 0.08446 D65 0.08475 0.00000 -0.00014 0.00006 -0.00007 0.08468 D66 -3.00873 0.00000 -0.00025 0.00014 -0.00011 -3.00884 D67 -0.03699 -0.00000 0.00000 0.00000 0.00000 -0.03698 D68 3.05416 -0.00000 0.00012 -0.00008 0.00004 3.05421 D69 3.04512 0.00000 -0.00001 0.00013 0.00011 3.04523 D70 -0.04226 0.00000 0.00014 -0.00004 0.00010 -0.04216 D71 0.06654 0.00000 -0.00014 0.00016 0.00002 0.06656 D72 -3.13681 0.00000 -0.00017 0.00015 -0.00002 -3.13683 D73 -3.07086 0.00000 -0.00002 0.00010 0.00008 -3.07077 D74 0.00897 0.00000 -0.00005 0.00010 0.00005 0.00902 D75 0.00672 -0.00000 -0.00001 -0.00001 -0.00003 0.00669 D76 3.13341 -0.00000 0.00011 -0.00002 0.00009 3.13351 D77 -3.11744 -0.00000 -0.00018 -0.00001 -0.00018 -3.11762 D78 0.00925 0.00000 -0.00005 -0.00001 -0.00006 0.00919 D79 -2.98304 -0.00000 -0.00167 -0.00014 -0.00181 -2.98486 D80 0.15597 -0.00000 -0.00167 -0.00013 -0.00179 0.15418 D81 0.17422 -0.00000 -0.00180 -0.00014 -0.00194 0.17228 D82 -2.96995 -0.00000 -0.00180 -0.00013 -0.00192 -2.97187 D83 -3.13931 -0.00000 -0.00004 0.00001 -0.00004 -3.13935 D84 0.01512 -0.00000 -0.00017 -0.00000 -0.00017 0.01495 D85 0.00486 -0.00000 -0.00005 -0.00000 -0.00005 0.00481 D86 -3.12389 -0.00000 -0.00017 -0.00001 -0.00019 -3.12408 D87 3.13950 0.00000 0.00005 -0.00001 0.00004 3.13954 D88 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00009 D89 -0.00461 0.00000 0.00005 0.00000 0.00006 -0.00456 D90 3.13915 0.00000 0.00002 0.00001 0.00002 3.13918 D91 -0.00177 0.00000 0.00001 0.00000 0.00001 -0.00177 D92 -3.13903 -0.00000 -0.00003 -0.00000 -0.00003 -3.13907 D93 3.12724 0.00000 0.00013 0.00001 0.00014 3.12738 D94 -0.01002 0.00000 0.00009 0.00001 0.00010 -0.00992 D95 -0.00162 -0.00000 0.00003 0.00000 0.00003 -0.00159 D96 -3.14127 -0.00000 0.00002 -0.00000 0.00002 -3.14125 D97 3.13566 0.00000 0.00007 0.00000 0.00007 3.13574 D98 -0.00399 0.00000 0.00005 0.00000 0.00006 -0.00393 D99 0.00186 0.00000 -0.00003 0.00000 -0.00003 0.00184 D100 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D101 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 D102 -0.00182 0.00000 0.00001 0.00000 0.00001 -0.00181 D103 0.00128 -0.00000 -0.00002 -0.00000 -0.00002 0.00126 D104 3.14067 -0.00000 0.00002 -0.00000 0.00002 3.14069 D105 -3.13856 -0.00000 -0.00004 -0.00000 -0.00004 -3.13860 D106 0.00083 -0.00000 -0.00000 -0.00000 -0.00001 0.00082 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005603 0.000006 NO RMS Displacement 0.000973 0.000004 NO Predicted change in Energy=-2.219950D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178060 5.332439 7.761665 2 9 0 -0.077613 7.408958 1.258141 3 9 0 2.972207 10.137474 4.857174 4 8 0 2.675618 5.906518 5.075670 5 1 0 1.726010 5.733885 5.016111 6 7 0 4.845486 6.193132 1.562269 7 7 0 4.821411 8.207183 2.593984 8 7 0 4.676459 7.208806 3.493316 9 7 0 1.863131 7.714002 8.779331 10 7 0 -0.055745 9.155309 15.989464 11 6 0 4.922202 7.546219 1.455595 12 6 0 4.681840 6.020099 2.860795 13 6 0 4.390864 7.494939 4.874000 14 6 0 2.882944 7.299134 5.170822 15 6 0 2.045001 8.088303 4.114494 16 6 0 1.300118 7.385649 3.163986 17 6 0 0.634500 8.096991 2.174320 18 6 0 0.641125 9.495152 2.142643 19 6 0 1.413696 10.175489 3.065598 20 6 0 2.115639 9.477980 4.010857 21 6 0 2.522245 7.829373 6.499681 22 6 0 2.176980 7.105145 7.625498 23 6 0 1.763095 5.490699 9.389192 24 6 0 1.640019 6.837063 9.766017 25 6 0 1.280455 7.312171 11.109147 26 6 0 1.222016 6.439148 12.204566 27 6 0 0.877724 6.909113 13.462996 28 6 0 0.588134 8.269320 13.639427 29 6 0 0.647386 9.152422 12.551417 30 6 0 0.992250 8.671974 11.298174 31 6 0 0.233123 8.758023 14.935428 32 1 0 5.064078 8.059446 0.514314 33 1 0 4.564869 5.083182 3.384321 34 1 0 1.272788 6.302787 3.136815 35 1 0 0.000209 9.999825 1.419299 36 1 0 2.527602 8.906888 6.623989 37 1 0 1.610423 4.613226 10.003979 38 1 0 1.456207 5.386178 12.087693 39 1 0 0.835444 6.232060 14.309630 40 1 0 0.422146 10.204088 12.694900 41 1 0 1.040777 9.344538 10.448611 42 1 0 4.686797 8.523544 5.067642 43 1 0 4.957277 6.818130 5.518030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.189980 0.000000 3 F 5.670546 5.449701 0.000000 4 O 2.791361 4.940762 4.246962 0.000000 5 H 2.811330 4.492356 4.579286 0.967008 0.000000 6 N 6.803563 5.080121 5.470230 4.139380 4.676651 7 N 6.477375 5.140241 3.502514 4.007025 4.643857 8 N 5.289759 5.257116 3.652627 2.864116 3.633104 9 N 2.608959 7.773534 4.742001 4.200504 4.254584 10 N 9.343495 14.834490 11.578472 11.710076 11.631650 11 C 7.224794 5.005594 4.699768 4.565161 5.116392 12 C 5.546199 5.210549 4.884788 2.990569 3.669365 13 C 4.232200 5.748835 2.999310 2.346448 3.197335 14 C 3.328245 4.907752 2.857011 1.411176 1.952546 15 C 4.573221 3.622948 2.368625 2.466115 2.541250 16 C 5.111272 2.351793 3.638036 2.781072 2.517951 17 C 6.422129 1.349028 4.101969 4.169192 3.853756 18 C 7.159871 2.377211 3.635272 5.061630 4.856019 19 C 6.789141 3.625548 2.374899 4.884357 4.861058 20 C 5.590883 4.082725 1.372915 3.768652 3.896228 21 C 2.818820 5.865983 2.868383 2.397645 2.688130 22 C 1.777929 6.761562 4.182226 2.861287 2.982051 23 C 1.687035 8.554642 6.602548 4.428552 4.379994 24 C 2.563360 8.698349 6.063346 4.892620 4.877090 25 C 3.991325 9.944648 7.066224 6.350211 6.309881 26 C 4.677414 11.065884 8.409813 7.295054 7.240532 27 C 6.056563 12.252388 9.427054 8.636252 8.570334 28 C 6.760268 12.428985 9.289874 9.125697 9.060064 29 C 6.314820 11.450038 8.097931 8.398595 8.344498 30 C 5.006549 10.175562 6.895969 7.014344 6.973886 31 C 8.184148 13.747171 10.534546 10.550435 10.476973 32 H 8.263762 5.235781 5.249244 5.580843 6.067711 33 H 4.992006 5.610928 5.500157 2.666048 3.338454 34 H 4.811478 2.564491 4.533485 2.425720 2.015145 35 H 8.170259 2.597041 4.546504 6.105900 5.840692 36 H 3.767383 6.150062 2.198556 3.379558 3.646336 37 H 2.422282 9.335698 7.672116 5.205331 5.113518 38 H 4.386169 11.123103 8.783704 7.136258 7.085264 39 H 6.744463 13.136214 10.448297 9.421158 9.349373 40 H 7.152133 11.783970 8.242402 9.033266 8.980343 41 H 4.960850 9.458436 5.968529 6.584920 6.558842 42 H 4.871824 6.201145 2.364082 3.300565 4.068306 43 H 3.868491 6.621620 3.923682 2.496535 3.445083 6 7 8 9 10 6 N 0.000000 7 N 2.263056 0.000000 8 N 2.188403 1.351505 0.000000 9 N 7.955720 6.874093 6.009325 0.000000 10 N 15.522259 14.287214 13.503197 7.599044 0.000000 11 C 1.359452 1.320213 2.080034 7.938713 15.446762 12 C 1.320186 2.207715 1.346527 6.770783 14.305112 13 C 3.587332 2.427166 1.438653 4.657149 12.086468 14 C 4.253995 3.349970 2.457413 3.772727 11.363287 15 C 4.236537 3.167733 2.843228 4.683362 12.106468 16 C 4.069058 3.660508 3.396970 5.653043 13.017794 17 C 4.661727 4.209333 4.343508 6.729218 13.872803 18 C 5.377437 4.397427 4.830696 6.979356 13.868510 19 C 5.467756 3.963479 4.430550 6.237600 13.047082 20 C 4.923198 3.308119 3.460462 5.090553 12.178098 21 C 5.696734 4.547897 3.750196 2.375825 9.922707 22 C 6.686961 5.789959 4.830431 1.341842 8.896301 23 C 8.441284 7.931420 6.797127 2.307599 7.765381 24 C 8.831260 7.964706 6.978892 1.338787 6.854281 25 C 10.252053 9.265388 8.339329 2.434959 5.385173 26 C 11.244935 10.413687 9.402735 3.710596 4.830699 27 C 12.565154 11.634994 10.673084 4.853411 3.507107 28 C 12.972793 11.829045 10.990116 5.055149 2.592727 29 C 12.130244 10.838193 10.102488 4.216126 3.509212 30 C 10.760109 9.520579 8.753860 2.832086 4.831160 31 C 14.376854 13.178279 12.371953 6.453250 1.162873 32 H 2.151539 2.098986 3.122226 8.869944 16.336884 33 H 2.151885 3.232619 2.131339 6.582304 14.029324 34 H 3.905816 4.063757 3.540189 5.846196 13.232251 35 H 6.163446 5.276119 5.827404 7.928778 14.594726 36 H 6.193389 4.689572 4.159589 2.551470 9.718412 37 H 9.177375 8.839400 7.650251 3.343417 7.696276 38 H 11.087062 10.460075 9.357099 4.065662 5.631711 39 H 13.363277 12.531775 11.519551 5.816915 3.487327 40 H 12.632861 11.196859 10.570716 4.858873 3.490339 41 H 10.167313 8.791014 8.133613 2.474148 5.651479 42 H 4.212321 2.497436 2.051133 4.733401 11.923801 43 H 4.006391 3.240058 2.081094 4.583930 11.842454 11 12 13 14 15 11 C 0.000000 12 C 2.088396 0.000000 13 C 3.459832 2.512532 0.000000 14 C 4.245295 3.195025 1.549279 0.000000 15 C 3.954982 3.578009 2.536139 1.562295 0.000000 16 C 4.007976 3.659603 3.533949 2.557384 1.397153 17 C 4.382272 4.600619 4.664869 3.830287 2.398721 18 C 4.753735 5.377650 5.051901 4.360976 2.799694 19 C 4.670630 5.290555 4.395360 3.855396 2.419726 20 C 4.258856 4.457014 3.139126 2.584888 1.395325 21 C 5.593100 4.602045 2.499284 1.475508 2.446207 22 C 6.767458 5.491270 3.553022 2.561533 3.648447 23 C 8.783340 7.170726 5.595454 4.724314 5.886379 24 C 8.963188 7.589612 5.650821 4.782697 5.802528 25 C 10.320279 9.015220 6.970302 6.150760 7.078989 26 C 11.421793 9.972565 8.055650 7.278174 8.297367 27 C 12.686267 11.299041 9.298183 8.540092 9.494605 28 C 12.951941 11.747184 9.586091 8.827496 9.637405 29 C 11.998800 10.954288 8.700782 7.931303 8.617850 30 C 10.657776 9.583052 7.362472 6.557732 7.283833 31 C 14.323470 13.156142 10.959677 10.222398 10.991999 32 H 1.081454 3.132254 4.447330 5.197931 4.698612 33 H 3.148685 1.079618 2.840069 3.306191 3.989190 34 H 4.206049 3.431871 3.763168 2.778937 2.177208 35 H 5.499774 6.311402 6.122683 5.447734 3.885764 36 H 5.856434 5.209215 2.920240 2.196095 2.683384 37 H 9.625237 7.901771 6.507827 5.673872 6.852084 38 H 11.389486 9.795009 8.068237 7.316972 8.439198 39 H 13.551930 12.079549 10.162036 9.425959 10.433095 40 H 12.395028 11.504798 9.179144 8.432439 8.985186 41 H 9.958601 9.048988 6.761685 5.952505 6.535108 42 H 3.749328 3.337280 1.087705 2.182593 2.842008 43 H 4.127314 2.788121 1.092552 2.157493 3.473414 16 17 18 19 20 16 C 0.000000 17 C 1.388702 0.000000 18 C 2.434628 1.398536 0.000000 19 C 2.793884 2.392003 1.382596 0.000000 20 C 2.400023 2.733820 2.380065 1.368487 0.000000 21 C 3.580132 4.726939 5.029633 4.304192 3.012886 22 C 4.555508 5.751377 6.175166 5.549982 4.324319 23 C 6.523677 7.753764 8.355054 7.877638 6.704415 24 C 6.633498 7.760950 8.135051 7.489454 6.350002 25 C 7.945525 8.992459 9.250532 8.539030 7.468198 26 C 9.090328 10.183293 10.531804 9.875107 8.784642 27 C 10.318678 11.353608 11.614386 10.911571 9.872915 28 C 10.536729 11.466495 11.562072 10.775940 9.823619 29 C 9.574518 10.430639 10.414416 9.571555 8.671962 30 C 8.241021 9.148950 9.199166 8.379348 7.417320 31 C 11.899106 12.784519 12.820497 12.012320 11.108936 32 H 4.652113 4.730560 4.926990 4.930718 4.788668 33 H 4.001062 5.098524 6.033491 5.996921 5.070061 34 H 1.083548 2.133770 3.402730 3.875919 3.399440 35 H 3.401119 2.143166 1.090272 2.176948 3.385784 36 H 3.973978 4.902991 4.897684 3.938563 2.706348 37 H 7.387024 8.625114 9.304480 8.894864 7.735541 38 H 9.146299 10.310124 10.791294 10.214573 9.078159 39 H 11.214814 12.279417 12.598455 11.929512 10.873804 40 H 9.977612 10.731614 10.578310 9.680260 8.877373 41 H 7.547865 8.377668 8.316941 7.438981 6.528232 42 H 4.048247 4.997437 5.085971 4.177354 2.939149 43 H 4.386162 5.612690 6.098267 5.462897 4.173881 21 22 23 24 25 21 C 0.000000 22 C 1.382453 0.000000 23 C 3.794071 2.426593 0.000000 24 C 3.525898 2.223065 1.403511 0.000000 25 C 4.801741 3.603114 2.551264 1.469357 0.000000 26 C 6.014070 4.724762 3.019711 2.505910 1.401973 27 C 7.213812 5.983551 4.403597 3.775439 2.421829 28 C 7.410149 6.328276 5.212079 4.261587 2.792447 29 C 6.472176 5.549385 4.965147 3.755616 2.422280 30 C 5.106505 4.164983 3.789317 2.476692 1.402803 31 C 8.790011 7.742458 6.616415 5.691418 4.222300 32 H 6.506802 7.734013 9.811137 9.940444 11.274960 33 H 4.628104 5.270477 6.638861 7.235806 8.684970 34 H 3.898779 4.648614 6.323930 6.660828 8.035980 35 H 6.073039 7.185708 9.325190 9.075226 10.136847 36 H 1.084674 2.090988 4.461072 3.865788 4.920888 37 H 4.843049 3.491106 1.082234 2.236729 2.935060 38 H 6.191245 4.835860 2.717906 2.743908 2.167461 39 H 8.148129 6.873108 5.061705 4.653792 3.407017 40 H 6.959197 6.195299 5.911166 4.625842 3.408004 41 H 4.481576 3.778334 4.061549 2.666918 2.150411 42 H 2.686613 3.854045 6.035062 5.848230 7.040623 43 H 2.813473 3.500550 5.191413 5.389801 6.709969 26 27 28 29 30 26 C 0.000000 27 C 1.386741 0.000000 28 C 2.410427 1.401839 0.000000 29 C 2.795059 2.432379 1.402550 0.000000 30 C 2.420713 2.794146 2.409752 1.385778 0.000000 31 C 3.716543 2.449904 1.429853 2.451667 3.716624 32 H 12.411640 13.657130 13.868912 12.868318 11.543250 33 H 9.529430 10.886173 11.451336 10.767591 9.395323 34 H 9.068918 10.351508 10.707047 9.856280 8.502912 35 H 11.423363 12.464877 12.356044 11.183066 10.016960 36 H 6.239963 7.313359 7.306463 6.223335 4.925495 37 H 2.885730 4.215773 5.256289 5.293503 4.304708 38 H 1.085012 2.132002 3.387320 3.879925 3.411019 39 H 2.150259 1.084885 2.158879 3.413970 3.878999 40 H 3.880076 3.413851 2.159400 1.085045 2.150171 41 H 3.399634 3.878711 3.397394 2.147896 1.084644 42 H 8.202750 9.359348 9.504691 8.527556 7.245083 43 H 7.668479 8.931602 9.335548 8.572783 7.250396 31 32 33 34 35 31 C 0.000000 32 H 15.224804 0.000000 33 H 12.872316 4.164649 0.000000 34 H 12.096129 4.933280 3.519445 0.000000 35 H 13.575052 5.497894 6.990766 4.270528 0.000000 36 H 8.623619 6.669332 5.409864 4.529490 5.888210 37 H 6.587524 10.670422 7.264260 7.080011 10.261821 38 H 4.579832 12.413951 9.246851 8.999556 11.714106 39 H 2.671123 14.544120 11.601332 11.181594 13.455641 40 H 2.673350 13.210363 11.404942 10.358606 11.285341 41 H 4.596502 10.794845 8.971208 7.922653 9.112665 42 H 10.828822 4.592442 3.832039 4.507251 6.119960 43 H 10.712992 5.156496 2.777902 4.417151 7.176022 36 37 38 39 40 36 H 0.000000 37 H 5.540856 0.000000 38 H 6.587514 2.227802 0.000000 39 H 8.311870 4.664745 2.457207 0.000000 40 H 6.555275 6.317499 4.964900 4.307571 0.000000 41 H 4.126733 4.786178 4.304391 4.963581 2.483413 42 H 2.689106 7.008715 8.340317 10.271229 8.898681 43 H 3.389598 6.015544 7.580794 9.727549 9.139999 41 42 43 41 H 0.000000 42 H 6.551512 0.000000 43 H 6.784713 1.784502 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398836 0.0578285 0.0549831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3871849647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3423887580 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.001482 -0.000762 0.000358 Rot= 1.000000 0.000012 -0.000005 -0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2870 225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2506 1398. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810522 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 -0.000002020 -0.000013254 0.000004046 2 9 0.000001907 0.000000539 0.000003111 3 9 0.000010888 0.000008354 0.000011070 4 8 -0.000013042 -0.000019595 -0.000000632 5 1 0.000013273 0.000001632 -0.000003906 6 7 0.000007662 -0.000000651 0.000001074 7 7 0.000009626 -0.000003204 -0.000000837 8 7 -0.000014320 -0.000001517 -0.000002212 9 7 -0.000001162 -0.000002510 -0.000013432 10 7 -0.000001114 0.000001070 0.000006095 11 6 -0.000008687 0.000006005 -0.000005996 12 6 0.000003017 0.000000419 -0.000002373 13 6 -0.000006651 -0.000007002 0.000003907 14 6 0.000027324 0.000027353 -0.000007292 15 6 0.000001355 -0.000014387 0.000018373 16 6 -0.000000381 0.000013115 -0.000001451 17 6 -0.000005741 -0.000017502 -0.000010557 18 6 0.000002200 0.000012652 0.000003149 19 6 0.000010426 -0.000000622 0.000011334 20 6 -0.000024288 0.000001259 -0.000023913 21 6 -0.000009317 0.000003994 -0.000004176 22 6 -0.000003197 0.000017214 0.000004656 23 6 0.000006445 0.000005576 -0.000001695 24 6 -0.000004697 -0.000007791 0.000009064 25 6 -0.000000335 -0.000002291 0.000002583 26 6 0.000000123 -0.000002985 -0.000004336 27 6 -0.000000293 -0.000001760 0.000006184 28 6 -0.000001168 -0.000000401 0.000005626 29 6 -0.000000643 0.000003758 -0.000001709 30 6 0.000003771 0.000000050 0.000001434 31 6 0.000003612 -0.000004796 -0.000010083 32 1 -0.000000814 0.000000870 0.000000346 33 1 -0.000001697 0.000004172 0.000001096 34 1 -0.000002213 0.000000200 0.000002142 35 1 -0.000002709 -0.000003684 0.000001555 36 1 0.000002486 -0.000000272 -0.000001736 37 1 0.000001201 -0.000000085 -0.000000657 38 1 -0.000001635 0.000001816 0.000001630 39 1 0.000000670 0.000000294 -0.000001638 40 1 0.000000977 -0.000002275 -0.000000153 41 1 -0.000000287 -0.000001026 0.000000768 42 1 0.000001612 -0.000004901 -0.000002832 43 1 -0.000002164 0.000002172 0.000002371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027353 RMS 0.000007650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018294 RMS 0.000004060 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= -3.19D-08 DEPred=-2.22D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.10D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00530 0.00629 0.01081 0.01229 Eigenvalues --- 0.01365 0.01476 0.01580 0.01658 0.01793 Eigenvalues --- 0.01819 0.01842 0.02008 0.02027 0.02061 Eigenvalues --- 0.02064 0.02123 0.02126 0.02134 0.02165 Eigenvalues --- 0.02166 0.02183 0.02193 0.02200 0.02201 Eigenvalues --- 0.02244 0.02286 0.02355 0.02400 0.02454 Eigenvalues --- 0.02503 0.02532 0.02574 0.03674 0.05519 Eigenvalues --- 0.05570 0.06229 0.06567 0.07244 0.07729 Eigenvalues --- 0.08153 0.08409 0.09353 0.12413 0.13066 Eigenvalues --- 0.15690 0.15805 0.15953 0.16000 0.16002 Eigenvalues --- 0.16005 0.16007 0.16014 0.16119 0.16192 Eigenvalues --- 0.16229 0.16847 0.20137 0.22048 0.22560 Eigenvalues --- 0.22934 0.23098 0.23657 0.23784 0.23974 Eigenvalues --- 0.24173 0.24212 0.24820 0.24988 0.25010 Eigenvalues --- 0.25111 0.25124 0.25567 0.25893 0.26757 Eigenvalues --- 0.27570 0.28952 0.32646 0.33401 0.34363 Eigenvalues --- 0.34459 0.34902 0.35121 0.35268 0.35307 Eigenvalues --- 0.35332 0.35382 0.35468 0.35577 0.35733 Eigenvalues --- 0.35882 0.36026 0.36279 0.37312 0.39958 Eigenvalues --- 0.40517 0.41206 0.41583 0.42331 0.42564 Eigenvalues --- 0.43363 0.44494 0.45105 0.45523 0.45766 Eigenvalues --- 0.46431 0.46562 0.46877 0.47361 0.48213 Eigenvalues --- 0.49055 0.50305 0.51652 0.52226 0.53545 Eigenvalues --- 0.54041 0.54411 0.55354 0.56487 0.58588 Eigenvalues --- 0.60277 0.68248 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.07552770D-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: 2.24925 -1.24925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00132403 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000118 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 3.35980 0.00001 0.00002 0.00002 0.00004 3.35984 R2 3.18803 -0.00000 0.00003 -0.00001 0.00001 3.18805 R3 2.54929 -0.00000 0.00000 -0.00001 -0.00000 2.54929 R4 2.59443 0.00002 0.00003 0.00002 0.00005 2.59448 R5 1.82738 -0.00001 0.00001 -0.00002 -0.00001 1.82737 R6 2.66674 0.00002 -0.00004 0.00004 0.00001 2.66674 R7 2.56899 0.00000 -0.00001 0.00001 0.00000 2.56899 R8 2.49479 0.00000 -0.00002 0.00001 -0.00002 2.49477 R9 2.55397 0.00000 -0.00001 0.00001 -0.00001 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 0.00000 2.49484 R11 2.54457 -0.00000 0.00002 -0.00001 0.00001 2.54458 R12 2.71866 0.00001 -0.00002 0.00001 -0.00001 2.71865 R13 2.53571 -0.00000 -0.00003 0.00000 -0.00003 2.53569 R14 2.52994 0.00001 -0.00000 0.00001 0.00001 2.52995 R15 2.19751 0.00001 0.00000 0.00000 0.00000 2.19752 R16 2.04365 -0.00000 -0.00000 0.00000 -0.00000 2.04365 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92771 -0.00001 0.00001 -0.00003 -0.00001 2.92770 R19 2.05546 -0.00000 -0.00000 -0.00001 -0.00001 2.05546 R20 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R21 2.95231 -0.00001 0.00008 -0.00005 0.00003 2.95234 R22 2.78831 0.00001 0.00003 0.00000 0.00003 2.78834 R23 2.64024 -0.00000 0.00000 0.00000 0.00000 2.64024 R24 2.63678 0.00001 -0.00003 0.00002 -0.00002 2.63676 R25 2.62427 -0.00000 -0.00001 0.00000 -0.00001 2.62426 R26 2.04761 0.00000 -0.00001 0.00000 -0.00001 2.04760 R27 2.64285 0.00001 0.00001 0.00001 0.00002 2.64287 R28 2.61273 0.00000 -0.00001 0.00001 -0.00000 2.61272 R29 2.06032 -0.00000 -0.00001 -0.00000 -0.00001 2.06031 R30 2.58607 -0.00001 -0.00001 -0.00001 -0.00002 2.58605 R31 2.61246 0.00001 0.00002 -0.00000 0.00002 2.61247 R32 2.04974 -0.00000 -0.00001 0.00000 -0.00001 2.04973 R33 2.65225 -0.00000 -0.00001 0.00000 -0.00001 2.65224 R34 2.04513 -0.00000 -0.00001 0.00000 -0.00001 2.04511 R35 2.77668 0.00000 0.00002 0.00000 0.00003 2.77671 R36 2.64934 0.00000 0.00001 0.00000 0.00001 2.64935 R37 2.65091 0.00000 0.00002 -0.00000 0.00002 2.65093 R38 2.62056 0.00000 -0.00001 0.00001 -0.00001 2.62055 R39 2.05038 -0.00000 -0.00000 -0.00000 -0.00001 2.05037 R40 2.64909 -0.00000 0.00001 -0.00000 0.00001 2.64910 R41 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65044 R43 2.70203 -0.00001 -0.00001 -0.00000 -0.00002 2.70202 R44 2.61874 -0.00000 -0.00001 0.00000 -0.00001 2.61873 R45 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R46 2.04968 -0.00000 -0.00000 -0.00000 -0.00001 2.04968 A1 1.55100 0.00000 -0.00001 0.00000 -0.00001 1.55099 A2 1.90139 0.00000 0.00001 -0.00001 -0.00000 1.90139 A3 1.78711 0.00000 -0.00000 0.00001 0.00001 1.78712 A4 1.78456 0.00000 -0.00001 0.00001 0.00000 1.78456 A5 1.91678 -0.00000 -0.00000 0.00000 0.00000 1.91678 A6 2.10945 -0.00000 -0.00000 0.00000 -0.00000 2.10945 A7 2.24873 0.00000 0.00002 0.00001 0.00003 2.24876 A8 1.95573 0.00001 0.00002 0.00001 0.00003 1.95577 A9 2.01124 -0.00000 0.00001 -0.00001 -0.00000 2.01123 A10 2.15083 0.00000 0.00001 0.00000 0.00001 2.15084 A11 2.12109 0.00000 -0.00002 0.00001 -0.00001 2.12108 A12 1.92498 0.00000 0.00000 -0.00001 -0.00000 1.92498 A13 2.21948 0.00000 -0.00002 0.00002 0.00000 2.21948 A14 2.13873 -0.00000 0.00001 -0.00001 0.00000 2.13873 A15 1.93045 0.00000 0.00001 0.00000 0.00001 1.93046 A16 1.88066 -0.00000 0.00003 -0.00003 -0.00000 1.88066 A17 1.91728 0.00000 -0.00001 0.00003 0.00002 1.91730 A18 1.92860 0.00000 -0.00001 0.00001 -0.00001 1.92859 A19 1.88953 -0.00000 -0.00003 0.00000 -0.00003 1.88950 A20 1.91752 -0.00000 0.00003 -0.00001 0.00001 1.91754 A21 1.82844 -0.00001 -0.00003 -0.00002 -0.00005 1.82839 A22 1.95422 0.00000 -0.00006 0.00003 -0.00002 1.95420 A23 1.95999 0.00001 0.00007 -0.00002 0.00004 1.96003 A24 1.90567 0.00001 -0.00003 0.00004 0.00001 1.90568 A25 1.94449 0.00001 -0.00001 0.00004 0.00003 1.94452 A26 1.87161 -0.00002 0.00004 -0.00005 -0.00001 1.87160 A27 2.08507 0.00000 -0.00009 0.00005 -0.00003 2.08503 A28 2.12487 0.00000 0.00005 -0.00002 0.00002 2.12489 A29 2.06842 -0.00000 0.00004 -0.00003 0.00001 2.06843 A30 2.07460 0.00001 -0.00002 0.00002 0.00000 2.07460 A31 2.13306 -0.00000 -0.00007 0.00001 -0.00005 2.13301 A32 2.07368 -0.00000 0.00009 -0.00003 0.00005 2.07373 A33 2.06662 0.00000 0.00002 -0.00000 0.00001 2.06663 A34 2.09094 0.00001 -0.00003 0.00002 -0.00001 2.09093 A35 2.12465 -0.00001 0.00001 -0.00001 -0.00000 2.12465 A36 2.07084 0.00000 -0.00002 0.00001 -0.00001 2.07083 A37 2.06577 -0.00000 0.00002 -0.00002 -0.00001 2.06576 A38 2.14551 0.00000 0.00001 0.00001 0.00002 2.14553 A39 2.09083 -0.00000 0.00003 -0.00002 0.00002 2.09085 A40 2.05354 -0.00000 0.00004 -0.00003 0.00001 2.05355 A41 2.09553 -0.00000 -0.00001 0.00000 -0.00001 2.09551 A42 2.13290 0.00000 -0.00003 0.00003 -0.00000 2.13290 A43 2.22209 0.00001 -0.00005 0.00002 -0.00003 2.22206 A44 2.04766 -0.00001 0.00001 -0.00001 -0.00001 2.04765 A45 2.01343 -0.00000 0.00004 -0.00000 0.00004 2.01346 A46 1.96785 -0.00001 -0.00000 -0.00001 -0.00002 1.96783 A47 2.19512 0.00000 -0.00002 0.00000 -0.00002 2.19510 A48 2.11878 0.00000 0.00002 0.00001 0.00004 2.11882 A49 1.95043 0.00000 0.00000 0.00001 0.00002 1.95044 A50 2.10212 -0.00000 -0.00005 -0.00000 -0.00005 2.10207 A51 2.23051 -0.00000 0.00005 -0.00001 0.00004 2.23055 A52 1.99969 -0.00000 -0.00001 -0.00002 -0.00002 1.99967 A53 2.09748 0.00000 -0.00002 0.00001 -0.00001 2.09747 A54 2.18592 0.00000 0.00003 0.00001 0.00004 2.18596 A55 2.12125 0.00000 0.00005 0.00001 0.00005 2.12130 A56 2.07931 -0.00000 -0.00002 -0.00000 -0.00002 2.07929 A57 2.08263 -0.00000 -0.00003 -0.00000 -0.00003 2.08259 A58 2.10408 0.00000 0.00002 0.00000 0.00002 2.10409 A59 2.10733 0.00000 0.00004 0.00001 0.00004 2.10737 A60 2.07171 -0.00000 -0.00005 -0.00001 -0.00006 2.07165 A61 2.08786 -0.00000 0.00001 -0.00000 0.00001 2.08787 A62 2.10175 0.00000 -0.00000 -0.00000 -0.00000 2.10175 A63 2.09356 0.00000 -0.00001 0.00000 -0.00001 2.09355 A64 2.09969 0.00000 -0.00002 0.00000 -0.00002 2.09968 A65 2.09093 -0.00000 0.00001 -0.00000 0.00001 2.09094 A66 2.09256 0.00000 0.00001 0.00000 0.00001 2.09257 A67 2.08721 -0.00000 0.00001 -0.00000 0.00001 2.08722 A68 2.09315 0.00000 -0.00000 0.00000 -0.00000 2.09315 A69 2.10283 -0.00000 -0.00001 -0.00000 -0.00001 2.10282 A70 2.10489 0.00000 0.00002 0.00000 0.00002 2.10491 A71 2.07869 -0.00000 -0.00002 0.00000 -0.00002 2.07867 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A73 3.14147 -0.00000 0.00001 -0.00001 0.00000 3.14147 A74 3.14142 -0.00000 0.00005 -0.00003 0.00001 3.14143 D1 -0.00760 -0.00000 -0.00002 -0.00003 -0.00005 -0.00765 D2 3.07680 -0.00000 -0.00007 -0.00001 -0.00007 3.07672 D3 0.00055 0.00000 0.00003 0.00004 0.00007 0.00062 D4 3.12631 0.00000 0.00021 0.00002 0.00023 3.12654 D5 -2.88140 0.00000 -0.00086 0.00028 -0.00059 -2.88198 D6 -0.81816 0.00001 -0.00094 0.00032 -0.00062 -0.81878 D7 1.28870 -0.00001 -0.00088 0.00026 -0.00062 1.28809 D8 0.00355 0.00000 -0.00009 0.00003 -0.00005 0.00349 D9 3.13619 0.00000 0.00002 -0.00003 -0.00001 3.13618 D10 -0.01113 -0.00000 0.00003 0.00005 0.00008 -0.01105 D11 3.13005 -0.00000 0.00002 -0.00003 -0.00001 3.13004 D12 -0.01201 0.00000 -0.00008 0.00012 0.00005 -0.01197 D13 -3.02784 -0.00000 -0.00018 0.00003 -0.00015 -3.02799 D14 0.00523 -0.00000 0.00010 -0.00010 0.00000 0.00523 D15 -3.12758 -0.00000 -0.00000 -0.00004 -0.00004 -3.12762 D16 0.01535 -0.00000 0.00003 -0.00011 -0.00009 0.01526 D17 -3.12585 -0.00000 0.00004 -0.00004 -0.00000 -3.12585 D18 3.01825 0.00000 0.00014 -0.00001 0.00013 3.01839 D19 -0.12295 0.00000 0.00015 0.00006 0.00022 -0.12273 D20 1.75187 0.00000 0.00001 0.00007 0.00008 1.75195 D21 -0.35790 0.00000 0.00001 0.00007 0.00008 -0.35782 D22 -2.44648 0.00000 -0.00003 0.00009 0.00006 -2.44643 D23 -1.23763 -0.00000 -0.00011 -0.00004 -0.00016 -1.23779 D24 2.93579 -0.00000 -0.00012 -0.00004 -0.00016 2.93563 D25 0.84720 -0.00000 -0.00016 -0.00002 -0.00018 0.84702 D26 0.01278 0.00000 0.00001 0.00001 0.00002 0.01280 D27 -3.07445 0.00000 0.00005 -0.00001 0.00004 -3.07441 D28 -0.01259 0.00000 0.00002 0.00002 0.00003 -0.01256 D29 -3.14022 -0.00000 -0.00013 -0.00001 -0.00014 -3.14036 D30 1.20767 0.00000 -0.00013 0.00012 -0.00002 1.20766 D31 -0.88824 -0.00000 -0.00004 0.00007 0.00003 -0.88821 D32 -2.95222 0.00001 -0.00007 0.00009 0.00002 -2.95221 D33 -2.99448 -0.00000 -0.00011 0.00009 -0.00002 -2.99449 D34 1.19279 -0.00000 -0.00001 0.00004 0.00003 1.19283 D35 -0.87119 0.00000 -0.00005 0.00007 0.00002 -0.87117 D36 -0.89381 -0.00000 -0.00010 0.00008 -0.00002 -0.89383 D37 -2.98973 -0.00000 -0.00001 0.00004 0.00003 -2.98970 D38 1.22948 0.00000 -0.00004 0.00006 0.00001 1.22949 D39 -0.08488 0.00000 0.00000 0.00003 0.00004 -0.08484 D40 -3.11951 0.00000 0.00006 0.00000 0.00006 -3.11945 D41 1.93183 -0.00000 -0.00008 0.00005 -0.00003 1.93180 D42 -1.10280 -0.00000 -0.00002 0.00002 -0.00001 -1.10281 D43 -2.24228 0.00001 -0.00007 0.00008 0.00001 -2.24227 D44 1.00628 0.00000 -0.00002 0.00005 0.00003 1.00631 D45 0.13837 -0.00000 0.00045 -0.00018 0.00027 0.13864 D46 -3.00755 0.00000 0.00037 -0.00014 0.00023 -3.00732 D47 -1.90663 0.00000 0.00045 -0.00016 0.00029 -1.90634 D48 1.23063 0.00000 0.00036 -0.00012 0.00025 1.23088 D49 2.29222 -0.00001 0.00045 -0.00019 0.00026 2.29248 D50 -0.85370 -0.00001 0.00037 -0.00015 0.00022 -0.85348 D51 -3.06451 -0.00000 0.00012 -0.00004 0.00008 -3.06442 D52 0.01105 0.00000 0.00009 -0.00001 0.00009 0.01113 D53 -0.02642 0.00000 0.00007 -0.00001 0.00006 -0.02636 D54 3.04914 0.00000 0.00004 0.00002 0.00006 3.04920 D55 0.02137 0.00000 -0.00024 0.00014 -0.00009 0.02128 D56 3.11001 0.00000 -0.00022 0.00003 -0.00019 3.10981 D57 -3.01424 -0.00000 -0.00018 0.00011 -0.00007 -3.01431 D58 0.07439 -0.00000 -0.00016 -0.00000 -0.00017 0.07422 D59 3.13704 0.00000 0.00006 -0.00001 0.00005 3.13709 D60 -0.05219 -0.00000 0.00005 0.00001 0.00006 -0.05213 D61 0.05921 -0.00000 0.00010 -0.00005 0.00005 0.05926 D62 -3.13002 -0.00000 0.00009 -0.00003 0.00006 -3.12996 D63 -3.10520 -0.00000 -0.00010 0.00003 -0.00007 -3.10527 D64 0.08446 0.00000 -0.00015 0.00006 -0.00009 0.08437 D65 0.08468 0.00000 -0.00009 0.00001 -0.00008 0.08460 D66 -3.00884 0.00000 -0.00014 0.00004 -0.00010 -3.00894 D67 -0.03698 -0.00000 0.00000 -0.00003 -0.00002 -0.03701 D68 3.05421 -0.00000 0.00006 -0.00006 -0.00000 3.05421 D69 3.04523 0.00000 0.00014 -0.00009 0.00005 3.04528 D70 -0.04216 0.00000 0.00013 0.00002 0.00015 -0.04201 D71 0.06656 0.00000 0.00003 -0.00002 0.00001 0.06657 D72 -3.13683 0.00000 -0.00002 0.00000 -0.00002 -3.13684 D73 -3.07077 0.00000 0.00011 -0.00006 0.00005 -3.07073 D74 0.00902 0.00000 0.00006 -0.00004 0.00002 0.00904 D75 0.00669 -0.00000 -0.00004 -0.00004 -0.00008 0.00662 D76 3.13351 -0.00000 0.00012 -0.00001 0.00011 3.13361 D77 -3.11762 -0.00000 -0.00023 -0.00002 -0.00025 -3.11787 D78 0.00919 0.00000 -0.00007 0.00001 -0.00007 0.00912 D79 -2.98486 -0.00000 -0.00227 -0.00012 -0.00239 -2.98724 D80 0.15418 -0.00000 -0.00224 -0.00014 -0.00238 0.15180 D81 0.17228 -0.00000 -0.00243 -0.00015 -0.00258 0.16970 D82 -2.97187 -0.00000 -0.00240 -0.00017 -0.00257 -2.97444 D83 -3.13935 -0.00000 -0.00004 -0.00001 -0.00006 -3.13941 D84 0.01495 -0.00000 -0.00021 -0.00002 -0.00023 0.01471 D85 0.00481 -0.00000 -0.00007 0.00000 -0.00007 0.00474 D86 -3.12408 -0.00000 -0.00023 -0.00001 -0.00024 -3.12432 D87 3.13954 0.00000 0.00005 0.00001 0.00006 3.13960 D88 0.00009 0.00000 0.00001 0.00001 0.00002 0.00011 D89 -0.00456 0.00000 0.00007 -0.00000 0.00007 -0.00448 D90 3.13918 0.00000 0.00003 0.00000 0.00003 3.13921 D91 -0.00177 -0.00000 0.00001 -0.00000 0.00001 -0.00176 D92 -3.13907 -0.00000 -0.00004 -0.00000 -0.00004 -3.13911 D93 3.12738 0.00000 0.00018 0.00001 0.00018 3.12756 D94 -0.00992 0.00000 0.00013 0.00001 0.00013 -0.00979 D95 -0.00159 0.00000 0.00004 0.00000 0.00004 -0.00154 D96 -3.14125 0.00000 0.00002 0.00001 0.00003 -3.14122 D97 3.13574 0.00000 0.00009 0.00000 0.00009 3.13583 D98 -0.00393 0.00000 0.00007 0.00001 0.00008 -0.00385 D99 0.00184 -0.00000 -0.00003 -0.00000 -0.00004 0.00180 D100 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D101 3.14150 -0.00000 -0.00001 -0.00001 -0.00002 3.14148 D102 -0.00181 0.00000 0.00001 -0.00000 0.00001 -0.00180 D103 0.00126 0.00000 -0.00002 0.00000 -0.00002 0.00124 D104 3.14069 -0.00000 0.00002 0.00000 0.00002 3.14071 D105 -3.13860 -0.00000 -0.00005 -0.00000 -0.00006 -3.13866 D106 0.00082 -0.00000 -0.00001 -0.00001 -0.00001 0.00081 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007899 0.000006 NO RMS Displacement 0.001324 0.000004 NO Predicted change in Energy=-2.037782D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178902 5.332494 7.761819 2 9 0 -0.077523 7.407940 1.257842 3 9 0 2.971151 10.137682 4.856979 4 8 0 2.675800 5.906601 5.075655 5 1 0 1.726222 5.733659 5.016569 6 7 0 4.846065 6.193602 1.562458 7 7 0 4.821237 8.207691 2.594078 8 7 0 4.676372 7.209315 3.493421 9 7 0 1.862718 7.713967 8.779289 10 7 0 -0.055377 9.155389 15.989591 11 6 0 4.922441 7.546705 1.455737 12 6 0 4.682266 6.020575 2.860957 13 6 0 4.390600 7.495439 4.874065 14 6 0 2.882715 7.299282 5.170793 15 6 0 2.044628 8.088162 4.114337 16 6 0 1.300028 7.385202 3.163831 17 6 0 0.634361 8.096247 2.173991 18 6 0 0.640712 9.494414 2.142092 19 6 0 1.412992 10.175041 3.065074 20 6 0 2.114890 9.477839 4.010578 21 6 0 2.521745 7.829512 6.499603 22 6 0 2.176866 7.105211 7.625501 23 6 0 1.763974 5.490683 9.389370 24 6 0 1.640120 6.837005 9.766079 25 6 0 1.280503 7.312080 11.109222 26 6 0 1.219816 6.438677 12.204223 27 6 0 0.875584 6.908679 13.462651 28 6 0 0.588302 8.269320 13.639537 29 6 0 0.649752 9.152791 12.551947 30 6 0 0.994528 8.672299 11.298703 31 6 0 0.233397 8.758062 14.935542 32 1 0 5.064334 8.059941 0.514465 33 1 0 4.565454 5.083649 3.384500 34 1 0 1.272995 6.302332 3.136848 35 1 0 -0.000166 9.998836 1.418544 36 1 0 2.526581 8.907040 6.623774 37 1 0 1.612032 4.613161 10.004255 38 1 0 1.452027 5.385307 12.087042 39 1 0 0.831531 6.231307 14.308936 40 1 0 0.426296 10.204792 12.695762 41 1 0 1.044759 9.345158 10.449477 42 1 0 4.686262 8.524122 5.067681 43 1 0 4.957106 6.818791 5.518182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.190315 0.000000 3 F 5.670589 5.449742 0.000000 4 O 2.791412 4.940698 4.247010 0.000000 5 H 2.811094 4.492742 4.579382 0.967005 0.000000 6 N 6.803480 5.080268 5.470369 4.139441 4.677163 7 N 6.477209 5.140328 3.502629 4.007012 4.644181 8 N 5.289521 5.257069 3.652725 2.864056 3.633308 9 N 2.608953 7.773696 4.742102 4.200546 4.254212 10 N 9.343595 14.835043 11.578420 11.710165 11.631404 11 C 7.224708 5.005802 4.699909 4.565210 5.116881 12 C 5.546055 5.210600 4.884935 2.990616 3.669766 13 C 4.231910 5.748812 2.999429 2.346399 3.197357 14 C 3.328216 4.907749 2.857064 1.411179 1.952547 15 C 4.573386 3.622953 2.368648 2.466114 2.541474 16 C 5.111509 2.351798 3.638069 2.781021 2.518307 17 C 6.422442 1.349027 4.102007 4.169134 3.854119 18 C 7.160234 2.377211 3.635293 5.061599 4.856360 19 C 6.789426 3.625544 2.374906 4.884333 4.861309 20 C 5.591046 4.082733 1.372942 3.768654 3.896405 21 C 2.818836 5.866001 2.868418 2.397697 2.687908 22 C 1.777952 6.761729 4.182282 2.861348 2.981738 23 C 1.687043 8.555041 6.602608 4.428606 4.379709 24 C 2.563377 8.698641 6.063445 4.892685 4.876744 25 C 3.991365 9.945004 7.066318 6.350288 6.309557 26 C 4.677440 11.065523 8.410220 7.295168 7.239880 27 C 6.056607 12.252143 9.427377 8.636356 8.569747 28 C 6.760364 12.429467 9.289890 9.125796 9.059802 29 C 6.314927 11.451211 8.097619 8.398665 8.344530 30 C 5.006655 10.176776 6.895664 7.014420 6.973966 31 C 8.184242 13.747690 10.534518 10.550523 10.476716 32 H 8.263705 5.236068 5.249368 5.580898 6.068239 33 H 4.991841 5.610903 5.500295 2.666092 3.338773 34 H 4.811612 2.564552 4.533486 2.425580 2.015478 35 H 8.170693 2.597028 4.546519 6.105869 5.841056 36 H 3.767414 6.149950 2.198564 3.379582 3.646099 37 H 2.422252 9.336227 7.672157 5.205352 5.113274 38 H 4.386193 11.122146 8.784452 7.136449 7.084357 39 H 6.744480 13.135520 10.448790 9.421265 9.348594 40 H 7.152253 11.785679 8.241802 9.033313 8.980582 41 H 4.960974 9.460363 5.967839 6.584978 6.559254 42 H 4.871522 6.201160 2.364229 3.300521 4.068309 43 H 3.867997 6.621561 3.923804 2.496453 3.444959 6 7 8 9 10 6 N 0.000000 7 N 2.263053 0.000000 8 N 2.188398 1.351503 0.000000 9 N 7.955785 6.874114 6.009303 0.000000 10 N 15.522193 14.287031 13.502996 7.599029 0.000000 11 C 1.359452 1.320214 2.080033 7.938784 15.446664 12 C 1.320177 2.207717 1.346532 6.770826 14.305012 13 C 3.587334 2.427157 1.438648 4.657115 12.086235 14 C 4.254098 3.350005 2.457412 3.772745 11.363270 15 C 4.236684 3.167812 2.843235 4.683470 12.106637 16 C 4.069236 3.660603 3.396949 5.653148 13.018096 17 C 4.661811 4.209373 4.343431 6.729410 13.873295 18 C 5.377390 4.397356 4.830561 6.979662 13.869128 19 C 5.467696 3.963387 4.430425 6.237900 13.047565 20 C 4.923294 3.308182 3.460469 5.090721 12.178292 21 C 5.696846 4.547945 3.750225 2.375845 9.922671 22 C 6.687013 5.789937 4.830367 1.341828 8.896300 23 C 8.441204 7.931266 6.796909 2.307583 7.765502 24 C 8.831276 7.964665 6.978802 1.338793 6.854321 25 C 10.252069 9.265344 8.339239 2.434969 5.385199 26 C 11.245305 10.414150 9.403176 3.710776 4.830699 27 C 12.565454 11.635355 10.673420 4.853534 3.507110 28 C 12.972778 11.828935 10.989976 5.055151 2.592720 29 C 12.129910 10.837604 10.101864 4.215976 3.509218 30 C 10.759774 9.519982 8.753212 2.831890 4.831160 31 C 14.376805 13.178123 12.371773 6.453237 1.162875 32 H 2.151546 2.098980 3.122221 8.870027 16.336799 33 H 2.151877 3.232620 2.131343 6.582333 14.029236 34 H 3.906067 4.063867 3.540161 5.846164 13.232442 35 H 6.163316 5.275984 5.827225 7.929157 14.595542 36 H 6.193518 4.689668 4.159685 2.551546 9.718370 37 H 9.177184 8.839139 7.649912 3.343410 7.696514 38 H 11.087817 10.461060 9.358083 4.066024 5.631667 39 H 13.363779 12.532428 11.520185 5.817097 3.487329 40 H 12.632278 11.195890 10.569726 4.858629 3.490353 41 H 10.166677 8.789932 8.132474 2.473735 5.651476 42 H 4.212297 2.497411 2.051124 4.733370 11.923496 43 H 4.006363 3.240044 2.081100 4.583819 11.842089 11 12 13 14 15 11 C 0.000000 12 C 2.088396 0.000000 13 C 3.459833 2.512548 0.000000 14 C 4.245390 3.195124 1.549272 0.000000 15 C 3.955141 3.578130 2.536157 1.562313 0.000000 16 C 4.008184 3.659709 3.533933 2.557377 1.397156 17 C 4.382410 4.600639 4.664836 3.830283 2.398721 18 C 4.753721 5.377591 5.051855 4.360988 2.799692 19 C 4.670583 5.290502 4.395323 3.855403 2.419707 20 C 4.258971 4.457099 3.139168 2.584912 1.395315 21 C 5.593201 4.602157 2.499319 1.475526 2.446228 22 C 6.767502 5.491297 3.552928 2.561538 3.648555 23 C 8.783261 7.170592 5.595194 4.724299 5.886564 24 C 8.963207 7.589593 5.650706 4.782718 5.802690 25 C 10.320297 9.015201 6.970187 6.150788 7.079167 26 C 11.422219 9.972963 8.056167 7.278393 8.297431 27 C 12.686611 11.299357 9.298572 8.540260 9.494673 28 C 12.951907 11.747135 9.585920 8.827509 9.637589 29 C 11.998386 10.953869 8.700037 7.931145 8.618143 30 C 10.657365 9.582620 7.361676 6.557568 7.284163 31 C 14.323396 13.156059 10.959465 10.222390 10.992170 32 H 1.081452 3.132254 4.447324 5.198025 4.698777 33 H 3.148684 1.079617 2.840090 3.306279 3.989277 34 H 4.206312 3.432002 3.763096 2.778856 2.177176 35 H 5.499672 6.311283 6.122617 5.447749 3.885763 36 H 5.856557 5.209362 2.920388 2.196104 2.683303 37 H 9.625054 7.901510 6.507444 5.673821 6.852293 38 H 11.390349 9.795848 8.069381 7.317422 8.439231 39 H 13.552510 12.080099 10.162765 9.426217 10.433089 40 H 12.394309 11.504101 9.177976 8.432149 8.985543 41 H 9.957821 9.048201 6.760276 5.952158 6.535577 42 H 3.749302 3.337274 1.087700 2.182578 2.842034 43 H 4.127289 2.788105 1.092551 2.157463 3.473415 16 17 18 19 20 16 C 0.000000 17 C 1.388698 0.000000 18 C 2.434631 1.398545 0.000000 19 C 2.793872 2.392003 1.382594 0.000000 20 C 2.400023 2.733827 2.380066 1.368477 0.000000 21 C 3.580137 4.726974 5.029720 4.304280 3.012932 22 C 4.555627 5.751559 6.175422 5.550212 4.324451 23 C 6.523939 7.754139 8.355514 7.878015 6.704622 24 C 6.633691 7.761252 8.135467 7.489829 6.350213 25 C 7.945752 8.992817 9.251018 8.539463 7.468431 26 C 9.090161 10.183115 10.531827 9.875312 8.784844 27 C 10.318571 11.353516 11.614484 10.911807 9.873102 28 C 10.537012 11.466944 11.562649 10.776416 9.823840 29 C 9.575175 10.431610 10.415464 9.572267 8.672213 30 C 8.241729 9.149968 9.200249 8.380095 7.417605 31 C 11.899397 12.784989 12.821096 12.012797 11.109138 32 H 4.652356 4.730752 4.926999 4.930675 4.788786 33 H 4.001106 5.098488 6.033410 5.996860 5.070123 34 H 1.083543 2.133795 3.402751 3.875904 3.399418 35 H 3.401120 2.143168 1.090269 2.176953 3.385784 36 H 3.973869 4.902902 4.897651 3.938560 2.706307 37 H 7.387352 8.625588 9.305037 8.895301 7.735770 38 H 9.145839 10.309527 10.790970 10.214645 9.078407 39 H 11.214470 12.278996 12.598269 11.929609 10.873967 40 H 9.978538 10.732983 10.579725 9.681147 8.877626 41 H 7.548988 8.379252 8.318544 7.440007 6.528568 42 H 4.048255 4.997442 5.085963 4.177352 2.939218 43 H 4.386115 5.612631 6.098213 5.462865 4.173919 21 22 23 24 25 21 C 0.000000 22 C 1.382462 0.000000 23 C 3.794087 2.426605 0.000000 24 C 3.525933 2.223085 1.403507 0.000000 25 C 4.801772 3.603134 2.551298 1.469372 0.000000 26 C 6.014327 4.724924 3.019635 2.505966 1.401978 27 C 7.214002 5.983668 4.403585 3.775486 2.421842 28 C 7.410148 6.328295 5.212191 4.261634 2.792479 29 C 6.471963 5.549283 4.965322 3.755630 2.422296 30 C 5.106275 4.164865 3.789496 2.476698 1.402811 31 C 8.789984 7.742461 6.616529 5.691457 4.222324 32 H 6.506899 7.734069 9.811086 9.940482 11.274997 33 H 4.628215 5.270498 6.638707 7.235771 8.684938 34 H 3.898689 4.648613 6.324070 6.660883 8.036069 35 H 6.073150 7.186017 9.325754 9.075740 10.137456 36 H 1.084670 2.091016 4.461119 3.865869 4.920961 37 H 4.843046 3.491107 1.082228 2.236739 2.935137 38 H 6.191762 4.836198 2.717692 2.744025 2.167489 39 H 8.148421 6.873277 5.061630 4.653841 3.407024 40 H 6.958826 6.195115 5.911381 4.625841 3.408014 41 H 4.481091 3.778078 4.061782 2.666893 2.150406 42 H 2.686636 3.853936 6.034775 5.848101 7.040487 43 H 2.813489 3.500366 5.190959 5.389560 6.709730 26 27 28 29 30 26 C 0.000000 27 C 1.386737 0.000000 28 C 2.410433 1.401842 0.000000 29 C 2.795049 2.432369 1.402550 0.000000 30 C 2.420700 2.794132 2.409754 1.385772 0.000000 31 C 3.716541 2.449904 1.429845 2.451670 3.716622 32 H 12.412061 13.657473 13.868894 12.867939 11.542881 33 H 9.529790 10.886460 11.451289 10.767206 9.394920 34 H 9.068556 10.351222 10.707209 9.856858 8.503539 35 H 11.423395 12.465011 12.356787 11.184402 10.018316 36 H 6.240341 7.313650 7.306472 6.223032 4.925165 37 H 2.885515 4.215716 5.256500 5.293861 4.305057 38 H 1.085008 2.131959 3.387298 3.879912 3.411026 39 H 2.150252 1.084884 2.158878 3.413960 3.878984 40 H 3.880065 3.413844 2.159400 1.085044 2.150162 41 H 3.399619 3.878694 3.397391 2.147887 1.084642 42 H 8.203387 9.359831 9.504468 8.526598 7.244066 43 H 7.669091 8.932048 9.335249 8.571739 7.249271 31 32 33 34 35 31 C 0.000000 32 H 15.224743 0.000000 33 H 12.872242 4.164649 0.000000 34 H 12.096304 4.933593 3.519490 0.000000 35 H 13.575836 5.497803 6.990632 4.270556 0.000000 36 H 8.623595 6.669440 5.410011 4.529309 5.888199 37 H 6.587749 10.670277 7.263968 7.080221 10.262510 38 H 4.579792 12.414788 9.247630 8.998831 11.713682 39 H 2.671122 14.544688 11.601836 11.181032 13.455415 40 H 2.673360 13.209686 11.404312 10.359485 11.287158 41 H 4.596496 10.794129 8.970488 7.923725 9.114653 42 H 10.828546 4.592405 3.832042 4.507202 6.119934 43 H 10.712650 5.156466 2.777896 4.417030 7.175950 36 37 38 39 40 36 H 0.000000 37 H 5.540890 0.000000 38 H 6.588214 2.227063 0.000000 39 H 8.312308 4.664531 2.457141 0.000000 40 H 6.554724 6.317952 4.964887 4.307566 0.000000 41 H 4.125984 4.786629 4.304406 4.963563 2.483398 42 H 2.689289 7.008301 8.341694 10.272134 8.897167 43 H 3.389773 6.014913 7.582240 9.728456 9.138429 41 42 43 41 H 0.000000 42 H 6.549684 0.000000 43 H 6.782820 1.784505 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398810 0.0578261 0.0549826 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3708088575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3260139029 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.001976 -0.001067 0.000534 Rot= 1.000000 0.000017 -0.000007 -0.000075 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2870 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2806 1277. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810525 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000000087 -0.000006173 0.000010547 2 9 0.000003348 -0.000000315 0.000002417 3 9 0.000001590 -0.000002374 0.000002665 4 8 -0.000011259 -0.000018736 0.000007456 5 1 0.000008503 0.000001336 -0.000009564 6 7 0.000017422 -0.000000830 -0.000006812 7 7 0.000008491 -0.000003990 -0.000001806 8 7 -0.000001860 -0.000004974 -0.000003404 9 7 0.000000598 0.000000655 -0.000011509 10 7 -0.000000572 -0.000000027 0.000003427 11 6 -0.000015582 0.000007271 -0.000004318 12 6 -0.000010051 0.000005260 0.000005103 13 6 -0.000011816 -0.000003890 0.000006445 14 6 0.000015943 0.000032221 -0.000007341 15 6 0.000001271 -0.000024290 0.000020386 16 6 0.000003935 0.000014699 0.000003008 17 6 -0.000006458 -0.000009255 -0.000012130 18 6 0.000002829 0.000004552 0.000004505 19 6 0.000002795 0.000001969 0.000008332 20 6 -0.000003530 0.000011142 -0.000014292 21 6 -0.000004929 -0.000007258 -0.000008549 22 6 -0.000003872 0.000011197 0.000002085 23 6 0.000003352 0.000003634 -0.000011837 24 6 -0.000003873 -0.000006166 0.000015655 25 6 0.000000405 0.000001598 -0.000000241 26 6 0.000001051 -0.000003506 -0.000006564 27 6 -0.000001401 0.000002640 0.000007073 28 6 0.000000703 -0.000004233 -0.000000609 29 6 -0.000001584 0.000004268 0.000002436 30 6 0.000004299 -0.000004679 -0.000001760 31 6 0.000002229 -0.000001739 -0.000003401 32 1 -0.000000121 0.000000024 -0.000000972 33 1 -0.000001117 0.000003259 0.000002071 34 1 -0.000004460 -0.000001458 0.000000059 35 1 -0.000004071 -0.000001893 0.000001419 36 1 0.000003088 0.000001835 0.000000231 37 1 0.000001217 -0.000001424 -0.000000153 38 1 -0.000001343 0.000000503 0.000001036 39 1 0.000000653 -0.000000415 -0.000001347 40 1 0.000000868 -0.000002018 -0.000000227 41 1 -0.000000403 0.000000058 0.000000650 42 1 0.000003342 -0.000001254 -0.000002046 43 1 0.000000281 0.000002778 0.000001879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032221 RMS 0.000007160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018018 RMS 0.000003592 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= -2.90D-08 DEPred=-2.04D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.19D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00517 0.00566 0.01069 0.01221 Eigenvalues --- 0.01349 0.01481 0.01572 0.01677 0.01793 Eigenvalues --- 0.01822 0.01852 0.02015 0.02048 0.02062 Eigenvalues --- 0.02088 0.02123 0.02126 0.02133 0.02165 Eigenvalues --- 0.02166 0.02186 0.02195 0.02200 0.02224 Eigenvalues --- 0.02274 0.02345 0.02370 0.02406 0.02457 Eigenvalues --- 0.02504 0.02566 0.02729 0.03594 0.05521 Eigenvalues --- 0.05530 0.06268 0.06562 0.07323 0.07701 Eigenvalues --- 0.08137 0.08407 0.09499 0.12432 0.12935 Eigenvalues --- 0.15553 0.15793 0.15959 0.15999 0.16001 Eigenvalues --- 0.16004 0.16007 0.16024 0.16097 0.16161 Eigenvalues --- 0.16246 0.16475 0.19975 0.22050 0.22662 Eigenvalues --- 0.22851 0.23021 0.23656 0.23784 0.23805 Eigenvalues --- 0.24002 0.24193 0.24811 0.24985 0.25022 Eigenvalues --- 0.25098 0.25185 0.25611 0.25898 0.26481 Eigenvalues --- 0.27522 0.28931 0.32866 0.33285 0.34363 Eigenvalues --- 0.34530 0.34901 0.35060 0.35262 0.35307 Eigenvalues --- 0.35328 0.35384 0.35444 0.35605 0.35739 Eigenvalues --- 0.35861 0.35958 0.36325 0.37277 0.40291 Eigenvalues --- 0.40591 0.41249 0.41581 0.42323 0.42393 Eigenvalues --- 0.43377 0.44425 0.44593 0.45436 0.45726 Eigenvalues --- 0.46391 0.46517 0.46848 0.47727 0.48667 Eigenvalues --- 0.49164 0.50196 0.51562 0.52227 0.53732 Eigenvalues --- 0.54014 0.54705 0.55621 0.56391 0.57049 Eigenvalues --- 0.60289 0.68983 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.13704546D-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: 2.19099 -1.19099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00169914 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000201 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 3.35984 0.00001 0.00005 0.00001 0.00006 3.35990 R2 3.18805 -0.00001 0.00002 -0.00002 -0.00000 3.18804 R3 2.54929 -0.00000 -0.00000 -0.00000 -0.00001 2.54928 R4 2.59448 0.00000 0.00006 -0.00000 0.00006 2.59454 R5 1.82737 -0.00001 -0.00001 -0.00001 -0.00001 1.82736 R6 2.66674 0.00002 0.00001 0.00003 0.00004 2.66678 R7 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R8 2.49477 0.00001 -0.00002 0.00001 -0.00001 2.49476 R9 2.55397 0.00000 -0.00001 0.00000 -0.00001 2.55396 R10 2.49484 -0.00000 0.00000 -0.00000 0.00000 2.49484 R11 2.54458 -0.00001 0.00001 -0.00001 0.00000 2.54458 R12 2.71865 0.00001 -0.00001 0.00000 -0.00001 2.71864 R13 2.53569 -0.00000 -0.00003 -0.00000 -0.00003 2.53565 R14 2.52995 0.00001 0.00001 0.00000 0.00002 2.52997 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04365 0.00000 -0.00000 0.00000 -0.00000 2.04365 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92770 -0.00001 -0.00002 -0.00002 -0.00004 2.92766 R19 2.05546 -0.00000 -0.00001 0.00000 -0.00001 2.05545 R20 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R21 2.95234 -0.00002 0.00004 -0.00005 -0.00001 2.95233 R22 2.78834 -0.00000 0.00004 -0.00001 0.00003 2.78837 R23 2.64024 -0.00000 0.00001 -0.00001 -0.00000 2.64024 R24 2.63676 0.00001 -0.00002 0.00001 -0.00001 2.63676 R25 2.62426 -0.00000 -0.00001 0.00000 -0.00001 2.62425 R26 2.04760 0.00000 -0.00001 0.00001 -0.00000 2.04760 R27 2.64287 0.00001 0.00002 0.00000 0.00003 2.64289 R28 2.61272 0.00000 -0.00000 0.00001 0.00000 2.61273 R29 2.06031 0.00000 -0.00001 0.00000 -0.00000 2.06031 R30 2.58605 -0.00001 -0.00002 -0.00001 -0.00003 2.58602 R31 2.61247 0.00000 0.00002 -0.00001 0.00001 2.61249 R32 2.04973 0.00000 -0.00001 0.00001 -0.00000 2.04972 R33 2.65224 -0.00000 -0.00001 0.00001 -0.00000 2.65224 R34 2.04511 0.00000 -0.00001 0.00000 -0.00001 2.04510 R35 2.77671 -0.00000 0.00003 -0.00001 0.00003 2.77674 R36 2.64935 -0.00000 0.00001 -0.00000 0.00001 2.64936 R37 2.65093 -0.00000 0.00002 -0.00000 0.00002 2.65095 R38 2.62055 0.00000 -0.00001 0.00000 -0.00000 2.62055 R39 2.05037 -0.00000 -0.00001 -0.00000 -0.00001 2.05036 R40 2.64910 -0.00000 0.00001 -0.00000 0.00000 2.64910 R41 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R42 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R43 2.70202 -0.00000 -0.00002 0.00000 -0.00002 2.70200 R44 2.61873 0.00000 -0.00001 0.00000 -0.00001 2.61872 R45 2.05044 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R46 2.04968 -0.00000 -0.00001 0.00000 -0.00001 2.04967 A1 1.55099 0.00000 -0.00001 -0.00000 -0.00001 1.55098 A2 1.90139 0.00000 -0.00000 0.00001 0.00001 1.90139 A3 1.78712 -0.00000 0.00001 -0.00001 -0.00000 1.78711 A4 1.78456 0.00001 0.00000 -0.00000 -0.00000 1.78456 A5 1.91678 -0.00000 0.00000 -0.00000 -0.00000 1.91678 A6 2.10945 0.00000 -0.00000 -0.00000 -0.00001 2.10945 A7 2.24876 0.00000 0.00003 -0.00001 0.00003 2.24879 A8 1.95577 0.00000 0.00004 -0.00000 0.00004 1.95581 A9 2.01123 -0.00000 -0.00001 0.00000 -0.00000 2.01123 A10 2.15084 0.00000 0.00002 -0.00001 0.00001 2.15085 A11 2.12108 0.00000 -0.00001 0.00000 -0.00001 2.12107 A12 1.92498 0.00000 -0.00000 0.00001 0.00000 1.92498 A13 2.21948 0.00000 0.00000 0.00001 0.00001 2.21949 A14 2.13873 -0.00000 0.00000 -0.00001 -0.00001 2.13871 A15 1.93046 -0.00000 0.00001 -0.00003 -0.00002 1.93044 A16 1.88066 -0.00000 -0.00000 -0.00001 -0.00001 1.88065 A17 1.91730 0.00000 0.00002 0.00001 0.00003 1.91733 A18 1.92859 0.00000 -0.00001 0.00002 0.00002 1.92861 A19 1.88950 -0.00000 -0.00004 0.00001 -0.00003 1.88947 A20 1.91754 -0.00000 0.00002 -0.00001 0.00001 1.91755 A21 1.82839 -0.00000 -0.00006 0.00001 -0.00005 1.82834 A22 1.95420 0.00000 -0.00003 0.00000 -0.00002 1.95418 A23 1.96003 0.00000 0.00005 0.00000 0.00005 1.96008 A24 1.90568 0.00001 0.00001 0.00002 0.00003 1.90571 A25 1.94452 0.00001 0.00004 0.00002 0.00005 1.94457 A26 1.87160 -0.00001 -0.00001 -0.00004 -0.00005 1.87155 A27 2.08503 0.00001 -0.00004 0.00004 0.00000 2.08504 A28 2.12489 -0.00000 0.00003 -0.00002 0.00001 2.12490 A29 2.06843 -0.00000 0.00001 -0.00002 -0.00001 2.06842 A30 2.07460 0.00001 0.00000 0.00001 0.00001 2.07461 A31 2.13301 -0.00000 -0.00006 0.00002 -0.00004 2.13297 A32 2.07373 -0.00001 0.00006 -0.00003 0.00003 2.07376 A33 2.06663 -0.00000 0.00002 -0.00001 0.00001 2.06664 A34 2.09093 0.00001 -0.00001 0.00001 0.00000 2.09093 A35 2.12465 -0.00001 -0.00000 -0.00001 -0.00001 2.12463 A36 2.07083 0.00000 -0.00001 0.00001 -0.00000 2.07083 A37 2.06576 -0.00000 -0.00001 -0.00001 -0.00002 2.06574 A38 2.14553 0.00000 0.00002 0.00000 0.00002 2.14555 A39 2.09085 -0.00000 0.00002 -0.00002 0.00000 2.09085 A40 2.05355 -0.00001 0.00001 -0.00002 -0.00001 2.05354 A41 2.09551 0.00000 -0.00001 0.00001 -0.00000 2.09551 A42 2.13290 0.00000 -0.00000 0.00002 0.00002 2.13291 A43 2.22206 0.00001 -0.00004 0.00003 -0.00001 2.22206 A44 2.04765 -0.00001 -0.00001 -0.00001 -0.00002 2.04763 A45 2.01346 -0.00000 0.00004 -0.00002 0.00003 2.01349 A46 1.96783 -0.00000 -0.00002 0.00000 -0.00002 1.96781 A47 2.19510 0.00000 -0.00002 0.00001 -0.00001 2.19509 A48 2.11882 0.00000 0.00004 -0.00001 0.00003 2.11885 A49 1.95044 0.00000 0.00002 0.00001 0.00003 1.95047 A50 2.10207 -0.00000 -0.00006 -0.00000 -0.00006 2.10200 A51 2.23055 -0.00000 0.00004 -0.00000 0.00004 2.23059 A52 1.99967 -0.00001 -0.00003 -0.00001 -0.00003 1.99963 A53 2.09747 0.00000 -0.00001 -0.00000 -0.00002 2.09745 A54 2.18596 0.00000 0.00004 0.00001 0.00005 2.18601 A55 2.12130 0.00000 0.00006 -0.00000 0.00006 2.12136 A56 2.07929 -0.00000 -0.00002 -0.00000 -0.00002 2.07927 A57 2.08259 -0.00000 -0.00004 0.00000 -0.00004 2.08255 A58 2.10409 -0.00000 0.00002 -0.00000 0.00002 2.10411 A59 2.10737 0.00000 0.00005 0.00001 0.00006 2.10743 A60 2.07165 -0.00000 -0.00007 -0.00000 -0.00007 2.07158 A61 2.08787 -0.00000 0.00001 -0.00000 0.00001 2.08789 A62 2.10175 -0.00000 -0.00000 -0.00000 -0.00001 2.10174 A63 2.09355 0.00000 -0.00001 0.00000 -0.00000 2.09355 A64 2.09968 0.00000 -0.00002 0.00000 -0.00002 2.09966 A65 2.09094 -0.00000 0.00001 -0.00000 0.00001 2.09095 A66 2.09257 -0.00000 0.00002 -0.00000 0.00001 2.09258 A67 2.08722 -0.00000 0.00001 -0.00000 0.00000 2.08722 A68 2.09315 0.00000 -0.00000 0.00000 0.00000 2.09315 A69 2.10282 0.00000 -0.00001 -0.00000 -0.00001 2.10281 A70 2.10491 0.00000 0.00002 0.00000 0.00002 2.10493 A71 2.07867 0.00000 -0.00002 0.00000 -0.00002 2.07865 A72 2.09960 -0.00000 -0.00000 -0.00000 -0.00001 2.09960 A73 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 A74 3.14143 -0.00000 0.00001 0.00001 0.00002 3.14145 D1 -0.00765 0.00000 -0.00006 0.00012 0.00006 -0.00760 D2 3.07672 0.00000 -0.00009 0.00013 0.00004 3.07676 D3 0.00062 -0.00000 0.00008 -0.00012 -0.00004 0.00058 D4 3.12654 0.00000 0.00027 -0.00003 0.00024 3.12678 D5 -2.88198 0.00001 -0.00070 0.00039 -0.00031 -2.88229 D6 -0.81878 0.00001 -0.00074 0.00042 -0.00032 -0.81910 D7 1.28809 -0.00000 -0.00073 0.00037 -0.00037 1.28772 D8 0.00349 0.00001 -0.00006 0.00008 0.00001 0.00351 D9 3.13618 0.00000 -0.00001 0.00006 0.00005 3.13624 D10 -0.01105 -0.00001 0.00010 -0.00018 -0.00008 -0.01113 D11 3.13004 -0.00000 -0.00001 0.00000 -0.00001 3.13003 D12 -0.01197 0.00000 0.00006 -0.00017 -0.00011 -0.01207 D13 -3.02799 0.00000 -0.00018 -0.00008 -0.00026 -3.02825 D14 0.00523 -0.00001 0.00001 0.00005 0.00006 0.00529 D15 -3.12762 0.00000 -0.00005 0.00007 0.00002 -3.12760 D16 0.01526 0.00000 -0.00010 0.00023 0.00013 0.01539 D17 -3.12585 -0.00000 -0.00000 0.00006 0.00006 -3.12580 D18 3.01839 0.00000 0.00016 0.00014 0.00029 3.01868 D19 -0.12273 -0.00000 0.00026 -0.00004 0.00022 -0.12251 D20 1.75195 0.00000 0.00009 -0.00004 0.00006 1.75201 D21 -0.35782 -0.00000 0.00010 -0.00004 0.00005 -0.35776 D22 -2.44643 0.00000 0.00007 -0.00004 0.00003 -2.44640 D23 -1.23779 0.00000 -0.00019 0.00007 -0.00012 -1.23791 D24 2.93563 -0.00000 -0.00019 0.00006 -0.00013 2.93550 D25 0.84702 0.00000 -0.00022 0.00007 -0.00015 0.84687 D26 0.01280 -0.00000 0.00002 -0.00008 -0.00006 0.01274 D27 -3.07441 -0.00000 0.00005 -0.00009 -0.00004 -3.07445 D28 -0.01256 0.00000 0.00004 -0.00001 0.00003 -0.01253 D29 -3.14036 0.00000 -0.00016 0.00002 -0.00014 -3.14051 D30 1.20766 0.00000 -0.00002 -0.00003 -0.00005 1.20761 D31 -0.88821 -0.00000 0.00004 -0.00005 -0.00001 -0.88822 D32 -2.95221 0.00000 0.00002 -0.00001 0.00001 -2.95220 D33 -2.99449 -0.00000 -0.00002 -0.00004 -0.00006 -2.99455 D34 1.19283 -0.00000 0.00004 -0.00006 -0.00002 1.19281 D35 -0.87117 0.00000 0.00002 -0.00003 -0.00000 -0.87117 D36 -0.89383 -0.00000 -0.00003 -0.00003 -0.00006 -0.89389 D37 -2.98970 -0.00000 0.00003 -0.00005 -0.00002 -2.98971 D38 1.22949 0.00000 0.00002 -0.00002 -0.00000 1.22949 D39 -0.08484 0.00000 0.00005 0.00009 0.00014 -0.08471 D40 -3.11945 0.00000 0.00007 0.00008 0.00016 -3.11929 D41 1.93180 -0.00000 -0.00004 0.00012 0.00008 1.93188 D42 -1.10281 -0.00000 -0.00001 0.00011 0.00010 -1.10271 D43 -2.24227 0.00000 0.00001 0.00012 0.00013 -2.24215 D44 1.00631 0.00000 0.00004 0.00011 0.00015 1.00645 D45 0.13864 -0.00000 0.00032 -0.00011 0.00021 0.13885 D46 -3.00732 0.00000 0.00028 -0.00008 0.00019 -3.00713 D47 -1.90634 -0.00000 0.00034 -0.00013 0.00021 -1.90613 D48 1.23088 -0.00000 0.00030 -0.00011 0.00019 1.23107 D49 2.29248 -0.00000 0.00031 -0.00013 0.00018 2.29266 D50 -0.85348 -0.00000 0.00027 -0.00011 0.00016 -0.85332 D51 -3.06442 -0.00000 0.00010 -0.00005 0.00005 -3.06438 D52 0.01113 0.00000 0.00010 -0.00002 0.00008 0.01121 D53 -0.02636 -0.00000 0.00007 -0.00004 0.00003 -0.02633 D54 3.04920 0.00000 0.00008 -0.00002 0.00006 3.04926 D55 0.02128 0.00000 -0.00011 -0.00002 -0.00013 0.02115 D56 3.10981 0.00000 -0.00023 0.00014 -0.00009 3.10972 D57 -3.01431 -0.00000 -0.00008 -0.00003 -0.00011 -3.01442 D58 0.07422 0.00000 -0.00020 0.00012 -0.00007 0.07415 D59 3.13709 0.00000 0.00005 -0.00002 0.00004 3.13713 D60 -0.05213 -0.00000 0.00007 -0.00006 0.00001 -0.05212 D61 0.05926 -0.00000 0.00006 -0.00005 0.00001 0.05927 D62 -3.12996 -0.00000 0.00007 -0.00009 -0.00002 -3.12998 D63 -3.10527 0.00000 -0.00008 0.00004 -0.00004 -3.10531 D64 0.08437 0.00000 -0.00010 0.00005 -0.00006 0.08432 D65 0.08460 0.00000 -0.00009 0.00009 -0.00001 0.08459 D66 -3.00894 0.00000 -0.00012 0.00009 -0.00003 -3.00897 D67 -0.03701 -0.00000 -0.00003 -0.00001 -0.00004 -0.03704 D68 3.05421 -0.00000 -0.00000 -0.00001 -0.00002 3.05419 D69 3.04528 0.00000 0.00006 0.00006 0.00011 3.04539 D70 -0.04201 -0.00000 0.00017 -0.00010 0.00008 -0.04194 D71 0.06657 0.00000 0.00001 0.00004 0.00005 0.06662 D72 -3.13684 0.00000 -0.00002 0.00005 0.00003 -3.13682 D73 -3.07073 0.00000 0.00005 0.00001 0.00007 -3.07066 D74 0.00904 0.00000 0.00003 0.00002 0.00005 0.00909 D75 0.00662 0.00000 -0.00009 0.00010 0.00001 0.00663 D76 3.13361 0.00000 0.00013 0.00007 0.00020 3.13381 D77 -3.11787 -0.00000 -0.00029 0.00000 -0.00029 -3.11816 D78 0.00912 -0.00000 -0.00008 -0.00003 -0.00011 0.00901 D79 -2.98724 -0.00000 -0.00284 -0.00013 -0.00298 -2.99022 D80 0.15180 -0.00000 -0.00283 -0.00012 -0.00296 0.14884 D81 0.16970 -0.00000 -0.00307 -0.00010 -0.00317 0.16654 D82 -2.97444 -0.00000 -0.00306 -0.00009 -0.00315 -2.97759 D83 -3.13941 -0.00000 -0.00007 0.00000 -0.00007 -3.13947 D84 0.01471 -0.00000 -0.00028 -0.00001 -0.00029 0.01442 D85 0.00474 -0.00000 -0.00008 -0.00001 -0.00009 0.00466 D86 -3.12432 -0.00000 -0.00029 -0.00002 -0.00031 -3.12463 D87 3.13960 0.00000 0.00008 0.00000 0.00008 3.13968 D88 0.00011 0.00000 0.00002 -0.00000 0.00002 0.00013 D89 -0.00448 0.00000 0.00009 0.00001 0.00010 -0.00439 D90 3.13921 0.00000 0.00003 0.00001 0.00004 3.13925 D91 -0.00176 -0.00000 0.00001 0.00000 0.00001 -0.00174 D92 -3.13911 -0.00000 -0.00005 -0.00000 -0.00005 -3.13916 D93 3.12756 0.00000 0.00022 0.00001 0.00023 3.12779 D94 -0.00979 0.00000 0.00016 0.00001 0.00017 -0.00962 D95 -0.00154 0.00000 0.00005 0.00001 0.00006 -0.00149 D96 -3.14122 0.00000 0.00003 0.00000 0.00004 -3.14119 D97 3.13583 0.00000 0.00011 0.00001 0.00012 3.13595 D98 -0.00385 0.00000 0.00010 0.00001 0.00010 -0.00375 D99 0.00180 -0.00000 -0.00004 -0.00001 -0.00005 0.00175 D100 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D101 3.14148 -0.00000 -0.00003 -0.00000 -0.00003 3.14145 D102 -0.00180 -0.00000 0.00001 0.00000 0.00001 -0.00178 D103 0.00124 -0.00000 -0.00003 -0.00000 -0.00003 0.00121 D104 3.14071 -0.00000 0.00003 -0.00000 0.00002 3.14073 D105 -3.13866 -0.00000 -0.00007 -0.00001 -0.00007 -3.13873 D106 0.00081 -0.00000 -0.00002 -0.00000 -0.00002 0.00079 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.010375 0.000006 NO RMS Displacement 0.001699 0.000004 NO Predicted change in Energy=-2.068542D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180086 5.332503 7.762038 2 9 0 -0.077761 7.406673 1.257921 3 9 0 2.970093 10.137830 4.856735 4 8 0 2.676316 5.906635 5.075635 5 1 0 1.726804 5.733282 5.016816 6 7 0 4.846853 6.194195 1.562590 7 7 0 4.820908 8.208357 2.594038 8 7 0 4.676343 7.209990 3.493435 9 7 0 1.862423 7.713896 8.779233 10 7 0 -0.055162 9.155588 15.989587 11 6 0 4.922666 7.547323 1.455775 12 6 0 4.682807 6.021206 2.861056 13 6 0 4.390465 7.496113 4.874053 14 6 0 2.882666 7.299423 5.170761 15 6 0 2.044277 8.087912 4.114261 16 6 0 1.299869 7.384606 3.163861 17 6 0 0.633970 8.095309 2.173936 18 6 0 0.639917 9.493486 2.141846 19 6 0 1.412017 10.174458 3.064726 20 6 0 2.114088 9.477595 4.010329 21 6 0 2.521395 7.829611 6.499526 22 6 0 2.176946 7.105235 7.625516 23 6 0 1.764972 5.490640 9.389544 24 6 0 1.640297 6.836918 9.766126 25 6 0 1.280550 7.311981 11.109254 26 6 0 1.216887 6.438104 12.203714 27 6 0 0.872665 6.908178 13.462116 28 6 0 0.588375 8.269377 13.639554 29 6 0 0.652736 9.153308 12.552506 30 6 0 0.997464 8.672736 11.299285 31 6 0 0.233538 8.758192 14.935541 32 1 0 5.064523 8.060552 0.514495 33 1 0 4.566266 5.084281 3.384657 34 1 0 1.273162 6.301725 3.137075 35 1 0 -0.001108 9.997607 1.418223 36 1 0 2.525633 8.907156 6.623550 37 1 0 1.613779 4.613066 10.004530 38 1 0 1.446537 5.384220 12.086158 39 1 0 0.826266 6.230407 14.307954 40 1 0 0.431588 10.205740 12.696723 41 1 0 1.049947 9.345960 10.450488 42 1 0 4.685757 8.524913 5.067586 43 1 0 4.957183 6.819717 5.518246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.190521 0.000000 3 F 5.670631 5.449779 0.000000 4 O 2.791528 4.940648 4.247027 0.000000 5 H 2.811109 4.492882 4.579458 0.966998 0.000000 6 N 6.803478 5.080822 5.470455 4.139494 4.677481 7 N 6.477090 5.140512 3.502595 4.006935 4.644279 8 N 5.289350 5.257159 3.652687 2.863949 3.633337 9 N 2.608951 7.773598 4.742192 4.200624 4.254057 10 N 9.343708 14.835134 11.578314 11.710295 11.631392 11 C 7.224688 5.006316 4.699978 4.565231 5.117156 12 C 5.545949 5.210813 4.884948 2.990568 3.669899 13 C 4.231718 5.748866 2.999405 2.346355 3.197350 14 C 3.328228 4.907744 2.857063 1.411201 1.952566 15 C 4.573510 3.622956 2.368663 2.466107 2.541589 16 C 5.111667 2.351799 3.638092 2.780987 2.518449 17 C 6.422651 1.349023 4.102045 4.169092 3.854273 18 C 7.160479 2.377220 3.635315 5.061575 4.856533 19 C 6.789639 3.625551 2.374918 4.884315 4.861460 20 C 5.591195 4.082728 1.372974 3.768652 3.896523 21 C 2.818860 5.865911 2.868444 2.397770 2.687824 22 C 1.777983 6.761718 4.182328 2.861451 2.981644 23 C 1.687040 8.555124 6.602655 4.428703 4.379622 24 C 2.563398 8.698615 6.063539 4.892798 4.876623 25 C 3.991410 9.944986 7.066398 6.350410 6.309456 26 C 4.677456 11.064566 8.410697 7.295334 7.239358 27 C 6.056649 12.251293 9.427748 8.636510 8.569307 28 C 6.760472 12.429515 9.289866 9.125939 9.059769 29 C 6.315056 11.452162 8.097180 8.398771 8.344868 30 C 5.006782 10.177819 6.895231 7.014533 6.974363 31 C 8.184348 13.747756 10.534442 10.550653 10.476690 32 H 8.263722 5.236729 5.249454 5.580940 6.068562 33 H 4.991686 5.611016 5.500286 2.666005 3.338816 34 H 4.811671 2.564591 4.533487 2.425480 2.015525 35 H 8.170972 2.597019 4.546544 6.105843 5.841234 36 H 3.767452 6.149723 2.198577 3.379626 3.645984 37 H 2.422203 9.336419 7.672184 5.205412 5.113214 38 H 4.386204 11.120455 8.785363 7.136715 7.083502 39 H 6.744485 13.134086 10.449377 9.421423 9.347906 40 H 7.152398 11.787298 8.240997 9.033387 8.981171 41 H 4.961131 9.462339 5.966917 6.585065 6.560060 42 H 4.871338 6.201219 2.364205 3.300500 4.068315 43 H 3.867644 6.621597 3.923773 2.496393 3.444869 6 7 8 9 10 6 N 0.000000 7 N 2.263054 0.000000 8 N 2.188396 1.351500 0.000000 9 N 7.955894 6.874137 6.009303 0.000000 10 N 15.522173 14.286848 13.502826 7.599001 0.000000 11 C 1.359453 1.320214 2.080030 7.938883 15.446584 12 C 1.320171 2.207714 1.346534 6.770863 14.304930 13 C 3.587349 2.427146 1.438645 4.657130 12.086048 14 C 4.254229 3.349992 2.457377 3.772764 11.363237 15 C 4.236936 3.167848 2.843228 4.683473 12.106648 16 C 4.069673 3.660735 3.397012 5.653079 13.018131 17 C 4.662227 4.209479 4.343461 6.729377 13.873403 18 C 5.377655 4.397353 4.830516 6.979711 13.869291 19 C 5.467816 3.963286 4.430315 6.238014 13.047710 20 C 4.923429 3.308129 3.460400 5.090817 12.178340 21 C 5.696989 4.547971 3.750242 2.375857 9.922606 22 C 6.687113 5.789921 4.830327 1.341810 8.896288 23 C 8.441220 7.931181 6.796790 2.307562 7.765649 24 C 8.831371 7.964670 6.978783 1.338801 6.854361 25 C 10.252159 9.265340 8.339215 2.434976 5.385226 26 C 11.245874 10.414828 9.403861 3.710989 4.830700 27 C 12.565933 11.635901 10.673971 4.853678 3.507111 28 C 12.972821 11.828841 10.989883 5.055144 2.592713 29 C 12.129519 10.836866 10.101122 4.215785 3.509224 30 C 10.759377 9.519227 8.752432 2.831641 4.831159 31 C 14.376807 13.177973 12.371630 6.453213 1.162877 32 H 2.151551 2.098975 3.122214 8.870147 16.336730 33 H 2.151875 3.232611 2.131335 6.582332 14.029162 34 H 3.906639 4.064066 3.540279 5.845972 13.232386 35 H 6.163563 5.275964 5.827166 7.929221 14.595772 36 H 6.193670 4.689731 4.159753 2.551604 9.718274 37 H 9.177096 8.838959 7.649685 3.343400 7.696803 38 H 11.088900 10.462431 9.359486 4.066461 5.631614 39 H 13.364533 12.533366 11.521132 5.817312 3.487332 40 H 12.631547 11.194637 10.568489 4.858323 3.490372 41 H 10.165868 8.788521 8.131034 2.473226 5.651470 42 H 4.212267 2.497381 2.051112 4.733422 11.923262 43 H 4.006328 3.240043 2.081115 4.583790 11.841827 11 12 13 14 15 11 C 0.000000 12 C 2.088391 0.000000 13 C 3.459839 2.512563 0.000000 14 C 4.245489 3.195166 1.549252 0.000000 15 C 3.955365 3.578217 2.536160 1.562307 0.000000 16 C 4.008577 3.659894 3.533975 2.557372 1.397156 17 C 4.382803 4.600774 4.664861 3.830278 2.398725 18 C 4.753965 5.377635 5.051838 4.360982 2.799694 19 C 4.670677 5.290469 4.395265 3.855389 2.419701 20 C 4.259085 4.457104 3.139138 2.584908 1.395312 21 C 5.593319 4.602227 2.499361 1.475544 2.446191 22 C 6.767579 5.491315 3.552887 2.561556 3.648584 23 C 8.783261 7.170525 5.595069 4.724306 5.886633 24 C 8.963290 7.589615 5.650694 4.782758 5.802738 25 C 10.320371 9.015222 6.970165 6.150823 7.079214 26 C 11.422844 9.973549 8.056979 7.278675 8.297330 27 C 12.687129 11.299840 9.299215 8.540476 9.494569 28 C 12.951908 11.747114 9.585815 8.827516 9.637624 29 C 11.997872 10.953344 8.699170 7.930929 8.618319 30 C 10.656850 9.582070 7.360741 6.557345 7.284394 31 C 14.323345 13.155998 10.959308 10.222368 10.992186 32 H 1.081451 3.132249 4.447324 5.198137 4.699037 33 H 3.148679 1.079615 2.840095 3.306287 3.989304 34 H 4.206799 3.432282 3.763141 2.778809 2.177148 35 H 5.499896 6.311307 6.122593 5.447742 3.885763 36 H 5.856690 5.209460 2.920511 2.196104 2.683169 37 H 9.624958 7.901330 6.507207 5.673792 6.852383 38 H 11.391555 9.797025 8.071014 7.318004 8.439099 39 H 13.553348 12.080900 10.163858 9.426551 10.432892 40 H 12.393380 11.503197 9.176543 8.431759 8.985800 41 H 9.956803 9.047163 6.758523 5.951697 6.535989 42 H 3.749265 3.337264 1.087696 2.182569 2.842044 43 H 4.127259 2.788110 1.092549 2.157425 3.473400 16 17 18 19 20 16 C 0.000000 17 C 1.388694 0.000000 18 C 2.434631 1.398559 0.000000 19 C 2.793866 2.392013 1.382595 0.000000 20 C 2.400014 2.733826 2.380054 1.368462 0.000000 21 C 3.580059 4.726912 5.029693 4.304287 3.012948 22 C 4.555621 5.751586 6.175503 5.550321 4.324537 23 C 6.523999 7.754255 8.355696 7.878202 6.704749 24 C 6.633684 7.761288 8.135586 7.489997 6.350343 25 C 7.945749 8.992863 9.251150 8.539643 7.468561 26 C 9.089648 10.182464 10.531355 9.875198 8.784933 27 C 10.318117 11.352940 11.614064 10.911700 9.873161 28 C 10.537040 11.467030 11.562802 10.776582 9.823929 29 C 9.575685 10.432374 10.416224 9.572734 8.672341 30 C 8.242321 9.150822 9.201095 8.380632 7.417784 31 C 11.899423 12.785082 12.821249 12.012946 11.109198 32 H 4.652812 4.731253 4.927343 4.930829 4.788938 33 H 4.001199 5.098538 6.033398 5.996795 5.070094 34 H 1.083541 2.133811 3.402767 3.875897 3.399394 35 H 3.401113 2.143167 1.090267 2.176964 3.385776 36 H 3.973677 4.902709 4.897487 3.938455 2.706233 37 H 7.387471 8.625790 9.305306 8.895543 7.735917 38 H 9.144969 10.308366 10.790090 10.214393 9.078566 39 H 11.213710 12.277997 12.597483 11.929326 10.873996 40 H 9.979387 10.734240 10.580932 9.681817 8.877750 41 H 7.550121 8.380840 8.320062 7.440900 6.528812 42 H 4.048297 4.997475 5.085952 4.177299 2.939197 43 H 4.386134 5.612638 6.098188 5.462806 4.173885 21 22 23 24 25 21 C 0.000000 22 C 1.382469 0.000000 23 C 3.794096 2.426610 0.000000 24 C 3.525968 2.223106 1.403504 0.000000 25 C 4.801794 3.603151 2.551343 1.469386 0.000000 26 C 6.014632 4.725111 3.019543 2.506025 1.401984 27 C 7.214222 5.983801 4.403574 3.775536 2.421856 28 C 7.410126 6.328305 5.212327 4.261681 2.792514 29 C 6.471679 5.549148 4.965535 3.755642 2.422316 30 C 5.105968 4.164710 3.789712 2.476698 1.402820 31 C 8.789932 7.742452 6.616666 5.691495 4.222349 32 H 6.507029 7.734168 9.811115 9.940588 11.275093 33 H 4.628255 5.270483 6.638603 7.235757 8.684928 34 H 3.898537 4.648500 6.324010 6.660746 8.035938 35 H 6.073127 7.186113 9.325972 9.075883 10.137619 36 H 1.084667 2.091037 4.461156 3.865939 4.921011 37 H 4.843035 3.491099 1.082221 2.236752 2.935234 38 H 6.192392 4.836602 2.717435 2.744162 2.167523 39 H 8.148770 6.873473 5.061539 4.653891 3.407030 40 H 6.958342 6.194880 5.911642 4.625833 3.408025 41 H 4.480467 3.777757 4.062064 2.666863 2.150401 42 H 2.686701 3.853911 6.034660 5.848114 7.040482 43 H 2.813513 3.500261 5.190724 5.389482 6.709644 26 27 28 29 30 26 C 0.000000 27 C 1.386735 0.000000 28 C 2.410441 1.401845 0.000000 29 C 2.795042 2.432359 1.402552 0.000000 30 C 2.420686 2.794115 2.409754 1.385767 0.000000 31 C 3.716539 2.449902 1.429836 2.451673 3.716618 32 H 12.412674 13.657984 13.868911 12.867466 11.542418 33 H 9.530317 10.886894 11.451261 10.766715 9.394397 34 H 9.067839 10.350586 10.707131 9.857322 8.504079 35 H 11.422802 12.464485 12.356990 11.185375 10.019372 36 H 6.240774 7.313972 7.306438 6.222608 4.924707 37 H 2.885255 4.215648 5.256754 5.294297 4.305480 38 H 1.085002 2.131909 3.387273 3.879901 3.411037 39 H 2.150243 1.084881 2.158876 3.413951 3.878965 40 H 3.880056 3.413838 2.159402 1.085043 2.150151 41 H 3.399603 3.878674 3.397385 2.147875 1.084638 42 H 8.204399 9.360643 9.504340 8.525501 7.242888 43 H 7.670133 8.932871 9.335076 8.570573 7.247997 31 32 33 34 35 31 C 0.000000 32 H 15.224706 0.000000 33 H 12.872182 4.164646 0.000000 34 H 12.096233 4.934148 3.519659 0.000000 35 H 13.576049 5.498138 6.990604 4.270569 0.000000 36 H 8.623519 6.669577 5.410082 4.529068 5.888033 37 H 6.588020 10.670219 7.263742 7.080221 10.262836 38 H 4.579742 12.415956 9.248718 8.997664 11.712551 39 H 2.671121 14.545506 11.602569 11.180041 13.454423 40 H 2.673374 13.208807 11.403485 10.360330 11.288716 41 H 4.596487 10.793195 8.969525 7.924847 9.116533 42 H 10.828352 4.592356 3.832033 4.507243 6.119917 43 H 10.712421 5.156424 2.777905 4.417046 7.175919 36 37 38 39 40 36 H 0.000000 37 H 5.540912 0.000000 38 H 6.589052 2.226168 0.000000 39 H 8.312814 4.664271 2.457060 0.000000 40 H 6.553989 6.318503 4.964874 4.307564 0.000000 41 H 4.125003 4.787178 4.304427 4.963541 2.483376 42 H 2.689474 7.008068 8.343672 10.273501 8.895328 43 H 3.389916 6.014517 7.584376 9.729889 9.136558 41 42 43 41 H 0.000000 42 H 6.547433 0.000000 43 H 6.780518 1.784505 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398608 0.0578246 0.0549834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3577155847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3129219710 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.002594 -0.001422 0.000745 Rot= 1.000000 0.000023 -0.000010 -0.000098 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2295 1624. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2826 1361. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810528 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 -0.000006765 0.000005870 0.000007113 2 9 0.000003421 -0.000000915 0.000000709 3 9 -0.000007252 -0.000011303 -0.000010222 4 8 -0.000002892 -0.000009456 0.000018645 5 1 0.000002027 0.000001033 -0.000010260 6 7 0.000007931 0.000002180 -0.000013331 7 7 0.000024988 -0.000004941 -0.000002035 8 7 -0.000007840 -0.000006455 -0.000007025 9 7 0.000000182 0.000001954 -0.000007411 10 7 0.000000040 -0.000001676 -0.000000831 11 6 -0.000021584 0.000008484 -0.000004321 12 6 0.000004983 0.000004542 0.000015640 13 6 -0.000018547 -0.000001346 0.000006040 14 6 -0.000000407 0.000024122 -0.000004768 15 6 0.000000378 -0.000024963 0.000015984 16 6 0.000006769 0.000012448 0.000006440 17 6 -0.000006625 0.000002717 -0.000009000 18 6 0.000005450 -0.000007215 0.000002808 19 6 -0.000005468 0.000006114 0.000001119 20 6 0.000011321 0.000018140 0.000007008 21 6 0.000001382 -0.000016055 -0.000011189 22 6 0.000000780 0.000000565 -0.000000862 23 6 0.000008302 0.000000655 -0.000014984 24 6 -0.000007946 -0.000003511 0.000018081 25 6 0.000000328 0.000004924 -0.000002896 26 6 0.000001202 -0.000002603 -0.000006199 27 6 -0.000001846 0.000006442 0.000005434 28 6 0.000001947 -0.000007511 -0.000006854 29 6 -0.000001787 0.000002625 0.000006161 30 6 0.000004515 -0.000007947 -0.000004048 31 6 0.000000879 0.000002193 0.000005695 32 1 -0.000000175 -0.000000310 -0.000002468 33 1 0.000000266 0.000001507 0.000002012 34 1 -0.000005919 -0.000002268 -0.000003840 35 1 -0.000005083 0.000000653 0.000001544 36 1 0.000003521 0.000002988 0.000002064 37 1 0.000001859 -0.000002275 0.000000597 38 1 -0.000000530 -0.000001133 0.000000074 39 1 0.000000528 -0.000001183 -0.000000263 40 1 0.000000548 -0.000001235 0.000000005 41 1 -0.000000346 0.000000871 0.000000419 42 1 0.000003919 0.000001322 -0.000000733 43 1 0.000003542 0.000001953 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024988 RMS 0.000007650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016314 RMS 0.000003842 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= -2.66D-08 DEPred=-2.07D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.26D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00469 0.00542 0.01089 0.01123 Eigenvalues --- 0.01289 0.01520 0.01584 0.01711 0.01793 Eigenvalues --- 0.01822 0.01858 0.02015 0.02038 0.02062 Eigenvalues --- 0.02078 0.02123 0.02128 0.02156 0.02165 Eigenvalues --- 0.02166 0.02180 0.02195 0.02200 0.02223 Eigenvalues --- 0.02279 0.02327 0.02384 0.02464 0.02505 Eigenvalues --- 0.02530 0.02570 0.03131 0.03893 0.05521 Eigenvalues --- 0.05532 0.06229 0.06555 0.07390 0.07493 Eigenvalues --- 0.08092 0.08406 0.09523 0.12420 0.12902 Eigenvalues --- 0.15640 0.15805 0.15946 0.15989 0.16000 Eigenvalues --- 0.16003 0.16006 0.16019 0.16096 0.16160 Eigenvalues --- 0.16382 0.16481 0.20247 0.22048 0.22589 Eigenvalues --- 0.22834 0.22987 0.23453 0.23663 0.23783 Eigenvalues --- 0.23994 0.24211 0.24849 0.24992 0.25015 Eigenvalues --- 0.25132 0.25171 0.25599 0.25899 0.26605 Eigenvalues --- 0.27609 0.29119 0.32631 0.33311 0.34328 Eigenvalues --- 0.34490 0.34904 0.34930 0.35255 0.35299 Eigenvalues --- 0.35310 0.35384 0.35436 0.35597 0.35740 Eigenvalues --- 0.35891 0.35926 0.36388 0.37071 0.40344 Eigenvalues --- 0.40914 0.41159 0.41599 0.42016 0.42342 Eigenvalues --- 0.43349 0.44217 0.44529 0.45387 0.45804 Eigenvalues --- 0.46390 0.46531 0.46802 0.47816 0.48852 Eigenvalues --- 0.49576 0.50566 0.51473 0.52228 0.53816 Eigenvalues --- 0.54109 0.54500 0.56165 0.56532 0.58450 Eigenvalues --- 0.60645 0.69314 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.64666064D-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: 2.23191 -1.23191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00224718 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000353 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 3.35990 -0.00001 0.00007 -0.00002 0.00006 3.35996 R2 3.18804 -0.00001 -0.00001 -0.00002 -0.00002 3.18802 R3 2.54928 -0.00000 -0.00001 0.00000 -0.00001 2.54928 R4 2.59454 -0.00002 0.00007 -0.00001 0.00006 2.59461 R5 1.82736 -0.00000 -0.00002 -0.00001 -0.00002 1.82734 R6 2.66678 0.00001 0.00005 0.00002 0.00007 2.66685 R7 2.56899 0.00000 0.00000 0.00000 0.00001 2.56900 R8 2.49476 0.00002 -0.00002 0.00001 -0.00000 2.49476 R9 2.55396 0.00001 -0.00001 0.00000 -0.00000 2.55396 R10 2.49484 -0.00000 0.00000 -0.00000 0.00000 2.49484 R11 2.54458 -0.00001 0.00000 -0.00001 -0.00000 2.54458 R12 2.71864 0.00001 -0.00001 0.00002 0.00001 2.71865 R13 2.53565 0.00000 -0.00004 0.00001 -0.00004 2.53562 R14 2.52997 0.00001 0.00002 0.00000 0.00002 2.52999 R15 2.19752 -0.00000 0.00001 0.00000 0.00001 2.19753 R16 2.04365 0.00000 -0.00000 0.00000 -0.00000 2.04364 R17 2.04018 0.00000 -0.00000 -0.00000 -0.00001 2.04017 R18 2.92766 0.00000 -0.00005 0.00002 -0.00003 2.92763 R19 2.05545 0.00000 -0.00001 -0.00000 -0.00001 2.05544 R20 2.06462 0.00000 -0.00000 -0.00000 -0.00001 2.06461 R21 2.95233 -0.00001 -0.00001 -0.00002 -0.00004 2.95230 R22 2.78837 -0.00001 0.00004 -0.00002 0.00002 2.78840 R23 2.64024 -0.00000 -0.00000 -0.00000 -0.00000 2.64024 R24 2.63676 0.00001 -0.00001 0.00002 0.00001 2.63677 R25 2.62425 0.00000 -0.00001 0.00000 -0.00001 2.62425 R26 2.04760 0.00000 -0.00001 0.00000 -0.00000 2.04759 R27 2.64289 -0.00000 0.00003 -0.00001 0.00002 2.64292 R28 2.61273 0.00000 0.00000 0.00001 0.00001 2.61273 R29 2.06031 0.00000 -0.00001 0.00000 -0.00000 2.06030 R30 2.58602 0.00000 -0.00004 0.00000 -0.00003 2.58599 R31 2.61249 -0.00000 0.00002 -0.00001 0.00000 2.61249 R32 2.04972 0.00000 -0.00001 0.00000 -0.00000 2.04972 R33 2.65224 0.00000 -0.00001 0.00001 0.00000 2.65224 R34 2.04510 0.00000 -0.00002 0.00000 -0.00001 2.04509 R35 2.77674 -0.00000 0.00003 -0.00000 0.00003 2.77676 R36 2.64936 -0.00000 0.00001 0.00000 0.00001 2.64938 R37 2.65095 -0.00000 0.00002 -0.00000 0.00002 2.65096 R38 2.62055 0.00000 -0.00001 0.00000 -0.00000 2.62055 R39 2.05036 0.00000 -0.00001 -0.00000 -0.00001 2.05034 R40 2.64910 -0.00000 0.00001 -0.00000 0.00000 2.64910 R41 2.05013 0.00000 -0.00001 -0.00000 -0.00001 2.05012 R42 2.65044 -0.00000 0.00000 -0.00000 0.00000 2.65044 R43 2.70200 0.00000 -0.00002 0.00000 -0.00002 2.70198 R44 2.61872 0.00000 -0.00001 0.00000 -0.00001 2.61871 R45 2.05043 -0.00000 -0.00000 -0.00000 -0.00001 2.05043 R46 2.04967 0.00000 -0.00001 0.00000 -0.00001 2.04966 A1 1.55098 0.00000 -0.00002 -0.00000 -0.00002 1.55096 A2 1.90139 0.00000 0.00001 0.00000 0.00001 1.90141 A3 1.78711 -0.00000 -0.00000 -0.00000 -0.00000 1.78711 A4 1.78456 0.00001 -0.00000 0.00001 0.00000 1.78456 A5 1.91678 -0.00000 -0.00000 -0.00000 -0.00000 1.91678 A6 2.10945 0.00000 -0.00001 0.00001 0.00000 2.10945 A7 2.24879 -0.00000 0.00003 0.00000 0.00004 2.24883 A8 1.95581 0.00000 0.00005 -0.00000 0.00004 1.95585 A9 2.01123 -0.00000 -0.00000 -0.00000 -0.00000 2.01123 A10 2.15085 -0.00000 0.00001 -0.00001 0.00001 2.15086 A11 2.12107 0.00000 -0.00001 0.00001 -0.00000 2.12107 A12 1.92498 0.00000 0.00000 0.00000 0.00001 1.92499 A13 2.21949 0.00000 0.00001 0.00001 0.00002 2.21951 A14 2.13871 -0.00000 -0.00002 -0.00001 -0.00003 2.13869 A15 1.93044 0.00001 -0.00002 0.00004 0.00001 1.93045 A16 1.88065 -0.00000 -0.00001 -0.00002 -0.00003 1.88062 A17 1.91733 -0.00000 0.00004 -0.00001 0.00002 1.91735 A18 1.92861 0.00000 0.00002 0.00001 0.00003 1.92864 A19 1.88947 0.00000 -0.00003 0.00001 -0.00003 1.88945 A20 1.91755 -0.00000 0.00001 -0.00002 -0.00001 1.91754 A21 1.82834 -0.00000 -0.00006 0.00000 -0.00006 1.82828 A22 1.95418 0.00000 -0.00003 0.00003 0.00000 1.95418 A23 1.96008 -0.00000 0.00006 -0.00007 -0.00001 1.96007 A24 1.90571 0.00000 0.00003 0.00004 0.00007 1.90579 A25 1.94457 0.00000 0.00006 0.00000 0.00007 1.94464 A26 1.87155 -0.00001 -0.00006 -0.00000 -0.00006 1.87149 A27 2.08504 0.00001 0.00000 0.00002 0.00002 2.08506 A28 2.12490 -0.00001 0.00001 0.00001 0.00001 2.12491 A29 2.06842 -0.00001 -0.00001 -0.00002 -0.00003 2.06839 A30 2.07461 0.00000 0.00001 0.00001 0.00003 2.07464 A31 2.13297 0.00000 -0.00005 0.00002 -0.00003 2.13294 A32 2.07376 -0.00001 0.00004 -0.00003 0.00001 2.07377 A33 2.06664 -0.00000 0.00001 -0.00001 0.00001 2.06665 A34 2.09093 0.00000 0.00000 0.00001 0.00001 2.09094 A35 2.12463 -0.00000 -0.00002 -0.00001 -0.00002 2.12461 A36 2.07083 0.00000 -0.00000 0.00001 0.00000 2.07084 A37 2.06574 -0.00000 -0.00002 -0.00001 -0.00003 2.06571 A38 2.14555 -0.00000 0.00003 -0.00000 0.00002 2.14557 A39 2.09085 -0.00000 0.00000 -0.00001 -0.00001 2.09084 A40 2.05354 -0.00001 -0.00001 -0.00001 -0.00002 2.05352 A41 2.09551 0.00000 -0.00000 -0.00001 -0.00001 2.09550 A42 2.13291 0.00000 0.00002 0.00001 0.00003 2.13295 A43 2.22206 0.00000 -0.00001 -0.00002 -0.00003 2.22203 A44 2.04763 -0.00000 -0.00003 0.00002 -0.00001 2.04762 A45 2.01349 -0.00000 0.00003 0.00001 0.00004 2.01353 A46 1.96781 -0.00000 -0.00002 0.00001 -0.00002 1.96779 A47 2.19509 -0.00000 -0.00002 -0.00001 -0.00003 2.19506 A48 2.11885 0.00000 0.00004 0.00002 0.00006 2.11891 A49 1.95047 0.00000 0.00004 0.00001 0.00005 1.95052 A50 2.10200 -0.00000 -0.00008 -0.00001 -0.00008 2.10192 A51 2.23059 -0.00000 0.00005 -0.00001 0.00004 2.23063 A52 1.99963 -0.00001 -0.00004 -0.00001 -0.00005 1.99958 A53 2.09745 -0.00000 -0.00002 0.00000 -0.00002 2.09744 A54 2.18601 0.00001 0.00006 0.00001 0.00007 2.18608 A55 2.12136 -0.00000 0.00008 -0.00000 0.00007 2.12143 A56 2.07927 0.00000 -0.00003 0.00000 -0.00003 2.07924 A57 2.08255 0.00000 -0.00005 0.00000 -0.00004 2.08251 A58 2.10411 -0.00000 0.00002 -0.00000 0.00002 2.10413 A59 2.10743 0.00000 0.00007 0.00000 0.00007 2.10750 A60 2.07158 -0.00000 -0.00009 -0.00000 -0.00009 2.07150 A61 2.08789 0.00000 0.00001 -0.00000 0.00001 2.08790 A62 2.10174 -0.00000 -0.00001 -0.00000 -0.00001 2.10173 A63 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A64 2.09966 0.00000 -0.00002 0.00000 -0.00002 2.09964 A65 2.09095 0.00000 0.00001 -0.00000 0.00001 2.09095 A66 2.09258 -0.00000 0.00002 -0.00000 0.00001 2.09260 A67 2.08722 -0.00000 0.00001 -0.00000 0.00000 2.08723 A68 2.09315 0.00000 0.00000 0.00000 0.00001 2.09316 A69 2.10281 0.00000 -0.00001 -0.00000 -0.00001 2.10280 A70 2.10493 0.00000 0.00003 0.00000 0.00003 2.10496 A71 2.07865 0.00000 -0.00002 0.00000 -0.00002 2.07864 A72 2.09960 -0.00000 -0.00001 -0.00000 -0.00001 2.09958 A73 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A74 3.14145 -0.00000 0.00003 0.00001 0.00004 3.14149 D1 -0.00760 -0.00000 0.00007 -0.00023 -0.00016 -0.00776 D2 3.07676 0.00000 0.00005 -0.00009 -0.00004 3.07672 D3 0.00058 0.00000 -0.00005 0.00024 0.00019 0.00077 D4 3.12678 0.00000 0.00030 0.00008 0.00038 3.12716 D5 -2.88229 0.00001 -0.00038 0.00022 -0.00016 -2.88245 D6 -0.81910 0.00001 -0.00039 0.00029 -0.00011 -0.81921 D7 1.28772 0.00000 -0.00045 0.00025 -0.00020 1.28752 D8 0.00351 0.00001 0.00002 -0.00003 -0.00001 0.00349 D9 3.13624 -0.00000 0.00006 -0.00010 -0.00004 3.13620 D10 -0.01113 -0.00000 -0.00010 0.00024 0.00014 -0.01100 D11 3.13003 -0.00000 -0.00001 -0.00003 -0.00004 3.12999 D12 -0.01207 0.00001 -0.00013 0.00033 0.00019 -0.01188 D13 -3.02825 0.00001 -0.00032 0.00022 -0.00010 -3.02835 D14 0.00529 -0.00001 0.00007 -0.00018 -0.00011 0.00518 D15 -3.12760 -0.00000 0.00003 -0.00012 -0.00009 -3.12769 D16 0.01539 -0.00001 0.00016 -0.00038 -0.00022 0.01517 D17 -3.12580 -0.00000 0.00007 -0.00012 -0.00005 -3.12585 D18 3.01868 -0.00000 0.00036 -0.00026 0.00010 3.01878 D19 -0.12251 -0.00000 0.00027 -0.00000 0.00027 -0.12224 D20 1.75201 0.00000 0.00007 0.00009 0.00015 1.75216 D21 -0.35776 -0.00000 0.00006 0.00007 0.00013 -0.35764 D22 -2.44640 0.00000 0.00004 0.00011 0.00014 -2.44625 D23 -1.23791 -0.00000 -0.00015 -0.00004 -0.00020 -1.23811 D24 2.93550 -0.00000 -0.00016 -0.00006 -0.00022 2.93528 D25 0.84687 0.00000 -0.00018 -0.00002 -0.00021 0.84666 D26 0.01274 0.00000 -0.00007 0.00016 0.00009 0.01283 D27 -3.07445 -0.00000 -0.00005 0.00002 -0.00003 -3.07447 D28 -0.01253 0.00000 0.00004 0.00002 0.00006 -0.01247 D29 -3.14051 -0.00000 -0.00018 -0.00004 -0.00022 -3.14073 D30 1.20761 0.00000 -0.00006 0.00010 0.00004 1.20764 D31 -0.88822 -0.00000 -0.00001 0.00004 0.00003 -0.88819 D32 -2.95220 0.00000 0.00001 0.00001 0.00002 -2.95218 D33 -2.99455 0.00000 -0.00007 0.00010 0.00003 -2.99452 D34 1.19281 -0.00000 -0.00002 0.00005 0.00002 1.19283 D35 -0.87117 0.00000 -0.00000 0.00002 0.00001 -0.87116 D36 -0.89389 0.00000 -0.00007 0.00009 0.00002 -0.89387 D37 -2.98971 -0.00000 -0.00002 0.00003 0.00001 -2.98970 D38 1.22949 0.00000 -0.00000 0.00000 0.00000 1.22949 D39 -0.08471 -0.00000 0.00017 -0.00006 0.00011 -0.08460 D40 -3.11929 -0.00000 0.00019 -0.00011 0.00008 -3.11921 D41 1.93188 0.00000 0.00010 -0.00001 0.00008 1.93196 D42 -1.10271 0.00000 0.00012 -0.00007 0.00006 -1.10265 D43 -2.24215 0.00000 0.00015 0.00002 0.00017 -2.24198 D44 1.00645 0.00000 0.00018 -0.00004 0.00014 1.00659 D45 0.13885 -0.00000 0.00026 -0.00030 -0.00003 0.13882 D46 -3.00713 -0.00000 0.00024 -0.00024 -0.00000 -3.00713 D47 -1.90613 -0.00000 0.00026 -0.00025 0.00001 -1.90612 D48 1.23107 -0.00000 0.00023 -0.00020 0.00004 1.23111 D49 2.29266 -0.00001 0.00022 -0.00031 -0.00008 2.29258 D50 -0.85332 -0.00000 0.00020 -0.00025 -0.00005 -0.85337 D51 -3.06438 -0.00000 0.00006 -0.00006 0.00000 -3.06438 D52 0.01121 -0.00000 0.00010 -0.00004 0.00006 0.01128 D53 -0.02633 -0.00000 0.00004 -0.00001 0.00003 -0.02630 D54 3.04926 0.00000 0.00007 0.00002 0.00009 3.04935 D55 0.02115 0.00000 -0.00016 0.00013 -0.00003 0.02112 D56 3.10972 0.00000 -0.00012 0.00010 -0.00002 3.10970 D57 -3.01442 0.00000 -0.00013 0.00007 -0.00006 -3.01448 D58 0.07415 0.00000 -0.00009 0.00004 -0.00005 0.07410 D59 3.13713 -0.00000 0.00005 -0.00000 0.00004 3.13717 D60 -0.05212 -0.00000 0.00001 -0.00003 -0.00001 -0.05214 D61 0.05927 -0.00000 0.00002 -0.00003 -0.00001 0.05926 D62 -3.12998 -0.00000 -0.00002 -0.00005 -0.00007 -3.13005 D63 -3.10531 0.00000 -0.00004 0.00000 -0.00004 -3.10535 D64 0.08432 0.00000 -0.00007 0.00005 -0.00002 0.08430 D65 0.08459 0.00000 -0.00001 0.00003 0.00002 0.08461 D66 -3.00897 0.00000 -0.00003 0.00007 0.00004 -3.00893 D67 -0.03704 -0.00000 -0.00005 0.00001 -0.00004 -0.03708 D68 3.05419 -0.00000 -0.00002 -0.00004 -0.00006 3.05413 D69 3.04539 -0.00000 0.00014 -0.00007 0.00007 3.04546 D70 -0.04194 -0.00000 0.00010 -0.00004 0.00005 -0.04188 D71 0.06662 -0.00000 0.00006 -0.00014 -0.00008 0.06654 D72 -3.13682 0.00000 0.00003 0.00002 0.00005 -3.13677 D73 -3.07066 -0.00000 0.00008 -0.00019 -0.00011 -3.07077 D74 0.00909 0.00000 0.00006 -0.00004 0.00002 0.00911 D75 0.00663 -0.00000 0.00002 -0.00020 -0.00019 0.00645 D76 3.13381 -0.00000 0.00024 -0.00013 0.00011 3.13392 D77 -3.11816 -0.00000 -0.00036 -0.00004 -0.00040 -3.11856 D78 0.00901 -0.00000 -0.00014 0.00003 -0.00010 0.00891 D79 -2.99022 -0.00000 -0.00367 -0.00004 -0.00370 -2.99392 D80 0.14884 -0.00000 -0.00364 -0.00004 -0.00368 0.14516 D81 0.16654 -0.00000 -0.00390 -0.00011 -0.00401 0.16253 D82 -2.97759 -0.00000 -0.00388 -0.00012 -0.00399 -2.98158 D83 -3.13947 -0.00000 -0.00008 -0.00001 -0.00009 -3.13956 D84 0.01442 -0.00000 -0.00036 -0.00001 -0.00037 0.01405 D85 0.00466 -0.00000 -0.00011 -0.00000 -0.00011 0.00455 D86 -3.12463 -0.00000 -0.00038 -0.00001 -0.00039 -3.12502 D87 3.13968 0.00000 0.00009 0.00001 0.00010 3.13978 D88 0.00013 0.00000 0.00003 0.00001 0.00004 0.00017 D89 -0.00439 0.00000 0.00012 0.00000 0.00012 -0.00427 D90 3.13925 0.00000 0.00005 0.00000 0.00006 3.13931 D91 -0.00174 -0.00000 0.00001 -0.00000 0.00001 -0.00173 D92 -3.13916 -0.00000 -0.00006 -0.00000 -0.00007 -3.13923 D93 3.12779 0.00000 0.00028 0.00001 0.00029 3.12808 D94 -0.00962 0.00000 0.00021 0.00000 0.00021 -0.00941 D95 -0.00149 0.00000 0.00007 0.00000 0.00007 -0.00142 D96 -3.14119 0.00000 0.00005 0.00000 0.00005 -3.14114 D97 3.13595 0.00000 0.00015 0.00000 0.00015 3.13610 D98 -0.00375 0.00000 0.00012 0.00001 0.00013 -0.00362 D99 0.00175 -0.00000 -0.00006 0.00000 -0.00006 0.00169 D100 -3.14148 -0.00000 -0.00001 0.00000 -0.00001 -3.14149 D101 3.14145 -0.00000 -0.00004 -0.00000 -0.00004 3.14141 D102 -0.00178 -0.00000 0.00002 -0.00000 0.00002 -0.00177 D103 0.00121 -0.00000 -0.00004 -0.00000 -0.00004 0.00117 D104 3.14073 -0.00000 0.00003 -0.00000 0.00003 3.14076 D105 -3.13873 -0.00000 -0.00009 -0.00000 -0.00009 -3.13882 D106 0.00079 -0.00000 -0.00002 -0.00000 -0.00003 0.00076 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.013855 0.000006 NO RMS Displacement 0.002247 0.000004 NO Predicted change in Energy=-2.323368D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181027 5.332616 7.762089 2 9 0 -0.078178 7.404802 1.258272 3 9 0 2.968789 10.138060 4.856287 4 8 0 2.677185 5.906711 5.075816 5 1 0 1.727773 5.732818 5.017172 6 7 0 4.847738 6.194988 1.562691 7 7 0 4.820744 8.209239 2.593941 8 7 0 4.676487 7.210897 3.493414 9 7 0 1.862101 7.713897 8.779140 10 7 0 -0.054733 9.155761 15.989631 11 6 0 4.922885 7.548146 1.455746 12 6 0 4.683735 6.022048 2.861167 13 6 0 4.390473 7.497034 4.874005 14 6 0 2.882787 7.299659 5.170756 15 6 0 2.043918 8.087548 4.114219 16 6 0 1.299724 7.383742 3.164024 17 6 0 0.633375 8.093938 2.174042 18 6 0 0.638659 9.492127 2.141718 19 6 0 1.410555 10.173623 3.064386 20 6 0 2.113027 9.477252 4.010029 21 6 0 2.521181 7.829825 6.499452 22 6 0 2.177058 7.105370 7.625493 23 6 0 1.765899 5.490654 9.389590 24 6 0 1.640366 6.836876 9.766099 25 6 0 1.280512 7.311894 11.109230 26 6 0 1.212948 6.437365 12.202945 27 6 0 0.868799 6.907502 13.461343 28 6 0 0.588495 8.269425 13.639568 29 6 0 0.656676 9.153990 12.553267 30 6 0 1.001279 8.673344 11.300045 31 6 0 0.233811 8.758304 14.935563 32 1 0 5.064551 8.061357 0.514429 33 1 0 4.567606 5.085132 3.384870 34 1 0 1.273486 6.300844 3.137487 35 1 0 -0.002717 9.995795 1.418094 36 1 0 2.524834 8.907387 6.623329 37 1 0 1.615496 4.613001 10.004644 38 1 0 1.439205 5.382816 12.084843 39 1 0 0.819326 6.229189 14.306568 40 1 0 0.438603 10.206981 12.698061 41 1 0 1.056712 9.347073 10.451841 42 1 0 4.685301 8.525986 5.067403 43 1 0 4.957499 6.820987 5.518288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.190104 0.000000 3 F 5.670674 5.449809 0.000000 4 O 2.791384 4.940642 4.247062 0.000000 5 H 2.810724 4.492918 4.579537 0.966985 0.000000 6 N 6.803497 5.081434 5.470470 4.139619 4.677736 7 N 6.477099 5.141067 3.502613 4.007016 4.644478 8 N 5.289315 5.257404 3.652662 2.863932 3.633382 9 N 2.608947 7.773267 4.742373 4.200583 4.253837 10 N 9.343849 14.835071 11.578340 11.710298 11.631369 11 C 7.224702 5.007012 4.699981 4.565345 5.117412 12 C 5.545981 5.211247 4.884987 2.990688 3.670112 13 C 4.231712 5.748989 2.999420 2.346318 3.197331 14 C 3.328172 4.907739 2.857062 1.411237 1.952597 15 C 4.573336 3.622963 2.368681 2.466120 2.541658 16 C 5.111361 2.351796 3.638104 2.781002 2.518518 17 C 6.422335 1.349018 4.102076 4.169102 3.854346 18 C 7.160237 2.377237 3.635330 5.061593 4.856625 19 C 6.789506 3.625568 2.374924 4.884336 4.861558 20 C 5.591116 4.082719 1.373006 3.768679 3.896607 21 C 2.818866 5.865771 2.868500 2.397800 2.687766 22 C 1.778013 6.761453 4.182409 2.861428 2.981459 23 C 1.687029 8.554701 6.602739 4.428566 4.379285 24 C 2.563429 8.698221 6.063726 4.892746 4.876361 25 C 3.991469 9.944649 7.066597 6.350380 6.309255 26 C 4.677483 11.062947 8.411391 7.295311 7.238562 27 C 6.056708 12.249858 9.428333 8.636488 8.568650 28 C 6.760604 12.429341 9.289974 9.125947 9.059694 29 C 6.315214 11.453234 8.096775 8.398783 8.345322 30 C 5.006935 10.178979 6.894817 7.014553 6.974882 31 C 8.184480 13.747639 10.534497 10.550653 10.476639 32 H 8.263735 5.237559 5.249443 5.581063 6.068844 33 H 4.991699 5.611291 5.500305 2.666079 3.338945 34 H 4.811241 2.564598 4.533492 2.425455 2.015501 35 H 8.170694 2.597014 4.546566 6.105851 5.841312 36 H 3.767488 6.149574 2.198656 3.379655 3.645948 37 H 2.422133 9.336043 7.672239 5.205211 5.112874 38 H 4.386231 11.117802 8.786580 7.136773 7.082214 39 H 6.744500 13.131854 10.450228 9.421381 9.346900 40 H 7.152573 11.789319 8.240146 9.033394 8.981991 41 H 4.961322 9.464782 5.965897 6.585110 6.561158 42 H 4.871378 6.201392 2.364268 3.300485 4.068326 43 H 3.867647 6.621678 3.923797 2.496300 3.444758 6 7 8 9 10 6 N 0.000000 7 N 2.263054 0.000000 8 N 2.188399 1.351498 0.000000 9 N 7.956020 6.874272 6.009383 0.000000 10 N 15.522146 14.286731 13.502681 7.598974 0.000000 11 C 1.359456 1.320214 2.080033 7.939016 15.446518 12 C 1.320169 2.207710 1.346532 6.770995 14.304888 13 C 3.587369 2.427151 1.438649 4.657228 12.085875 14 C 4.254346 3.350073 2.457380 3.772775 11.363195 15 C 4.237156 3.168093 2.843297 4.683392 12.106644 16 C 4.070112 3.661150 3.397191 5.652858 13.018096 17 C 4.662684 4.209949 4.343646 6.729154 13.873408 18 C 5.377987 4.397743 4.830647 6.979562 13.869342 19 C 5.467984 3.963522 4.430364 6.237993 13.047800 20 C 4.923552 3.308307 3.460431 5.090855 12.178399 21 C 5.697119 4.548072 3.750291 2.375880 9.922547 22 C 6.687219 5.790002 4.830359 1.341791 8.896280 23 C 8.441218 7.931180 6.796738 2.307534 7.765839 24 C 8.831487 7.964800 6.978861 1.338813 6.854410 25 C 10.252268 9.265453 8.339275 2.434989 5.385261 26 C 11.246575 10.415790 9.404807 3.711250 4.830702 27 C 12.566525 11.636701 10.674744 4.853859 3.507110 28 C 12.972872 11.828839 10.989842 5.055141 2.592707 29 C 12.129034 10.836060 10.100269 4.215561 3.509231 30 C 10.758883 9.518400 8.751537 2.831345 4.831160 31 C 14.376808 13.177900 12.371524 6.453189 1.162880 32 H 2.151556 2.098972 3.122215 8.870280 16.336667 33 H 2.151880 3.232598 2.131317 6.582425 14.029114 34 H 3.907233 4.064536 3.540523 5.845634 13.232246 35 H 6.163924 5.276379 5.827312 7.929036 14.595824 36 H 6.193791 4.689838 4.159815 2.551697 9.718203 37 H 9.176963 8.838838 7.649500 3.343386 7.697168 38 H 11.090239 10.464258 9.361332 4.066996 5.631548 39 H 13.365466 12.534654 11.522402 5.817576 3.487335 40 H 12.630638 11.193184 10.567011 4.857958 3.490398 41 H 10.164866 8.786876 8.129313 2.472619 5.651463 42 H 4.212238 2.497336 2.051093 4.733596 11.923070 43 H 4.006328 3.240023 2.081132 4.583878 11.841566 11 12 13 14 15 11 C 0.000000 12 C 2.088390 0.000000 13 C 3.459851 2.512589 0.000000 14 C 4.245591 3.195294 1.549237 0.000000 15 C 3.955614 3.578416 2.536199 1.562287 0.000000 16 C 4.009057 3.660255 3.534063 2.557369 1.397154 17 C 4.383347 4.601118 4.664963 3.830278 2.398741 18 C 4.754388 5.377889 5.051920 4.360974 2.799706 19 C 4.670901 5.290612 4.395311 3.855377 2.419712 20 C 4.259239 4.457226 3.139185 2.584904 1.395317 21 C 5.593433 4.602370 2.499416 1.475557 2.446127 22 C 6.767673 5.491432 3.552928 2.561550 3.648486 23 C 8.783263 7.170527 5.595038 4.724246 5.886484 24 C 8.963415 7.589739 5.650795 4.782777 5.802653 25 C 10.320487 9.015330 6.970234 6.150847 7.079167 26 C 11.423649 9.974351 8.058097 7.278983 8.297054 27 C 12.687805 11.300509 9.300114 8.540713 9.494322 28 C 12.951938 11.747154 9.585756 8.827514 9.637615 29 C 11.997260 10.952765 8.698150 7.930674 8.618542 30 C 10.656232 9.581467 7.359642 6.557078 7.284665 31 C 14.323315 13.155985 10.959178 10.222337 10.992174 32 H 1.081449 3.132248 4.447330 5.198236 4.699298 33 H 3.148678 1.079612 2.840100 3.306377 3.989417 34 H 4.207390 3.432766 3.763240 2.778788 2.177127 35 H 5.500360 6.311573 6.122683 5.447730 3.885770 36 H 5.856799 5.209597 2.920589 2.196108 2.683104 37 H 9.624841 7.901188 6.507042 5.673679 6.852236 38 H 11.393085 9.798561 8.073171 7.318662 8.438727 39 H 13.554426 12.081960 10.165321 9.426921 10.432502 40 H 12.392249 11.502143 9.174799 8.431304 8.986177 41 H 9.955559 9.045962 6.756394 5.951161 6.536546 42 H 3.749225 3.337242 1.087690 2.182571 2.842128 43 H 4.127251 2.788107 1.092546 2.157391 3.473405 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434626 1.398572 0.000000 19 C 2.793859 2.392031 1.382599 0.000000 20 C 2.399995 2.733821 2.380036 1.368444 0.000000 21 C 3.579948 4.726810 5.029611 4.304249 3.012944 22 C 4.555427 5.751395 6.175360 5.550261 4.324524 23 C 6.523709 7.753956 8.355483 7.878113 6.704710 24 C 6.633438 7.761029 8.135414 7.489970 6.350381 25 C 7.945555 8.992662 9.251036 8.539668 7.468635 26 C 9.088744 10.181308 10.530417 9.874813 8.784926 27 C 10.317330 11.351926 11.613233 10.911360 9.873148 28 C 10.536950 11.466957 11.562789 10.776652 9.824005 29 C 9.576282 10.433243 10.417054 9.573236 8.672506 30 C 8.242996 9.151775 9.202003 8.381194 7.417990 31 C 11.899358 12.785047 12.821266 12.013022 11.109258 32 H 4.653326 4.731881 4.927848 4.931089 4.789100 33 H 4.001429 5.098744 6.033543 5.996867 5.070158 34 H 1.083540 2.133812 3.402770 3.875893 3.399372 35 H 3.401095 2.143159 1.090265 2.176980 3.385763 36 H 3.973561 4.902598 4.897389 3.938406 2.706227 37 H 7.387206 8.625533 9.305143 8.895488 7.735883 38 H 9.143532 10.306480 10.788561 10.213780 9.078605 39 H 11.212496 12.276402 12.596149 11.928737 10.873927 40 H 9.980485 10.735821 10.582411 9.682639 8.877955 41 H 7.551557 8.382811 8.321897 7.441968 6.529142 42 H 4.048420 4.997630 5.086096 4.177409 2.939309 43 H 4.386180 5.612703 6.098245 5.462839 4.173920 21 22 23 24 25 21 C 0.000000 22 C 1.382471 0.000000 23 C 3.794083 2.426602 0.000000 24 C 3.526013 2.223133 1.403507 0.000000 25 C 4.801830 3.603175 2.551407 1.469400 0.000000 26 C 6.015002 4.725336 3.019434 2.506095 1.401990 27 C 7.214498 5.983965 4.403569 3.775597 2.421875 28 C 7.410114 6.328322 5.212501 4.261736 2.792555 29 C 6.471358 5.548996 4.965809 3.755658 2.422340 30 C 5.105617 4.164532 3.789986 2.476699 1.402829 31 C 8.789886 7.742449 6.616845 5.691541 4.222381 32 H 6.507138 7.734259 9.811121 9.940714 11.275215 33 H 4.628370 5.270576 6.638575 7.235843 8.684999 34 H 3.898376 4.648215 6.323581 6.660363 8.035606 35 H 6.073030 7.185943 9.325720 9.075665 10.137462 36 H 1.084666 2.091064 4.461193 3.866045 4.921102 37 H 4.842995 3.491076 1.082214 2.236770 2.935361 38 H 6.193151 4.837088 2.717121 2.744327 2.167567 39 H 8.149197 6.873710 5.061433 4.653949 3.407038 40 H 6.957784 6.194607 5.911974 4.625824 3.408038 41 H 4.479743 3.777386 4.062424 2.666830 2.150395 42 H 2.686785 3.853992 6.034687 5.848287 7.040616 43 H 2.813553 3.500292 5.190672 5.389576 6.709684 26 27 28 29 30 26 C 0.000000 27 C 1.386734 0.000000 28 C 2.410450 1.401845 0.000000 29 C 2.795034 2.432347 1.402553 0.000000 30 C 2.420668 2.794094 2.409753 1.385763 0.000000 31 C 3.716539 2.449898 1.429827 2.451676 3.716613 32 H 12.413445 13.658635 13.868946 12.866889 11.541847 33 H 9.531040 10.887494 11.451283 10.766173 9.393825 34 H 9.066688 10.349580 10.706925 9.857881 8.504717 35 H 11.421615 12.463425 12.356954 11.186399 10.020471 36 H 6.241328 7.314399 7.306437 6.222137 4.924192 37 H 2.884940 4.215573 5.257075 5.294846 4.306009 38 H 1.084995 2.131849 3.387239 3.879888 3.411050 39 H 2.150233 1.084878 2.158874 3.413939 3.878941 40 H 3.880046 3.413830 2.159405 1.085040 2.150139 41 H 3.399584 3.878649 3.397375 2.147859 1.084635 42 H 8.205823 9.361806 9.504297 8.524222 7.241516 43 H 7.671602 8.934041 9.334954 8.569184 7.246490 31 32 33 34 35 31 C 0.000000 32 H 15.224680 0.000000 33 H 12.872159 4.164648 0.000000 34 H 12.096058 4.934776 3.519997 0.000000 35 H 13.576056 5.498715 6.990756 4.270558 0.000000 36 H 8.623470 6.669677 5.410191 4.528911 5.887921 37 H 6.588364 10.670114 7.263558 7.079805 10.262647 38 H 4.579683 12.417415 9.250138 8.995856 11.710605 39 H 2.671121 14.546542 11.603532 11.178540 13.452726 40 H 2.673391 13.207725 11.402523 10.361443 11.290572 41 H 4.596474 10.792034 8.968422 7.926303 9.118762 42 H 10.828218 4.592308 3.832003 4.507362 6.120074 43 H 10.712212 5.156412 2.777891 4.417094 7.175984 36 37 38 39 40 36 H 0.000000 37 H 5.540933 0.000000 38 H 6.590093 2.225067 0.000000 39 H 8.313463 4.663957 2.456961 0.000000 40 H 6.553142 6.319192 4.964858 4.307561 0.000000 41 H 4.123859 4.787866 4.304454 4.963514 2.483345 42 H 2.689607 7.007960 8.346323 10.275368 8.893094 43 H 3.389991 6.014282 7.587251 9.731833 9.134250 41 42 43 41 H 0.000000 42 H 6.544693 0.000000 43 H 6.777699 1.784492 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398333 0.0578227 0.0549857 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3433231463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.2985324839 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.003117 -0.001769 0.000935 Rot= 1.000000 0.000030 -0.000013 -0.000120 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2820. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2317 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2895 1249. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810530 A.U. after 8 cycles NFock= 8 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 0.000008513 0.000017128 0.000015366 2 9 0.000003845 -0.000000432 -0.000001083 3 9 -0.000016528 -0.000021820 -0.000021410 4 8 0.000009585 0.000009237 0.000018043 5 1 -0.000010125 0.000000584 -0.000015787 6 7 0.000018260 0.000004430 -0.000013923 7 7 0.000002433 -0.000002239 -0.000003444 8 7 0.000019306 -0.000007772 -0.000005121 9 7 0.000004430 0.000003142 -0.000000059 10 7 0.000000537 -0.000003736 -0.000006416 11 6 -0.000016452 0.000005307 -0.000001466 12 6 -0.000021752 0.000007448 0.000019047 13 6 -0.000017367 0.000002771 0.000004148 14 6 -0.000008651 0.000002077 0.000000341 15 6 -0.000002779 -0.000017211 0.000006294 16 6 0.000007521 0.000003799 0.000009460 17 6 -0.000005686 0.000015264 -0.000002446 18 6 0.000006552 -0.000018238 0.000001330 19 6 -0.000015822 0.000008627 -0.000009682 20 6 0.000033042 0.000021758 0.000030069 21 6 0.000005561 -0.000019596 -0.000014314 22 6 -0.000010206 -0.000010964 -0.000006362 23 6 -0.000007255 -0.000003528 -0.000017231 24 6 0.000000039 -0.000000396 0.000017332 25 6 0.000001834 0.000007317 -0.000005578 26 6 0.000000286 -0.000000564 -0.000003691 27 6 -0.000001286 0.000008880 0.000000756 28 6 0.000002652 -0.000009229 -0.000012454 29 6 -0.000001776 -0.000001171 0.000008643 30 6 0.000003692 -0.000009683 -0.000005692 31 6 -0.000000090 0.000006494 0.000016335 32 1 0.000001076 -0.000000509 -0.000003326 33 1 0.000000839 -0.000002205 0.000001621 34 1 -0.000005485 -0.000003124 -0.000007361 35 1 -0.000005024 0.000003976 0.000001421 36 1 0.000005438 0.000004086 0.000004178 37 1 0.000001521 -0.000002772 0.000001321 38 1 0.000000467 -0.000003256 -0.000001284 39 1 0.000000346 -0.000002031 0.000001281 40 1 0.000000138 0.000000142 0.000000467 41 1 0.000000100 0.000001627 -0.000000112 42 1 0.000002688 0.000005922 0.000001448 43 1 0.000005584 0.000000459 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033042 RMS 0.000009753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034064 RMS 0.000005254 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= -2.37D-08 DEPred=-2.32D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.81D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00389 0.00540 0.00989 0.01069 Eigenvalues --- 0.01287 0.01526 0.01574 0.01735 0.01793 Eigenvalues --- 0.01823 0.01862 0.02016 0.02051 0.02062 Eigenvalues --- 0.02079 0.02123 0.02128 0.02148 0.02165 Eigenvalues --- 0.02166 0.02191 0.02195 0.02199 0.02205 Eigenvalues --- 0.02258 0.02301 0.02400 0.02499 0.02505 Eigenvalues --- 0.02520 0.02642 0.03393 0.04299 0.05538 Eigenvalues --- 0.05551 0.06340 0.06553 0.07298 0.07512 Eigenvalues --- 0.07992 0.08405 0.09388 0.12399 0.12983 Eigenvalues --- 0.15724 0.15838 0.15898 0.15980 0.16000 Eigenvalues --- 0.16003 0.16005 0.16017 0.16087 0.16164 Eigenvalues --- 0.16344 0.16778 0.20524 0.22040 0.22506 Eigenvalues --- 0.22965 0.23154 0.23318 0.23665 0.23812 Eigenvalues --- 0.23992 0.24233 0.24869 0.24992 0.24993 Eigenvalues --- 0.25117 0.25176 0.25568 0.25897 0.27034 Eigenvalues --- 0.27749 0.29181 0.32554 0.33340 0.34287 Eigenvalues --- 0.34450 0.34906 0.34951 0.35253 0.35293 Eigenvalues --- 0.35309 0.35385 0.35468 0.35603 0.35737 Eigenvalues --- 0.35905 0.35931 0.36405 0.37588 0.40295 Eigenvalues --- 0.40798 0.41338 0.41676 0.42033 0.42347 Eigenvalues --- 0.43500 0.44340 0.44602 0.45374 0.45852 Eigenvalues --- 0.46384 0.46543 0.46774 0.48090 0.48862 Eigenvalues --- 0.49837 0.50823 0.51490 0.52221 0.53760 Eigenvalues --- 0.54305 0.54377 0.56141 0.56546 0.59915 Eigenvalues --- 0.64240 0.70288 1.26850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.89134231D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52869 -0.52869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00140644 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000128 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 3.35996 -0.00001 0.00003 -0.00000 0.00003 3.35998 R2 3.18802 -0.00001 -0.00001 -0.00001 -0.00002 3.18800 R3 2.54928 -0.00000 -0.00000 -0.00000 -0.00001 2.54927 R4 2.59461 -0.00003 0.00003 -0.00001 0.00002 2.59463 R5 1.82734 0.00001 -0.00001 -0.00001 -0.00002 1.82732 R6 2.66685 -0.00001 0.00004 0.00001 0.00005 2.66690 R7 2.56900 -0.00000 0.00000 0.00000 0.00000 2.56900 R8 2.49476 0.00002 -0.00000 0.00001 0.00001 2.49477 R9 2.55396 0.00000 -0.00000 0.00000 0.00000 2.55396 R10 2.49484 -0.00000 0.00000 0.00000 0.00000 2.49484 R11 2.54458 -0.00001 -0.00000 -0.00001 -0.00001 2.54457 R12 2.71865 0.00001 0.00000 0.00001 0.00001 2.71867 R13 2.53562 0.00000 -0.00002 0.00000 -0.00002 2.53560 R14 2.52999 0.00000 0.00001 0.00001 0.00002 2.53001 R15 2.19753 -0.00001 0.00000 0.00000 0.00000 2.19753 R16 2.04364 0.00000 -0.00000 0.00000 0.00000 2.04364 R17 2.04017 0.00000 -0.00000 0.00000 -0.00000 2.04017 R18 2.92763 -0.00000 -0.00002 -0.00004 -0.00005 2.92758 R19 2.05544 0.00001 -0.00001 -0.00000 -0.00001 2.05543 R20 2.06461 0.00000 -0.00000 0.00000 -0.00000 2.06461 R21 2.95230 -0.00001 -0.00002 -0.00002 -0.00004 2.95225 R22 2.78840 -0.00001 0.00001 -0.00001 0.00001 2.78840 R23 2.64024 -0.00000 -0.00000 0.00000 -0.00000 2.64024 R24 2.63677 0.00000 0.00001 0.00001 0.00002 2.63679 R25 2.62425 0.00000 -0.00000 -0.00000 -0.00000 2.62424 R26 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04760 R27 2.64292 -0.00001 0.00001 0.00000 0.00002 2.64293 R28 2.61273 -0.00000 0.00000 0.00000 0.00001 2.61274 R29 2.06030 0.00000 -0.00000 0.00000 0.00000 2.06030 R30 2.58599 0.00001 -0.00002 0.00000 -0.00002 2.58597 R31 2.61249 -0.00000 0.00000 0.00001 0.00001 2.61250 R32 2.04972 0.00000 -0.00000 0.00001 0.00000 2.04973 R33 2.65224 0.00000 0.00000 -0.00000 0.00000 2.65224 R34 2.04509 0.00000 -0.00001 0.00000 -0.00000 2.04508 R35 2.77676 -0.00001 0.00001 -0.00000 0.00001 2.77677 R36 2.64938 -0.00000 0.00001 -0.00000 0.00001 2.64938 R37 2.65096 -0.00001 0.00001 -0.00000 0.00000 2.65097 R38 2.62055 0.00000 -0.00000 0.00001 0.00000 2.62055 R39 2.05034 0.00000 -0.00001 -0.00000 -0.00001 2.05034 R40 2.64910 -0.00001 0.00000 -0.00000 -0.00000 2.64910 R41 2.05012 0.00000 -0.00000 -0.00000 -0.00000 2.05012 R42 2.65044 -0.00000 0.00000 -0.00000 0.00000 2.65044 R43 2.70198 0.00001 -0.00001 0.00000 -0.00001 2.70197 R44 2.61871 0.00001 -0.00000 0.00000 -0.00000 2.61871 R45 2.05043 0.00000 -0.00000 -0.00000 -0.00000 2.05042 R46 2.04966 0.00000 -0.00000 0.00000 -0.00000 2.04966 A1 1.55096 0.00001 -0.00001 0.00001 0.00000 1.55096 A2 1.90141 -0.00000 0.00001 0.00001 0.00001 1.90142 A3 1.78711 0.00000 -0.00000 0.00000 0.00000 1.78711 A4 1.78456 0.00000 0.00000 0.00001 0.00001 1.78457 A5 1.91678 0.00000 -0.00000 -0.00000 -0.00001 1.91677 A6 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A7 2.24883 -0.00001 0.00002 -0.00001 0.00001 2.24884 A8 1.95585 0.00000 0.00002 0.00001 0.00004 1.95589 A9 2.01123 -0.00000 -0.00000 -0.00001 -0.00001 2.01121 A10 2.15086 -0.00000 0.00000 0.00000 0.00000 2.15086 A11 2.12107 0.00000 -0.00000 0.00001 0.00001 2.12107 A12 1.92499 -0.00000 0.00000 -0.00000 0.00000 1.92499 A13 2.21951 0.00000 0.00001 0.00001 0.00002 2.21953 A14 2.13869 0.00000 -0.00001 -0.00001 -0.00002 2.13867 A15 1.93045 -0.00000 0.00001 -0.00002 -0.00002 1.93044 A16 1.88062 0.00000 -0.00001 -0.00001 -0.00002 1.88060 A17 1.91735 -0.00000 0.00001 0.00001 0.00003 1.91738 A18 1.92864 0.00000 0.00001 0.00002 0.00003 1.92867 A19 1.88945 0.00001 -0.00001 0.00001 -0.00000 1.88944 A20 1.91754 -0.00000 -0.00001 -0.00001 -0.00001 1.91752 A21 1.82828 0.00001 -0.00003 0.00001 -0.00002 1.82825 A22 1.95418 -0.00000 0.00000 0.00000 0.00000 1.95418 A23 1.96007 0.00000 -0.00001 0.00004 0.00003 1.96010 A24 1.90579 -0.00000 0.00004 0.00003 0.00007 1.90585 A25 1.94464 -0.00000 0.00004 0.00005 0.00008 1.94473 A26 1.87149 -0.00000 -0.00003 -0.00012 -0.00015 1.87133 A27 2.08506 0.00001 0.00001 0.00004 0.00005 2.08511 A28 2.12491 -0.00001 0.00001 -0.00002 -0.00001 2.12490 A29 2.06839 -0.00000 -0.00002 -0.00001 -0.00003 2.06836 A30 2.07464 -0.00000 0.00001 0.00001 0.00002 2.07466 A31 2.13294 0.00001 -0.00002 0.00003 0.00002 2.13295 A32 2.07377 -0.00001 0.00000 -0.00004 -0.00004 2.07373 A33 2.06665 -0.00000 0.00000 -0.00000 -0.00000 2.06665 A34 2.09094 0.00000 0.00001 0.00001 0.00002 2.09096 A35 2.12461 0.00000 -0.00001 -0.00001 -0.00002 2.12459 A36 2.07084 0.00000 0.00000 0.00001 0.00002 2.07085 A37 2.06571 0.00000 -0.00002 -0.00001 -0.00003 2.06568 A38 2.14557 -0.00000 0.00001 -0.00000 0.00001 2.14558 A39 2.09084 -0.00000 -0.00001 -0.00002 -0.00003 2.09081 A40 2.05352 -0.00001 -0.00001 -0.00003 -0.00004 2.05349 A41 2.09550 0.00001 -0.00001 0.00001 0.00000 2.09550 A42 2.13295 -0.00000 0.00002 0.00002 0.00003 2.13298 A43 2.22203 0.00002 -0.00002 0.00007 0.00005 2.22208 A44 2.04762 -0.00001 -0.00000 -0.00004 -0.00004 2.04758 A45 2.01353 -0.00001 0.00002 -0.00003 -0.00001 2.01352 A46 1.96779 -0.00000 -0.00001 -0.00001 -0.00002 1.96777 A47 2.19506 0.00001 -0.00002 0.00002 0.00001 2.19506 A48 2.11891 -0.00001 0.00003 -0.00002 0.00001 2.11892 A49 1.95052 -0.00000 0.00002 0.00000 0.00003 1.95054 A50 2.10192 -0.00000 -0.00004 0.00000 -0.00004 2.10188 A51 2.23063 0.00000 0.00002 -0.00000 0.00002 2.23065 A52 1.99958 -0.00000 -0.00003 -0.00001 -0.00004 1.99954 A53 2.09744 -0.00000 -0.00001 0.00000 -0.00001 2.09743 A54 2.18608 0.00001 0.00004 0.00001 0.00005 2.18613 A55 2.12143 -0.00000 0.00004 -0.00000 0.00004 2.12147 A56 2.07924 0.00000 -0.00001 0.00000 -0.00001 2.07922 A57 2.08251 0.00000 -0.00002 0.00000 -0.00002 2.08249 A58 2.10413 -0.00000 0.00001 -0.00000 0.00001 2.10413 A59 2.10750 -0.00000 0.00004 -0.00000 0.00004 2.10754 A60 2.07150 0.00000 -0.00005 0.00000 -0.00004 2.07145 A61 2.08790 0.00000 0.00001 -0.00000 0.00001 2.08790 A62 2.10173 -0.00000 -0.00001 -0.00000 -0.00001 2.10172 A63 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A64 2.09964 0.00000 -0.00001 0.00000 -0.00001 2.09963 A65 2.09095 0.00000 0.00000 -0.00000 0.00000 2.09095 A66 2.09260 -0.00000 0.00001 -0.00000 0.00000 2.09260 A67 2.08723 -0.00000 0.00000 -0.00000 -0.00000 2.08723 A68 2.09316 0.00000 0.00000 0.00000 0.00001 2.09316 A69 2.10280 0.00000 -0.00001 -0.00000 -0.00001 2.10280 A70 2.10496 -0.00000 0.00002 -0.00000 0.00002 2.10498 A71 2.07864 0.00000 -0.00001 0.00000 -0.00000 2.07863 A72 2.09958 -0.00000 -0.00001 -0.00000 -0.00001 2.09957 A73 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 A74 3.14149 -0.00000 0.00002 -0.00001 0.00001 3.14150 D1 -0.00776 0.00001 -0.00009 0.00025 0.00016 -0.00760 D2 3.07672 0.00000 -0.00002 0.00017 0.00015 3.07687 D3 0.00077 -0.00001 0.00010 -0.00023 -0.00014 0.00064 D4 3.12716 -0.00000 0.00020 -0.00006 0.00014 3.12731 D5 -2.88245 0.00001 -0.00009 0.00050 0.00042 -2.88204 D6 -0.81921 0.00001 -0.00006 0.00054 0.00048 -0.81872 D7 1.28752 0.00001 -0.00011 0.00042 0.00031 1.28783 D8 0.00349 0.00001 -0.00001 0.00003 0.00003 0.00352 D9 3.13620 0.00000 -0.00002 0.00005 0.00003 3.13623 D10 -0.01100 -0.00001 0.00007 -0.00013 -0.00006 -0.01105 D11 3.12999 -0.00000 -0.00002 0.00001 -0.00001 3.12998 D12 -0.01188 -0.00000 0.00010 -0.00015 -0.00005 -0.01193 D13 -3.02835 0.00000 -0.00005 -0.00008 -0.00013 -3.02848 D14 0.00518 -0.00001 -0.00006 0.00007 0.00001 0.00520 D15 -3.12769 0.00000 -0.00005 0.00006 0.00001 -3.12768 D16 0.01517 0.00001 -0.00012 0.00019 0.00007 0.01524 D17 -3.12585 -0.00000 -0.00003 0.00005 0.00002 -3.12582 D18 3.01878 0.00000 0.00005 0.00011 0.00016 3.01894 D19 -0.12224 -0.00000 0.00014 -0.00003 0.00011 -0.12213 D20 1.75216 -0.00000 0.00008 -0.00006 0.00002 1.75218 D21 -0.35764 -0.00000 0.00007 -0.00006 0.00001 -0.35763 D22 -2.44625 -0.00000 0.00008 -0.00005 0.00003 -2.44623 D23 -1.23811 0.00000 -0.00010 0.00003 -0.00007 -1.23818 D24 2.93528 0.00000 -0.00012 0.00003 -0.00009 2.93519 D25 0.84666 0.00000 -0.00011 0.00004 -0.00007 0.84659 D26 0.01283 -0.00001 0.00005 -0.00019 -0.00014 0.01268 D27 -3.07447 -0.00000 -0.00001 -0.00012 -0.00013 -3.07460 D28 -0.01247 0.00000 0.00003 0.00001 0.00004 -0.01243 D29 -3.14073 0.00000 -0.00012 0.00007 -0.00005 -3.14077 D30 1.20764 -0.00000 0.00002 0.00000 0.00002 1.20766 D31 -0.88819 -0.00000 0.00002 -0.00002 -0.00001 -0.88819 D32 -2.95218 0.00000 0.00001 0.00008 0.00009 -2.95209 D33 -2.99452 -0.00000 0.00002 -0.00001 0.00000 -2.99452 D34 1.19283 -0.00000 0.00001 -0.00004 -0.00002 1.19281 D35 -0.87116 0.00000 0.00001 0.00006 0.00007 -0.87109 D36 -0.89387 -0.00000 0.00001 -0.00001 0.00000 -0.89387 D37 -2.98970 -0.00000 0.00001 -0.00003 -0.00002 -2.98973 D38 1.22949 0.00000 0.00000 0.00007 0.00007 1.22956 D39 -0.08460 -0.00000 0.00006 0.00013 0.00019 -0.08441 D40 -3.11921 -0.00000 0.00004 0.00009 0.00013 -3.11908 D41 1.93196 0.00000 0.00004 0.00016 0.00020 1.93216 D42 -1.10265 0.00000 0.00003 0.00011 0.00014 -1.10251 D43 -2.24198 -0.00000 0.00009 0.00016 0.00025 -2.24173 D44 1.00659 -0.00000 0.00008 0.00012 0.00019 1.00679 D45 0.13882 -0.00000 -0.00002 -0.00023 -0.00025 0.13857 D46 -3.00713 -0.00000 -0.00000 -0.00017 -0.00017 -3.00730 D47 -1.90612 -0.00001 0.00000 -0.00030 -0.00029 -1.90642 D48 1.23111 -0.00001 0.00002 -0.00023 -0.00021 1.23090 D49 2.29258 -0.00000 -0.00004 -0.00029 -0.00033 2.29225 D50 -0.85337 -0.00000 -0.00003 -0.00022 -0.00025 -0.85362 D51 -3.06438 -0.00000 0.00000 -0.00006 -0.00006 -3.06443 D52 0.01128 -0.00000 0.00003 -0.00005 -0.00002 0.01125 D53 -0.02630 -0.00000 0.00002 -0.00002 -0.00000 -0.02630 D54 3.04935 -0.00000 0.00005 -0.00001 0.00003 3.04939 D55 0.02112 0.00000 -0.00002 0.00012 0.00011 0.02123 D56 3.10970 0.00000 -0.00001 0.00011 0.00010 3.10980 D57 -3.01448 0.00000 -0.00003 0.00008 0.00004 -3.01443 D58 0.07410 0.00000 -0.00003 0.00007 0.00004 0.07414 D59 3.13717 -0.00000 0.00002 -0.00003 -0.00000 3.13717 D60 -0.05214 -0.00000 -0.00001 -0.00004 -0.00005 -0.05219 D61 0.05926 -0.00000 -0.00001 -0.00003 -0.00004 0.05922 D62 -3.13005 -0.00000 -0.00004 -0.00005 -0.00009 -3.13014 D63 -3.10535 0.00000 -0.00002 0.00004 0.00002 -3.10532 D64 0.08430 0.00000 -0.00001 0.00010 0.00009 0.08438 D65 0.08461 0.00000 0.00001 0.00006 0.00007 0.08468 D66 -3.00893 0.00000 0.00002 0.00012 0.00014 -3.00879 D67 -0.03708 0.00000 -0.00002 -0.00002 -0.00004 -0.03712 D68 3.05413 -0.00000 -0.00003 -0.00008 -0.00011 3.05402 D69 3.04546 -0.00000 0.00003 -0.00006 -0.00003 3.04543 D70 -0.04188 -0.00000 0.00003 -0.00005 -0.00002 -0.04190 D71 0.06654 0.00000 -0.00004 0.00020 0.00016 0.06670 D72 -3.13677 0.00000 0.00003 0.00012 0.00014 -3.13663 D73 -3.07077 0.00000 -0.00006 0.00014 0.00008 -3.07069 D74 0.00911 0.00000 0.00001 0.00005 0.00006 0.00917 D75 0.00645 0.00000 -0.00010 0.00018 0.00009 0.00653 D76 3.13392 0.00000 0.00006 0.00012 0.00018 3.13410 D77 -3.11856 -0.00000 -0.00021 -0.00000 -0.00021 -3.11877 D78 0.00891 -0.00000 -0.00005 -0.00007 -0.00012 0.00879 D79 -2.99392 -0.00000 -0.00196 -0.00007 -0.00202 -2.99595 D80 0.14516 -0.00000 -0.00195 -0.00006 -0.00201 0.14315 D81 0.16253 -0.00000 -0.00212 0.00000 -0.00212 0.16041 D82 -2.98158 -0.00000 -0.00211 0.00001 -0.00210 -2.98368 D83 -3.13956 0.00000 -0.00005 0.00001 -0.00004 -3.13960 D84 0.01405 -0.00000 -0.00020 0.00000 -0.00019 0.01386 D85 0.00455 -0.00000 -0.00006 -0.00000 -0.00006 0.00449 D86 -3.12502 -0.00000 -0.00021 -0.00000 -0.00021 -3.12523 D87 3.13978 -0.00000 0.00005 -0.00001 0.00004 3.13983 D88 0.00017 -0.00000 0.00002 -0.00001 0.00001 0.00018 D89 -0.00427 0.00000 0.00006 -0.00000 0.00006 -0.00420 D90 3.13931 0.00000 0.00003 0.00000 0.00003 3.13934 D91 -0.00173 0.00000 0.00001 0.00000 0.00001 -0.00172 D92 -3.13923 -0.00000 -0.00004 -0.00000 -0.00004 -3.13926 D93 3.12808 0.00000 0.00015 0.00001 0.00016 3.12824 D94 -0.00941 0.00000 0.00011 0.00000 0.00011 -0.00930 D95 -0.00142 0.00000 0.00004 -0.00000 0.00003 -0.00138 D96 -3.14114 0.00000 0.00003 -0.00000 0.00002 -3.14111 D97 3.13610 0.00000 0.00008 0.00000 0.00008 3.13618 D98 -0.00362 0.00000 0.00007 0.00000 0.00007 -0.00355 D99 0.00169 -0.00000 -0.00003 0.00000 -0.00003 0.00166 D100 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D101 3.14141 -0.00000 -0.00002 0.00000 -0.00002 3.14139 D102 -0.00177 -0.00000 0.00001 0.00000 0.00001 -0.00176 D103 0.00117 -0.00000 -0.00002 0.00000 -0.00002 0.00115 D104 3.14076 0.00000 0.00001 -0.00000 0.00001 3.14077 D105 -3.13882 -0.00000 -0.00005 -0.00000 -0.00005 -3.13887 D106 0.00076 -0.00000 -0.00001 -0.00000 -0.00002 0.00074 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.008483 0.000006 NO RMS Displacement 0.001406 0.000004 NO Predicted change in Energy=-1.945685D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181882 5.332506 7.762262 2 9 0 -0.079028 7.403845 1.259267 3 9 0 2.968590 10.137950 4.856079 4 8 0 2.678169 5.906567 5.075855 5 1 0 1.728840 5.732349 5.016988 6 7 0 4.848160 6.195612 1.562365 7 7 0 4.820490 8.209843 2.593620 8 7 0 4.676694 7.211447 3.493109 9 7 0 1.862324 7.713780 8.779097 10 7 0 -0.055086 9.156157 15.989321 11 6 0 4.922793 7.548799 1.455411 12 6 0 4.684287 6.022612 2.860854 13 6 0 4.390841 7.497479 4.873763 14 6 0 2.883297 7.299612 5.170761 15 6 0 2.043915 8.087202 4.114443 16 6 0 1.299551 7.383202 3.164525 17 6 0 0.632672 8.093194 2.174756 18 6 0 0.637560 9.491392 2.142436 19 6 0 1.409635 10.173118 3.064792 20 6 0 2.112635 9.476930 4.010165 21 6 0 2.521600 7.829715 6.499460 22 6 0 2.177523 7.105262 7.625523 23 6 0 1.766308 5.490573 9.389633 24 6 0 1.640521 6.836788 9.766082 25 6 0 1.280464 7.311863 11.109145 26 6 0 1.210471 6.437015 12.202455 27 6 0 0.866220 6.907260 13.460788 28 6 0 0.588250 8.269613 13.639368 29 6 0 0.658820 9.154489 12.553472 30 6 0 1.003495 8.673729 11.300314 31 6 0 0.233502 8.758604 14.935299 32 1 0 5.064193 8.062064 0.514082 33 1 0 4.568528 5.085664 3.384580 34 1 0 1.273524 6.300296 3.138024 35 1 0 -0.004303 9.994860 1.419104 36 1 0 2.525067 8.907286 6.623289 37 1 0 1.616097 4.612909 10.004716 38 1 0 1.434750 5.382075 12.084108 39 1 0 0.814837 6.228680 14.305681 40 1 0 0.442550 10.207814 12.698524 41 1 0 1.060771 9.347706 10.452433 42 1 0 4.685393 8.526519 5.067097 43 1 0 4.958195 6.821623 5.517956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.189652 0.000000 3 F 5.670723 5.449804 0.000000 4 O 2.791528 4.940680 4.247029 0.000000 5 H 2.810987 4.492522 4.579541 0.966976 0.000000 6 N 6.803875 5.082212 5.470225 4.139688 4.677520 7 N 6.477359 5.141537 3.502264 4.007008 4.644243 8 N 5.289629 5.257752 3.652359 2.863896 3.633151 9 N 2.608934 7.772564 4.742414 4.200669 4.254098 10 N 9.343920 14.833936 11.578239 11.710434 11.631722 11 C 7.225020 5.007763 4.699697 4.565400 5.117193 12 C 5.546356 5.211723 4.884725 2.990686 3.669854 13 C 4.232025 5.749181 2.999199 2.346293 3.197257 14 C 3.328267 4.907751 2.857002 1.411262 1.952622 15 C 4.573179 3.622967 2.368673 2.466123 2.541495 16 C 5.111071 2.351789 3.638088 2.781046 2.518179 17 C 6.421967 1.349014 4.102077 4.169145 3.854018 18 C 7.159867 2.377254 3.635326 5.061620 4.856371 19 C 6.789264 3.625591 2.374929 4.884364 4.861419 20 C 5.590999 4.082708 1.373018 3.768689 3.896521 21 C 2.818888 5.865514 2.868528 2.397846 2.687962 22 C 1.778027 6.760946 4.182440 2.861525 2.981721 23 C 1.687016 8.553872 6.602781 4.428682 4.379485 24 C 2.563442 8.697373 6.063791 4.892878 4.876626 25 C 3.991495 9.943680 7.066638 6.350514 6.309539 26 C 4.677489 11.061236 8.411727 7.295475 7.238522 27 C 6.056733 12.248151 9.428592 8.636646 8.568681 28 C 6.760669 12.428263 9.289934 9.126089 9.060027 29 C 6.315297 11.452871 8.096425 8.398901 8.345932 30 C 5.007013 10.178757 6.894470 7.014671 6.975531 31 C 8.184546 13.746523 10.534419 10.550789 10.476982 32 H 8.264037 5.238441 5.249170 5.581133 6.068633 33 H 4.992104 5.611657 5.500063 2.666036 3.338680 34 H 4.810957 2.564555 4.533492 2.425539 2.015039 35 H 8.170226 2.597015 4.546578 6.105868 5.841023 36 H 3.767504 6.149340 2.198700 3.379691 3.646150 37 H 2.422093 9.335183 7.672273 5.205307 5.113051 38 H 4.386231 11.115587 8.787230 7.137002 7.081904 39 H 6.744500 13.129697 10.450648 9.421542 9.346741 40 H 7.152664 11.789440 8.239521 9.033483 8.982780 41 H 4.961425 9.465307 5.965185 6.585211 6.562102 42 H 4.871674 6.201587 2.364033 3.300482 4.068306 43 H 3.868112 6.621860 3.923599 2.496258 3.444738 6 7 8 9 10 6 N 0.000000 7 N 2.263047 0.000000 8 N 2.188400 1.351500 0.000000 9 N 7.956209 6.874369 6.009549 0.000000 10 N 15.522362 14.286762 13.502850 7.598964 0.000000 11 C 1.359458 1.320214 2.080045 7.939148 15.446599 12 C 1.320174 2.207702 1.346526 6.771197 14.305153 13 C 3.587389 2.427162 1.438657 4.657447 12.086071 14 C 4.254412 3.350059 2.457349 3.772798 11.363191 15 C 4.237335 3.168172 2.843330 4.683099 12.106247 16 C 4.070615 3.661459 3.397434 5.652381 13.017443 17 C 4.663280 4.210330 4.343921 6.728545 13.872459 18 C 5.378457 4.398050 4.830846 6.978912 13.868250 19 C 5.468208 3.963633 4.430420 6.237512 13.046956 20 C 4.923604 3.308261 3.460370 5.090585 12.177934 21 C 5.697200 4.548075 3.750311 2.375885 9.922511 22 C 6.687425 5.790114 4.830525 1.341781 8.896282 23 C 8.441624 7.931472 6.797113 2.307515 7.765943 24 C 8.831819 7.965030 6.979177 1.338824 6.854434 25 C 10.252584 9.265652 8.339572 2.434999 5.385280 26 C 11.247337 10.416568 9.405698 3.711391 4.830706 27 C 12.567210 11.637367 10.675527 4.853961 3.507111 28 C 12.973138 11.828947 10.990071 5.055141 2.592705 29 C 12.128890 10.835613 10.099946 4.215445 3.509234 30 C 10.758725 9.517939 8.751178 2.831188 4.831161 31 C 14.377043 13.177961 12.371716 6.453181 1.162882 32 H 2.151560 2.098977 3.122227 8.870384 16.336678 33 H 2.151894 3.232583 2.131298 6.582654 14.029477 34 H 3.907900 4.064938 3.540883 5.845197 13.231666 35 H 6.164512 5.276780 5.827574 7.928248 14.594425 36 H 6.193779 4.689737 4.159736 2.551703 9.718110 37 H 9.177389 8.839141 7.649881 3.343377 7.697367 38 H 11.091451 10.465604 9.362802 4.067280 5.631518 39 H 13.366409 12.535655 11.523519 5.817722 3.487339 40 H 12.630171 11.192290 10.566261 4.857765 3.490411 41 H 10.164316 8.785850 8.128388 2.472298 5.651457 42 H 4.212217 2.497323 2.051080 4.733836 11.923237 43 H 4.006333 3.240040 2.081156 4.584255 11.841981 11 12 13 14 15 11 C 0.000000 12 C 2.088398 0.000000 13 C 3.459876 2.512598 0.000000 14 C 4.245641 3.195303 1.549209 0.000000 15 C 3.955789 3.578488 2.536218 1.562264 0.000000 16 C 4.009535 3.660581 3.534209 2.557386 1.397154 17 C 4.383944 4.601481 4.665121 3.830291 2.398756 18 C 4.754881 5.378156 5.052025 4.360962 2.799713 19 C 4.671128 5.290712 4.395340 3.855363 2.419736 20 C 4.259278 4.457199 3.139148 2.584882 1.395327 21 C 5.593485 4.602422 2.499467 1.475560 2.445975 22 C 6.767829 5.491635 3.553138 2.561590 3.648252 23 C 8.783597 7.170956 5.595438 4.724317 5.886186 24 C 8.963678 7.590096 5.651155 4.782852 5.802352 25 C 10.320721 9.015679 6.970572 6.150904 7.078832 26 C 11.424376 9.975201 8.059098 7.279227 8.296608 27 C 12.688437 11.301275 9.300984 8.540907 9.493861 28 C 12.952091 11.747463 9.586016 8.827539 9.637242 29 C 11.996944 10.952619 8.697792 7.930529 8.618283 30 C 10.655913 9.581290 7.359227 6.556926 7.284452 31 C 14.323424 13.156266 10.959398 10.222342 10.991784 32 H 1.081450 3.132257 4.447356 5.198297 4.699500 33 H 3.148687 1.079610 2.840086 3.306359 3.989436 34 H 4.207982 3.433255 3.763470 2.778853 2.177138 35 H 5.500982 6.311915 6.122816 5.447708 3.885770 36 H 5.856753 5.209558 2.920533 2.196084 2.682975 37 H 9.625191 7.901633 6.507428 5.673737 6.851938 38 H 11.394312 9.799907 8.074805 7.319126 8.438268 39 H 13.555349 12.083011 10.166550 9.427205 10.431974 40 H 12.391552 11.501652 9.173974 8.431021 8.985979 41 H 9.954782 9.045340 6.755313 5.950827 6.536479 42 H 3.749210 3.337223 1.087687 2.182567 2.842175 43 H 4.127265 2.788124 1.092546 2.157364 3.473409 16 17 18 19 20 16 C 0.000000 17 C 1.388690 0.000000 18 C 2.434618 1.398580 0.000000 19 C 2.793868 2.392054 1.382603 0.000000 20 C 2.399981 2.733815 2.380014 1.368436 0.000000 21 C 3.579745 4.726578 5.029358 4.304062 3.012832 22 C 4.555062 5.750951 6.174896 5.549924 4.324330 23 C 6.523180 7.753272 8.354788 7.877631 6.704451 24 C 6.632902 7.760318 8.134668 7.489439 6.350103 25 C 7.944963 8.991853 9.250164 8.539032 7.468302 26 C 9.087761 10.179957 10.529075 9.873957 8.784566 27 C 10.316363 11.350573 11.611852 10.910448 9.872741 28 C 10.536319 11.466055 11.561774 10.775883 9.823589 29 C 9.576029 10.432870 10.416507 9.572689 8.672118 30 C 8.242826 9.151521 9.201587 8.380748 7.417654 31 C 11.898711 12.784114 12.820202 12.012205 11.108811 32 H 4.653839 4.732566 4.928447 4.931375 4.789168 33 H 4.001664 5.099007 6.033728 5.996920 5.070106 34 H 1.083543 2.133790 3.402754 3.875905 3.399373 35 H 3.401071 2.143147 1.090265 2.176990 3.385746 36 H 3.973383 4.902382 4.897133 3.938201 2.706106 37 H 7.386673 8.624835 9.304438 8.895004 7.735624 38 H 9.142306 10.304793 10.786975 10.212874 9.078321 39 H 11.211300 12.274728 12.594493 11.927698 10.873502 40 H 9.980483 10.735803 10.582169 9.682214 8.877554 41 H 7.551814 8.383138 8.322007 7.441791 6.528853 42 H 4.048566 4.997795 5.086214 4.177452 2.939298 43 H 4.386306 5.612845 6.098335 5.462858 4.173883 21 22 23 24 25 21 C 0.000000 22 C 1.382475 0.000000 23 C 3.794094 2.426604 0.000000 24 C 3.526049 2.223161 1.403508 0.000000 25 C 4.801852 3.603196 2.551443 1.469406 0.000000 26 C 6.015216 4.725469 3.019384 2.506128 1.401994 27 C 7.214658 5.984066 4.403574 3.775627 2.421885 28 C 7.410103 6.328336 5.212594 4.261761 2.792575 29 C 6.471169 5.548917 4.965953 3.755665 2.422353 30 C 5.105409 4.164435 3.790128 2.476695 1.402831 31 C 8.789858 7.742454 6.616943 5.691562 4.222398 32 H 6.507189 7.734398 9.811422 9.940942 11.275404 33 H 4.628413 5.270794 6.639055 7.236244 8.685403 34 H 3.898214 4.647885 6.323061 6.659855 8.035053 35 H 6.072731 7.185386 9.324859 9.074740 10.136370 36 H 1.084668 2.091064 4.461200 3.866074 4.921108 37 H 4.842994 3.491072 1.082212 2.236779 2.935433 38 H 6.193583 4.837362 2.716965 2.744408 2.167588 39 H 8.149444 6.873851 5.061386 4.653978 3.407043 40 H 6.957457 6.194458 5.912146 4.625815 3.408044 41 H 4.479320 3.777183 4.062610 2.666813 2.150393 42 H 2.686857 3.854209 6.035093 5.848667 7.040971 43 H 2.813644 3.500632 5.191312 5.390155 6.710248 26 27 28 29 30 26 C 0.000000 27 C 1.386737 0.000000 28 C 2.410455 1.401844 0.000000 29 C 2.795031 2.432340 1.402553 0.000000 30 C 2.420658 2.794084 2.409753 1.385762 0.000000 31 C 3.716541 2.449896 1.429824 2.451677 3.716612 32 H 12.414106 13.659199 13.869039 12.866530 11.541499 33 H 9.531926 10.888308 11.451673 10.766138 9.393748 34 H 9.065682 10.348611 10.706355 9.857735 8.504650 35 H 11.419922 12.461671 12.355665 11.185710 10.019948 36 H 6.241594 7.314592 7.306383 6.221820 4.923849 37 H 2.884780 4.215542 5.257247 5.295138 4.306287 38 H 1.084991 2.131821 3.387222 3.879882 3.411055 39 H 2.150230 1.084876 2.158871 3.413934 3.878929 40 H 3.880041 3.413825 2.159407 1.085038 2.150133 41 H 3.399575 3.878638 3.397369 2.147851 1.084633 42 H 8.206976 9.362806 9.504547 8.523699 7.240928 43 H 7.673063 8.935333 9.335439 8.568861 7.246075 31 32 33 34 35 31 C 0.000000 32 H 15.224724 0.000000 33 H 12.872530 4.164660 0.000000 34 H 12.095479 4.935389 3.520394 0.000000 35 H 13.574698 5.499492 6.991000 4.270518 0.000000 36 H 8.623391 6.669631 5.410154 4.528778 5.887621 37 H 6.588551 10.670434 7.264058 7.079272 10.261765 38 H 4.579654 12.418562 9.251498 8.994529 11.708586 39 H 2.671121 14.547389 11.604617 11.177303 13.450613 40 H 2.673401 13.206985 11.402178 10.361582 11.290277 41 H 4.596467 10.791249 8.967937 7.926698 9.118894 42 H 10.828417 4.592292 3.831971 4.507577 6.120223 43 H 10.712654 5.156421 2.777892 4.417314 7.176100 36 37 38 39 40 36 H 0.000000 37 H 5.540933 0.000000 38 H 6.590633 2.224494 0.000000 39 H 8.313781 4.663801 2.456913 0.000000 40 H 6.552612 6.319556 4.964849 4.307559 0.000000 41 H 4.123162 4.788229 4.304469 4.963500 2.483327 42 H 2.689560 7.008353 8.348213 10.276805 8.891972 43 H 3.389966 6.014902 7.589553 9.733607 9.133340 41 42 43 41 H 0.000000 42 H 6.543247 0.000000 43 H 6.776435 1.784479 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397885 0.0578239 0.0549889 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3387224232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.2939333848 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.001991 -0.001146 0.000662 Rot= 1.000000 0.000020 -0.000007 -0.000075 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 1777. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2898 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2898 1250. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810533 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 -0.000003488 0.000024669 0.000001683 2 9 0.000002886 0.000000856 -0.000001596 3 9 -0.000022330 -0.000021507 -0.000025403 4 8 0.000017775 0.000020784 0.000021928 5 1 -0.000015930 -0.000001168 -0.000009944 6 7 0.000010280 0.000003512 -0.000012292 7 7 0.000008502 0.000003059 -0.000000186 8 7 0.000015812 -0.000004923 -0.000007071 9 7 -0.000000923 0.000003041 0.000004650 10 7 0.000001184 -0.000004938 -0.000009626 11 6 -0.000017743 -0.000000452 0.000004825 12 6 -0.000011982 0.000005395 0.000016463 13 6 -0.000014244 0.000007572 -0.000000024 14 6 -0.000017169 -0.000018581 0.000003001 15 6 -0.000007800 -0.000005648 -0.000002650 16 6 0.000005027 -0.000003615 0.000010806 17 6 -0.000001594 0.000021299 0.000003139 18 6 0.000005161 -0.000021962 0.000000806 19 6 -0.000020441 0.000008236 -0.000015757 20 6 0.000042094 0.000019733 0.000038289 21 6 0.000009926 -0.000018238 -0.000009924 22 6 -0.000000357 -0.000020791 -0.000002945 23 6 0.000002899 -0.000005099 -0.000010334 24 6 -0.000003987 0.000002923 0.000007263 25 6 0.000002342 0.000007183 -0.000006939 26 6 -0.000000593 0.000001700 -0.000000185 27 6 -0.000000362 0.000007950 -0.000004367 28 6 0.000002715 -0.000007989 -0.000013655 29 6 -0.000000748 -0.000004637 0.000008384 30 6 0.000002342 -0.000007681 -0.000004563 31 6 -0.000001034 0.000008517 0.000021205 32 1 0.000000877 -0.000000354 -0.000002814 33 1 0.000001648 -0.000004286 -0.000000104 34 1 -0.000003940 -0.000002875 -0.000009621 35 1 -0.000003748 0.000006067 0.000000979 36 1 0.000004523 0.000003564 0.000005053 37 1 0.000002188 -0.000002611 0.000001020 38 1 0.000001236 -0.000004587 -0.000001819 39 1 0.000000241 -0.000002548 0.000002276 40 1 -0.000000256 0.000001193 0.000000836 41 1 0.000000386 0.000001589 -0.000000414 42 1 0.000002012 0.000007121 0.000002998 43 1 0.000006612 -0.000001473 -0.000003370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042094 RMS 0.000010676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039992 RMS 0.000005446 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= -2.75D-08 DEPred=-1.95D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.34D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00024 0.00328 0.00539 0.00796 0.01100 Eigenvalues --- 0.01293 0.01529 0.01566 0.01776 0.01798 Eigenvalues --- 0.01823 0.01853 0.02002 0.02020 0.02059 Eigenvalues --- 0.02062 0.02123 0.02127 0.02151 0.02166 Eigenvalues --- 0.02166 0.02185 0.02195 0.02200 0.02223 Eigenvalues --- 0.02252 0.02301 0.02408 0.02486 0.02505 Eigenvalues --- 0.02528 0.02728 0.03552 0.04772 0.05527 Eigenvalues --- 0.05591 0.06241 0.06544 0.07109 0.07572 Eigenvalues --- 0.08001 0.08405 0.09304 0.12410 0.13110 Eigenvalues --- 0.15752 0.15853 0.15877 0.15980 0.16000 Eigenvalues --- 0.16003 0.16005 0.16018 0.16091 0.16163 Eigenvalues --- 0.16324 0.16922 0.20454 0.22042 0.22809 Eigenvalues --- 0.22958 0.23230 0.23559 0.23673 0.23815 Eigenvalues --- 0.23999 0.24232 0.24898 0.24965 0.24999 Eigenvalues --- 0.25098 0.25165 0.25563 0.25896 0.27148 Eigenvalues --- 0.28128 0.29152 0.32722 0.33557 0.34318 Eigenvalues --- 0.34441 0.34905 0.35067 0.35267 0.35302 Eigenvalues --- 0.35321 0.35385 0.35483 0.35590 0.35735 Eigenvalues --- 0.35905 0.36039 0.36416 0.38553 0.40335 Eigenvalues --- 0.40742 0.41201 0.41637 0.42131 0.42348 Eigenvalues --- 0.43410 0.44554 0.44760 0.45367 0.45917 Eigenvalues --- 0.46393 0.46576 0.46760 0.48081 0.48814 Eigenvalues --- 0.49503 0.51227 0.51754 0.52219 0.53682 Eigenvalues --- 0.54344 0.54409 0.55974 0.56549 0.60055 Eigenvalues --- 0.66398 0.73303 1.27348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.33925588D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.75365 -1.82434 0.07069 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00245595 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000373 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 3.35998 -0.00002 0.00004 -0.00005 -0.00001 3.35998 R2 3.18800 -0.00001 -0.00004 -0.00000 -0.00004 3.18796 R3 2.54927 -0.00000 -0.00001 0.00000 -0.00001 2.54925 R4 2.59463 -0.00004 0.00003 -0.00004 -0.00000 2.59462 R5 1.82732 0.00002 -0.00003 0.00001 -0.00002 1.82730 R6 2.66690 -0.00002 0.00008 -0.00002 0.00005 2.66695 R7 2.56900 -0.00000 0.00001 -0.00000 0.00000 2.56901 R8 2.49477 0.00001 0.00002 0.00000 0.00002 2.49479 R9 2.55396 0.00000 0.00001 -0.00000 0.00000 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54457 -0.00001 -0.00002 0.00000 -0.00002 2.54455 R12 2.71867 0.00000 0.00003 -0.00000 0.00002 2.71869 R13 2.53560 0.00000 -0.00003 -0.00000 -0.00003 2.53557 R14 2.53001 -0.00001 0.00004 -0.00000 0.00003 2.53004 R15 2.19753 -0.00001 0.00001 -0.00000 0.00000 2.19753 R16 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R17 2.04017 0.00000 -0.00000 0.00000 -0.00000 2.04017 R18 2.92758 0.00001 -0.00009 0.00001 -0.00008 2.92750 R19 2.05543 0.00001 -0.00001 0.00001 -0.00000 2.05543 R20 2.06461 0.00000 -0.00000 0.00000 -0.00000 2.06461 R21 2.95225 0.00000 -0.00007 0.00003 -0.00004 2.95221 R22 2.78840 -0.00002 0.00001 -0.00003 -0.00003 2.78838 R23 2.64024 0.00000 -0.00000 0.00000 0.00000 2.64024 R24 2.63679 0.00001 0.00003 0.00001 0.00004 2.63683 R25 2.62424 0.00000 -0.00000 0.00000 -0.00000 2.62424 R26 2.04760 0.00000 0.00001 0.00000 0.00001 2.04761 R27 2.64293 -0.00002 0.00003 -0.00001 0.00001 2.64295 R28 2.61274 -0.00001 0.00001 -0.00001 0.00000 2.61275 R29 2.06030 0.00000 0.00000 0.00000 0.00000 2.06031 R30 2.58597 0.00002 -0.00002 0.00001 -0.00001 2.58596 R31 2.61250 -0.00001 0.00002 -0.00001 0.00000 2.61250 R32 2.04973 0.00000 0.00001 0.00000 0.00001 2.04974 R33 2.65224 0.00001 0.00000 0.00000 0.00001 2.65225 R34 2.04508 0.00000 -0.00001 0.00000 -0.00000 2.04508 R35 2.77677 -0.00001 0.00002 -0.00001 0.00001 2.77678 R36 2.64938 -0.00000 0.00001 -0.00000 0.00001 2.64939 R37 2.65097 -0.00000 0.00001 -0.00000 0.00000 2.65097 R38 2.62055 -0.00000 0.00001 -0.00000 0.00001 2.62056 R39 2.05034 0.00000 -0.00001 0.00000 -0.00001 2.05033 R40 2.64910 -0.00001 -0.00001 -0.00000 -0.00001 2.64909 R41 2.05012 0.00000 -0.00001 0.00000 -0.00000 2.05011 R42 2.65044 -0.00001 0.00000 -0.00000 -0.00000 2.65044 R43 2.70197 0.00001 -0.00001 0.00001 0.00000 2.70197 R44 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R45 2.05042 0.00000 -0.00001 0.00000 -0.00001 2.05042 R46 2.04966 0.00000 -0.00001 0.00000 -0.00000 2.04966 A1 1.55096 0.00000 0.00000 -0.00001 -0.00000 1.55095 A2 1.90142 -0.00000 0.00002 0.00001 0.00003 1.90146 A3 1.78711 -0.00000 0.00000 -0.00001 -0.00001 1.78711 A4 1.78457 -0.00000 0.00002 -0.00002 0.00000 1.78457 A5 1.91677 0.00000 -0.00001 0.00001 0.00000 1.91677 A6 2.10945 0.00000 0.00001 -0.00000 0.00001 2.10946 A7 2.24884 -0.00001 0.00002 -0.00002 -0.00000 2.24884 A8 1.95589 -0.00000 0.00006 -0.00002 0.00004 1.95592 A9 2.01121 0.00000 -0.00002 0.00002 -0.00000 2.01121 A10 2.15086 -0.00000 0.00001 -0.00001 -0.00001 2.15085 A11 2.12107 0.00000 0.00002 -0.00001 0.00001 2.12108 A12 1.92499 -0.00000 0.00001 -0.00000 0.00000 1.92500 A13 2.21953 -0.00000 0.00003 -0.00001 0.00002 2.21955 A14 2.13867 0.00000 -0.00004 0.00001 -0.00002 2.13864 A15 1.93044 -0.00000 -0.00003 -0.00000 -0.00003 1.93040 A16 1.88060 0.00000 -0.00004 0.00002 -0.00002 1.88058 A17 1.91738 -0.00001 0.00004 -0.00003 0.00001 1.91738 A18 1.92867 -0.00000 0.00005 0.00001 0.00007 1.92874 A19 1.88944 0.00001 -0.00000 0.00001 0.00001 1.88945 A20 1.91752 -0.00000 -0.00003 -0.00000 -0.00003 1.91749 A21 1.82825 0.00001 -0.00004 0.00002 -0.00002 1.82824 A22 1.95418 0.00000 0.00001 0.00003 0.00004 1.95422 A23 1.96010 -0.00000 0.00005 -0.00006 -0.00001 1.96009 A24 1.90585 -0.00000 0.00011 0.00001 0.00013 1.90598 A25 1.94473 -0.00000 0.00014 0.00001 0.00015 1.94487 A26 1.87133 0.00000 -0.00026 -0.00000 -0.00026 1.87107 A27 2.08511 0.00001 0.00009 -0.00001 0.00008 2.08518 A28 2.12490 -0.00001 -0.00003 0.00001 -0.00002 2.12488 A29 2.06836 -0.00000 -0.00005 0.00000 -0.00005 2.06831 A30 2.07466 -0.00000 0.00004 -0.00001 0.00003 2.07470 A31 2.13295 0.00001 0.00003 0.00003 0.00006 2.13301 A32 2.07373 -0.00001 -0.00007 -0.00002 -0.00009 2.07364 A33 2.06665 -0.00000 -0.00000 -0.00000 -0.00001 2.06664 A34 2.09096 -0.00000 0.00003 -0.00000 0.00003 2.09099 A35 2.12459 0.00001 -0.00003 0.00001 -0.00003 2.12457 A36 2.07085 0.00000 0.00003 -0.00000 0.00003 2.07088 A37 2.06568 0.00000 -0.00005 0.00001 -0.00004 2.06565 A38 2.14558 -0.00001 0.00002 -0.00001 0.00001 2.14559 A39 2.09081 -0.00000 -0.00005 0.00001 -0.00004 2.09078 A40 2.05349 -0.00000 -0.00006 0.00002 -0.00004 2.05345 A41 2.09550 0.00001 0.00001 -0.00000 0.00000 2.09551 A42 2.13298 -0.00000 0.00006 -0.00002 0.00004 2.13302 A43 2.22208 0.00000 0.00009 -0.00006 0.00003 2.22211 A44 2.04758 0.00000 -0.00008 0.00004 -0.00003 2.04754 A45 2.01352 -0.00000 -0.00002 0.00002 -0.00000 2.01352 A46 1.96777 0.00001 -0.00004 0.00003 -0.00001 1.96776 A47 2.19506 -0.00000 0.00001 -0.00003 -0.00002 2.19505 A48 2.11892 -0.00000 0.00002 0.00002 0.00004 2.11896 A49 1.95054 -0.00000 0.00004 -0.00000 0.00004 1.95058 A50 2.10188 0.00000 -0.00007 -0.00000 -0.00007 2.10181 A51 2.23065 0.00000 0.00003 0.00000 0.00003 2.23068 A52 1.99954 -0.00000 -0.00007 0.00000 -0.00006 1.99948 A53 2.09743 -0.00001 -0.00001 -0.00001 -0.00002 2.09741 A54 2.18613 0.00001 0.00008 0.00001 0.00009 2.18622 A55 2.12147 -0.00000 0.00006 -0.00000 0.00005 2.12152 A56 2.07922 0.00000 -0.00002 0.00000 -0.00002 2.07920 A57 2.08249 0.00000 -0.00003 0.00000 -0.00003 2.08246 A58 2.10413 -0.00000 0.00001 -0.00000 0.00001 2.10415 A59 2.10754 -0.00000 0.00006 -0.00000 0.00006 2.10759 A60 2.07145 0.00000 -0.00007 0.00001 -0.00006 2.07139 A61 2.08790 0.00000 0.00001 0.00000 0.00001 2.08791 A62 2.10172 -0.00000 -0.00001 -0.00000 -0.00001 2.10171 A63 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09355 A64 2.09963 -0.00000 -0.00001 -0.00000 -0.00001 2.09962 A65 2.09095 0.00000 0.00000 0.00000 0.00001 2.09096 A66 2.09260 -0.00000 0.00001 -0.00000 0.00000 2.09261 A67 2.08723 0.00000 -0.00000 0.00000 0.00000 2.08723 A68 2.09316 -0.00000 0.00001 -0.00000 0.00001 2.09317 A69 2.10280 0.00000 -0.00001 -0.00000 -0.00001 2.10279 A70 2.10498 -0.00000 0.00003 -0.00000 0.00002 2.10500 A71 2.07863 0.00000 -0.00001 0.00000 -0.00000 2.07863 A72 2.09957 -0.00000 -0.00002 -0.00000 -0.00002 2.09955 A73 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 A74 3.14150 -0.00000 0.00002 -0.00000 0.00002 3.14152 D1 -0.00760 -0.00000 0.00030 -0.00034 -0.00005 -0.00764 D2 3.07687 0.00000 0.00026 -0.00013 0.00013 3.07700 D3 0.00064 0.00000 -0.00025 0.00034 0.00009 0.00073 D4 3.12731 0.00000 0.00022 0.00011 0.00033 3.12764 D5 -2.88204 0.00000 0.00074 0.00003 0.00077 -2.88127 D6 -0.81872 0.00000 0.00086 0.00008 0.00093 -0.81779 D7 1.28783 0.00001 0.00056 0.00005 0.00061 1.28844 D8 0.00352 0.00001 0.00005 0.00010 0.00015 0.00367 D9 3.13623 -0.00000 0.00005 -0.00002 0.00004 3.13627 D10 -0.01105 -0.00000 -0.00011 -0.00005 -0.00016 -0.01121 D11 3.12998 -0.00000 -0.00001 -0.00003 -0.00004 3.12995 D12 -0.01193 0.00000 -0.00010 0.00007 -0.00003 -0.01196 D13 -3.02848 0.00001 -0.00022 0.00014 -0.00008 -3.02856 D14 0.00520 -0.00001 0.00003 -0.00011 -0.00007 0.00512 D15 -3.12768 0.00000 0.00003 0.00001 0.00004 -3.12764 D16 0.01524 0.00000 0.00014 -0.00001 0.00013 0.01537 D17 -3.12582 -0.00000 0.00005 -0.00003 0.00001 -3.12581 D18 3.01894 -0.00000 0.00027 -0.00009 0.00018 3.01912 D19 -0.12213 -0.00000 0.00018 -0.00011 0.00006 -0.12207 D20 1.75218 -0.00000 0.00003 -0.00004 -0.00001 1.75217 D21 -0.35763 -0.00000 0.00001 -0.00007 -0.00006 -0.35769 D22 -2.44623 0.00000 0.00004 -0.00005 -0.00002 -2.44625 D23 -1.23818 0.00000 -0.00011 0.00005 -0.00007 -1.23825 D24 2.93519 0.00000 -0.00014 0.00002 -0.00012 2.93508 D25 0.84659 0.00000 -0.00011 0.00003 -0.00007 0.84652 D26 0.01268 0.00000 -0.00026 0.00025 -0.00001 0.01267 D27 -3.07460 -0.00000 -0.00022 0.00005 -0.00018 -3.07478 D28 -0.01243 0.00000 0.00007 0.00002 0.00009 -0.01235 D29 -3.14077 0.00000 -0.00006 -0.00006 -0.00012 -3.14089 D30 1.20766 0.00000 0.00003 -0.00005 -0.00002 1.20765 D31 -0.88819 -0.00000 -0.00001 -0.00010 -0.00011 -0.88830 D32 -2.95209 -0.00000 0.00015 -0.00011 0.00004 -2.95205 D33 -2.99452 0.00000 -0.00000 -0.00002 -0.00002 -2.99454 D34 1.19281 -0.00000 -0.00004 -0.00007 -0.00012 1.19269 D35 -0.87109 -0.00000 0.00012 -0.00008 0.00004 -0.87106 D36 -0.89387 0.00000 0.00000 -0.00001 -0.00001 -0.89388 D37 -2.98973 -0.00000 -0.00004 -0.00006 -0.00011 -2.98983 D38 1.22956 0.00000 0.00012 -0.00007 0.00005 1.22961 D39 -0.08441 -0.00000 0.00032 -0.00007 0.00025 -0.08416 D40 -3.11908 -0.00000 0.00022 -0.00008 0.00015 -3.11893 D41 1.93216 0.00000 0.00035 -0.00002 0.00033 1.93249 D42 -1.10251 0.00000 0.00025 -0.00003 0.00022 -1.10228 D43 -2.24173 -0.00000 0.00043 -0.00001 0.00042 -2.24131 D44 1.00679 -0.00000 0.00033 -0.00001 0.00032 1.00711 D45 0.13857 -0.00000 -0.00043 -0.00041 -0.00084 0.13773 D46 -3.00730 -0.00000 -0.00029 -0.00030 -0.00059 -3.00789 D47 -1.90642 -0.00001 -0.00052 -0.00040 -0.00091 -1.90733 D48 1.23090 -0.00001 -0.00038 -0.00029 -0.00066 1.23023 D49 2.29225 -0.00000 -0.00057 -0.00041 -0.00099 2.29126 D50 -0.85362 -0.00000 -0.00043 -0.00030 -0.00074 -0.85436 D51 -3.06443 -0.00000 -0.00010 -0.00004 -0.00014 -3.06457 D52 0.01125 -0.00000 -0.00004 -0.00007 -0.00011 0.01114 D53 -0.02630 -0.00000 -0.00001 -0.00003 -0.00004 -0.02634 D54 3.04939 -0.00000 0.00005 -0.00007 -0.00001 3.04938 D55 0.02123 0.00000 0.00019 -0.00001 0.00018 0.02141 D56 3.10980 0.00000 0.00018 0.00010 0.00028 3.11008 D57 -3.01443 0.00000 0.00008 -0.00001 0.00007 -3.01436 D58 0.07414 0.00000 0.00007 0.00010 0.00017 0.07431 D59 3.13717 -0.00000 -0.00001 -0.00003 -0.00004 3.13713 D60 -0.05219 -0.00000 -0.00009 -0.00004 -0.00013 -0.05232 D61 0.05922 -0.00000 -0.00007 0.00000 -0.00007 0.05915 D62 -3.13014 -0.00000 -0.00015 -0.00001 -0.00016 -3.13030 D63 -3.10532 0.00000 0.00004 0.00005 0.00009 -3.10524 D64 0.08438 0.00000 0.00016 0.00004 0.00020 0.08458 D65 0.08468 0.00000 0.00012 0.00006 0.00018 0.08487 D66 -3.00879 0.00000 0.00024 0.00005 0.00029 -3.00850 D67 -0.03712 0.00000 -0.00006 0.00001 -0.00005 -0.03717 D68 3.05402 0.00000 -0.00018 0.00001 -0.00017 3.05385 D69 3.04543 -0.00000 -0.00005 0.00002 -0.00003 3.04540 D70 -0.04190 -0.00000 -0.00004 -0.00008 -0.00012 -0.04203 D71 0.06670 -0.00000 0.00029 -0.00012 0.00017 0.06687 D72 -3.13663 0.00000 0.00025 0.00011 0.00036 -3.13627 D73 -3.07069 -0.00000 0.00015 -0.00022 -0.00007 -3.07076 D74 0.00917 0.00000 0.00011 0.00000 0.00011 0.00928 D75 0.00653 -0.00000 0.00017 -0.00029 -0.00012 0.00641 D76 3.13410 -0.00000 0.00030 -0.00021 0.00009 3.13419 D77 -3.11877 -0.00000 -0.00035 -0.00004 -0.00038 -3.11916 D78 0.00879 -0.00000 -0.00021 0.00004 -0.00017 0.00862 D79 -2.99595 -0.00000 -0.00329 0.00007 -0.00322 -2.99916 D80 0.14315 -0.00000 -0.00326 0.00008 -0.00318 0.13997 D81 0.16041 -0.00000 -0.00343 -0.00001 -0.00344 0.15696 D82 -2.98368 -0.00000 -0.00340 -0.00000 -0.00341 -2.98709 D83 -3.13960 0.00000 -0.00006 0.00001 -0.00005 -3.13965 D84 0.01386 0.00000 -0.00031 0.00001 -0.00030 0.01356 D85 0.00449 -0.00000 -0.00009 0.00000 -0.00009 0.00440 D86 -3.12523 -0.00000 -0.00034 0.00000 -0.00034 -3.12557 D87 3.13983 -0.00000 0.00007 -0.00001 0.00007 3.13989 D88 0.00018 -0.00000 0.00002 -0.00001 0.00001 0.00020 D89 -0.00420 0.00000 0.00010 0.00000 0.00010 -0.00410 D90 3.13934 0.00000 0.00005 -0.00000 0.00005 3.13939 D91 -0.00172 -0.00000 0.00002 -0.00001 0.00001 -0.00171 D92 -3.13926 -0.00000 -0.00006 -0.00000 -0.00006 -3.13932 D93 3.12824 0.00000 0.00026 -0.00001 0.00025 3.12849 D94 -0.00930 0.00000 0.00018 -0.00000 0.00018 -0.00912 D95 -0.00138 0.00000 0.00006 0.00000 0.00006 -0.00132 D96 -3.14111 0.00000 0.00004 -0.00000 0.00004 -3.14107 D97 3.13618 0.00000 0.00013 -0.00000 0.00013 3.13631 D98 -0.00355 0.00000 0.00011 -0.00000 0.00011 -0.00344 D99 0.00166 -0.00000 -0.00005 0.00000 -0.00005 0.00162 D100 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D101 3.14139 -0.00000 -0.00003 0.00001 -0.00003 3.14137 D102 -0.00176 -0.00000 0.00002 0.00000 0.00002 -0.00174 D103 0.00115 -0.00000 -0.00003 -0.00000 -0.00003 0.00112 D104 3.14077 0.00000 0.00002 -0.00000 0.00002 3.14079 D105 -3.13887 -0.00000 -0.00008 0.00000 -0.00008 -3.13895 D106 0.00074 0.00000 -0.00003 0.00000 -0.00003 0.00072 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.014554 0.000006 NO RMS Displacement 0.002456 0.000004 NO Predicted change in Energy=-2.667525D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182759 5.332509 7.762225 2 9 0 -0.080586 7.402061 1.261328 3 9 0 2.968344 10.137945 4.855628 4 8 0 2.680159 5.906474 5.076160 5 1 0 1.730969 5.731676 5.016963 6 7 0 4.848741 6.196358 1.561863 7 7 0 4.820020 8.210728 2.592820 8 7 0 4.677199 7.212370 3.492510 9 7 0 1.862851 7.713732 8.779007 10 7 0 -0.055750 9.156615 15.988782 11 6 0 4.922356 7.549584 1.454672 12 6 0 4.685309 6.023457 2.860432 13 6 0 4.391739 7.498418 4.873255 14 6 0 2.884466 7.299684 5.170839 15 6 0 2.044059 8.086694 4.114936 16 6 0 1.299344 7.382277 3.165600 17 6 0 0.631388 8.091850 2.176260 18 6 0 0.635441 9.490058 2.143940 19 6 0 1.407890 10.172259 3.065635 20 6 0 2.112029 9.476464 4.010443 21 6 0 2.522736 7.829722 6.499540 22 6 0 2.178448 7.105264 7.625535 23 6 0 1.766702 5.490537 9.389454 24 6 0 1.640679 6.836729 9.765921 25 6 0 1.280303 7.311842 11.108889 26 6 0 1.206182 6.436403 12.201461 27 6 0 0.861764 6.906768 13.459707 28 6 0 0.587773 8.269834 13.638968 29 6 0 0.662407 9.155285 12.553815 30 6 0 1.007197 8.674394 11.300737 31 6 0 0.232914 8.758952 14.934820 32 1 0 5.063118 8.062794 0.513218 33 1 0 4.570330 5.086528 3.384360 34 1 0 1.273765 6.299354 3.139146 35 1 0 -0.007414 9.993124 1.421206 36 1 0 2.526131 8.907300 6.623361 37 1 0 1.616617 4.612819 10.004486 38 1 0 1.427110 5.380815 12.082630 39 1 0 0.807136 6.227699 14.304001 40 1 0 0.449209 10.209164 12.699369 41 1 0 1.067605 9.348833 10.453443 42 1 0 4.685811 8.527643 5.066320 43 1 0 4.959750 6.822985 5.517312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.188007 0.000000 3 F 5.670773 5.449774 0.000000 4 O 2.791378 4.940793 4.247002 0.000000 5 H 2.810678 4.491850 4.579556 0.966964 0.000000 6 N 6.804277 5.083533 5.469999 4.139693 4.676981 7 N 6.477811 5.142253 3.501881 4.006939 4.643749 8 N 5.290234 5.258391 3.652022 2.863823 3.632724 9 N 2.608909 7.771073 4.742554 4.200625 4.254281 10 N 9.344033 14.831621 11.578224 11.710420 11.631998 11 C 7.225374 5.008850 4.699391 4.565351 5.116606 12 C 5.546868 5.212623 4.884444 2.990612 3.669317 13 C 4.232836 5.749522 2.998911 2.346266 3.197144 14 C 3.328281 4.907779 2.856943 1.411289 1.952660 15 C 4.572471 3.622971 2.368662 2.466157 2.541218 16 C 5.109885 2.351777 3.638057 2.781165 2.517604 17 C 6.420570 1.349006 4.102059 4.169262 3.853453 18 C 7.158529 2.377274 3.635306 5.061705 4.855912 19 C 6.788340 3.625616 2.374925 4.884445 4.861157 20 C 5.590460 4.082688 1.373015 3.768734 3.896374 21 C 2.818871 5.865070 2.868607 2.397848 2.688257 22 C 1.778022 6.759768 4.182520 2.861491 2.981884 23 C 1.686995 8.551774 6.602873 4.428535 4.379281 24 C 2.563460 8.695427 6.063967 4.892827 4.876668 25 C 3.991534 9.941560 7.066797 6.350471 6.309642 26 C 4.677510 11.057793 8.412365 7.295433 7.238028 27 C 6.056783 12.244746 9.429123 8.636609 8.568330 28 C 6.760766 12.426010 9.289996 9.126074 9.060249 29 C 6.315411 11.451904 8.095990 8.398894 8.346679 30 C 5.007116 10.178008 6.894020 7.014667 6.976335 31 C 8.184652 13.744229 10.534435 10.550774 10.477235 32 H 8.264322 5.239650 5.248891 5.581097 6.068035 33 H 4.992665 5.612485 5.499801 2.665942 3.338201 34 H 4.809774 2.564455 4.533507 2.425762 2.014322 35 H 8.168642 2.597023 4.546577 6.105935 5.840495 36 H 3.767498 6.149156 2.198845 3.379720 3.646557 37 H 2.422025 9.332909 7.672348 5.205100 5.112759 38 H 4.386255 11.111218 8.788358 7.137021 7.080895 39 H 6.744519 13.125490 10.451440 9.421489 9.346045 40 H 7.152786 11.789373 8.238652 9.033471 8.983884 41 H 4.961560 9.465899 5.964146 6.585236 6.563473 42 H 4.872581 6.201891 2.363717 3.300494 4.068287 43 H 3.869474 6.622214 3.923326 2.496226 3.444754 6 7 8 9 10 6 N 0.000000 7 N 2.263048 0.000000 8 N 2.188402 1.351501 0.000000 9 N 7.956452 6.874646 6.009906 0.000000 10 N 15.522665 14.287044 13.503248 7.598934 0.000000 11 C 1.359459 1.320214 2.080047 7.939357 15.446826 12 C 1.320183 2.207695 1.346515 6.771472 14.305520 13 C 3.587412 2.427178 1.438669 4.657954 12.086551 14 C 4.254457 3.350007 2.457296 3.772799 11.363140 15 C 4.237664 3.168309 2.843463 4.682466 12.105459 16 C 4.071436 3.661907 3.397887 5.651348 13.016088 17 C 4.664380 4.210973 4.344489 6.727238 13.870532 18 C 5.379514 4.398737 4.831388 6.977534 13.866094 19 C 5.468873 3.964062 4.430750 6.236503 13.045364 20 C 4.923844 3.308317 3.460415 5.090041 12.177117 21 C 5.697265 4.548091 3.750342 2.375894 9.922447 22 C 6.687652 5.790352 4.830852 1.341764 8.896267 23 C 8.442057 7.931987 6.797769 2.307485 7.766118 24 C 8.832231 7.965517 6.979774 1.338841 6.854468 25 C 10.252988 9.266122 8.340146 2.435001 5.385311 26 C 11.248417 10.417966 9.407227 3.711600 4.830717 27 C 12.568188 11.638614 10.676889 4.854104 3.507116 28 C 12.973496 11.829319 10.990553 5.055126 2.592707 29 C 12.128629 10.835098 10.099541 4.215248 3.509238 30 C 10.758429 9.517375 8.750705 2.830926 4.831165 31 C 14.377369 13.178280 12.372148 6.453156 1.162883 32 H 2.151558 2.098982 3.122232 8.870559 16.336839 33 H 2.151913 3.232570 2.131273 6.582922 14.029886 34 H 3.908821 4.065433 3.541444 5.844272 13.230446 35 H 6.165830 5.277664 5.828249 7.926585 14.591653 36 H 6.193745 4.689605 4.159580 2.551735 9.717992 37 H 9.177805 8.839656 7.650534 3.343365 7.697707 38 H 11.093205 10.467890 9.365246 4.067714 5.631480 39 H 13.367783 12.537439 11.525420 5.817937 3.487350 40 H 12.629431 11.191071 10.565175 4.857449 3.490427 41 H 10.163428 8.784377 8.127006 2.471782 5.651447 42 H 4.212204 2.497329 2.051072 4.734511 11.923849 43 H 4.006315 3.240063 2.081173 4.585070 11.842835 11 12 13 14 15 11 C 0.000000 12 C 2.088400 0.000000 13 C 3.459896 2.512599 0.000000 14 C 4.245626 3.195273 1.549168 0.000000 15 C 3.956019 3.578677 2.536280 1.562242 0.000000 16 C 4.010172 3.661185 3.534470 2.557423 1.397154 17 C 4.384877 4.602240 4.665425 3.830326 2.398777 18 C 4.755857 5.378858 5.052284 4.360960 2.799725 19 C 4.671734 5.291138 4.395483 3.855367 2.419779 20 C 4.259433 4.457304 3.139139 2.584870 1.395350 21 C 5.593509 4.602437 2.499547 1.475546 2.445711 22 C 6.768013 5.491892 3.553628 2.561600 3.647680 23 C 8.783996 7.171500 5.596290 4.724312 5.885363 24 C 8.964063 7.590584 5.651933 4.782898 5.801617 25 C 10.321094 9.016155 6.971297 6.150929 7.078072 26 C 11.425523 9.976456 8.060909 7.279529 8.295624 27 C 12.689463 11.302406 9.302577 8.541138 9.492881 28 C 12.952391 11.747887 9.586603 8.827525 9.636467 29 C 11.996517 10.952341 8.697363 7.930268 8.617745 30 C 10.655452 9.580957 7.358707 6.556647 7.283970 31 C 14.323681 13.156657 10.959921 10.222306 10.991000 32 H 1.081450 3.132259 4.447380 5.198297 4.699751 33 H 3.148692 1.079610 2.840056 3.306313 3.989585 34 H 4.208650 3.434011 3.763861 2.778991 2.177177 35 H 5.502240 6.312787 6.123132 5.447691 3.885769 36 H 5.856674 5.209437 2.920327 2.196054 2.682906 37 H 9.625581 7.902170 6.508265 5.673696 6.851081 38 H 11.396218 9.801928 8.077645 7.319754 8.437212 39 H 13.556831 12.084586 10.168730 9.427571 10.430862 40 H 12.390546 11.500843 9.172772 8.430559 8.985595 41 H 9.953606 9.044320 6.753695 5.950286 6.536293 42 H 3.749208 3.337199 1.087684 2.182579 2.842256 43 H 4.127274 2.788114 1.092546 2.157333 3.473453 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 2.434604 1.398588 0.000000 19 C 2.793882 2.392080 1.382606 0.000000 20 C 2.399965 2.733803 2.379985 1.368431 0.000000 21 C 3.579392 4.726167 5.028901 4.303727 3.012648 22 C 4.554183 5.749900 6.173816 5.549136 4.323875 23 C 6.521768 7.751512 8.353047 7.876418 6.703778 24 C 6.631618 7.758669 8.132973 7.488243 6.349480 25 C 7.943624 8.990070 9.248285 8.537693 7.467617 26 C 9.085710 10.177207 10.526361 9.872215 8.783810 27 C 10.314369 11.347849 11.609099 10.908640 9.871935 28 C 10.534966 11.464173 11.559710 10.774377 9.822821 29 C 9.575376 10.431947 10.415292 9.571601 8.671434 30 C 8.242291 9.150775 9.200568 8.379801 7.417032 31 C 11.897355 12.782201 12.818080 12.010644 11.108012 32 H 4.654484 4.733580 4.929570 4.932075 4.789360 33 H 4.002208 5.099680 6.034325 5.997273 5.070185 34 H 1.083548 2.133738 3.402717 3.875924 3.399393 35 H 3.401037 2.143133 1.090267 2.176998 3.385723 36 H 3.973262 4.902216 4.896890 3.938020 2.706062 37 H 7.385182 8.622961 9.302599 8.893740 7.734923 38 H 9.139780 10.301410 10.783792 10.210999 9.077646 39 H 11.208893 12.271432 12.591249 11.925659 10.872652 40 H 9.980319 10.735550 10.581535 9.681388 8.876895 41 H 7.552065 8.383439 8.321932 7.441340 6.528351 42 H 4.048797 4.998071 5.086457 4.177591 2.939302 43 H 4.386562 5.613142 6.098571 5.462973 4.173862 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794072 2.426580 0.000000 24 C 3.526089 2.223186 1.403511 0.000000 25 C 4.801869 3.603206 2.551508 1.469410 0.000000 26 C 6.015526 4.725650 3.019309 2.506173 1.401999 27 C 7.214887 5.984197 4.403587 3.775668 2.421901 28 C 7.410075 6.328336 5.212747 4.261794 2.792605 29 C 6.470873 5.548775 4.966188 3.755672 2.422372 30 C 5.105079 4.164265 3.790356 2.476686 1.402833 31 C 8.789807 7.742444 6.617109 5.691596 4.222428 32 H 6.507220 7.734548 9.811750 9.941269 11.275720 33 H 4.628402 5.271050 6.639632 7.236739 8.685889 34 H 3.897974 4.647110 6.321671 6.658644 8.033802 35 H 6.072186 7.184109 9.322755 9.072668 10.134036 36 H 1.084673 2.091069 4.461196 3.866131 4.921131 37 H 4.842950 3.491038 1.082210 2.236799 2.935565 38 H 6.194226 4.837760 2.716718 2.744529 2.167623 39 H 8.149808 6.874047 5.061318 4.654018 3.407050 40 H 6.956949 6.194211 5.912425 4.625801 3.408052 41 H 4.478666 3.776855 4.062912 2.666789 2.150391 42 H 2.687025 3.854817 6.036116 5.849638 7.041896 43 H 2.813775 3.501418 5.192731 5.391391 6.711412 26 27 28 29 30 26 C 0.000000 27 C 1.386741 0.000000 28 C 2.410462 1.401839 0.000000 29 C 2.795025 2.432326 1.402552 0.000000 30 C 2.420641 2.794066 2.409753 1.385763 0.000000 31 C 3.716550 2.449898 1.429824 2.451679 3.716615 32 H 12.415157 13.660137 13.869278 12.866070 11.541019 33 H 9.533149 10.889415 11.452126 10.765945 9.393495 34 H 9.063603 10.346626 10.705122 9.857286 8.504319 35 H 11.416522 12.458193 12.353043 11.184168 10.018663 36 H 6.242018 7.314907 7.306322 6.221354 4.923338 37 H 2.884547 4.215514 5.257541 5.295620 4.306745 38 H 1.084986 2.131781 3.387197 3.879872 3.411062 39 H 2.150225 1.084874 2.158866 3.413921 3.878909 40 H 3.880032 3.413815 2.159409 1.085035 2.150125 41 H 3.399561 3.878618 3.397359 2.147839 1.084631 42 H 8.209222 9.364802 9.505297 8.523162 7.240282 43 H 7.675713 8.937681 9.336426 8.568498 7.245578 31 32 33 34 35 31 C 0.000000 32 H 15.224918 0.000000 33 H 12.872957 4.164668 0.000000 34 H 12.094252 4.936032 3.521139 0.000000 35 H 13.571982 5.500992 6.991739 4.270442 0.000000 36 H 8.623294 6.669583 5.410007 4.528748 5.887298 37 H 6.588873 10.670748 7.264633 7.077771 10.259525 38 H 4.579618 12.420340 9.253450 8.991837 11.704580 39 H 2.671125 14.548768 11.606139 11.174831 13.446498 40 H 2.673413 13.205958 11.401511 10.361678 11.289470 41 H 4.596457 10.790092 8.967066 7.927216 9.118776 42 H 10.829085 4.592296 3.831919 4.507918 6.120527 43 H 10.713562 5.156430 2.777844 4.417731 7.176391 36 37 38 39 40 36 H 0.000000 37 H 5.540919 0.000000 38 H 6.591476 2.223603 0.000000 39 H 8.314291 4.663574 2.456841 0.000000 40 H 6.551819 6.320151 4.964837 4.307554 0.000000 41 H 4.122108 4.788821 4.304492 4.963478 2.483298 42 H 2.689374 7.009371 8.351662 10.279523 8.890430 43 H 3.389722 6.016320 7.593602 9.736758 9.131984 41 42 43 41 H 0.000000 42 H 6.541166 0.000000 43 H 6.774517 1.784460 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397144 0.0578272 0.0549961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3490810097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3042952027 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.003049 -0.001793 0.001032 Rot= 1.000000 0.000031 -0.000012 -0.000117 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2291 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3271 1769. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810536 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000007282 0.000027477 0.000002482 2 9 0.000000203 0.000001878 -0.000002063 3 9 -0.000021959 -0.000018832 -0.000026240 4 8 0.000024168 0.000038564 0.000014079 5 1 -0.000023624 -0.000002695 -0.000009566 6 7 -0.000015255 0.000005784 -0.000007629 7 7 0.000005094 0.000006188 0.000001696 8 7 0.000007571 0.000000487 -0.000004057 9 7 0.000000219 0.000001291 0.000013071 10 7 0.000001568 -0.000005733 -0.000012024 11 6 -0.000000599 -0.000005947 0.000007000 12 6 0.000009974 -0.000000103 0.000011811 13 6 -0.000007903 0.000010528 -0.000006356 14 6 -0.000020948 -0.000044790 0.000010617 15 6 -0.000011529 0.000015073 -0.000018250 16 6 0.000000722 -0.000015907 0.000010114 17 6 0.000003411 0.000026049 0.000011115 18 6 0.000003692 -0.000024007 -0.000002454 19 6 -0.000022564 0.000007584 -0.000022006 20 6 0.000042320 0.000009896 0.000048804 21 6 0.000010222 -0.000010015 -0.000004494 22 6 -0.000006504 -0.000028115 -0.000005767 23 6 -0.000007537 -0.000007987 -0.000001133 24 6 0.000003449 0.000006864 -0.000005323 25 6 0.000003620 0.000004607 -0.000006308 26 6 -0.000002439 0.000004363 0.000005662 27 6 0.000001862 0.000004001 -0.000010952 28 6 0.000001692 -0.000004325 -0.000011901 29 6 0.000000693 -0.000008887 0.000005413 30 6 -0.000000266 -0.000002364 -0.000001610 31 6 -0.000001135 0.000009004 0.000023400 32 1 0.000000031 0.000000334 -0.000002149 33 1 0.000003043 -0.000006061 -0.000002506 34 1 -0.000000403 -0.000002221 -0.000009870 35 1 -0.000001365 0.000007873 0.000000619 36 1 0.000004386 0.000001957 0.000005212 37 1 0.000001574 -0.000001468 0.000000586 38 1 0.000001907 -0.000005436 -0.000002212 39 1 0.000000174 -0.000002852 0.000003223 40 1 -0.000000604 0.000002440 0.000001259 41 1 0.000000850 0.000001033 -0.000000472 42 1 -0.000001405 0.000007805 0.000004812 43 1 0.000006314 -0.000003335 -0.000005635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048804 RMS 0.000012440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038969 RMS 0.000006342 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= -3.12D-08 DEPred=-2.67D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.20D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00020 0.00281 0.00550 0.00720 0.01096 Eigenvalues --- 0.01294 0.01521 0.01566 0.01737 0.01795 Eigenvalues --- 0.01821 0.01840 0.01997 0.02020 0.02060 Eigenvalues --- 0.02062 0.02123 0.02127 0.02160 0.02166 Eigenvalues --- 0.02166 0.02192 0.02195 0.02200 0.02242 Eigenvalues --- 0.02252 0.02301 0.02408 0.02466 0.02507 Eigenvalues --- 0.02544 0.03354 0.03643 0.04798 0.05532 Eigenvalues --- 0.05608 0.06343 0.06542 0.07192 0.07786 Eigenvalues --- 0.07998 0.08405 0.09295 0.12418 0.13159 Eigenvalues --- 0.15773 0.15837 0.15866 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16018 0.16094 0.16155 Eigenvalues --- 0.16302 0.17007 0.20347 0.22045 0.22947 Eigenvalues --- 0.23066 0.23166 0.23668 0.23835 0.23981 Eigenvalues --- 0.24046 0.24262 0.24892 0.24936 0.25004 Eigenvalues --- 0.25094 0.25196 0.25624 0.25895 0.27102 Eigenvalues --- 0.28863 0.29207 0.32621 0.33668 0.34367 Eigenvalues --- 0.34468 0.34905 0.35113 0.35269 0.35305 Eigenvalues --- 0.35332 0.35386 0.35518 0.35599 0.35738 Eigenvalues --- 0.35903 0.36088 0.36384 0.38735 0.40298 Eigenvalues --- 0.40650 0.41296 0.41630 0.42333 0.42458 Eigenvalues --- 0.43689 0.44573 0.45157 0.45387 0.45948 Eigenvalues --- 0.46386 0.46607 0.46780 0.48353 0.48590 Eigenvalues --- 0.49288 0.51561 0.51884 0.52227 0.53639 Eigenvalues --- 0.54320 0.54599 0.55941 0.56547 0.60094 Eigenvalues --- 0.65273 0.72847 1.27326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.80547869D-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: 1.56345 -0.56921 0.00575 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00148952 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000128 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 3.35998 -0.00002 -0.00001 -0.00004 -0.00004 3.35993 R2 3.18796 -0.00000 -0.00002 -0.00000 -0.00002 3.18793 R3 2.54925 0.00000 -0.00001 0.00000 -0.00001 2.54925 R4 2.59462 -0.00004 -0.00000 -0.00004 -0.00004 2.59458 R5 1.82730 0.00002 -0.00001 0.00001 0.00000 1.82730 R6 2.66695 -0.00004 0.00003 -0.00004 -0.00001 2.66694 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56900 R8 2.49479 0.00000 0.00001 0.00001 0.00002 2.49480 R9 2.55397 -0.00000 0.00000 0.00000 0.00000 2.55397 R10 2.49484 0.00000 -0.00000 0.00000 0.00000 2.49484 R11 2.54455 0.00000 -0.00001 0.00000 -0.00001 2.54453 R12 2.71869 -0.00000 0.00001 0.00000 0.00002 2.71871 R13 2.53557 0.00000 -0.00002 0.00001 -0.00001 2.53556 R14 2.53004 -0.00001 0.00002 -0.00001 0.00001 2.53005 R15 2.19753 -0.00001 0.00000 -0.00000 -0.00000 2.19753 R16 2.04364 0.00000 0.00000 0.00000 0.00000 2.04365 R17 2.04017 0.00000 -0.00000 0.00000 0.00000 2.04017 R18 2.92750 0.00001 -0.00004 0.00002 -0.00002 2.92748 R19 2.05543 0.00001 -0.00000 0.00001 0.00000 2.05543 R20 2.06461 0.00000 -0.00000 0.00000 0.00000 2.06461 R21 2.95221 0.00001 -0.00002 0.00002 -0.00000 2.95221 R22 2.78838 -0.00001 -0.00001 -0.00001 -0.00003 2.78835 R23 2.64024 0.00000 0.00000 0.00000 0.00000 2.64024 R24 2.63683 -0.00000 0.00002 -0.00000 0.00002 2.63685 R25 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R26 2.04761 0.00000 0.00001 0.00000 0.00001 2.04762 R27 2.64295 -0.00002 0.00001 -0.00001 -0.00001 2.64294 R28 2.61275 -0.00001 0.00000 -0.00000 -0.00000 2.61274 R29 2.06031 0.00000 0.00000 0.00000 0.00001 2.06031 R30 2.58596 0.00002 -0.00001 0.00002 0.00002 2.58597 R31 2.61250 -0.00000 0.00000 0.00001 0.00001 2.61251 R32 2.04974 0.00000 0.00001 0.00000 0.00001 2.04974 R33 2.65225 0.00000 0.00000 0.00000 0.00001 2.65226 R34 2.04508 0.00000 -0.00000 0.00000 -0.00000 2.04508 R35 2.77678 -0.00001 0.00000 -0.00001 -0.00000 2.77678 R36 2.64939 -0.00000 0.00001 0.00000 0.00001 2.64940 R37 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R38 2.62056 -0.00001 0.00000 -0.00000 0.00000 2.62056 R39 2.05033 0.00001 -0.00001 0.00000 -0.00000 2.05033 R40 2.64909 -0.00000 -0.00000 -0.00000 -0.00001 2.64908 R41 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05012 R42 2.65044 -0.00001 -0.00000 -0.00000 -0.00001 2.65043 R43 2.70197 0.00001 0.00000 0.00001 0.00001 2.70199 R44 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R45 2.05042 0.00000 -0.00000 0.00000 -0.00000 2.05042 R46 2.04966 0.00000 -0.00000 0.00000 -0.00000 2.04965 A1 1.55095 0.00000 -0.00000 0.00002 0.00001 1.55097 A2 1.90146 -0.00000 0.00002 0.00000 0.00002 1.90148 A3 1.78711 0.00000 -0.00000 0.00000 -0.00000 1.78711 A4 1.78457 -0.00001 0.00000 0.00000 0.00000 1.78458 A5 1.91677 0.00001 0.00000 0.00000 0.00000 1.91678 A6 2.10946 -0.00000 0.00000 0.00000 0.00001 2.10946 A7 2.24884 -0.00000 -0.00000 -0.00001 -0.00001 2.24883 A8 1.95592 -0.00000 0.00002 0.00000 0.00002 1.95594 A9 2.01121 0.00000 -0.00000 0.00000 -0.00000 2.01121 A10 2.15085 -0.00000 -0.00000 -0.00000 -0.00001 2.15084 A11 2.12108 -0.00000 0.00000 0.00000 0.00001 2.12109 A12 1.92500 -0.00000 0.00000 -0.00000 0.00000 1.92500 A13 2.21955 -0.00000 0.00001 -0.00001 0.00000 2.21955 A14 2.13864 0.00001 -0.00001 0.00001 -0.00000 2.13864 A15 1.93040 0.00000 -0.00002 0.00002 0.00000 1.93040 A16 1.88058 0.00000 -0.00001 0.00000 -0.00001 1.88057 A17 1.91738 -0.00001 0.00000 -0.00002 -0.00002 1.91736 A18 1.92874 -0.00001 0.00004 -0.00002 0.00002 1.92876 A19 1.88945 0.00001 0.00000 0.00002 0.00002 1.88948 A20 1.91749 0.00000 -0.00002 -0.00000 -0.00002 1.91747 A21 1.82824 0.00001 -0.00001 0.00004 0.00003 1.82827 A22 1.95422 -0.00000 0.00002 -0.00003 -0.00001 1.95421 A23 1.96009 0.00000 -0.00001 0.00003 0.00003 1.96012 A24 1.90598 -0.00001 0.00007 -0.00002 0.00005 1.90603 A25 1.94487 -0.00001 0.00008 -0.00003 0.00006 1.94493 A26 1.87107 0.00001 -0.00015 -0.00000 -0.00015 1.87093 A27 2.08518 0.00000 0.00004 -0.00002 0.00003 2.08521 A28 2.12488 -0.00001 -0.00001 0.00000 -0.00001 2.12487 A29 2.06831 0.00000 -0.00003 0.00002 -0.00001 2.06830 A30 2.07470 -0.00001 0.00002 -0.00001 0.00000 2.07470 A31 2.13301 0.00001 0.00003 0.00003 0.00006 2.13307 A32 2.07364 -0.00000 -0.00005 -0.00002 -0.00007 2.07358 A33 2.06664 -0.00000 -0.00000 -0.00000 -0.00001 2.06663 A34 2.09099 -0.00001 0.00002 -0.00000 0.00001 2.09100 A35 2.12457 0.00001 -0.00002 0.00001 -0.00001 2.12456 A36 2.07088 0.00000 0.00001 0.00000 0.00002 2.07089 A37 2.06565 0.00001 -0.00002 0.00001 -0.00001 2.06564 A38 2.14559 -0.00001 0.00000 -0.00002 -0.00001 2.14558 A39 2.09078 -0.00000 -0.00002 0.00000 -0.00002 2.09076 A40 2.05345 0.00000 -0.00002 0.00001 -0.00001 2.05344 A41 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A42 2.13302 -0.00001 0.00002 -0.00002 0.00000 2.13302 A43 2.22211 0.00001 0.00002 0.00006 0.00008 2.22219 A44 2.04754 -0.00000 -0.00002 -0.00002 -0.00004 2.04751 A45 2.01352 -0.00001 -0.00000 -0.00004 -0.00004 2.01348 A46 1.96776 0.00000 -0.00000 -0.00000 -0.00001 1.96775 A47 2.19505 0.00001 -0.00001 0.00004 0.00002 2.19507 A48 2.11896 -0.00001 0.00002 -0.00004 -0.00002 2.11894 A49 1.95058 -0.00001 0.00002 -0.00001 0.00001 1.95059 A50 2.10181 0.00000 -0.00004 0.00001 -0.00003 2.10178 A51 2.23068 0.00000 0.00002 0.00001 0.00003 2.23071 A52 1.99948 0.00000 -0.00003 0.00000 -0.00003 1.99944 A53 2.09741 -0.00001 -0.00001 -0.00001 -0.00002 2.09739 A54 2.18622 0.00000 0.00005 0.00001 0.00006 2.18627 A55 2.12152 -0.00000 0.00003 -0.00001 0.00002 2.12155 A56 2.07920 0.00000 -0.00001 0.00001 -0.00001 2.07920 A57 2.08246 -0.00000 -0.00002 0.00000 -0.00002 2.08244 A58 2.10415 -0.00000 0.00001 -0.00000 0.00001 2.10415 A59 2.10759 -0.00000 0.00003 -0.00001 0.00003 2.10762 A60 2.07139 0.00000 -0.00004 0.00001 -0.00003 2.07136 A61 2.08791 0.00000 0.00001 0.00000 0.00001 2.08792 A62 2.10171 -0.00000 -0.00001 0.00000 -0.00001 2.10171 A63 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A64 2.09962 -0.00000 -0.00001 -0.00000 -0.00001 2.09961 A65 2.09096 0.00000 0.00000 0.00000 0.00001 2.09097 A66 2.09261 -0.00000 0.00000 -0.00000 0.00000 2.09261 A67 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A68 2.09317 -0.00000 0.00001 -0.00000 0.00000 2.09318 A69 2.10279 -0.00000 -0.00001 -0.00000 -0.00001 2.10278 A70 2.10500 -0.00000 0.00001 -0.00000 0.00001 2.10501 A71 2.07863 0.00000 -0.00000 0.00000 0.00000 2.07863 A72 2.09955 0.00000 -0.00001 -0.00000 -0.00001 2.09954 A73 3.14147 0.00000 0.00000 0.00000 0.00001 3.14148 A74 3.14152 -0.00000 0.00001 -0.00002 -0.00001 3.14151 D1 -0.00764 0.00000 -0.00003 0.00021 0.00018 -0.00746 D2 3.07700 0.00000 0.00007 0.00013 0.00020 3.07720 D3 0.00073 -0.00000 0.00005 -0.00020 -0.00014 0.00058 D4 3.12764 -0.00000 0.00019 -0.00005 0.00013 3.12777 D5 -2.88127 0.00000 0.00043 0.00032 0.00075 -2.88051 D6 -0.81779 0.00000 0.00052 0.00031 0.00083 -0.81696 D7 1.28844 0.00001 0.00034 0.00031 0.00065 1.28910 D8 0.00367 -0.00000 0.00008 -0.00016 -0.00007 0.00359 D9 3.13627 -0.00000 0.00002 -0.00008 -0.00006 3.13621 D10 -0.01121 0.00001 -0.00009 0.00024 0.00015 -0.01106 D11 3.12995 0.00000 -0.00002 0.00003 0.00001 3.12995 D12 -0.01196 0.00000 -0.00002 0.00015 0.00013 -0.01183 D13 -3.02856 0.00001 -0.00004 0.00019 0.00014 -3.02842 D14 0.00512 -0.00000 -0.00004 0.00000 -0.00004 0.00508 D15 -3.12764 -0.00000 0.00002 -0.00007 -0.00005 -3.12770 D16 0.01537 -0.00001 0.00007 -0.00026 -0.00019 0.01518 D17 -3.12581 -0.00000 0.00001 -0.00006 -0.00005 -3.12586 D18 3.01912 -0.00001 0.00010 -0.00030 -0.00020 3.01892 D19 -0.12207 -0.00000 0.00004 -0.00010 -0.00006 -0.12213 D20 1.75217 -0.00000 -0.00001 -0.00006 -0.00007 1.75210 D21 -0.35769 -0.00000 -0.00003 -0.00006 -0.00009 -0.35778 D22 -2.44625 0.00000 -0.00001 -0.00004 -0.00005 -2.44630 D23 -1.23825 -0.00000 -0.00004 -0.00002 -0.00006 -1.23831 D24 2.93508 0.00000 -0.00007 -0.00001 -0.00008 2.93500 D25 0.84652 0.00000 -0.00004 0.00000 -0.00004 0.84648 D26 0.01267 -0.00000 -0.00001 -0.00016 -0.00016 0.01251 D27 -3.07478 -0.00000 -0.00010 -0.00009 -0.00018 -3.07496 D28 -0.01235 0.00000 0.00005 0.00000 0.00005 -0.01229 D29 -3.14089 0.00000 -0.00007 0.00006 -0.00001 -3.14090 D30 1.20765 -0.00000 -0.00001 0.00009 0.00008 1.20773 D31 -0.88830 -0.00000 -0.00006 0.00011 0.00005 -0.88826 D32 -2.95205 -0.00000 0.00002 0.00014 0.00017 -2.95188 D33 -2.99454 -0.00000 -0.00001 0.00010 0.00009 -2.99446 D34 1.19269 0.00000 -0.00007 0.00012 0.00005 1.19274 D35 -0.87106 0.00000 0.00002 0.00015 0.00017 -0.87089 D36 -0.89388 0.00000 -0.00001 0.00010 0.00009 -0.89379 D37 -2.98983 0.00000 -0.00006 0.00012 0.00006 -2.98978 D38 1.22961 0.00000 0.00003 0.00015 0.00017 1.22978 D39 -0.08416 -0.00000 0.00014 -0.00003 0.00011 -0.08405 D40 -3.11893 -0.00000 0.00008 -0.00005 0.00003 -3.11890 D41 1.93249 0.00000 0.00018 -0.00001 0.00018 1.93267 D42 -1.10228 0.00001 0.00012 -0.00003 0.00010 -1.10218 D43 -2.24131 -0.00001 0.00024 -0.00005 0.00018 -2.24112 D44 1.00711 -0.00001 0.00018 -0.00007 0.00011 1.00721 D45 0.13773 0.00000 -0.00047 -0.00005 -0.00052 0.13720 D46 -3.00789 -0.00000 -0.00033 -0.00006 -0.00040 -3.00829 D47 -1.90733 -0.00001 -0.00051 -0.00011 -0.00062 -1.90795 D48 1.23023 -0.00001 -0.00037 -0.00012 -0.00049 1.22974 D49 2.29126 0.00000 -0.00055 -0.00006 -0.00062 2.29064 D50 -0.85436 0.00000 -0.00041 -0.00008 -0.00049 -0.85485 D51 -3.06457 0.00000 -0.00008 -0.00002 -0.00010 -3.06467 D52 0.01114 -0.00000 -0.00006 -0.00006 -0.00013 0.01101 D53 -0.02634 -0.00000 -0.00002 -0.00000 -0.00002 -0.02636 D54 3.04938 -0.00000 -0.00001 -0.00004 -0.00005 3.04932 D55 0.02141 0.00000 0.00010 0.00005 0.00016 0.02156 D56 3.11008 0.00000 0.00016 0.00005 0.00021 3.11029 D57 -3.01436 0.00000 0.00004 0.00004 0.00008 -3.01428 D58 0.07431 0.00000 0.00009 0.00004 0.00013 0.07444 D59 3.13713 -0.00000 -0.00002 -0.00003 -0.00005 3.13708 D60 -0.05232 0.00000 -0.00007 -0.00002 -0.00009 -0.05242 D61 0.05915 0.00000 -0.00004 0.00001 -0.00003 0.05912 D62 -3.13030 0.00000 -0.00009 0.00002 -0.00007 -3.13037 D63 -3.10524 0.00000 0.00005 0.00001 0.00006 -3.10517 D64 0.08458 0.00000 0.00011 0.00004 0.00015 0.08473 D65 0.08487 -0.00000 0.00010 0.00001 0.00011 0.08498 D66 -3.00850 0.00000 0.00016 0.00003 0.00020 -3.00830 D67 -0.03717 0.00000 -0.00003 0.00003 -0.00000 -0.03718 D68 3.05385 0.00000 -0.00010 0.00000 -0.00009 3.05376 D69 3.04540 -0.00000 -0.00001 -0.00005 -0.00007 3.04534 D70 -0.04203 -0.00000 -0.00007 -0.00005 -0.00012 -0.04214 D71 0.06687 0.00000 0.00010 0.00012 0.00021 0.06708 D72 -3.13627 0.00000 0.00020 0.00003 0.00023 -3.13603 D73 -3.07076 0.00000 -0.00004 0.00013 0.00009 -3.07068 D74 0.00928 0.00000 0.00006 0.00005 0.00011 0.00939 D75 0.00641 0.00000 -0.00007 0.00016 0.00009 0.00650 D76 3.13419 0.00000 0.00005 0.00010 0.00015 3.13434 D77 -3.11916 -0.00000 -0.00022 0.00000 -0.00021 -3.11937 D78 0.00862 -0.00000 -0.00009 -0.00005 -0.00015 0.00847 D79 -2.99916 -0.00000 -0.00180 0.00003 -0.00177 -3.00093 D80 0.13997 -0.00000 -0.00178 0.00004 -0.00174 0.13824 D81 0.15696 -0.00000 -0.00193 0.00009 -0.00184 0.15512 D82 -2.98709 0.00000 -0.00191 0.00010 -0.00180 -2.98889 D83 -3.13965 0.00000 -0.00003 0.00001 -0.00002 -3.13967 D84 0.01356 0.00000 -0.00017 0.00002 -0.00015 0.01341 D85 0.00440 -0.00000 -0.00005 -0.00000 -0.00005 0.00435 D86 -3.12557 -0.00000 -0.00019 0.00000 -0.00018 -3.12575 D87 3.13989 -0.00000 0.00004 -0.00001 0.00003 3.13992 D88 0.00020 -0.00000 0.00001 -0.00001 -0.00001 0.00019 D89 -0.00410 0.00000 0.00006 0.00000 0.00006 -0.00404 D90 3.13939 -0.00000 0.00003 -0.00000 0.00003 3.13942 D91 -0.00171 0.00000 0.00001 0.00000 0.00001 -0.00170 D92 -3.13932 -0.00000 -0.00003 0.00000 -0.00003 -3.13936 D93 3.12849 0.00000 0.00014 -0.00000 0.00014 3.12863 D94 -0.00912 0.00000 0.00010 -0.00000 0.00010 -0.00902 D95 -0.00132 0.00000 0.00003 -0.00000 0.00003 -0.00129 D96 -3.14107 0.00000 0.00002 -0.00000 0.00002 -3.14105 D97 3.13631 0.00000 0.00007 -0.00000 0.00007 3.13638 D98 -0.00344 0.00000 0.00006 -0.00000 0.00006 -0.00338 D99 0.00162 -0.00000 -0.00003 0.00000 -0.00003 0.00159 D100 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D101 3.14137 -0.00000 -0.00001 0.00000 -0.00001 3.14135 D102 -0.00174 -0.00000 0.00001 0.00000 0.00001 -0.00172 D103 0.00112 -0.00000 -0.00002 -0.00000 -0.00002 0.00110 D104 3.14079 0.00000 0.00001 0.00000 0.00001 3.14080 D105 -3.13895 -0.00000 -0.00005 -0.00000 -0.00005 -3.13900 D106 0.00072 0.00000 -0.00002 0.00000 -0.00001 0.00070 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.008697 0.000006 NO RMS Displacement 0.001490 0.000004 NO Predicted change in Energy=-1.902745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183373 5.332308 7.762381 2 9 0 -0.081413 7.401054 1.262573 3 9 0 2.968276 10.137757 4.855552 4 8 0 2.681361 5.906239 5.076256 5 1 0 1.732251 5.731157 5.016615 6 7 0 4.848709 6.197203 1.561267 7 7 0 4.819721 8.211461 2.592434 8 7 0 4.677552 7.212969 3.492080 9 7 0 1.863357 7.713550 8.779001 10 7 0 -0.056321 9.157205 15.988312 11 6 0 4.921821 7.550464 1.454179 12 6 0 4.685951 6.024116 2.859904 13 6 0 4.392360 7.498777 4.872940 14 6 0 2.885244 7.299507 5.170903 15 6 0 2.044223 8.086260 4.115301 16 6 0 1.299308 7.381648 3.166267 17 6 0 0.630697 8.091045 2.177243 18 6 0 0.634216 9.489254 2.145037 19 6 0 1.406867 10.171683 3.066393 20 6 0 2.111736 9.476065 4.010798 21 6 0 2.523571 7.829461 6.499638 22 6 0 2.179120 7.105034 7.625608 23 6 0 1.766776 5.490393 9.389454 24 6 0 1.640812 6.836603 9.765890 25 6 0 1.280218 7.311836 11.108756 26 6 0 1.203645 6.436126 12.200945 27 6 0 0.859087 6.906642 13.459098 28 6 0 0.587416 8.270127 13.638664 29 6 0 0.664467 9.155839 12.553897 30 6 0 1.009367 8.674795 11.300906 31 6 0 0.232443 8.759407 14.934430 32 1 0 5.062016 8.063808 0.512711 33 1 0 4.571540 5.087095 3.383794 34 1 0 1.274031 6.298715 3.139719 35 1 0 -0.009253 9.992139 1.422719 36 1 0 2.527035 8.907038 6.623501 37 1 0 1.616608 4.612679 10.004469 38 1 0 1.422629 5.380158 12.081898 39 1 0 0.802534 6.227345 14.303083 40 1 0 0.453059 10.210047 12.699674 41 1 0 1.071638 9.349447 10.453917 42 1 0 4.686159 8.528077 5.066031 43 1 0 4.960792 6.823471 5.516760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.187244 0.000000 3 F 5.670809 5.449738 0.000000 4 O 2.791533 4.940807 4.246973 0.000000 5 H 2.811018 4.491187 4.579501 0.966965 0.000000 6 N 6.804842 5.083757 5.469581 4.139711 4.676424 7 N 6.478287 5.142607 3.501453 4.006994 4.643386 8 N 5.290868 5.258690 3.651721 2.863901 3.632460 9 N 2.608877 7.770230 4.742476 4.200694 4.254718 10 N 9.344089 14.830108 11.577911 11.710537 11.632495 11 C 7.225838 5.009131 4.698911 4.565367 5.116072 12 C 5.547592 5.212982 4.884164 2.990734 3.669001 13 C 4.233448 5.749691 2.998755 2.346281 3.197077 14 C 3.328400 4.907791 2.856923 1.411284 1.952670 15 C 4.572178 3.622968 2.368646 2.466145 2.540907 16 C 5.109366 2.351770 3.638032 2.781179 2.517011 17 C 6.419907 1.349003 4.102029 4.169278 3.852860 18 C 7.157837 2.377277 3.635283 5.061704 4.855403 19 C 6.787844 3.625622 2.374919 4.884455 4.860815 20 C 5.590191 4.082684 1.372992 3.768731 3.896154 21 C 2.818869 5.864838 2.868626 2.397853 2.688573 22 C 1.777999 6.759131 4.182510 2.861565 2.982294 23 C 1.686982 8.550592 6.602868 4.428665 4.379598 24 C 2.563459 8.694312 6.063926 4.892953 4.877087 25 C 3.991546 9.940287 7.066678 6.350588 6.310076 26 C 4.677513 11.055788 8.412539 7.295589 7.238163 27 C 6.056801 12.242720 9.429199 8.636754 8.568529 28 C 6.760810 12.424582 9.289758 9.126194 9.060726 29 C 6.315464 11.451184 8.095444 8.398981 8.347409 30 C 5.007161 10.177443 6.893488 7.014751 6.977097 31 C 8.184707 13.742755 10.534155 10.550895 10.477728 32 H 8.264707 5.239885 5.248360 5.581089 6.067433 33 H 4.993545 5.612839 5.499611 2.666120 3.338035 34 H 4.809351 2.564382 4.533519 2.425859 2.013660 35 H 8.167799 2.597032 4.546561 6.105924 5.839939 36 H 3.767472 6.149108 2.198865 3.379731 3.646914 37 H 2.421992 9.331615 7.672343 5.205217 5.113028 38 H 4.386257 11.108733 8.788849 7.137240 7.080769 39 H 6.744522 13.123027 10.451679 9.421647 9.346072 40 H 7.152845 11.789121 8.237827 9.033527 8.984775 41 H 4.961625 9.466075 5.963251 6.585297 6.564502 42 H 4.873108 6.202114 2.363577 3.300508 4.068265 43 H 3.870457 6.622352 3.923240 2.496230 3.444818 6 7 8 9 10 6 N 0.000000 7 N 2.263047 0.000000 8 N 2.188405 1.351504 0.000000 9 N 7.956590 6.874708 6.010142 0.000000 10 N 15.522905 14.287049 13.503534 7.598912 0.000000 11 C 1.359459 1.320214 2.080051 7.939384 15.446830 12 C 1.320192 2.207694 1.346510 6.771775 14.305960 13 C 3.587413 2.427193 1.438678 4.658250 12.086879 14 C 4.254379 3.349980 2.457296 3.772805 11.363106 15 C 4.237543 3.168310 2.843494 4.682064 12.104859 16 C 4.071509 3.662128 3.398108 5.650760 13.015190 17 C 4.664514 4.211271 4.344749 6.726453 13.869187 18 C 5.379623 4.399020 4.831621 6.976632 13.864464 19 C 5.468836 3.964175 4.430867 6.235760 13.044006 20 C 4.923633 3.308196 3.460359 5.089589 12.176330 21 C 5.697196 4.548019 3.750346 2.375882 9.922383 22 C 6.687832 5.790492 4.831135 1.341758 8.896259 23 C 8.442654 7.932475 6.798448 2.307468 7.766217 24 C 8.832625 7.965812 6.980266 1.338847 6.854488 25 C 10.253345 9.266345 8.340587 2.434991 5.385332 26 C 11.249281 10.418796 9.408286 3.711702 4.830728 27 C 12.568960 11.639311 10.677825 4.854170 3.507126 28 C 12.973787 11.829414 10.990903 5.055109 2.592711 29 C 12.128451 10.834608 10.099313 4.215136 3.509237 30 C 10.758233 9.516877 8.750444 2.830776 4.831169 31 C 14.377632 13.178324 12.372463 6.453139 1.162882 32 H 2.151553 2.098989 3.122239 8.870493 16.336680 33 H 2.151922 3.232570 2.131268 6.583372 14.030565 34 H 3.908982 4.065715 3.541747 5.843849 13.229783 35 H 6.166079 5.278071 5.828566 7.925498 14.589580 36 H 6.193512 4.689321 4.159373 2.551679 9.717819 37 H 9.178500 8.840216 7.651280 3.343361 7.697909 38 H 11.094561 10.469309 9.366893 4.067934 5.631470 39 H 13.368856 12.538493 11.526708 5.818043 3.487364 40 H 12.628887 11.190102 10.564497 4.857274 3.490428 41 H 10.162782 8.783282 8.126150 2.471501 5.651441 42 H 4.212217 2.497352 2.051074 4.734745 11.924057 43 H 4.006332 3.240077 2.081168 4.585691 11.843612 11 12 13 14 15 11 C 0.000000 12 C 2.088405 0.000000 13 C 3.459903 2.512596 0.000000 14 C 4.245547 3.195291 1.549157 0.000000 15 C 3.955909 3.578713 2.536316 1.562240 0.000000 16 C 4.010280 3.661434 3.534603 2.557441 1.397155 17 C 4.385065 4.602532 4.665584 3.830342 2.398781 18 C 4.756023 5.379105 5.052435 4.360962 2.799723 19 C 4.671716 5.291251 4.395589 3.855381 2.419798 20 C 4.259204 4.457251 3.139140 2.584873 1.395362 21 C 5.593398 4.602480 2.499573 1.475532 2.445564 22 C 6.768113 5.492223 3.553962 2.561641 3.647363 23 C 8.784463 7.172270 5.596981 4.724408 5.884912 24 C 8.964327 7.591155 5.652472 4.782969 5.801167 25 C 10.321292 9.016695 6.971784 6.150964 7.077560 26 C 11.426267 9.977538 8.062058 7.279745 8.295008 27 C 12.690090 11.303391 9.303587 8.541301 9.492238 28 C 12.952477 11.748371 9.586996 8.827519 9.635898 29 C 11.996084 10.952330 8.697134 7.930096 8.617287 30 C 10.655020 9.580912 7.358423 6.556467 7.283558 31 C 14.323721 13.157117 10.960277 10.222285 10.990415 32 H 1.081452 3.132264 4.447392 5.198196 4.699599 33 H 3.148698 1.079611 2.840048 3.306375 3.989665 34 H 4.208835 3.434370 3.764065 2.779083 2.177217 35 H 5.502568 6.313132 6.123322 5.447684 3.885760 36 H 5.856379 5.209301 2.920119 2.196021 2.682881 37 H 9.626135 7.903026 6.508990 5.673785 6.850615 38 H 11.397499 9.803526 8.079414 7.320177 8.436589 39 H 13.557784 12.085883 10.170102 9.427826 10.430161 40 H 12.389688 11.500455 9.172068 8.430253 8.985195 41 H 9.952665 9.043789 6.752738 5.949929 6.536024 42 H 3.749232 3.337187 1.087685 2.182585 2.842343 43 H 4.127300 2.788080 1.092547 2.157343 3.473485 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 2.434597 1.398584 0.000000 19 C 2.793894 2.392088 1.382605 0.000000 20 C 2.399969 2.733803 2.379979 1.368439 0.000000 21 C 3.579206 4.725939 5.028631 4.303512 3.012514 22 C 4.553713 5.749306 6.173159 5.548618 4.323562 23 C 6.520998 7.750487 8.351955 7.875603 6.703322 24 C 6.630891 7.757675 8.131862 7.487373 6.348985 25 C 7.942818 8.988936 9.246984 8.536649 7.467016 26 C 9.084524 10.175541 10.524596 9.870955 8.783187 27 C 10.313185 11.346155 11.607257 10.907286 9.871243 28 C 10.534101 11.462902 11.558197 10.773130 9.822100 29 C 9.574882 10.431198 10.414242 9.570572 8.670737 30 C 8.241883 9.150157 9.199674 8.378896 7.416396 31 C 11.896473 12.780890 12.816500 12.009334 11.107254 32 H 4.654532 4.733708 4.929686 4.931991 4.789074 33 H 4.002473 5.099973 6.034571 5.997411 5.070190 34 H 1.083553 2.133702 3.402689 3.875939 3.399424 35 H 3.401023 2.143128 1.090270 2.176992 3.385716 36 H 3.973234 4.902158 4.896772 3.937908 2.706009 37 H 7.384366 8.621863 9.301437 8.892886 7.734454 38 H 9.138361 10.299430 10.781812 10.209716 9.077113 39 H 11.207491 12.269429 12.589140 11.924187 10.871951 40 H 9.980071 10.735142 10.580771 9.680461 8.876177 41 H 7.552079 8.383397 8.321560 7.440697 6.527758 42 H 4.048971 4.998287 5.086680 4.177769 2.939363 43 H 4.386667 5.613274 6.098703 5.463077 4.173883 21 22 23 24 25 21 C 0.000000 22 C 1.382479 0.000000 23 C 3.794076 2.426570 0.000000 24 C 3.526106 2.223204 1.403514 0.000000 25 C 4.801857 3.603208 2.551547 1.469409 0.000000 26 C 6.015687 4.725749 3.019273 2.506191 1.402002 27 C 7.214997 5.984267 4.403596 3.775684 2.421908 28 C 7.410032 6.328334 5.212830 4.261809 2.792621 29 C 6.470672 5.548694 4.966314 3.755674 2.422381 30 C 5.104858 4.164167 3.790479 2.476680 1.402833 31 C 8.789755 7.742441 6.617204 5.691616 4.222450 32 H 6.507066 7.734574 9.812116 9.941427 11.275798 33 H 4.628523 5.271502 6.640580 7.237478 8.686616 34 H 3.897896 4.646778 6.321026 6.658077 8.033182 35 H 6.071860 7.183327 9.321419 9.071307 10.132426 36 H 1.084678 2.091048 4.461160 3.866096 4.921051 37 H 4.842944 3.491021 1.082209 2.236816 2.935653 38 H 6.194577 4.837974 2.716587 2.744582 2.167640 39 H 8.149999 6.874154 5.061285 4.654033 3.407055 40 H 6.956627 6.194073 5.912575 4.625794 3.408056 41 H 4.478257 3.776670 4.063077 2.666782 2.150391 42 H 2.687021 3.855091 6.036746 5.850119 7.042315 43 H 2.813914 3.502031 5.193900 5.392360 6.712343 26 27 28 29 30 26 C 0.000000 27 C 1.386742 0.000000 28 C 2.410464 1.401835 0.000000 29 C 2.795018 2.432314 1.402548 0.000000 30 C 2.420631 2.794055 2.409753 1.385766 0.000000 31 C 3.716559 2.449904 1.429829 2.451681 3.716621 32 H 12.415764 13.660621 13.869219 12.865501 11.540468 33 H 9.534398 10.890583 11.452829 10.766182 9.393685 34 H 9.062542 10.345595 10.704474 9.857052 8.504162 35 H 11.414311 12.455871 12.351139 11.182863 10.017562 36 H 6.242168 7.314986 7.306182 6.220986 4.922943 37 H 2.884442 4.215515 5.257713 5.295891 4.307003 38 H 1.084986 2.131762 3.387185 3.879866 3.411065 39 H 2.150223 1.084874 2.158862 3.413911 3.878899 40 H 3.880025 3.413806 2.159408 1.085034 2.150124 41 H 3.399555 3.878606 3.397354 2.147834 1.084631 42 H 8.210430 9.365847 9.505591 8.522689 7.239750 43 H 7.677534 8.939331 9.337267 8.568527 7.245516 31 32 33 34 35 31 C 0.000000 32 H 15.224802 0.000000 33 H 12.873649 4.164673 0.000000 34 H 12.093599 4.936147 3.521528 0.000000 35 H 13.569981 5.501304 6.992062 4.270396 0.000000 36 H 8.623137 6.669251 5.409959 4.528808 5.887132 37 H 6.589066 10.671204 7.265674 7.077067 10.258091 38 H 4.579608 12.421481 9.255190 8.990462 11.702083 39 H 2.671131 14.549575 11.607602 11.173545 13.443825 40 H 2.673418 13.204957 11.401410 10.361721 11.288531 41 H 4.596454 10.789048 8.966805 7.927511 9.118328 42 H 10.829330 4.592335 3.831895 4.508143 6.120792 43 H 10.714367 5.156470 2.777780 4.417907 7.176557 36 37 38 39 40 36 H 0.000000 37 H 5.540879 0.000000 38 H 6.591866 2.223143 0.000000 39 H 8.314484 4.663469 2.456808 0.000000 40 H 6.551267 6.320484 4.964831 4.307548 0.000000 41 H 4.121407 4.789151 4.304506 4.963468 2.483284 42 H 2.689078 7.010039 8.353587 10.281003 8.889357 43 H 3.389587 6.017533 7.596235 9.738888 9.131419 41 42 43 41 H 0.000000 42 H 6.539780 0.000000 43 H 6.773596 1.784450 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396757 0.0578295 0.0550007 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3595336068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3147489679 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.001923 -0.001141 0.000689 Rot= 1.000000 0.000020 -0.000006 -0.000072 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3208 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3189 1055. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810538 A.U. after 8 cycles NFock= 8 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 -0.000004504 0.000024019 -0.000012441 2 9 -0.000001474 0.000002359 -0.000001599 3 9 -0.000015737 -0.000011502 -0.000020211 4 8 0.000023590 0.000033762 0.000013599 5 1 -0.000018327 -0.000002859 -0.000000693 6 7 0.000002620 0.000003151 0.000001415 7 7 -0.000009774 0.000007545 0.000001905 8 7 0.000022877 0.000002421 0.000001445 9 7 -0.000004462 0.000000186 0.000013928 10 7 0.000001457 -0.000004956 -0.000009837 11 6 -0.000002314 -0.000008428 0.000007098 12 6 -0.000015583 0.000000389 0.000000742 13 6 0.000002892 0.000012220 -0.000009019 14 6 -0.000018516 -0.000051956 0.000006617 15 6 -0.000011716 0.000026428 -0.000020588 16 6 -0.000002359 -0.000018209 0.000006182 17 6 0.000004894 0.000020643 0.000012893 18 6 0.000001337 -0.000017164 -0.000003066 19 6 -0.000017077 0.000005278 -0.000019515 20 6 0.000029627 0.000001322 0.000040049 21 6 0.000011226 -0.000002619 0.000002878 22 6 0.000003146 -0.000027625 -0.000003399 23 6 0.000003194 -0.000007366 0.000007788 24 6 -0.000000347 0.000008399 -0.000015007 25 6 0.000002646 0.000001451 -0.000004040 26 6 -0.000002637 0.000004498 0.000007959 27 6 0.000002827 -0.000000300 -0.000011994 28 6 0.000000474 -0.000000903 -0.000006969 29 6 0.000001824 -0.000009075 0.000001774 30 6 -0.000001560 0.000002275 0.000001357 31 6 -0.000000459 0.000006615 0.000017599 32 1 0.000000539 0.000000757 -0.000000644 33 1 0.000002236 -0.000005692 -0.000003260 34 1 0.000001742 -0.000000083 -0.000009428 35 1 0.000000622 0.000006786 0.000000178 36 1 0.000002004 0.000000364 0.000003969 37 1 0.000001731 -0.000000489 0.000000092 38 1 0.000002072 -0.000004461 -0.000001901 39 1 0.000000276 -0.000002460 0.000002847 40 1 -0.000000567 0.000002228 0.000001205 41 1 0.000000848 0.000000152 -0.000000184 42 1 -0.000002438 0.000006451 0.000004825 43 1 0.000003150 -0.000003553 -0.000004546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051956 RMS 0.000011394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031795 RMS 0.000005657 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= -2.09D-08 DEPred=-1.90D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.17D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00021 0.00268 0.00548 0.00645 0.01123 Eigenvalues --- 0.01303 0.01498 0.01564 0.01674 0.01795 Eigenvalues --- 0.01823 0.01842 0.02015 0.02031 0.02062 Eigenvalues --- 0.02071 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02182 0.02195 0.02200 0.02216 0.02236 Eigenvalues --- 0.02272 0.02304 0.02413 0.02450 0.02511 Eigenvalues --- 0.02554 0.03443 0.04540 0.05002 0.05586 Eigenvalues --- 0.05610 0.06268 0.06548 0.07220 0.07761 Eigenvalues --- 0.08003 0.08404 0.09342 0.12424 0.13104 Eigenvalues --- 0.15765 0.15805 0.15859 0.15975 0.16000 Eigenvalues --- 0.16002 0.16006 0.16018 0.16099 0.16142 Eigenvalues --- 0.16276 0.16744 0.20075 0.22046 0.22864 Eigenvalues --- 0.23027 0.23134 0.23666 0.23860 0.23989 Eigenvalues --- 0.24175 0.24268 0.24767 0.24973 0.25001 Eigenvalues --- 0.25096 0.25226 0.25619 0.25895 0.26788 Eigenvalues --- 0.28138 0.29209 0.32942 0.33629 0.34366 Eigenvalues --- 0.34518 0.34904 0.35167 0.35273 0.35307 Eigenvalues --- 0.35359 0.35388 0.35549 0.35562 0.35742 Eigenvalues --- 0.35902 0.36089 0.36379 0.39488 0.40508 Eigenvalues --- 0.41022 0.41290 0.41628 0.42337 0.42453 Eigenvalues --- 0.43623 0.44657 0.45192 0.45564 0.45918 Eigenvalues --- 0.46409 0.46604 0.46833 0.47642 0.48413 Eigenvalues --- 0.49038 0.51510 0.52208 0.52392 0.53491 Eigenvalues --- 0.54240 0.54786 0.55445 0.56624 0.60056 Eigenvalues --- 0.62518 0.70121 1.26834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.68203566D-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: 1.60413 -0.72368 0.11955 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066486 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35993 -0.00002 -0.00003 -0.00005 -0.00008 3.35985 R2 3.18793 0.00000 -0.00001 0.00000 -0.00001 3.18793 R3 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R4 2.59458 -0.00003 -0.00003 -0.00004 -0.00007 2.59451 R5 1.82730 0.00002 0.00000 0.00001 0.00001 1.82731 R6 2.66694 -0.00003 -0.00001 -0.00003 -0.00005 2.66689 R7 2.56900 -0.00000 -0.00000 -0.00000 -0.00000 2.56900 R8 2.49480 -0.00001 0.00001 0.00000 0.00001 2.49481 R9 2.55397 -0.00000 0.00000 0.00000 0.00000 2.55398 R10 2.49484 0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54453 0.00000 -0.00000 0.00000 -0.00000 2.54453 R12 2.71871 -0.00001 0.00001 -0.00000 0.00000 2.71871 R13 2.53556 0.00000 -0.00000 0.00001 0.00001 2.53556 R14 2.53005 -0.00002 0.00000 -0.00001 -0.00000 2.53005 R15 2.19753 -0.00001 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 R17 2.04017 0.00000 0.00000 0.00000 0.00000 2.04017 R18 2.92748 0.00001 -0.00000 0.00002 0.00001 2.92750 R19 2.05543 0.00001 0.00000 0.00001 0.00001 2.05544 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06462 R21 2.95221 0.00002 0.00000 0.00003 0.00004 2.95224 R22 2.78835 -0.00001 -0.00001 -0.00003 -0.00004 2.78831 R23 2.64024 0.00001 0.00000 0.00000 0.00000 2.64024 R24 2.63685 -0.00000 0.00001 -0.00000 0.00001 2.63686 R25 2.62424 0.00000 0.00000 0.00000 0.00000 2.62425 R26 2.04762 0.00000 0.00000 0.00000 0.00001 2.04762 R27 2.64294 -0.00001 -0.00001 -0.00002 -0.00002 2.64292 R28 2.61274 -0.00001 -0.00000 -0.00001 -0.00001 2.61274 R29 2.06031 0.00000 0.00000 0.00000 0.00001 2.06032 R30 2.58597 0.00002 0.00001 0.00002 0.00003 2.58600 R31 2.61251 -0.00001 0.00000 -0.00001 -0.00000 2.61250 R32 2.04974 0.00000 0.00000 0.00000 0.00001 2.04975 R33 2.65226 0.00000 0.00000 0.00001 0.00001 2.65227 R34 2.04508 0.00000 -0.00000 0.00000 0.00000 2.04508 R35 2.77678 -0.00000 -0.00000 -0.00000 -0.00000 2.77678 R36 2.64940 -0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65097 0.00000 -0.00000 -0.00000 -0.00000 2.65097 R38 2.62056 -0.00001 0.00000 -0.00000 -0.00000 2.62056 R39 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R40 2.64908 0.00000 -0.00000 -0.00000 -0.00001 2.64908 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.65043 -0.00000 -0.00000 -0.00000 -0.00001 2.65042 R43 2.70199 0.00001 0.00001 0.00001 0.00002 2.70200 R44 2.61872 -0.00000 0.00000 0.00000 0.00001 2.61872 R45 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R46 2.04965 0.00000 0.00000 0.00000 0.00000 2.04966 A1 1.55097 -0.00000 0.00001 0.00001 0.00001 1.55098 A2 1.90148 -0.00000 0.00001 -0.00000 0.00001 1.90148 A3 1.78711 -0.00000 0.00000 -0.00000 -0.00000 1.78710 A4 1.78458 -0.00001 0.00000 -0.00000 -0.00000 1.78457 A5 1.91678 0.00001 0.00000 -0.00000 0.00000 1.91678 A6 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10947 A7 2.24883 -0.00001 -0.00001 -0.00003 -0.00003 2.24879 A8 1.95594 -0.00001 0.00001 -0.00001 -0.00000 1.95594 A9 2.01121 0.00001 -0.00000 0.00000 0.00000 2.01122 A10 2.15084 -0.00000 -0.00000 -0.00001 -0.00001 2.15083 A11 2.12109 -0.00000 0.00000 0.00000 0.00001 2.12110 A12 1.92500 -0.00000 -0.00000 -0.00000 -0.00000 1.92499 A13 2.21955 -0.00000 -0.00000 -0.00001 -0.00001 2.21953 A14 2.13864 0.00001 0.00000 0.00001 0.00001 2.13866 A15 1.93040 -0.00001 0.00001 -0.00001 -0.00001 1.93040 A16 1.88057 0.00001 -0.00000 0.00002 0.00002 1.88059 A17 1.91736 -0.00000 -0.00001 -0.00002 -0.00003 1.91733 A18 1.92876 -0.00000 0.00000 -0.00000 0.00000 1.92876 A19 1.88948 0.00001 0.00001 0.00001 0.00002 1.88950 A20 1.91747 0.00000 -0.00001 0.00000 -0.00001 1.91747 A21 1.82827 0.00001 0.00002 0.00002 0.00004 1.82831 A22 1.95421 0.00000 -0.00001 0.00004 0.00003 1.95424 A23 1.96012 -0.00001 0.00002 -0.00005 -0.00003 1.96009 A24 1.90603 -0.00001 0.00002 -0.00003 -0.00001 1.90602 A25 1.94493 -0.00001 0.00002 -0.00003 -0.00002 1.94491 A26 1.87093 0.00001 -0.00006 0.00004 -0.00002 1.87091 A27 2.08521 0.00000 0.00001 -0.00001 -0.00000 2.08521 A28 2.12487 -0.00000 -0.00000 -0.00001 -0.00001 2.12486 A29 2.06830 0.00000 -0.00000 0.00001 0.00001 2.06831 A30 2.07470 -0.00001 -0.00000 -0.00001 -0.00001 2.07469 A31 2.13307 0.00001 0.00003 0.00003 0.00006 2.13313 A32 2.07358 -0.00000 -0.00003 -0.00002 -0.00005 2.07353 A33 2.06663 -0.00000 -0.00000 -0.00000 -0.00001 2.06663 A34 2.09100 -0.00001 0.00000 -0.00000 0.00000 2.09100 A35 2.12456 0.00001 -0.00000 0.00001 0.00001 2.12457 A36 2.07089 -0.00000 0.00001 -0.00000 0.00000 2.07090 A37 2.06564 0.00001 0.00000 0.00002 0.00002 2.06566 A38 2.14558 -0.00001 -0.00001 -0.00001 -0.00002 2.14555 A39 2.09076 0.00000 -0.00001 0.00001 0.00001 2.09076 A40 2.05344 0.00001 -0.00000 0.00002 0.00001 2.05345 A41 2.09552 -0.00000 0.00001 0.00000 0.00001 2.09552 A42 2.13302 -0.00000 -0.00000 -0.00002 -0.00002 2.13300 A43 2.22219 -0.00001 0.00004 -0.00003 0.00001 2.22221 A44 2.04751 0.00001 -0.00002 0.00003 0.00001 2.04752 A45 2.01348 0.00000 -0.00003 0.00000 -0.00003 2.01345 A46 1.96775 0.00001 -0.00000 0.00001 0.00001 1.96776 A47 2.19507 -0.00001 0.00002 -0.00001 0.00001 2.19508 A48 2.11894 -0.00000 -0.00001 -0.00000 -0.00001 2.11893 A49 1.95059 -0.00001 0.00000 -0.00001 -0.00001 1.95058 A50 2.10178 0.00000 -0.00001 0.00000 -0.00001 2.10177 A51 2.23071 0.00000 0.00001 0.00000 0.00002 2.23073 A52 1.99944 0.00000 -0.00001 0.00000 -0.00001 1.99943 A53 2.09739 -0.00000 -0.00001 -0.00000 -0.00001 2.09738 A54 2.18627 0.00000 0.00002 0.00000 0.00003 2.18630 A55 2.12155 -0.00000 0.00001 -0.00001 0.00000 2.12155 A56 2.07920 0.00000 -0.00000 0.00001 0.00001 2.07920 A57 2.08244 -0.00000 -0.00001 0.00000 -0.00001 2.08243 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.10762 -0.00000 0.00001 -0.00001 0.00000 2.10762 A60 2.07136 0.00000 -0.00001 0.00001 -0.00000 2.07135 A61 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A62 2.10171 -0.00000 -0.00000 0.00000 -0.00000 2.10171 A63 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A64 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A65 2.09097 0.00000 0.00000 0.00000 0.00001 2.09097 A66 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09260 A67 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A68 2.09318 -0.00000 0.00000 -0.00000 0.00000 2.09318 A69 2.10278 -0.00000 -0.00000 -0.00000 -0.00000 2.10278 A70 2.10501 -0.00000 0.00000 -0.00000 0.00000 2.10502 A71 2.07863 0.00000 0.00000 0.00000 0.00000 2.07863 A72 2.09954 0.00000 -0.00000 -0.00000 -0.00001 2.09953 A73 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 A74 3.14151 -0.00000 -0.00001 -0.00001 -0.00002 3.14149 D1 -0.00746 -0.00000 0.00011 -0.00014 -0.00002 -0.00749 D2 3.07720 -0.00000 0.00011 -0.00005 0.00006 3.07726 D3 0.00058 0.00000 -0.00010 0.00014 0.00004 0.00062 D4 3.12777 0.00000 0.00004 0.00005 0.00008 3.12785 D5 -2.88051 -0.00000 0.00036 0.00013 0.00049 -2.88002 D6 -0.81696 -0.00000 0.00039 0.00013 0.00052 -0.81644 D7 1.28910 0.00000 0.00032 0.00018 0.00050 1.28959 D8 0.00359 0.00000 -0.00006 0.00014 0.00007 0.00367 D9 3.13621 0.00000 -0.00004 0.00006 0.00002 3.13623 D10 -0.01106 -0.00000 0.00011 -0.00024 -0.00013 -0.01118 D11 3.12995 0.00000 0.00001 0.00001 0.00002 3.12997 D12 -0.01183 -0.00000 0.00008 -0.00017 -0.00009 -0.01192 D13 -3.02842 0.00000 0.00010 0.00005 0.00015 -3.02827 D14 0.00508 0.00000 -0.00001 0.00002 0.00001 0.00509 D15 -3.12770 0.00000 -0.00004 0.00010 0.00006 -3.12764 D16 0.01518 0.00000 -0.00013 0.00027 0.00014 0.01532 D17 -3.12586 0.00000 -0.00003 0.00004 0.00000 -3.12586 D18 3.01892 -0.00000 -0.00014 0.00003 -0.00011 3.01880 D19 -0.12213 -0.00000 -0.00005 -0.00021 -0.00025 -0.12238 D20 1.75210 -0.00000 -0.00004 -0.00014 -0.00018 1.75192 D21 -0.35778 -0.00000 -0.00005 -0.00014 -0.00019 -0.35797 D22 -2.44630 -0.00000 -0.00003 -0.00015 -0.00018 -2.44647 D23 -1.23831 0.00000 -0.00003 0.00013 0.00010 -1.23821 D24 2.93500 0.00000 -0.00003 0.00013 0.00009 2.93509 D25 0.84648 0.00000 -0.00002 0.00012 0.00011 0.84658 D26 0.01251 0.00000 -0.00010 0.00009 -0.00000 0.01250 D27 -3.07496 0.00000 -0.00009 0.00001 -0.00008 -3.07505 D28 -0.01229 0.00000 0.00002 0.00002 0.00004 -0.01226 D29 -3.14090 -0.00000 0.00001 -0.00002 -0.00001 -3.14091 D30 1.20773 0.00000 0.00005 -0.00008 -0.00003 1.20770 D31 -0.88826 -0.00000 0.00004 -0.00013 -0.00008 -0.88834 D32 -2.95188 -0.00001 0.00010 -0.00014 -0.00005 -2.95193 D33 -2.99446 0.00000 0.00006 -0.00006 -0.00001 -2.99447 D34 1.19274 -0.00000 0.00005 -0.00011 -0.00006 1.19268 D35 -0.87089 -0.00000 0.00010 -0.00012 -0.00003 -0.87091 D36 -0.89379 0.00001 0.00006 -0.00006 -0.00000 -0.89379 D37 -2.98978 0.00000 0.00005 -0.00010 -0.00006 -2.98983 D38 1.22978 -0.00000 0.00010 -0.00012 -0.00002 1.22976 D39 -0.08405 -0.00000 0.00004 -0.00012 -0.00009 -0.08414 D40 -3.11890 -0.00000 0.00000 -0.00010 -0.00010 -3.11900 D41 1.93267 0.00000 0.00007 -0.00009 -0.00002 1.93264 D42 -1.10218 0.00000 0.00003 -0.00007 -0.00004 -1.10222 D43 -2.24112 -0.00000 0.00006 -0.00012 -0.00006 -2.24118 D44 1.00721 -0.00000 0.00003 -0.00010 -0.00007 1.00714 D45 0.13720 -0.00001 -0.00022 -0.00027 -0.00048 0.13672 D46 -3.00829 -0.00000 -0.00017 -0.00022 -0.00039 -3.00868 D47 -1.90795 -0.00001 -0.00026 -0.00025 -0.00051 -1.90846 D48 1.22974 -0.00001 -0.00022 -0.00020 -0.00042 1.22932 D49 2.29064 0.00000 -0.00026 -0.00022 -0.00048 2.29017 D50 -0.85485 0.00000 -0.00021 -0.00018 -0.00039 -0.85524 D51 -3.06467 0.00000 -0.00004 -0.00001 -0.00005 -3.06472 D52 0.01101 -0.00000 -0.00006 -0.00005 -0.00011 0.01090 D53 -0.02636 -0.00000 -0.00001 -0.00002 -0.00003 -0.02639 D54 3.04932 -0.00000 -0.00003 -0.00007 -0.00010 3.04922 D55 0.02156 0.00000 0.00007 0.00009 0.00017 0.02173 D56 3.11029 -0.00000 0.00009 0.00001 0.00010 3.11039 D57 -3.01428 0.00000 0.00004 0.00011 0.00015 -3.01413 D58 0.07444 -0.00000 0.00006 0.00003 0.00009 0.07453 D59 3.13708 -0.00000 -0.00003 -0.00002 -0.00004 3.13703 D60 -0.05242 0.00000 -0.00004 0.00001 -0.00003 -0.05244 D61 0.05912 0.00000 -0.00001 0.00002 0.00002 0.05914 D62 -3.13037 0.00000 -0.00002 0.00006 0.00003 -3.13034 D63 -3.10517 0.00000 0.00003 0.00002 0.00005 -3.10512 D64 0.08473 0.00000 0.00007 0.00003 0.00009 0.08483 D65 0.08498 -0.00000 0.00004 -0.00001 0.00003 0.08501 D66 -3.00830 -0.00000 0.00008 -0.00001 0.00008 -3.00823 D67 -0.03718 0.00000 0.00000 0.00001 0.00002 -0.03716 D68 3.05376 0.00000 -0.00004 0.00001 -0.00003 3.05373 D69 3.04534 -0.00000 -0.00004 -0.00011 -0.00015 3.04519 D70 -0.04214 0.00000 -0.00006 -0.00002 -0.00008 -0.04222 D71 0.06708 -0.00000 0.00011 -0.00009 0.00002 0.06710 D72 -3.13603 0.00000 0.00010 0.00001 0.00011 -3.13593 D73 -3.07068 -0.00000 0.00006 -0.00013 -0.00007 -3.07074 D74 0.00939 -0.00000 0.00005 -0.00003 0.00002 0.00941 D75 0.00650 -0.00000 0.00007 -0.00012 -0.00005 0.00644 D76 3.13434 -0.00000 0.00008 -0.00009 -0.00001 3.13433 D77 -3.11937 -0.00000 -0.00008 -0.00002 -0.00010 -3.11947 D78 0.00847 0.00000 -0.00007 0.00002 -0.00005 0.00842 D79 -3.00093 0.00000 -0.00069 0.00011 -0.00058 -3.00151 D80 0.13824 0.00000 -0.00067 0.00011 -0.00056 0.13768 D81 0.15512 -0.00000 -0.00070 0.00007 -0.00063 0.15450 D82 -2.98889 -0.00000 -0.00068 0.00007 -0.00061 -2.98950 D83 -3.13967 0.00000 -0.00000 0.00001 0.00000 -3.13967 D84 0.01341 0.00000 -0.00005 0.00002 -0.00004 0.01338 D85 0.00435 -0.00000 -0.00002 0.00000 -0.00002 0.00433 D86 -3.12575 0.00000 -0.00007 0.00001 -0.00006 -3.12581 D87 3.13992 -0.00000 0.00001 -0.00001 0.00000 3.13992 D88 0.00019 -0.00000 -0.00001 -0.00001 -0.00001 0.00018 D89 -0.00404 0.00000 0.00002 -0.00000 0.00002 -0.00402 D90 3.13942 -0.00000 0.00001 -0.00000 0.00001 3.13942 D91 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D92 -3.13936 -0.00000 -0.00001 0.00000 -0.00001 -3.13937 D93 3.12863 -0.00000 0.00005 -0.00001 0.00004 3.12867 D94 -0.00902 -0.00000 0.00004 -0.00001 0.00003 -0.00899 D95 -0.00129 0.00000 0.00001 -0.00000 0.00001 -0.00128 D96 -3.14105 0.00000 0.00001 -0.00000 0.00001 -3.14105 D97 3.13638 0.00000 0.00003 -0.00001 0.00002 3.13640 D98 -0.00338 0.00000 0.00002 -0.00000 0.00002 -0.00336 D99 0.00159 0.00000 -0.00001 0.00000 -0.00001 0.00159 D100 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D101 3.14135 -0.00000 -0.00000 0.00000 -0.00000 3.14135 D102 -0.00172 -0.00000 0.00001 -0.00000 0.00000 -0.00172 D103 0.00110 -0.00000 -0.00001 -0.00000 -0.00001 0.00109 D104 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14081 D105 -3.13900 0.00000 -0.00002 0.00000 -0.00002 -3.13901 D106 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003604 0.000006 NO RMS Displacement 0.000665 0.000004 NO Predicted change in Energy=-1.332568D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183235 5.332316 7.762282 2 9 0 -0.081523 7.400527 1.263008 3 9 0 2.968139 10.137787 4.855521 4 8 0 2.682007 5.906239 5.076432 5 1 0 1.732937 5.731011 5.016488 6 7 0 4.848663 6.197347 1.561151 7 7 0 4.819384 8.211699 2.592126 8 7 0 4.677762 7.213255 3.491914 9 7 0 1.863659 7.713537 8.779021 10 7 0 -0.056462 9.157327 15.988180 11 6 0 4.921357 7.550616 1.453909 12 6 0 4.686221 6.024348 2.859846 13 6 0 4.392698 7.499108 4.872794 14 6 0 2.885660 7.299524 5.170974 15 6 0 2.044328 8.086126 4.115477 16 6 0 1.299444 7.381369 3.166523 17 6 0 0.630514 8.090656 2.177632 18 6 0 0.633658 9.488857 2.145506 19 6 0 1.406283 10.171438 3.066765 20 6 0 2.111525 9.475953 4.011012 21 6 0 2.524087 7.829438 6.499729 22 6 0 2.179418 7.105010 7.625628 23 6 0 1.766515 5.490370 9.389324 24 6 0 1.640780 6.836586 9.765829 25 6 0 1.280147 7.311844 11.108674 26 6 0 1.202560 6.435987 12.200675 27 6 0 0.857983 6.906530 13.458811 28 6 0 0.587313 8.270188 13.638559 29 6 0 0.665369 9.156041 12.553985 30 6 0 1.010276 8.674971 11.301002 31 6 0 0.232327 8.759503 14.934317 32 1 0 5.061191 8.063896 0.512351 33 1 0 4.572209 5.087338 3.383849 34 1 0 1.274438 6.298430 3.139844 35 1 0 -0.010092 9.991632 1.423359 36 1 0 2.527732 8.907007 6.623680 37 1 0 1.616158 4.612637 10.004268 38 1 0 1.420722 5.379863 12.081490 39 1 0 0.800634 6.227113 14.302648 40 1 0 0.454734 10.210387 12.699898 41 1 0 1.073322 9.349742 10.454165 42 1 0 4.686302 8.528485 5.065790 43 1 0 4.961386 6.823962 5.516561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186599 0.000000 3 F 5.670792 5.449696 0.000000 4 O 2.791407 4.940871 4.246959 0.000000 5 H 2.810892 4.490898 4.579444 0.966971 0.000000 6 N 6.804911 5.083627 5.469580 4.139606 4.675957 7 N 6.478476 5.142319 3.501411 4.006907 4.643006 8 N 5.291185 5.258697 3.651728 2.863917 3.632268 9 N 2.608851 7.769953 4.742438 4.200618 4.254898 10 N 9.344108 14.829622 11.577807 11.710467 11.632696 11 C 7.225907 5.008770 4.698880 4.565231 5.115560 12 C 5.547768 5.212978 4.884148 2.990665 3.668656 13 C 4.233894 5.749690 2.998715 2.346308 3.197052 14 C 3.328391 4.907808 2.856930 1.411259 1.952657 15 C 4.571865 3.622965 2.368629 2.466166 2.540739 16 C 5.108885 2.351767 3.638007 2.781230 2.516738 17 C 6.419323 1.349005 4.101990 4.169334 3.852580 18 C 7.157248 2.377269 3.635257 5.061740 4.855137 19 C 6.787389 3.625611 2.374906 4.884481 4.860609 20 C 5.589893 4.082693 1.372955 3.768744 3.896012 21 C 2.818837 5.864846 2.868637 2.397792 2.688739 22 C 1.777958 6.758856 4.182500 2.861477 2.982421 23 C 1.686980 8.549910 6.602859 4.428556 4.379580 24 C 2.563452 8.693810 6.063904 4.892867 4.877195 25 C 3.991545 9.939776 7.066625 6.350502 6.310212 26 C 4.677515 11.054944 8.412602 7.295495 7.238151 27 C 6.056805 12.241909 9.429230 8.636662 8.568559 28 C 6.760820 12.424086 9.289672 9.126117 9.060904 29 C 6.315474 11.451020 8.095241 8.398919 8.347718 30 C 5.007166 10.177306 6.893278 7.014687 6.977410 31 C 8.184726 13.742271 10.534062 10.550827 10.477926 32 H 8.264724 5.239375 5.248334 5.580934 6.066867 33 H 4.993785 5.613024 5.499626 2.666139 3.337857 34 H 4.808974 2.564325 4.533523 2.425992 2.013450 35 H 8.167121 2.597045 4.546533 6.105962 5.839659 36 H 3.767428 6.149350 2.198900 3.379702 3.647152 37 H 2.421985 9.330813 7.672335 5.205094 5.112958 38 H 4.386256 11.107628 8.789025 7.137139 7.080610 39 H 6.744526 13.122017 10.451778 9.421549 9.346019 40 H 7.152856 11.789205 8.237520 9.033475 8.985177 41 H 4.961639 9.466282 5.962899 6.585256 6.564955 42 H 4.873594 6.202064 2.363503 3.300528 4.068250 43 H 3.871227 6.622392 3.923193 2.496296 3.444924 6 7 8 9 10 6 N 0.000000 7 N 2.263047 0.000000 8 N 2.188406 1.351506 0.000000 9 N 7.956553 6.874748 6.010238 0.000000 10 N 15.522915 14.287140 13.503664 7.598905 0.000000 11 C 1.359456 1.320214 2.080052 7.939353 15.446852 12 C 1.320198 2.207694 1.346507 6.771769 14.306004 13 C 3.587403 2.427199 1.438680 4.658394 12.087040 14 C 4.254291 3.349898 2.457298 3.772784 11.363075 15 C 4.237495 3.168171 2.843538 4.681891 12.104621 16 C 4.071374 3.661880 3.398114 5.650558 13.014891 17 C 4.664488 4.211068 4.344812 6.726158 13.868704 18 C 5.379756 4.398966 4.831765 6.976259 13.863831 19 C 5.469027 3.964230 4.431047 6.235411 13.043428 20 C 4.923718 3.308183 3.460468 5.089348 12.175970 21 C 5.697098 4.547953 3.750326 2.375873 9.922360 22 C 6.687795 5.790538 4.831256 1.341762 8.896259 23 C 8.442733 7.932688 6.798759 2.307462 7.766256 24 C 8.832660 7.965958 6.980484 1.338846 6.854496 25 C 10.253370 9.266473 8.340775 2.434979 5.385343 26 C 11.249466 10.419155 9.408703 3.711725 4.830737 27 C 12.569120 11.639632 10.678194 4.854182 3.507136 28 C 12.973803 11.829520 10.991055 5.055099 2.592717 29 C 12.128323 10.834494 10.099250 4.215100 3.509236 30 C 10.758092 9.516746 8.750367 2.830725 4.831173 31 C 14.377648 13.178425 12.372605 6.453135 1.162880 32 H 2.151547 2.098994 3.122243 8.870445 16.336684 33 H 2.151923 3.232577 2.131277 6.583392 14.030629 34 H 3.908653 4.065370 3.541676 5.843803 13.229676 35 H 6.166286 5.278070 5.828746 7.925051 14.588770 36 H 6.193398 4.689196 4.159253 2.551639 9.717745 37 H 9.178595 8.840461 7.651626 3.343362 7.697991 38 H 11.094891 10.469873 9.367521 4.067988 5.631477 39 H 13.369113 12.538950 11.527210 5.818069 3.487375 40 H 12.628649 11.189816 10.564267 4.857222 3.490423 41 H 10.162504 8.782926 8.125854 2.471418 5.651438 42 H 4.212252 2.497415 2.051095 4.734928 11.924255 43 H 4.006323 3.240108 2.081150 4.585947 11.843910 11 12 13 14 15 11 C 0.000000 12 C 2.088406 0.000000 13 C 3.459900 2.512575 0.000000 14 C 4.245430 3.195216 1.549164 0.000000 15 C 3.955756 3.578706 2.536328 1.562259 0.000000 16 C 4.009980 3.661395 3.534606 2.557460 1.397157 17 C 4.384832 4.602587 4.665604 3.830361 2.398778 18 C 4.755990 5.379253 5.052483 4.360980 2.799720 19 C 4.671804 5.291424 4.395653 3.855405 2.419799 20 C 4.259208 4.457333 3.139162 2.584887 1.395367 21 C 5.593294 4.602382 2.499549 1.475511 2.445549 22 C 6.768080 5.492229 3.554156 2.561629 3.647190 23 C 8.784557 7.172440 5.597402 4.724404 5.884606 24 C 8.964376 7.591248 5.652768 4.782963 5.800920 25 C 10.321332 9.016770 6.972032 6.150943 7.077307 26 C 11.426497 9.977797 8.062571 7.279782 8.294695 27 C 12.690293 11.303615 9.304034 8.541321 9.491931 28 C 12.952506 11.748425 9.587187 8.827490 9.635655 29 C 11.995937 10.952218 8.697075 7.930019 8.617114 30 C 10.654856 9.580788 7.358349 6.556384 7.283390 31 C 14.323750 13.157169 10.960453 10.222259 10.990181 32 H 1.081453 3.132266 4.447396 5.198073 4.699412 33 H 3.148699 1.079613 2.840037 3.306362 3.989760 34 H 4.208368 3.434207 3.764078 2.779156 2.177257 35 H 5.502607 6.313335 6.123385 5.447701 3.885756 36 H 5.856259 5.209150 2.919912 2.196013 2.683022 37 H 9.626250 7.903226 6.509448 5.673775 6.850278 38 H 11.397898 9.803957 8.080170 7.320272 8.436238 39 H 13.558101 12.086216 10.170695 9.427877 10.429820 40 H 12.389405 11.500219 9.171813 8.430138 8.985075 41 H 9.952328 9.043505 6.752393 5.949796 6.535942 42 H 3.749288 3.337199 1.087690 2.182596 2.842323 43 H 4.127320 2.788052 1.092549 2.157367 3.473517 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434594 1.398573 0.000000 19 C 2.793895 2.392076 1.382601 0.000000 20 C 2.399983 2.733811 2.379994 1.368455 0.000000 21 C 3.579214 4.725926 5.028583 4.303451 3.012463 22 C 4.553498 5.749023 6.172831 5.548329 4.323359 23 C 6.520527 7.749870 8.351296 7.875082 6.702995 24 C 6.630546 7.757195 8.131307 7.486902 6.348684 25 C 7.942478 8.988441 9.246389 8.536128 7.466683 26 C 9.083999 10.174800 10.523787 9.870330 8.782836 27 C 10.312689 11.345435 11.606447 10.906644 9.870877 28 C 10.533786 11.462414 11.557576 10.772572 9.821749 29 C 9.574756 10.430962 10.413847 9.570127 8.670415 30 C 8.241770 9.149947 9.199313 8.378479 7.416083 31 C 11.896174 12.780412 12.815877 12.008769 11.106903 32 H 4.654161 4.733368 4.929580 4.932050 4.789056 33 H 4.002599 5.100181 6.034819 5.997641 5.070329 34 H 1.083556 2.133674 3.402665 3.875940 3.399456 35 H 3.401026 2.143131 1.090273 2.176977 3.385725 36 H 3.973436 4.902368 4.896949 3.938030 2.706097 37 H 7.383829 8.621156 9.300696 8.892315 7.734103 38 H 9.137689 10.298506 10.780866 10.209049 9.076772 39 H 11.206890 12.268568 12.588207 11.923489 10.871577 40 H 9.980086 10.735094 10.580539 9.680094 8.875871 41 H 7.552175 8.383459 8.321447 7.440412 6.527482 42 H 4.048938 4.998257 5.086678 4.177789 2.939341 43 H 4.386708 5.613325 6.098763 5.463136 4.173901 21 22 23 24 25 21 C 0.000000 22 C 1.382477 0.000000 23 C 3.794063 2.426556 0.000000 24 C 3.526102 2.223205 1.403518 0.000000 25 C 4.801839 3.603203 2.551565 1.469407 0.000000 26 C 6.015724 4.725769 3.019261 2.506191 1.402003 27 C 7.215018 5.984280 4.403597 3.775683 2.421910 28 C 7.410010 6.328331 5.212860 4.261812 2.792626 29 C 6.470605 5.548673 4.966362 3.755677 2.422383 30 C 5.104780 4.164137 3.790527 2.476681 1.402831 31 C 8.789736 7.742444 6.617244 5.691627 4.222463 32 H 6.506962 7.734519 9.812164 9.941446 11.275811 33 H 4.628458 5.271541 6.640789 7.237597 8.686715 34 H 3.898004 4.646700 6.320688 6.657890 8.033012 35 H 6.071794 7.182944 9.320638 9.070640 10.131698 36 H 1.084681 2.091033 4.461126 3.866061 4.920994 37 H 4.842926 3.491004 1.082210 2.236830 2.935700 38 H 6.194666 4.838022 2.716532 2.744586 2.167645 39 H 8.150048 6.874179 5.061272 4.654033 3.407059 40 H 6.956525 6.194038 5.912633 4.625797 3.408057 41 H 4.478126 3.776624 4.063146 2.666790 2.150392 42 H 2.687010 3.855324 6.037238 5.850478 7.042623 43 H 2.813899 3.502357 5.194609 5.392853 6.712769 26 27 28 29 30 26 C 0.000000 27 C 1.386741 0.000000 28 C 2.410462 1.401832 0.000000 29 C 2.795012 2.432306 1.402544 0.000000 30 C 2.420626 2.794050 2.409755 1.385769 0.000000 31 C 3.716568 2.449913 1.429837 2.451683 3.716628 32 H 12.415959 13.660794 13.869227 12.865340 11.540291 33 H 9.534664 10.890813 11.452904 10.766110 9.393604 34 H 9.062161 10.345255 10.704344 9.857127 8.504248 35 H 11.413312 12.454859 12.350359 11.182365 10.017114 36 H 6.242187 7.314984 7.306113 6.220846 4.922789 37 H 2.884420 4.215524 5.257782 5.295996 4.307106 38 H 1.084988 2.131760 3.387183 3.879862 3.411065 39 H 2.150224 1.084876 2.158860 3.413904 3.878896 40 H 3.880020 3.413800 2.159406 1.085036 2.150125 41 H 3.399554 3.878602 3.397353 2.147833 1.084631 42 H 8.211065 9.366406 9.505829 8.522604 7.239647 43 H 7.678326 8.940027 9.337609 8.568529 7.245500 31 32 33 34 35 31 C 0.000000 32 H 15.224812 0.000000 33 H 12.873721 4.164673 0.000000 34 H 12.093489 4.935593 3.521587 0.000000 35 H 13.569189 5.501274 6.992360 4.270372 0.000000 36 H 8.623069 6.669152 5.409830 4.529076 5.887300 37 H 6.589148 10.671266 7.265915 7.076651 10.257206 38 H 4.579615 12.421837 9.255615 8.989895 11.700915 39 H 2.671138 14.549859 11.607930 11.173083 13.442655 40 H 2.673417 13.204665 11.401228 10.361947 11.288235 41 H 4.596457 10.788706 8.966586 7.927815 9.118183 42 H 10.829547 4.592406 3.831897 4.508129 6.120802 43 H 10.714684 5.156502 2.777729 4.417981 7.176631 36 37 38 39 40 36 H 0.000000 37 H 5.540844 0.000000 38 H 6.591958 2.222990 0.000000 39 H 8.314520 4.663441 2.456804 0.000000 40 H 6.551072 6.320612 4.964828 4.307543 0.000000 41 H 4.121158 4.789284 4.304511 4.963466 2.483279 42 H 2.688815 7.010578 8.354513 10.281745 8.889014 43 H 3.389316 6.018307 7.597369 9.739785 9.131162 41 42 43 41 H 0.000000 42 H 6.539318 0.000000 43 H 6.773223 1.784451 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396743 0.0578305 0.0550031 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3772826842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3324980945 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000608 -0.000395 0.000238 Rot= 1.000000 0.000007 -0.000002 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2320 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1943 10. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810540 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000001016 0.000011943 -0.000008284 2 9 -0.000001981 0.000002270 -0.000000584 3 9 -0.000007112 -0.000001261 -0.000005698 4 8 0.000012669 0.000024760 0.000002885 5 1 -0.000011220 -0.000002671 -0.000000234 6 7 -0.000011773 0.000001756 0.000005408 7 7 -0.000004883 0.000007961 0.000002980 8 7 0.000003799 0.000005166 0.000001349 9 7 -0.000003794 -0.000000730 0.000011141 10 7 0.000001012 -0.000003144 -0.000005165 11 6 0.000005451 -0.000007935 0.000006286 12 6 0.000004865 -0.000003672 -0.000005345 13 6 0.000005078 0.000009103 -0.000008921 14 6 -0.000006287 -0.000040912 0.000006109 15 6 -0.000009648 0.000025939 -0.000016057 16 6 -0.000005024 -0.000015936 0.000003375 17 6 0.000005582 0.000009389 0.000010208 18 6 -0.000002153 -0.000005871 -0.000001192 19 6 -0.000008203 0.000002599 -0.000010771 20 6 0.000014302 -0.000007467 0.000015619 21 6 0.000004688 0.000005320 0.000005551 22 6 0.000000127 -0.000017474 -0.000001430 23 6 -0.000001305 -0.000005127 0.000010242 24 6 0.000003703 0.000006638 -0.000017323 25 6 0.000002126 -0.000001797 -0.000001137 26 6 -0.000002074 0.000003206 0.000007410 27 6 0.000003080 -0.000004131 -0.000009662 28 6 -0.000000458 0.000002107 -0.000000898 29 6 0.000002090 -0.000006806 -0.000001877 30 6 -0.000002169 0.000005054 0.000003257 31 6 0.000000649 0.000002415 0.000008032 32 1 -0.000000524 0.000001278 0.000000650 33 1 0.000001613 -0.000003321 -0.000003352 34 1 0.000002961 0.000000409 -0.000004559 35 1 0.000001807 0.000004135 -0.000000162 36 1 0.000001122 -0.000000734 0.000002083 37 1 0.000000948 0.000000544 -0.000000764 38 1 0.000001445 -0.000002630 -0.000001000 39 1 0.000000460 -0.000001695 0.000001651 40 1 -0.000000276 0.000001330 0.000000930 41 1 0.000000743 -0.000000600 0.000000096 42 1 -0.000002961 0.000003161 0.000002977 43 1 0.000000513 -0.000002569 -0.000003821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040912 RMS 0.000007635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021854 RMS 0.000003645 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= -1.82D-08 DEPred=-1.33D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.99D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00026 0.00274 0.00551 0.00650 0.01117 Eigenvalues --- 0.01298 0.01465 0.01567 0.01620 0.01794 Eigenvalues --- 0.01823 0.01845 0.02016 0.02036 0.02062 Eigenvalues --- 0.02073 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02181 0.02195 0.02200 0.02211 0.02250 Eigenvalues --- 0.02269 0.02318 0.02387 0.02444 0.02509 Eigenvalues --- 0.02546 0.03505 0.04532 0.05208 0.05537 Eigenvalues --- 0.05594 0.06442 0.06540 0.07271 0.07731 Eigenvalues --- 0.08073 0.08403 0.09415 0.12399 0.12908 Eigenvalues --- 0.15541 0.15807 0.15853 0.15966 0.15997 Eigenvalues --- 0.16001 0.16005 0.16011 0.16055 0.16107 Eigenvalues --- 0.16199 0.16468 0.19657 0.22047 0.22280 Eigenvalues --- 0.22991 0.23203 0.23613 0.23744 0.23888 Eigenvalues --- 0.24000 0.24259 0.24721 0.24956 0.25009 Eigenvalues --- 0.25143 0.25174 0.25645 0.25896 0.26203 Eigenvalues --- 0.27677 0.29227 0.32977 0.33575 0.34348 Eigenvalues --- 0.34544 0.34903 0.35143 0.35270 0.35307 Eigenvalues --- 0.35351 0.35389 0.35448 0.35566 0.35747 Eigenvalues --- 0.35908 0.36010 0.36406 0.39769 0.40035 Eigenvalues --- 0.40901 0.41394 0.41582 0.42071 0.42344 Eigenvalues --- 0.43790 0.44388 0.44724 0.45428 0.45843 Eigenvalues --- 0.46390 0.46506 0.46854 0.47764 0.48929 Eigenvalues --- 0.48994 0.51510 0.52209 0.52294 0.53536 Eigenvalues --- 0.54183 0.54939 0.55108 0.56648 0.58219 Eigenvalues --- 0.60243 0.68376 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.83542735D-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=F Rises=F RFO-DIIS coefs: 1.61189 -0.95878 0.34690 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019211 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 3.35985 -0.00001 -0.00003 -0.00003 -0.00006 3.35979 R2 3.18793 0.00001 0.00000 0.00001 0.00001 3.18794 R3 2.54925 0.00000 0.00000 0.00000 0.00001 2.54926 R4 2.59451 -0.00001 -0.00003 -0.00002 -0.00005 2.59446 R5 1.82731 0.00001 0.00001 0.00001 0.00002 1.82733 R6 2.66689 -0.00002 -0.00002 -0.00005 -0.00007 2.66682 R7 2.56900 -0.00000 -0.00000 -0.00000 -0.00001 2.56900 R8 2.49481 -0.00001 0.00000 -0.00001 -0.00001 2.49481 R9 2.55398 -0.00000 0.00000 -0.00000 -0.00000 2.55397 R10 2.49484 0.00000 -0.00000 -0.00000 -0.00000 2.49484 R11 2.54453 0.00001 0.00000 0.00001 0.00001 2.54454 R12 2.71871 -0.00001 -0.00000 -0.00001 -0.00002 2.71870 R13 2.53556 0.00000 0.00001 0.00000 0.00001 2.53557 R14 2.53005 -0.00001 -0.00001 -0.00001 -0.00002 2.53003 R15 2.19752 -0.00001 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04365 -0.00000 0.00000 -0.00000 0.00000 2.04365 R17 2.04017 0.00000 0.00000 0.00000 0.00001 2.04018 R18 2.92750 0.00000 0.00002 0.00002 0.00003 2.92753 R19 2.05544 0.00000 0.00000 0.00000 0.00001 2.05544 R20 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R21 2.95224 0.00002 0.00002 0.00004 0.00006 2.95230 R22 2.78831 0.00000 -0.00001 -0.00000 -0.00002 2.78830 R23 2.64024 0.00000 0.00000 0.00000 0.00000 2.64025 R24 2.63686 -0.00000 -0.00000 -0.00001 -0.00002 2.63685 R25 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R26 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.64292 -0.00000 -0.00001 -0.00001 -0.00002 2.64290 R28 2.61274 -0.00001 -0.00000 -0.00001 -0.00001 2.61273 R29 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R30 2.58600 0.00001 0.00001 0.00001 0.00003 2.58603 R31 2.61250 -0.00000 -0.00001 0.00000 -0.00000 2.61250 R32 2.04975 -0.00000 0.00000 -0.00000 0.00000 2.04975 R33 2.65227 0.00000 0.00000 0.00000 0.00000 2.65227 R34 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R35 2.77678 0.00000 -0.00000 -0.00000 -0.00000 2.77677 R36 2.64940 0.00000 -0.00000 0.00000 0.00000 2.64940 R37 2.65097 0.00000 -0.00000 0.00000 0.00000 2.65097 R38 2.62056 -0.00001 -0.00000 -0.00001 -0.00001 2.62055 R39 2.05033 0.00000 0.00000 0.00000 0.00001 2.05034 R40 2.64908 0.00000 -0.00000 0.00000 0.00000 2.64908 R41 2.05012 0.00000 0.00000 0.00000 0.00001 2.05012 R42 2.65042 -0.00000 -0.00000 -0.00000 -0.00001 2.65042 R43 2.70200 0.00000 0.00001 0.00000 0.00001 2.70201 R44 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R45 2.05042 0.00000 0.00000 0.00000 0.00001 2.05043 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 A1 1.55098 -0.00000 0.00000 0.00001 0.00001 1.55099 A2 1.90148 0.00000 -0.00000 0.00001 0.00000 1.90149 A3 1.78710 0.00000 -0.00000 -0.00000 -0.00000 1.78710 A4 1.78457 -0.00001 -0.00000 -0.00002 -0.00002 1.78456 A5 1.91678 0.00000 -0.00000 0.00001 0.00001 1.91679 A6 2.10947 -0.00000 0.00000 -0.00001 -0.00001 2.10946 A7 2.24879 -0.00000 -0.00002 -0.00001 -0.00003 2.24876 A8 1.95594 -0.00000 -0.00001 -0.00001 -0.00002 1.95593 A9 2.01122 0.00001 0.00000 0.00001 0.00001 2.01123 A10 2.15083 -0.00000 -0.00000 -0.00000 -0.00001 2.15083 A11 2.12110 -0.00000 0.00000 -0.00001 -0.00001 2.12109 A12 1.92499 -0.00000 -0.00000 -0.00001 -0.00001 1.92499 A13 2.21953 -0.00000 -0.00001 -0.00002 -0.00002 2.21951 A14 2.13866 0.00001 0.00001 0.00002 0.00003 2.13869 A15 1.93040 -0.00000 -0.00000 -0.00000 -0.00001 1.93039 A16 1.88059 0.00000 0.00002 0.00002 0.00004 1.88062 A17 1.91733 -0.00000 -0.00001 -0.00002 -0.00003 1.91730 A18 1.92876 -0.00000 -0.00001 -0.00002 -0.00002 1.92874 A19 1.88950 0.00000 0.00000 0.00001 0.00001 1.88951 A20 1.91747 0.00000 0.00000 0.00001 0.00001 1.91748 A21 1.82831 0.00000 0.00002 0.00003 0.00005 1.82836 A22 1.95424 -0.00000 0.00002 -0.00002 -0.00000 1.95424 A23 1.96009 -0.00000 -0.00003 0.00003 0.00000 1.96009 A24 1.90602 -0.00000 -0.00002 -0.00004 -0.00006 1.90596 A25 1.94491 -0.00000 -0.00003 -0.00003 -0.00005 1.94486 A26 1.87091 0.00001 0.00004 0.00001 0.00006 1.87097 A27 2.08521 -0.00001 -0.00001 -0.00004 -0.00004 2.08516 A28 2.12486 0.00000 -0.00000 0.00001 0.00000 2.12487 A29 2.06831 0.00000 0.00001 0.00003 0.00004 2.06835 A30 2.07469 -0.00001 -0.00001 -0.00003 -0.00003 2.07466 A31 2.13313 0.00001 0.00002 0.00001 0.00003 2.13316 A32 2.07353 0.00000 -0.00001 0.00001 -0.00000 2.07352 A33 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06662 A34 2.09100 -0.00001 -0.00000 -0.00001 -0.00002 2.09099 A35 2.12457 0.00001 0.00001 0.00002 0.00002 2.12459 A36 2.07090 -0.00000 -0.00000 -0.00000 -0.00000 2.07089 A37 2.06566 0.00000 0.00001 0.00002 0.00003 2.06569 A38 2.14555 -0.00000 -0.00001 -0.00002 -0.00002 2.14553 A39 2.09076 -0.00000 0.00001 0.00000 0.00001 2.09078 A40 2.05345 0.00001 0.00001 0.00002 0.00003 2.05348 A41 2.09552 -0.00000 0.00000 -0.00000 0.00000 2.09553 A42 2.13300 -0.00000 -0.00002 -0.00002 -0.00003 2.13297 A43 2.22221 -0.00000 -0.00002 0.00001 -0.00000 2.22220 A44 2.04752 0.00000 0.00002 0.00000 0.00002 2.04754 A45 2.01345 0.00000 -0.00000 -0.00002 -0.00002 2.01344 A46 1.96776 0.00000 0.00001 0.00001 0.00001 1.96778 A47 2.19508 0.00000 -0.00000 0.00002 0.00002 2.19510 A48 2.11893 -0.00001 -0.00000 -0.00003 -0.00003 2.11890 A49 1.95058 -0.00000 -0.00001 -0.00002 -0.00002 1.95056 A50 2.10177 0.00000 0.00001 0.00001 0.00001 2.10178 A51 2.23073 0.00000 0.00000 0.00001 0.00001 2.23074 A52 1.99943 0.00000 0.00000 0.00001 0.00002 1.99945 A53 2.09738 -0.00000 -0.00000 -0.00001 -0.00001 2.09737 A54 2.18630 -0.00000 -0.00000 -0.00000 -0.00001 2.18629 A55 2.12155 -0.00000 -0.00001 -0.00000 -0.00001 2.12154 A56 2.07920 0.00000 0.00001 0.00000 0.00001 2.07921 A57 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08244 A58 2.10415 0.00000 -0.00000 0.00000 0.00000 2.10416 A59 2.10762 -0.00000 -0.00001 -0.00000 -0.00001 2.10761 A60 2.07135 0.00000 0.00001 0.00000 0.00001 2.07136 A61 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08792 A62 2.10171 -0.00000 0.00000 0.00000 0.00000 2.10171 A63 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A64 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A65 2.09097 0.00000 0.00000 0.00000 0.00000 2.09098 A66 2.09260 -0.00000 -0.00000 -0.00000 -0.00000 2.09260 A67 2.08723 0.00000 0.00000 0.00000 0.00000 2.08724 A68 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09317 A69 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A70 2.10502 -0.00000 -0.00000 -0.00000 -0.00001 2.10501 A71 2.07863 0.00000 0.00000 -0.00000 0.00000 2.07864 A72 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A73 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14149 A74 3.14149 -0.00000 -0.00001 -0.00002 -0.00002 3.14147 D1 -0.00749 -0.00000 -0.00008 0.00008 0.00001 -0.00748 D2 3.07726 -0.00000 -0.00003 0.00004 0.00001 3.07726 D3 0.00062 0.00000 0.00008 -0.00008 -0.00001 0.00061 D4 3.12785 0.00000 0.00001 -0.00002 -0.00002 3.12784 D5 -2.88002 -0.00000 0.00004 0.00009 0.00012 -2.87990 D6 -0.81644 -0.00000 0.00003 0.00005 0.00008 -0.81636 D7 1.28959 0.00000 0.00008 0.00008 0.00016 1.28975 D8 0.00367 -0.00000 0.00007 -0.00011 -0.00004 0.00363 D9 3.13623 -0.00000 0.00003 -0.00006 -0.00003 3.13620 D10 -0.01118 0.00000 -0.00013 0.00017 0.00004 -0.01115 D11 3.12997 0.00000 0.00001 0.00002 0.00003 3.13000 D12 -0.01192 -0.00000 -0.00010 0.00010 0.00000 -0.01192 D13 -3.02827 0.00000 0.00004 0.00014 0.00018 -3.02809 D14 0.00509 0.00000 0.00002 0.00000 0.00002 0.00511 D15 -3.12764 -0.00000 0.00006 -0.00005 0.00001 -3.12762 D16 0.01532 -0.00000 0.00015 -0.00018 -0.00003 0.01530 D17 -3.12586 0.00000 0.00002 -0.00004 -0.00002 -3.12587 D18 3.01880 -0.00000 0.00000 -0.00022 -0.00022 3.01858 D19 -0.12238 -0.00000 -0.00013 -0.00008 -0.00021 -0.12259 D20 1.75192 -0.00000 -0.00009 -0.00006 -0.00014 1.75178 D21 -0.35797 0.00000 -0.00008 -0.00005 -0.00013 -0.35810 D22 -2.44647 -0.00000 -0.00009 -0.00006 -0.00015 -2.44662 D23 -1.23821 -0.00000 0.00008 -0.00001 0.00007 -1.23814 D24 2.93509 0.00000 0.00008 -0.00000 0.00008 2.93517 D25 0.84658 -0.00000 0.00008 -0.00002 0.00006 0.84664 D26 0.01250 0.00000 0.00005 -0.00006 -0.00000 0.01250 D27 -3.07505 0.00000 0.00001 -0.00002 -0.00000 -3.07505 D28 -0.01226 -0.00000 0.00000 -0.00001 -0.00001 -0.01226 D29 -3.14091 -0.00000 -0.00000 0.00002 0.00002 -3.14089 D30 1.20770 -0.00000 -0.00005 0.00002 -0.00003 1.20767 D31 -0.88834 -0.00000 -0.00007 0.00004 -0.00003 -0.88837 D32 -2.95193 -0.00000 -0.00009 0.00006 -0.00003 -2.95196 D33 -2.99447 0.00000 -0.00004 0.00003 -0.00001 -2.99447 D34 1.19268 0.00000 -0.00006 0.00005 -0.00000 1.19268 D35 -0.87091 -0.00000 -0.00007 0.00007 -0.00000 -0.87091 D36 -0.89379 0.00000 -0.00003 0.00004 0.00001 -0.89379 D37 -2.98983 0.00000 -0.00005 0.00007 0.00001 -2.98982 D38 1.22976 0.00000 -0.00007 0.00009 0.00001 1.22977 D39 -0.08414 -0.00000 -0.00009 0.00000 -0.00009 -0.08423 D40 -3.11900 -0.00000 -0.00007 0.00002 -0.00005 -3.11905 D41 1.93264 0.00000 -0.00007 0.00001 -0.00007 1.93258 D42 -1.10222 0.00000 -0.00006 0.00003 -0.00003 -1.10225 D43 -2.24118 -0.00000 -0.00010 -0.00004 -0.00013 -2.24131 D44 1.00714 -0.00000 -0.00008 -0.00001 -0.00009 1.00705 D45 0.13672 -0.00000 -0.00011 0.00000 -0.00011 0.13661 D46 -3.00868 -0.00000 -0.00010 -0.00001 -0.00011 -3.00879 D47 -1.90846 -0.00000 -0.00010 -0.00004 -0.00014 -1.90860 D48 1.22932 -0.00000 -0.00009 -0.00005 -0.00014 1.22919 D49 2.29017 0.00000 -0.00008 0.00001 -0.00007 2.29009 D50 -0.85524 0.00000 -0.00007 -0.00000 -0.00007 -0.85531 D51 -3.06472 0.00000 0.00000 0.00002 0.00002 -3.06469 D52 0.01090 -0.00000 -0.00003 -0.00005 -0.00008 0.01082 D53 -0.02639 -0.00000 -0.00001 -0.00000 -0.00002 -0.02641 D54 3.04922 -0.00000 -0.00004 -0.00007 -0.00012 3.04911 D55 0.02173 -0.00000 0.00005 -0.00011 -0.00006 0.02167 D56 3.11039 -0.00000 -0.00001 -0.00001 -0.00002 3.11037 D57 -3.01413 -0.00000 0.00007 -0.00008 -0.00002 -3.01415 D58 0.07453 -0.00000 0.00001 0.00002 0.00003 0.07456 D59 3.13703 -0.00000 -0.00001 -0.00003 -0.00003 3.13700 D60 -0.05244 0.00000 0.00002 -0.00000 0.00001 -0.05243 D61 0.05914 0.00000 0.00002 0.00004 0.00006 0.05920 D62 -3.13034 0.00000 0.00005 0.00006 0.00011 -3.13023 D63 -3.10512 0.00000 0.00001 0.00002 0.00003 -3.10509 D64 0.08483 -0.00000 0.00001 -0.00002 -0.00002 0.08481 D65 0.08501 -0.00000 -0.00002 -0.00001 -0.00002 0.08499 D66 -3.00823 -0.00000 -0.00002 -0.00004 -0.00006 -3.00829 D67 -0.03716 0.00000 0.00001 0.00002 0.00004 -0.03712 D68 3.05373 0.00000 0.00002 0.00006 0.00008 3.05381 D69 3.04519 0.00000 -0.00007 0.00008 0.00001 3.04520 D70 -0.04222 0.00000 -0.00001 -0.00003 -0.00004 -0.04226 D71 0.06710 0.00000 -0.00006 0.00007 0.00001 0.06712 D72 -3.13593 0.00000 -0.00001 0.00003 0.00001 -3.13591 D73 -3.07074 0.00000 -0.00007 0.00008 0.00001 -3.07073 D74 0.00941 0.00000 -0.00003 0.00004 0.00001 0.00943 D75 0.00644 -0.00000 -0.00006 0.00007 0.00001 0.00645 D76 3.13433 -0.00000 -0.00006 0.00004 -0.00001 3.13432 D77 -3.11947 -0.00000 0.00001 0.00001 0.00002 -3.11945 D78 0.00842 -0.00000 0.00002 -0.00002 -0.00000 0.00841 D79 -3.00151 0.00000 0.00026 0.00004 0.00030 -3.00121 D80 0.13768 0.00000 0.00026 0.00004 0.00031 0.13798 D81 0.15450 -0.00000 0.00025 0.00007 0.00032 0.15482 D82 -2.98950 0.00000 0.00025 0.00008 0.00033 -2.98917 D83 -3.13967 0.00000 0.00001 0.00001 0.00002 -3.13966 D84 0.01338 0.00000 0.00003 0.00001 0.00004 0.01342 D85 0.00433 -0.00000 0.00001 -0.00000 0.00001 0.00434 D86 -3.12581 0.00000 0.00003 0.00000 0.00003 -3.12578 D87 3.13992 -0.00000 -0.00001 -0.00001 -0.00001 3.13990 D88 0.00018 -0.00000 -0.00000 -0.00001 -0.00002 0.00016 D89 -0.00402 0.00000 -0.00001 0.00000 -0.00001 -0.00403 D90 3.13942 -0.00000 -0.00001 -0.00000 -0.00001 3.13942 D91 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D92 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13936 D93 3.12867 -0.00000 -0.00002 -0.00000 -0.00003 3.12865 D94 -0.00899 -0.00000 -0.00002 -0.00000 -0.00002 -0.00901 D95 -0.00128 0.00000 -0.00001 0.00000 -0.00000 -0.00129 D96 -3.14105 -0.00000 -0.00000 -0.00000 -0.00001 -3.14105 D97 3.13640 0.00000 -0.00001 0.00000 -0.00001 3.13639 D98 -0.00336 -0.00000 -0.00001 -0.00000 -0.00001 -0.00337 D99 0.00159 -0.00000 0.00001 -0.00000 0.00000 0.00159 D100 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D101 3.14135 0.00000 0.00000 0.00000 0.00001 3.14136 D102 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D103 0.00109 -0.00000 0.00000 -0.00000 0.00000 0.00109 D104 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D105 -3.13901 0.00000 0.00001 0.00000 0.00001 -3.13901 D106 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001002 0.000006 NO RMS Displacement 0.000192 0.000004 NO Predicted change in Energy=-7.072463D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183009 5.332299 7.762255 2 9 0 -0.081176 7.400571 1.262795 3 9 0 2.968056 10.137819 4.855658 4 8 0 2.681972 5.906258 5.076460 5 1 0 1.732890 5.731062 5.016413 6 7 0 4.848341 6.197324 1.561181 7 7 0 4.819199 8.211700 2.592132 8 7 0 4.677768 7.213259 3.491953 9 7 0 1.863735 7.713518 8.779063 10 7 0 -0.056438 9.157331 15.988193 11 6 0 4.920996 7.550591 1.453915 12 6 0 4.686161 6.024334 2.859905 13 6 0 4.392715 7.499113 4.872826 14 6 0 2.885665 7.299498 5.171018 15 6 0 2.044373 8.086154 4.115482 16 6 0 1.299594 7.381376 3.166457 17 6 0 0.630737 8.090688 2.177531 18 6 0 0.633854 9.488879 2.145420 19 6 0 1.406368 10.171459 3.066765 20 6 0 2.111572 9.475977 4.011064 21 6 0 2.524174 7.829399 6.499790 22 6 0 2.179417 7.104964 7.625656 23 6 0 1.766293 5.490343 9.389306 24 6 0 1.640743 6.836571 9.765835 25 6 0 1.280149 7.311846 11.108682 26 6 0 1.202789 6.436026 12.200729 27 6 0 0.858229 6.906566 13.458865 28 6 0 0.587346 8.270187 13.638573 29 6 0 0.665181 9.156003 12.553957 30 6 0 1.010073 8.674938 11.300968 31 6 0 0.232367 8.759507 14.934338 32 1 0 5.060661 8.063858 0.512325 33 1 0 4.572290 5.087312 3.383921 34 1 0 1.274683 6.298437 3.139685 35 1 0 -0.009793 9.991678 1.423196 36 1 0 2.527954 8.906961 6.623810 37 1 0 1.615805 4.612613 10.004222 38 1 0 1.421143 5.379935 12.081567 39 1 0 0.801059 6.227179 14.302742 40 1 0 0.454379 10.210322 12.699841 41 1 0 1.072952 9.349684 10.454097 42 1 0 4.686282 8.528501 5.065847 43 1 0 4.961432 6.823959 5.516561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186603 0.000000 3 F 5.670769 5.449679 0.000000 4 O 2.791395 4.940850 4.246964 0.000000 5 H 2.810919 4.490851 4.579408 0.966982 0.000000 6 N 6.804821 5.083008 5.469602 4.139452 4.675688 7 N 6.478474 5.141862 3.501459 4.006831 4.642844 8 N 5.291248 5.258495 3.651829 2.863934 3.632243 9 N 2.608839 7.770129 4.742348 4.200592 4.254972 10 N 9.344092 14.829841 11.577662 11.710435 11.632755 11 C 7.225825 5.008069 4.698892 4.565074 5.115281 12 C 5.547766 5.212705 4.884226 2.990624 3.668561 13 C 4.233991 5.749585 2.998785 2.346337 3.197075 14 C 3.328379 4.907807 2.856975 1.411222 1.952635 15 C 4.571858 3.622955 2.368624 2.466162 2.540700 16 C 5.108865 2.351770 3.638014 2.781197 2.516669 17 C 6.419299 1.349008 4.101972 4.169303 3.852509 18 C 7.157225 2.377251 3.635246 5.061714 4.855066 19 C 6.787361 3.625592 2.374898 4.884463 4.860542 20 C 5.589866 4.082699 1.372931 3.768729 3.895961 21 C 2.818815 5.864969 2.868624 2.397757 2.688784 22 C 1.777924 6.758969 4.182469 2.861443 2.982473 23 C 1.686987 8.549988 6.602820 4.428554 4.379641 24 C 2.563439 8.693951 6.063813 4.892839 4.877259 25 C 3.991533 9.939948 7.066502 6.350471 6.310277 26 C 4.677510 11.055194 8.412461 7.295467 7.238258 27 C 6.056792 12.242167 9.429079 8.636629 8.568654 28 C 6.760802 12.424292 9.289533 9.126084 9.060965 29 C 6.315451 11.451154 8.095122 8.398883 8.347742 30 C 5.007145 10.177413 6.893166 7.014651 6.977428 31 C 8.184713 13.742492 10.533922 10.550798 10.477990 32 H 8.264610 5.238477 5.248319 5.580747 6.066532 33 H 4.993845 5.612940 5.499745 2.666208 3.337909 34 H 4.809016 2.564326 4.533534 2.425977 2.013449 35 H 8.167121 2.597048 4.546508 6.105947 5.839606 36 H 3.767393 6.149573 2.198877 3.379679 3.647216 37 H 2.422000 9.330863 7.672300 5.205100 5.113010 38 H 4.386247 11.107914 8.788866 7.137102 7.080740 39 H 6.744521 13.122324 10.451620 9.421523 9.346140 40 H 7.152834 11.789298 8.237417 9.033442 8.985179 41 H 4.961615 9.466313 5.962809 6.585218 6.564933 42 H 4.873674 6.201942 2.363552 3.300535 4.068247 43 H 3.871411 6.622303 3.923265 2.496357 3.445003 6 7 8 9 10 6 N 0.000000 7 N 2.263055 0.000000 8 N 2.188401 1.351505 0.000000 9 N 7.956415 6.874669 6.010206 0.000000 10 N 15.522796 14.287076 13.503635 7.598896 0.000000 11 C 1.359454 1.320214 2.080037 7.939219 15.446739 12 C 1.320195 2.207707 1.346513 6.771696 14.305938 13 C 3.587373 2.427186 1.438672 4.658369 12.087020 14 C 4.254152 3.349824 2.457301 3.772764 11.363046 15 C 4.237260 3.167968 2.843502 4.681931 12.104632 16 C 4.070933 3.661544 3.397980 5.650657 13.014983 17 C 4.664000 4.210671 4.344657 6.726274 13.868826 18 C 5.379365 4.398619 4.831649 6.976369 13.863939 19 C 5.468794 3.964006 4.431003 6.235464 13.043450 20 C 4.923555 3.308022 3.460452 5.089352 12.175937 21 C 5.696954 4.547867 3.750291 2.375856 9.922336 22 C 6.687662 5.790482 4.831251 1.341768 8.896252 23 C 8.442653 7.932692 6.798816 2.307466 7.766239 24 C 8.832535 7.965901 6.980474 1.338835 6.854495 25 C 10.253240 9.266404 8.340749 2.434961 5.385343 26 C 11.249312 10.419049 9.408632 3.711689 4.830740 27 C 12.568966 11.639526 10.678121 4.854149 3.507145 28 C 12.973676 11.829450 10.991022 5.055085 2.592720 29 C 12.128220 10.834460 10.099258 4.215105 3.509233 30 C 10.757989 9.516715 8.750383 2.830736 4.831173 31 C 14.377529 13.178360 12.372576 6.453128 1.162878 32 H 2.151541 2.098990 3.122228 8.870290 16.336551 33 H 2.151910 3.232599 2.131302 6.583372 14.030605 34 H 3.908060 4.064970 3.541465 5.843973 13.229865 35 H 6.165843 5.277679 5.828601 7.925207 14.588950 36 H 6.193265 4.689096 4.159189 2.551590 9.717688 37 H 9.178537 8.840489 7.651707 3.343366 7.697972 38 H 11.094699 10.469721 9.367398 4.067927 5.631492 39 H 13.368948 12.538826 11.527115 5.818033 3.487383 40 H 12.628571 11.189814 10.564308 4.857244 3.490413 41 H 10.162425 8.782931 8.125913 2.471460 5.651438 42 H 4.212284 2.497459 2.051116 4.734865 11.924197 43 H 4.006307 3.240115 2.081119 4.585953 11.843932 11 12 13 14 15 11 C 0.000000 12 C 2.088400 0.000000 13 C 3.459868 2.512555 0.000000 14 C 4.245289 3.195163 1.549182 0.000000 15 C 3.955468 3.578633 2.536316 1.562292 0.000000 16 C 4.009487 3.661198 3.534537 2.557458 1.397160 17 C 4.384250 4.602381 4.665517 3.830358 2.398758 18 C 4.755494 5.379103 5.052419 4.360995 2.799704 19 C 4.671493 5.291358 4.395629 3.855433 2.419784 20 C 4.258989 4.457298 3.139146 2.584913 1.395359 21 C 5.593152 4.602305 2.499509 1.475503 2.445620 22 C 6.767956 5.492167 3.554168 2.561616 3.647230 23 C 8.784487 7.172437 5.597486 4.724404 5.884623 24 C 8.964257 7.591190 5.652774 4.782936 5.800937 25 C 10.321206 9.016702 6.972018 6.150910 7.077318 26 C 11.426344 9.977693 8.062503 7.279732 8.294722 27 C 12.690141 11.303510 9.303966 8.541271 9.491953 28 C 12.952384 11.748354 9.587164 8.827458 9.635666 29 C 11.995843 10.952180 8.697101 7.930003 8.617111 30 C 10.654761 9.580754 7.358385 6.556369 7.283382 31 C 14.323635 13.157103 10.960434 10.222233 10.990196 32 H 1.081453 3.132259 4.447365 5.197911 4.699067 33 H 3.148693 1.079616 2.840048 3.306385 3.989812 34 H 4.207768 3.433888 3.763977 2.779154 2.177277 35 H 5.502048 6.313155 6.123308 5.447722 3.885746 36 H 5.856125 5.209066 2.919814 2.196019 2.683148 37 H 9.626201 7.903246 6.509558 5.673778 6.850286 38 H 11.397707 9.803807 8.080044 7.320194 8.436264 39 H 13.557937 12.086094 10.170601 9.427822 10.429855 40 H 12.389338 11.500209 9.171876 8.430139 8.985065 41 H 9.952259 9.043504 6.752483 5.949800 6.535916 42 H 3.749328 3.337219 1.087694 2.182598 2.842279 43 H 4.127314 2.788008 1.092551 2.157393 3.473527 16 17 18 19 20 16 C 0.000000 17 C 1.388692 0.000000 18 C 2.434603 1.398563 0.000000 19 C 2.793904 2.392060 1.382595 0.000000 20 C 2.400004 2.733814 2.380009 1.368470 0.000000 21 C 3.579306 4.726024 5.028690 4.303533 3.012510 22 C 4.553564 5.749097 6.172908 5.548376 4.323375 23 C 6.520558 7.749902 8.351323 7.875083 6.702983 24 C 6.630610 7.757273 8.131376 7.486919 6.348664 25 C 7.942553 8.988536 9.246471 8.536144 7.466653 26 C 9.084114 10.174952 10.523917 9.870370 8.782813 27 C 10.312803 11.345589 11.606581 10.906683 9.870850 28 C 10.533874 11.462530 11.557679 10.772594 9.821717 29 C 9.574807 10.431025 10.413905 9.570126 8.670377 30 C 8.241808 9.149991 9.199353 8.378468 7.416040 31 C 11.896270 12.780537 12.815989 12.008796 11.106874 32 H 4.653582 4.732637 4.928925 4.931632 4.788777 33 H 4.002570 5.100146 6.034812 5.997683 5.070387 34 H 1.083556 2.133675 3.402667 3.875946 3.399477 35 H 3.401048 2.143143 1.090274 2.176959 3.385734 36 H 3.973609 4.902563 4.897164 3.938208 2.706214 37 H 7.383838 8.621163 9.300697 8.892297 7.734082 38 H 9.137819 10.298682 10.781014 10.209093 9.076743 39 H 11.207031 12.268757 12.588372 11.923545 10.871557 40 H 9.980118 10.735128 10.580572 9.680081 8.875832 41 H 7.552172 8.383446 8.321435 7.440373 6.527431 42 H 4.048856 4.998149 5.086589 4.177735 2.939287 43 H 4.386657 5.613256 6.098714 5.463125 4.173898 21 22 23 24 25 21 C 0.000000 22 C 1.382475 0.000000 23 C 3.794058 2.426549 0.000000 24 C 3.526075 2.223190 1.403520 0.000000 25 C 4.801806 3.603187 2.551561 1.469405 0.000000 26 C 6.015667 4.725736 3.019263 2.506182 1.402003 27 C 7.214965 5.984249 4.403587 3.775672 2.421906 28 C 7.409981 6.328318 5.212842 4.261807 2.792623 29 C 6.470600 5.548677 4.966339 3.755677 2.422379 30 C 5.104776 4.164145 3.790510 2.476685 1.402831 31 C 8.789714 7.742438 6.617231 5.691628 4.222465 32 H 6.506803 7.734373 9.812066 9.941304 11.275663 33 H 4.628441 5.271534 6.640836 7.237589 8.686695 34 H 3.898125 4.646823 6.320796 6.658037 8.033177 35 H 6.071923 7.183054 9.320698 9.070755 10.131835 36 H 1.084682 2.091020 4.461096 3.866003 4.920923 37 H 4.842922 3.490996 1.082209 2.236837 2.935704 38 H 6.194577 4.837960 2.716539 2.744563 2.167641 39 H 8.149987 6.874144 5.061270 4.654025 3.407059 40 H 6.956542 6.194059 5.912611 4.625802 3.408056 41 H 4.478153 3.776653 4.063129 2.666801 2.150394 42 H 2.686940 3.855314 6.037304 5.850455 7.042573 43 H 2.813872 3.502406 5.194766 5.392909 6.712801 26 27 28 29 30 26 C 0.000000 27 C 1.386736 0.000000 28 C 2.410460 1.401833 0.000000 29 C 2.795008 2.432303 1.402541 0.000000 30 C 2.420628 2.794051 2.409756 1.385769 0.000000 31 C 3.716571 2.449922 1.429842 2.451684 3.716633 32 H 12.415789 13.660625 13.869085 12.865221 11.540169 33 H 9.534604 10.890750 11.452876 10.766118 9.393619 34 H 9.062374 10.345469 10.704527 9.857266 8.504370 35 H 11.413511 12.455068 12.350528 11.182476 10.017201 36 H 6.242084 7.314885 7.306049 6.220819 4.922764 37 H 2.884451 4.215531 5.257765 5.295963 4.307081 38 H 1.084991 2.131765 3.387189 3.879861 3.411065 39 H 2.150223 1.084879 2.158860 3.413902 3.878899 40 H 3.880019 3.413798 2.159403 1.085039 2.150127 41 H 3.399557 3.878604 3.397355 2.147836 1.084632 42 H 8.210951 9.366291 9.505769 8.522605 7.239660 43 H 7.678280 8.939983 9.337628 8.568613 7.245600 31 32 33 34 35 31 C 0.000000 32 H 15.224678 0.000000 33 H 12.873697 4.164661 0.000000 34 H 12.093681 4.934912 3.521461 0.000000 35 H 13.569372 5.500516 6.992334 4.270391 0.000000 36 H 8.623012 6.669008 5.409797 4.529262 5.887542 37 H 6.589133 10.671187 7.265984 7.076739 10.257237 38 H 4.579629 12.421630 9.255506 8.990125 11.701138 39 H 2.671144 14.549680 11.607847 11.173327 13.442903 40 H 2.673411 13.204571 11.401263 10.362062 11.288312 41 H 4.596461 10.788605 8.966636 7.927889 9.118205 42 H 10.829489 4.592452 3.831926 4.508025 6.120695 43 H 10.714706 5.156508 2.777683 4.417898 7.176570 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591818 2.223070 0.000000 39 H 8.314409 4.663465 2.456816 0.000000 40 H 6.551078 6.320572 4.964830 4.307541 0.000000 41 H 4.121181 4.789250 4.304510 4.963470 2.483284 42 H 2.688653 7.010674 8.354336 10.281598 8.889060 43 H 3.389205 6.018502 7.597246 9.739703 9.131292 41 42 43 41 H 0.000000 42 H 6.539398 0.000000 43 H 6.773391 1.784465 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396975 0.0578306 0.0550031 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3937383040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3489523125 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.000236 0.000124 -0.000065 Rot= 1.000000 -0.000002 0.000001 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2320 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2543 368. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 7 cycles NFock= 7 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 -0.000000200 0.000001324 -0.000004744 2 9 -0.000002263 0.000000829 0.000000380 3 9 0.000002316 0.000003155 0.000001218 4 8 0.000001150 0.000006660 0.000000375 5 1 -0.000000584 -0.000001004 0.000000924 6 7 -0.000003527 0.000001619 0.000003671 7 7 -0.000004380 -0.000000176 -0.000000008 8 7 0.000001882 0.000003073 0.000005254 9 7 -0.000001459 -0.000000777 0.000004041 10 7 0.000000494 -0.000001180 0.000000086 11 6 0.000003925 -0.000001296 -0.000002208 12 6 -0.000000334 -0.000001033 -0.000005190 13 6 0.000004634 0.000003137 -0.000004205 14 6 0.000001002 -0.000015357 0.000002686 15 6 -0.000003612 0.000014689 -0.000006309 16 6 -0.000003061 -0.000005314 -0.000000408 17 6 0.000002433 0.000000302 0.000003220 18 6 -0.000001158 0.000000970 -0.000001378 19 6 0.000000212 0.000001342 -0.000001717 20 6 -0.000005239 -0.000007725 0.000002933 21 6 0.000000508 0.000005197 0.000003342 22 6 0.000000421 -0.000004881 -0.000001060 23 6 0.000000853 -0.000001527 0.000006228 24 6 0.000001207 0.000002215 -0.000008624 25 6 0.000000574 -0.000002488 0.000001148 26 6 -0.000000417 0.000000390 0.000003207 27 6 0.000001793 -0.000003744 -0.000002973 28 6 -0.000000542 0.000001641 0.000002346 29 6 0.000001299 -0.000002287 -0.000002022 30 6 -0.000000936 0.000003458 0.000002588 31 6 0.000001474 -0.000001304 -0.000000795 32 1 -0.000000706 0.000001177 0.000000265 33 1 0.000000542 0.000000259 -0.000001591 34 1 0.000001450 0.000001141 -0.000001132 35 1 0.000000570 0.000000840 0.000000311 36 1 0.000000095 -0.000000862 0.000000045 37 1 0.000000550 0.000000411 -0.000000773 38 1 0.000000678 -0.000000603 -0.000000154 39 1 0.000000672 -0.000000846 0.000000162 40 1 0.000000223 -0.000000288 0.000000464 41 1 0.000000334 -0.000000893 0.000000433 42 1 -0.000001568 0.000000094 0.000000849 43 1 -0.000001304 -0.000000338 -0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015357 RMS 0.000003139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008881 RMS 0.000001312 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= -8.94D-09 DEPred=-7.07D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.40D-04 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00255 0.00555 0.00674 0.01111 Eigenvalues --- 0.01308 0.01448 0.01563 0.01609 0.01794 Eigenvalues --- 0.01823 0.01846 0.02015 0.02020 0.02062 Eigenvalues --- 0.02063 0.02123 0.02127 0.02146 0.02165 Eigenvalues --- 0.02166 0.02188 0.02195 0.02200 0.02257 Eigenvalues --- 0.02286 0.02318 0.02393 0.02452 0.02506 Eigenvalues --- 0.02531 0.03587 0.04584 0.05272 0.05502 Eigenvalues --- 0.05636 0.06425 0.06549 0.07211 0.07457 Eigenvalues --- 0.08037 0.08403 0.09347 0.12408 0.12819 Eigenvalues --- 0.15475 0.15809 0.15883 0.15927 0.15989 Eigenvalues --- 0.16001 0.16006 0.16007 0.16041 0.16119 Eigenvalues --- 0.16205 0.16463 0.19249 0.21467 0.22048 Eigenvalues --- 0.22972 0.23225 0.23390 0.23688 0.23916 Eigenvalues --- 0.23998 0.24321 0.24709 0.24932 0.25003 Eigenvalues --- 0.25117 0.25200 0.25613 0.25896 0.26313 Eigenvalues --- 0.27382 0.29240 0.33123 0.33654 0.34313 Eigenvalues --- 0.34471 0.34904 0.35061 0.35263 0.35299 Eigenvalues --- 0.35315 0.35386 0.35435 0.35568 0.35738 Eigenvalues --- 0.35914 0.36022 0.36428 0.38980 0.40313 Eigenvalues --- 0.40827 0.41407 0.41552 0.41744 0.42346 Eigenvalues --- 0.43733 0.44288 0.44705 0.45381 0.45880 Eigenvalues --- 0.46403 0.46517 0.46806 0.48207 0.48903 Eigenvalues --- 0.49271 0.51414 0.52227 0.52324 0.53702 Eigenvalues --- 0.54231 0.54752 0.55421 0.56630 0.58211 Eigenvalues --- 0.60248 0.67023 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.48349606D-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=F Rises=F RFO-DIIS coefs: 0.96022 0.07882 -0.03904 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35979 -0.00000 -0.00000 -0.00001 -0.00001 3.35978 R2 3.18794 0.00000 -0.00000 0.00001 0.00001 3.18795 R3 2.54926 0.00000 -0.00000 0.00000 0.00000 2.54926 R4 2.59446 0.00000 -0.00000 0.00000 -0.00000 2.59446 R5 1.82733 0.00000 -0.00000 0.00001 0.00001 1.82734 R6 2.66682 -0.00001 0.00000 -0.00003 -0.00003 2.66680 R7 2.56900 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R8 2.49481 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55397 -0.00000 0.00000 -0.00000 -0.00000 2.55397 R10 2.49484 0.00000 0.00000 0.00000 0.00000 2.49484 R11 2.54454 0.00000 -0.00000 0.00001 0.00001 2.54455 R12 2.71870 -0.00000 0.00000 -0.00001 -0.00000 2.71869 R13 2.53557 0.00000 -0.00000 0.00000 0.00000 2.53558 R14 2.53003 -0.00000 0.00000 -0.00001 -0.00001 2.53002 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04365 -0.00000 0.00000 -0.00000 -0.00000 2.04365 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92753 0.00000 -0.00000 0.00002 0.00002 2.92755 R19 2.05544 -0.00000 0.00000 0.00000 0.00000 2.05545 R20 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 R21 2.95230 0.00001 -0.00000 0.00004 0.00004 2.95234 R22 2.78830 0.00000 -0.00000 0.00000 0.00000 2.78830 R23 2.64025 0.00000 -0.00000 0.00000 0.00000 2.64025 R24 2.63685 -0.00000 0.00000 -0.00002 -0.00001 2.63683 R25 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R26 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R27 2.64290 0.00000 -0.00000 -0.00000 -0.00000 2.64290 R28 2.61273 -0.00000 0.00000 -0.00000 -0.00000 2.61272 R29 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 R30 2.58603 0.00000 0.00000 0.00001 0.00001 2.58604 R31 2.61250 -0.00000 -0.00000 0.00000 0.00000 2.61250 R32 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 R33 2.65227 -0.00000 0.00000 0.00000 0.00000 2.65227 R34 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R35 2.77677 0.00000 -0.00000 0.00001 0.00001 2.77678 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65097 0.00000 -0.00000 0.00000 0.00000 2.65097 R38 2.62055 -0.00000 0.00000 -0.00001 -0.00001 2.62054 R39 2.05034 0.00000 -0.00000 0.00000 0.00000 2.05034 R40 2.64908 0.00000 -0.00000 0.00000 0.00000 2.64908 R41 2.05012 0.00000 -0.00000 0.00000 0.00000 2.05013 R42 2.65042 0.00000 -0.00000 -0.00000 -0.00000 2.65042 R43 2.70201 -0.00000 0.00000 -0.00000 -0.00000 2.70201 R44 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R45 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R46 2.04966 -0.00000 -0.00000 -0.00000 -0.00000 2.04966 A1 1.55099 -0.00000 0.00000 0.00000 0.00000 1.55099 A2 1.90149 0.00000 0.00000 0.00001 0.00001 1.90149 A3 1.78710 0.00000 -0.00000 0.00000 0.00000 1.78711 A4 1.78456 0.00000 0.00000 0.00001 0.00001 1.78456 A5 1.91679 -0.00000 -0.00000 -0.00001 -0.00001 1.91678 A6 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A7 2.24876 0.00000 -0.00000 0.00000 0.00000 2.24876 A8 1.95593 -0.00000 0.00000 -0.00000 -0.00000 1.95593 A9 2.01123 -0.00000 -0.00000 -0.00000 -0.00000 2.01123 A10 2.15083 0.00000 -0.00000 0.00001 0.00000 2.15083 A11 2.12109 -0.00000 0.00000 -0.00000 0.00000 2.12109 A12 1.92499 0.00000 0.00000 0.00000 0.00000 1.92499 A13 2.21951 -0.00000 0.00000 -0.00001 -0.00001 2.21950 A14 2.13869 0.00000 -0.00000 0.00001 0.00001 2.13870 A15 1.93039 0.00000 0.00000 0.00001 0.00001 1.93040 A16 1.88062 0.00000 -0.00000 0.00001 0.00001 1.88064 A17 1.91730 -0.00000 0.00000 -0.00001 -0.00001 1.91729 A18 1.92874 -0.00000 0.00000 -0.00002 -0.00002 1.92872 A19 1.88951 -0.00000 0.00000 -0.00001 -0.00001 1.88950 A20 1.91748 0.00000 -0.00000 0.00001 0.00001 1.91749 A21 1.82836 0.00000 -0.00000 0.00001 0.00001 1.82837 A22 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A23 1.96009 -0.00000 -0.00000 0.00001 0.00000 1.96010 A24 1.90596 -0.00000 0.00000 -0.00002 -0.00002 1.90594 A25 1.94486 -0.00000 0.00000 -0.00002 -0.00002 1.94484 A26 1.87097 0.00000 -0.00000 0.00002 0.00002 1.87099 A27 2.08516 -0.00000 0.00000 -0.00003 -0.00002 2.08514 A28 2.12487 0.00000 -0.00000 0.00001 0.00001 2.12487 A29 2.06835 0.00000 -0.00000 0.00002 0.00002 2.06837 A30 2.07466 -0.00000 0.00000 -0.00001 -0.00001 2.07464 A31 2.13316 0.00000 0.00000 0.00000 0.00000 2.13316 A32 2.07352 0.00000 -0.00000 0.00001 0.00001 2.07353 A33 2.06662 0.00000 -0.00000 0.00000 0.00000 2.06662 A34 2.09099 -0.00000 0.00000 -0.00001 -0.00001 2.09098 A35 2.12459 0.00000 -0.00000 0.00001 0.00001 2.12460 A36 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 A37 2.06569 0.00000 -0.00000 0.00001 0.00001 2.06570 A38 2.14553 -0.00000 0.00000 -0.00001 -0.00001 2.14552 A39 2.09078 -0.00000 -0.00000 0.00000 0.00000 2.09078 A40 2.05348 0.00000 -0.00000 0.00001 0.00001 2.05349 A41 2.09553 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-0.00000 2.10761 A60 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A61 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A62 2.10171 0.00000 -0.00000 0.00000 0.00000 2.10171 A63 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A64 2.09960 -0.00000 -0.00000 -0.00000 -0.00000 2.09960 A65 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A66 2.09260 0.00000 -0.00000 0.00000 0.00000 2.09260 A67 2.08724 0.00000 -0.00000 0.00000 0.00000 2.08724 A68 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A69 2.10278 -0.00000 -0.00000 -0.00000 -0.00000 2.10277 A70 2.10501 -0.00000 0.00000 -0.00000 -0.00000 2.10501 A71 2.07864 -0.00000 0.00000 -0.00000 -0.00000 2.07863 A72 2.09954 0.00000 -0.00000 0.00000 0.00000 2.09954 A73 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 A74 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14146 D1 -0.00748 -0.00000 -0.00000 -0.00001 -0.00001 -0.00749 D2 3.07726 -0.00000 0.00000 -0.00003 -0.00003 3.07724 D3 0.00061 0.00000 0.00000 0.00001 0.00002 0.00063 D4 3.12784 0.00000 0.00000 0.00001 0.00001 3.12785 D5 -2.87990 -0.00000 0.00001 -0.00009 -0.00008 -2.87998 D6 -0.81636 -0.00000 0.00002 -0.00011 -0.00009 -0.81645 D7 1.28975 -0.00000 0.00001 -0.00007 -0.00006 1.28969 D8 0.00363 -0.00000 0.00000 -0.00002 -0.00002 0.00361 D9 3.13620 0.00000 0.00000 -0.00000 0.00000 3.13620 D10 -0.01115 0.00000 -0.00001 0.00001 0.00000 -0.01114 D11 3.13000 0.00000 -0.00000 0.00002 0.00002 3.13002 D12 -0.01192 -0.00000 -0.00000 -0.00002 -0.00002 -0.01194 D13 -3.02809 -0.00000 -0.00000 0.00002 0.00002 -3.02807 D14 0.00511 0.00000 -0.00000 0.00002 0.00002 0.00514 D15 -3.12762 0.00000 0.00000 0.00000 0.00001 -3.12762 D16 0.01530 0.00000 0.00001 0.00001 0.00001 0.01531 D17 -3.12587 0.00000 0.00000 -0.00000 -0.00000 -3.12588 D18 3.01858 -0.00000 0.00000 -0.00004 -0.00003 3.01855 D19 -0.12259 -0.00000 -0.00000 -0.00004 -0.00005 -0.12263 D20 1.75178 -0.00000 -0.00000 -0.00003 -0.00004 1.75175 D21 -0.35810 0.00000 -0.00000 -0.00003 -0.00003 -0.35813 D22 -2.44662 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-0.00000 -0.00003 -0.00003 -3.11908 D41 1.93258 0.00000 0.00000 -0.00005 -0.00005 1.93252 D42 -1.10225 0.00000 -0.00000 -0.00003 -0.00003 -1.10228 D43 -2.24131 -0.00000 0.00000 -0.00008 -0.00008 -2.24139 D44 1.00705 -0.00000 0.00000 -0.00006 -0.00006 1.00699 D45 0.13661 -0.00000 -0.00001 0.00004 0.00002 0.13663 D46 -3.00879 -0.00000 -0.00001 0.00002 0.00001 -3.00878 D47 -1.90860 -0.00000 -0.00001 0.00003 0.00002 -1.90858 D48 1.22919 -0.00000 -0.00001 0.00002 0.00001 1.22919 D49 2.29009 0.00000 -0.00002 0.00006 0.00004 2.29014 D50 -0.85531 0.00000 -0.00001 0.00005 0.00003 -0.85527 D51 -3.06469 0.00000 -0.00000 0.00005 0.00005 -3.06465 D52 0.01082 -0.00000 -0.00000 0.00000 0.00000 0.01083 D53 -0.02641 0.00000 -0.00000 0.00002 0.00002 -0.02639 D54 3.04911 -0.00000 0.00000 -0.00002 -0.00002 3.04908 D55 0.02167 0.00000 0.00001 -0.00001 -0.00000 0.02167 D56 3.11037 -0.00000 0.00000 -0.00009 -0.00009 3.11029 D57 -3.01415 0.00000 0.00001 0.00002 0.00003 -3.01413 D58 0.07456 -0.00000 0.00000 -0.00006 -0.00006 0.07449 D59 3.13700 0.00000 -0.00000 0.00002 0.00002 3.13702 D60 -0.05243 0.00000 -0.00000 0.00003 0.00003 -0.05240 D61 0.05920 0.00000 -0.00000 0.00006 0.00006 0.05926 D62 -3.13023 0.00000 -0.00000 0.00008 0.00007 -3.13016 D63 -3.10509 -0.00000 0.00000 -0.00004 -0.00003 -3.10513 D64 0.08481 -0.00000 0.00000 -0.00005 -0.00004 0.08477 D65 0.08499 -0.00000 0.00000 -0.00005 -0.00005 0.08494 D66 -3.00829 -0.00000 0.00001 -0.00006 -0.00006 -3.00835 D67 -0.03712 -0.00000 -0.00000 0.00001 0.00001 -0.03711 D68 3.05381 0.00000 -0.00000 0.00002 0.00002 3.05383 D69 3.04520 -0.00000 -0.00001 -0.00003 -0.00004 3.04516 D70 -0.04226 0.00000 -0.00000 0.00005 0.00005 -0.04221 D71 0.06712 0.00000 0.00000 0.00000 0.00000 0.06712 D72 -3.13591 0.00000 0.00000 -0.00001 -0.00001 -3.13592 D73 -3.07073 -0.00000 -0.00000 0.00002 0.00001 -3.07072 D74 0.00943 0.00000 0.00000 -0.00000 -0.00000 0.00942 D75 0.00645 -0.00000 -0.00000 -0.00001 -0.00002 0.00644 D76 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D77 -3.11945 -0.00000 -0.00000 -0.00001 -0.00001 -3.11946 D78 0.00841 0.00000 -0.00000 0.00001 0.00000 0.00842 D79 -3.00121 0.00000 -0.00003 -0.00003 -0.00007 -3.00128 D80 0.13798 0.00000 -0.00003 -0.00003 -0.00007 0.13792 D81 0.15482 -0.00000 -0.00004 -0.00005 -0.00009 0.15473 D82 -2.98917 -0.00000 -0.00004 -0.00005 -0.00008 -2.98925 D83 -3.13966 0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D84 0.01342 0.00000 -0.00000 -0.00000 -0.00001 0.01341 D85 0.00434 0.00000 -0.00000 -0.00000 -0.00000 0.00433 D86 -3.12578 0.00000 -0.00000 -0.00000 -0.00001 -3.12579 D87 3.13990 0.00000 0.00000 0.00000 0.00000 3.13991 D88 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D89 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D90 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D91 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D92 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D93 3.12865 -0.00000 0.00000 0.00000 0.00000 3.12865 D94 -0.00901 -0.00000 0.00000 0.00000 0.00000 -0.00901 D95 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D97 3.13639 0.00000 0.00000 0.00000 0.00000 3.13640 D98 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D99 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D100 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D101 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D102 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D103 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D104 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D105 -3.13901 0.00000 -0.00000 -0.00000 -0.00000 -3.13901 D106 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000510 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-1.388172D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182985 5.332292 7.762273 2 9 0 -0.081002 7.400537 1.262597 3 9 0 2.967901 10.137840 4.855699 4 8 0 2.681886 5.906264 5.076465 5 1 0 1.732801 5.731055 5.016471 6 7 0 4.848339 6.197368 1.561218 7 7 0 4.819136 8.211733 2.592176 8 7 0 4.677735 7.213289 3.491997 9 7 0 1.863673 7.713505 8.779076 10 7 0 -0.056335 9.157331 15.988247 11 6 0 4.920971 7.550633 1.453956 12 6 0 4.686156 6.024366 2.859938 13 6 0 4.392637 7.499130 4.872861 14 6 0 2.885574 7.299490 5.171026 15 6 0 2.044308 8.086160 4.115449 16 6 0 1.299624 7.381357 3.166365 17 6 0 0.630845 8.090660 2.177383 18 6 0 0.633971 9.488849 2.145240 19 6 0 1.406381 10.171444 3.066660 20 6 0 2.111480 9.475979 4.011056 21 6 0 2.524081 7.829394 6.499799 22 6 0 2.179349 7.104949 7.625666 23 6 0 1.766315 5.490331 9.389342 24 6 0 1.640728 6.836561 9.765855 25 6 0 1.280157 7.311838 11.108711 26 6 0 1.202766 6.436011 12.200752 27 6 0 0.858232 6.906551 13.458892 28 6 0 0.587406 8.270184 13.638617 29 6 0 0.665271 9.156005 12.554008 30 6 0 1.010136 8.674941 11.301013 31 6 0 0.232456 8.759506 14.934388 32 1 0 5.060630 8.063911 0.512370 33 1 0 4.572316 5.087332 3.383940 34 1 0 1.274768 6.298418 3.139577 35 1 0 -0.009579 9.991643 1.422926 36 1 0 2.527847 8.906954 6.623820 37 1 0 1.615877 4.612602 10.004268 38 1 0 1.421071 5.379911 12.081579 39 1 0 0.801036 6.227158 14.302762 40 1 0 0.454513 10.210332 12.699905 41 1 0 1.073039 9.349692 10.454148 42 1 0 4.686174 8.528522 5.065911 43 1 0 4.961343 6.823971 5.516600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186728 0.000000 3 F 5.670763 5.449680 0.000000 4 O 2.791399 4.940849 4.246972 0.000000 5 H 2.810890 4.490949 4.579419 0.966985 0.000000 6 N 6.804818 5.082833 5.469641 4.139471 4.675767 7 N 6.478455 5.141709 3.501499 4.006834 4.642891 8 N 5.291236 5.258409 3.651878 2.863959 3.632310 9 N 2.608836 7.770275 4.742321 4.200586 4.254931 10 N 9.344096 14.830095 11.577609 11.710435 11.632723 11 C 7.225819 5.007882 4.698933 4.565087 5.115350 12 C 5.547766 5.212594 4.884273 2.990658 3.668647 13 C 4.233964 5.749536 2.998826 2.346347 3.197098 14 C 3.328372 4.907810 2.856998 1.411209 1.952630 15 C 4.571908 3.622953 2.368625 2.466172 2.540748 16 C 5.108949 2.351772 3.638021 2.781192 2.516750 17 C 6.419403 1.349010 4.101970 4.169297 3.852593 18 C 7.157336 2.377244 3.635245 5.061714 4.855143 19 C 6.787435 3.625586 2.374897 4.884464 4.860593 20 C 5.589890 4.082703 1.372931 3.768729 3.895987 21 C 2.818812 5.865037 2.868617 2.397751 2.688757 22 C 1.777916 6.759083 4.182459 2.861436 2.982430 23 C 1.686993 8.550173 6.602808 4.428564 4.379620 24 C 2.563437 8.694126 6.063783 4.892836 4.877220 25 C 3.991535 9.940150 7.066465 6.350471 6.310242 26 C 4.677512 11.055388 8.412434 7.295471 7.238217 27 C 6.056792 12.242377 9.429043 8.636630 8.568613 28 C 6.760806 12.424530 9.289486 9.126085 9.060933 29 C 6.315454 11.451400 8.095065 8.398881 8.347716 30 C 5.007150 10.177646 6.893112 7.014650 6.977405 31 C 8.184717 13.742741 10.533871 10.550799 10.477959 32 H 8.264603 5.238251 5.248352 5.580754 6.066596 33 H 4.993867 5.612876 5.499805 2.666273 3.338020 34 H 4.809113 2.564339 4.533534 2.425964 2.013561 35 H 8.167263 2.597043 4.546503 6.105952 5.839697 36 H 3.767388 6.149642 2.198859 3.379671 3.647191 37 H 2.422005 9.331066 7.672287 5.205111 5.112996 38 H 4.386249 11.108084 8.788852 7.137109 7.080694 39 H 6.744522 13.122528 10.451591 9.421525 9.346096 40 H 7.152839 11.789561 8.237351 9.033440 8.985160 41 H 4.961620 9.466553 5.962744 6.585216 6.564918 42 H 4.873623 6.201896 2.363589 3.300532 4.068252 43 H 3.871359 6.622252 3.923306 2.496363 3.445008 6 7 8 9 10 6 N 0.000000 7 N 2.263050 0.000000 8 N 2.188404 1.351504 0.000000 9 N 7.956405 6.874645 6.010189 0.000000 10 N 15.522769 14.287025 13.503591 7.598895 0.000000 11 C 1.359452 1.320215 2.080043 7.939206 15.446704 12 C 1.320192 2.207704 1.346516 6.771691 14.305914 13 C 3.587371 2.427185 1.438670 4.658341 12.086968 14 C 4.254155 3.349824 2.457318 3.772760 11.363040 15 C 4.237242 3.167933 2.843507 4.681979 12.104687 16 C 4.070836 3.661446 3.397928 5.650752 13.015120 17 C 4.663848 4.210523 4.344573 6.726401 13.869029 18 C 5.379203 4.398452 4.831558 6.976517 13.864172 19 C 5.468703 3.963900 4.430954 6.235566 13.043595 20 C 4.923555 3.308012 3.460470 5.089375 12.175962 21 C 5.696952 4.547854 3.750291 2.375853 9.922329 22 C 6.687656 5.790464 4.831241 1.341770 8.896253 23 C 8.442648 7.932668 6.798796 2.307467 7.766240 24 C 8.832520 7.965868 6.980447 1.338831 6.854498 25 C 10.253223 9.266367 8.340718 2.434959 5.385344 26 C 11.249304 10.419024 9.408612 3.711691 4.830738 27 C 12.568951 11.639492 10.678093 4.854148 3.507147 28 C 12.973654 11.829405 10.990984 5.055085 2.592719 29 C 12.128191 10.834406 10.099211 4.215102 3.509233 30 C 10.757964 9.516664 8.750340 2.830733 4.831172 31 C 14.377504 13.178312 12.372534 6.453127 1.162877 32 H 2.151542 2.098990 3.122233 8.870273 16.336513 33 H 2.151902 3.232599 2.131310 6.583391 14.030604 34 H 3.907919 4.064845 3.541380 5.844077 13.230024 35 H 6.165631 5.277472 5.828483 7.925397 14.589271 36 H 6.193261 4.689083 4.159187 2.551583 9.717673 37 H 9.178528 8.840460 7.651681 3.343366 7.697978 38 H 11.094701 10.469710 9.367393 4.067933 5.631491 39 H 13.368938 12.538800 11.527094 5.818035 3.487385 40 H 12.628537 11.189751 10.564253 4.857239 3.490411 41 H 10.162394 8.782870 8.125860 2.471452 5.651437 42 H 4.212298 2.497479 2.051125 4.734803 11.924102 43 H 4.006302 3.240118 2.081110 4.585911 11.843861 11 12 13 14 15 11 C 0.000000 12 C 2.088400 0.000000 13 C 3.459870 2.512556 0.000000 14 C 4.245294 3.195178 1.549192 0.000000 15 C 3.955442 3.578639 2.536321 1.562313 0.000000 16 C 4.009383 3.661136 3.534505 2.557460 1.397162 17 C 4.384081 4.602282 4.665468 3.830360 2.398750 18 C 4.755305 5.378999 5.052372 4.361007 2.799698 19 C 4.671382 5.291305 4.395606 3.855449 2.419776 20 C 4.258985 4.457315 3.139158 2.584928 1.395351 21 C 5.593149 4.602312 2.499500 1.475504 2.445657 22 C 6.767949 5.492167 3.554147 2.561612 3.647278 23 C 8.784478 7.172432 5.597450 4.724404 5.884689 24 C 8.964238 7.591178 5.652734 4.782928 5.800989 25 C 10.321184 9.016688 6.971975 6.150904 7.077374 26 C 11.426332 9.977688 8.062474 7.279731 8.294776 27 C 12.690121 11.303498 9.303929 8.541267 9.492006 28 C 12.952356 11.748334 9.587116 8.827453 9.635723 29 C 11.995806 10.952153 8.697041 7.929995 8.617168 30 C 10.654728 9.580731 7.358328 6.556361 7.283441 31 C 14.323603 13.157080 10.960383 10.222227 10.990253 32 H 1.081453 3.132259 4.447366 5.197911 4.699028 33 H 3.148691 1.079616 2.840060 3.306421 3.989849 34 H 4.207631 3.433783 3.763919 2.779141 2.177278 35 H 5.501801 6.313019 6.123248 5.447738 3.885742 36 H 5.856120 5.209070 2.919806 2.196023 2.683177 37 H 9.626189 7.903236 6.509515 5.673775 6.850354 38 H 11.397706 9.803813 8.080031 7.320198 8.436316 39 H 13.557923 12.086087 10.170573 9.427821 10.429908 40 H 12.389295 11.500176 9.171808 8.430129 8.985123 41 H 9.952219 9.043474 6.752413 5.949789 6.535976 42 H 3.749349 3.337231 1.087695 2.182596 2.842273 43 H 4.127317 2.788001 1.092551 2.157396 3.473534 16 17 18 19 20 16 C 0.000000 17 C 1.388692 0.000000 18 C 2.434607 1.398561 0.000000 19 C 2.793909 2.392056 1.382594 0.000000 20 C 2.400011 2.733815 2.380014 1.368474 0.000000 21 C 3.579359 4.726086 5.028766 4.303591 3.012528 22 C 4.553645 5.749198 6.173025 5.548460 4.323401 23 C 6.520676 7.750056 8.351489 7.875194 6.703021 24 C 6.630718 7.757419 8.131541 7.487028 6.348689 25 C 7.942674 8.988704 9.246661 8.536267 7.466680 26 C 9.084228 10.175111 10.524099 9.870489 8.782840 27 C 10.312922 11.345760 11.606777 10.906809 9.870876 28 C 10.534008 11.462723 11.557899 10.772734 9.821745 29 C 9.574947 10.431227 10.414135 9.570273 8.670406 30 C 8.241945 9.150185 9.199572 8.378610 7.416070 31 C 11.896407 12.780738 12.816219 12.008940 11.106901 32 H 4.653465 4.732439 4.928693 4.931493 4.788760 33 H 4.002549 5.100094 6.034756 5.997667 5.070425 34 H 1.083555 2.133680 3.402672 3.875948 3.399479 35 H 3.401056 2.143147 1.090273 2.176954 3.385737 36 H 3.973660 4.902628 4.897248 3.938275 2.706231 37 H 7.383964 8.621329 9.300873 8.892413 7.734122 38 H 9.137919 10.298821 10.781174 10.209200 9.076771 39 H 11.207145 12.268922 12.588562 11.923667 10.871583 40 H 9.980265 10.735342 10.580817 9.680236 8.875861 41 H 7.552315 8.383648 8.321665 7.440523 6.527461 42 H 4.048824 4.998101 5.086540 4.177708 2.939293 43 H 4.386624 5.613207 6.098671 5.463107 4.173910 21 22 23 24 25 21 C 0.000000 22 C 1.382475 0.000000 23 C 3.794059 2.426549 0.000000 24 C 3.526068 2.223186 1.403520 0.000000 25 C 4.801800 3.603186 2.551561 1.469408 0.000000 26 C 6.015668 4.725738 3.019259 2.506187 1.402004 27 C 7.214961 5.984249 4.403581 3.775674 2.421906 28 C 7.409975 6.328320 5.212844 4.261812 2.792625 29 C 6.470589 5.548677 4.966344 3.755680 2.422379 30 C 5.104766 4.164146 3.790518 2.476690 1.402833 31 C 8.789707 7.742439 6.617232 5.691632 4.222467 32 H 6.506795 7.734362 9.812056 9.941283 11.275638 33 H 4.628471 5.271557 6.640851 7.237600 8.686704 34 H 3.898174 4.646908 6.320933 6.658160 8.033315 35 H 6.072017 7.183201 9.320911 9.070971 10.132087 36 H 1.084680 2.091021 4.461093 3.865992 4.920912 37 H 4.842922 3.490995 1.082208 2.236840 2.935708 38 H 6.194583 4.837964 2.716528 2.744568 2.167642 39 H 8.149987 6.874146 5.061262 4.654028 3.407059 40 H 6.956529 6.194059 5.912619 4.625806 3.408057 41 H 4.478137 3.776652 4.063140 2.666804 2.150395 42 H 2.686905 3.855266 6.037237 5.850380 7.042492 43 H 2.813858 3.502370 5.194702 5.392848 6.712737 26 27 28 29 30 26 C 0.000000 27 C 1.386733 0.000000 28 C 2.410459 1.401835 0.000000 29 C 2.795006 2.432302 1.402541 0.000000 30 C 2.420628 2.794050 2.409756 1.385767 0.000000 31 C 3.716570 2.449924 1.429842 2.451683 3.716632 32 H 12.415774 13.660602 13.869053 12.865181 11.540133 33 H 9.534620 10.890759 11.452880 10.766116 9.393621 34 H 9.062506 10.345607 10.704680 9.857424 8.504524 35 H 11.413756 12.455334 12.350827 11.182786 10.017491 36 H 6.242080 7.314877 7.306036 6.220799 4.922744 37 H 2.884445 4.215526 5.257771 5.295974 4.307095 38 H 1.084992 2.131762 3.387188 3.879860 3.411066 39 H 2.150222 1.084880 2.158861 3.413901 3.878899 40 H 3.880018 3.413798 2.159402 1.085039 2.150126 41 H 3.399557 3.878603 3.397355 2.147836 1.084631 42 H 8.210888 9.366219 9.505679 8.522499 7.239557 43 H 7.678235 8.939929 9.337559 8.568531 7.245520 31 32 33 34 35 31 C 0.000000 32 H 15.224641 0.000000 33 H 12.873698 4.164659 0.000000 34 H 12.093839 4.934767 3.521400 0.000000 35 H 13.569685 5.500207 6.992253 4.270404 0.000000 36 H 8.622998 6.668998 5.409824 4.529306 5.887646 37 H 6.589139 10.671175 7.265992 7.076886 10.257466 38 H 4.579628 12.421627 9.255532 8.990242 11.701355 39 H 2.671146 14.549663 11.607861 11.173460 13.443163 40 H 2.673410 13.204523 11.401256 10.362228 11.288643 41 H 4.596460 10.788562 8.966633 7.928047 9.118505 42 H 10.829395 4.592473 3.831942 4.507972 6.120633 43 H 10.714634 5.156513 2.777679 4.417837 7.176515 36 37 38 39 40 36 H 0.000000 37 H 5.540810 0.000000 38 H 6.591822 2.223046 0.000000 39 H 8.314405 4.663455 2.456813 0.000000 40 H 6.551055 6.320587 4.964830 4.307541 0.000000 41 H 4.121152 4.789268 4.304511 4.963470 2.483284 42 H 2.688618 7.010600 8.354294 10.281536 8.888943 43 H 3.389197 6.018426 7.597221 9.739660 9.131201 41 42 43 41 H 0.000000 42 H 6.539279 0.000000 43 H 6.773297 1.784470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397068 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3929756759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3481895058 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000033 -0.000019 0.000005 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2290 2110. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2878 228. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 5 cycles NFock= 5 Conv=0.97D-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 0.000000228 -0.000001060 -0.000001642 2 9 -0.000000629 0.000000535 0.000000345 3 9 0.000001058 0.000002717 0.000003343 4 8 -0.000001530 0.000000475 -0.000000892 5 1 0.000001700 0.000000105 0.000000027 6 7 -0.000001614 -0.000000089 0.000002199 7 7 -0.000001067 0.000001979 -0.000000254 8 7 -0.000001118 0.000001547 0.000000349 9 7 -0.000000511 0.000000085 0.000000564 10 7 0.000000532 -0.000000709 0.000001281 11 6 0.000000475 0.000000366 0.000000637 12 6 0.000000263 -0.000000963 -0.000003181 13 6 0.000000866 0.000000935 -0.000001868 14 6 0.000002019 -0.000002801 0.000000893 15 6 -0.000000971 0.000004048 -0.000000703 16 6 -0.000001375 -0.000000863 -0.000000323 17 6 -0.000000071 -0.000001940 0.000000426 18 6 -0.000001664 0.000003081 0.000000816 19 6 0.000000805 -0.000000170 0.000001415 20 6 -0.000002121 -0.000002901 -0.000004579 21 6 -0.000000315 0.000002364 0.000000463 22 6 0.000000249 -0.000000562 -0.000000292 23 6 0.000000261 -0.000000152 0.000002061 24 6 0.000000934 -0.000000054 -0.000002528 25 6 0.000000219 -0.000001390 0.000000988 26 6 0.000000428 -0.000000801 0.000000359 27 6 0.000000887 -0.000001982 0.000000094 28 6 0.000000103 0.000000222 0.000001799 29 6 0.000000595 -0.000000491 -0.000000750 30 6 0.000000101 0.000000659 0.000000923 31 6 0.000001058 -0.000001844 -0.000001875 32 1 -0.000000702 0.000001017 0.000000348 33 1 -0.000000055 0.000000669 -0.000000616 34 1 0.000000259 0.000000625 0.000000451 35 1 -0.000000003 -0.000000005 0.000000295 36 1 -0.000000137 -0.000000241 -0.000000027 37 1 0.000000401 -0.000000143 -0.000000431 38 1 0.000000549 -0.000000169 -0.000000081 39 1 0.000000775 -0.000000661 -0.000000213 40 1 0.000000407 -0.000000823 0.000000346 41 1 0.000000186 -0.000000672 0.000000354 42 1 -0.000000524 -0.000000213 -0.000000336 43 1 -0.000000946 0.000000268 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004579 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004002 RMS 0.000000628 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= -1.37D-09 DEPred=-1.39D-09 R= 9.89D-01 Trust test= 9.89D-01 RLast= 3.54D-04 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00276 0.00554 0.00688 0.01134 Eigenvalues --- 0.01305 0.01420 0.01545 0.01584 0.01794 Eigenvalues --- 0.01823 0.01842 0.01957 0.02016 0.02055 Eigenvalues --- 0.02062 0.02123 0.02127 0.02134 0.02165 Eigenvalues --- 0.02167 0.02189 0.02195 0.02200 0.02249 Eigenvalues --- 0.02288 0.02367 0.02390 0.02449 0.02497 Eigenvalues --- 0.02531 0.03749 0.04566 0.05341 0.05459 Eigenvalues --- 0.05643 0.06486 0.06554 0.07335 0.07369 Eigenvalues --- 0.08076 0.08403 0.09234 0.12412 0.12936 Eigenvalues --- 0.15606 0.15847 0.15875 0.15913 0.15984 Eigenvalues --- 0.16001 0.16005 0.16009 0.16060 0.16133 Eigenvalues --- 0.16170 0.16516 0.19208 0.20995 0.22048 Eigenvalues --- 0.22963 0.23192 0.23320 0.23685 0.23961 Eigenvalues --- 0.23998 0.24524 0.24736 0.24878 0.25006 Eigenvalues --- 0.25072 0.25321 0.25887 0.25900 0.26314 Eigenvalues --- 0.27116 0.29441 0.32992 0.33779 0.34233 Eigenvalues --- 0.34424 0.34904 0.35013 0.35260 0.35294 Eigenvalues --- 0.35313 0.35386 0.35438 0.35562 0.35736 Eigenvalues --- 0.35900 0.36027 0.36405 0.38297 0.40220 Eigenvalues --- 0.40915 0.41376 0.41543 0.41749 0.42346 Eigenvalues --- 0.43720 0.44390 0.44719 0.45357 0.45857 Eigenvalues --- 0.46405 0.46541 0.46807 0.47895 0.48541 Eigenvalues --- 0.49055 0.51409 0.52224 0.52352 0.53643 Eigenvalues --- 0.54107 0.54676 0.55120 0.56623 0.58563 Eigenvalues --- 0.60120 0.66532 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.53433603D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96639 0.10496 -0.12812 0.05677 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 0.00000 0.00000 0.00000 0.00000 3.35978 R2 3.18795 0.00000 0.00000 0.00000 0.00000 3.18796 R3 2.54926 -0.00000 0.00000 -0.00000 -0.00000 2.54926 R4 2.59446 0.00000 0.00000 0.00001 0.00001 2.59447 R5 1.82734 -0.00000 0.00000 -0.00000 -0.00000 1.82734 R6 2.66680 -0.00000 -0.00000 -0.00000 -0.00000 2.66679 R7 2.56899 0.00000 -0.00000 0.00000 0.00000 2.56899 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55397 -0.00000 -0.00000 -0.00000 -0.00000 2.55397 R10 2.49484 -0.00000 -0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 0.00000 0.00000 0.00000 0.00000 2.54455 R12 2.71869 -0.00000 -0.00000 -0.00000 -0.00000 2.71869 R13 2.53558 0.00000 0.00000 0.00000 0.00000 2.53558 R14 2.53002 -0.00000 -0.00000 -0.00000 -0.00000 2.53002 R15 2.19752 0.00000 -0.00000 0.00000 0.00000 2.19752 R16 2.04365 -0.00000 -0.00000 -0.00000 -0.00000 2.04365 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92755 -0.00000 0.00000 -0.00000 -0.00000 2.92755 R19 2.05545 -0.00000 0.00000 -0.00000 -0.00000 2.05544 R20 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R21 2.95234 0.00000 0.00000 0.00001 0.00001 2.95235 R22 2.78830 0.00000 0.00000 0.00000 0.00000 2.78830 R23 2.64025 0.00000 -0.00000 0.00000 0.00000 2.64026 R24 2.63683 -0.00000 -0.00000 -0.00000 -0.00000 2.63683 R25 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R26 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R27 2.64290 0.00000 0.00000 0.00000 0.00000 2.64290 R28 2.61272 0.00000 -0.00000 0.00000 -0.00000 2.61272 R29 2.06032 -0.00000 -0.00000 -0.00000 -0.00000 2.06032 R30 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R31 2.61250 0.00000 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0.00000 1.78711 A4 1.78456 -0.00000 -0.00000 -0.00000 -0.00000 1.78456 A5 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A6 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A7 2.24876 -0.00000 -0.00000 0.00000 -0.00000 2.24876 A8 1.95593 -0.00000 -0.00000 -0.00000 -0.00000 1.95592 A9 2.01123 0.00000 0.00000 0.00000 0.00000 2.01123 A10 2.15083 0.00000 -0.00000 0.00000 0.00000 2.15083 A11 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A12 1.92499 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 2.21950 0.00000 -0.00000 0.00000 -0.00000 2.21950 A14 2.13870 0.00000 0.00000 0.00000 0.00000 2.13870 A15 1.93040 -0.00000 -0.00000 -0.00000 -0.00001 1.93040 A16 1.88064 0.00000 0.00000 0.00000 0.00000 1.88064 A17 1.91729 0.00000 -0.00000 0.00000 0.00000 1.91729 A18 1.92872 0.00000 -0.00000 0.00000 0.00000 1.92872 A19 1.88950 -0.00000 -0.00000 -0.00001 -0.00001 1.88950 A20 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A21 1.82837 -0.00000 0.00000 -0.00000 -0.00000 1.82837 A22 1.95424 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0.00001 0.00000 0.00063 D4 3.12785 0.00000 -0.00001 0.00000 -0.00001 3.12784 D5 -2.87998 0.00000 -0.00002 -0.00001 -0.00003 -2.88000 D6 -0.81645 -0.00000 -0.00002 -0.00001 -0.00004 -0.81649 D7 1.28969 -0.00000 -0.00001 -0.00002 -0.00004 1.28965 D8 0.00361 -0.00000 -0.00001 0.00000 -0.00001 0.00361 D9 3.13620 0.00000 -0.00000 0.00000 -0.00000 3.13620 D10 -0.01114 0.00000 0.00001 -0.00000 0.00000 -0.01114 D11 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D12 -0.01194 -0.00000 0.00001 -0.00001 -0.00000 -0.01194 D13 -3.02807 -0.00000 0.00000 -0.00001 -0.00000 -3.02808 D14 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D15 -3.12762 -0.00000 -0.00000 0.00000 -0.00000 -3.12762 D16 0.01531 -0.00000 -0.00001 0.00001 -0.00000 0.01531 D17 -3.12588 0.00000 -0.00000 0.00000 0.00000 -3.12588 D18 3.01855 -0.00000 -0.00001 0.00001 0.00000 3.01855 D19 -0.12263 -0.00000 0.00000 0.00000 0.00000 -0.12263 D20 1.75175 0.00000 0.00000 0.00000 0.00001 1.75175 D21 -0.35813 0.00000 0.00000 0.00000 0.00001 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D58 0.07449 0.00000 -0.00000 -0.00001 -0.00001 0.07448 D59 3.13702 0.00000 -0.00000 0.00000 0.00000 3.13702 D60 -0.05240 -0.00000 0.00000 0.00000 0.00000 -0.05239 D61 0.05926 0.00000 0.00000 0.00001 0.00001 0.05927 D62 -3.13016 0.00000 0.00000 0.00001 0.00001 -3.13015 D63 -3.10513 -0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.08477 -0.00000 -0.00001 -0.00001 -0.00002 0.08475 D65 0.08494 0.00000 -0.00000 -0.00000 -0.00001 0.08494 D66 -3.00835 -0.00000 -0.00001 -0.00001 -0.00002 -3.00836 D67 -0.03711 -0.00000 0.00000 -0.00000 -0.00000 -0.03712 D68 3.05383 0.00000 0.00001 0.00001 0.00001 3.05384 D69 3.04516 0.00000 0.00001 0.00002 0.00003 3.04520 D70 -0.04221 -0.00000 0.00000 0.00001 0.00001 -0.04220 D71 0.06712 0.00000 -0.00000 0.00002 0.00002 0.06713 D72 -3.13592 0.00000 -0.00000 0.00001 0.00001 -3.13591 D73 -3.07072 -0.00000 0.00000 0.00000 0.00001 -3.07071 D74 0.00942 0.00000 -0.00000 0.00000 0.00000 0.00943 D75 0.00644 -0.00000 0.00000 -0.00001 -0.00000 0.00644 D76 3.13432 -0.00000 -0.00000 -0.00001 -0.00001 3.13431 D77 -3.11946 0.00000 0.00001 0.00000 0.00001 -3.11946 D78 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D79 -3.00128 0.00000 0.00006 -0.00000 0.00005 -3.00123 D80 0.13792 0.00000 0.00006 -0.00000 0.00005 0.13797 D81 0.15473 0.00000 0.00006 -0.00000 0.00006 0.15479 D82 -2.98925 0.00000 0.00006 -0.00000 0.00006 -2.98919 D83 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13965 D84 0.01341 0.00000 0.00001 0.00000 0.00001 0.01342 D85 0.00433 0.00000 0.00000 0.00000 0.00000 0.00434 D86 -3.12579 0.00000 0.00001 0.00000 0.00001 -3.12578 D87 3.13991 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D88 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D89 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D90 3.13941 0.00000 -0.00000 0.00000 -0.00000 3.13941 D91 -0.00170 0.00000 -0.00000 0.00000 0.00000 -0.00170 D92 -3.13936 -0.00000 0.00000 -0.00000 0.00000 -3.13936 D93 3.12865 0.00000 -0.00000 0.00000 -0.00000 3.12865 D94 -0.00901 -0.00000 -0.00000 -0.00000 -0.00000 -0.00901 D95 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D96 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D97 3.13640 -0.00000 -0.00000 -0.00000 -0.00000 3.13639 D98 -0.00337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D99 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D100 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D101 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D102 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00172 D103 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D104 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D105 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D106 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.179298D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183002 5.332301 7.762272 2 9 0 -0.081035 7.400576 1.262630 3 9 0 2.967946 10.137850 4.855699 4 8 0 2.681883 5.906273 5.076461 5 1 0 1.732796 5.731067 5.016499 6 7 0 4.848295 6.197332 1.561218 7 7 0 4.819130 8.211705 2.592164 8 7 0 4.677723 7.213266 3.491990 9 7 0 1.863674 7.713514 8.779075 10 7 0 -0.056380 9.157305 15.988242 11 6 0 4.920949 7.550596 1.453949 12 6 0 4.686123 6.024338 2.859939 13 6 0 4.392643 7.499119 4.872853 14 6 0 2.885582 7.299495 5.171028 15 6 0 2.044321 8.086180 4.115452 16 6 0 1.299609 7.381381 3.166386 17 6 0 0.630842 8.090690 2.177400 18 6 0 0.634013 9.488880 2.145233 19 6 0 1.406449 10.171466 3.066638 20 6 0 2.111528 9.475994 4.011042 21 6 0 2.524094 7.829405 6.499800 22 6 0 2.179356 7.104959 7.625666 23 6 0 1.766336 5.490339 9.389345 24 6 0 1.640738 6.836569 9.765854 25 6 0 1.280161 7.311840 11.108711 26 6 0 1.202841 6.436021 12.200763 27 6 0 0.858297 6.906554 13.458902 28 6 0 0.587387 8.270172 13.638615 29 6 0 0.665182 9.155986 12.553994 30 6 0 1.010058 8.674929 11.301001 31 6 0 0.232423 8.759486 14.934384 32 1 0 5.060606 8.063868 0.512361 33 1 0 4.572274 5.087307 3.383945 34 1 0 1.274731 6.298443 3.139615 35 1 0 -0.009515 9.991681 1.422906 36 1 0 2.527861 8.906965 6.623819 37 1 0 1.615899 4.612610 10.004272 38 1 0 1.421216 5.379934 12.081599 39 1 0 0.801158 6.227168 14.302782 40 1 0 0.454359 10.210302 12.699882 41 1 0 1.072907 9.349672 10.454126 42 1 0 4.686192 8.528508 5.065897 43 1 0 4.961342 6.823954 5.516592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186722 0.000000 3 F 5.670768 5.449687 0.000000 4 O 2.791399 4.940846 4.246977 0.000000 5 H 2.810867 4.490965 4.579432 0.966984 0.000000 6 N 6.804788 5.082838 5.469644 4.139443 4.675757 7 N 6.478438 5.141713 3.501501 4.006816 4.642890 8 N 5.291216 5.258413 3.651880 2.863941 3.632305 9 N 2.608838 7.770248 4.742331 4.200588 4.254904 10 N 9.344093 14.830049 11.577631 11.710434 11.632687 11 C 7.225796 5.007888 4.698937 4.565064 5.115346 12 C 5.547739 5.212602 4.884278 2.990633 3.668638 13 C 4.233953 5.749540 2.998826 2.346341 3.197097 14 C 3.328366 4.907811 2.857005 1.411206 1.952630 15 C 4.571913 3.622952 2.368628 2.466175 2.540766 16 C 5.108941 2.351772 3.638028 2.781188 2.516764 17 C 6.419401 1.349010 4.101976 4.169292 3.852610 18 C 7.157349 2.377245 3.635248 5.061713 4.855167 19 C 6.787454 3.625586 2.374899 4.884464 4.860618 20 C 5.589904 4.082702 1.372935 3.768730 3.896005 21 C 2.818813 5.865027 2.868622 2.397756 2.688747 22 C 1.777918 6.759066 4.182466 2.861438 2.982406 23 C 1.686995 8.550163 6.602816 4.428567 4.379596 24 C 2.563437 8.694102 6.063791 4.892835 4.877190 25 C 3.991535 9.940122 7.066478 6.350471 6.310212 26 C 4.677512 11.055381 8.412438 7.295470 7.238195 27 C 6.056791 12.242363 9.429051 8.636629 8.568588 28 C 6.760805 12.424492 9.289505 9.126085 9.060901 29 C 6.315453 11.451341 8.095093 8.398882 8.347677 30 C 5.007151 10.177590 6.893140 7.014653 6.977366 31 C 8.184714 13.742698 10.533891 10.550798 10.477924 32 H 8.264580 5.238256 5.248353 5.580730 6.066592 33 H 4.993836 5.612884 5.499810 2.666251 3.338008 34 H 4.809090 2.564346 4.533539 2.425952 2.013562 35 H 8.167283 2.597042 4.546505 6.105951 5.839725 36 H 3.767390 6.149625 2.198863 3.379674 3.647182 37 H 2.422008 9.331057 7.672295 5.205114 5.112973 38 H 4.386248 11.108098 8.788844 7.137106 7.080679 39 H 6.744520 13.122527 10.451593 9.421524 9.346076 40 H 7.152838 11.789483 8.237389 9.033442 8.985117 41 H 4.961619 9.466475 5.962784 6.585218 6.564873 42 H 4.873616 6.201896 2.363585 3.300527 4.068251 43 H 3.871341 6.622254 3.923304 2.496355 3.444997 6 7 8 9 10 6 N 0.000000 7 N 2.263052 0.000000 8 N 2.188401 1.351504 0.000000 9 N 7.956396 6.874648 6.010190 0.000000 10 N 15.522767 14.287045 13.503604 7.598897 0.000000 11 C 1.359452 1.320215 2.080039 7.939203 15.446715 12 C 1.320190 2.207707 1.346518 6.771684 14.305914 13 C 3.587366 2.427182 1.438667 4.658350 12.086987 14 C 4.254143 3.349817 2.457310 3.772759 11.363042 15 C 4.237232 3.167922 2.843500 4.681976 12.104685 16 C 4.070837 3.661448 3.397931 5.650731 13.015091 17 C 4.663839 4.210515 4.344568 6.726385 13.869005 18 C 5.379176 4.398423 4.831538 6.976521 13.864180 19 C 5.468669 3.963860 4.430926 6.235585 13.043629 20 C 4.923531 3.307983 3.460449 5.089391 12.175989 21 C 5.696944 4.547853 3.750289 2.375853 9.922333 22 C 6.687641 5.790460 4.831236 1.341770 8.896253 23 C 8.442623 7.932657 6.798783 2.307469 7.766233 24 C 8.832502 7.965864 6.980440 1.338830 6.854498 25 C 10.253211 9.266371 8.340718 2.434961 5.385342 26 C 11.249277 10.419010 9.408594 3.711690 4.830737 27 C 12.568929 11.639485 10.678081 4.854148 3.507146 28 C 12.973648 11.829419 10.990992 5.055088 2.592718 29 C 12.128198 10.834436 10.099236 4.215107 3.509233 30 C 10.757970 9.516692 8.750364 2.830740 4.831171 31 C 14.377499 13.178328 12.372545 6.453128 1.162877 32 H 2.151543 2.098988 3.122229 8.870270 16.336525 33 H 2.151900 3.232602 2.131313 6.583381 14.030596 34 H 3.907931 4.064855 3.541388 5.844039 13.229972 35 H 6.165593 5.277433 5.828456 7.925409 14.589291 36 H 6.193259 4.689087 4.159191 2.551588 9.717685 37 H 9.178501 8.840448 7.651666 3.343367 7.697965 38 H 11.094657 10.469676 9.367354 4.067927 5.631490 39 H 13.368907 12.538782 11.527071 5.818033 3.487384 40 H 12.628556 11.189797 10.564293 4.857246 3.490411 41 H 10.162412 8.782915 8.125901 2.471462 5.651436 42 H 4.212296 2.497477 2.051125 4.734819 11.924135 43 H 4.006298 3.240117 2.081110 4.585919 11.843880 11 12 13 14 15 11 C 0.000000 12 C 2.088400 0.000000 13 C 3.459864 2.512555 0.000000 14 C 4.245285 3.195169 1.549190 0.000000 15 C 3.955431 3.578635 2.536319 1.562318 0.000000 16 C 4.009386 3.661141 3.534509 2.557461 1.397163 17 C 4.384073 4.602279 4.665466 3.830360 2.398747 18 C 4.755274 5.378982 5.052362 4.361009 2.799695 19 C 4.671342 5.291281 4.395590 3.855452 2.419774 20 C 4.258958 4.457298 3.139146 2.584932 1.395349 21 C 5.593145 4.602307 2.499505 1.475505 2.445656 22 C 6.767940 5.492156 3.554150 2.561610 3.647277 23 C 8.784461 7.172410 5.597445 4.724400 5.884694 24 C 8.964228 7.591162 5.652735 4.782924 5.800987 25 C 10.321181 9.016678 6.971983 6.150903 7.077374 26 C 11.426313 9.977662 8.062462 7.279724 8.294780 27 C 12.690108 11.303477 9.303923 8.541262 9.492009 28 C 12.952361 11.748331 9.587132 8.827455 9.635723 29 C 11.995826 10.952164 8.697075 7.930002 8.617163 30 C 10.654746 9.580742 7.358362 6.556369 7.283436 31 C 14.323611 13.157078 10.960400 10.222228 10.990251 32 H 1.081453 3.132258 4.447360 5.197901 4.699015 33 H 3.148690 1.079616 2.840062 3.306413 3.989849 34 H 4.207643 3.433795 3.763923 2.779134 2.177276 35 H 5.501757 6.312994 6.123234 5.447740 3.885740 36 H 5.856122 5.209072 2.919816 2.196025 2.683170 37 H 9.626169 7.903211 6.509509 5.673772 6.850360 38 H 11.397669 9.803769 8.079997 7.320183 8.436322 39 H 13.557900 12.086057 10.170555 9.427813 10.429913 40 H 12.389329 11.500200 9.171858 8.430141 8.985116 41 H 9.952251 9.043498 6.752467 5.949802 6.535966 42 H 3.749346 3.337232 1.087694 2.182595 2.842267 43 H 4.127313 2.787999 1.092550 2.157390 3.473532 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398563 0.000000 19 C 2.793911 2.392057 1.382594 0.000000 20 C 2.400012 2.733815 2.380012 1.368473 0.000000 21 C 3.579349 4.726079 5.028769 4.303601 3.012537 22 C 4.553629 5.749188 6.173030 5.548476 4.323414 23 C 6.520667 7.750054 8.351505 7.875221 6.703040 24 C 6.630698 7.757406 8.131550 7.487051 6.348706 25 C 7.942653 8.988690 9.246672 8.536296 7.466702 26 C 9.084219 10.175113 10.524125 9.870525 8.782863 27 C 10.312910 11.345758 11.606801 10.906846 9.870900 28 C 10.533983 11.462703 11.557909 10.772766 9.821771 29 C 9.574910 10.431191 10.414130 9.570298 8.670430 30 C 8.241909 9.150149 9.199566 8.378633 7.416093 31 C 11.896379 12.780715 12.816227 12.008973 11.106927 32 H 4.653465 4.732429 4.928656 4.931447 4.788729 33 H 4.002555 5.100093 6.034745 5.997650 5.070413 34 H 1.083555 2.133682 3.402676 3.875949 3.399477 35 H 3.401058 2.143148 1.090273 2.176954 3.385736 36 H 3.973645 4.902614 4.897245 3.938282 2.706239 37 H 7.383956 8.621328 9.300892 8.892441 7.734142 38 H 9.137921 10.298837 10.781210 10.209237 9.076791 39 H 11.207140 12.268929 12.588594 11.923708 10.871608 40 H 9.980219 10.735293 10.580800 9.680257 8.875886 41 H 7.552266 8.383595 8.321641 7.440537 6.527482 42 H 4.048825 4.998096 5.086525 4.177686 2.939275 43 H 4.386625 5.613204 6.098661 5.463093 4.173899 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526066 2.223184 1.403520 0.000000 25 C 4.801802 3.603187 2.551558 1.469410 0.000000 26 C 6.015663 4.725736 3.019257 2.506188 1.402004 27 C 7.214959 5.984247 4.403577 3.775675 2.421906 28 C 7.409979 6.328322 5.212839 4.261813 2.792625 29 C 6.470597 5.548681 4.966338 3.755680 2.422379 30 C 5.104776 4.164151 3.790514 2.476692 1.402834 31 C 8.789710 7.742440 6.617225 5.691632 4.222465 32 H 6.506789 7.734353 9.812039 9.941272 11.275635 33 H 4.628467 5.271544 6.640825 7.237581 8.686689 34 H 3.898153 4.646877 6.320905 6.658121 8.033274 35 H 6.072023 7.183213 9.320938 9.070989 10.132109 36 H 1.084680 2.091024 4.461098 3.865994 4.920919 37 H 4.842923 3.490996 1.082208 2.236839 2.935702 38 H 6.194572 4.837957 2.716529 2.744568 2.167641 39 H 8.149982 6.874143 5.061260 4.654029 3.407059 40 H 6.956542 6.194065 5.912612 4.625807 3.408057 41 H 4.478152 3.776660 4.063134 2.666804 2.150394 42 H 2.686911 3.855273 6.037237 5.850388 7.042508 43 H 2.813860 3.502370 5.194690 5.392846 6.712743 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410459 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794051 2.409756 1.385766 0.000000 31 C 3.716569 2.449923 1.429840 2.451683 3.716630 32 H 12.415756 13.660590 13.869059 12.865201 11.540151 33 H 9.534590 10.890733 11.452870 10.766119 9.393625 34 H 9.062478 10.345575 10.704633 9.857365 8.504467 35 H 11.413796 12.455373 12.350848 11.182787 10.017491 36 H 6.242080 7.314879 7.306047 6.220817 4.922763 37 H 2.884444 4.215520 5.257761 5.295962 4.307085 38 H 1.084992 2.131762 3.387189 3.879860 3.411066 39 H 2.150222 1.084879 2.158861 3.413902 3.878900 40 H 3.880018 3.413800 2.159403 1.085039 2.150125 41 H 3.399557 3.878603 3.397355 2.147836 1.084631 42 H 8.210880 9.366219 9.505706 8.522549 7.239607 43 H 7.678213 8.939915 9.337574 8.568570 7.245559 31 32 33 34 35 31 C 0.000000 32 H 15.224651 0.000000 33 H 12.873689 4.164658 0.000000 34 H 12.093788 4.934779 3.521411 0.000000 35 H 13.569704 5.500153 6.992235 4.270408 0.000000 36 H 8.623009 6.668997 5.409824 4.529283 5.887646 37 H 6.589127 10.671156 7.265964 7.076860 10.257495 38 H 4.579627 12.421591 9.255484 8.990228 11.701407 39 H 2.671145 14.549642 11.607826 11.173436 13.443213 40 H 2.673410 13.204558 11.401271 10.362160 11.288629 41 H 4.596460 10.788593 8.966649 7.927977 9.118484 42 H 10.829425 4.592469 3.831945 4.507973 6.120614 43 H 10.714651 5.156508 2.777679 4.417837 7.176502 36 37 38 39 40 36 H 0.000000 37 H 5.540814 0.000000 38 H 6.591812 2.223055 0.000000 39 H 8.314403 4.663453 2.456814 0.000000 40 H 6.551079 6.320572 4.964830 4.307541 0.000000 41 H 4.121182 4.789255 4.304510 4.963470 2.483284 42 H 2.688632 7.010599 8.354260 10.281522 8.889013 43 H 3.389206 6.018413 7.597170 9.739631 9.131259 41 42 43 41 H 0.000000 42 H 6.539354 0.000000 43 H 6.773361 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397073 0.0578300 0.0550026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3939435641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3491572248 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.000054 0.000036 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2878 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 1055. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 5 cycles NFock= 5 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 0.000000196 -0.000000581 -0.000000147 2 9 -0.000000746 0.000000248 0.000000119 3 9 0.000000477 0.000000977 0.000001080 4 8 -0.000001221 -0.000000162 -0.000000102 5 1 0.000000891 0.000000147 -0.000000281 6 7 -0.000000501 0.000000392 -0.000000209 7 7 -0.000000478 -0.000000009 -0.000000330 8 7 -0.000000176 0.000000933 0.000000621 9 7 0.000000017 0.000000032 0.000000139 10 7 0.000000669 -0.000000880 0.000000805 11 6 -0.000000216 0.000001136 -0.000000634 12 6 -0.000000296 0.000000560 -0.000001155 13 6 0.000000147 0.000000395 -0.000000760 14 6 0.000000242 0.000000167 0.000000726 15 6 -0.000000546 0.000001581 -0.000000273 16 6 -0.000000198 0.000000629 0.000000114 17 6 -0.000000367 -0.000000292 -0.000000097 18 6 -0.000000746 0.000001038 0.000000325 19 6 0.000000196 0.000000333 0.000000945 20 6 -0.000001830 -0.000001182 -0.000000836 21 6 -0.000000188 0.000000433 -0.000000217 22 6 0.000000191 -0.000000088 -0.000000342 23 6 0.000000339 -0.000000022 0.000000106 24 6 0.000000392 -0.000000484 -0.000000267 25 6 0.000000272 -0.000000731 0.000000366 26 6 0.000000612 -0.000000780 -0.000000226 27 6 0.000000563 -0.000000987 0.000000360 28 6 0.000000496 -0.000000567 0.000000726 29 6 0.000000397 -0.000000384 0.000000098 30 6 0.000000370 -0.000000462 0.000000261 31 6 0.000000741 -0.000001331 -0.000000577 32 1 -0.000000629 0.000000844 -0.000000179 33 1 -0.000000049 0.000000779 -0.000000404 34 1 -0.000000250 0.000000406 0.000000139 35 1 -0.000000535 0.000000153 0.000000390 36 1 -0.000000091 -0.000000049 -0.000000005 37 1 0.000000461 -0.000000294 -0.000000378 38 1 0.000000540 -0.000000349 -0.000000070 39 1 0.000000752 -0.000000748 -0.000000127 40 1 0.000000412 -0.000000794 0.000000396 41 1 0.000000211 -0.000000473 0.000000281 42 1 -0.000000221 0.000000041 -0.000000261 43 1 -0.000000299 0.000000425 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001830 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001405 RMS 0.000000216 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= -2.67D-10 DEPred=-2.18D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.67D-04 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00286 0.00560 0.00717 0.01132 Eigenvalues --- 0.01302 0.01436 0.01507 0.01568 0.01795 Eigenvalues --- 0.01819 0.01836 0.01886 0.02016 0.02056 Eigenvalues --- 0.02062 0.02123 0.02128 0.02146 0.02166 Eigenvalues --- 0.02168 0.02193 0.02195 0.02201 0.02248 Eigenvalues --- 0.02286 0.02373 0.02406 0.02450 0.02479 Eigenvalues --- 0.02538 0.03913 0.04568 0.05357 0.05554 Eigenvalues --- 0.05666 0.06422 0.06555 0.07307 0.07327 Eigenvalues --- 0.08095 0.08403 0.09186 0.12413 0.12870 Eigenvalues --- 0.15554 0.15649 0.15849 0.15942 0.15969 Eigenvalues --- 0.16001 0.16005 0.16008 0.16016 0.16122 Eigenvalues --- 0.16139 0.16507 0.19152 0.21022 0.22051 Eigenvalues --- 0.22955 0.23146 0.23405 0.23702 0.23921 Eigenvalues --- 0.23998 0.24653 0.24747 0.24834 0.25019 Eigenvalues --- 0.25061 0.25317 0.25884 0.26088 0.26312 Eigenvalues --- 0.26926 0.29948 0.33133 0.33936 0.34398 Eigenvalues --- 0.34651 0.34901 0.35092 0.35269 0.35295 Eigenvalues --- 0.35317 0.35388 0.35445 0.35550 0.35725 Eigenvalues --- 0.35885 0.36139 0.36361 0.37538 0.40009 Eigenvalues --- 0.40862 0.41509 0.41706 0.41766 0.42346 Eigenvalues --- 0.43842 0.44307 0.44751 0.45238 0.45610 Eigenvalues --- 0.46172 0.46497 0.46577 0.46919 0.48534 Eigenvalues --- 0.48999 0.51420 0.52232 0.52409 0.53346 Eigenvalues --- 0.53888 0.54392 0.54874 0.56630 0.58409 Eigenvalues --- 0.60069 0.67505 1.26370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.81632257D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89143011D-04 Quartic linear search produced a step of 0.00840. Iteration 1 RMS(Cart)= 0.00022510 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 0.00000 0.00000 0.00000 0.00000 3.35978 R2 3.18796 0.00000 0.00000 0.00000 0.00000 3.18796 R3 2.54926 0.00000 -0.00000 0.00000 0.00000 2.54926 R4 2.59447 0.00000 0.00000 0.00001 0.00001 2.59448 R5 1.82734 -0.00000 -0.00000 -0.00000 -0.00000 1.82733 R6 2.66679 0.00000 -0.00000 -0.00000 -0.00000 2.66679 R7 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55397 0.00000 -0.00000 -0.00000 -0.00000 2.55397 R10 2.49484 0.00000 -0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 0.00000 0.00000 0.00000 0.00000 2.54455 R12 2.71869 0.00000 -0.00000 -0.00000 -0.00000 2.71868 R13 2.53558 0.00000 0.00000 -0.00000 -0.00000 2.53558 R14 2.53002 0.00000 -0.00000 -0.00000 -0.00000 2.53002 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04365 -0.00000 -0.00000 -0.00000 -0.00000 2.04365 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92755 0.00000 -0.00000 0.00000 0.00000 2.92755 R19 2.05544 -0.00000 -0.00000 -0.00000 -0.00000 2.05544 R20 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R21 2.95235 0.00000 0.00000 0.00001 0.00001 2.95236 R22 2.78830 -0.00000 0.00000 0.00000 0.00000 2.78830 R23 2.64026 -0.00000 0.00000 0.00000 0.00000 2.64026 R24 2.63683 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62424 R26 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R27 2.64290 0.00000 0.00000 0.00000 0.00000 2.64290 R28 2.61272 0.00000 -0.00000 0.00000 0.00000 2.61272 R29 2.06032 -0.00000 -0.00000 -0.00000 -0.00000 2.06032 R30 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R31 2.61250 0.00000 0.00000 0.00000 0.00000 2.61250 R32 2.04975 -0.00000 -0.00000 -0.00000 -0.00000 2.04975 R33 2.65227 -0.00000 -0.00000 0.00000 0.00000 2.65227 R34 2.04508 -0.00000 -0.00000 -0.00000 -0.00000 2.04507 R35 2.77678 0.00000 0.00000 0.00000 0.00000 2.77679 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R37 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R38 2.62054 0.00000 -0.00000 -0.00000 -0.00000 2.62054 R39 2.05034 -0.00000 -0.00000 -0.00000 -0.00000 2.05034 R40 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05012 R42 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R43 2.70201 -0.00000 -0.00000 -0.00000 -0.00000 2.70200 R44 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R45 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R46 2.04966 -0.00000 -0.00000 -0.00000 -0.00000 2.04966 A1 1.55099 -0.00000 -0.00000 -0.00000 -0.00000 1.55099 A2 1.90150 0.00000 0.00000 0.00001 0.00001 1.90150 A3 1.78711 -0.00000 0.00000 0.00000 0.00000 1.78711 A4 1.78456 0.00000 -0.00000 -0.00000 -0.00000 1.78456 A5 1.91678 -0.00000 0.00000 -0.00000 -0.00000 1.91678 A6 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A7 2.24876 0.00000 -0.00000 0.00000 0.00000 2.24877 A8 1.95592 0.00000 -0.00000 0.00000 0.00000 1.95593 A9 2.01123 -0.00000 0.00000 0.00000 0.00000 2.01123 A10 2.15083 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92499 A13 2.21950 -0.00000 -0.00000 -0.00000 -0.00000 2.21950 A14 2.13870 -0.00000 0.00000 -0.00000 -0.00000 2.13870 A15 1.93040 0.00000 -0.00000 0.00000 0.00000 1.93040 A16 1.88064 -0.00000 0.00000 0.00000 0.00000 1.88064 A17 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A18 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A19 1.88950 -0.00000 -0.00000 -0.00001 -0.00001 1.88949 A20 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A21 1.82837 -0.00000 -0.00000 -0.00000 -0.00000 1.82837 A22 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A23 1.96010 0.00000 0.00000 0.00000 0.00000 1.96011 A24 1.90593 0.00000 -0.00000 -0.00000 -0.00000 1.90593 A25 1.94484 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.87098 -0.00000 -0.00000 -0.00001 -0.00001 1.87098 A27 2.08513 -0.00000 -0.00000 -0.00001 -0.00001 2.08513 A28 2.12488 0.00000 0.00000 0.00000 0.00000 2.12488 A29 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A30 2.07464 0.00000 -0.00000 -0.00000 -0.00000 2.07464 A31 2.13316 -0.00000 -0.00000 -0.00000 -0.00000 2.13316 A32 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.09097 0.00000 -0.00000 -0.00000 -0.00000 2.09097 A35 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A36 2.07089 -0.00000 0.00000 0.00000 0.00000 2.07089 A37 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 A38 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A39 2.09078 -0.00000 -0.00000 -0.00000 -0.00000 2.09078 A40 2.05350 -0.00000 0.00000 0.00000 0.00000 2.05350 A41 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A42 2.13296 0.00000 0.00000 0.00000 0.00000 2.13296 A43 2.22219 0.00000 -0.00000 -0.00000 -0.00000 2.22218 A44 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 A45 2.01344 0.00000 0.00000 0.00000 0.00000 2.01345 A46 1.96778 -0.00000 0.00000 -0.00000 -0.00000 1.96778 A47 2.19510 0.00000 -0.00000 0.00000 0.00000 2.19510 A48 2.11889 -0.00000 -0.00000 0.00000 0.00000 2.11889 A49 1.95055 0.00000 -0.00000 0.00000 0.00000 1.95055 A50 2.10178 -0.00000 0.00000 -0.00001 -0.00001 2.10178 A51 2.23075 -0.00000 0.00000 0.00001 0.00001 2.23075 A52 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09737 0.00000 0.00000 -0.00000 -0.00000 2.09736 A54 2.18628 -0.00000 -0.00000 0.00000 0.00000 2.18629 A55 2.12154 0.00000 -0.00000 0.00001 0.00001 2.12154 A56 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A57 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A58 2.10416 0.00000 0.00000 0.00000 0.00000 2.10416 A59 2.10761 0.00000 -0.00000 0.00001 0.00001 2.10762 A60 2.07136 -0.00000 0.00000 -0.00001 -0.00001 2.07136 A61 2.08792 -0.00000 -0.00000 0.00000 0.00000 2.08793 A62 2.10171 0.00000 0.00000 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0.84664 0.00000 -0.00000 -0.00001 -0.00001 0.84663 D26 0.01251 0.00000 0.00000 -0.00000 -0.00000 0.01251 D27 -3.07502 -0.00000 0.00000 -0.00001 -0.00001 -3.07503 D28 -0.01226 -0.00000 -0.00000 0.00000 0.00000 -0.01225 D29 -3.14090 -0.00000 0.00000 -0.00002 -0.00002 -3.14092 D30 1.20766 0.00000 -0.00000 -0.00001 -0.00001 1.20765 D31 -0.88837 0.00000 -0.00000 -0.00001 -0.00001 -0.88838 D32 -2.95196 0.00000 -0.00000 -0.00000 -0.00000 -2.95196 D33 -2.99447 0.00000 -0.00000 -0.00001 -0.00001 -2.99447 D34 1.19269 0.00000 -0.00000 -0.00000 -0.00000 1.19268 D35 -0.87090 0.00000 0.00000 0.00000 0.00000 -0.87090 D36 -0.89378 -0.00000 -0.00000 -0.00001 -0.00001 -0.89379 D37 -2.98982 -0.00000 -0.00000 -0.00001 -0.00001 -2.98982 D38 1.22979 -0.00000 0.00000 -0.00000 -0.00000 1.22979 D39 -0.08426 -0.00000 0.00000 0.00001 0.00001 -0.08425 D40 -3.11906 -0.00000 0.00000 0.00001 0.00001 -3.11904 D41 1.93254 -0.00000 0.00000 0.00001 0.00001 1.93255 D42 -1.10225 -0.00000 0.00000 0.00001 0.00001 -1.10224 D43 -2.24137 0.00000 0.00000 0.00001 0.00001 -2.24136 D44 1.00702 0.00000 0.00000 0.00001 0.00001 1.00703 D45 0.13663 0.00000 0.00000 -0.00002 -0.00002 0.13661 D46 -3.00877 0.00000 0.00000 -0.00001 -0.00001 -3.00878 D47 -1.90858 -0.00000 -0.00000 -0.00002 -0.00002 -1.90861 D48 1.22920 -0.00000 0.00000 -0.00002 -0.00002 1.22918 D49 2.29014 -0.00000 0.00000 -0.00002 -0.00002 2.29012 D50 -0.85526 -0.00000 0.00000 -0.00001 -0.00001 -0.85527 D51 -3.06464 0.00000 0.00000 0.00001 0.00001 -3.06463 D52 0.01083 0.00000 0.00000 0.00000 0.00000 0.01083 D53 -0.02638 0.00000 0.00000 0.00000 0.00000 -0.02638 D54 3.04908 0.00000 -0.00000 -0.00000 -0.00000 3.04908 D55 0.02163 -0.00000 -0.00000 -0.00002 -0.00002 0.02161 D56 3.11027 -0.00000 -0.00000 -0.00002 -0.00002 3.11025 D57 -3.01416 -0.00000 -0.00000 -0.00001 -0.00002 -3.01418 D58 0.07448 -0.00000 -0.00000 -0.00001 -0.00001 0.07447 D59 3.13702 0.00000 0.00000 0.00000 0.00000 3.13703 D60 -0.05239 -0.00000 0.00000 0.00000 0.00000 -0.05239 D61 0.05927 0.00000 0.00000 0.00001 0.00001 0.05928 D62 -3.13015 -0.00000 0.00000 0.00001 0.00001 -3.13014 D63 -3.10513 -0.00000 -0.00000 -0.00001 -0.00001 -3.10514 D64 0.08475 -0.00000 -0.00000 -0.00001 -0.00001 0.08474 D65 0.08494 -0.00000 -0.00000 -0.00001 -0.00001 0.08493 D66 -3.00836 -0.00000 -0.00000 -0.00001 -0.00001 -3.00838 D67 -0.03712 -0.00000 -0.00000 -0.00000 -0.00000 -0.03712 D68 3.05384 -0.00000 0.00000 0.00001 0.00001 3.05385 D69 3.04520 0.00000 0.00000 0.00001 0.00001 3.04521 D70 -0.04220 0.00000 0.00000 0.00001 0.00001 -0.04219 D71 0.06713 -0.00000 0.00000 0.00000 0.00000 0.06714 D72 -3.13591 -0.00000 0.00000 0.00001 0.00001 -3.13590 D73 -3.07071 -0.00000 0.00000 -0.00000 -0.00000 -3.07072 D74 0.00943 -0.00000 0.00000 0.00000 0.00000 0.00943 D75 0.00644 0.00000 -0.00000 -0.00000 -0.00000 0.00643 D76 3.13431 0.00000 -0.00000 0.00002 0.00002 3.13433 D77 -3.11946 0.00000 0.00000 -0.00004 -0.00004 -3.11949 D78 0.00842 0.00000 0.00000 -0.00001 -0.00001 0.00841 D79 -3.00123 -0.00000 0.00000 -0.00036 -0.00036 -3.00159 D80 0.13797 -0.00000 0.00000 -0.00036 -0.00036 0.13761 D81 0.15479 -0.00000 0.00000 -0.00039 -0.00038 0.15441 D82 -2.98919 -0.00000 0.00000 -0.00038 -0.00038 -2.98958 D83 -3.13965 -0.00000 0.00000 -0.00001 -0.00001 -3.13966 D84 0.01342 -0.00000 0.00000 -0.00003 -0.00003 0.01338 D85 0.00434 0.00000 0.00000 -0.00001 -0.00001 0.00433 D86 -3.12578 0.00000 0.00000 -0.00004 -0.00004 -3.12581 D87 3.13990 0.00000 -0.00000 0.00001 0.00001 3.13991 D88 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D89 -0.00403 0.00000 -0.00000 0.00001 0.00001 -0.00402 D90 3.13941 -0.00000 -0.00000 0.00000 0.00000 3.13942 D91 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D92 -3.13936 -0.00000 0.00000 -0.00001 -0.00001 -3.13937 D93 3.12865 -0.00000 -0.00000 0.00003 0.00003 3.12868 D94 -0.00901 -0.00000 -0.00000 0.00002 0.00002 -0.00900 D95 -0.00129 0.00000 -0.00000 0.00001 0.00001 -0.00128 D96 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14105 D97 3.13639 -0.00000 -0.00000 0.00001 0.00001 3.13641 D98 -0.00337 -0.00000 -0.00000 0.00001 0.00001 -0.00336 D99 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D100 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D101 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14135 D102 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D103 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D104 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D105 -3.13901 -0.00000 0.00000 -0.00001 -0.00001 -3.13902 D106 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001387 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-9.305881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183097 5.332305 7.762285 2 9 0 -0.081055 7.400386 1.262661 3 9 0 2.967804 10.137875 4.855676 4 8 0 2.681983 5.906280 5.076477 5 1 0 1.732908 5.731014 5.016515 6 7 0 4.848357 6.197413 1.561226 7 7 0 4.819073 8.211800 2.592142 8 7 0 4.677736 7.213366 3.491984 9 7 0 1.863656 7.713508 8.779072 10 7 0 -0.056344 9.157328 15.988243 11 6 0 4.920928 7.550680 1.453936 12 6 0 4.686206 6.024428 2.859949 13 6 0 4.392650 7.499221 4.872843 14 6 0 2.885603 7.299513 5.171033 15 6 0 2.044287 8.086146 4.115454 16 6 0 1.299604 7.381291 3.166407 17 6 0 0.630798 8.090549 2.177411 18 6 0 0.633907 9.488740 2.145216 19 6 0 1.406314 10.171380 3.066605 20 6 0 2.111424 9.475959 4.011022 21 6 0 2.524088 7.829418 6.499801 22 6 0 2.179376 7.104962 7.625669 23 6 0 1.766409 5.490335 9.389353 24 6 0 1.640746 6.836560 9.765854 25 6 0 1.280157 7.311829 11.108711 26 6 0 1.202445 6.435951 12.200688 27 6 0 0.857907 6.906492 13.458826 28 6 0 0.587396 8.270180 13.638617 29 6 0 0.665577 9.156052 12.554070 30 6 0 1.010441 8.674985 11.301078 31 6 0 0.232446 8.759502 14.934384 32 1 0 5.060546 8.063948 0.512341 33 1 0 4.572422 5.087398 3.383969 34 1 0 1.274783 6.298351 3.139655 35 1 0 -0.009641 9.991496 1.422875 36 1 0 2.527808 8.906979 6.623811 37 1 0 1.616035 4.612600 10.004284 38 1 0 1.420482 5.379801 12.081469 39 1 0 0.800459 6.227056 14.302644 40 1 0 0.455063 10.210421 12.700015 41 1 0 1.073588 9.349775 10.454263 42 1 0 4.686140 8.528629 5.065872 43 1 0 4.961388 6.824097 5.516590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186686 0.000000 3 F 5.670771 5.449692 0.000000 4 O 2.791397 4.940843 4.246981 0.000000 5 H 2.810852 4.490956 4.579439 0.966983 0.000000 6 N 6.804789 5.082852 5.469655 4.139435 4.675743 7 N 6.478444 5.141709 3.501507 4.006806 4.642876 8 N 5.291226 5.258417 3.651887 2.863934 3.632295 9 N 2.608837 7.770224 4.742334 4.200588 4.254904 10 N 9.344105 14.830045 11.577608 11.710440 11.632707 11 C 7.225798 5.007894 4.698947 4.565055 5.115332 12 C 5.547746 5.212616 4.884289 2.990630 3.668629 13 C 4.233972 5.749541 2.998829 2.346339 3.197096 14 C 3.328364 4.907811 2.857010 1.411205 1.952632 15 C 4.571901 3.622951 2.368629 2.466178 2.540770 16 C 5.108913 2.351772 3.638032 2.781186 2.516757 17 C 6.419374 1.349010 4.101980 4.169290 3.852605 18 C 7.157332 2.377246 3.635250 5.061712 4.855169 19 C 6.787448 3.625588 2.374900 4.884465 4.860624 20 C 5.589899 4.082702 1.372938 3.768731 3.896010 21 C 2.818815 5.865022 2.868624 2.397758 2.688755 22 C 1.777918 6.759045 4.182468 2.861438 2.982406 23 C 1.686996 8.550120 6.602819 4.428565 4.379585 24 C 2.563439 8.694066 6.063795 4.892836 4.877186 25 C 3.991540 9.940093 7.066479 6.350475 6.310214 26 C 4.677515 11.055223 8.412487 7.295476 7.238140 27 C 6.056796 12.242223 9.429087 8.636634 8.568546 28 C 6.760817 12.424478 9.289493 9.126092 9.060916 29 C 6.315467 11.451452 8.095030 8.398888 8.347743 30 C 5.007164 10.177710 6.893078 7.014659 6.977439 31 C 8.184726 13.742689 10.533872 10.550803 10.477941 32 H 8.264579 5.238258 5.248362 5.580720 6.066576 33 H 4.993846 5.612906 5.499822 2.666254 3.338007 34 H 4.809052 2.564349 4.533541 2.425945 2.013543 35 H 8.167269 2.597041 4.546507 6.105951 5.839729 36 H 3.767392 6.149628 2.198864 3.379676 3.647193 37 H 2.422003 9.331016 7.672296 5.205107 5.112959 38 H 4.386251 11.107835 8.788946 7.137120 7.080575 39 H 6.744522 13.122307 10.451655 9.421528 9.346000 40 H 7.152853 11.789690 8.237281 9.033446 8.985218 41 H 4.961635 9.466724 5.962662 6.585224 6.565001 42 H 4.873638 6.201894 2.363585 3.300526 4.068250 43 H 3.871368 6.622254 3.923304 2.496352 3.444994 6 7 8 9 10 6 N 0.000000 7 N 2.263052 0.000000 8 N 2.188401 1.351504 0.000000 9 N 7.956399 6.874655 6.010198 0.000000 10 N 15.522758 14.287030 13.503592 7.598893 0.000000 11 C 1.359452 1.320215 2.080039 7.939208 15.446703 12 C 1.320189 2.207707 1.346519 6.771691 14.305907 13 C 3.587365 2.427180 1.438666 4.658363 12.086976 14 C 4.254144 3.349814 2.457309 3.772759 11.363035 15 C 4.237240 3.167918 2.843503 4.681967 12.104677 16 C 4.070851 3.661447 3.397937 5.650710 13.015083 17 C 4.663845 4.210505 4.344566 6.726367 13.869004 18 C 5.379170 4.398402 4.831528 6.976516 13.864187 19 C 5.468661 3.963836 4.430914 6.235589 13.043635 20 C 4.923532 3.307972 3.460445 5.089392 12.175983 21 C 5.696946 4.547853 3.750291 2.375853 9.922324 22 C 6.687643 5.790465 4.831242 1.341770 8.896252 23 C 8.442626 7.932667 6.798795 2.307467 7.766249 24 C 8.832508 7.965876 6.980453 1.338830 6.854503 25 C 10.253216 9.266381 8.340729 2.434961 5.385345 26 C 11.249344 10.419107 9.408695 3.711713 4.830737 27 C 12.568984 11.639565 10.678164 4.854164 3.507146 28 C 12.973647 11.829416 10.990991 5.055087 2.592717 29 C 12.128142 10.834351 10.099151 4.215085 3.509233 30 C 10.757913 9.516605 8.750276 2.830712 4.831170 31 C 14.377493 13.178318 12.372536 6.453125 1.162878 32 H 2.151543 2.098986 3.122228 8.870273 16.336511 33 H 2.151898 3.232602 2.131314 6.583388 14.030593 34 H 3.907948 4.064855 3.541394 5.844011 13.229961 35 H 6.165578 5.277403 5.828440 7.925408 14.589310 36 H 6.193260 4.689086 4.159189 2.551591 9.717670 37 H 9.178495 8.840450 7.651670 3.343366 7.697998 38 H 11.094789 10.469860 9.367546 4.067975 5.631484 39 H 13.368998 12.538912 11.527205 5.818057 3.487385 40 H 12.628456 11.189646 10.564144 4.857212 3.490413 41 H 10.162302 8.782744 8.125728 2.471405 5.651435 42 H 4.212295 2.497477 2.051125 4.734837 11.924119 43 H 4.006297 3.240118 2.081109 4.585933 11.843865 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459863 2.512555 0.000000 14 C 4.245285 3.195172 1.549190 0.000000 15 C 3.955434 3.578646 2.536321 1.562322 0.000000 16 C 4.009393 3.661157 3.534511 2.557461 1.397163 17 C 4.384072 4.602287 4.665464 3.830360 2.398746 18 C 4.755259 5.378980 5.052354 4.361011 2.799693 19 C 4.671326 5.291277 4.395581 3.855455 2.419772 20 C 4.258955 4.457301 3.139142 2.584936 1.395347 21 C 5.593146 4.602311 2.499509 1.475506 2.445655 22 C 6.767943 5.492161 3.554162 2.561609 3.647270 23 C 8.784466 7.172419 5.597466 4.724399 5.884680 24 C 8.964236 7.591173 5.652755 4.782925 5.800976 25 C 10.321188 9.016687 6.971999 6.150904 7.077365 26 C 11.426391 9.977743 8.062584 7.279753 8.294749 27 C 12.690173 11.303544 9.304022 8.541283 9.491979 28 C 12.952359 11.748333 9.587133 8.827452 9.635716 29 C 11.995758 10.952101 8.696977 7.929974 8.617180 30 C 10.654678 9.580677 7.358258 6.556341 7.283458 31 C 14.323602 13.157074 10.960393 10.222222 10.990242 32 H 1.081453 3.132257 4.447357 5.197899 4.699014 33 H 3.148689 1.079616 2.840063 3.306420 3.989865 34 H 4.207653 3.433814 3.763924 2.779130 2.177276 35 H 5.501732 6.312986 6.123224 5.447742 3.885738 36 H 5.856123 5.209073 2.919812 2.196025 2.683172 37 H 9.626167 7.903211 6.509521 5.673766 6.850346 38 H 11.397819 9.803925 8.080223 7.320246 8.436281 39 H 13.558006 12.086164 10.170712 9.427848 10.429869 40 H 12.389207 11.500088 9.171685 8.430094 8.985147 41 H 9.952118 9.043370 6.752256 5.949747 6.536017 42 H 3.749345 3.337232 1.087693 2.182594 2.842265 43 H 4.127313 2.787998 1.092550 2.157386 3.473532 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434610 1.398565 0.000000 19 C 2.793912 2.392059 1.382594 0.000000 20 C 2.400012 2.733814 2.380011 1.368472 0.000000 21 C 3.579343 4.726076 5.028772 4.303608 3.012542 22 C 4.553611 5.749173 6.173025 5.548478 4.323414 23 C 6.520635 7.750022 8.351487 7.875215 6.703035 24 C 6.630671 7.757380 8.131537 7.487050 6.348704 25 C 7.942631 8.988670 9.246665 8.536300 7.466702 26 C 9.084126 10.174997 10.524034 9.870485 8.782854 27 C 10.312827 11.345655 11.606720 10.906810 9.870889 28 C 10.533971 11.462695 11.557911 10.772772 9.821769 29 C 9.574967 10.431278 10.414218 9.570349 8.670438 30 C 8.241974 9.150246 9.199662 8.378691 7.416107 31 C 11.896368 12.780710 12.816231 12.008978 11.106922 32 H 4.653469 4.732423 4.928635 4.931425 4.788722 33 H 4.002577 5.100108 6.034751 5.997653 5.070421 34 H 1.083554 2.133683 3.402677 3.875950 3.399476 35 H 3.401058 2.143148 1.090272 2.176955 3.385735 36 H 3.973645 4.902619 4.897256 3.938296 2.706248 37 H 7.383925 8.621298 9.300875 8.892436 7.734136 38 H 9.137774 10.298647 10.781058 10.209173 9.076785 39 H 11.207015 12.268768 12.588462 11.923646 10.871591 40 H 9.980326 10.735452 10.580954 9.680341 8.875898 41 H 7.552407 8.383793 8.321832 7.440648 6.527509 42 H 4.048824 4.998091 5.086515 4.177674 2.939269 43 H 4.386626 5.613201 6.098654 5.463084 4.173895 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426550 0.000000 24 C 3.526068 2.223185 1.403520 0.000000 25 C 4.801803 3.603189 2.551563 1.469412 0.000000 26 C 6.015697 4.725757 3.019247 2.506196 1.402005 27 C 7.214982 5.984262 4.403576 3.775681 2.421907 28 C 7.409975 6.328323 5.212854 4.261819 2.792629 29 C 6.470564 5.548667 4.966362 3.755682 2.422381 30 C 5.104740 4.164134 3.790538 2.476692 1.402835 31 C 8.789702 7.742439 6.617240 5.691636 4.222467 32 H 6.506789 7.734354 9.812042 9.941278 11.275641 33 H 4.628472 5.271551 6.640836 7.237592 8.686699 34 H 3.898142 4.646851 6.320864 6.658086 8.033244 35 H 6.072030 7.183211 9.320922 9.070980 10.132107 36 H 1.084680 2.091026 4.461100 3.865999 4.920921 37 H 4.842921 3.490994 1.082207 2.236842 2.935714 38 H 6.194642 4.838002 2.716500 2.744584 2.167645 39 H 8.150020 6.874164 5.061250 4.654036 3.407060 40 H 6.956486 6.194039 5.912641 4.625806 3.408058 41 H 4.478080 3.776625 4.063165 2.666800 2.150394 42 H 2.686916 3.855289 6.037263 5.850414 7.042529 43 H 2.813860 3.502383 5.194719 5.392871 6.712761 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401837 0.000000 29 C 2.795005 2.432302 1.402541 0.000000 30 C 2.420628 2.794049 2.409756 1.385766 0.000000 31 C 3.716568 2.449923 1.429839 2.451683 3.716629 32 H 12.415828 13.660650 13.869056 12.865135 11.540085 33 H 9.534667 10.890797 11.452874 10.766064 9.393567 34 H 9.062367 10.345477 10.704616 9.857424 8.504534 35 H 11.413690 12.455280 12.350859 11.182906 10.017618 36 H 6.242125 7.314912 7.306039 6.220765 4.922708 37 H 2.884416 4.215513 5.257790 5.296011 4.307133 38 H 1.084991 2.131756 3.387186 3.879858 3.411068 39 H 2.150221 1.084879 2.158861 3.413901 3.878898 40 H 3.880017 3.413799 2.159403 1.085039 2.150124 41 H 3.399555 3.878601 3.397354 2.147834 1.084631 42 H 8.211031 9.366342 9.505706 8.522423 7.239473 43 H 7.678378 8.940048 9.337574 8.568439 7.245417 31 32 33 34 35 31 C 0.000000 32 H 15.224641 0.000000 33 H 12.873687 4.164657 0.000000 34 H 12.093774 4.934786 3.521437 0.000000 35 H 13.569720 5.500119 6.992236 4.270409 0.000000 36 H 8.622996 6.668998 5.409827 4.529277 5.887661 37 H 6.589158 10.671151 7.265964 7.076818 10.257482 38 H 4.579621 12.421733 9.255633 8.990050 11.701223 39 H 2.671145 14.549742 11.607928 11.173289 13.443055 40 H 2.673411 13.204440 11.401172 10.362274 11.288834 41 H 4.596458 10.788466 8.966535 7.928124 9.118726 42 H 10.829415 4.592467 3.831945 4.507971 6.120602 43 H 10.714642 5.156508 2.777676 4.417836 7.176492 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591903 2.222957 0.000000 39 H 8.314457 4.663425 2.456804 0.000000 40 H 6.550992 6.320635 4.964828 4.307541 0.000000 41 H 4.121066 4.789317 4.304512 4.963468 2.483282 42 H 2.688627 7.010617 8.354534 10.281717 8.888789 43 H 3.389196 6.018431 7.597477 9.739843 9.131033 41 42 43 41 H 0.000000 42 H 6.539080 0.000000 43 H 6.773083 1.784472 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397065 0.0578299 0.0550029 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3939597724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3491735323 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000314 -0.000179 0.000097 Rot= 1.000000 0.000003 -0.000001 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2320 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2320 25. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 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 0.000000227 -0.000000000 0.000000513 2 9 -0.000000505 0.000000306 0.000000114 3 9 -0.000000306 -0.000000176 -0.000000317 4 8 -0.000000265 -0.000000272 0.000000141 5 1 -0.000000040 0.000000269 -0.000000350 6 7 0.000000141 0.000000689 -0.000001243 7 7 -0.000000000 -0.000000372 -0.000000393 8 7 -0.000000036 0.000000261 -0.000000086 9 7 0.000000452 0.000000143 -0.000000333 10 7 0.000000763 -0.000001092 0.000000288 11 6 -0.000000904 0.000001562 -0.000000729 12 6 -0.000000544 0.000001092 0.000000387 13 6 -0.000000642 -0.000000014 0.000000119 14 6 -0.000000739 0.000001853 0.000000269 15 6 -0.000000025 -0.000000701 0.000000221 16 6 0.000000323 0.000001204 0.000000274 17 6 -0.000000766 0.000000663 -0.000000281 18 6 -0.000000150 -0.000000102 0.000000245 19 6 -0.000000543 0.000000422 0.000000423 20 6 -0.000000640 0.000000661 0.000001048 21 6 0.000000051 -0.000000849 -0.000000760 22 6 0.000000112 0.000000126 -0.000000320 23 6 0.000000387 -0.000000100 -0.000001107 24 6 -0.000000024 -0.000000878 0.000001289 25 6 0.000000369 -0.000000191 0.000000028 26 6 0.000000669 -0.000000773 -0.000000528 27 6 0.000000482 -0.000000224 0.000000435 28 6 0.000000747 -0.000001176 -0.000000187 29 6 0.000000241 -0.000000454 0.000000686 30 6 0.000000498 -0.000001100 -0.000000165 31 6 0.000000460 -0.000000810 0.000000646 32 1 -0.000000573 0.000000756 -0.000000457 33 1 -0.000000169 0.000000631 -0.000000288 34 1 -0.000000563 0.000000281 -0.000000058 35 1 -0.000000894 0.000000378 0.000000450 36 1 -0.000000100 0.000000136 0.000000085 37 1 0.000000437 -0.000000479 -0.000000103 38 1 0.000000644 -0.000000563 -0.000000214 39 1 0.000000762 -0.000000827 -0.000000001 40 1 0.000000376 -0.000000742 0.000000440 41 1 0.000000185 -0.000000341 0.000000217 42 1 -0.000000059 0.000000358 -0.000000180 43 1 0.000000162 0.000000442 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001181 RMS 0.000000230 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= 4.09D-11 DEPred=-9.31D-11 R=-4.40D-01 Trust test=-4.40D-01 RLast= 7.52D-04 DXMaxT set to 1.74D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00026 0.00248 0.00561 0.00699 0.01150 Eigenvalues --- 0.01309 0.01415 0.01518 0.01564 0.01793 Eigenvalues --- 0.01819 0.01833 0.01915 0.02016 0.02053 Eigenvalues --- 0.02062 0.02123 0.02127 0.02143 0.02166 Eigenvalues --- 0.02168 0.02188 0.02195 0.02200 0.02226 Eigenvalues --- 0.02288 0.02372 0.02411 0.02453 0.02477 Eigenvalues --- 0.02538 0.03998 0.04588 0.05364 0.05539 Eigenvalues --- 0.05683 0.06472 0.06567 0.07234 0.07356 Eigenvalues --- 0.08096 0.08403 0.09214 0.12421 0.12725 Eigenvalues --- 0.15237 0.15633 0.15848 0.15915 0.15977 Eigenvalues --- 0.16001 0.16003 0.16008 0.16020 0.16132 Eigenvalues --- 0.16144 0.16465 0.18940 0.21173 0.22050 Eigenvalues --- 0.22961 0.23194 0.23404 0.23711 0.23922 Eigenvalues --- 0.24010 0.24625 0.24736 0.24833 0.24995 Eigenvalues --- 0.25043 0.25337 0.25879 0.26074 0.26305 Eigenvalues --- 0.26924 0.29905 0.33181 0.33963 0.34394 Eigenvalues --- 0.34634 0.34905 0.35083 0.35264 0.35296 Eigenvalues --- 0.35313 0.35390 0.35423 0.35553 0.35740 Eigenvalues --- 0.35884 0.36094 0.36442 0.37693 0.39900 Eigenvalues --- 0.40905 0.41508 0.41720 0.41829 0.42348 Eigenvalues --- 0.43850 0.43923 0.44768 0.45188 0.45519 Eigenvalues --- 0.46111 0.46535 0.46595 0.46897 0.48561 Eigenvalues --- 0.49029 0.51403 0.52236 0.52357 0.53412 Eigenvalues --- 0.53865 0.54343 0.54958 0.56666 0.57846 Eigenvalues --- 0.60117 0.67561 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.56150288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52294 0.47706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010637 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 3.35978 0.00000 -0.00000 0.00000 0.00000 3.35978 R2 3.18796 -0.00000 -0.00000 -0.00000 -0.00000 3.18796 R3 2.54926 0.00000 -0.00000 0.00000 -0.00000 2.54926 R4 2.59448 -0.00000 -0.00000 0.00000 -0.00000 2.59448 R5 1.82733 -0.00000 0.00000 -0.00000 0.00000 1.82733 R6 2.66679 0.00000 0.00000 0.00000 0.00000 2.66679 R7 2.56899 0.00000 -0.00000 0.00000 0.00000 2.56899 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55397 0.00000 0.00000 0.00000 0.00000 2.55397 R10 2.49484 0.00000 0.00000 -0.00000 0.00000 2.49484 R11 2.54455 -0.00000 -0.00000 -0.00000 -0.00000 2.54455 R12 2.71868 0.00000 0.00000 0.00000 0.00000 2.71869 R13 2.53558 0.00000 0.00000 0.00000 0.00000 2.53558 R14 2.53002 0.00000 0.00000 0.00000 0.00000 2.53002 R15 2.19752 -0.00000 -0.00000 0.00000 -0.00000 2.19752 R16 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92755 0.00000 -0.00000 0.00000 0.00000 2.92755 R19 2.05544 0.00000 0.00000 -0.00000 0.00000 2.05544 R20 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R21 2.95236 -0.00000 -0.00000 -0.00000 -0.00000 2.95236 R22 2.78830 -0.00000 -0.00000 -0.00000 -0.00000 2.78830 R23 2.64026 -0.00000 -0.00000 -0.00000 -0.00000 2.64025 R24 2.63682 -0.00000 0.00000 -0.00000 0.00000 2.63682 R25 2.62424 0.00000 0.00000 0.00000 0.00000 2.62425 R26 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.64290 -0.00000 -0.00000 0.00000 -0.00000 2.64290 R28 2.61272 0.00000 -0.00000 0.00000 0.00000 2.61273 R29 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R30 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R31 2.61250 0.00000 -0.00000 -0.00000 -0.00000 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-0.00129 D96 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D97 3.13641 -0.00000 -0.00001 -0.00000 -0.00001 3.13640 D98 -0.00336 -0.00000 -0.00001 -0.00000 -0.00001 -0.00337 D99 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D100 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D101 3.14135 0.00000 0.00000 0.00000 0.00000 3.14136 D102 -0.00172 0.00000 -0.00000 0.00000 -0.00000 -0.00172 D103 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D104 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D105 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13901 D106 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000655 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-7.782526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183048 5.332301 7.762280 2 9 0 -0.081047 7.400474 1.262647 3 9 0 2.967871 10.137860 4.855687 4 8 0 2.681934 5.906274 5.076471 5 1 0 1.732855 5.731037 5.016500 6 7 0 4.848334 6.197380 1.561218 7 7 0 4.819107 8.211758 2.592154 8 7 0 4.677731 7.213319 3.491986 9 7 0 1.863664 7.713510 8.779073 10 7 0 -0.056357 9.157320 15.988243 11 6 0 4.920946 7.550646 1.453942 12 6 0 4.686168 6.024389 2.859939 13 6 0 4.392647 7.499170 4.872847 14 6 0 2.885593 7.299503 5.171031 15 6 0 2.044302 8.086160 4.115454 16 6 0 1.299605 7.381332 3.166398 17 6 0 0.630817 8.090614 2.177406 18 6 0 0.633955 9.488805 2.145226 19 6 0 1.406374 10.171419 3.066624 20 6 0 2.111470 9.475973 4.011034 21 6 0 2.524090 7.829410 6.499801 22 6 0 2.179365 7.104959 7.625667 23 6 0 1.766371 5.490336 9.389350 24 6 0 1.640740 6.836564 9.765854 25 6 0 1.280158 7.311835 11.108711 26 6 0 1.202632 6.435985 12.200725 27 6 0 0.858092 6.906523 13.458863 28 6 0 0.587393 8.270178 13.638616 29 6 0 0.665391 9.156022 12.554034 30 6 0 1.010260 8.674959 11.301041 31 6 0 0.232437 8.759497 14.934384 32 1 0 5.060586 8.063919 0.512351 33 1 0 4.572351 5.087357 3.383950 34 1 0 1.274755 6.298393 3.139637 35 1 0 -0.009586 9.991582 1.422893 36 1 0 2.527833 8.906970 6.623814 37 1 0 1.615964 4.612605 10.004279 38 1 0 1.420828 5.379865 12.081532 39 1 0 0.800790 6.227111 14.302711 40 1 0 0.454732 10.210366 12.699951 41 1 0 1.073266 9.349726 10.454198 42 1 0 4.686166 8.528568 5.065885 43 1 0 4.961365 6.824026 5.516590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186703 0.000000 3 F 5.670770 5.449690 0.000000 4 O 2.791398 4.940845 4.246979 0.000000 5 H 2.810867 4.490954 4.579434 0.966983 0.000000 6 N 6.804798 5.082851 5.469648 4.139449 4.675752 7 N 6.478447 5.141719 3.501503 4.006818 4.642884 8 N 5.291227 5.258417 3.651882 2.863942 3.632300 9 N 2.608838 7.770235 4.742331 4.200587 4.254912 10 N 9.344099 14.830047 11.577617 11.710436 11.632706 11 C 7.225806 5.007902 4.698941 4.565069 5.115342 12 C 5.547751 5.212609 4.884281 2.990639 3.668633 13 C 4.233966 5.749541 2.998827 2.346341 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571906 3.622952 2.368628 2.466177 2.540765 16 C 5.108927 2.351772 3.638029 2.781189 2.516755 17 C 6.419387 1.349010 4.101979 4.169293 3.852602 18 C 7.157339 2.377246 3.635249 5.061713 4.855163 19 C 6.787450 3.625588 2.374899 4.884466 4.860617 20 C 5.589900 4.082702 1.372937 3.768731 3.896005 21 C 2.818815 5.865024 2.868622 2.397756 2.688755 22 C 1.777918 6.759055 4.182466 2.861437 2.982413 23 C 1.686995 8.550139 6.602816 4.428565 4.379598 24 C 2.563438 8.694083 6.063792 4.892835 4.877196 25 C 3.991537 9.940106 7.066478 6.350473 6.310222 26 C 4.677513 11.055298 8.412463 7.295473 7.238175 27 C 6.056793 12.242289 9.429069 8.636631 8.568575 28 C 6.760811 12.424484 9.289497 9.126088 9.060917 29 C 6.315460 11.451399 8.095058 8.398884 8.347720 30 C 5.007158 10.177653 6.893106 7.014655 6.977412 31 C 8.184720 13.742693 10.533880 10.550800 10.477942 32 H 8.264588 5.238272 5.248357 5.580735 6.066588 33 H 4.993849 5.612891 5.499813 2.666257 3.338005 34 H 4.809071 2.564346 4.533539 2.425951 2.013545 35 H 8.167274 2.597041 4.546507 6.105952 5.839721 36 H 3.767392 6.149626 2.198862 3.379674 3.647191 37 H 2.422005 9.331034 7.672294 5.205109 5.112973 38 H 4.386249 11.107959 8.788896 7.137112 7.080633 39 H 6.744521 13.122412 10.451625 9.421526 9.346045 40 H 7.152846 11.789592 8.237330 9.033443 8.985178 41 H 4.961627 9.466606 5.962718 6.585220 6.564947 42 H 4.873630 6.201897 2.363586 3.300528 4.068251 43 H 3.871358 6.622254 3.923303 2.496353 3.444996 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956403 6.874653 6.010196 0.000000 10 N 15.522768 14.287038 13.503599 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939210 15.446711 12 C 1.320190 2.207706 1.346518 6.771692 14.305914 13 C 3.587367 2.427182 1.438667 4.658357 12.086981 14 C 4.254149 3.349819 2.457312 3.772759 11.363038 15 C 4.237241 3.167927 2.843504 4.681970 12.104680 16 C 4.070850 3.661455 3.397936 5.650720 13.015087 17 C 4.663847 4.210518 4.344569 6.726376 13.869005 18 C 5.379176 4.398419 4.831534 6.976516 13.864181 19 C 5.468667 3.963854 4.430921 6.235584 13.043628 20 C 4.923535 3.307984 3.460449 5.089389 12.175983 21 C 5.696949 4.547856 3.750292 2.375853 9.922328 22 C 6.687648 5.790466 4.831242 1.341770 8.896253 23 C 8.442634 7.932667 6.798794 2.307467 7.766241 24 C 8.832512 7.965874 6.980450 1.338830 6.854501 25 C 10.253220 9.266378 8.340726 2.434961 5.385343 26 C 11.249319 10.419064 9.408650 3.711702 4.830737 27 C 12.568965 11.639529 10.678128 4.854157 3.507146 28 C 12.973653 11.829418 10.990993 5.055087 2.592717 29 C 12.128173 10.834392 10.099192 4.215095 3.509233 30 C 10.757945 9.516648 8.750319 2.830725 4.831170 31 C 14.377501 13.178323 12.372542 6.453127 1.162878 32 H 2.151543 2.098987 3.122230 8.870276 16.336519 33 H 2.151900 3.232601 2.131312 6.583389 14.030600 34 H 3.907950 4.064865 3.541396 5.844024 13.229966 35 H 6.165588 5.277425 5.828450 7.925406 14.589297 36 H 6.193261 4.689087 4.159190 2.551590 9.717677 37 H 9.178508 8.840453 7.651673 3.343367 7.697982 38 H 11.094735 10.469776 9.367458 4.067953 5.631487 39 H 13.368962 12.538853 11.527144 5.818046 3.487384 40 H 12.628507 11.189717 10.564215 4.857228 3.490413 41 H 10.162358 8.782826 8.125811 2.471432 5.651436 42 H 4.212295 2.497476 2.051124 4.734829 11.924126 43 H 4.006300 3.240118 2.081111 4.585927 11.843873 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245290 3.195174 1.549191 0.000000 15 C 3.955440 3.578642 2.536321 1.562319 0.000000 16 C 4.009399 3.661151 3.534510 2.557461 1.397163 17 C 4.384081 4.602283 4.665466 3.830360 2.398747 18 C 4.755273 5.378980 5.052358 4.361010 2.799694 19 C 4.671339 5.291279 4.395586 3.855453 2.419773 20 C 4.258962 4.457300 3.139146 2.584933 1.395348 21 C 5.593149 4.602312 2.499508 1.475505 2.445654 22 C 6.767946 5.492164 3.554157 2.561610 3.647272 23 C 8.784471 7.172422 5.597458 4.724400 5.884685 24 C 8.964237 7.591174 5.652747 4.782925 5.800980 25 C 10.321189 9.016688 6.971992 6.150904 7.077368 26 C 11.426359 9.977711 8.062527 7.279740 8.294762 27 C 12.690146 11.303518 9.303976 8.541274 9.491993 28 C 12.952363 11.748337 9.587133 8.827454 9.635718 29 C 11.995792 10.952135 8.697024 7.929987 8.617171 30 C 10.654713 9.580711 7.358308 6.556354 7.283446 31 C 14.323609 13.157081 10.960396 10.222225 10.990245 32 H 1.081453 3.132258 4.447360 5.197906 4.699023 33 H 3.148689 1.079616 2.840062 3.306418 3.989855 34 H 4.207661 3.433809 3.763925 2.779133 2.177276 35 H 5.501752 6.312989 6.123230 5.447741 3.885739 36 H 5.856124 5.209073 2.919814 2.196024 2.683170 37 H 9.626176 7.903220 6.509517 5.673770 6.850351 38 H 11.397754 9.803858 8.080117 7.320217 8.436299 39 H 13.557961 12.086120 10.170639 9.427832 10.429889 40 H 12.389266 11.500144 9.171767 8.430116 8.985131 41 H 9.952183 9.043434 6.752356 5.949773 6.535991 42 H 3.749345 3.337231 1.087694 2.182595 2.842268 43 H 4.127315 2.788001 1.092550 2.157388 3.473532 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392059 1.382595 0.000000 20 C 2.400011 2.733815 2.380011 1.368472 0.000000 21 C 3.579345 4.726077 5.028769 4.303603 3.012538 22 C 4.553619 5.749180 6.173026 5.548475 4.323412 23 C 6.520649 7.750036 8.351493 7.875214 6.703034 24 C 6.630684 7.757392 8.131541 7.487047 6.348702 25 C 7.942642 8.988679 9.246666 8.536295 7.466699 26 C 9.084170 10.175052 10.524075 9.870501 8.782855 27 C 10.312867 11.345704 11.606756 10.906823 9.870892 28 C 10.533976 11.462699 11.557908 10.772766 9.821766 29 C 9.574940 10.431237 10.414173 9.570321 8.670430 30 C 8.241943 9.150200 9.199614 8.378659 7.416097 31 C 11.896373 12.780712 12.816227 12.008971 11.106920 32 H 4.653479 4.732438 4.928656 4.931443 4.788733 33 H 4.002564 5.100097 6.034744 5.997649 5.070416 34 H 1.083555 2.133682 3.402676 3.875949 3.399476 35 H 3.401057 2.143148 1.090273 2.176955 3.385735 36 H 3.973644 4.902617 4.897250 3.938287 2.706241 37 H 7.383939 8.621311 9.300880 8.892435 7.734136 38 H 9.137844 10.298737 10.781128 10.209200 9.076785 39 H 11.207075 12.268845 12.588523 11.923672 10.871596 40 H 9.980275 10.735377 10.580879 9.680297 8.875889 41 H 7.552340 8.383699 8.321739 7.440591 6.527493 42 H 4.048826 4.998096 5.086522 4.177683 2.939276 43 H 4.386626 5.613203 6.098657 5.463089 4.173898 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403520 0.000000 25 C 4.801803 3.603189 2.551561 1.469411 0.000000 26 C 6.015681 4.725747 3.019252 2.506192 1.402004 27 C 7.214972 5.984255 4.403577 3.775678 2.421906 28 C 7.409977 6.328323 5.212847 4.261816 2.792627 29 C 6.470580 5.548674 4.966350 3.755681 2.422380 30 C 5.104757 4.164142 3.790526 2.476692 1.402834 31 C 8.789706 7.742440 6.617233 5.691634 4.222466 32 H 6.506793 7.734358 9.812048 9.941281 11.275642 33 H 4.628471 5.271552 6.640839 7.237593 8.686700 34 H 3.898147 4.646863 6.320882 6.658103 8.033258 35 H 6.072025 7.183210 9.320926 9.070982 10.132105 36 H 1.084680 2.091025 4.461099 3.865997 4.920920 37 H 4.842922 3.490995 1.082207 2.236840 2.935708 38 H 6.194609 4.837981 2.716514 2.744576 2.167643 39 H 8.150002 6.874154 5.061255 4.654033 3.407059 40 H 6.956512 6.194051 5.912627 4.625806 3.408058 41 H 4.478114 3.776641 4.063150 2.666801 2.150394 42 H 2.686914 3.855282 6.037252 5.850402 7.042520 43 H 2.813860 3.502378 5.194708 5.392861 6.712754 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409756 1.385766 0.000000 31 C 3.716569 2.449923 1.429840 2.451683 3.716630 32 H 12.415798 13.660625 13.869060 12.865168 11.540119 33 H 9.534637 10.890773 11.452878 10.766095 9.393599 34 H 9.062419 10.345524 10.704624 9.857395 8.504501 35 H 11.413737 12.455321 12.350850 11.182846 10.017554 36 H 6.242104 7.314897 7.306043 6.220790 4.922734 37 H 2.884429 4.215517 5.257776 5.295988 4.307110 38 H 1.084991 2.131759 3.387187 3.879859 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878602 3.397355 2.147835 1.084631 42 H 8.210959 9.366283 9.505705 8.522482 7.239536 43 H 7.678301 8.939986 9.337574 8.568501 7.245485 31 32 33 34 35 31 C 0.000000 32 H 15.224647 0.000000 33 H 12.873693 4.164658 0.000000 34 H 12.093781 4.934797 3.521425 0.000000 35 H 13.569709 5.500147 6.992232 4.270407 0.000000 36 H 8.623002 6.668999 5.409826 4.529279 5.887653 37 H 6.589143 10.671161 7.265973 7.076837 10.257484 38 H 4.579624 12.421671 9.255570 8.990135 11.701307 39 H 2.671145 14.549699 11.607887 11.173359 13.443126 40 H 2.673411 13.204496 11.401223 10.362219 11.288733 41 H 4.596459 10.788528 8.966593 7.928053 9.118608 42 H 10.829419 4.592467 3.831943 4.507974 6.120611 43 H 10.714647 5.156509 2.777680 4.417838 7.176498 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591860 2.223004 0.000000 39 H 8.314432 4.663439 2.456809 0.000000 40 H 6.551033 6.320605 4.964829 4.307541 0.000000 41 H 4.121121 4.789287 4.304511 4.963469 2.483283 42 H 2.688630 7.010610 8.354404 10.281625 8.888895 43 H 3.389201 6.018425 7.597333 9.739744 9.131140 41 42 43 41 H 0.000000 42 H 6.539210 0.000000 43 H 6.773215 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397066 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3934712610 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3486850163 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.000148 0.000083 -0.000044 Rot= 1.000000 -0.000001 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2878 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3241 361. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 6 cycles NFock= 6 Conv=0.24D-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 0.000000226 -0.000000089 -0.000000218 2 9 -0.000000483 0.000000440 0.000000195 3 9 -0.000000305 0.000000293 0.000000240 4 8 -0.000000082 0.000000249 -0.000000176 5 1 0.000000010 0.000000201 -0.000000182 6 7 -0.000000374 0.000000627 -0.000000327 7 7 -0.000000380 0.000000520 -0.000000262 8 7 -0.000000256 0.000000506 -0.000000157 9 7 0.000000190 -0.000000172 0.000000046 10 7 0.000000707 -0.000001040 0.000000413 11 6 -0.000000516 0.000000961 -0.000000253 12 6 -0.000000317 0.000000531 -0.000000438 13 6 -0.000000220 0.000000321 -0.000000375 14 6 -0.000000214 0.000000180 0.000000250 15 6 -0.000000265 0.000000537 -0.000000089 16 6 -0.000000238 0.000000372 0.000000066 17 6 -0.000000559 0.000000242 0.000000088 18 6 -0.000000532 0.000000410 0.000000336 19 6 -0.000000392 0.000000366 0.000000446 20 6 -0.000000452 0.000000131 0.000000176 21 6 0.000000011 -0.000000020 -0.000000204 22 6 0.000000087 -0.000000128 -0.000000136 23 6 0.000000357 -0.000000167 -0.000000206 24 6 0.000000260 -0.000000405 0.000000106 25 6 0.000000378 -0.000000452 0.000000060 26 6 0.000000561 -0.000000600 -0.000000093 27 6 0.000000597 -0.000000645 0.000000126 28 6 0.000000575 -0.000000804 0.000000213 29 6 0.000000389 -0.000000670 0.000000328 30 6 0.000000336 -0.000000580 0.000000209 31 6 0.000000650 -0.000000990 0.000000176 32 1 -0.000000600 0.000000818 -0.000000224 33 1 -0.000000152 0.000000523 -0.000000427 34 1 -0.000000304 0.000000312 -0.000000039 35 1 -0.000000665 0.000000411 0.000000391 36 1 -0.000000109 0.000000045 0.000000097 37 1 0.000000456 -0.000000369 -0.000000249 38 1 0.000000604 -0.000000572 -0.000000155 39 1 0.000000746 -0.000000827 -0.000000027 40 1 0.000000362 -0.000000716 0.000000421 41 1 0.000000205 -0.000000432 0.000000277 42 1 -0.000000230 0.000000350 -0.000000135 43 1 -0.000000066 0.000000329 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000037 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= -1.17D-10 DEPred=-7.78D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.60D-04 DXMaxT set to 1.74D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00248 0.00556 0.00710 0.01131 Eigenvalues --- 0.01305 0.01429 0.01514 0.01565 0.01795 Eigenvalues --- 0.01819 0.01834 0.01907 0.02017 0.02055 Eigenvalues --- 0.02062 0.02123 0.02127 0.02152 0.02166 Eigenvalues --- 0.02167 0.02185 0.02195 0.02200 0.02230 Eigenvalues --- 0.02288 0.02380 0.02412 0.02450 0.02476 Eigenvalues --- 0.02539 0.04006 0.04596 0.05386 0.05539 Eigenvalues --- 0.05686 0.06455 0.06560 0.07307 0.07378 Eigenvalues --- 0.08078 0.08403 0.09214 0.12409 0.12782 Eigenvalues --- 0.15400 0.15642 0.15854 0.15927 0.15973 Eigenvalues --- 0.16001 0.16003 0.16007 0.16023 0.16133 Eigenvalues --- 0.16145 0.16522 0.19130 0.21196 0.22050 Eigenvalues --- 0.22972 0.23230 0.23428 0.23692 0.23859 Eigenvalues --- 0.24003 0.24644 0.24734 0.24832 0.24992 Eigenvalues --- 0.25044 0.25343 0.25874 0.26114 0.26361 Eigenvalues --- 0.26980 0.30019 0.33212 0.33922 0.34401 Eigenvalues --- 0.34638 0.34910 0.35072 0.35262 0.35299 Eigenvalues --- 0.35314 0.35389 0.35430 0.35563 0.35737 Eigenvalues --- 0.35889 0.36086 0.36472 0.37565 0.40031 Eigenvalues --- 0.40872 0.41482 0.41737 0.41829 0.42349 Eigenvalues --- 0.43768 0.43878 0.44758 0.45199 0.45508 Eigenvalues --- 0.46033 0.46555 0.46607 0.46886 0.48608 Eigenvalues --- 0.49010 0.51434 0.52244 0.52419 0.53369 Eigenvalues --- 0.53779 0.54335 0.54926 0.56686 0.57665 Eigenvalues --- 0.60155 0.67626 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.03922477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.13005 -0.13005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 -0.00000 0.00000 -0.00000 -0.00000 3.35978 R2 3.18796 0.00000 -0.00000 0.00000 0.00000 3.18796 R3 2.54926 -0.00000 -0.00000 0.00000 0.00000 2.54926 R4 2.59448 0.00000 -0.00000 0.00000 0.00000 2.59448 R5 1.82733 -0.00000 0.00000 -0.00000 -0.00000 1.82733 R6 2.66679 -0.00000 0.00000 -0.00000 -0.00000 2.66679 R7 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55397 0.00000 0.00000 0.00000 0.00000 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 -0.00000 -0.00000 0.00000 0.00000 2.54455 R12 2.71869 -0.00000 0.00000 -0.00000 -0.00000 2.71869 R13 2.53558 0.00000 0.00000 0.00000 0.00000 2.53558 R14 2.53002 0.00000 0.00000 -0.00000 -0.00000 2.53002 R15 2.19752 0.00000 -0.00000 0.00000 0.00000 2.19752 R16 2.04365 0.00000 0.00000 -0.00000 -0.00000 2.04365 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92755 -0.00000 0.00000 0.00000 0.00000 2.92755 R19 2.05544 0.00000 0.00000 -0.00000 0.00000 2.05544 R20 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R21 2.95236 0.00000 -0.00000 0.00000 0.00000 2.95236 R22 2.78830 -0.00000 -0.00000 -0.00000 -0.00000 2.78830 R23 2.64025 0.00000 -0.00000 0.00000 0.00000 2.64025 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R26 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04762 R27 2.64290 0.00000 -0.00000 0.00000 0.00000 2.64290 R28 2.61273 0.00000 0.00000 0.00000 0.00000 2.61273 R29 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R30 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R31 2.61250 0.00000 -0.00000 0.00000 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1.78456 0.00000 0.00000 -0.00000 0.00000 1.78456 A5 1.91678 -0.00000 -0.00000 0.00000 -0.00000 1.91678 A6 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A7 2.24877 -0.00000 0.00000 -0.00000 -0.00000 2.24877 A8 1.95592 0.00000 -0.00000 0.00000 -0.00000 1.95592 A9 2.01123 -0.00000 -0.00000 -0.00000 -0.00000 2.01123 A10 2.15084 0.00000 -0.00000 0.00000 -0.00000 2.15084 A11 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A12 1.92499 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13870 -0.00000 -0.00000 -0.00000 -0.00000 2.13870 A15 1.93040 -0.00000 0.00000 -0.00000 0.00000 1.93040 A16 1.88064 -0.00000 -0.00000 0.00000 0.00000 1.88064 A17 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A18 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A19 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A20 1.91749 -0.00000 -0.00000 0.00000 -0.00000 1.91749 A21 1.82837 0.00000 0.00000 -0.00000 -0.00000 1.82837 A22 1.95424 0.00000 0.00000 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-0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D96 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D97 3.13640 -0.00000 -0.00000 0.00000 -0.00000 3.13640 D98 -0.00337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D99 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D100 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D101 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D102 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00172 D103 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D104 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D105 -3.13901 0.00000 0.00000 -0.00000 0.00000 -3.13901 D106 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.754930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183040 5.332302 7.762279 2 9 0 -0.081035 7.400484 1.262634 3 9 0 2.967873 10.137861 4.855690 4 8 0 2.681924 5.906275 5.076471 5 1 0 1.732843 5.731042 5.016498 6 7 0 4.848327 6.197374 1.561221 7 7 0 4.819109 8.211752 2.592158 8 7 0 4.677728 7.213314 3.491989 9 7 0 1.863661 7.713511 8.779074 10 7 0 -0.056353 9.157316 15.988248 11 6 0 4.920946 7.550640 1.453945 12 6 0 4.686159 6.024383 2.859942 13 6 0 4.392641 7.499166 4.872850 14 6 0 2.885586 7.299503 5.171031 15 6 0 2.044302 8.086164 4.115451 16 6 0 1.299608 7.381338 3.166391 17 6 0 0.630827 8.090622 2.177396 18 6 0 0.633971 9.488812 2.145216 19 6 0 1.406387 10.171425 3.066617 20 6 0 2.111475 9.475976 4.011032 21 6 0 2.524084 7.829411 6.499801 22 6 0 2.179360 7.104960 7.625667 23 6 0 1.766366 5.490337 9.389350 24 6 0 1.640739 6.836565 9.765855 25 6 0 1.280158 7.311835 11.108713 26 6 0 1.202660 6.435988 12.200731 27 6 0 0.858121 6.906525 13.458870 28 6 0 0.587396 8.270176 13.638620 29 6 0 0.665367 9.156017 12.554033 30 6 0 1.010236 8.674954 11.301039 31 6 0 0.232441 8.759494 14.934388 32 1 0 5.060589 8.063912 0.512355 33 1 0 4.572337 5.087352 3.383954 34 1 0 1.274754 6.298399 3.139631 35 1 0 -0.009563 9.991591 1.422878 36 1 0 2.527829 8.906971 6.623815 37 1 0 1.615958 4.612605 10.004279 38 1 0 1.420879 5.379873 12.081542 39 1 0 0.800841 6.227117 14.302722 40 1 0 0.454688 10.210357 12.699947 41 1 0 1.073220 9.349719 10.454192 42 1 0 4.686163 8.528563 5.065888 43 1 0 4.961357 6.824020 5.516595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186710 0.000000 3 F 5.670769 5.449691 0.000000 4 O 2.791397 4.940845 4.246979 0.000000 5 H 2.810869 4.490956 4.579433 0.966983 0.000000 6 N 6.804794 5.082837 5.469650 4.139447 4.675750 7 N 6.478444 5.141712 3.501506 4.006818 4.642884 8 N 5.291224 5.258411 3.651884 2.863942 3.632299 9 N 2.608838 7.770245 4.742330 4.200587 4.254913 10 N 9.344098 14.830063 11.577618 11.710435 11.632707 11 C 7.225803 5.007890 4.698943 4.565068 5.115341 12 C 5.547746 5.212599 4.884283 2.990637 3.668631 13 C 4.233962 5.749538 2.998828 2.346341 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571909 3.622952 2.368628 2.466178 2.540765 16 C 5.108932 2.351772 3.638029 2.781189 2.516757 17 C 6.419394 1.349010 4.101979 4.169293 3.852604 18 C 7.157346 2.377246 3.635250 5.061713 4.855164 19 C 6.787455 3.625589 2.374899 4.884465 4.860618 20 C 5.589903 4.082703 1.372937 3.768731 3.896005 21 C 2.818815 5.865027 2.868621 2.397755 2.688755 22 C 1.777918 6.759062 4.182465 2.861436 2.982414 23 C 1.686995 8.550150 6.602815 4.428564 4.379601 24 C 2.563438 8.694095 6.063791 4.892835 4.877198 25 C 3.991537 9.940120 7.066477 6.350472 6.310224 26 C 4.677513 11.055320 8.412459 7.295472 7.238181 27 C 6.056793 12.242312 9.429066 8.636630 8.568580 28 C 6.760811 12.424500 9.289498 9.126087 9.060918 29 C 6.315460 11.451406 8.095062 8.398884 8.347718 30 C 5.007157 10.177658 6.893110 7.014654 6.977410 31 C 8.184719 13.742709 10.533880 10.550799 10.477942 32 H 8.264586 5.238258 5.248360 5.580734 6.066587 33 H 4.993844 5.612882 5.499814 2.666254 3.338003 34 H 4.809075 2.564347 4.533539 2.425950 2.013546 35 H 8.167282 2.597041 4.546507 6.105952 5.839723 36 H 3.767392 6.149629 2.198861 3.379674 3.647190 37 H 2.422005 9.331046 7.672294 5.205109 5.112976 38 H 4.386249 11.107988 8.788889 7.137111 7.080642 39 H 6.744521 13.122439 10.451620 9.421525 9.346052 40 H 7.152845 11.789594 8.237337 9.033443 8.985173 41 H 4.961626 9.466602 5.962726 6.585219 6.564941 42 H 4.873627 6.201894 2.363587 3.300528 4.068251 43 H 3.871352 6.622251 3.923304 2.496354 3.444996 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956400 6.874652 6.010194 0.000000 10 N 15.522765 14.287037 13.503597 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939208 15.446710 12 C 1.320190 2.207706 1.346518 6.771689 14.305911 13 C 3.587367 2.427181 1.438667 4.658355 12.086979 14 C 4.254147 3.349820 2.457312 3.772759 11.363038 15 C 4.237237 3.167925 2.843502 4.681974 12.104685 16 C 4.070841 3.661450 3.397932 5.650726 13.015096 17 C 4.663835 4.210511 4.344563 6.726385 13.869019 18 C 5.379165 4.398411 4.831528 6.976526 13.864198 19 C 5.468660 3.963849 4.430917 6.235592 13.043640 20 C 4.923531 3.307982 3.460448 5.089393 12.175989 21 C 5.696948 4.547856 3.750291 2.375853 9.922329 22 C 6.687646 5.790464 4.831240 1.341770 8.896253 23 C 8.442629 7.932664 6.798790 2.307467 7.766240 24 C 8.832509 7.965871 6.980447 1.338830 6.854500 25 C 10.253217 9.266376 8.340723 2.434961 5.385343 26 C 11.249311 10.419055 9.408640 3.711701 4.830737 27 C 12.568958 11.639522 10.678119 4.854156 3.507145 28 C 12.973650 11.829417 10.990990 5.055087 2.592717 29 C 12.128175 10.834397 10.099196 4.215097 3.509233 30 C 10.757946 9.516653 8.750323 2.830727 4.831170 31 C 14.377498 13.178323 12.372539 6.453127 1.162878 32 H 2.151543 2.098987 3.122230 8.870274 16.336519 33 H 2.151900 3.232601 2.131312 6.583385 14.030595 34 H 3.907941 4.064861 3.541392 5.844029 13.229973 35 H 6.165575 5.277416 5.828443 7.925418 14.589318 36 H 6.193261 4.689088 4.159191 2.551590 9.717678 37 H 9.178504 8.840451 7.651669 3.343367 7.697980 38 H 11.094722 10.469762 9.367442 4.067950 5.631487 39 H 13.368952 12.538842 11.527132 5.818044 3.487383 40 H 12.628512 11.189727 10.564223 4.857230 3.490413 41 H 10.162364 8.782837 8.125821 2.471435 5.651436 42 H 4.212295 2.497475 2.051124 4.734826 11.924124 43 H 4.006300 3.240118 2.081111 4.585923 11.843867 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245290 3.195173 1.549191 0.000000 15 C 3.955437 3.578639 2.536320 1.562319 0.000000 16 C 4.009392 3.661143 3.534508 2.557461 1.397163 17 C 4.384071 4.602275 4.665463 3.830360 2.398747 18 C 4.755262 5.378972 5.052355 4.361010 2.799694 19 C 4.671332 5.291273 4.395584 3.855453 2.419773 20 C 4.258959 4.457298 3.139145 2.584933 1.395347 21 C 5.593149 4.602311 2.499507 1.475505 2.445656 22 C 6.767945 5.492161 3.554155 2.561609 3.647275 23 C 8.784467 7.172417 5.597454 4.724400 5.884690 24 C 8.964235 7.591170 5.652743 4.782924 5.800985 25 C 10.321187 9.016684 6.971989 6.150904 7.077373 26 C 11.426351 9.977702 8.062516 7.279738 8.294769 27 C 12.690140 11.303510 9.303967 8.541272 9.491999 28 C 12.952361 11.748333 9.587130 8.827453 9.635723 29 C 11.995796 10.952136 8.697028 7.929989 8.617175 30 C 10.654717 9.580713 7.358312 6.556356 7.283450 31 C 14.323608 13.157077 10.960394 10.222225 10.990250 32 H 1.081453 3.132258 4.447360 5.197905 4.699020 33 H 3.148690 1.079616 2.840061 3.306416 3.989852 34 H 4.207654 3.433802 3.763922 2.779132 2.177276 35 H 5.501738 6.312979 6.123226 5.447741 3.885739 36 H 5.856124 5.209073 2.919815 2.196024 2.683171 37 H 9.626173 7.903215 6.509513 5.673770 6.850356 38 H 11.397741 9.803844 8.080100 7.320212 8.436306 39 H 13.557951 12.086108 10.170626 9.427829 10.429896 40 H 12.389273 11.500149 9.171776 8.430119 8.985134 41 H 9.952191 9.043441 6.752368 5.949776 6.535993 42 H 3.749344 3.337232 1.087694 2.182595 2.842267 43 H 4.127315 2.788002 1.092550 2.157388 3.473531 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392059 1.382595 0.000000 20 C 2.400011 2.733815 2.380012 1.368472 0.000000 21 C 3.579348 4.726080 5.028773 4.303606 3.012539 22 C 4.553624 5.749186 6.173033 5.548480 4.323415 23 C 6.520657 7.750046 8.351504 7.875222 6.703038 24 C 6.630692 7.757403 8.131553 7.487056 6.348707 25 C 7.942650 8.988691 9.246680 8.536305 7.466704 26 C 9.084183 10.175070 10.524093 9.870513 8.782861 27 C 10.312880 11.345722 11.606775 10.906837 9.870898 28 C 10.533985 11.462712 11.557923 10.772777 9.821772 29 C 9.574944 10.431244 10.414183 9.570330 8.670436 30 C 8.241946 9.150205 9.199622 8.378667 7.416102 31 C 11.896382 12.780726 12.816242 12.008983 11.106927 32 H 4.653471 4.732427 4.928643 4.931435 4.788730 33 H 4.002557 5.100089 6.034737 5.997644 5.070413 34 H 1.083555 2.133682 3.402676 3.875949 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385736 36 H 3.973646 4.902620 4.897253 3.938290 2.706243 37 H 7.383947 8.621321 9.300891 8.892443 7.734140 38 H 9.137860 10.298760 10.781150 10.209214 9.076790 39 H 11.207090 12.268867 12.588545 11.923687 10.871602 40 H 9.980277 10.735380 10.580885 9.680304 8.875894 41 H 7.552338 8.383698 8.321741 7.440595 6.527497 42 H 4.048823 4.998093 5.086519 4.177680 2.939274 43 H 4.386624 5.613200 6.098655 5.463087 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603189 2.551560 1.469410 0.000000 26 C 6.015679 4.725746 3.019252 2.506191 1.402004 27 C 7.214971 5.984255 4.403577 3.775678 2.421906 28 C 7.409978 6.328323 5.212846 4.261816 2.792627 29 C 6.470582 5.548675 4.966349 3.755681 2.422380 30 C 5.104760 4.164144 3.790524 2.476692 1.402834 31 C 8.789707 7.742440 6.617232 5.691633 4.222466 32 H 6.506793 7.734357 9.812045 9.941279 11.275641 33 H 4.628469 5.271548 6.640833 7.237588 8.686695 34 H 3.898149 4.646867 6.320889 6.658109 8.033265 35 H 6.072029 7.183218 9.320939 9.070996 10.132122 36 H 1.084680 2.091025 4.461099 3.865997 4.920920 37 H 4.842923 3.490995 1.082207 2.236840 2.935707 38 H 6.194605 4.837978 2.716516 2.744575 2.167643 39 H 8.150000 6.874153 5.061256 4.654032 3.407059 40 H 6.956516 6.194053 5.912625 4.625806 3.408058 41 H 4.478119 3.776644 4.063148 2.666801 2.150394 42 H 2.686914 3.855280 6.037248 5.850399 7.042516 43 H 2.813859 3.502374 5.194700 5.392854 6.712747 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409755 1.385766 0.000000 31 C 3.716568 2.449922 1.429840 2.451683 3.716630 32 H 12.415792 13.660620 13.869059 12.865172 11.540123 33 H 9.534627 10.890764 11.452873 10.766095 9.393599 34 H 9.062432 10.345535 10.704631 9.857398 8.504503 35 H 11.413760 12.455345 12.350870 11.182859 10.017564 36 H 6.242101 7.314895 7.306044 6.220794 4.922738 37 H 2.884431 4.215517 5.257774 5.295984 4.307106 38 H 1.084991 2.131760 3.387187 3.879859 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878602 3.397355 2.147835 1.084631 42 H 8.210947 9.366273 9.505703 8.522488 7.239543 43 H 7.678285 8.939972 9.337569 8.568504 7.245489 31 32 33 34 35 31 C 0.000000 32 H 15.224647 0.000000 33 H 12.873689 4.164658 0.000000 34 H 12.093788 4.934791 3.521418 0.000000 35 H 13.569729 5.500131 6.992223 4.270407 0.000000 36 H 8.623003 6.669000 5.409825 4.529280 5.887657 37 H 6.589141 10.671158 7.265967 7.076844 10.257498 38 H 4.579624 12.421660 9.255555 8.990151 11.701335 39 H 2.671144 14.549690 11.607875 11.173374 13.443155 40 H 2.673411 13.204504 11.401225 10.362218 11.288741 41 H 4.596459 10.788536 8.966597 7.928049 9.118610 42 H 10.829417 4.592467 3.831944 4.507972 6.120606 43 H 10.714641 5.156510 2.777681 4.417836 7.176495 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591855 2.223010 0.000000 39 H 8.314429 4.663440 2.456810 0.000000 40 H 6.551039 6.320601 4.964829 4.307541 0.000000 41 H 4.121129 4.789283 4.304511 4.963469 2.483283 42 H 2.688631 7.010606 8.354384 10.281609 8.888907 43 H 3.389201 6.018419 7.597307 9.739724 9.131150 41 42 43 41 H 0.000000 42 H 6.539226 0.000000 43 H 6.773229 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397074 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3935827468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3487964647 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3170 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1724 549. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 3 cycles NFock= 3 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 0.000000225 -0.000000095 -0.000000250 2 9 -0.000000454 0.000000471 0.000000228 3 9 -0.000000296 0.000000282 0.000000225 4 8 -0.000000089 0.000000217 -0.000000199 5 1 -0.000000061 0.000000161 -0.000000158 6 7 -0.000000370 0.000000634 -0.000000424 7 7 -0.000000407 0.000000533 -0.000000197 8 7 -0.000000255 0.000000540 -0.000000253 9 7 0.000000178 -0.000000135 -0.000000085 10 7 0.000000730 -0.000001079 0.000000305 11 6 -0.000000506 0.000000849 -0.000000198 12 6 -0.000000282 0.000000580 -0.000000387 13 6 -0.000000187 0.000000328 -0.000000252 14 6 -0.000000096 0.000000253 -0.000000002 15 6 -0.000000327 0.000000287 0.000000015 16 6 -0.000000289 0.000000355 0.000000067 17 6 -0.000000472 0.000000434 0.000000129 18 6 -0.000000476 0.000000479 0.000000445 19 6 -0.000000555 0.000000065 0.000000266 20 6 -0.000000464 0.000000372 0.000000110 21 6 -0.000000039 0.000000013 -0.000000127 22 6 0.000000080 -0.000000059 0.000000055 23 6 0.000000343 -0.000000293 -0.000000182 24 6 0.000000291 -0.000000371 0.000000047 25 6 0.000000390 -0.000000475 0.000000067 26 6 0.000000549 -0.000000623 -0.000000062 27 6 0.000000634 -0.000000819 0.000000045 28 6 0.000000586 -0.000000822 0.000000125 29 6 0.000000409 -0.000000590 0.000000236 30 6 0.000000339 -0.000000529 0.000000170 31 6 0.000000568 -0.000000848 0.000000533 32 1 -0.000000596 0.000000818 -0.000000232 33 1 -0.000000158 0.000000514 -0.000000457 34 1 -0.000000276 0.000000326 -0.000000044 35 1 -0.000000630 0.000000393 0.000000459 36 1 -0.000000109 0.000000081 0.000000105 37 1 0.000000453 -0.000000396 -0.000000222 38 1 0.000000587 -0.000000580 -0.000000164 39 1 0.000000729 -0.000000843 0.000000001 40 1 0.000000362 -0.000000679 0.000000435 41 1 0.000000219 -0.000000421 0.000000272 42 1 -0.000000220 0.000000348 -0.000000133 43 1 -0.000000056 0.000000328 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001079 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000036 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= 9.09D-13 DEPred=-1.75D-12 R=-5.18D-01 Trust test=-5.18D-01 RLast= 4.88D-05 DXMaxT set to 8.72D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00021 0.00245 0.00560 0.00700 0.01125 Eigenvalues --- 0.01306 0.01435 0.01532 0.01567 0.01794 Eigenvalues --- 0.01824 0.01848 0.01902 0.02017 0.02056 Eigenvalues --- 0.02062 0.02123 0.02128 0.02149 0.02165 Eigenvalues --- 0.02168 0.02185 0.02195 0.02200 0.02250 Eigenvalues --- 0.02292 0.02381 0.02415 0.02451 0.02473 Eigenvalues --- 0.02540 0.04018 0.04609 0.05392 0.05561 Eigenvalues --- 0.05690 0.06429 0.06558 0.07312 0.07390 Eigenvalues --- 0.08082 0.08403 0.09231 0.12369 0.12776 Eigenvalues --- 0.15368 0.15665 0.15850 0.15927 0.15975 Eigenvalues --- 0.16001 0.16002 0.16007 0.16029 0.16135 Eigenvalues --- 0.16148 0.16510 0.19085 0.21257 0.22048 Eigenvalues --- 0.22969 0.23228 0.23440 0.23679 0.23829 Eigenvalues --- 0.24005 0.24630 0.24730 0.24850 0.24990 Eigenvalues --- 0.25058 0.25341 0.25872 0.26090 0.26365 Eigenvalues --- 0.27008 0.30001 0.33167 0.33918 0.34403 Eigenvalues --- 0.34640 0.34910 0.35071 0.35261 0.35296 Eigenvalues --- 0.35312 0.35389 0.35428 0.35568 0.35743 Eigenvalues --- 0.35893 0.36083 0.36513 0.37676 0.40021 Eigenvalues --- 0.41034 0.41480 0.41792 0.41834 0.42348 Eigenvalues --- 0.43633 0.43917 0.44764 0.45152 0.45458 Eigenvalues --- 0.46064 0.46561 0.46627 0.46882 0.48562 Eigenvalues --- 0.49054 0.51419 0.52247 0.52403 0.53323 Eigenvalues --- 0.53736 0.54378 0.54963 0.56706 0.57468 Eigenvalues --- 0.60156 0.67825 1.26246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.38599719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15121 0.84879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 0.00000 0.00000 -0.00000 -0.00000 3.35978 R2 3.18796 0.00000 -0.00000 0.00000 -0.00000 3.18796 R3 2.54926 -0.00000 -0.00000 -0.00000 -0.00000 2.54926 R4 2.59448 0.00000 -0.00000 0.00000 -0.00000 2.59448 R5 1.82733 0.00000 0.00000 -0.00000 -0.00000 1.82733 R6 2.66679 0.00000 0.00000 -0.00000 0.00000 2.66679 R7 2.56899 0.00000 -0.00000 0.00000 0.00000 2.56899 R8 2.49480 0.00000 0.00000 -0.00000 0.00000 2.49480 R9 2.55397 -0.00000 -0.00000 0.00000 -0.00000 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 0.00000 -0.00000 0.00000 -0.00000 2.54455 R12 2.71869 0.00000 0.00000 -0.00000 0.00000 2.71869 R13 2.53558 -0.00000 -0.00000 0.00000 -0.00000 2.53558 R14 2.53002 0.00000 0.00000 0.00000 0.00000 2.53002 R15 2.19752 -0.00000 -0.00000 0.00000 -0.00000 2.19752 R16 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92755 0.00000 -0.00000 0.00000 -0.00000 2.92755 R19 2.05544 0.00000 -0.00000 0.00000 -0.00000 2.05544 R20 2.06462 0.00000 -0.00000 0.00000 -0.00000 2.06462 R21 2.95236 0.00000 -0.00000 0.00000 0.00000 2.95236 R22 2.78830 -0.00000 0.00000 -0.00000 -0.00000 2.78830 R23 2.64025 -0.00000 -0.00000 0.00000 -0.00000 2.64025 R24 2.63682 -0.00000 0.00000 -0.00000 0.00000 2.63682 R25 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R26 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R27 2.64290 -0.00000 -0.00000 0.00000 0.00000 2.64290 R28 2.61273 -0.00000 -0.00000 0.00000 -0.00000 2.61273 R29 2.06032 -0.00000 -0.00000 0.00000 -0.00000 2.06032 R30 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R31 2.61250 0.00000 0.00000 0.00000 0.00000 2.61250 R32 2.04975 0.00000 0.00000 -0.00000 0.00000 2.04975 R33 2.65227 0.00000 0.00000 -0.00000 0.00000 2.65227 R34 2.04508 0.00000 -0.00000 0.00000 -0.00000 2.04508 R35 2.77678 0.00000 0.00000 0.00000 0.00000 2.77678 R36 2.64940 0.00000 0.00000 -0.00000 0.00000 2.64940 R37 2.65097 0.00000 0.00000 -0.00000 0.00000 2.65097 R38 2.62054 0.00000 -0.00000 0.00000 -0.00000 2.62054 R39 2.05034 0.00000 -0.00000 -0.00000 -0.00000 2.05034 R40 2.64909 0.00000 0.00000 -0.00000 0.00000 2.64909 R41 2.05012 0.00000 0.00000 -0.00000 0.00000 2.05012 R42 2.65042 0.00000 0.00000 -0.00000 0.00000 2.65042 R43 2.70201 0.00000 0.00000 -0.00000 0.00000 2.70201 R44 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R45 2.05043 0.00000 0.00000 -0.00000 0.00000 2.05043 R46 2.04966 0.00000 -0.00000 -0.00000 -0.00000 2.04966 A1 1.55099 0.00000 0.00000 0.00000 0.00000 1.55099 A2 1.90150 0.00000 0.00000 -0.00000 0.00000 1.90150 A3 1.78711 -0.00000 -0.00000 0.00000 -0.00000 1.78711 A4 1.78456 0.00000 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-0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D96 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D97 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D98 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00337 D99 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D100 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D101 3.14136 0.00000 -0.00000 0.00000 -0.00000 3.14136 D102 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00172 D103 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D104 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D105 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13901 D106 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.344632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183046 5.332301 7.762280 2 9 0 -0.081040 7.400474 1.262640 3 9 0 2.967869 10.137861 4.855688 4 8 0 2.681932 5.906275 5.076472 5 1 0 1.732852 5.731038 5.016498 6 7 0 4.848330 6.197379 1.561219 7 7 0 4.819106 8.211757 2.592155 8 7 0 4.677730 7.213319 3.491987 9 7 0 1.863663 7.713511 8.779074 10 7 0 -0.056356 9.157318 15.988246 11 6 0 4.920943 7.550646 1.453943 12 6 0 4.686165 6.024388 2.859941 13 6 0 4.392644 7.499171 4.872848 14 6 0 2.885590 7.299504 5.171032 15 6 0 2.044301 8.086161 4.115453 16 6 0 1.299607 7.381333 3.166395 17 6 0 0.630822 8.090614 2.177401 18 6 0 0.633961 9.488805 2.145220 19 6 0 1.406378 10.171419 3.066619 20 6 0 2.111470 9.475973 4.011033 21 6 0 2.524088 7.829411 6.499801 22 6 0 2.179364 7.104960 7.625668 23 6 0 1.766370 5.490337 9.389350 24 6 0 1.640740 6.836564 9.765855 25 6 0 1.280158 7.311834 11.108713 26 6 0 1.202637 6.435985 12.200727 27 6 0 0.858097 6.906523 13.458865 28 6 0 0.587395 8.270177 13.638618 29 6 0 0.665388 9.156021 12.554036 30 6 0 1.010257 8.674958 11.301042 31 6 0 0.232439 8.759495 14.934386 32 1 0 5.060584 8.063918 0.512352 33 1 0 4.572346 5.087357 3.383953 34 1 0 1.274757 6.298394 3.139635 35 1 0 -0.009576 9.991581 1.422884 36 1 0 2.527831 8.906971 6.623815 37 1 0 1.615963 4.612605 10.004279 38 1 0 1.420837 5.379866 12.081534 39 1 0 0.800799 6.227111 14.302714 40 1 0 0.454726 10.210364 12.699953 41 1 0 1.073260 9.349725 10.454198 42 1 0 4.686163 8.528569 5.065885 43 1 0 4.961363 6.824027 5.516592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186706 0.000000 3 F 5.670769 5.449691 0.000000 4 O 2.791397 4.940845 4.246979 0.000000 5 H 2.810869 4.490954 4.579434 0.966983 0.000000 6 N 6.804796 5.082841 5.469649 4.139447 4.675749 7 N 6.478446 5.141714 3.501505 4.006818 4.642883 8 N 5.291226 5.258413 3.651883 2.863942 3.632299 9 N 2.608838 7.770241 4.742331 4.200587 4.254913 10 N 9.344099 14.830056 11.577617 11.710436 11.632708 11 C 7.225804 5.007892 4.698942 4.565068 5.115340 12 C 5.547749 5.212602 4.884282 2.990637 3.668631 13 C 4.233965 5.749539 2.998827 2.346341 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571908 3.622952 2.368628 2.466178 2.540765 16 C 5.108929 2.351772 3.638029 2.781189 2.516755 17 C 6.419390 1.349010 4.101979 4.169293 3.852602 18 C 7.157342 2.377246 3.635250 5.061713 4.855163 19 C 6.787452 3.625589 2.374899 4.884465 4.860617 20 C 5.589901 4.082703 1.372937 3.768731 3.896005 21 C 2.818815 5.865026 2.868622 2.397755 2.688755 22 C 1.777918 6.759058 4.182466 2.861436 2.982414 23 C 1.686995 8.550144 6.602816 4.428564 4.379600 24 C 2.563438 8.694089 6.063792 4.892835 4.877198 25 C 3.991537 9.940113 7.066478 6.350472 6.310224 26 C 4.677513 11.055306 8.412462 7.295472 7.238177 27 C 6.056793 12.242298 9.429069 8.636630 8.568577 28 C 6.760811 12.424493 9.289497 9.126087 9.060919 29 C 6.315460 11.451406 8.095059 8.398884 8.347721 30 C 5.007158 10.177660 6.893106 7.014655 6.977413 31 C 8.184720 13.742702 10.533880 10.550799 10.477943 32 H 8.264587 5.238262 5.248358 5.580734 6.066585 33 H 4.993847 5.612885 5.499813 2.666255 3.338002 34 H 4.809072 2.564346 4.533539 2.425951 2.013544 35 H 8.167278 2.597041 4.546507 6.105952 5.839722 36 H 3.767392 6.149628 2.198862 3.379674 3.647191 37 H 2.422005 9.331039 7.672294 5.205109 5.112975 38 H 4.386249 11.107968 8.788895 7.137112 7.080636 39 H 6.744521 13.122421 10.451624 9.421525 9.346048 40 H 7.152845 11.789599 8.237331 9.033443 8.985179 41 H 4.961627 9.466611 5.962719 6.585220 6.564948 42 H 4.873630 6.201895 2.363586 3.300528 4.068251 43 H 3.871356 6.622252 3.923303 2.496354 3.444996 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956401 6.874653 6.010195 0.000000 10 N 15.522766 14.287038 13.503598 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939209 15.446710 12 C 1.320190 2.207706 1.346518 6.771690 14.305913 13 C 3.587367 2.427182 1.438667 4.658357 12.086981 14 C 4.254147 3.349820 2.457312 3.772759 11.363038 15 C 4.237237 3.167925 2.843503 4.681972 12.104683 16 C 4.070843 3.661451 3.397933 5.650723 13.015092 17 C 4.663838 4.210512 4.344565 6.726381 13.869013 18 C 5.379167 4.398413 4.831530 6.976522 13.864191 19 C 5.468661 3.963849 4.430918 6.235589 13.043635 20 C 4.923532 3.307982 3.460448 5.089391 12.175986 21 C 5.696948 4.547856 3.750291 2.375853 9.922329 22 C 6.687647 5.790465 4.831241 1.341770 8.896253 23 C 8.442631 7.932666 6.798792 2.307467 7.766241 24 C 8.832510 7.965873 6.980449 1.338830 6.854500 25 C 10.253218 9.266378 8.340725 2.434961 5.385343 26 C 11.249317 10.419062 9.408648 3.711702 4.830737 27 C 12.568963 11.639528 10.678126 4.854157 3.507146 28 C 12.973651 11.829418 10.990992 5.055087 2.592717 29 C 12.128173 10.834392 10.099192 4.215096 3.509233 30 C 10.757944 9.516648 8.750319 2.830725 4.831170 31 C 14.377499 13.178323 12.372541 6.453127 1.162878 32 H 2.151543 2.098987 3.122230 8.870275 16.336519 33 H 2.151900 3.232601 2.131312 6.583387 14.030598 34 H 3.907944 4.064862 3.541393 5.844026 13.229970 35 H 6.165578 5.277418 5.828445 7.925413 14.589310 36 H 6.193261 4.689088 4.159190 2.551590 9.717678 37 H 9.178506 8.840453 7.651671 3.343367 7.697982 38 H 11.094731 10.469773 9.367455 4.067952 5.631486 39 H 13.368959 12.538851 11.527142 5.818046 3.487383 40 H 12.628507 11.189719 10.564216 4.857229 3.490413 41 H 10.162358 8.782827 8.125812 2.471432 5.651436 42 H 4.212295 2.497476 2.051124 4.734828 11.924125 43 H 4.006300 3.240118 2.081111 4.585925 11.843871 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245290 3.195173 1.549191 0.000000 15 C 3.955437 3.578639 2.536320 1.562320 0.000000 16 C 4.009393 3.661145 3.534508 2.557461 1.397163 17 C 4.384073 4.602277 4.665463 3.830360 2.398747 18 C 4.755264 5.378974 5.052356 4.361010 2.799694 19 C 4.671333 5.291274 4.395584 3.855453 2.419773 20 C 4.258959 4.457298 3.139145 2.584933 1.395347 21 C 5.593149 4.602311 2.499507 1.475505 2.445656 22 C 6.767945 5.492162 3.554156 2.561609 3.647274 23 C 8.784469 7.172420 5.597457 4.724400 5.884687 24 C 8.964236 7.591172 5.652746 4.782925 5.800983 25 C 10.321188 9.016687 6.971992 6.150904 7.077371 26 C 11.426357 9.977708 8.062525 7.279740 8.294765 27 C 12.690145 11.303516 9.303974 8.541273 9.491996 28 C 12.952362 11.748335 9.587132 8.827453 9.635721 29 C 11.995792 10.952134 8.697024 7.929987 8.617173 30 C 10.654713 9.580711 7.358308 6.556354 7.283449 31 C 14.323608 13.157079 10.960396 10.222225 10.990248 32 H 1.081453 3.132258 4.447360 5.197905 4.699020 33 H 3.148690 1.079616 2.840061 3.306416 3.989853 34 H 4.207656 3.433804 3.763923 2.779132 2.177276 35 H 5.501741 6.312981 6.123227 5.447741 3.885739 36 H 5.856123 5.209073 2.919814 2.196024 2.683171 37 H 9.626174 7.903217 6.509516 5.673770 6.850353 38 H 11.397751 9.803855 8.080114 7.320216 8.436302 39 H 13.557959 12.086117 10.170636 9.427831 10.429892 40 H 12.389267 11.500144 9.171768 8.430116 8.985134 41 H 9.952184 9.043434 6.752358 5.949773 6.535993 42 H 3.749345 3.337232 1.087694 2.182595 2.842267 43 H 4.127315 2.788002 1.092550 2.157388 3.473532 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392059 1.382595 0.000000 20 C 2.400011 2.733815 2.380012 1.368472 0.000000 21 C 3.579347 4.726079 5.028772 4.303605 3.012539 22 C 4.553622 5.749183 6.173030 5.548478 4.323413 23 C 6.520653 7.750041 8.351498 7.875218 6.703036 24 C 6.630688 7.757398 8.131548 7.487052 6.348705 25 C 7.942646 8.988686 9.246674 8.536300 7.466702 26 C 9.084175 10.175059 10.524083 9.870506 8.782858 27 C 10.312872 11.345711 11.606765 10.906830 9.870895 28 C 10.533981 11.462706 11.557916 10.772772 9.821770 29 C 9.574944 10.431243 10.414182 9.570327 8.670434 30 C 8.241947 9.150206 9.199621 8.378665 7.416100 31 C 11.896378 12.780720 12.816236 12.008978 11.106924 32 H 4.653473 4.732429 4.928645 4.931436 4.788730 33 H 4.002559 5.100091 6.034739 5.997645 5.070413 34 H 1.083555 2.133682 3.402676 3.875949 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385735 36 H 3.973645 4.902619 4.897253 3.938289 2.706243 37 H 7.383942 8.621316 9.300885 8.892439 7.734138 38 H 9.137849 10.298745 10.781136 10.209206 9.076787 39 H 11.207080 12.268853 12.588532 11.923679 10.871599 40 H 9.980279 10.735383 10.580887 9.680303 8.875892 41 H 7.552343 8.383704 8.321746 7.440596 6.527496 42 H 4.048824 4.998093 5.086520 4.177680 2.939274 43 H 4.386624 5.613201 6.098655 5.463087 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223186 1.403519 0.000000 25 C 4.801803 3.603189 2.551561 1.469411 0.000000 26 C 6.015681 4.725747 3.019252 2.506192 1.402004 27 C 7.214972 5.984256 4.403577 3.775678 2.421906 28 C 7.409978 6.328323 5.212847 4.261816 2.792627 29 C 6.470581 5.548674 4.966350 3.755681 2.422380 30 C 5.104758 4.164143 3.790526 2.476692 1.402834 31 C 8.789707 7.742440 6.617233 5.691634 4.222466 32 H 6.506792 7.734357 9.812047 9.941280 11.275642 33 H 4.628470 5.271549 6.640836 7.237591 8.686698 34 H 3.898148 4.646865 6.320885 6.658105 8.033261 35 H 6.072028 7.183215 9.320932 9.070990 10.132114 36 H 1.084680 2.091025 4.461099 3.865997 4.920920 37 H 4.842923 3.490995 1.082207 2.236840 2.935708 38 H 6.194609 4.837981 2.716514 2.744576 2.167643 39 H 8.150002 6.874155 5.061255 4.654033 3.407059 40 H 6.956513 6.194052 5.912627 4.625806 3.408058 41 H 4.478115 3.776642 4.063149 2.666801 2.150394 42 H 2.686914 3.855281 6.037251 5.850402 7.042519 43 H 2.813860 3.502377 5.194706 5.392859 6.712751 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409755 1.385766 0.000000 31 C 3.716569 2.449922 1.429840 2.451683 3.716630 32 H 12.415797 13.660624 13.869060 12.865169 11.540119 33 H 9.534634 10.890770 11.452875 10.766093 9.393597 34 H 9.062423 10.345527 10.704627 9.857398 8.504504 35 H 11.413747 12.455332 12.350862 11.182857 10.017564 36 H 6.242104 7.314897 7.306043 6.220791 4.922735 37 H 2.884430 4.215517 5.257776 5.295987 4.307109 38 H 1.084991 2.131759 3.387187 3.879859 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878602 3.397355 2.147835 1.084631 42 H 8.210958 9.366282 9.505705 8.522483 7.239537 43 H 7.678297 8.939983 9.337572 8.568500 7.245484 31 32 33 34 35 31 C 0.000000 32 H 15.224647 0.000000 33 H 12.873691 4.164658 0.000000 34 H 12.093784 4.934792 3.521420 0.000000 35 H 13.569721 5.500134 6.992226 4.270407 0.000000 36 H 8.623003 6.668999 5.409824 4.529280 5.887656 37 H 6.589142 10.671160 7.265970 7.076839 10.257491 38 H 4.579624 12.421669 9.255566 8.990139 11.701318 39 H 2.671144 14.549697 11.607883 11.173363 13.443138 40 H 2.673411 13.204498 11.401222 10.362222 11.288744 41 H 4.596459 10.788529 8.966592 7.928055 9.118616 42 H 10.829418 4.592467 3.831943 4.507973 6.120607 43 H 10.714645 5.156510 2.777680 4.417837 7.176495 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591860 2.223005 0.000000 39 H 8.314432 4.663439 2.456809 0.000000 40 H 6.551034 6.320604 4.964829 4.307541 0.000000 41 H 4.121122 4.789286 4.304511 4.963469 2.483283 42 H 2.688630 7.010609 8.354401 10.281622 8.888896 43 H 3.389200 6.018424 7.597328 9.739740 9.131140 41 42 43 41 H 0.000000 42 H 6.539212 0.000000 43 H 6.773216 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397071 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3935908248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3488045552 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000018 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3303 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2899 1250. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 5 cycles NFock= 5 Conv=0.12D-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 0.000000206 -0.000000076 -0.000000183 2 9 -0.000000471 0.000000448 0.000000196 3 9 -0.000000322 0.000000278 0.000000219 4 8 -0.000000080 0.000000220 -0.000000207 5 1 -0.000000051 0.000000167 -0.000000157 6 7 -0.000000377 0.000000662 -0.000000385 7 7 -0.000000399 0.000000577 -0.000000203 8 7 -0.000000267 0.000000511 -0.000000231 9 7 0.000000172 -0.000000194 -0.000000001 10 7 0.000000719 -0.000001066 0.000000344 11 6 -0.000000504 0.000000801 -0.000000215 12 6 -0.000000279 0.000000567 -0.000000427 13 6 -0.000000187 0.000000341 -0.000000239 14 6 -0.000000145 0.000000238 0.000000025 15 6 -0.000000292 0.000000286 0.000000032 16 6 -0.000000268 0.000000348 0.000000088 17 6 -0.000000504 0.000000366 0.000000131 18 6 -0.000000549 0.000000359 0.000000350 19 6 -0.000000496 0.000000404 0.000000317 20 6 -0.000000398 0.000000231 0.000000185 21 6 -0.000000045 0.000000012 -0.000000078 22 6 0.000000091 -0.000000071 -0.000000021 23 6 0.000000353 -0.000000253 -0.000000233 24 6 0.000000291 -0.000000365 0.000000023 25 6 0.000000396 -0.000000478 0.000000042 26 6 0.000000555 -0.000000605 -0.000000067 27 6 0.000000627 -0.000000743 0.000000059 28 6 0.000000569 -0.000000795 0.000000185 29 6 0.000000396 -0.000000645 0.000000287 30 6 0.000000328 -0.000000542 0.000000195 31 6 0.000000621 -0.000000917 0.000000348 32 1 -0.000000597 0.000000821 -0.000000222 33 1 -0.000000161 0.000000518 -0.000000458 34 1 -0.000000277 0.000000324 -0.000000050 35 1 -0.000000640 0.000000419 0.000000427 36 1 -0.000000107 0.000000055 0.000000104 37 1 0.000000464 -0.000000351 -0.000000252 38 1 0.000000605 -0.000000567 -0.000000155 39 1 0.000000751 -0.000000837 -0.000000010 40 1 0.000000348 -0.000000695 0.000000422 41 1 0.000000201 -0.000000425 0.000000272 42 1 -0.000000223 0.000000348 -0.000000135 43 1 -0.000000059 0.000000328 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001066 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000014 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= 2.41D-11 DEPred=-5.34D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 4.07D-05 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 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00215 0.00561 0.00681 0.01131 Eigenvalues --- 0.01307 0.01402 0.01506 0.01567 0.01794 Eigenvalues --- 0.01816 0.01833 0.01911 0.02017 0.02056 Eigenvalues --- 0.02062 0.02123 0.02127 0.02137 0.02165 Eigenvalues --- 0.02167 0.02183 0.02195 0.02200 0.02227 Eigenvalues --- 0.02288 0.02381 0.02417 0.02453 0.02471 Eigenvalues --- 0.02541 0.04011 0.04609 0.05387 0.05544 Eigenvalues --- 0.05697 0.06418 0.06558 0.07261 0.07371 Eigenvalues --- 0.08063 0.08403 0.09218 0.12366 0.12738 Eigenvalues --- 0.15240 0.15627 0.15855 0.15922 0.15973 Eigenvalues --- 0.16001 0.16003 0.16007 0.16027 0.16132 Eigenvalues --- 0.16142 0.16452 0.18865 0.21237 0.22046 Eigenvalues --- 0.22972 0.23229 0.23429 0.23664 0.23821 Eigenvalues --- 0.24007 0.24612 0.24730 0.24845 0.24992 Eigenvalues --- 0.25056 0.25348 0.25868 0.26082 0.26375 Eigenvalues --- 0.26981 0.29961 0.33106 0.33930 0.34403 Eigenvalues --- 0.34578 0.34911 0.35050 0.35261 0.35297 Eigenvalues --- 0.35313 0.35388 0.35428 0.35565 0.35737 Eigenvalues --- 0.35895 0.36075 0.36495 0.37414 0.40056 Eigenvalues --- 0.40923 0.41454 0.41775 0.41877 0.42351 Eigenvalues --- 0.43504 0.43862 0.44764 0.45136 0.45452 Eigenvalues --- 0.46015 0.46561 0.46613 0.46882 0.48585 Eigenvalues --- 0.49012 0.51423 0.52240 0.52389 0.53363 Eigenvalues --- 0.53716 0.54326 0.55067 0.56737 0.57219 Eigenvalues --- 0.60133 0.67492 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.66634817D-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: 0.65119 0.34881 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 3.35978 -0.00000 0.00000 -0.00000 0.00000 3.35978 R2 3.18796 -0.00000 0.00000 -0.00000 -0.00000 3.18796 R3 2.54926 -0.00000 0.00000 -0.00000 -0.00000 2.54926 R4 2.59448 0.00000 0.00000 0.00000 0.00000 2.59448 R5 1.82733 -0.00000 0.00000 -0.00000 -0.00000 1.82733 R6 2.66679 -0.00000 -0.00000 0.00000 0.00000 2.66679 R7 2.56899 0.00000 -0.00000 0.00000 0.00000 2.56899 R8 2.49480 -0.00000 -0.00000 0.00000 0.00000 2.49480 R9 2.55397 0.00000 0.00000 -0.00000 -0.00000 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 0.00000 0.00000 0.00000 0.00000 2.54455 R12 2.71869 0.00000 -0.00000 0.00000 0.00000 2.71869 R13 2.53558 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-0.00000 -0.00129 D96 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D97 3.13640 -0.00000 -0.00000 -0.00000 -0.00000 3.13640 D98 -0.00337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D99 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D100 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D101 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D102 -0.00172 -0.00000 -0.00000 0.00000 0.00000 -0.00172 D103 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D104 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D105 -3.13901 0.00000 0.00000 -0.00000 0.00000 -3.13901 D106 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.125822D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183045 5.332301 7.762280 2 9 0 -0.081042 7.400477 1.262644 3 9 0 2.967873 10.137860 4.855689 4 8 0 2.681932 5.906274 5.076472 5 1 0 1.732852 5.731039 5.016498 6 7 0 4.848327 6.197379 1.561217 7 7 0 4.819107 8.211756 2.592154 8 7 0 4.677730 7.213318 3.491986 9 7 0 1.863665 7.713510 8.779074 10 7 0 -0.056359 9.157319 15.988244 11 6 0 4.920943 7.550645 1.453941 12 6 0 4.686163 6.024387 2.859938 13 6 0 4.392646 7.499169 4.872847 14 6 0 2.885592 7.299503 5.171032 15 6 0 2.044303 8.086161 4.115454 16 6 0 1.299607 7.381334 3.166397 17 6 0 0.630822 8.090616 2.177403 18 6 0 0.633962 9.488807 2.145223 19 6 0 1.406381 10.171421 3.066622 20 6 0 2.111473 9.475974 4.011034 21 6 0 2.524090 7.829410 6.499801 22 6 0 2.179365 7.104959 7.625668 23 6 0 1.766368 5.490336 9.389350 24 6 0 1.640740 6.836564 9.765855 25 6 0 1.280158 7.311835 11.108712 26 6 0 1.202643 6.435986 12.200728 27 6 0 0.858103 6.906524 13.458866 28 6 0 0.587393 8.270177 13.638617 29 6 0 0.665381 9.156020 12.554033 30 6 0 1.010251 8.674957 11.301040 31 6 0 0.232436 8.759496 14.934385 32 1 0 5.060583 8.063918 0.512351 33 1 0 4.572344 5.087356 3.383949 34 1 0 1.274755 6.298395 3.139637 35 1 0 -0.009576 9.991584 1.422888 36 1 0 2.527835 8.906970 6.623815 37 1 0 1.615959 4.612605 10.004279 38 1 0 1.420848 5.379868 12.081536 39 1 0 0.800809 6.227114 14.302716 40 1 0 0.454714 10.210363 12.699949 41 1 0 1.073248 9.349723 10.454195 42 1 0 4.686166 8.528567 5.065885 43 1 0 4.961365 6.824024 5.516590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186704 0.000000 3 F 5.670770 5.449691 0.000000 4 O 2.791397 4.940846 4.246979 0.000000 5 H 2.810869 4.490953 4.579434 0.966983 0.000000 6 N 6.804798 5.082841 5.469648 4.139448 4.675749 7 N 6.478448 5.141715 3.501504 4.006819 4.642884 8 N 5.291228 5.258413 3.651882 2.863943 3.632299 9 N 2.608838 7.770238 4.742331 4.200587 4.254913 10 N 9.344099 14.830051 11.577617 11.710436 11.632707 11 C 7.225806 5.007894 4.698941 4.565069 5.115340 12 C 5.547751 5.212602 4.884281 2.990638 3.668630 13 C 4.233967 5.749539 2.998827 2.346341 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571907 3.622952 2.368628 2.466178 2.540764 16 C 5.108928 2.351772 3.638029 2.781189 2.516755 17 C 6.419388 1.349010 4.101979 4.169293 3.852602 18 C 7.157341 2.377246 3.635250 5.061713 4.855163 19 C 6.787451 3.625589 2.374900 4.884465 4.860617 20 C 5.589901 4.082703 1.372937 3.768731 3.896004 21 C 2.818815 5.865025 2.868622 2.397755 2.688756 22 C 1.777918 6.759057 4.182466 2.861436 2.982414 23 C 1.686995 8.550141 6.602816 4.428564 4.379600 24 C 2.563438 8.694086 6.063792 4.892835 4.877198 25 C 3.991537 9.940110 7.066477 6.350472 6.310223 26 C 4.677513 11.055305 8.412461 7.295472 7.238178 27 C 6.056793 12.242296 9.429068 8.636630 8.568578 28 C 6.760811 12.424488 9.289497 9.126087 9.060918 29 C 6.315460 11.451400 8.095059 8.398884 8.347720 30 C 5.007157 10.177653 6.893107 7.014654 6.977412 31 C 8.184720 13.742697 10.533880 10.550799 10.477943 32 H 8.264589 5.238263 5.248357 5.580735 6.066586 33 H 4.993849 5.612884 5.499812 2.666255 3.338001 34 H 4.809071 2.564346 4.533539 2.425951 2.013543 35 H 8.167276 2.597041 4.546507 6.105952 5.839721 36 H 3.767392 6.149628 2.198862 3.379674 3.647192 37 H 2.422005 9.331036 7.672294 5.205109 5.112975 38 H 4.386249 11.107969 8.788893 7.137112 7.080638 39 H 6.744521 13.122420 10.451623 9.421525 9.346049 40 H 7.152845 11.789591 8.237332 9.033442 8.985177 41 H 4.961627 9.466603 5.962720 6.585219 6.564945 42 H 4.873631 6.201895 2.363586 3.300528 4.068251 43 H 3.871359 6.622252 3.923303 2.496354 3.444997 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956402 6.874654 6.010196 0.000000 10 N 15.522768 14.287039 13.503600 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939209 15.446711 12 C 1.320190 2.207706 1.346518 6.771691 14.305915 13 C 3.587367 2.427182 1.438667 4.658358 12.086983 14 C 4.254148 3.349820 2.457312 3.772759 11.363038 15 C 4.237237 3.167926 2.843503 4.681971 12.104681 16 C 4.070844 3.661452 3.397934 5.650722 13.015089 17 C 4.663838 4.210514 4.344565 6.726379 13.869009 18 C 5.379167 4.398414 4.831530 6.976520 13.864186 19 C 5.468660 3.963850 4.430918 6.235587 13.043632 20 C 4.923531 3.307982 3.460448 5.089390 12.175985 21 C 5.696948 4.547856 3.750292 2.375853 9.922329 22 C 6.687647 5.790466 4.831242 1.341770 8.896254 23 C 8.442633 7.932667 6.798794 2.307467 7.766241 24 C 8.832512 7.965874 6.980450 1.338830 6.854500 25 C 10.253220 9.266379 8.340727 2.434961 5.385343 26 C 11.249317 10.419062 9.408648 3.711702 4.830737 27 C 12.568963 11.639528 10.678126 4.854156 3.507146 28 C 12.973653 11.829419 10.990994 5.055087 2.592717 29 C 12.128174 10.834394 10.099195 4.215096 3.509233 30 C 10.757945 9.516650 8.750322 2.830726 4.831171 31 C 14.377501 13.178324 12.372543 6.453127 1.162878 32 H 2.151543 2.098988 3.122230 8.870275 16.336520 33 H 2.151900 3.232601 2.131312 6.583388 14.030600 34 H 3.907945 4.064864 3.541394 5.844025 13.229967 35 H 6.165578 5.277419 5.828445 7.925411 14.589304 36 H 6.193260 4.689087 4.159190 2.551590 9.717678 37 H 9.178508 8.840455 7.651674 3.343367 7.697981 38 H 11.094731 10.469772 9.367454 4.067951 5.631487 39 H 13.368960 12.538850 11.527142 5.818045 3.487384 40 H 12.628509 11.189722 10.564219 4.857229 3.490413 41 H 10.162360 8.782831 8.125815 2.471433 5.651436 42 H 4.212295 2.497475 2.051124 4.734829 11.924127 43 H 4.006300 3.240118 2.081111 4.585927 11.843874 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245290 3.195173 1.549191 0.000000 15 C 3.955437 3.578639 2.536320 1.562320 0.000000 16 C 4.009394 3.661145 3.534509 2.557461 1.397163 17 C 4.384074 4.602276 4.665464 3.830360 2.398748 18 C 4.755265 5.378973 5.052356 4.361010 2.799694 19 C 4.671332 5.291273 4.395584 3.855453 2.419773 20 C 4.258959 4.457297 3.139145 2.584933 1.395347 21 C 5.593149 4.602311 2.499508 1.475504 2.445655 22 C 6.767946 5.492163 3.554157 2.561609 3.647273 23 C 8.784471 7.172422 5.597459 4.724400 5.884686 24 C 8.964237 7.591174 5.652748 4.782925 5.800981 25 C 10.321189 9.016688 6.971993 6.150904 7.077369 26 C 11.426357 9.977709 8.062525 7.279739 8.294764 27 C 12.690145 11.303517 9.303975 8.541273 9.491995 28 C 12.952363 11.748337 9.587134 8.827453 9.635719 29 C 11.995794 10.952137 8.697027 7.929988 8.617171 30 C 10.654715 9.580713 7.358311 6.556355 7.283447 31 C 14.323609 13.157081 10.960398 10.222225 10.990246 32 H 1.081453 3.132258 4.447360 5.197906 4.699020 33 H 3.148690 1.079616 2.840061 3.306416 3.989852 34 H 4.207658 3.433805 3.763924 2.779133 2.177276 35 H 5.501742 6.312981 6.123227 5.447741 3.885739 36 H 5.856123 5.209072 2.919814 2.196024 2.683171 37 H 9.626176 7.903220 6.509519 5.673770 6.850352 38 H 11.397750 9.803854 8.080112 7.320215 8.436302 39 H 13.557959 12.086117 10.170636 9.427831 10.429891 40 H 12.389269 11.500147 9.171772 8.430117 8.985131 41 H 9.952186 9.043437 6.752362 5.949774 6.535991 42 H 3.749344 3.337232 1.087694 2.182595 2.842267 43 H 4.127315 2.788002 1.092550 2.157388 3.473532 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392059 1.382595 0.000000 20 C 2.400011 2.733815 2.380012 1.368472 0.000000 21 C 3.579346 4.726079 5.028771 4.303605 3.012538 22 C 4.553620 5.749182 6.173028 5.548477 4.323413 23 C 6.520651 7.750038 8.351496 7.875216 6.703036 24 C 6.630686 7.757395 8.131545 7.487050 6.348704 25 C 7.942644 8.988683 9.246671 8.536298 7.466701 26 C 9.084174 10.175058 10.524081 9.870505 8.782857 27 C 10.312871 11.345710 11.606763 10.906828 9.870893 28 C 10.533978 11.462703 11.557912 10.772769 9.821768 29 C 9.574940 10.431238 10.414176 9.570324 8.670432 30 C 8.241942 9.150201 9.199616 8.378662 7.416098 31 C 11.896375 12.780716 12.816231 12.008975 11.106922 32 H 4.653474 4.732430 4.928646 4.931436 4.788730 33 H 4.002558 5.100090 6.034738 5.997644 5.070412 34 H 1.083555 2.133682 3.402675 3.875949 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385735 36 H 3.973645 4.902619 4.897252 3.938289 2.706242 37 H 7.383940 8.621313 9.300883 8.892437 7.734137 38 H 9.137849 10.298745 10.781136 10.209205 9.076786 39 H 11.207079 12.268852 12.588531 11.923677 10.871598 40 H 9.980274 10.735376 10.580880 9.680299 8.875890 41 H 7.552338 8.383697 8.321739 7.440592 6.527494 42 H 4.048824 4.998094 5.086520 4.177680 2.939274 43 H 4.386625 5.613201 6.098656 5.463087 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603189 2.551561 1.469411 0.000000 26 C 6.015681 4.725747 3.019252 2.506192 1.402004 27 C 7.214972 5.984255 4.403577 3.775678 2.421906 28 C 7.409978 6.328323 5.212847 4.261816 2.792627 29 C 6.470581 5.548674 4.966350 3.755681 2.422380 30 C 5.104758 4.164143 3.790525 2.476691 1.402834 31 C 8.789707 7.742440 6.617232 5.691634 4.222466 32 H 6.506793 7.734358 9.812048 9.941281 11.275643 33 H 4.628470 5.271550 6.640838 7.237593 8.686700 34 H 3.898147 4.646864 6.320883 6.658103 8.033259 35 H 6.072027 7.183213 9.320930 9.070987 10.132111 36 H 1.084680 2.091025 4.461099 3.865997 4.920920 37 H 4.842923 3.490995 1.082207 2.236840 2.935707 38 H 6.194608 4.837980 2.716515 2.744576 2.167643 39 H 8.150001 6.874154 5.061255 4.654032 3.407059 40 H 6.956514 6.194052 5.912626 4.625806 3.408058 41 H 4.478116 3.776642 4.063149 2.666801 2.150394 42 H 2.686914 3.855282 6.037253 5.850403 7.042520 43 H 2.813860 3.502378 5.194709 5.392861 6.712754 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409756 1.385766 0.000000 31 C 3.716569 2.449922 1.429840 2.451683 3.716630 32 H 12.415797 13.660624 13.869061 12.865170 11.540120 33 H 9.534635 10.890771 11.452877 10.766096 9.393600 34 H 9.062422 10.345526 10.704625 9.857394 8.504500 35 H 11.413745 12.455330 12.350857 11.182850 10.017557 36 H 6.242103 7.314896 7.306043 6.220791 4.922736 37 H 2.884430 4.215517 5.257775 5.295986 4.307108 38 H 1.084991 2.131760 3.387187 3.879859 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878602 3.397355 2.147835 1.084631 42 H 8.210957 9.366282 9.505706 8.522487 7.239541 43 H 7.678298 8.939984 9.337575 8.568505 7.245489 31 32 33 34 35 31 C 0.000000 32 H 15.224648 0.000000 33 H 12.873693 4.164658 0.000000 34 H 12.093781 4.934794 3.521420 0.000000 35 H 13.569715 5.500135 6.992224 4.270407 0.000000 36 H 8.623003 6.668999 5.409824 4.529280 5.887656 37 H 6.589142 10.671162 7.265973 7.076837 10.257488 38 H 4.579624 12.421668 9.255566 8.990139 11.701317 39 H 2.671144 14.549697 11.607884 11.173363 13.443137 40 H 2.673411 13.204499 11.401225 10.362216 11.288735 41 H 4.596459 10.788531 8.966594 7.928050 9.118608 42 H 10.829420 4.592467 3.831943 4.507973 6.120608 43 H 10.714648 5.156510 2.777681 4.417837 7.176495 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591858 2.223007 0.000000 39 H 8.314431 4.663440 2.456809 0.000000 40 H 6.551036 6.320603 4.964829 4.307541 0.000000 41 H 4.121124 4.789285 4.304511 4.963469 2.483283 42 H 2.688630 7.010611 8.354398 10.281621 8.888901 43 H 3.389200 6.018427 7.597326 9.739739 9.131146 41 42 43 41 H 0.000000 42 H 6.539218 0.000000 43 H 6.773223 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397071 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3935922969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3488060278 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3408. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2140 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2969 856. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 2 cycles NFock= 2 Conv=0.48D-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 0.000000187 -0.000000057 -0.000000100 2 9 -0.000000505 0.000000415 0.000000154 3 9 -0.000000370 0.000000253 0.000000176 4 8 -0.000000060 0.000000218 -0.000000218 5 1 -0.000000041 0.000000172 -0.000000153 6 7 -0.000000390 0.000000723 -0.000000353 7 7 -0.000000414 0.000000613 -0.000000183 8 7 -0.000000296 0.000000482 -0.000000219 9 7 0.000000142 -0.000000261 0.000000144 10 7 0.000000711 -0.000001057 0.000000366 11 6 -0.000000483 0.000000719 -0.000000263 12 6 -0.000000265 0.000000566 -0.000000424 13 6 -0.000000171 0.000000348 -0.000000220 14 6 -0.000000182 0.000000204 -0.000000024 15 6 -0.000000249 0.000000299 0.000000068 16 6 -0.000000272 0.000000316 0.000000105 17 6 -0.000000516 0.000000271 0.000000143 18 6 -0.000000623 0.000000251 0.000000222 19 6 -0.000000423 0.000000770 0.000000408 20 6 -0.000000306 0.000000113 0.000000286 21 6 -0.000000049 0.000000054 -0.000000007 22 6 0.000000110 -0.000000112 -0.000000134 23 6 0.000000370 -0.000000196 -0.000000266 24 6 0.000000288 -0.000000376 -0.000000004 25 6 0.000000403 -0.000000488 0.000000016 26 6 0.000000553 -0.000000557 -0.000000113 27 6 0.000000635 -0.000000792 0.000000034 28 6 0.000000562 -0.000000787 0.000000201 29 6 0.000000415 -0.000000640 0.000000245 30 6 0.000000338 -0.000000586 0.000000215 31 6 0.000000635 -0.000000927 0.000000317 32 1 -0.000000601 0.000000829 -0.000000207 33 1 -0.000000160 0.000000513 -0.000000464 34 1 -0.000000265 0.000000327 -0.000000059 35 1 -0.000000662 0.000000454 0.000000399 36 1 -0.000000107 0.000000033 0.000000103 37 1 0.000000479 -0.000000282 -0.000000301 38 1 0.000000588 -0.000000549 -0.000000142 39 1 0.000000739 -0.000000833 -0.000000007 40 1 0.000000353 -0.000000689 0.000000430 41 1 0.000000205 -0.000000425 0.000000294 42 1 -0.000000233 0.000000348 -0.000000132 43 1 -0.000000071 0.000000325 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001057 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 1.50D-05 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 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00022 0.00245 0.00557 0.00681 0.01114 Eigenvalues --- 0.01306 0.01423 0.01520 0.01565 0.01794 Eigenvalues --- 0.01819 0.01836 0.01897 0.02017 0.02057 Eigenvalues --- 0.02062 0.02123 0.02127 0.02129 0.02165 Eigenvalues --- 0.02168 0.02184 0.02195 0.02200 0.02242 Eigenvalues --- 0.02289 0.02383 0.02417 0.02452 0.02470 Eigenvalues --- 0.02542 0.04011 0.04613 0.05398 0.05549 Eigenvalues --- 0.05694 0.06449 0.06550 0.07303 0.07386 Eigenvalues --- 0.08070 0.08403 0.09229 0.12352 0.12747 Eigenvalues --- 0.15373 0.15644 0.15850 0.15918 0.15973 Eigenvalues --- 0.16001 0.16002 0.16007 0.16033 0.16136 Eigenvalues --- 0.16144 0.16482 0.18955 0.21171 0.22043 Eigenvalues --- 0.22977 0.23239 0.23449 0.23632 0.23778 Eigenvalues --- 0.24006 0.24631 0.24728 0.24868 0.24984 Eigenvalues --- 0.25063 0.25352 0.25866 0.26074 0.26397 Eigenvalues --- 0.27002 0.29975 0.32997 0.33937 0.34404 Eigenvalues --- 0.34549 0.34913 0.35045 0.35259 0.35294 Eigenvalues --- 0.35312 0.35388 0.35432 0.35566 0.35730 Eigenvalues --- 0.35916 0.36073 0.36524 0.37458 0.40039 Eigenvalues --- 0.40986 0.41446 0.41752 0.41828 0.42352 Eigenvalues --- 0.43371 0.43857 0.44759 0.45209 0.45474 Eigenvalues --- 0.46002 0.46560 0.46624 0.46882 0.48643 Eigenvalues --- 0.49016 0.51425 0.52235 0.52426 0.53288 Eigenvalues --- 0.53721 0.54359 0.55066 0.56740 0.57060 Eigenvalues --- 0.60144 0.67508 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.16673969D-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: 0.65541 0.34459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 -0.00000 -0.00000 -0.00000 -0.00000 3.35978 R2 3.18796 -0.00000 0.00000 -0.00000 -0.00000 3.18796 R3 2.54926 0.00000 0.00000 0.00000 0.00000 2.54926 R4 2.59448 -0.00000 -0.00000 0.00000 0.00000 2.59448 R5 1.82733 -0.00000 0.00000 -0.00000 -0.00000 1.82733 R6 2.66679 -0.00000 -0.00000 -0.00000 -0.00000 2.66679 R7 2.56899 -0.00000 -0.00000 0.00000 -0.00000 2.56899 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55397 0.00000 0.00000 0.00000 0.00000 2.55397 R10 2.49484 0.00000 0.00000 -0.00000 0.00000 2.49484 R11 2.54455 0.00000 -0.00000 0.00000 0.00000 2.54455 R12 2.71869 -0.00000 -0.00000 -0.00000 -0.00000 2.71869 R13 2.53558 0.00000 0.00000 0.00000 0.00000 2.53558 R14 2.53002 -0.00000 -0.00000 -0.00000 -0.00000 2.53002 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04365 -0.00000 -0.00000 -0.00000 -0.00000 2.04365 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92755 -0.00000 -0.00000 0.00000 0.00000 2.92755 R19 2.05544 0.00000 -0.00000 0.00000 0.00000 2.05544 R20 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R21 2.95236 0.00000 -0.00000 -0.00000 -0.00000 2.95236 R22 2.78830 -0.00000 0.00000 -0.00000 0.00000 2.78830 R23 2.64025 0.00000 0.00000 -0.00000 -0.00000 2.64025 R24 2.63682 0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R26 2.04762 0.00000 -0.00000 -0.00000 -0.00000 2.04762 R27 2.64290 0.00000 0.00000 0.00000 0.00000 2.64290 R28 2.61273 0.00000 0.00000 0.00000 0.00000 2.61273 R29 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R30 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R31 2.61250 -0.00000 -0.00000 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1.78711 A4 1.78456 0.00000 -0.00000 -0.00000 -0.00000 1.78456 A5 1.91678 -0.00000 0.00000 -0.00000 -0.00000 1.91678 A6 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A7 2.24877 0.00000 -0.00000 0.00000 0.00000 2.24877 A8 1.95592 -0.00000 0.00000 -0.00000 0.00000 1.95592 A9 2.01123 -0.00000 -0.00000 0.00000 0.00000 2.01123 A10 2.15084 0.00000 0.00000 -0.00000 0.00000 2.15084 A11 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A12 1.92499 0.00000 -0.00000 0.00000 0.00000 1.92499 A13 2.21950 0.00000 -0.00000 0.00000 0.00000 2.21950 A14 2.13870 -0.00000 0.00000 -0.00000 -0.00000 2.13870 A15 1.93040 -0.00000 -0.00000 0.00000 0.00000 1.93040 A16 1.88064 0.00000 0.00000 -0.00000 0.00000 1.88064 A17 1.91729 -0.00000 -0.00000 0.00000 0.00000 1.91729 A18 1.92872 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A19 1.88949 0.00000 -0.00000 0.00000 0.00000 1.88949 A20 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A21 1.82837 0.00000 -0.00000 0.00000 -0.00000 1.82837 A22 1.95424 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00900 D95 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D97 3.13640 0.00000 0.00000 -0.00000 0.00000 3.13640 D98 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D99 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D100 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D101 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D102 -0.00172 0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D103 0.00109 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D104 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D105 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13901 D106 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 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 0.000007 0.000004 NO Predicted change in Energy=-9.200267D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183042 5.332302 7.762280 2 9 0 -0.081032 7.400475 1.262630 3 9 0 2.967864 10.137862 4.855690 4 8 0 2.681926 5.906276 5.076472 5 1 0 1.732846 5.731040 5.016497 6 7 0 4.848330 6.197377 1.561223 7 7 0 4.819107 8.211756 2.592159 8 7 0 4.677728 7.213318 3.491991 9 7 0 1.863659 7.713511 8.779074 10 7 0 -0.056348 9.157316 15.988249 11 6 0 4.920947 7.550644 1.453947 12 6 0 4.686162 6.024387 2.859944 13 6 0 4.392640 7.499171 4.872851 14 6 0 2.885585 7.299505 5.171031 15 6 0 2.044299 8.086162 4.115451 16 6 0 1.299609 7.381334 3.166390 17 6 0 0.630827 8.090616 2.177393 18 6 0 0.633967 9.488806 2.145212 19 6 0 1.406381 10.171421 3.066614 20 6 0 2.111469 9.475975 4.011031 21 6 0 2.524081 7.829412 6.499801 22 6 0 2.179359 7.104960 7.625667 23 6 0 1.766368 5.490337 9.389350 24 6 0 1.640738 6.836564 9.765856 25 6 0 1.280158 7.311834 11.108714 26 6 0 1.202645 6.435985 12.200728 27 6 0 0.858107 6.906523 13.458868 28 6 0 0.587398 8.270176 13.638621 29 6 0 0.665385 9.156019 12.554037 30 6 0 1.010252 8.674957 11.301043 31 6 0 0.232445 8.759494 14.934390 32 1 0 5.060590 8.063915 0.512356 33 1 0 4.572341 5.087357 3.383956 34 1 0 1.274758 6.298395 3.139630 35 1 0 -0.009566 9.991583 1.422872 36 1 0 2.527824 8.906972 6.623814 37 1 0 1.615962 4.612605 10.004279 38 1 0 1.420849 5.379867 12.081536 39 1 0 0.800815 6.227112 14.302717 40 1 0 0.454718 10.210362 12.699954 41 1 0 1.073248 9.349723 10.454198 42 1 0 4.686159 8.528569 5.065888 43 1 0 4.961357 6.824027 5.516596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186711 0.000000 3 F 5.670768 5.449691 0.000000 4 O 2.791396 4.940845 4.246979 0.000000 5 H 2.810870 4.490956 4.579433 0.966983 0.000000 6 N 6.804794 5.082835 5.469652 4.139447 4.675749 7 N 6.478445 5.141710 3.501509 4.006819 4.642884 8 N 5.291223 5.258409 3.651886 2.863942 3.632299 9 N 2.608838 7.770248 4.742329 4.200586 4.254914 10 N 9.344099 14.830069 11.577616 11.710435 11.632709 11 C 7.225803 5.007888 4.698946 4.565068 5.115341 12 C 5.547746 5.212597 4.884284 2.990637 3.668631 13 C 4.233963 5.749537 2.998829 2.346341 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571910 3.622952 2.368628 2.466178 2.540765 16 C 5.108933 2.351773 3.638030 2.781189 2.516756 17 C 6.419394 1.349010 4.101979 4.169293 3.852603 18 C 7.157346 2.377246 3.635250 5.061713 4.855164 19 C 6.787455 3.625589 2.374900 4.884466 4.860618 20 C 5.589903 4.082703 1.372938 3.768731 3.896005 21 C 2.818815 5.865028 2.868621 2.397755 2.688755 22 C 1.777918 6.759063 4.182464 2.861436 2.982415 23 C 1.686995 8.550152 6.602814 4.428563 4.379601 24 C 2.563438 8.694097 6.063790 4.892834 4.877199 25 C 3.991537 9.940123 7.066476 6.350471 6.310225 26 C 4.677513 11.055318 8.412460 7.295471 7.238179 27 C 6.056793 12.242311 9.429066 8.636630 8.568579 28 C 6.760811 12.424505 9.289496 9.126087 9.060920 29 C 6.315460 11.451416 8.095058 8.398884 8.347722 30 C 5.007157 10.177668 6.893106 7.014654 6.977414 31 C 8.184720 13.742715 10.533879 10.550799 10.477945 32 H 8.264586 5.238257 5.248362 5.580735 6.066586 33 H 4.993843 5.612880 5.499814 2.666254 3.338001 34 H 4.809075 2.564347 4.533539 2.425950 2.013546 35 H 8.167283 2.597041 4.546507 6.105952 5.839723 36 H 3.767392 6.149630 2.198861 3.379673 3.647191 37 H 2.422005 9.331047 7.672293 5.205108 5.112977 38 H 4.386249 11.107981 8.788892 7.137111 7.080639 39 H 6.744521 13.122435 10.451621 9.421524 9.346050 40 H 7.152845 11.789608 8.237331 9.033442 8.985179 41 H 4.961627 9.466618 5.962719 6.585219 6.564947 42 H 4.873627 6.201892 2.363587 3.300528 4.068251 43 H 3.871352 6.622251 3.923304 2.496354 3.444997 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956400 6.874653 6.010194 0.000000 10 N 15.522764 14.287036 13.503595 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939208 15.446709 12 C 1.320190 2.207706 1.346518 6.771689 14.305910 13 C 3.587367 2.427181 1.438667 4.658354 12.086977 14 C 4.254148 3.349820 2.457312 3.772758 11.363038 15 C 4.237237 3.167926 2.843502 4.681975 12.104687 16 C 4.070840 3.661450 3.397931 5.650728 13.015100 17 C 4.663834 4.210510 4.344562 6.726387 13.869023 18 C 5.379164 4.398411 4.831527 6.976528 13.864202 19 C 5.468660 3.963849 4.430917 6.235593 13.043643 20 C 4.923532 3.307983 3.460448 5.089394 12.175990 21 C 5.696948 4.547856 3.750291 2.375853 9.922329 22 C 6.687645 5.790465 4.831239 1.341770 8.896254 23 C 8.442629 7.932664 6.798789 2.307467 7.766241 24 C 8.832508 7.965872 6.980446 1.338830 6.854500 25 C 10.253216 9.266376 8.340723 2.434961 5.385343 26 C 11.249313 10.419058 9.408643 3.711702 4.830737 27 C 12.568959 11.639524 10.678121 4.854156 3.507146 28 C 12.973649 11.829417 10.990989 5.055087 2.592717 29 C 12.128172 10.834393 10.099191 4.215096 3.509233 30 C 10.757943 9.516649 8.750318 2.830726 4.831171 31 C 14.377497 13.178322 12.372538 6.453127 1.162878 32 H 2.151543 2.098987 3.122230 8.870275 16.336519 33 H 2.151900 3.232601 2.131312 6.583384 14.030593 34 H 3.907940 4.064860 3.541390 5.844030 13.229977 35 H 6.165573 5.277415 5.828441 7.925421 14.589325 36 H 6.193261 4.689089 4.159191 2.551590 9.717678 37 H 9.178503 8.840450 7.651668 3.343366 7.697981 38 H 11.094726 10.469768 9.367449 4.067952 5.631487 39 H 13.368954 12.538846 11.527136 5.818045 3.487383 40 H 12.628507 11.189720 10.564216 4.857229 3.490413 41 H 10.162359 8.782830 8.125813 2.471433 5.651436 42 H 4.212295 2.497475 2.051124 4.734826 11.924122 43 H 4.006301 3.240118 2.081111 4.585921 11.843864 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245290 3.195173 1.549191 0.000000 15 C 3.955437 3.578638 2.536320 1.562319 0.000000 16 C 4.009391 3.661142 3.534507 2.557461 1.397163 17 C 4.384070 4.602273 4.665462 3.830360 2.398748 18 C 4.755261 5.378971 5.052354 4.361010 2.799694 19 C 4.671332 5.291273 4.395584 3.855453 2.419773 20 C 4.258960 4.457298 3.139145 2.584933 1.395347 21 C 5.593149 4.602311 2.499507 1.475505 2.445657 22 C 6.767945 5.492160 3.554154 2.561609 3.647276 23 C 8.784467 7.172416 5.597453 4.724399 5.884690 24 C 8.964235 7.591169 5.652743 4.782924 5.800985 25 C 10.321187 9.016684 6.971988 6.150904 7.077374 26 C 11.426353 9.977703 8.062520 7.279739 8.294768 27 C 12.690141 11.303511 9.303969 8.541272 9.491999 28 C 12.952361 11.748332 9.587128 8.827453 9.635725 29 C 11.995793 10.952132 8.697022 7.929988 8.617177 30 C 10.654714 9.580709 7.358306 6.556354 7.283452 31 C 14.323607 13.157076 10.960392 10.222225 10.990252 32 H 1.081453 3.132258 4.447360 5.197906 4.699020 33 H 3.148690 1.079616 2.840061 3.306416 3.989851 34 H 4.207654 3.433800 3.763922 2.779132 2.177276 35 H 5.501737 6.312977 6.123225 5.447741 3.885739 36 H 5.856125 5.209073 2.919814 2.196024 2.683172 37 H 9.626172 7.903214 6.509513 5.673769 6.850356 38 H 11.397746 9.803848 8.080107 7.320214 8.436305 39 H 13.557954 12.086111 10.170630 9.427830 10.429896 40 H 12.389268 11.500143 9.171768 8.430117 8.985137 41 H 9.952186 9.043434 6.752358 5.949774 6.535996 42 H 3.749344 3.337232 1.087694 2.182595 2.842266 43 H 4.127315 2.788003 1.092550 2.157388 3.473531 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392060 1.382595 0.000000 20 C 2.400011 2.733815 2.380011 1.368472 0.000000 21 C 3.579348 4.726081 5.028774 4.303607 3.012540 22 C 4.553625 5.749188 6.173034 5.548481 4.323415 23 C 6.520657 7.750047 8.351504 7.875222 6.703038 24 C 6.630693 7.757405 8.131555 7.487057 6.348707 25 C 7.942652 8.988694 9.246682 8.536306 7.466705 26 C 9.084182 10.175069 10.524092 9.870513 8.782861 27 C 10.312879 11.345722 11.606776 10.906837 9.870898 28 C 10.533988 11.462716 11.557927 10.772780 9.821773 29 C 9.574950 10.431252 10.414191 9.570334 8.670437 30 C 8.241952 9.150213 9.199629 8.378672 7.416103 31 C 11.896385 12.780730 12.816247 12.008986 11.106928 32 H 4.653471 4.732426 4.928642 4.931436 4.788731 33 H 4.002555 5.100087 6.034736 5.997643 5.070413 34 H 1.083555 2.133682 3.402676 3.875950 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385736 36 H 3.973647 4.902621 4.897254 3.938291 2.706243 37 H 7.383947 8.621322 9.300892 8.892444 7.734140 38 H 9.137856 10.298754 10.781146 10.209212 9.076790 39 H 11.207088 12.268864 12.588543 11.923686 10.871602 40 H 9.980285 10.735391 10.580895 9.680310 8.875896 41 H 7.552347 8.383710 8.321752 7.440602 6.527500 42 H 4.048822 4.998091 5.086517 4.177679 2.939274 43 H 4.386623 5.613200 6.098654 5.463086 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426550 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603189 2.551561 1.469410 0.000000 26 C 6.015680 4.725747 3.019252 2.506191 1.402004 27 C 7.214971 5.984255 4.403577 3.775678 2.421906 28 C 7.409977 6.328323 5.212847 4.261816 2.792627 29 C 6.470581 5.548674 4.966350 3.755681 2.422380 30 C 5.104758 4.164143 3.790525 2.476691 1.402834 31 C 8.789707 7.742440 6.617232 5.691634 4.222466 32 H 6.506793 7.734357 9.812045 9.941279 11.275641 33 H 4.628469 5.271547 6.640831 7.237587 8.686694 34 H 3.898149 4.646868 6.320889 6.658110 8.033267 35 H 6.072031 7.183220 9.320940 9.070999 10.132125 36 H 1.084680 2.091025 4.461099 3.865997 4.920920 37 H 4.842922 3.490995 1.082207 2.236840 2.935707 38 H 6.194608 4.837980 2.716515 2.744576 2.167643 39 H 8.150001 6.874154 5.061255 4.654032 3.407059 40 H 6.956514 6.194052 5.912626 4.625806 3.408058 41 H 4.478116 3.776643 4.063149 2.666801 2.150394 42 H 2.686914 3.855280 6.037248 5.850399 7.042516 43 H 2.813859 3.502373 5.194700 5.392854 6.712746 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420628 2.794050 2.409756 1.385766 0.000000 31 C 3.716569 2.449922 1.429840 2.451683 3.716630 32 H 12.415794 13.660622 13.869059 12.865170 11.540120 33 H 9.534628 10.890764 11.452871 10.766090 9.393595 34 H 9.062430 10.345534 10.704634 9.857403 8.504509 35 H 11.413760 12.455346 12.350875 11.182869 10.017574 36 H 6.242103 7.314896 7.306043 6.220791 4.922736 37 H 2.884430 4.215517 5.257775 5.295986 4.307108 38 H 1.084991 2.131759 3.387187 3.879859 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878602 3.397355 2.147835 1.084631 42 H 8.210952 9.366276 9.505701 8.522482 7.239536 43 H 7.678289 8.939974 9.337566 8.568496 7.245481 31 32 33 34 35 31 C 0.000000 32 H 15.224647 0.000000 33 H 12.873687 4.164658 0.000000 34 H 12.093791 4.934790 3.521416 0.000000 35 H 13.569735 5.500129 6.992222 4.270407 0.000000 36 H 8.623003 6.669001 5.409824 4.529281 5.887659 37 H 6.589142 10.671158 7.265965 7.076844 10.257499 38 H 4.579624 12.421665 9.255559 8.990146 11.701330 39 H 2.671144 14.549694 11.607877 11.173371 13.443153 40 H 2.673411 13.204500 11.401220 10.362226 11.288755 41 H 4.596459 10.788532 8.966591 7.928059 9.118625 42 H 10.829415 4.592467 3.831943 4.507971 6.120605 43 H 10.714638 5.156510 2.777681 4.417836 7.176494 36 37 38 39 40 36 H 0.000000 37 H 5.540814 0.000000 38 H 6.591858 2.223006 0.000000 39 H 8.314431 4.663439 2.456809 0.000000 40 H 6.551035 6.320603 4.964829 4.307541 0.000000 41 H 4.121124 4.789285 4.304511 4.963469 2.483283 42 H 2.688631 7.010606 8.354394 10.281616 8.888896 43 H 3.389200 6.018418 7.597317 9.739730 9.131138 41 42 43 41 H 0.000000 42 H 6.539213 0.000000 43 H 6.773215 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397075 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3935646710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3487783934 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2816 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2899 1250. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 4 cycles NFock= 4 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 0.000000234 -0.000000093 -0.000000307 2 9 -0.000000463 0.000000470 0.000000226 3 9 -0.000000346 0.000000238 0.000000155 4 8 -0.000000041 0.000000213 -0.000000208 5 1 -0.000000081 0.000000165 -0.000000151 6 7 -0.000000388 0.000000692 -0.000000390 7 7 -0.000000410 0.000000582 -0.000000190 8 7 -0.000000275 0.000000499 -0.000000266 9 7 0.000000194 -0.000000173 -0.000000100 10 7 0.000000712 -0.000001062 0.000000350 11 6 -0.000000497 0.000000783 -0.000000236 12 6 -0.000000266 0.000000565 -0.000000372 13 6 -0.000000197 0.000000339 -0.000000217 14 6 -0.000000105 0.000000263 -0.000000055 15 6 -0.000000316 0.000000270 0.000000015 16 6 -0.000000322 0.000000350 0.000000053 17 6 -0.000000450 0.000000436 0.000000170 18 6 -0.000000484 0.000000437 0.000000402 19 6 -0.000000562 0.000000123 0.000000263 20 6 -0.000000386 0.000000396 0.000000202 21 6 -0.000000045 0.000000029 -0.000000063 22 6 0.000000078 -0.000000022 0.000000030 23 6 0.000000346 -0.000000316 -0.000000152 24 6 0.000000300 -0.000000327 0.000000012 25 6 0.000000387 -0.000000458 0.000000061 26 6 0.000000536 -0.000000616 0.000000025 27 6 0.000000609 -0.000000671 0.000000070 28 6 0.000000553 -0.000000778 0.000000218 29 6 0.000000398 -0.000000705 0.000000355 30 6 0.000000313 -0.000000477 0.000000224 31 6 0.000000661 -0.000000961 0.000000229 32 1 -0.000000600 0.000000826 -0.000000220 33 1 -0.000000162 0.000000503 -0.000000464 34 1 -0.000000263 0.000000322 -0.000000054 35 1 -0.000000631 0.000000409 0.000000466 36 1 -0.000000106 0.000000057 0.000000104 37 1 0.000000443 -0.000000404 -0.000000212 38 1 0.000000609 -0.000000598 -0.000000169 39 1 0.000000749 -0.000000836 -0.000000027 40 1 0.000000352 -0.000000705 0.000000409 41 1 0.000000206 -0.000000426 0.000000262 42 1 -0.000000223 0.000000348 -0.000000128 43 1 -0.000000059 0.000000317 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001062 RMS 0.000000401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000026 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 Trust test= 0.00D+00 RLast= 1.37D-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 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00232 0.00560 0.00668 0.01117 Eigenvalues --- 0.01310 0.01418 0.01514 0.01568 0.01794 Eigenvalues --- 0.01823 0.01839 0.01902 0.02016 0.02056 Eigenvalues --- 0.02062 0.02119 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02184 0.02195 0.02200 0.02229 Eigenvalues --- 0.02292 0.02382 0.02418 0.02453 0.02469 Eigenvalues --- 0.02543 0.04019 0.04612 0.05397 0.05544 Eigenvalues --- 0.05702 0.06409 0.06552 0.07286 0.07367 Eigenvalues --- 0.08048 0.08403 0.09222 0.12342 0.12750 Eigenvalues --- 0.15295 0.15642 0.15853 0.15907 0.15974 Eigenvalues --- 0.16001 0.16002 0.16007 0.16030 0.16128 Eigenvalues --- 0.16141 0.16457 0.18893 0.21170 0.22042 Eigenvalues --- 0.22970 0.23216 0.23427 0.23631 0.23783 Eigenvalues --- 0.24010 0.24621 0.24732 0.24846 0.24989 Eigenvalues --- 0.25065 0.25350 0.25863 0.26059 0.26402 Eigenvalues --- 0.26980 0.29954 0.32907 0.33908 0.34404 Eigenvalues --- 0.34498 0.34913 0.35034 0.35259 0.35296 Eigenvalues --- 0.35313 0.35387 0.35433 0.35568 0.35744 Eigenvalues --- 0.35899 0.36069 0.36491 0.37470 0.40015 Eigenvalues --- 0.40929 0.41401 0.41747 0.41895 0.42353 Eigenvalues --- 0.43329 0.43888 0.44783 0.45168 0.45456 Eigenvalues --- 0.46008 0.46555 0.46623 0.46878 0.48536 Eigenvalues --- 0.48977 0.51422 0.52241 0.52404 0.53298 Eigenvalues --- 0.53687 0.54312 0.55110 0.56723 0.56950 Eigenvalues --- 0.60143 0.67413 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.18369324D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46567073D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 0.00000 0.00000 0.00000 0.00000 3.35978 R2 3.18796 0.00000 0.00000 0.00000 0.00000 3.18796 R3 2.54926 -0.00000 0.00000 -0.00000 -0.00000 2.54926 R4 2.59448 -0.00000 0.00000 -0.00000 -0.00000 2.59448 R5 1.82733 0.00000 0.00000 0.00000 0.00000 1.82733 R6 2.66679 0.00000 0.00000 0.00000 0.00000 2.66679 R7 2.56899 0.00000 0.00000 -0.00000 -0.00000 2.56899 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55397 0.00000 0.00000 0.00000 0.00000 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 -0.00000 0.00000 -0.00000 -0.00000 2.54455 R12 2.71869 0.00000 0.00000 0.00000 0.00000 2.71869 R13 2.53558 -0.00000 0.00000 -0.00000 -0.00000 2.53558 R14 2.53002 0.00000 0.00000 0.00000 0.00000 2.53002 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92755 0.00000 0.00000 -0.00000 -0.00000 2.92755 R19 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R20 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R21 2.95236 0.00000 0.00000 0.00000 0.00000 2.95236 R22 2.78830 -0.00000 0.00000 -0.00000 -0.00000 2.78830 R23 2.64025 -0.00000 0.00000 0.00000 0.00000 2.64025 R24 2.63682 -0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R26 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.64290 -0.00000 0.00000 -0.00000 -0.00000 2.64290 R28 2.61273 -0.00000 0.00000 -0.00000 -0.00000 2.61273 R29 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 R30 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R31 2.61250 0.00000 0.00000 0.00000 0.00000 2.61250 R32 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R33 2.65227 0.00000 0.00000 -0.00000 -0.00000 2.65227 R34 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R35 2.77678 0.00000 0.00000 -0.00000 -0.00000 2.77678 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65097 0.00000 0.00000 -0.00000 -0.00000 2.65097 R38 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R39 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R40 2.64909 -0.00000 0.00000 -0.00000 -0.00000 2.64909 R41 2.05012 -0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R43 2.70201 -0.00000 0.00000 -0.00000 -0.00000 2.70201 R44 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R45 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R46 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 A1 1.55099 0.00000 0.00000 0.00000 0.00000 1.55099 A2 1.90150 -0.00000 0.00000 0.00000 0.00000 1.90150 A3 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A4 1.78456 0.00000 0.00000 0.00000 0.00000 1.78456 A5 1.91678 0.00000 0.00000 -0.00000 -0.00000 1.91678 A6 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A7 2.24877 0.00000 0.00000 0.00000 0.00000 2.24877 A8 1.95592 0.00000 0.00000 -0.00000 -0.00000 1.95592 A9 2.01123 -0.00000 0.00000 -0.00000 -0.00000 2.01123 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A12 1.92499 -0.00000 0.00000 0.00000 0.00000 1.92499 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13870 0.00000 0.00000 -0.00000 -0.00000 2.13870 A15 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A16 1.88064 0.00000 0.00000 -0.00000 -0.00000 1.88064 A17 1.91729 0.00000 0.00000 -0.00000 -0.00000 1.91729 A18 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A19 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A20 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A21 1.82837 -0.00000 0.00000 0.00000 0.00000 1.82837 A22 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A23 1.96010 -0.00000 0.00000 0.00000 0.00000 1.96010 A24 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A25 1.94484 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.87098 -0.00000 0.00000 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2.09354 A64 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A65 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A66 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A67 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A68 2.09317 0.00000 0.00000 -0.00000 -0.00000 2.09317 A69 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A70 2.10501 -0.00000 0.00000 -0.00000 -0.00000 2.10501 A71 2.07863 -0.00000 0.00000 0.00000 0.00000 2.07863 A72 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A73 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 A74 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 -0.00750 -0.00000 0.00000 0.00000 0.00000 -0.00750 D2 3.07723 0.00000 0.00000 0.00000 0.00000 3.07723 D3 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00063 D4 3.12786 -0.00000 0.00000 -0.00001 -0.00001 3.12785 D5 -2.87999 0.00000 0.00000 0.00000 0.00000 -2.87999 D6 -0.81647 0.00000 0.00000 0.00000 0.00000 -0.81647 D7 1.28967 -0.00000 0.00000 -0.00000 -0.00000 1.28967 D8 0.00361 0.00000 0.00000 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0.00000 -3.10514 D64 0.08474 0.00000 0.00000 0.00000 0.00000 0.08475 D65 0.08493 0.00000 0.00000 0.00000 0.00000 0.08493 D66 -3.00837 0.00000 0.00000 0.00000 0.00000 -3.00837 D67 -0.03712 -0.00000 0.00000 -0.00000 -0.00000 -0.03712 D68 3.05385 -0.00000 0.00000 -0.00000 -0.00000 3.05384 D69 3.04520 -0.00000 0.00000 -0.00000 -0.00000 3.04520 D70 -0.04219 0.00000 0.00000 -0.00000 -0.00000 -0.04220 D71 0.06713 0.00000 0.00000 0.00000 0.00000 0.06714 D72 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13591 D73 -3.07072 0.00000 0.00000 0.00000 0.00000 -3.07071 D74 0.00943 0.00000 0.00000 0.00000 0.00000 0.00943 D75 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D76 3.13433 -0.00000 0.00000 -0.00001 -0.00001 3.13432 D77 -3.11947 0.00000 0.00000 0.00001 0.00001 -3.11947 D78 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D79 -3.00141 0.00000 0.00000 0.00007 0.00007 -3.00134 D80 0.13779 0.00000 0.00000 0.00007 0.00007 0.13786 D81 0.15460 0.00000 0.00000 0.00008 0.00008 0.15467 D82 -2.98939 0.00000 0.00000 0.00008 0.00008 -2.98931 D83 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D84 0.01340 0.00000 0.00000 0.00001 0.00001 0.01341 D85 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D86 -3.12580 -0.00000 0.00000 0.00001 0.00001 -3.12579 D87 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D88 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D89 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D90 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D91 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D92 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13937 D93 3.12866 0.00000 0.00000 -0.00001 -0.00001 3.12866 D94 -0.00900 0.00000 0.00000 -0.00000 -0.00000 -0.00901 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D96 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D97 3.13640 -0.00000 0.00000 -0.00000 -0.00000 3.13640 D98 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D99 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D100 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D101 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D102 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D103 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D104 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D105 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D106 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.763728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183031 5.332299 7.762279 2 9 0 -0.081051 7.400513 1.262653 3 9 0 2.967909 10.137854 4.855693 4 8 0 2.681921 5.906272 5.076470 5 1 0 1.732839 5.731046 5.016498 6 7 0 4.848310 6.197366 1.561208 7 7 0 4.819116 8.211739 2.592154 8 7 0 4.677729 7.213299 3.491982 9 7 0 1.863674 7.713511 8.779075 10 7 0 -0.056377 9.157316 15.988239 11 6 0 4.920941 7.550632 1.453938 12 6 0 4.686146 6.024371 2.859929 13 6 0 4.392651 7.499148 4.872845 14 6 0 2.885595 7.299498 5.171032 15 6 0 2.044312 8.086167 4.115458 16 6 0 1.299605 7.381351 3.166401 17 6 0 0.630824 8.090642 2.177412 18 6 0 0.633979 9.488833 2.145235 19 6 0 1.406409 10.171436 3.066632 20 6 0 2.111497 9.475979 4.011041 21 6 0 2.524101 7.829406 6.499803 22 6 0 2.179368 7.104957 7.625668 23 6 0 1.766356 5.490337 9.389349 24 6 0 1.640741 6.836565 9.765855 25 6 0 1.280159 7.311837 11.108711 26 6 0 1.202714 6.436000 12.200741 27 6 0 0.858170 6.906537 13.458879 28 6 0 0.587385 8.270177 13.638614 29 6 0 0.665304 9.156009 12.554016 30 6 0 1.010179 8.674947 11.301024 31 6 0 0.232423 8.759495 14.934381 32 1 0 5.060586 8.063906 0.512349 33 1 0 4.572316 5.087339 3.383938 34 1 0 1.274740 6.298412 3.139639 35 1 0 -0.009556 9.991619 1.422904 36 1 0 2.527857 8.906966 6.623818 37 1 0 1.615933 4.612607 10.004277 38 1 0 1.420982 5.379893 12.081561 39 1 0 0.800932 6.227136 14.302740 40 1 0 0.454579 10.210341 12.699920 41 1 0 1.073123 9.349704 10.454168 42 1 0 4.686182 8.528543 5.065885 43 1 0 4.961364 6.823996 5.516584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186703 0.000000 3 F 5.670770 5.449690 0.000000 4 O 2.791398 4.940846 4.246978 0.000000 5 H 2.810869 4.490953 4.579434 0.966983 0.000000 6 N 6.804801 5.082843 5.469643 4.139449 4.675750 7 N 6.478450 5.141721 3.501500 4.006821 4.642886 8 N 5.291230 5.258416 3.651879 2.863944 3.632299 9 N 2.608838 7.770233 4.742331 4.200587 4.254912 10 N 9.344096 14.830032 11.577622 11.710435 11.632701 11 C 7.225809 5.007899 4.698936 4.565071 5.115342 12 C 5.547754 5.212602 4.884277 2.990638 3.668630 13 C 4.233968 5.749541 2.998825 2.346341 3.197096 14 C 3.328367 4.907812 2.857006 1.411207 1.952631 15 C 4.571907 3.622952 2.368628 2.466178 2.540764 16 C 5.108928 2.351772 3.638029 2.781190 2.516754 17 C 6.419388 1.349010 4.101979 4.169294 3.852601 18 C 7.157340 2.377246 3.635249 5.061714 4.855162 19 C 6.787450 3.625589 2.374899 4.884466 4.860617 20 C 5.589901 4.082703 1.372937 3.768731 3.896004 21 C 2.818815 5.865023 2.868622 2.397755 2.688755 22 C 1.777918 6.759053 4.182466 2.861437 2.982414 23 C 1.686995 8.550138 6.602816 4.428565 4.379600 24 C 2.563438 8.694081 6.063792 4.892835 4.877197 25 C 3.991536 9.940101 7.066478 6.350472 6.310221 26 C 4.677513 11.055320 8.412453 7.295471 7.238186 27 C 6.056792 12.242306 9.429062 8.636630 8.568583 28 C 6.760809 12.424473 9.289500 9.126086 9.060913 29 C 6.315457 11.451362 8.095071 8.398883 8.347705 30 C 5.007155 10.177615 6.893119 7.014653 6.977397 31 C 8.184717 13.742679 10.533884 10.550798 10.477937 32 H 8.264591 5.238270 5.248352 5.580738 6.066588 33 H 4.993852 5.612882 5.499808 2.666254 3.338000 34 H 4.809071 2.564346 4.533539 2.425952 2.013543 35 H 8.167274 2.597041 4.546507 6.105952 5.839720 36 H 3.767392 6.149625 2.198863 3.379673 3.647191 37 H 2.422006 9.331031 7.672295 5.205111 5.112975 38 H 4.386249 11.108004 8.788875 7.137110 7.080655 39 H 6.744521 13.122445 10.451612 9.421525 9.346061 40 H 7.152842 11.789534 8.237353 9.033442 8.985156 41 H 4.961624 9.466541 5.962743 6.585218 6.564919 42 H 4.873631 6.201897 2.363584 3.300528 4.068251 43 H 3.871361 6.622254 3.923302 2.496353 3.444996 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956403 6.874654 6.010198 0.000000 10 N 15.522773 14.287045 13.503607 7.598896 0.000000 11 C 1.359452 1.320215 2.080040 7.939210 15.446716 12 C 1.320190 2.207706 1.346518 6.771693 14.305921 13 C 3.587367 2.427182 1.438667 4.658359 12.086991 14 C 4.254147 3.349821 2.457312 3.772759 11.363040 15 C 4.237236 3.167927 2.843502 4.681968 12.104676 16 C 4.070844 3.661456 3.397935 5.650718 13.015078 17 C 4.663838 4.210518 4.344567 6.726374 13.868994 18 C 5.379166 4.398417 4.831531 6.976514 13.864172 19 C 5.468658 3.963851 4.430917 6.235582 13.043623 20 C 4.923528 3.307982 3.460446 5.089387 12.175981 21 C 5.696948 4.547856 3.750292 2.375853 9.922330 22 C 6.687649 5.790467 4.831243 1.341770 8.896254 23 C 8.442637 7.932669 6.798796 2.307468 7.766237 24 C 8.832514 7.965875 6.980452 1.338830 6.854499 25 C 10.253222 9.266380 8.340729 2.434962 5.385342 26 C 11.249310 10.419048 9.408635 3.711698 4.830737 27 C 12.568958 11.639517 10.678116 4.854154 3.507145 28 C 12.973656 11.829423 10.990999 5.055088 2.592717 29 C 12.128187 10.834413 10.099215 4.215100 3.509233 30 C 10.757958 9.516669 8.750342 2.830731 4.831170 31 C 14.377506 13.178330 12.372549 6.453127 1.162878 32 H 2.151543 2.098988 3.122230 8.870275 16.336524 33 H 2.151900 3.232600 2.131312 6.583390 14.030607 34 H 3.907947 4.064869 3.541397 5.844021 13.229956 35 H 6.165578 5.277423 5.828446 7.925403 14.589285 36 H 6.193259 4.689086 4.159190 2.551589 9.717681 37 H 9.178514 8.840458 7.651678 3.343367 7.697975 38 H 11.094713 10.469742 9.367424 4.067943 5.631488 39 H 13.368948 12.538831 11.527123 5.818041 3.487383 40 H 12.628529 11.189752 10.564251 4.857236 3.490412 41 H 10.162382 8.782864 8.125850 2.471444 5.651436 42 H 4.212295 2.497475 2.051124 4.734830 11.924137 43 H 4.006301 3.240117 2.081111 4.585931 11.843887 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245290 3.195172 1.549191 0.000000 15 C 3.955437 3.578637 2.536320 1.562320 0.000000 16 C 4.009397 3.661144 3.534510 2.557461 1.397163 17 C 4.384077 4.602276 4.665465 3.830361 2.398748 18 C 4.755267 5.378972 5.052357 4.361010 2.799694 19 C 4.671332 5.291271 4.395585 3.855453 2.419773 20 C 4.258957 4.457294 3.139145 2.584933 1.395347 21 C 5.593149 4.602311 2.499508 1.475504 2.445654 22 C 6.767947 5.492164 3.554159 2.561609 3.647271 23 C 8.784473 7.172426 5.597460 4.724401 5.884685 24 C 8.964238 7.591176 5.652749 4.782924 5.800979 25 C 10.321190 9.016691 6.971996 6.150904 7.077366 26 C 11.426346 9.977700 8.062508 7.279734 8.294766 27 C 12.690137 11.303510 9.303963 8.541269 9.491995 28 C 12.952366 11.748342 9.587140 8.827454 9.635715 29 C 11.995808 10.952152 8.697051 7.929993 8.617162 30 C 10.654729 9.580729 7.358336 6.556360 7.283437 31 C 14.323614 13.157087 10.960405 10.222226 10.990242 32 H 1.081453 3.132258 4.447360 5.197906 4.699021 33 H 3.148690 1.079616 2.840061 3.306415 3.989849 34 H 4.207663 3.433806 3.763926 2.779133 2.177276 35 H 5.501744 6.312980 6.123229 5.447741 3.885739 36 H 5.856122 5.209072 2.919814 2.196024 2.683169 37 H 9.626181 7.903226 6.509522 5.673771 6.850352 38 H 11.397727 9.803832 8.080077 7.320204 8.436305 39 H 13.557943 12.086104 10.170614 9.427824 10.429895 40 H 12.389293 11.500171 9.171809 8.430125 8.985119 41 H 9.952211 9.043463 6.752406 5.949784 6.535975 42 H 3.749344 3.337232 1.087694 2.182595 2.842268 43 H 4.127315 2.788003 1.092550 2.157388 3.473532 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392059 1.382595 0.000000 20 C 2.400011 2.733815 2.380012 1.368472 0.000000 21 C 3.579345 4.726077 5.028769 4.303603 3.012537 22 C 4.553618 5.749179 6.173025 5.548474 4.323411 23 C 6.520649 7.750036 8.351493 7.875214 6.703034 24 C 6.630683 7.757390 8.131540 7.487046 6.348701 25 C 7.942638 8.988675 9.246662 8.536292 7.466697 26 C 9.084182 10.175068 10.524089 9.870507 8.782856 27 C 10.312875 11.345716 11.606767 10.906829 9.870892 28 C 10.533969 11.462691 11.557900 10.772761 9.821764 29 C 9.574918 10.431208 10.414148 9.570307 8.670426 30 C 8.241920 9.150170 9.199587 8.378644 7.416092 31 C 11.896365 12.780702 12.816218 12.008967 11.106919 32 H 4.653478 4.732435 4.928649 4.931436 4.788728 33 H 4.002555 5.100087 6.034735 5.997640 5.070409 34 H 1.083555 2.133682 3.402675 3.875949 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385735 36 H 3.973643 4.902616 4.897249 3.938286 2.706241 37 H 7.383938 8.621310 9.300879 8.892435 7.734136 38 H 9.137868 10.298770 10.781156 10.209213 9.076785 39 H 11.207092 12.268870 12.588545 11.923683 10.871598 40 H 9.980243 10.735333 10.580838 9.680275 8.875883 41 H 7.552301 8.383648 8.321692 7.440564 6.527484 42 H 4.048826 4.998096 5.086522 4.177682 2.939275 43 H 4.386626 5.613202 6.098656 5.463088 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603188 2.551560 1.469410 0.000000 26 C 6.015675 4.725743 3.019254 2.506190 1.402004 27 C 7.214967 5.984253 4.403577 3.775677 2.421906 28 C 7.409978 6.328323 5.212844 4.261815 2.792626 29 C 6.470587 5.548677 4.966345 3.755681 2.422379 30 C 5.104765 4.164146 3.790521 2.476691 1.402834 31 C 8.789708 7.742440 6.617229 5.691633 4.222465 32 H 6.506792 7.734359 9.812051 9.941281 11.275643 33 H 4.628470 5.271552 6.640842 7.237596 8.686704 34 H 3.898146 4.646862 6.320882 6.658100 8.033254 35 H 6.072025 7.183209 9.320925 9.070980 10.132101 36 H 1.084680 2.091025 4.461099 3.865996 4.920920 37 H 4.842923 3.490995 1.082208 2.236840 2.935705 38 H 6.194595 4.837972 2.716520 2.744573 2.167642 39 H 8.149994 6.874150 5.061257 4.654031 3.407059 40 H 6.956525 6.194057 5.912621 4.625806 3.408058 41 H 4.478130 3.776649 4.063142 2.666802 2.150394 42 H 2.686914 3.855283 6.037253 5.850403 7.042523 43 H 2.813862 3.502381 5.194712 5.392865 6.712760 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409755 1.385766 0.000000 31 C 3.716568 2.449922 1.429840 2.451683 3.716630 32 H 12.415787 13.660616 13.869063 12.865183 11.540133 33 H 9.534628 10.890767 11.452883 10.766111 9.393615 34 H 9.062432 10.345533 10.704616 9.857371 8.504476 35 H 11.413754 12.455335 12.350841 11.182814 10.017522 36 H 6.242095 7.314891 7.306045 6.220801 4.922747 37 H 2.884435 4.215518 5.257770 5.295976 4.307099 38 H 1.084991 2.131761 3.387188 3.879860 3.411067 39 H 2.150222 1.084879 2.158861 3.413902 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878603 3.397355 2.147835 1.084631 42 H 8.210935 9.366266 9.505713 8.522516 7.239572 43 H 7.678277 8.939970 9.337585 8.568539 7.245525 31 32 33 34 35 31 C 0.000000 32 H 15.224651 0.000000 33 H 12.873700 4.164658 0.000000 34 H 12.093771 4.934800 3.521418 0.000000 35 H 13.569698 5.500139 6.992222 4.270407 0.000000 36 H 8.623005 6.668997 5.409824 4.529278 5.887652 37 H 6.589136 10.671166 7.265980 7.076835 10.257482 38 H 4.579625 12.421646 9.255546 8.990163 11.701342 39 H 2.671144 14.549682 11.607873 11.173379 13.443154 40 H 2.673411 13.204521 11.401247 10.362183 11.288683 41 H 4.596459 10.788554 8.966619 7.928011 9.118551 42 H 10.829429 4.592467 3.831944 4.507975 6.120610 43 H 10.714660 5.156510 2.777682 4.417839 7.176497 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591841 2.223026 0.000000 39 H 8.314421 4.663445 2.456811 0.000000 40 H 6.551052 6.320591 4.964829 4.307541 0.000000 41 H 4.121146 4.789273 4.304511 4.963469 2.483284 42 H 2.688630 7.010613 8.354354 10.281592 8.888949 43 H 3.389202 6.018433 7.597279 9.739711 9.131197 41 42 43 41 H 0.000000 42 H 6.539273 0.000000 43 H 6.773282 1.784470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397069 0.0578300 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3936781491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3488918603 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.000055 0.000032 -0.000016 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3200 1004. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2666 2485. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 5 cycles NFock= 5 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 0.000000206 -0.000000104 -0.000000224 2 9 -0.000000502 0.000000421 0.000000169 3 9 -0.000000276 0.000000350 0.000000313 4 8 -0.000000084 0.000000227 -0.000000250 5 1 -0.000000011 0.000000159 -0.000000139 6 7 -0.000000420 0.000000664 -0.000000326 7 7 -0.000000451 0.000000624 -0.000000164 8 7 -0.000000287 0.000000547 -0.000000260 9 7 0.000000148 -0.000000207 0.000000067 10 7 0.000000712 -0.000001049 0.000000388 11 6 -0.000000449 0.000000732 -0.000000208 12 6 -0.000000263 0.000000540 -0.000000455 13 6 -0.000000143 0.000000359 -0.000000253 14 6 -0.000000122 0.000000177 -0.000000094 15 6 -0.000000286 0.000000322 0.000000040 16 6 -0.000000324 0.000000298 0.000000063 17 6 -0.000000441 0.000000383 0.000000209 18 6 -0.000000585 0.000000417 0.000000332 19 6 -0.000000481 0.000000371 0.000000336 20 6 -0.000000453 0.000000155 0.000000059 21 6 -0.000000052 0.000000121 0.000000011 22 6 0.000000083 -0.000000097 -0.000000054 23 6 0.000000362 -0.000000294 -0.000000151 24 6 0.000000308 -0.000000317 -0.000000095 25 6 0.000000386 -0.000000522 0.000000064 26 6 0.000000539 -0.000000603 0.000000000 27 6 0.000000616 -0.000000754 0.000000034 28 6 0.000000541 -0.000000742 0.000000279 29 6 0.000000419 -0.000000681 0.000000303 30 6 0.000000319 -0.000000459 0.000000235 31 6 0.000000670 -0.000000976 0.000000188 32 1 -0.000000600 0.000000832 -0.000000199 33 1 -0.000000152 0.000000515 -0.000000476 34 1 -0.000000240 0.000000341 -0.000000038 35 1 -0.000000612 0.000000410 0.000000430 36 1 -0.000000112 0.000000045 0.000000107 37 1 0.000000477 -0.000000318 -0.000000292 38 1 0.000000583 -0.000000559 -0.000000142 39 1 0.000000741 -0.000000838 -0.000000032 40 1 0.000000359 -0.000000697 0.000000409 41 1 0.000000215 -0.000000435 0.000000274 42 1 -0.000000242 0.000000326 -0.000000136 43 1 -0.000000097 0.000000316 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001049 RMS 0.000000401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000023 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= -1.00D-11 DEPred=-3.76D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00023 0.00242 0.00559 0.00680 0.01113 Eigenvalues --- 0.01306 0.01423 0.01519 0.01568 0.01795 Eigenvalues --- 0.01820 0.01837 0.01894 0.02017 0.02058 Eigenvalues --- 0.02062 0.02118 0.02123 0.02128 0.02165 Eigenvalues --- 0.02168 0.02184 0.02195 0.02200 0.02248 Eigenvalues --- 0.02290 0.02382 0.02418 0.02453 0.02468 Eigenvalues --- 0.02545 0.04005 0.04618 0.05405 0.05546 Eigenvalues --- 0.05704 0.06438 0.06550 0.07309 0.07373 Eigenvalues --- 0.08042 0.08403 0.09222 0.12318 0.12758 Eigenvalues --- 0.15328 0.15655 0.15852 0.15912 0.15972 Eigenvalues --- 0.16001 0.16002 0.16007 0.16031 0.16129 Eigenvalues --- 0.16142 0.16479 0.18975 0.21180 0.22041 Eigenvalues --- 0.22970 0.23206 0.23439 0.23633 0.23777 Eigenvalues --- 0.24010 0.24629 0.24733 0.24855 0.24992 Eigenvalues --- 0.25082 0.25358 0.25862 0.26069 0.26399 Eigenvalues --- 0.27016 0.29950 0.32838 0.33919 0.34408 Eigenvalues --- 0.34493 0.34911 0.35033 0.35260 0.35295 Eigenvalues --- 0.35312 0.35386 0.35434 0.35568 0.35738 Eigenvalues --- 0.35896 0.36068 0.36469 0.37453 0.40008 Eigenvalues --- 0.40883 0.41418 0.41743 0.41887 0.42353 Eigenvalues --- 0.43298 0.43904 0.44767 0.45163 0.45450 Eigenvalues --- 0.45983 0.46555 0.46621 0.46880 0.48501 Eigenvalues --- 0.48957 0.51421 0.52235 0.52408 0.53236 Eigenvalues --- 0.53668 0.54305 0.55113 0.56675 0.56945 Eigenvalues --- 0.60140 0.67354 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.77252843D-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: 0.27080 0.72920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 0.00000 -0.00000 -0.00000 -0.00000 3.35978 R2 3.18796 -0.00000 -0.00000 0.00000 -0.00000 3.18796 R3 2.54926 0.00000 0.00000 -0.00000 0.00000 2.54926 R4 2.59448 0.00000 0.00000 -0.00000 0.00000 2.59448 R5 1.82733 -0.00000 -0.00000 -0.00000 -0.00000 1.82733 R6 2.66679 -0.00000 -0.00000 -0.00000 -0.00000 2.66679 R7 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R8 2.49480 -0.00000 -0.00000 0.00000 -0.00000 2.49480 R9 2.55397 -0.00000 -0.00000 0.00000 -0.00000 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 0.00000 0.00000 -0.00000 0.00000 2.54455 R12 2.71869 -0.00000 -0.00000 0.00000 -0.00000 2.71869 R13 2.53558 0.00000 0.00000 -0.00000 -0.00000 2.53558 R14 2.53002 -0.00000 -0.00000 0.00000 0.00000 2.53002 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04365 -0.00000 -0.00000 0.00000 -0.00000 2.04365 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92755 -0.00000 0.00000 -0.00000 0.00000 2.92755 R19 2.05544 -0.00000 -0.00000 -0.00000 -0.00000 2.05544 R20 2.06462 -0.00000 -0.00000 0.00000 -0.00000 2.06462 R21 2.95236 0.00000 -0.00000 0.00000 0.00000 2.95236 R22 2.78830 0.00000 0.00000 -0.00000 0.00000 2.78830 R23 2.64025 -0.00000 -0.00000 0.00000 -0.00000 2.64025 R24 2.63682 -0.00000 -0.00000 0.00000 -0.00000 2.63682 R25 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R26 2.04762 -0.00000 -0.00000 0.00000 -0.00000 2.04762 R27 2.64290 0.00000 0.00000 -0.00000 0.00000 2.64290 R28 2.61273 0.00000 0.00000 -0.00000 0.00000 2.61273 R29 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 R30 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R31 2.61250 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00901 D95 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14105 D97 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D98 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00337 D99 0.00159 -0.00000 -0.00000 0.00000 -0.00000 0.00159 D100 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D101 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D102 -0.00172 -0.00000 0.00000 -0.00000 0.00000 -0.00172 D103 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D104 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D105 -3.13901 -0.00000 -0.00000 0.00000 -0.00000 -3.13901 D106 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.423493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183042 5.332300 7.762280 2 9 0 -0.081046 7.400485 1.262649 3 9 0 2.967884 10.137858 4.855690 4 8 0 2.681931 5.906273 5.076472 5 1 0 1.732851 5.731040 5.016499 6 7 0 4.848321 6.197377 1.561213 7 7 0 4.819109 8.211752 2.592153 8 7 0 4.677730 7.213313 3.491984 9 7 0 1.863669 7.713510 8.779075 10 7 0 -0.056365 9.157319 15.988242 11 6 0 4.920941 7.550643 1.453939 12 6 0 4.686158 6.024384 2.859934 13 6 0 4.392649 7.499164 4.872846 14 6 0 2.885594 7.299501 5.171032 15 6 0 2.044306 8.086162 4.115456 16 6 0 1.299606 7.381338 3.166399 17 6 0 0.630821 8.090622 2.177408 18 6 0 0.633965 9.488813 2.145228 19 6 0 1.406388 10.171424 3.066626 20 6 0 2.111480 9.475975 4.011036 21 6 0 2.524095 7.829408 6.499802 22 6 0 2.179367 7.104958 7.625668 23 6 0 1.766365 5.490336 9.389350 24 6 0 1.640741 6.836564 9.765855 25 6 0 1.280158 7.311835 11.108712 26 6 0 1.202659 6.435990 12.200731 27 6 0 0.858117 6.906527 13.458869 28 6 0 0.587390 8.270178 13.638616 29 6 0 0.665362 9.156018 12.554028 30 6 0 1.010234 8.674955 11.301036 31 6 0 0.232431 8.759496 14.934383 32 1 0 5.060582 8.063916 0.512350 33 1 0 4.572336 5.087352 3.383945 34 1 0 1.274751 6.298399 3.139639 35 1 0 -0.009572 9.991592 1.422894 36 1 0 2.527843 8.906969 6.623817 37 1 0 1.615952 4.612605 10.004278 38 1 0 1.420879 5.379874 12.081542 39 1 0 0.800836 6.227120 14.302721 40 1 0 0.454681 10.210358 12.699941 41 1 0 1.073219 9.349719 10.454188 42 1 0 4.686171 8.528561 5.065884 43 1 0 4.961366 6.824017 5.516588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186702 0.000000 3 F 5.670770 5.449691 0.000000 4 O 2.791398 4.940846 4.246978 0.000000 5 H 2.810868 4.490953 4.579434 0.966983 0.000000 6 N 6.804800 5.082841 5.469646 4.139448 4.675748 7 N 6.478449 5.141717 3.501502 4.006819 4.642884 8 N 5.291229 5.258414 3.651881 2.863943 3.632298 9 N 2.608838 7.770235 4.742331 4.200587 4.254913 10 N 9.344098 14.830042 11.577618 11.710435 11.632705 11 C 7.225807 5.007896 4.698939 4.565069 5.115340 12 C 5.547753 5.212601 4.884279 2.990638 3.668630 13 C 4.233968 5.749540 2.998826 2.346341 3.197096 14 C 3.328367 4.907811 2.857006 1.411207 1.952631 15 C 4.571907 3.622952 2.368628 2.466178 2.540764 16 C 5.108927 2.351772 3.638029 2.781189 2.516754 17 C 6.419387 1.349010 4.101979 4.169293 3.852601 18 C 7.157340 2.377246 3.635250 5.061713 4.855162 19 C 6.787450 3.625589 2.374899 4.884466 4.860617 20 C 5.589901 4.082703 1.372937 3.768731 3.896004 21 C 2.818815 5.865024 2.868622 2.397755 2.688756 22 C 1.777918 6.759055 4.182466 2.861436 2.982414 23 C 1.686995 8.550138 6.602816 4.428564 4.379599 24 C 2.563438 8.694083 6.063792 4.892835 4.877197 25 C 3.991537 9.940105 7.066478 6.350472 6.310222 26 C 4.677513 11.055305 8.412459 7.295472 7.238180 27 C 6.056793 12.242295 9.429066 8.636630 8.568579 28 C 6.760811 12.424481 9.289498 9.126087 9.060917 29 C 6.315459 11.451387 8.095062 8.398883 8.347716 30 C 5.007157 10.177641 6.893110 7.014654 6.977408 31 C 8.184719 13.742689 10.533881 10.550799 10.477941 32 H 8.264590 5.238266 5.248355 5.580736 6.066586 33 H 4.993850 5.612883 5.499810 2.666254 3.338000 34 H 4.809069 2.564346 4.533539 2.425951 2.013543 35 H 8.167275 2.597041 4.546507 6.105952 5.839721 36 H 3.767392 6.149627 2.198862 3.379673 3.647192 37 H 2.422005 9.331032 7.672294 5.205110 5.112975 38 H 4.386249 11.107975 8.788889 7.137112 7.080642 39 H 6.744521 13.122423 10.451620 9.421525 9.346051 40 H 7.152844 11.789573 8.237337 9.033442 8.985171 41 H 4.961626 9.466585 5.962726 6.585219 6.564939 42 H 4.873632 6.201896 2.363585 3.300528 4.068251 43 H 3.871361 6.622253 3.923303 2.496354 3.444997 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956402 6.874654 6.010197 0.000000 10 N 15.522769 14.287041 13.503603 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939209 15.446713 12 C 1.320190 2.207706 1.346518 6.771692 14.305917 13 C 3.587367 2.427182 1.438667 4.658359 12.086986 14 C 4.254147 3.349820 2.457312 3.772758 11.363038 15 C 4.237236 3.167926 2.843502 4.681969 12.104679 16 C 4.070843 3.661454 3.397934 5.650719 13.015084 17 C 4.663838 4.210515 4.344566 6.726376 13.869002 18 C 5.379166 4.398415 4.831530 6.976517 13.864180 19 C 5.468659 3.963849 4.430917 6.235585 13.043628 20 C 4.923529 3.307982 3.460447 5.089389 12.175982 21 C 5.696948 4.547856 3.750292 2.375853 9.922329 22 C 6.687648 5.790466 4.831242 1.341770 8.896253 23 C 8.442635 7.932669 6.798796 2.307468 7.766240 24 C 8.832513 7.965875 6.980451 1.338830 6.854500 25 C 10.253221 9.266380 8.340728 2.434961 5.385343 26 C 11.249317 10.419060 9.408646 3.711701 4.830737 27 C 12.568963 11.639526 10.678125 4.854156 3.507146 28 C 12.973654 11.829421 10.990996 5.055087 2.592717 29 C 12.128178 10.834399 10.099200 4.215097 3.509233 30 C 10.757949 9.516655 8.750327 2.830727 4.831170 31 C 14.377503 13.178326 12.372545 6.453127 1.162878 32 H 2.151543 2.098988 3.122230 8.870275 16.336521 33 H 2.151900 3.232601 2.131312 6.583389 14.030603 34 H 3.907946 4.064866 3.541395 5.844022 13.229962 35 H 6.165577 5.277420 5.828445 7.925407 14.589296 36 H 6.193259 4.689087 4.159190 2.551589 9.717678 37 H 9.178511 8.840456 7.651676 3.343367 7.697980 38 H 11.094728 10.469766 9.367449 4.067949 5.631487 39 H 13.368958 12.538847 11.527139 5.818044 3.487383 40 H 12.628514 11.189729 10.564227 4.857231 3.490413 41 H 10.162365 8.782838 8.125824 2.471436 5.651436 42 H 4.212295 2.497475 2.051124 4.734830 11.924131 43 H 4.006301 3.240118 2.081111 4.585930 11.843879 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245290 3.195172 1.549191 0.000000 15 C 3.955437 3.578638 2.536320 1.562320 0.000000 16 C 4.009395 3.661145 3.534509 2.557461 1.397163 17 C 4.384075 4.602276 4.665464 3.830360 2.398748 18 C 4.755265 5.378972 5.052356 4.361010 2.799694 19 C 4.671331 5.291272 4.395584 3.855453 2.419773 20 C 4.258958 4.457296 3.139144 2.584933 1.395347 21 C 5.593149 4.602311 2.499508 1.475504 2.445655 22 C 6.767946 5.492163 3.554158 2.561609 3.647272 23 C 8.784472 7.172424 5.597460 4.724400 5.884685 24 C 8.964238 7.591175 5.652749 4.782925 5.800980 25 C 10.321190 9.016690 6.971995 6.150904 7.077368 26 C 11.426355 9.977708 8.062522 7.279738 8.294764 27 C 12.690144 11.303516 9.303973 8.541272 9.491994 28 C 12.952364 11.748339 9.587136 8.827453 9.635717 29 C 11.995797 10.952141 8.697034 7.929989 8.617168 30 C 10.654718 9.580717 7.358318 6.556356 7.283443 31 C 14.323611 13.157083 10.960401 10.222225 10.990244 32 H 1.081453 3.132258 4.447360 5.197906 4.699020 33 H 3.148690 1.079616 2.840061 3.306415 3.989851 34 H 4.207660 3.433805 3.763925 2.779133 2.177276 35 H 5.501742 6.312980 6.123228 5.447741 3.885739 36 H 5.856122 5.209072 2.919814 2.196024 2.683171 37 H 9.626179 7.903223 6.509521 5.673770 6.850351 38 H 11.397746 9.803851 8.080105 7.320212 8.436302 39 H 13.557956 12.086116 10.170632 9.427829 10.429891 40 H 12.389274 11.500153 9.171782 8.430119 8.985127 41 H 9.952192 9.043444 6.752373 5.949776 6.535986 42 H 3.749344 3.337232 1.087694 2.182595 2.842267 43 H 4.127315 2.788003 1.092550 2.157388 3.473532 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392059 1.382595 0.000000 20 C 2.400011 2.733815 2.380012 1.368472 0.000000 21 C 3.579345 4.726078 5.028770 4.303604 3.012538 22 C 4.553619 5.749180 6.173026 5.548476 4.323412 23 C 6.520649 7.750036 8.351494 7.875215 6.703035 24 C 6.630684 7.757392 8.131542 7.487048 6.348702 25 C 7.942640 8.988679 9.246666 8.536295 7.466699 26 C 9.084174 10.175058 10.524081 9.870504 8.782856 27 C 10.312870 11.345709 11.606761 10.906827 9.870892 28 C 10.533974 11.462697 11.557907 10.772765 9.821766 29 C 9.574932 10.431228 10.414167 9.570318 8.670429 30 C 8.241935 9.150191 9.199607 8.378656 7.416095 31 C 11.896370 12.780709 12.816225 12.008971 11.106920 32 H 4.653475 4.732432 4.928647 4.931435 4.788729 33 H 4.002557 5.100089 6.034736 5.997642 5.070411 34 H 1.083555 2.133682 3.402675 3.875949 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385735 36 H 3.973644 4.902618 4.897251 3.938288 2.706242 37 H 7.383938 8.621310 9.300880 8.892436 7.734136 38 H 9.137852 10.298749 10.781139 10.209206 9.076785 39 H 11.207080 12.268854 12.588531 11.923677 10.871597 40 H 9.980264 10.735363 10.580867 9.680291 8.875887 41 H 7.552327 8.383683 8.321725 7.440583 6.527490 42 H 4.048825 4.998094 5.086520 4.177680 2.939274 43 H 4.386625 5.613202 6.098656 5.463087 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603189 2.551560 1.469410 0.000000 26 C 6.015679 4.725746 3.019253 2.506191 1.402004 27 C 7.214971 5.984255 4.403577 3.775678 2.421906 28 C 7.409978 6.328323 5.212846 4.261816 2.792627 29 C 6.470582 5.548675 4.966349 3.755681 2.422380 30 C 5.104760 4.164144 3.790524 2.476692 1.402834 31 C 8.789707 7.742440 6.617232 5.691633 4.222466 32 H 6.506792 7.734358 9.812049 9.941281 11.275643 33 H 4.628469 5.271551 6.640840 7.237594 8.686702 34 H 3.898147 4.646862 6.320881 6.658101 8.033256 35 H 6.072026 7.183211 9.320927 9.070983 10.132106 36 H 1.084680 2.091025 4.461099 3.865997 4.920920 37 H 4.842923 3.490995 1.082208 2.236840 2.935707 38 H 6.194605 4.837978 2.716517 2.744575 2.167643 39 H 8.150000 6.874153 5.061256 4.654032 3.407059 40 H 6.956516 6.194053 5.912625 4.625806 3.408058 41 H 4.478119 3.776644 4.063147 2.666801 2.150394 42 H 2.686914 3.855283 6.037254 5.850404 7.042522 43 H 2.813861 3.502380 5.194711 5.392864 6.712758 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409755 1.385766 0.000000 31 C 3.716568 2.449922 1.429840 2.451683 3.716630 32 H 12.415795 13.660623 13.869061 12.865173 11.540123 33 H 9.534635 10.890772 11.452880 10.766100 9.393604 34 H 9.062423 10.345526 10.704620 9.857386 8.504492 35 H 11.413745 12.455328 12.350850 11.182838 10.017546 36 H 6.242101 7.314895 7.306044 6.220794 4.922738 37 H 2.884432 4.215518 5.257774 5.295984 4.307106 38 H 1.084991 2.131760 3.387187 3.879859 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878602 3.397355 2.147835 1.084631 42 H 8.210953 9.366279 9.505709 8.522495 7.239549 43 H 7.678295 8.939983 9.337580 8.568515 7.245500 31 32 33 34 35 31 C 0.000000 32 H 15.224649 0.000000 33 H 12.873696 4.164658 0.000000 34 H 12.093776 4.934797 3.521419 0.000000 35 H 13.569708 5.500136 6.992223 4.270407 0.000000 36 H 8.623003 6.668998 5.409824 4.529279 5.887655 37 H 6.589141 10.671164 7.265976 7.076835 10.257484 38 H 4.579624 12.421664 9.255563 8.990143 11.701321 39 H 2.671144 14.549694 11.607883 11.173365 13.443138 40 H 2.673411 13.204504 11.401231 10.362206 11.288719 41 H 4.596459 10.788536 8.966601 7.928039 9.118591 42 H 10.829424 4.592467 3.831944 4.507974 6.120608 43 H 10.714653 5.156510 2.777681 4.417838 7.176496 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591854 2.223012 0.000000 39 H 8.314428 4.663441 2.456810 0.000000 40 H 6.551039 6.320600 4.964829 4.307541 0.000000 41 H 4.121129 4.789282 4.304511 4.963469 2.483283 42 H 2.688629 7.010613 8.354390 10.281616 8.888914 43 H 3.389201 6.018431 7.597317 9.739735 9.131160 41 42 43 41 H 0.000000 42 H 6.539232 0.000000 43 H 6.773238 1.784470 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397070 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3936625780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3488763028 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= 0.000044 -0.000025 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2543 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3192 979. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 5 cycles NFock= 5 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 0.000000218 -0.000000087 -0.000000241 2 9 -0.000000490 0.000000434 0.000000182 3 9 -0.000000341 0.000000265 0.000000202 4 8 -0.000000059 0.000000214 -0.000000226 5 1 -0.000000046 0.000000168 -0.000000149 6 7 -0.000000394 0.000000706 -0.000000388 7 7 -0.000000419 0.000000597 -0.000000168 8 7 -0.000000281 0.000000509 -0.000000263 9 7 0.000000163 -0.000000228 0.000000059 10 7 0.000000709 -0.000001060 0.000000361 11 6 -0.000000481 0.000000729 -0.000000244 12 6 -0.000000273 0.000000577 -0.000000384 13 6 -0.000000156 0.000000331 -0.000000224 14 6 -0.000000149 0.000000199 -0.000000072 15 6 -0.000000270 0.000000292 0.000000069 16 6 -0.000000340 0.000000309 0.000000030 17 6 -0.000000458 0.000000367 0.000000187 18 6 -0.000000545 0.000000387 0.000000325 19 6 -0.000000481 0.000000341 0.000000359 20 6 -0.000000384 0.000000314 0.000000173 21 6 -0.000000051 0.000000071 -0.000000003 22 6 0.000000086 -0.000000076 -0.000000041 23 6 0.000000347 -0.000000270 -0.000000173 24 6 0.000000298 -0.000000295 -0.000000046 25 6 0.000000396 -0.000000484 0.000000041 26 6 0.000000550 -0.000000598 -0.000000019 27 6 0.000000636 -0.000000735 0.000000051 28 6 0.000000560 -0.000000789 0.000000209 29 6 0.000000398 -0.000000678 0.000000288 30 6 0.000000313 -0.000000510 0.000000214 31 6 0.000000647 -0.000000935 0.000000288 32 1 -0.000000600 0.000000827 -0.000000208 33 1 -0.000000159 0.000000508 -0.000000470 34 1 -0.000000253 0.000000329 -0.000000047 35 1 -0.000000644 0.000000426 0.000000425 36 1 -0.000000107 0.000000054 0.000000102 37 1 0.000000467 -0.000000348 -0.000000254 38 1 0.000000608 -0.000000572 -0.000000159 39 1 0.000000753 -0.000000835 -0.000000021 40 1 0.000000347 -0.000000695 0.000000414 41 1 0.000000200 -0.000000434 0.000000276 42 1 -0.000000230 0.000000354 -0.000000130 43 1 -0.000000083 0.000000322 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001060 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000012 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= 1.64D-11 DEPred=-9.42D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00232 0.00561 0.00677 0.01120 Eigenvalues --- 0.01310 0.01403 0.01505 0.01567 0.01793 Eigenvalues --- 0.01817 0.01832 0.01906 0.02017 0.02056 Eigenvalues --- 0.02062 0.02110 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02182 0.02196 0.02200 0.02226 Eigenvalues --- 0.02291 0.02381 0.02418 0.02454 0.02468 Eigenvalues --- 0.02546 0.04012 0.04612 0.05399 0.05531 Eigenvalues --- 0.05711 0.06425 0.06559 0.07268 0.07357 Eigenvalues --- 0.08016 0.08403 0.09208 0.12322 0.12741 Eigenvalues --- 0.15257 0.15631 0.15855 0.15903 0.15973 Eigenvalues --- 0.16001 0.16002 0.16007 0.16030 0.16126 Eigenvalues --- 0.16143 0.16455 0.18812 0.21168 0.22041 Eigenvalues --- 0.22970 0.23203 0.23421 0.23645 0.23786 Eigenvalues --- 0.24013 0.24618 0.24734 0.24852 0.24992 Eigenvalues --- 0.25071 0.25360 0.25861 0.26065 0.26393 Eigenvalues --- 0.26983 0.29928 0.32769 0.33918 0.34410 Eigenvalues --- 0.34486 0.34912 0.35021 0.35261 0.35295 Eigenvalues --- 0.35313 0.35386 0.35434 0.35567 0.35739 Eigenvalues --- 0.35900 0.36074 0.36471 0.37382 0.40046 Eigenvalues --- 0.40888 0.41433 0.41743 0.41894 0.42355 Eigenvalues --- 0.43303 0.43884 0.44772 0.45143 0.45452 Eigenvalues --- 0.45970 0.46550 0.46606 0.46876 0.48472 Eigenvalues --- 0.48922 0.51436 0.52231 0.52373 0.53304 Eigenvalues --- 0.53662 0.54245 0.55139 0.56589 0.56965 Eigenvalues --- 0.60136 0.67332 1.26244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.61498411D-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: 0.49625 0.50375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 -0.00000 0.00000 0.00000 0.00000 3.35978 R2 3.18796 0.00000 0.00000 -0.00000 0.00000 3.18796 R3 2.54926 -0.00000 -0.00000 0.00000 0.00000 2.54926 R4 2.59448 0.00000 -0.00000 0.00000 0.00000 2.59448 R5 1.82733 -0.00000 0.00000 -0.00000 0.00000 1.82733 R6 2.66679 0.00000 0.00000 0.00000 0.00000 2.66679 R7 2.56899 -0.00000 -0.00000 0.00000 0.00000 2.56899 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55397 -0.00000 0.00000 -0.00000 -0.00000 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 0.00000 -0.00000 0.00000 0.00000 2.54455 R12 2.71869 -0.00000 0.00000 -0.00000 -0.00000 2.71869 R13 2.53558 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-0.00000 0.00000 -0.00000 -0.00129 D96 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D97 3.13640 -0.00000 -0.00000 0.00000 -0.00000 3.13640 D98 -0.00337 -0.00000 -0.00000 0.00000 -0.00000 -0.00337 D99 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D100 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D101 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D102 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D103 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D104 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D105 -3.13901 0.00000 0.00000 -0.00000 0.00000 -3.13901 D106 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.660818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183031 5.332301 7.762278 2 9 0 -0.081031 7.400498 1.262629 3 9 0 2.967883 10.137859 4.855693 4 8 0 2.681915 5.906275 5.076470 5 1 0 1.732834 5.731046 5.016497 6 7 0 4.848320 6.197369 1.561220 7 7 0 4.819114 8.211745 2.592161 8 7 0 4.677726 7.213306 3.491990 9 7 0 1.863661 7.713511 8.779075 10 7 0 -0.056353 9.157314 15.988249 11 6 0 4.920948 7.550635 1.453947 12 6 0 4.686150 6.024377 2.859941 13 6 0 4.392640 7.499158 4.872851 14 6 0 2.885583 7.299502 5.171031 15 6 0 2.044304 8.086167 4.115451 16 6 0 1.299608 7.381345 3.166389 17 6 0 0.630833 8.090633 2.177393 18 6 0 0.633982 9.488823 2.145214 19 6 0 1.406401 10.171431 3.066617 20 6 0 2.111483 9.475979 4.011033 21 6 0 2.524083 7.829410 6.499801 22 6 0 2.179357 7.104959 7.625667 23 6 0 1.766360 5.490337 9.389350 24 6 0 1.640737 6.836565 9.765856 25 6 0 1.280158 7.311835 11.108714 26 6 0 1.202693 6.435994 12.200738 27 6 0 0.858155 6.906531 13.458878 28 6 0 0.587396 8.270175 13.638620 29 6 0 0.665335 9.156011 12.554027 30 6 0 1.010203 8.674949 11.301033 31 6 0 0.232441 8.759492 14.934389 32 1 0 5.060595 8.063907 0.512358 33 1 0 4.572321 5.087346 3.383951 34 1 0 1.274750 6.298406 3.139628 35 1 0 -0.009547 9.991605 1.422874 36 1 0 2.527831 8.906970 6.623816 37 1 0 1.615947 4.612606 10.004279 38 1 0 1.420940 5.379883 12.081553 39 1 0 0.800901 6.227126 14.302735 40 1 0 0.454630 10.210347 12.699936 41 1 0 1.073163 9.349710 10.454181 42 1 0 4.686166 8.528554 5.065890 43 1 0 4.961352 6.824009 5.516595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186714 0.000000 3 F 5.670769 5.449691 0.000000 4 O 2.791397 4.940845 4.246979 0.000000 5 H 2.810870 4.490957 4.579433 0.966983 0.000000 6 N 6.804795 5.082832 5.469649 4.139448 4.675751 7 N 6.478445 5.141712 3.501508 4.006820 4.642887 8 N 5.291223 5.258409 3.651885 2.863943 3.632301 9 N 2.608838 7.770248 4.742329 4.200586 4.254912 10 N 9.344097 14.830067 11.577619 11.710435 11.632706 11 C 7.225803 5.007888 4.698944 4.565070 5.115343 12 C 5.547746 5.212594 4.884282 2.990637 3.668631 13 C 4.233961 5.749537 2.998829 2.346341 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571911 3.622952 2.368628 2.466178 2.540766 16 C 5.108935 2.351772 3.638030 2.781189 2.516758 17 C 6.419397 1.349010 4.101979 4.169293 3.852605 18 C 7.157349 2.377246 3.635250 5.061713 4.855165 19 C 6.787457 3.625589 2.374900 4.884465 4.860618 20 C 5.589904 4.082703 1.372938 3.768731 3.896005 21 C 2.818815 5.865028 2.868621 2.397755 2.688754 22 C 1.777918 6.759064 4.182465 2.861436 2.982414 23 C 1.686995 8.550155 6.602815 4.428564 4.379602 24 C 2.563438 8.694099 6.063790 4.892834 4.877198 25 C 3.991537 9.940125 7.066476 6.350471 6.310223 26 C 4.677513 11.055336 8.412454 7.295471 7.238185 27 C 6.056793 12.242326 9.429062 8.636630 8.568583 28 C 6.760810 12.424503 9.289497 9.126086 9.060917 29 C 6.315458 11.451399 8.095066 8.398883 8.347712 30 C 5.007156 10.177650 6.893114 7.014654 6.977404 31 C 8.184718 13.742712 10.533881 10.550798 10.477941 32 H 8.264587 5.238258 5.248360 5.580736 6.066590 33 H 4.993843 5.612875 5.499813 2.666253 3.338001 34 H 4.809078 2.564347 4.533539 2.425950 2.013548 35 H 8.167286 2.597041 4.546507 6.105952 5.839724 36 H 3.767392 6.149629 2.198861 3.379673 3.647189 37 H 2.422006 9.331051 7.672293 5.205110 5.112977 38 H 4.386249 11.108012 8.788880 7.137110 7.080651 39 H 6.744521 13.122460 10.451614 9.421524 9.346059 40 H 7.152843 11.789579 8.237344 9.033442 8.985165 41 H 4.961625 9.466584 5.962734 6.585218 6.564930 42 H 4.873625 6.201893 2.363587 3.300528 4.068251 43 H 3.871350 6.622250 3.923304 2.496354 3.444996 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956400 6.874652 6.010194 0.000000 10 N 15.522765 14.287038 13.503597 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939208 15.446710 12 C 1.320190 2.207706 1.346518 6.771689 14.305912 13 C 3.587367 2.427181 1.438667 4.658354 12.086980 14 C 4.254147 3.349821 2.457312 3.772758 11.363039 15 C 4.237235 3.167926 2.843501 4.681975 12.104687 16 C 4.070838 3.661451 3.397930 5.650728 13.015098 17 C 4.663831 4.210511 4.344561 6.726387 13.869022 18 C 5.379160 4.398411 4.831526 6.976529 13.864201 19 C 5.468656 3.963848 4.430916 6.235594 13.043644 20 C 4.923529 3.307983 3.460447 5.089394 12.175991 21 C 5.696948 4.547857 3.750291 2.375853 9.922329 22 C 6.687646 5.790465 4.831239 1.341771 8.896253 23 C 8.442629 7.932664 6.798789 2.307468 7.766239 24 C 8.832508 7.965871 6.980446 1.338830 6.854500 25 C 10.253216 9.266376 8.340722 2.434961 5.385343 26 C 11.249306 10.419048 9.408632 3.711699 4.830737 27 C 12.568953 11.639515 10.678112 4.854155 3.507145 28 C 12.973650 11.829417 10.990990 5.055087 2.592717 29 C 12.128179 10.834403 10.099202 4.215098 3.509233 30 C 10.757951 9.516660 8.750330 2.830729 4.831170 31 C 14.377498 13.178323 12.372540 6.453127 1.162878 32 H 2.151543 2.098988 3.122230 8.870275 16.336520 33 H 2.151900 3.232601 2.131312 6.583384 14.030595 34 H 3.907939 4.064862 3.541391 5.844031 13.229975 35 H 6.165569 5.277415 5.828440 7.925421 14.589323 36 H 6.193261 4.689089 4.159191 2.551589 9.717679 37 H 9.178505 8.840451 7.651669 3.343367 7.697977 38 H 11.094712 10.469747 9.367427 4.067946 5.631487 39 H 13.368945 12.538831 11.527121 5.818043 3.487383 40 H 12.628519 11.189739 10.564235 4.857233 3.490413 41 H 10.162372 8.782851 8.125835 2.471440 5.651436 42 H 4.212295 2.497475 2.051124 4.734825 11.924124 43 H 4.006301 3.240117 2.081111 4.585921 11.843868 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245290 3.195172 1.549191 0.000000 15 C 3.955437 3.578636 2.536320 1.562320 0.000000 16 C 4.009391 3.661139 3.534507 2.557461 1.397163 17 C 4.384069 4.602270 4.665462 3.830360 2.398747 18 C 4.755260 5.378967 5.052354 4.361010 2.799694 19 C 4.671330 5.291270 4.395583 3.855453 2.419773 20 C 4.258959 4.457295 3.139144 2.584933 1.395347 21 C 5.593149 4.602310 2.499507 1.475504 2.445657 22 C 6.767945 5.492160 3.554154 2.561609 3.647276 23 C 8.784468 7.172417 5.597452 4.724400 5.884691 24 C 8.964234 7.591169 5.652742 4.782924 5.800986 25 C 10.321187 9.016684 6.971988 6.150904 7.077375 26 C 11.426345 9.977695 8.062506 7.279735 8.294772 27 C 12.690135 11.303504 9.303958 8.541270 9.492002 28 C 12.952361 11.748333 9.587130 8.827453 9.635725 29 C 11.995801 10.952141 8.697035 7.929991 8.617174 30 C 10.654722 9.580718 7.358321 6.556358 7.283448 31 C 14.323608 13.157077 10.960394 10.222225 10.990252 32 H 1.081453 3.132258 4.447360 5.197906 4.699020 33 H 3.148690 1.079616 2.840061 3.306415 3.989849 34 H 4.207655 3.433799 3.763922 2.779132 2.177276 35 H 5.501735 6.312974 6.123225 5.447741 3.885739 36 H 5.856124 5.209073 2.919815 2.196024 2.683171 37 H 9.626173 7.903215 6.509513 5.673770 6.850358 38 H 11.397729 9.803831 8.080081 7.320207 8.436311 39 H 13.557943 12.086100 10.170612 9.427826 10.429901 40 H 12.389283 11.500158 9.171790 8.430122 8.985132 41 H 9.952202 9.043451 6.752385 5.949781 6.535989 42 H 3.749344 3.337232 1.087694 2.182595 2.842266 43 H 4.127315 2.788003 1.092550 2.157388 3.473531 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392059 1.382595 0.000000 20 C 2.400011 2.733815 2.380012 1.368472 0.000000 21 C 3.579348 4.726081 5.028774 4.303607 3.012540 22 C 4.553626 5.749189 6.173035 5.548482 4.323416 23 C 6.520660 7.750050 8.351508 7.875225 6.703040 24 C 6.630695 7.757407 8.131557 7.487058 6.348708 25 C 7.942653 8.988695 9.246684 8.536308 7.466706 26 C 9.084192 10.175082 10.524105 9.870520 8.782863 27 C 10.312888 11.345733 11.606786 10.906843 9.870900 28 C 10.533987 11.462716 11.557927 10.772780 9.821774 29 C 9.574940 10.431239 10.414180 9.570329 8.670437 30 C 8.241942 9.150200 9.199618 8.378666 7.416102 31 C 11.896384 12.780729 12.816246 12.008987 11.106929 32 H 4.653472 4.732426 4.928641 4.931433 4.788730 33 H 4.002551 5.100083 6.034732 5.997639 5.070410 34 H 1.083555 2.133682 3.402676 3.875949 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385736 36 H 3.973646 4.902620 4.897254 3.938290 2.706243 37 H 7.383950 8.621326 9.300895 8.892446 7.734142 38 H 9.137873 10.298778 10.781166 10.209222 9.076792 39 H 11.207102 12.268883 12.588560 11.923695 10.871605 40 H 9.980269 10.735369 10.580876 9.680301 8.875894 41 H 7.552327 8.383683 8.321729 7.440589 6.527496 42 H 4.048823 4.998092 5.086518 4.177679 2.939274 43 H 4.386623 5.613199 6.098654 5.463086 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603189 2.551560 1.469410 0.000000 26 C 6.015677 4.725745 3.019253 2.506191 1.402004 27 C 7.214969 5.984254 4.403578 3.775678 2.421906 28 C 7.409978 6.328323 5.212845 4.261816 2.792626 29 C 6.470585 5.548676 4.966347 3.755681 2.422380 30 C 5.104762 4.164145 3.790522 2.476691 1.402834 31 C 8.789707 7.742440 6.617231 5.691633 4.222465 32 H 6.506793 7.734358 9.812046 9.941279 11.275641 33 H 4.628468 5.271547 6.640832 7.237587 8.686694 34 H 3.898149 4.646868 6.320892 6.658111 8.033268 35 H 6.072031 7.183221 9.320944 9.071001 10.132127 36 H 1.084680 2.091025 4.461099 3.865997 4.920920 37 H 4.842923 3.490995 1.082208 2.236840 2.935706 38 H 6.194600 4.837975 2.716519 2.744574 2.167642 39 H 8.149997 6.874152 5.061257 4.654032 3.407059 40 H 6.956520 6.194055 5.912623 4.625806 3.408058 41 H 4.478125 3.776646 4.063145 2.666801 2.150394 42 H 2.686914 3.855279 6.037246 5.850396 7.042514 43 H 2.813859 3.502373 5.194698 5.392852 6.712745 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409755 1.385766 0.000000 31 C 3.716568 2.449922 1.429840 2.451683 3.716630 32 H 12.415786 13.660615 13.869060 12.865178 11.540128 33 H 9.534621 10.890759 11.452872 10.766099 9.393603 34 H 9.062441 10.345544 10.704632 9.857392 8.504497 35 H 11.413775 12.455359 12.350875 11.182855 10.017559 36 H 6.242098 7.314893 7.306044 6.220797 4.922742 37 H 2.884434 4.215518 5.257772 5.295980 4.307102 38 H 1.084991 2.131760 3.387188 3.879860 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878603 3.397355 2.147835 1.084631 42 H 8.210935 9.366262 9.505702 8.522498 7.239554 43 H 7.678271 8.939960 9.337568 8.568515 7.245501 31 32 33 34 35 31 C 0.000000 32 H 15.224648 0.000000 33 H 12.873688 4.164658 0.000000 34 H 12.093789 4.934792 3.521412 0.000000 35 H 13.569734 5.500128 6.992217 4.270407 0.000000 36 H 8.623004 6.669000 5.409824 4.529280 5.887658 37 H 6.589138 10.671159 7.265967 7.076847 10.257503 38 H 4.579624 12.421649 9.255543 8.990166 11.701355 39 H 2.671144 14.549682 11.607866 11.173386 13.443174 40 H 2.673411 13.204514 11.401233 10.362208 11.288730 41 H 4.596459 10.788547 8.966605 7.928037 9.118595 42 H 10.829417 4.592467 3.831944 4.507971 6.120605 43 H 10.714641 5.156509 2.777682 4.417835 7.176494 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591847 2.223019 0.000000 39 H 8.314424 4.663443 2.456810 0.000000 40 H 6.551046 6.320596 4.964829 4.307541 0.000000 41 H 4.121138 4.789278 4.304511 4.963469 2.483284 42 H 2.688631 7.010604 8.354361 10.281593 8.888925 43 H 3.389202 6.018417 7.597282 9.739706 9.131167 41 42 43 41 H 0.000000 42 H 6.539248 0.000000 43 H 6.773251 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397076 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3935681179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3487818209 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.000027 0.000015 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3200 1004. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2152 1815. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 0.000000218 -0.000000082 -0.000000215 2 9 -0.000000485 0.000000432 0.000000182 3 9 -0.000000316 0.000000267 0.000000199 4 8 -0.000000061 0.000000221 -0.000000206 5 1 -0.000000070 0.000000160 -0.000000159 6 7 -0.000000373 0.000000724 -0.000000400 7 7 -0.000000404 0.000000588 -0.000000181 8 7 -0.000000291 0.000000491 -0.000000273 9 7 0.000000164 -0.000000198 -0.000000022 10 7 0.000000714 -0.000001067 0.000000338 11 6 -0.000000502 0.000000740 -0.000000259 12 6 -0.000000264 0.000000574 -0.000000355 13 6 -0.000000208 0.000000333 -0.000000186 14 6 -0.000000117 0.000000274 -0.000000094 15 6 -0.000000274 0.000000190 0.000000084 16 6 -0.000000304 0.000000347 0.000000065 17 6 -0.000000453 0.000000416 0.000000183 18 6 -0.000000525 0.000000373 0.000000339 19 6 -0.000000540 0.000000354 0.000000290 20 6 -0.000000398 0.000000298 0.000000194 21 6 -0.000000049 0.000000033 -0.000000046 22 6 0.000000093 -0.000000051 -0.000000000 23 6 0.000000353 -0.000000280 -0.000000198 24 6 0.000000310 -0.000000348 0.000000003 25 6 0.000000389 -0.000000473 0.000000057 26 6 0.000000548 -0.000000606 -0.000000048 27 6 0.000000623 -0.000000738 0.000000050 28 6 0.000000560 -0.000000796 0.000000197 29 6 0.000000410 -0.000000657 0.000000301 30 6 0.000000330 -0.000000525 0.000000195 31 6 0.000000633 -0.000000917 0.000000338 32 1 -0.000000600 0.000000828 -0.000000216 33 1 -0.000000162 0.000000507 -0.000000464 34 1 -0.000000266 0.000000328 -0.000000052 35 1 -0.000000643 0.000000419 0.000000450 36 1 -0.000000108 0.000000056 0.000000099 37 1 0.000000454 -0.000000354 -0.000000247 38 1 0.000000593 -0.000000576 -0.000000166 39 1 0.000000740 -0.000000840 -0.000000014 40 1 0.000000353 -0.000000690 0.000000419 41 1 0.000000208 -0.000000426 0.000000275 42 1 -0.000000216 0.000000349 -0.000000132 43 1 -0.000000062 0.000000320 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001067 RMS 0.000000399 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 0.000000011 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= -1.96D-11 DEPred=-5.66D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00252 0.00559 0.00677 0.01106 Eigenvalues --- 0.01307 0.01431 0.01520 0.01568 0.01794 Eigenvalues --- 0.01823 0.01840 0.01894 0.02017 0.02057 Eigenvalues --- 0.02062 0.02109 0.02123 0.02128 0.02165 Eigenvalues --- 0.02168 0.02183 0.02195 0.02200 0.02238 Eigenvalues --- 0.02292 0.02381 0.02417 0.02453 0.02467 Eigenvalues --- 0.02547 0.04015 0.04616 0.05412 0.05541 Eigenvalues --- 0.05708 0.06430 0.06547 0.07320 0.07367 Eigenvalues --- 0.08025 0.08403 0.09225 0.12295 0.12761 Eigenvalues --- 0.15344 0.15651 0.15850 0.15903 0.15974 Eigenvalues --- 0.16001 0.16002 0.16007 0.16033 0.16126 Eigenvalues --- 0.16144 0.16498 0.18981 0.21130 0.22039 Eigenvalues --- 0.22966 0.23192 0.23432 0.23628 0.23779 Eigenvalues --- 0.24010 0.24628 0.24736 0.24865 0.24989 Eigenvalues --- 0.25077 0.25361 0.25860 0.26064 0.26384 Eigenvalues --- 0.27012 0.29926 0.32705 0.33921 0.34408 Eigenvalues --- 0.34492 0.34911 0.35032 0.35259 0.35294 Eigenvalues --- 0.35311 0.35385 0.35436 0.35569 0.35739 Eigenvalues --- 0.35900 0.36075 0.36469 0.37528 0.39997 Eigenvalues --- 0.40904 0.41418 0.41723 0.41885 0.42355 Eigenvalues --- 0.43287 0.43920 0.44758 0.45161 0.45450 Eigenvalues --- 0.45953 0.46544 0.46616 0.46874 0.48464 Eigenvalues --- 0.48917 0.51415 0.52224 0.52408 0.53187 Eigenvalues --- 0.53661 0.54297 0.55064 0.56565 0.56967 Eigenvalues --- 0.60154 0.67454 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.75341079D-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: 0.71617 0.28383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 0.00000 -0.00000 -0.00000 -0.00000 3.35978 R2 3.18796 -0.00000 -0.00000 -0.00000 -0.00000 3.18796 R3 2.54926 -0.00000 -0.00000 -0.00000 -0.00000 2.54926 R4 2.59448 0.00000 -0.00000 0.00000 -0.00000 2.59448 R5 1.82733 0.00000 -0.00000 0.00000 0.00000 1.82733 R6 2.66679 0.00000 -0.00000 0.00000 0.00000 2.66679 R7 2.56899 -0.00000 -0.00000 -0.00000 -0.00000 2.56899 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55397 0.00000 0.00000 0.00000 0.00000 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 0.00000 2.49484 R11 2.54455 -0.00000 -0.00000 -0.00000 -0.00000 2.54455 R12 2.71869 0.00000 0.00000 0.00000 0.00000 2.71869 R13 2.53558 -0.00000 -0.00000 -0.00000 -0.00000 2.53558 R14 2.53002 0.00000 0.00000 0.00000 0.00000 2.53002 R15 2.19752 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92755 -0.00000 -0.00000 -0.00000 -0.00000 2.92755 R19 2.05544 0.00000 -0.00000 0.00000 0.00000 2.05544 R20 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R21 2.95236 -0.00000 0.00000 -0.00000 0.00000 2.95236 R22 2.78830 -0.00000 -0.00000 -0.00000 -0.00000 2.78830 R23 2.64025 -0.00000 0.00000 0.00000 0.00000 2.64025 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62425 0.00000 -0.00000 -0.00000 -0.00000 2.62425 R26 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.64290 -0.00000 0.00000 -0.00000 -0.00000 2.64290 R28 2.61273 -0.00000 -0.00000 -0.00000 -0.00000 2.61273 R29 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 R30 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R31 2.61250 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00129 D96 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D97 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D98 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00337 D99 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D100 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D101 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D102 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D103 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D104 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D105 -3.13901 -0.00000 -0.00000 0.00000 -0.00000 -3.13901 D106 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.946302D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183036 5.332300 7.762279 2 9 0 -0.081038 7.400495 1.262639 3 9 0 2.967885 10.137858 4.855692 4 8 0 2.681921 5.906274 5.076471 5 1 0 1.732841 5.731044 5.016497 6 7 0 4.848319 6.197372 1.561216 7 7 0 4.819113 8.211747 2.592157 8 7 0 4.677728 7.213308 3.491987 9 7 0 1.863666 7.713511 8.779075 10 7 0 -0.056360 9.157316 15.988245 11 6 0 4.920945 7.550638 1.453943 12 6 0 4.686152 6.024379 2.859937 13 6 0 4.392644 7.499159 4.872849 14 6 0 2.885589 7.299501 5.171032 15 6 0 2.044305 8.086165 4.115454 16 6 0 1.299607 7.381343 3.166394 17 6 0 0.630828 8.090630 2.177400 18 6 0 0.633976 9.488820 2.145221 19 6 0 1.406396 10.171429 3.066622 20 6 0 2.111483 9.475977 4.011035 21 6 0 2.524089 7.829409 6.499802 22 6 0 2.179362 7.104959 7.625668 23 6 0 1.766361 5.490337 9.389350 24 6 0 1.640739 6.836565 9.765855 25 6 0 1.280158 7.311835 11.108713 26 6 0 1.202682 6.435993 12.200736 27 6 0 0.858142 6.906530 13.458874 28 6 0 0.587393 8.270176 13.638618 29 6 0 0.665342 9.156013 12.554026 30 6 0 1.010212 8.674951 11.301033 31 6 0 0.232435 8.759494 14.934386 32 1 0 5.060590 8.063911 0.512354 33 1 0 4.572326 5.087348 3.383947 34 1 0 1.274750 6.298404 3.139633 35 1 0 -0.009558 9.991601 1.422885 36 1 0 2.527838 8.906969 6.623816 37 1 0 1.615947 4.612606 10.004278 38 1 0 1.420921 5.379881 12.081550 39 1 0 0.800879 6.227125 14.302730 40 1 0 0.454644 10.210350 12.699937 41 1 0 1.073180 9.349713 10.454182 42 1 0 4.686170 8.528555 5.065887 43 1 0 4.961359 6.824011 5.516591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186709 0.000000 3 F 5.670769 5.449691 0.000000 4 O 2.791397 4.940846 4.246979 0.000000 5 H 2.810870 4.490955 4.579433 0.966983 0.000000 6 N 6.804797 5.082836 5.469647 4.139448 4.675750 7 N 6.478447 5.141714 3.501505 4.006820 4.642886 8 N 5.291226 5.258411 3.651883 2.863943 3.632300 9 N 2.608838 7.770242 4.742330 4.200586 4.254913 10 N 9.344098 14.830054 11.577619 11.710435 11.632705 11 C 7.225806 5.007891 4.698941 4.565070 5.115342 12 C 5.547749 5.212597 4.884281 2.990637 3.668630 13 C 4.233964 5.749538 2.998828 2.346341 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571909 3.622952 2.368628 2.466178 2.540765 16 C 5.108931 2.351772 3.638029 2.781189 2.516756 17 C 6.419392 1.349010 4.101979 4.169293 3.852603 18 C 7.157345 2.377246 3.635250 5.061713 4.855164 19 C 6.787454 3.625589 2.374900 4.884466 4.860617 20 C 5.589902 4.082702 1.372938 3.768731 3.896005 21 C 2.818815 5.865026 2.868621 2.397755 2.688755 22 C 1.777918 6.759060 4.182465 2.861436 2.982414 23 C 1.686995 8.550147 6.602815 4.428564 4.379601 24 C 2.563438 8.694091 6.063791 4.892835 4.877198 25 C 3.991537 9.940115 7.066477 6.350472 6.310223 26 C 4.677513 11.055323 8.412456 7.295471 7.238184 27 C 6.056793 12.242313 9.429064 8.636630 8.568582 28 C 6.760810 12.424492 9.289497 9.126086 9.060917 29 C 6.315459 11.451391 8.095065 8.398883 8.347713 30 C 5.007156 10.177644 6.893112 7.014654 6.977405 31 C 8.184719 13.742701 10.533881 10.550798 10.477941 32 H 8.264589 5.238262 5.248358 5.580737 6.066588 33 H 4.993846 5.612878 5.499811 2.666253 3.338000 34 H 4.809074 2.564346 4.533539 2.425951 2.013545 35 H 8.167281 2.597041 4.546507 6.105952 5.839722 36 H 3.767392 6.149628 2.198861 3.379673 3.647190 37 H 2.422005 9.331042 7.672294 5.205110 5.112976 38 H 4.386249 11.107997 8.788883 7.137110 7.080648 39 H 6.744521 13.122445 10.451616 9.421525 9.346056 40 H 7.152844 11.789573 8.237342 9.033442 8.985166 41 H 4.961625 9.466580 5.962732 6.585218 6.564932 42 H 4.873628 6.201894 2.363586 3.300528 4.068251 43 H 3.871355 6.622251 3.923304 2.496354 3.444997 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956401 6.874653 6.010195 0.000000 10 N 15.522768 14.287040 13.503600 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939209 15.446712 12 C 1.320190 2.207706 1.346518 6.771690 14.305915 13 C 3.587367 2.427181 1.438667 4.658356 12.086983 14 C 4.254147 3.349821 2.457312 3.772758 11.363039 15 C 4.237235 3.167926 2.843502 4.681972 12.104683 16 C 4.070840 3.661453 3.397932 5.650724 13.015091 17 C 4.663833 4.210513 4.344563 6.726382 13.869012 18 C 5.379162 4.398413 4.831528 6.976523 13.864190 19 C 5.468657 3.963849 4.430916 6.235589 13.043636 20 C 4.923529 3.307983 3.460447 5.089391 12.175987 21 C 5.696948 4.547856 3.750291 2.375853 9.922329 22 C 6.687647 5.790466 4.831241 1.341770 8.896253 23 C 8.442632 7.932666 6.798792 2.307468 7.766239 24 C 8.832511 7.965873 6.980448 1.338830 6.854500 25 C 10.253219 9.266378 8.340725 2.434961 5.385343 26 C 11.249310 10.419052 9.408638 3.711700 4.830737 27 C 12.568957 11.639520 10.678118 4.854155 3.507145 28 C 12.973652 11.829419 10.990993 5.055087 2.592717 29 C 12.128179 10.834403 10.099203 4.215098 3.509233 30 C 10.757951 9.516659 8.750330 2.830729 4.831170 31 C 14.377501 13.178325 12.372543 6.453127 1.162878 32 H 2.151543 2.098988 3.122230 8.870275 16.336521 33 H 2.151900 3.232600 2.131312 6.583387 14.030599 34 H 3.907942 4.064864 3.541393 5.844027 13.229968 35 H 6.165572 5.277418 5.828442 7.925414 14.589309 36 H 6.193260 4.689088 4.159191 2.551589 9.717679 37 H 9.178508 8.840454 7.651673 3.343367 7.697978 38 H 11.094718 10.469754 9.367435 4.067947 5.631487 39 H 13.368950 12.538837 11.527128 5.818043 3.487383 40 H 12.628518 11.189737 10.564234 4.857232 3.490413 41 H 10.162371 8.782848 8.125832 2.471439 5.651436 42 H 4.212295 2.497475 2.051124 4.734827 11.924128 43 H 4.006301 3.240117 2.081111 4.585926 11.843874 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245290 3.195172 1.549191 0.000000 15 C 3.955437 3.578637 2.536320 1.562320 0.000000 16 C 4.009393 3.661141 3.534508 2.557461 1.397163 17 C 4.384072 4.602272 4.665463 3.830360 2.398747 18 C 4.755262 5.378969 5.052355 4.361010 2.799694 19 C 4.671331 5.291270 4.395584 3.855453 2.419773 20 C 4.258958 4.457295 3.139145 2.584933 1.395347 21 C 5.593149 4.602311 2.499508 1.475504 2.445656 22 C 6.767946 5.492162 3.554156 2.561609 3.647274 23 C 8.784470 7.172420 5.597456 4.724400 5.884688 24 C 8.964236 7.591172 5.652745 4.782924 5.800983 25 C 10.321188 9.016687 6.971991 6.150904 7.077371 26 C 11.426349 9.977701 8.062513 7.279736 8.294768 27 C 12.690138 11.303510 9.303964 8.541271 9.491998 28 C 12.952363 11.748336 9.587133 8.827453 9.635721 29 C 11.995801 10.952142 8.697036 7.929990 8.617170 30 C 10.654722 9.580719 7.358321 6.556357 7.283445 31 C 14.323610 13.157081 10.960398 10.222225 10.990248 32 H 1.081453 3.132258 4.447360 5.197906 4.699020 33 H 3.148690 1.079616 2.840061 3.306415 3.989849 34 H 4.207657 3.433801 3.763923 2.779133 2.177276 35 H 5.501738 6.312976 6.123226 5.447741 3.885739 36 H 5.856123 5.209072 2.919815 2.196024 2.683171 37 H 9.626176 7.903219 6.509517 5.673770 6.850355 38 H 11.397735 9.803839 8.080090 7.320209 8.436307 39 H 13.557948 12.086106 10.170620 9.427827 10.429896 40 H 12.389281 11.500157 9.171789 8.430121 8.985129 41 H 9.952199 9.043449 6.752383 5.949779 6.535986 42 H 3.749344 3.337232 1.087694 2.182595 2.842267 43 H 4.127315 2.788003 1.092550 2.157388 3.473531 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392059 1.382595 0.000000 20 C 2.400011 2.733815 2.380012 1.368472 0.000000 21 C 3.579347 4.726080 5.028772 4.303605 3.012539 22 C 4.553622 5.749185 6.173031 5.548479 4.323414 23 C 6.520655 7.750043 8.351501 7.875220 6.703037 24 C 6.630689 7.757400 8.131549 7.487053 6.348705 25 C 7.942647 8.988687 9.246675 8.536301 7.466702 26 C 9.084184 10.175072 10.524094 9.870512 8.782859 27 C 10.312880 11.345722 11.606775 10.906835 9.870896 28 C 10.533981 11.462706 11.557917 10.772773 9.821770 29 C 9.574935 10.431232 10.414172 9.570323 8.670433 30 C 8.241937 9.150194 9.199611 8.378660 7.416098 31 C 11.896377 12.780719 12.816235 12.008979 11.106924 32 H 4.653473 4.732429 4.928644 4.931434 4.788730 33 H 4.002553 5.100085 6.034733 5.997640 5.070410 34 H 1.083555 2.133682 3.402675 3.875949 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385735 36 H 3.973645 4.902619 4.897252 3.938289 2.706242 37 H 7.383944 8.621318 9.300888 8.892441 7.734139 38 H 9.137865 10.298766 10.781154 10.209215 9.076788 39 H 11.207093 12.268871 12.588548 11.923687 10.871601 40 H 9.980265 10.735363 10.580869 9.680294 8.875890 41 H 7.552325 8.383680 8.321724 7.440585 6.527493 42 H 4.048824 4.998093 5.086519 4.177680 2.939274 43 H 4.386624 5.613200 6.098655 5.463087 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603189 2.551560 1.469410 0.000000 26 C 6.015677 4.725745 3.019253 2.506191 1.402004 27 C 7.214969 5.984254 4.403578 3.775678 2.421906 28 C 7.409978 6.328323 5.212845 4.261816 2.792626 29 C 6.470584 5.548676 4.966347 3.755681 2.422380 30 C 5.104762 4.164145 3.790523 2.476691 1.402834 31 C 8.789707 7.742440 6.617231 5.691633 4.222465 32 H 6.506793 7.734358 9.812048 9.941280 11.275642 33 H 4.628469 5.271549 6.640836 7.237591 8.686698 34 H 3.898148 4.646866 6.320887 6.658107 8.033262 35 H 6.072028 7.183216 9.320935 9.070992 10.132116 36 H 1.084680 2.091025 4.461099 3.865997 4.920920 37 H 4.842923 3.490995 1.082208 2.236840 2.935706 38 H 6.194601 4.837976 2.716518 2.744574 2.167642 39 H 8.149998 6.874152 5.061256 4.654032 3.407059 40 H 6.956519 6.194055 5.912623 4.625806 3.408058 41 H 4.478123 3.776646 4.063145 2.666801 2.150394 42 H 2.686914 3.855281 6.037250 5.850400 7.042518 43 H 2.813860 3.502377 5.194705 5.392858 6.712752 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409755 1.385766 0.000000 31 C 3.716568 2.449922 1.429840 2.451683 3.716630 32 H 12.415790 13.660618 13.869061 12.865176 11.540127 33 H 9.534627 10.890764 11.452876 10.766101 9.393605 34 H 9.062433 10.345536 10.704626 9.857388 8.504493 35 H 11.413761 12.455345 12.350862 11.182845 10.017550 36 H 6.242099 7.314893 7.306044 6.220796 4.922741 37 H 2.884433 4.215518 5.257773 5.295981 4.307103 38 H 1.084991 2.131760 3.387188 3.879860 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878603 3.397355 2.147835 1.084631 42 H 8.210942 9.366269 9.505706 8.522499 7.239554 43 H 7.678281 8.939970 9.337574 8.568517 7.245503 31 32 33 34 35 31 C 0.000000 32 H 15.224648 0.000000 33 H 12.873692 4.164658 0.000000 34 H 12.093783 4.934794 3.521414 0.000000 35 H 13.569721 5.500132 6.992219 4.270407 0.000000 36 H 8.623004 6.668999 5.409824 4.529280 5.887656 37 H 6.589139 10.671162 7.265972 7.076841 10.257494 38 H 4.579624 12.421654 9.255551 8.990157 11.701341 39 H 2.671144 14.549687 11.607874 11.173377 13.443158 40 H 2.673411 13.204511 11.401233 10.362205 11.288722 41 H 4.596459 10.788544 8.966605 7.928035 9.118590 42 H 10.829421 4.592467 3.831944 4.507972 6.120607 43 H 10.714648 5.156510 2.777682 4.417837 7.176495 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591849 2.223017 0.000000 39 H 8.314426 4.663442 2.456810 0.000000 40 H 6.551044 6.320597 4.964829 4.307541 0.000000 41 H 4.121135 4.789279 4.304511 4.963469 2.483283 42 H 2.688631 7.010609 8.354371 10.281602 8.888923 43 H 3.389201 6.018424 7.597295 9.739718 9.131168 41 42 43 41 H 0.000000 42 H 6.539244 0.000000 43 H 6.773249 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397073 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3936254452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3488391564 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2290 2110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2543 368. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 2 cycles NFock= 2 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 0.000000193 -0.000000067 -0.000000128 2 9 -0.000000500 0.000000409 0.000000152 3 9 -0.000000261 0.000000350 0.000000291 4 8 -0.000000073 0.000000239 -0.000000211 5 1 -0.000000049 0.000000145 -0.000000159 6 7 -0.000000386 0.000000702 -0.000000397 7 7 -0.000000422 0.000000560 -0.000000132 8 7 -0.000000286 0.000000505 -0.000000282 9 7 0.000000189 -0.000000274 -0.000000037 10 7 0.000000715 -0.000001062 0.000000356 11 6 -0.000000477 0.000000731 -0.000000258 12 6 -0.000000270 0.000000610 -0.000000349 13 6 -0.000000175 0.000000341 -0.000000227 14 6 -0.000000176 0.000000323 -0.000000014 15 6 -0.000000259 0.000000083 0.000000089 16 6 -0.000000273 0.000000373 0.000000095 17 6 -0.000000462 0.000000358 0.000000215 18 6 -0.000000652 0.000000158 0.000000214 19 6 -0.000000519 0.000000906 0.000000270 20 6 -0.000000375 -0.000000026 0.000000232 21 6 -0.000000072 0.000000001 0.000000040 22 6 0.000000088 0.000000004 -0.000000040 23 6 0.000000379 -0.000000320 -0.000000272 24 6 0.000000316 -0.000000280 -0.000000125 25 6 0.000000384 -0.000000482 0.000000077 26 6 0.000000542 -0.000000624 0.000000023 27 6 0.000000607 -0.000000625 0.000000070 28 6 0.000000542 -0.000000770 0.000000285 29 6 0.000000391 -0.000000736 0.000000388 30 6 0.000000309 -0.000000466 0.000000221 31 6 0.000000689 -0.000000998 0.000000117 32 1 -0.000000596 0.000000831 -0.000000217 33 1 -0.000000158 0.000000507 -0.000000476 34 1 -0.000000260 0.000000352 -0.000000053 35 1 -0.000000629 0.000000445 0.000000426 36 1 -0.000000107 -0.000000001 0.000000095 37 1 0.000000471 -0.000000315 -0.000000269 38 1 0.000000611 -0.000000564 -0.000000161 39 1 0.000000763 -0.000000830 -0.000000043 40 1 0.000000349 -0.000000711 0.000000398 41 1 0.000000197 -0.000000437 0.000000268 42 1 -0.000000224 0.000000326 -0.000000134 43 1 -0.000000076 0.000000328 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001062 RMS 0.000000406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000048 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= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00237 0.00561 0.00678 0.01109 Eigenvalues --- 0.01306 0.01422 0.01501 0.01569 0.01794 Eigenvalues --- 0.01807 0.01831 0.01905 0.02017 0.02058 Eigenvalues --- 0.02062 0.02107 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02181 0.02196 0.02200 0.02225 Eigenvalues --- 0.02289 0.02381 0.02418 0.02454 0.02469 Eigenvalues --- 0.02548 0.03995 0.04618 0.05405 0.05526 Eigenvalues --- 0.05713 0.06421 0.06553 0.07277 0.07359 Eigenvalues --- 0.08015 0.08403 0.09221 0.12349 0.12732 Eigenvalues --- 0.15287 0.15621 0.15855 0.15899 0.15974 Eigenvalues --- 0.16001 0.16002 0.16007 0.16035 0.16121 Eigenvalues --- 0.16138 0.16465 0.18842 0.21178 0.22039 Eigenvalues --- 0.22969 0.23197 0.23437 0.23637 0.23782 Eigenvalues --- 0.24010 0.24606 0.24737 0.24874 0.24997 Eigenvalues --- 0.25071 0.25369 0.25859 0.26071 0.26390 Eigenvalues --- 0.26980 0.29915 0.32684 0.33936 0.34406 Eigenvalues --- 0.34501 0.34911 0.35035 0.35261 0.35296 Eigenvalues --- 0.35312 0.35385 0.35441 0.35568 0.35736 Eigenvalues --- 0.35887 0.36071 0.36449 0.37476 0.40037 Eigenvalues --- 0.40759 0.41432 0.41739 0.41893 0.42358 Eigenvalues --- 0.43236 0.43923 0.44755 0.45221 0.45462 Eigenvalues --- 0.45934 0.46538 0.46590 0.46879 0.48448 Eigenvalues --- 0.48973 0.51429 0.52216 0.52373 0.53238 Eigenvalues --- 0.53652 0.54333 0.55081 0.56490 0.56989 Eigenvalues --- 0.60153 0.67366 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.23449410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27598 0.72402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 -0.00000 0.00000 -0.00000 0.00000 3.35978 R2 3.18796 -0.00000 0.00000 -0.00000 -0.00000 3.18796 R3 2.54926 0.00000 0.00000 0.00000 0.00000 2.54926 R4 2.59448 0.00000 0.00000 0.00000 0.00000 2.59448 R5 1.82733 0.00000 -0.00000 0.00000 0.00000 1.82733 R6 2.66679 0.00000 -0.00000 0.00000 0.00000 2.66679 R7 2.56899 -0.00000 0.00000 -0.00000 0.00000 2.56899 R8 2.49480 0.00000 -0.00000 0.00000 -0.00000 2.49480 R9 2.55397 -0.00000 -0.00000 -0.00000 -0.00000 2.55397 R10 2.49484 0.00000 -0.00000 0.00000 0.00000 2.49484 R11 2.54455 -0.00000 0.00000 -0.00000 -0.00000 2.54455 R12 2.71869 -0.00000 -0.00000 0.00000 -0.00000 2.71869 R13 2.53558 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1.78711 A4 1.78456 0.00000 -0.00000 0.00000 0.00000 1.78456 A5 1.91678 -0.00000 -0.00000 0.00000 0.00000 1.91678 A6 2.10946 0.00000 -0.00000 0.00000 -0.00000 2.10946 A7 2.24877 -0.00000 -0.00000 0.00000 0.00000 2.24877 A8 1.95592 -0.00000 -0.00000 -0.00000 -0.00000 1.95592 A9 2.01123 -0.00000 0.00000 -0.00000 -0.00000 2.01123 A10 2.15084 0.00000 0.00000 -0.00000 0.00000 2.15084 A11 2.12109 0.00000 -0.00000 0.00000 -0.00000 2.12109 A12 1.92499 0.00000 0.00000 -0.00000 0.00000 1.92499 A13 2.21950 -0.00000 -0.00000 0.00000 -0.00000 2.21950 A14 2.13870 0.00000 0.00000 -0.00000 0.00000 2.13870 A15 1.93040 0.00000 0.00000 -0.00000 0.00000 1.93040 A16 1.88064 -0.00000 0.00000 -0.00000 -0.00000 1.88064 A17 1.91729 -0.00000 0.00000 0.00000 0.00000 1.91729 A18 1.92872 0.00000 -0.00000 0.00000 -0.00000 1.92872 A19 1.88949 -0.00000 -0.00000 0.00000 0.00000 1.88949 A20 1.91749 0.00000 0.00000 -0.00000 0.00000 1.91749 A21 1.82837 -0.00000 -0.00000 0.00000 -0.00000 1.82837 A22 1.95424 0.00000 0.00000 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-0.00901 D95 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D96 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D97 3.13640 -0.00000 -0.00000 0.00000 -0.00000 3.13640 D98 -0.00337 -0.00000 -0.00000 0.00000 -0.00000 -0.00337 D99 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D100 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D101 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D102 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D103 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D104 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D105 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D106 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 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 0.000005 0.000004 NO Predicted change in Energy=-2.302290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183033 5.332301 7.762279 2 9 0 -0.081033 7.400497 1.262632 3 9 0 2.967883 10.137859 4.855694 4 8 0 2.681917 5.906274 5.076470 5 1 0 1.732836 5.731045 5.016496 6 7 0 4.848320 6.197370 1.561219 7 7 0 4.819114 8.211745 2.592160 8 7 0 4.677726 7.213307 3.491989 9 7 0 1.863663 7.713511 8.779075 10 7 0 -0.056355 9.157315 15.988248 11 6 0 4.920947 7.550636 1.453946 12 6 0 4.686151 6.024377 2.859939 13 6 0 4.392641 7.499158 4.872850 14 6 0 2.885585 7.299502 5.171031 15 6 0 2.044304 8.086166 4.115452 16 6 0 1.299608 7.381344 3.166391 17 6 0 0.630831 8.090632 2.177396 18 6 0 0.633980 9.488822 2.145216 19 6 0 1.406399 10.171431 3.066619 20 6 0 2.111483 9.475978 4.011034 21 6 0 2.524085 7.829409 6.499801 22 6 0 2.179358 7.104959 7.625667 23 6 0 1.766360 5.490337 9.389350 24 6 0 1.640738 6.836565 9.765855 25 6 0 1.280158 7.311835 11.108713 26 6 0 1.202690 6.435994 12.200737 27 6 0 0.858151 6.906530 13.458877 28 6 0 0.587395 8.270176 13.638620 29 6 0 0.665337 9.156012 12.554027 30 6 0 1.010206 8.674950 11.301033 31 6 0 0.232439 8.759493 14.934388 32 1 0 5.060594 8.063908 0.512357 33 1 0 4.572322 5.087346 3.383949 34 1 0 1.274750 6.298406 3.139630 35 1 0 -0.009551 9.991604 1.422878 36 1 0 2.527834 8.906970 6.623816 37 1 0 1.615946 4.612606 10.004278 38 1 0 1.420934 5.379883 12.081552 39 1 0 0.800895 6.227126 14.302733 40 1 0 0.454634 10.210348 12.699936 41 1 0 1.073168 9.349711 10.454181 42 1 0 4.686167 8.528554 5.065889 43 1 0 4.961354 6.824009 5.516594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186712 0.000000 3 F 5.670769 5.449691 0.000000 4 O 2.791397 4.940845 4.246978 0.000000 5 H 2.810871 4.490956 4.579433 0.966983 0.000000 6 N 6.804796 5.082833 5.469649 4.139448 4.675751 7 N 6.478446 5.141713 3.501508 4.006820 4.642887 8 N 5.291224 5.258409 3.651884 2.863943 3.632300 9 N 2.608838 7.770246 4.742329 4.200586 4.254913 10 N 9.344097 14.830063 11.577618 11.710435 11.632706 11 C 7.225804 5.007889 4.698944 4.565070 5.115343 12 C 5.547747 5.212594 4.884282 2.990637 3.668631 13 C 4.233962 5.749537 2.998828 2.346342 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571910 3.622952 2.368628 2.466178 2.540765 16 C 5.108934 2.351772 3.638029 2.781189 2.516757 17 C 6.419395 1.349010 4.101979 4.169293 3.852604 18 C 7.157347 2.377246 3.635250 5.061713 4.855164 19 C 6.787456 3.625589 2.374900 4.884466 4.860618 20 C 5.589903 4.082702 1.372938 3.768731 3.896005 21 C 2.818815 5.865027 2.868621 2.397755 2.688755 22 C 1.777918 6.759063 4.182464 2.861436 2.982414 23 C 1.686995 8.550153 6.602814 4.428564 4.379602 24 C 2.563438 8.694097 6.063790 4.892834 4.877199 25 C 3.991537 9.940122 7.066476 6.350471 6.310224 26 C 4.677513 11.055332 8.412454 7.295471 7.238185 27 C 6.056793 12.242322 9.429062 8.636629 8.568583 28 C 6.760810 12.424500 9.289497 9.126086 9.060917 29 C 6.315458 11.451397 8.095065 8.398883 8.347713 30 C 5.007156 10.177648 6.893113 7.014654 6.977404 31 C 8.184718 13.742709 10.533880 10.550798 10.477942 32 H 8.264588 5.238259 5.248360 5.580737 6.066589 33 H 4.993844 5.612875 5.499812 2.666253 3.338000 34 H 4.809077 2.564346 4.533539 2.425951 2.013546 35 H 8.167284 2.597041 4.546507 6.105952 5.839723 36 H 3.767392 6.149629 2.198860 3.379673 3.647190 37 H 2.422005 9.331048 7.672293 5.205109 5.112977 38 H 4.386249 11.108007 8.788880 7.137110 7.080650 39 H 6.744521 13.122455 10.451614 9.421524 9.346058 40 H 7.152843 11.789577 8.237343 9.033442 8.985166 41 H 4.961625 9.466583 5.962733 6.585218 6.564931 42 H 4.873627 6.201893 2.363587 3.300528 4.068251 43 H 3.871352 6.622250 3.923304 2.496354 3.444997 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956400 6.874653 6.010194 0.000000 10 N 15.522766 14.287039 13.503598 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939208 15.446711 12 C 1.320190 2.207706 1.346518 6.771689 14.305913 13 C 3.587367 2.427181 1.438667 4.658355 12.086981 14 C 4.254147 3.349821 2.457312 3.772758 11.363039 15 C 4.237235 3.167927 2.843501 4.681974 12.104685 16 C 4.070839 3.661452 3.397931 5.650727 13.015096 17 C 4.663832 4.210512 4.344562 6.726385 13.869018 18 C 5.379161 4.398412 4.831527 6.976527 13.864197 19 C 5.468657 3.963850 4.430917 6.235592 13.043641 20 C 4.923530 3.307984 3.460447 5.089393 12.175989 21 C 5.696948 4.547857 3.750291 2.375853 9.922329 22 C 6.687646 5.790465 4.831240 1.341770 8.896253 23 C 8.442630 7.932664 6.798790 2.307468 7.766239 24 C 8.832509 7.965871 6.980446 1.338830 6.854500 25 C 10.253217 9.266377 8.340723 2.434962 5.385343 26 C 11.249307 10.419049 9.408634 3.711699 4.830737 27 C 12.568955 11.639517 10.678114 4.854155 3.507145 28 C 12.973651 11.829418 10.990991 5.055088 2.592717 29 C 12.128179 10.834403 10.099203 4.215098 3.509233 30 C 10.757951 9.516660 8.750330 2.830729 4.831170 31 C 14.377499 13.178324 12.372541 6.453127 1.162878 32 H 2.151543 2.098988 3.122230 8.870275 16.336521 33 H 2.151900 3.232600 2.131312 6.583385 14.030596 34 H 3.907940 4.064863 3.541391 5.844030 13.229973 35 H 6.165571 5.277416 5.828441 7.925419 14.589318 36 H 6.193260 4.689089 4.159191 2.551589 9.717679 37 H 9.178506 8.840452 7.651670 3.343367 7.697977 38 H 11.094714 10.469749 9.367429 4.067946 5.631487 39 H 13.368946 12.538833 11.527123 5.818043 3.487383 40 H 12.628519 11.189739 10.564235 4.857233 3.490413 41 H 10.162372 8.782850 8.125834 2.471439 5.651436 42 H 4.212295 2.497475 2.051124 4.734826 11.924126 43 H 4.006301 3.240117 2.081111 4.585923 11.843870 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245291 3.195172 1.549191 0.000000 15 C 3.955437 3.578636 2.536320 1.562319 0.000000 16 C 4.009392 3.661140 3.534507 2.557461 1.397163 17 C 4.384070 4.602270 4.665462 3.830360 2.398747 18 C 4.755261 5.378968 5.052354 4.361010 2.799694 19 C 4.671331 5.291270 4.395584 3.855453 2.419773 20 C 4.258959 4.457295 3.139145 2.584933 1.395347 21 C 5.593149 4.602310 2.499507 1.475504 2.445656 22 C 6.767945 5.492161 3.554155 2.561609 3.647275 23 C 8.784469 7.172418 5.597453 4.724400 5.884690 24 C 8.964235 7.591170 5.652743 4.782924 5.800985 25 C 10.321187 9.016685 6.971989 6.150904 7.077373 26 C 11.426346 9.977697 8.062508 7.279735 8.294771 27 C 12.690136 11.303506 9.303960 8.541270 9.492001 28 C 12.952362 11.748334 9.587131 8.827453 9.635723 29 C 11.995801 10.952142 8.697036 7.929991 8.617173 30 C 10.654722 9.580719 7.358321 6.556358 7.283447 31 C 14.323609 13.157078 10.960395 10.222225 10.990250 32 H 1.081453 3.132258 4.447360 5.197907 4.699021 33 H 3.148690 1.079616 2.840061 3.306414 3.989848 34 H 4.207656 3.433799 3.763922 2.779132 2.177276 35 H 5.501737 6.312975 6.123226 5.447741 3.885739 36 H 5.856124 5.209072 2.919815 2.196024 2.683171 37 H 9.626175 7.903217 6.509514 5.673770 6.850356 38 H 11.397731 9.803833 8.080084 7.320207 8.436309 39 H 13.557944 12.086102 10.170615 9.427826 10.429899 40 H 12.389283 11.500158 9.171790 8.430122 8.985131 41 H 9.952201 9.043450 6.752385 5.949780 6.535988 42 H 3.749344 3.337232 1.087694 2.182595 2.842266 43 H 4.127315 2.788003 1.092550 2.157388 3.473531 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392060 1.382595 0.000000 20 C 2.400011 2.733815 2.380011 1.368472 0.000000 21 C 3.579348 4.726081 5.028773 4.303606 3.012539 22 C 4.553625 5.749187 6.173033 5.548481 4.323415 23 C 6.520658 7.750048 8.351505 7.875223 6.703039 24 C 6.630693 7.757404 8.131554 7.487056 6.348706 25 C 7.942651 8.988692 9.246680 8.536305 7.466704 26 C 9.084190 10.175079 10.524101 9.870517 8.782861 27 C 10.312885 11.345730 11.606782 10.906840 9.870898 28 C 10.533985 11.462712 11.557923 10.772777 9.821772 29 C 9.574939 10.431237 10.414177 9.570327 8.670435 30 C 8.241940 9.150198 9.199615 8.378663 7.416100 31 C 11.896382 12.780726 12.816242 12.008984 11.106927 32 H 4.653473 4.732428 4.928643 4.931435 4.788731 33 H 4.002551 5.100083 6.034732 5.997640 5.070410 34 H 1.083554 2.133682 3.402675 3.875950 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385735 36 H 3.973645 4.902620 4.897253 3.938290 2.706242 37 H 7.383948 8.621323 9.300892 8.892444 7.734140 38 H 9.137870 10.298774 10.781162 10.209219 9.076790 39 H 11.207099 12.268879 12.588556 11.923692 10.871603 40 H 9.980267 10.735367 10.580873 9.680298 8.875893 41 H 7.552326 8.383682 8.321727 7.440587 6.527495 42 H 4.048823 4.998092 5.086518 4.177679 2.939274 43 H 4.386623 5.613200 6.098654 5.463087 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603189 2.551560 1.469410 0.000000 26 C 6.015677 4.725745 3.019253 2.506191 1.402004 27 C 7.214969 5.984254 4.403578 3.775678 2.421906 28 C 7.409978 6.328323 5.212845 4.261816 2.792626 29 C 6.470585 5.548676 4.966347 3.755681 2.422380 30 C 5.104762 4.164145 3.790523 2.476692 1.402834 31 C 8.789707 7.742440 6.617231 5.691633 4.222465 32 H 6.506793 7.734358 9.812047 9.941279 11.275641 33 H 4.628468 5.271547 6.640833 7.237588 8.686695 34 H 3.898149 4.646868 6.320890 6.658110 8.033266 35 H 6.072030 7.183219 9.320940 9.070997 10.132123 36 H 1.084680 2.091025 4.461099 3.865996 4.920920 37 H 4.842923 3.490995 1.082208 2.236840 2.935706 38 H 6.194600 4.837975 2.716518 2.744574 2.167642 39 H 8.149997 6.874152 5.061257 4.654032 3.407059 40 H 6.956520 6.194055 5.912623 4.625806 3.408058 41 H 4.478124 3.776646 4.063145 2.666802 2.150394 42 H 2.686914 3.855279 6.037247 5.850398 7.042516 43 H 2.813860 3.502374 5.194700 5.392854 6.712747 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409755 1.385766 0.000000 31 C 3.716568 2.449922 1.429840 2.451683 3.716630 32 H 12.415787 13.660616 13.869060 12.865178 11.540128 33 H 9.534622 10.890760 11.452873 10.766099 9.393604 34 H 9.062439 10.345541 10.704631 9.857392 8.504496 35 H 11.413770 12.455354 12.350870 11.182851 10.017556 36 H 6.242098 7.314893 7.306044 6.220797 4.922742 37 H 2.884433 4.215518 5.257772 5.295981 4.307103 38 H 1.084991 2.131760 3.387188 3.879860 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878603 3.397355 2.147835 1.084631 42 H 8.210937 9.366264 9.505704 8.522499 7.239554 43 H 7.678274 8.939963 9.337570 8.568516 7.245501 31 32 33 34 35 31 C 0.000000 32 H 15.224648 0.000000 33 H 12.873689 4.164658 0.000000 34 H 12.093787 4.934793 3.521412 0.000000 35 H 13.569729 5.500130 6.992217 4.270407 0.000000 36 H 8.623004 6.669000 5.409824 4.529280 5.887657 37 H 6.589138 10.671161 7.265968 7.076845 10.257499 38 H 4.579624 12.421650 9.255545 8.990163 11.701350 39 H 2.671144 14.549684 11.607868 11.173384 13.443169 40 H 2.673411 13.204513 11.401233 10.362208 11.288727 41 H 4.596459 10.788546 8.966605 7.928036 9.118593 42 H 10.829418 4.592466 3.831944 4.507971 6.120606 43 H 10.714643 5.156509 2.777682 4.417836 7.176494 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591848 2.223018 0.000000 39 H 8.314425 4.663443 2.456810 0.000000 40 H 6.551045 6.320596 4.964829 4.307541 0.000000 41 H 4.121137 4.789278 4.304511 4.963469 2.483284 42 H 2.688631 7.010606 8.354364 10.281596 8.888925 43 H 3.389201 6.018419 7.597286 9.739709 9.131168 41 42 43 41 H 0.000000 42 H 6.539247 0.000000 43 H 6.773251 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397075 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3935932960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3488070037 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2799 1216. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3423 2628. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 5 cycles NFock= 5 Conv=0.82D-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 0.000000229 -0.000000095 -0.000000275 2 9 -0.000000486 0.000000442 0.000000191 3 9 -0.000000387 0.000000217 0.000000134 4 8 -0.000000048 0.000000198 -0.000000218 5 1 -0.000000052 0.000000180 -0.000000146 6 7 -0.000000390 0.000000709 -0.000000375 7 7 -0.000000422 0.000000624 -0.000000188 8 7 -0.000000276 0.000000501 -0.000000254 9 7 0.000000159 -0.000000211 0.000000066 10 7 0.000000711 -0.000001058 0.000000360 11 6 -0.000000489 0.000000728 -0.000000243 12 6 -0.000000265 0.000000549 -0.000000401 13 6 -0.000000178 0.000000347 -0.000000209 14 6 -0.000000132 0.000000185 -0.000000088 15 6 -0.000000281 0.000000368 0.000000044 16 6 -0.000000342 0.000000309 0.000000034 17 6 -0.000000462 0.000000378 0.000000175 18 6 -0.000000515 0.000000444 0.000000353 19 6 -0.000000481 0.000000189 0.000000374 20 6 -0.000000359 0.000000393 0.000000198 21 6 -0.000000045 0.000000072 -0.000000036 22 6 0.000000086 -0.000000083 -0.000000042 23 6 0.000000345 -0.000000240 -0.000000141 24 6 0.000000285 -0.000000337 0.000000014 25 6 0.000000397 -0.000000481 0.000000032 26 6 0.000000548 -0.000000583 -0.000000054 27 6 0.000000638 -0.000000797 0.000000032 28 6 0.000000564 -0.000000785 0.000000177 29 6 0.000000410 -0.000000642 0.000000247 30 6 0.000000328 -0.000000542 0.000000211 31 6 0.000000623 -0.000000908 0.000000365 32 1 -0.000000601 0.000000829 -0.000000208 33 1 -0.000000159 0.000000508 -0.000000467 34 1 -0.000000256 0.000000313 -0.000000052 35 1 -0.000000646 0.000000420 0.000000436 36 1 -0.000000108 0.000000069 0.000000104 37 1 0.000000460 -0.000000357 -0.000000250 38 1 0.000000596 -0.000000572 -0.000000155 39 1 0.000000739 -0.000000839 -0.000000004 40 1 0.000000352 -0.000000687 0.000000426 41 1 0.000000208 -0.000000426 0.000000281 42 1 -0.000000226 0.000000356 -0.000000126 43 1 -0.000000073 0.000000315 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001058 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000016 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 DE= 6.37D-12 DEPred=-2.30D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00259 0.00560 0.00676 0.01103 Eigenvalues --- 0.01308 0.01430 0.01518 0.01568 0.01794 Eigenvalues --- 0.01824 0.01839 0.01894 0.02018 0.02057 Eigenvalues --- 0.02062 0.02104 0.02123 0.02128 0.02165 Eigenvalues --- 0.02168 0.02183 0.02195 0.02200 0.02236 Eigenvalues --- 0.02294 0.02379 0.02417 0.02453 0.02467 Eigenvalues --- 0.02549 0.04015 0.04616 0.05415 0.05534 Eigenvalues --- 0.05712 0.06433 0.06544 0.07307 0.07361 Eigenvalues --- 0.08003 0.08403 0.09220 0.12288 0.12760 Eigenvalues --- 0.15360 0.15659 0.15850 0.15900 0.15974 Eigenvalues --- 0.16001 0.16002 0.16007 0.16033 0.16123 Eigenvalues --- 0.16144 0.16503 0.18995 0.21097 0.22039 Eigenvalues --- 0.22971 0.23184 0.23429 0.23635 0.23780 Eigenvalues --- 0.24012 0.24631 0.24736 0.24866 0.24988 Eigenvalues --- 0.25079 0.25370 0.25858 0.26066 0.26386 Eigenvalues --- 0.27015 0.29915 0.32578 0.33919 0.34407 Eigenvalues --- 0.34481 0.34910 0.35021 0.35260 0.35293 Eigenvalues --- 0.35311 0.35385 0.35445 0.35571 0.35739 Eigenvalues --- 0.35905 0.36076 0.36464 0.37511 0.40043 Eigenvalues --- 0.40910 0.41468 0.41709 0.41883 0.42356 Eigenvalues --- 0.43231 0.43920 0.44754 0.45165 0.45456 Eigenvalues --- 0.45933 0.46538 0.46607 0.46872 0.48432 Eigenvalues --- 0.48932 0.51466 0.52208 0.52404 0.53168 Eigenvalues --- 0.53667 0.54259 0.55030 0.56522 0.57057 Eigenvalues --- 0.60154 0.67433 1.26237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.00661908D-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: 0.87165 0.12835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 0.00000 -0.00000 -0.00000 -0.00000 3.35978 R2 3.18796 0.00000 0.00000 0.00000 0.00000 3.18796 R3 2.54926 -0.00000 -0.00000 -0.00000 -0.00000 2.54926 R4 2.59448 -0.00000 -0.00000 -0.00000 -0.00000 2.59448 R5 1.82733 -0.00000 -0.00000 -0.00000 -0.00000 1.82733 R6 2.66679 0.00000 -0.00000 -0.00000 -0.00000 2.66679 R7 2.56899 0.00000 -0.00000 0.00000 0.00000 2.56899 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55397 0.00000 0.00000 0.00000 0.00000 2.55397 R10 2.49484 -0.00000 -0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 0.00000 0.00000 0.00000 0.00000 2.54455 R12 2.71869 0.00000 0.00000 0.00000 0.00000 2.71869 R13 2.53558 0.00000 -0.00000 -0.00000 -0.00000 2.53558 R14 2.53002 0.00000 0.00000 0.00000 0.00000 2.53002 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04365 -0.00000 -0.00000 -0.00000 -0.00000 2.04365 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92755 0.00000 -0.00000 -0.00000 -0.00000 2.92755 R19 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R20 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R21 2.95236 0.00000 0.00000 0.00000 0.00000 2.95236 R22 2.78830 0.00000 -0.00000 -0.00000 -0.00000 2.78830 R23 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62425 -0.00000 -0.00000 0.00000 0.00000 2.62425 R26 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.64290 -0.00000 0.00000 0.00000 0.00000 2.64290 R28 2.61273 -0.00000 -0.00000 -0.00000 -0.00000 2.61273 R29 2.06032 0.00000 -0.00000 0.00000 0.00000 2.06032 R30 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R31 2.61250 0.00000 0.00000 0.00000 0.00000 2.61250 R32 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R33 2.65227 -0.00000 -0.00000 -0.00000 -0.00000 2.65227 R34 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R35 2.77678 -0.00000 -0.00000 -0.00000 -0.00000 2.77678 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65097 -0.00000 -0.00000 -0.00000 -0.00000 2.65097 R38 2.62054 0.00000 -0.00000 -0.00000 -0.00000 2.62054 R39 2.05034 -0.00000 0.00000 0.00000 0.00000 2.05034 R40 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R43 2.70201 0.00000 0.00000 0.00000 0.00000 2.70201 R44 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R45 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R46 2.04966 -0.00000 -0.00000 -0.00000 -0.00000 2.04966 A1 1.55099 -0.00000 0.00000 -0.00000 -0.00000 1.55099 A2 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90150 A3 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A4 1.78456 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2.10761 A60 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A61 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10171 A63 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A64 2.09960 -0.00000 -0.00000 -0.00000 -0.00000 2.09960 A65 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A66 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A67 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A68 2.09317 -0.00000 -0.00000 -0.00000 -0.00000 2.09317 A69 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A70 2.10501 0.00000 0.00000 0.00000 0.00000 2.10501 A71 2.07863 -0.00000 -0.00000 0.00000 0.00000 2.07863 A72 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A73 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A74 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D1 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D2 3.07723 0.00000 0.00000 0.00000 0.00000 3.07723 D3 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D4 3.12785 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00129 D96 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D97 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D98 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D99 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D100 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D101 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D102 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D103 0.00109 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D104 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D105 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13901 D106 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.698477D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7779 -DE/DX = 0.0 ! ! R2 R(1,23) 1.687 -DE/DX = 0.0 ! ! R3 R(2,17) 1.349 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3729 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4112 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3202 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3465 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4387 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3418 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3388 -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) 1.5492 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0877 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5623 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4755 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3986 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3826 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0903 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3685 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3825 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4035 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0822 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4694 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4028 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3867 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3858 -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) 88.8652 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.948 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3937 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2479 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8235 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8633 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.8448 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0662 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2348 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2338 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5294 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2936 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1681 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5383 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6038 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7528 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8528 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5076 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.26 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8642 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7579 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9699 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3055 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2019 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.4314 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.1992 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4693 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7465 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5088 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8681 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2208 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.8051 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4089 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.804 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7305 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.6533 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.3557 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9295 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.7926 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.6566 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0642 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.2096 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.3219 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3159 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.362 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7454 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.77 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4033 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7583 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4232 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8125 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5602 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1702 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2649 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5553 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.13 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3145 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5594 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7573 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6802 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6293 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4192 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9511 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2982 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8043 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8974 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5899 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9299 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4801 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6082 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0968 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2949 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9939 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9923 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4296 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.3122 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0364 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.2128 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.0111 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.7805 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.8924 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2066 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6912 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6382 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3371 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.684 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.496 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2947 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1994 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.877 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0997 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.9504 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.0263 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.3682 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.519 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.1837 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9392 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1737 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5089 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7169 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1859 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7022 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9607 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1938 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.9001 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.1346 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5702 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.3359 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.8986 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2102 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3041 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.4614 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8277 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.7085 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7265 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1544 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.4212 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.698 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.8281 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.3902 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.3542 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.4276 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 131.2152 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.0031 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.5905 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.6207 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5115 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.6998 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.2386 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.2046 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.699 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.267 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7383 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0018 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.396 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3441 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9113 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8555 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8663 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.367 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1266 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9725 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.4772 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4176 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8464 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.6745 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.939 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5401 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3687 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5835 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.7324 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4824 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -171.9655 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.8973 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.8605 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -171.2767 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8892 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.7679 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2482 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.0947 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9034 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0093 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2306 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8753 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0974 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8724 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.259 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5161 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0737 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9692 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7023 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1931 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0912 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9939 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9865 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0986 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0624 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9552 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8521 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183033 5.332301 7.762279 2 9 0 -0.081033 7.400497 1.262632 3 9 0 2.967883 10.137859 4.855694 4 8 0 2.681917 5.906274 5.076470 5 1 0 1.732836 5.731045 5.016496 6 7 0 4.848320 6.197370 1.561219 7 7 0 4.819114 8.211745 2.592160 8 7 0 4.677726 7.213307 3.491989 9 7 0 1.863663 7.713511 8.779075 10 7 0 -0.056355 9.157315 15.988248 11 6 0 4.920947 7.550636 1.453946 12 6 0 4.686151 6.024377 2.859939 13 6 0 4.392641 7.499158 4.872850 14 6 0 2.885585 7.299502 5.171031 15 6 0 2.044304 8.086166 4.115452 16 6 0 1.299608 7.381344 3.166391 17 6 0 0.630831 8.090632 2.177396 18 6 0 0.633980 9.488822 2.145216 19 6 0 1.406399 10.171431 3.066619 20 6 0 2.111483 9.475978 4.011034 21 6 0 2.524085 7.829409 6.499801 22 6 0 2.179358 7.104959 7.625667 23 6 0 1.766360 5.490337 9.389350 24 6 0 1.640738 6.836565 9.765855 25 6 0 1.280158 7.311835 11.108713 26 6 0 1.202690 6.435994 12.200737 27 6 0 0.858151 6.906530 13.458877 28 6 0 0.587395 8.270176 13.638620 29 6 0 0.665337 9.156012 12.554027 30 6 0 1.010206 8.674950 11.301033 31 6 0 0.232439 8.759493 14.934388 32 1 0 5.060594 8.063908 0.512357 33 1 0 4.572322 5.087346 3.383949 34 1 0 1.274750 6.298406 3.139630 35 1 0 -0.009551 9.991604 1.422878 36 1 0 2.527834 8.906970 6.623816 37 1 0 1.615946 4.612606 10.004278 38 1 0 1.420934 5.379883 12.081552 39 1 0 0.800895 6.227126 14.302733 40 1 0 0.454634 10.210348 12.699936 41 1 0 1.073168 9.349711 10.454181 42 1 0 4.686167 8.528554 5.065889 43 1 0 4.961354 6.824009 5.516594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186712 0.000000 3 F 5.670769 5.449691 0.000000 4 O 2.791397 4.940845 4.246978 0.000000 5 H 2.810871 4.490956 4.579433 0.966983 0.000000 6 N 6.804796 5.082833 5.469649 4.139448 4.675751 7 N 6.478446 5.141713 3.501508 4.006820 4.642887 8 N 5.291224 5.258409 3.651884 2.863943 3.632300 9 N 2.608838 7.770246 4.742329 4.200586 4.254913 10 N 9.344097 14.830063 11.577618 11.710435 11.632706 11 C 7.225804 5.007889 4.698944 4.565070 5.115343 12 C 5.547747 5.212594 4.884282 2.990637 3.668631 13 C 4.233962 5.749537 2.998828 2.346342 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571910 3.622952 2.368628 2.466178 2.540765 16 C 5.108934 2.351772 3.638029 2.781189 2.516757 17 C 6.419395 1.349010 4.101979 4.169293 3.852604 18 C 7.157347 2.377246 3.635250 5.061713 4.855164 19 C 6.787456 3.625589 2.374900 4.884466 4.860618 20 C 5.589903 4.082702 1.372938 3.768731 3.896005 21 C 2.818815 5.865027 2.868621 2.397755 2.688755 22 C 1.777918 6.759063 4.182464 2.861436 2.982414 23 C 1.686995 8.550153 6.602814 4.428564 4.379602 24 C 2.563438 8.694097 6.063790 4.892834 4.877199 25 C 3.991537 9.940122 7.066476 6.350471 6.310224 26 C 4.677513 11.055332 8.412454 7.295471 7.238185 27 C 6.056793 12.242322 9.429062 8.636629 8.568583 28 C 6.760810 12.424500 9.289497 9.126086 9.060917 29 C 6.315458 11.451397 8.095065 8.398883 8.347713 30 C 5.007156 10.177648 6.893113 7.014654 6.977404 31 C 8.184718 13.742709 10.533880 10.550798 10.477942 32 H 8.264588 5.238259 5.248360 5.580737 6.066589 33 H 4.993844 5.612875 5.499812 2.666253 3.338000 34 H 4.809077 2.564346 4.533539 2.425951 2.013546 35 H 8.167284 2.597041 4.546507 6.105952 5.839723 36 H 3.767392 6.149629 2.198860 3.379673 3.647190 37 H 2.422005 9.331048 7.672293 5.205109 5.112977 38 H 4.386249 11.108007 8.788880 7.137110 7.080650 39 H 6.744521 13.122455 10.451614 9.421524 9.346058 40 H 7.152843 11.789577 8.237343 9.033442 8.985166 41 H 4.961625 9.466583 5.962733 6.585218 6.564931 42 H 4.873627 6.201893 2.363587 3.300528 4.068251 43 H 3.871352 6.622250 3.923304 2.496354 3.444997 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956400 6.874653 6.010194 0.000000 10 N 15.522766 14.287039 13.503598 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939208 15.446711 12 C 1.320190 2.207706 1.346518 6.771689 14.305913 13 C 3.587367 2.427181 1.438667 4.658355 12.086981 14 C 4.254147 3.349821 2.457312 3.772758 11.363039 15 C 4.237235 3.167927 2.843501 4.681974 12.104685 16 C 4.070839 3.661452 3.397931 5.650727 13.015096 17 C 4.663832 4.210512 4.344562 6.726385 13.869018 18 C 5.379161 4.398412 4.831527 6.976527 13.864197 19 C 5.468657 3.963850 4.430917 6.235592 13.043641 20 C 4.923530 3.307984 3.460447 5.089393 12.175989 21 C 5.696948 4.547857 3.750291 2.375853 9.922329 22 C 6.687646 5.790465 4.831240 1.341770 8.896253 23 C 8.442630 7.932664 6.798790 2.307468 7.766239 24 C 8.832509 7.965871 6.980446 1.338830 6.854500 25 C 10.253217 9.266377 8.340723 2.434962 5.385343 26 C 11.249307 10.419049 9.408634 3.711699 4.830737 27 C 12.568955 11.639517 10.678114 4.854155 3.507145 28 C 12.973651 11.829418 10.990991 5.055088 2.592717 29 C 12.128179 10.834403 10.099203 4.215098 3.509233 30 C 10.757951 9.516660 8.750330 2.830729 4.831170 31 C 14.377499 13.178324 12.372541 6.453127 1.162878 32 H 2.151543 2.098988 3.122230 8.870275 16.336521 33 H 2.151900 3.232600 2.131312 6.583385 14.030596 34 H 3.907940 4.064863 3.541391 5.844030 13.229973 35 H 6.165571 5.277416 5.828441 7.925419 14.589318 36 H 6.193260 4.689089 4.159191 2.551589 9.717679 37 H 9.178506 8.840452 7.651670 3.343367 7.697977 38 H 11.094714 10.469749 9.367429 4.067946 5.631487 39 H 13.368946 12.538833 11.527123 5.818043 3.487383 40 H 12.628519 11.189739 10.564235 4.857233 3.490413 41 H 10.162372 8.782850 8.125834 2.471439 5.651436 42 H 4.212295 2.497475 2.051124 4.734826 11.924126 43 H 4.006301 3.240117 2.081111 4.585923 11.843870 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245291 3.195172 1.549191 0.000000 15 C 3.955437 3.578636 2.536320 1.562319 0.000000 16 C 4.009392 3.661140 3.534507 2.557461 1.397163 17 C 4.384070 4.602270 4.665462 3.830360 2.398747 18 C 4.755261 5.378968 5.052354 4.361010 2.799694 19 C 4.671331 5.291270 4.395584 3.855453 2.419773 20 C 4.258959 4.457295 3.139145 2.584933 1.395347 21 C 5.593149 4.602310 2.499507 1.475504 2.445656 22 C 6.767945 5.492161 3.554155 2.561609 3.647275 23 C 8.784469 7.172418 5.597453 4.724400 5.884690 24 C 8.964235 7.591170 5.652743 4.782924 5.800985 25 C 10.321187 9.016685 6.971989 6.150904 7.077373 26 C 11.426346 9.977697 8.062508 7.279735 8.294771 27 C 12.690136 11.303506 9.303960 8.541270 9.492001 28 C 12.952362 11.748334 9.587131 8.827453 9.635723 29 C 11.995801 10.952142 8.697036 7.929991 8.617173 30 C 10.654722 9.580719 7.358321 6.556358 7.283447 31 C 14.323609 13.157078 10.960395 10.222225 10.990250 32 H 1.081453 3.132258 4.447360 5.197907 4.699021 33 H 3.148690 1.079616 2.840061 3.306414 3.989848 34 H 4.207656 3.433799 3.763922 2.779132 2.177276 35 H 5.501737 6.312975 6.123226 5.447741 3.885739 36 H 5.856124 5.209072 2.919815 2.196024 2.683171 37 H 9.626175 7.903217 6.509514 5.673770 6.850356 38 H 11.397731 9.803833 8.080084 7.320207 8.436309 39 H 13.557944 12.086102 10.170615 9.427826 10.429899 40 H 12.389283 11.500158 9.171790 8.430122 8.985131 41 H 9.952201 9.043450 6.752385 5.949780 6.535988 42 H 3.749344 3.337232 1.087694 2.182595 2.842266 43 H 4.127315 2.788003 1.092550 2.157388 3.473531 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392060 1.382595 0.000000 20 C 2.400011 2.733815 2.380011 1.368472 0.000000 21 C 3.579348 4.726081 5.028773 4.303606 3.012539 22 C 4.553625 5.749187 6.173033 5.548481 4.323415 23 C 6.520658 7.750048 8.351505 7.875223 6.703039 24 C 6.630693 7.757404 8.131554 7.487056 6.348706 25 C 7.942651 8.988692 9.246680 8.536305 7.466704 26 C 9.084190 10.175079 10.524101 9.870517 8.782861 27 C 10.312885 11.345730 11.606782 10.906840 9.870898 28 C 10.533985 11.462712 11.557923 10.772777 9.821772 29 C 9.574939 10.431237 10.414177 9.570327 8.670435 30 C 8.241940 9.150198 9.199615 8.378663 7.416100 31 C 11.896382 12.780726 12.816242 12.008984 11.106927 32 H 4.653473 4.732428 4.928643 4.931435 4.788731 33 H 4.002551 5.100083 6.034732 5.997640 5.070410 34 H 1.083554 2.133682 3.402675 3.875950 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385735 36 H 3.973645 4.902620 4.897253 3.938290 2.706242 37 H 7.383948 8.621323 9.300892 8.892444 7.734140 38 H 9.137870 10.298774 10.781162 10.209219 9.076790 39 H 11.207099 12.268879 12.588556 11.923692 10.871603 40 H 9.980267 10.735367 10.580873 9.680298 8.875893 41 H 7.552326 8.383682 8.321727 7.440587 6.527495 42 H 4.048823 4.998092 5.086518 4.177679 2.939274 43 H 4.386623 5.613200 6.098654 5.463087 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603189 2.551560 1.469410 0.000000 26 C 6.015677 4.725745 3.019253 2.506191 1.402004 27 C 7.214969 5.984254 4.403578 3.775678 2.421906 28 C 7.409978 6.328323 5.212845 4.261816 2.792626 29 C 6.470585 5.548676 4.966347 3.755681 2.422380 30 C 5.104762 4.164145 3.790523 2.476692 1.402834 31 C 8.789707 7.742440 6.617231 5.691633 4.222465 32 H 6.506793 7.734358 9.812047 9.941279 11.275641 33 H 4.628468 5.271547 6.640833 7.237588 8.686695 34 H 3.898149 4.646868 6.320890 6.658110 8.033266 35 H 6.072030 7.183219 9.320940 9.070997 10.132123 36 H 1.084680 2.091025 4.461099 3.865996 4.920920 37 H 4.842923 3.490995 1.082208 2.236840 2.935706 38 H 6.194600 4.837975 2.716518 2.744574 2.167642 39 H 8.149997 6.874152 5.061257 4.654032 3.407059 40 H 6.956520 6.194055 5.912623 4.625806 3.408058 41 H 4.478124 3.776646 4.063145 2.666802 2.150394 42 H 2.686914 3.855279 6.037247 5.850398 7.042516 43 H 2.813860 3.502374 5.194700 5.392854 6.712747 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409755 1.385766 0.000000 31 C 3.716568 2.449922 1.429840 2.451683 3.716630 32 H 12.415787 13.660616 13.869060 12.865178 11.540128 33 H 9.534622 10.890760 11.452873 10.766099 9.393604 34 H 9.062439 10.345541 10.704631 9.857392 8.504496 35 H 11.413770 12.455354 12.350870 11.182851 10.017556 36 H 6.242098 7.314893 7.306044 6.220797 4.922742 37 H 2.884433 4.215518 5.257772 5.295981 4.307103 38 H 1.084991 2.131760 3.387188 3.879860 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878603 3.397355 2.147835 1.084631 42 H 8.210937 9.366264 9.505704 8.522499 7.239554 43 H 7.678274 8.939963 9.337570 8.568516 7.245501 31 32 33 34 35 31 C 0.000000 32 H 15.224648 0.000000 33 H 12.873689 4.164658 0.000000 34 H 12.093787 4.934793 3.521412 0.000000 35 H 13.569729 5.500130 6.992217 4.270407 0.000000 36 H 8.623004 6.669000 5.409824 4.529280 5.887657 37 H 6.589138 10.671161 7.265968 7.076845 10.257499 38 H 4.579624 12.421650 9.255545 8.990163 11.701350 39 H 2.671144 14.549684 11.607868 11.173384 13.443169 40 H 2.673411 13.204513 11.401233 10.362208 11.288727 41 H 4.596459 10.788546 8.966605 7.928036 9.118593 42 H 10.829418 4.592466 3.831944 4.507971 6.120606 43 H 10.714643 5.156509 2.777682 4.417836 7.176494 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591848 2.223018 0.000000 39 H 8.314425 4.663443 2.456810 0.000000 40 H 6.551045 6.320596 4.964829 4.307541 0.000000 41 H 4.121137 4.789278 4.304511 4.963469 2.483284 42 H 2.688631 7.010606 8.354364 10.281596 8.888925 43 H 3.389201 6.018419 7.597286 9.739709 9.131168 41 42 43 41 H 0.000000 42 H 6.539247 0.000000 43 H 6.773251 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397075 0.0578299 0.0550027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04304 -24.75539 -24.75233 -19.23733 -14.46736 Alpha occ. eigenvalues -- -14.40935 -14.39858 -14.38378 -14.36710 -10.32598 Alpha occ. eigenvalues -- -10.31560 -10.29908 -10.29495 -10.29247 -10.29163 Alpha occ. eigenvalues -- -10.27994 -10.27962 -10.27571 -10.27393 -10.26860 Alpha occ. eigenvalues -- -10.26116 -10.25947 -10.25214 -10.25046 -10.24946 Alpha occ. eigenvalues -- -10.24651 -10.24165 -10.22877 -10.22115 -10.19851 Alpha occ. eigenvalues -- -8.05815 -6.00438 -6.00068 -5.99873 -1.24151 Alpha occ. eigenvalues -- -1.23244 -1.11231 -1.09535 -1.02489 -0.93886 Alpha occ. eigenvalues -- -0.93413 -0.90894 -0.88950 -0.87091 -0.85902 Alpha occ. eigenvalues -- -0.85636 -0.82680 -0.79411 -0.79274 -0.76561 Alpha occ. eigenvalues -- -0.75629 -0.73812 -0.68907 -0.67841 -0.65207 Alpha occ. eigenvalues -- -0.64928 -0.63314 -0.62487 -0.61892 -0.60860 Alpha occ. eigenvalues -- -0.59505 -0.58334 -0.56572 -0.56085 -0.54659 Alpha occ. eigenvalues -- -0.53896 -0.52996 -0.51764 -0.50963 -0.50810 Alpha occ. eigenvalues -- -0.49325 -0.48343 -0.47573 -0.47280 -0.46853 Alpha occ. eigenvalues -- -0.46707 -0.45661 -0.45407 -0.44815 -0.44481 Alpha occ. eigenvalues -- -0.43800 -0.43525 -0.43015 -0.42581 -0.42373 Alpha occ. eigenvalues -- -0.41911 -0.40015 -0.39767 -0.38518 -0.38430 Alpha occ. eigenvalues -- -0.38220 -0.37695 -0.36985 -0.35859 -0.35256 Alpha occ. eigenvalues -- -0.34504 -0.33614 -0.33466 -0.32545 -0.32090 Alpha occ. eigenvalues -- -0.30468 -0.29433 -0.29031 -0.27960 -0.26923 Alpha occ. eigenvalues -- -0.26497 -0.24232 -0.19368 Alpha virt. eigenvalues -- -0.15843 -0.07759 -0.02901 -0.01855 -0.00276 Alpha virt. eigenvalues -- 0.00414 0.00768 0.01197 0.02698 0.03234 Alpha virt. eigenvalues -- 0.05171 0.06470 0.08502 0.09683 0.10259 Alpha virt. eigenvalues -- 0.10761 0.11840 0.12618 0.13739 0.14169 Alpha virt. eigenvalues -- 0.14917 0.15243 0.15690 0.16391 0.16900 Alpha virt. eigenvalues -- 0.17219 0.17540 0.17681 0.18381 0.19145 Alpha virt. eigenvalues -- 0.19746 0.20284 0.20688 0.21948 0.22212 Alpha virt. eigenvalues -- 0.23066 0.23841 0.24752 0.25567 0.26728 Alpha virt. eigenvalues -- 0.27159 0.28527 0.29280 0.29959 0.30454 Alpha virt. eigenvalues -- 0.32169 0.32606 0.34151 0.34728 0.35243 Alpha virt. eigenvalues -- 0.36066 0.37096 0.38347 0.39797 0.40064 Alpha virt. eigenvalues -- 0.41104 0.43216 0.44378 0.45165 0.46502 Alpha virt. eigenvalues -- 0.47436 0.48486 0.49222 0.49577 0.50022 Alpha virt. eigenvalues -- 0.50489 0.51338 0.52288 0.53019 0.53181 Alpha virt. eigenvalues -- 0.53645 0.53897 0.54636 0.54868 0.55646 Alpha virt. eigenvalues -- 0.55941 0.56431 0.57045 0.57611 0.57790 Alpha virt. eigenvalues -- 0.58629 0.59154 0.59379 0.59672 0.60042 Alpha virt. eigenvalues -- 0.61023 0.61349 0.61938 0.62256 0.62555 Alpha virt. eigenvalues -- 0.63856 0.64257 0.64995 0.65524 0.66188 Alpha virt. eigenvalues -- 0.66433 0.66734 0.66929 0.67318 0.68128 Alpha virt. eigenvalues -- 0.70323 0.70347 0.70976 0.71283 0.72324 Alpha virt. eigenvalues -- 0.72450 0.72729 0.73677 0.74861 0.75863 Alpha virt. eigenvalues -- 0.76573 0.76924 0.77352 0.77591 0.78442 Alpha virt. eigenvalues -- 0.78753 0.79000 0.79770 0.80101 0.80732 Alpha virt. eigenvalues -- 0.82203 0.82307 0.83109 0.83437 0.83833 Alpha virt. eigenvalues -- 0.84072 0.84788 0.85671 0.86318 0.86486 Alpha virt. eigenvalues -- 0.86797 0.87618 0.88161 0.88396 0.88949 Alpha virt. eigenvalues -- 0.89915 0.90048 0.90585 0.91558 0.92445 Alpha virt. eigenvalues -- 0.92701 0.93694 0.94381 0.95118 0.96246 Alpha virt. eigenvalues -- 0.97753 0.98619 0.98903 1.00227 1.01352 Alpha virt. eigenvalues -- 1.01952 1.02577 1.04142 1.05359 1.06319 Alpha virt. eigenvalues -- 1.07321 1.09925 1.10455 1.11057 1.12731 Alpha virt. eigenvalues -- 1.13453 1.15225 1.16279 1.16517 1.18063 Alpha virt. eigenvalues -- 1.19293 1.21257 1.21334 1.22433 1.22555 Alpha virt. eigenvalues -- 1.23197 1.24146 1.24951 1.25400 1.27017 Alpha virt. eigenvalues -- 1.27321 1.29322 1.29797 1.30331 1.31422 Alpha virt. eigenvalues -- 1.31724 1.33024 1.34888 1.35250 1.35418 Alpha virt. eigenvalues -- 1.36192 1.36583 1.37123 1.37642 1.38363 Alpha virt. eigenvalues -- 1.38982 1.40018 1.41024 1.41973 1.42810 Alpha virt. eigenvalues -- 1.43612 1.43907 1.45636 1.46715 1.47015 Alpha virt. eigenvalues -- 1.47481 1.48633 1.49693 1.49728 1.50281 Alpha virt. eigenvalues -- 1.51539 1.51976 1.53434 1.53806 1.56513 Alpha virt. eigenvalues -- 1.57872 1.58913 1.61758 1.62930 1.63996 Alpha virt. eigenvalues -- 1.66253 1.66615 1.68398 1.70083 1.71764 Alpha virt. eigenvalues -- 1.72559 1.74386 1.75761 1.76150 1.77067 Alpha virt. eigenvalues -- 1.77659 1.78075 1.79104 1.79677 1.80591 Alpha virt. eigenvalues -- 1.81535 1.82008 1.82993 1.83541 1.84647 Alpha virt. eigenvalues -- 1.85145 1.87144 1.87894 1.88390 1.88604 Alpha virt. eigenvalues -- 1.89442 1.90887 1.91279 1.91765 1.91975 Alpha virt. eigenvalues -- 1.92812 1.92880 1.94808 1.95415 1.95804 Alpha virt. eigenvalues -- 1.95993 1.96730 1.97078 1.98137 1.99437 Alpha virt. eigenvalues -- 2.00060 2.01004 2.02234 2.02741 2.03115 Alpha virt. eigenvalues -- 2.04570 2.05606 2.05720 2.06451 2.06932 Alpha virt. eigenvalues -- 2.08268 2.09224 2.10213 2.10644 2.10931 Alpha virt. eigenvalues -- 2.12555 2.13486 2.14680 2.16185 2.17075 Alpha virt. eigenvalues -- 2.19030 2.20039 2.21842 2.22649 2.24287 Alpha virt. eigenvalues -- 2.24582 2.25518 2.26384 2.27388 2.27729 Alpha virt. eigenvalues -- 2.28473 2.30344 2.30509 2.30786 2.31539 Alpha virt. eigenvalues -- 2.32094 2.32885 2.34534 2.35894 2.36896 Alpha virt. eigenvalues -- 2.37510 2.38789 2.38895 2.39361 2.40111 Alpha virt. eigenvalues -- 2.41898 2.42771 2.43650 2.43928 2.44922 Alpha virt. eigenvalues -- 2.47057 2.47237 2.48123 2.49233 2.49623 Alpha virt. eigenvalues -- 2.50158 2.51076 2.51650 2.52652 2.52818 Alpha virt. eigenvalues -- 2.54512 2.55502 2.56898 2.58193 2.59591 Alpha virt. eigenvalues -- 2.59781 2.60632 2.61406 2.62604 2.63465 Alpha virt. eigenvalues -- 2.63702 2.63963 2.64382 2.65546 2.66304 Alpha virt. eigenvalues -- 2.67376 2.67701 2.69602 2.70515 2.70873 Alpha virt. eigenvalues -- 2.71987 2.74342 2.76457 2.76979 2.78179 Alpha virt. eigenvalues -- 2.80296 2.82008 2.82429 2.82919 2.83182 Alpha virt. eigenvalues -- 2.84777 2.87482 2.88976 2.90665 2.93828 Alpha virt. eigenvalues -- 2.95250 2.96307 2.97460 2.98729 3.04437 Alpha virt. eigenvalues -- 3.04693 3.06865 3.07331 3.09168 3.12867 Alpha virt. eigenvalues -- 3.14688 3.16517 3.18437 3.19029 3.21363 Alpha virt. eigenvalues -- 3.25180 3.26422 3.30411 3.33138 3.35868 Alpha virt. eigenvalues -- 3.38826 3.41257 3.41976 3.44103 3.44772 Alpha virt. eigenvalues -- 3.48828 3.51517 3.51894 3.57545 3.67819 Alpha virt. eigenvalues -- 3.81594 3.83580 3.94907 4.04063 4.05037 Alpha virt. eigenvalues -- 4.05982 4.10514 4.12394 4.13261 4.15377 Alpha virt. eigenvalues -- 4.16108 4.17908 4.18885 4.23220 4.25976 Alpha virt. eigenvalues -- 4.29271 4.33623 4.34633 4.40037 4.42243 Alpha virt. eigenvalues -- 4.42828 4.43764 4.47984 4.53081 4.62778 Alpha virt. eigenvalues -- 4.65865 4.71304 4.79309 4.90687 5.22160 Alpha virt. eigenvalues -- 5.49758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.208827 -0.000000 -0.000003 0.022831 -0.001073 0.000000 2 F -0.000000 9.108997 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.150071 0.000009 0.000001 -0.000000 4 O 0.022831 0.000000 0.000009 8.206638 0.289548 -0.000064 5 H -0.001073 0.000000 0.000001 0.289548 0.375399 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000005 6.775676 7 N -0.000000 0.000000 -0.000042 0.000155 0.000003 -0.067840 8 N -0.000026 0.000000 -0.000485 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-0.006948 -0.010006 -0.000165 -0.000157 -0.011094 0.000000 25 C -0.004539 -0.035148 0.002576 0.002729 -0.038722 0.000000 26 C 0.002298 0.374036 -0.027103 0.000453 0.004209 0.000000 27 C 0.000072 -0.029347 0.380046 0.003755 0.000437 -0.000000 28 C 0.000001 0.003284 -0.038119 -0.038986 0.003395 0.000000 29 C 0.000001 0.000498 0.003671 0.380663 -0.032096 -0.000000 30 C -0.000160 0.004139 0.000523 -0.027222 0.378105 -0.000000 31 C 0.000000 -0.000196 -0.005188 -0.005329 -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 -0.000088 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 0.000071 0.000397 37 H 0.436458 0.002362 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002362 0.524686 -0.004029 0.000014 -0.000124 0.000000 39 H -0.000002 -0.004029 0.507840 -0.000123 0.000014 0.000000 40 H 0.000000 0.000014 -0.000123 0.508557 -0.003941 0.000000 41 H -0.000008 -0.000124 0.000014 -0.003941 0.508969 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485411 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016914 43 1 S 0.001019 2 F -0.000000 3 F 0.000144 4 O -0.001507 5 H -0.000274 6 N 0.000081 7 N 0.002544 8 N -0.035487 9 N -0.000021 10 N 0.000000 11 C -0.000231 12 C -0.000809 13 C 0.385629 14 C -0.039218 15 C 0.005836 16 C 0.000029 17 C -0.000001 18 C -0.000000 19 C -0.000000 20 C 0.000022 21 C -0.002275 22 C 0.001114 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 0.000999 34 H -0.000009 35 H -0.000000 36 H 0.000071 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016914 43 H 0.501549 Mulliken charges: 1 1 S 0.432059 2 F -0.305690 3 F -0.317836 4 O -0.565419 5 H 0.357063 6 N -0.517166 7 N -0.283401 8 N -0.297655 9 N -0.496178 10 N -0.527990 11 C 0.188026 12 C 0.282589 13 C -0.072399 14 C 0.143919 15 C -0.011036 16 C -0.232063 17 C 0.348078 18 C -0.236070 19 C -0.189234 20 C 0.302278 21 C -0.070643 22 C 0.048350 23 C -0.350368 24 C 0.289042 25 C 0.054717 26 C -0.151350 27 C -0.114246 28 C 0.046707 29 C -0.108418 30 C -0.133885 31 C 0.285873 32 H 0.165251 33 H 0.189663 34 H 0.157901 35 H 0.148349 36 H 0.216045 37 H 0.230003 38 H 0.165553 39 H 0.179520 40 H 0.179070 41 H 0.175704 42 H 0.197579 43 H 0.197709 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.432059 2 F -0.305690 3 F -0.317836 4 O -0.208355 6 N -0.517166 7 N -0.283401 8 N -0.297655 9 N -0.496178 10 N -0.527990 11 C 0.353277 12 C 0.472251 13 C 0.322888 14 C 0.143919 15 C -0.011036 16 C -0.074162 17 C 0.348078 18 C -0.087721 19 C -0.189234 20 C 0.302278 21 C 0.145402 22 C 0.048350 23 C -0.120365 24 C 0.289042 25 C 0.054717 26 C 0.014203 27 C 0.065273 28 C 0.046707 29 C 0.070652 30 C 0.041819 31 C 0.285873 Electronic spatial extent (au): = 101923.8120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3651 Y= -9.9278 Z= 7.1955 Tot= 12.2666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.3772 YY= -324.1209 ZZ= -171.1029 XY= -11.6208 XZ= 39.5774 YZ= -32.7074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1565 YY= -98.5872 ZZ= 54.4307 XY= -11.6208 XZ= 39.5774 YZ= -32.7074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.3815 YYY= -5750.1646 ZZZ= -5034.4561 XYY= -579.0480 XXY= -1400.0620 XXZ= -1146.7974 XZZ= 81.1941 YZZ= -2242.0508 YYZ= -2025.8089 XYZ= 186.3168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7438.8676 YYYY= -82028.5661 ZZZZ= -109223.9004 XXXY= -8371.8417 XXXZ= -5464.7149 YYYX= -10857.5166 YYYZ= -37900.2341 ZZZX= -806.1982 ZZZY= -50885.8735 XXYY= -12447.3345 XXZZ= -12382.9370 YYZZ= -35243.3698 XXYZ= -9008.2260 YYXZ= -1188.5187 ZZXY= -65.4543 N-N= 2.815348807004D+03 E-N=-9.735708987056D+03 KE= 1.741025542150D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\04-Apr-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,2.1830325 306,5.3323007751,7.7622786238\F,-0.0810331136,7.400497251,1.2626322421 \F,2.9678832788,10.1378588945,4.8556936555\O,2.6819166383,5.9062744593 ,5.0764703118\H,1.7328357468,5.7310449938,5.0164964255\N,4.8483199692, 6.1973696925,1.5612188315\N,4.8191140551,8.2117453046,2.5921596697\N,4 .6777263141,7.2133067125,3.4919891468\N,1.8636627836,7.7135113047,8.77 90747144\N,-0.0563551395,9.1573146625,15.9882475686\C,4.9209473445,7.5 506356665,1.4539459225\C,4.6861507902,6.0243771952,2.8599394854\C,4.39 26413593,7.4991581261,4.8728504308\C,2.8855851939,7.2995016172,5.17103 14782\C,2.0443042876,8.086165872,4.1154520895\C,1.2996082226,7.3813443 689,3.1663906771\C,0.6308311219,8.090631595,2.1773955987\C,0.633979988 1,9.4888220246,2.1452164149\C,1.4063987558,10.1714307652,3.0666191771\ C,2.1114827971,9.4759781275,4.0110338562\C,2.5240852223,7.8294093411,6 .4998011627\C,2.17935834,7.1049590571,7.6256674041\C,1.7663597343,5.49 03370827,9.3893498142\C,1.6407378649,6.8365649978,9.7658554528\C,1.280 1583525,7.3118353099,11.1087134418\C,1.2026899038,6.4359936896,12.2007 373978\C,0.8581509776,6.9065304859,13.4588765863\C,0.5873953464,8.2701 756651,13.6386195622\C,0.6653369375,9.1560117929,12.5540267126\C,1.010 2059815,8.6749501301,11.3010331491\C,0.2324392471,8.7594928412,14.9343 880179\H,5.060594469,8.0639084655,0.5123567497\H,4.5723222622,5.087346 3229,3.3839492212\H,1.2747498644,6.2984056531,3.1396297107\H,-0.009551 0266,9.991603893,1.4228782143\H,2.5278338195,8.9069696646,6.6238157077 \H,1.6159460693,4.6126060617,10.0042783528\H,1.4209344946,5.3798827927 ,12.0815521483\H,0.8008946254,6.2271259514,14.3027332865\H,0.454634002 7,10.2103479704,12.6999363875\H,1.0731678459,9.3497109367,10.454181115 6\H,4.6861673034,8.5285540263,5.0658890508\H,4.961354438,6.8240094593, 5.5165940333\\Version=ES64L-G16RevA.03\HF=-1753.5881054\RMSD=8.151e-10 \RMSF=3.999e-07\Dipole=0.1436545,-3.9058976,2.8309309\Quadrupole=32.82 92651,-73.2971885,40.4679234,-8.6397783,29.4248201,-24.3171281\PG=C01 [X(C21H13F2N5O1S1)]\\@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 6 hours 11 minutes 28.1 seconds. Elapsed time: 0 days 1 hours 33 minutes 45.5 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 05:17:22 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-7406.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1830325306,5.3323007751,7.7622786238 F,0,-0.0810331136,7.400497251,1.2626322421 F,0,2.9678832788,10.1378588945,4.8556936555 O,0,2.6819166383,5.9062744593,5.0764703118 H,0,1.7328357468,5.7310449938,5.0164964255 N,0,4.8483199692,6.1973696925,1.5612188315 N,0,4.8191140551,8.2117453046,2.5921596697 N,0,4.6777263141,7.2133067125,3.4919891468 N,0,1.8636627836,7.7135113047,8.7790747144 N,0,-0.0563551395,9.1573146625,15.9882475686 C,0,4.9209473445,7.5506356665,1.4539459225 C,0,4.6861507902,6.0243771952,2.8599394854 C,0,4.3926413593,7.4991581261,4.8728504308 C,0,2.8855851939,7.2995016172,5.1710314782 C,0,2.0443042876,8.086165872,4.1154520895 C,0,1.2996082226,7.3813443689,3.1663906771 C,0,0.6308311219,8.090631595,2.1773955987 C,0,0.6339799881,9.4888220246,2.1452164149 C,0,1.4063987558,10.1714307652,3.0666191771 C,0,2.1114827971,9.4759781275,4.0110338562 C,0,2.5240852223,7.8294093411,6.4998011627 C,0,2.17935834,7.1049590571,7.6256674041 C,0,1.7663597343,5.4903370827,9.3893498142 C,0,1.6407378649,6.8365649978,9.7658554528 C,0,1.2801583525,7.3118353099,11.1087134418 C,0,1.2026899038,6.4359936896,12.2007373978 C,0,0.8581509776,6.9065304859,13.4588765863 C,0,0.5873953464,8.2701756651,13.6386195622 C,0,0.6653369375,9.1560117929,12.5540267126 C,0,1.0102059815,8.6749501301,11.3010331491 C,0,0.2324392471,8.7594928412,14.9343880179 H,0,5.060594469,8.0639084655,0.5123567497 H,0,4.5723222622,5.0873463229,3.3839492212 H,0,1.2747498644,6.2984056531,3.1396297107 H,0,-0.0095510266,9.991603893,1.4228782143 H,0,2.5278338195,8.9069696646,6.6238157077 H,0,1.6159460693,4.6126060617,10.0042783528 H,0,1.4209344946,5.3798827927,12.0815521483 H,0,0.8008946254,6.2271259514,14.3027332865 H,0,0.4546340027,10.2103479704,12.6999363875 H,0,1.0731678459,9.3497109367,10.4541811156 H,0,4.6861673034,8.5285540263,5.0658890508 H,0,4.961354438,6.8240094593,5.5165940333 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7779 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.687 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.349 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3729 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.967 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4112 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3202 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3202 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3465 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4387 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3418 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3388 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) 1.5492 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5623 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4755 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3972 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3887 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3986 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3826 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0903 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3685 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3825 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4035 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0822 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4694 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4028 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3867 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.085 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0849 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4025 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3858 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) 88.8652 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.948 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3937 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2479 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.8235 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.8633 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.8448 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0662 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2348 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2338 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5294 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2936 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1681 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5383 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.6038 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7528 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8528 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.5076 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.26 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8642 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7579 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.9699 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.3055 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.2019 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.4314 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.1992 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4693 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.7465 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.5088 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8681 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2208 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.8051 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4089 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.804 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.7305 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.6533 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.3557 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.9295 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 119.7926 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.6566 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.0642 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.2096 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.3219 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3159 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.362 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7454 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.77 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.4033 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7583 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.4232 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8125 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.5602 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1702 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2649 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5553 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.13 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3145 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5594 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7573 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6802 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6293 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4192 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9511 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2982 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8043 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.8974 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.5899 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9299 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4801 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6082 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.0968 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2949 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9939 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9923 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4296 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.3122 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0364 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.2128 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.0111 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.7805 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.8924 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2066 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6912 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6382 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.3371 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.684 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.496 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2947 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.1994 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.877 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.0997 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.9504 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.0263 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.3682 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.519 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.1837 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.9392 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1737 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.5089 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7169 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.1859 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.7022 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9607 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1938 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.9001 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -169.1346 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.5702 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.3359 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.8986 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2102 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.3041 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.4614 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8277 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.7085 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.7265 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.1544 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.4212 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.698 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.8281 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.3902 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.3542 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.4276 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 131.2152 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.0031 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.5905 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.6207 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.5115 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.6998 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.2386 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.2046 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.699 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.267 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7383 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0018 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.396 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.3441 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.9113 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.8555 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.8663 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.367 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1266 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.9725 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.4772 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.4176 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.8464 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.6745 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.939 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.5401 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3687 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.5835 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.7324 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.4824 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -171.9655 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 7.8973 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 8.8605 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -171.2767 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8892 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.7679 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.2482 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.0947 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9034 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0093 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.2306 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8753 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0974 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8724 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.259 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.5161 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0737 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9692 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7023 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1931 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0912 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9939 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9865 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0986 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0624 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9552 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8521 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0408 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 2.183033 5.332301 7.762279 2 9 0 -0.081033 7.400497 1.262632 3 9 0 2.967883 10.137859 4.855694 4 8 0 2.681917 5.906274 5.076470 5 1 0 1.732836 5.731045 5.016496 6 7 0 4.848320 6.197370 1.561219 7 7 0 4.819114 8.211745 2.592160 8 7 0 4.677726 7.213307 3.491989 9 7 0 1.863663 7.713511 8.779075 10 7 0 -0.056355 9.157315 15.988248 11 6 0 4.920947 7.550636 1.453946 12 6 0 4.686151 6.024377 2.859939 13 6 0 4.392641 7.499158 4.872850 14 6 0 2.885585 7.299502 5.171031 15 6 0 2.044304 8.086166 4.115452 16 6 0 1.299608 7.381344 3.166391 17 6 0 0.630831 8.090632 2.177396 18 6 0 0.633980 9.488822 2.145216 19 6 0 1.406399 10.171431 3.066619 20 6 0 2.111483 9.475978 4.011034 21 6 0 2.524085 7.829409 6.499801 22 6 0 2.179358 7.104959 7.625667 23 6 0 1.766360 5.490337 9.389350 24 6 0 1.640738 6.836565 9.765855 25 6 0 1.280158 7.311835 11.108713 26 6 0 1.202690 6.435994 12.200737 27 6 0 0.858151 6.906530 13.458877 28 6 0 0.587395 8.270176 13.638620 29 6 0 0.665337 9.156012 12.554027 30 6 0 1.010206 8.674950 11.301033 31 6 0 0.232439 8.759493 14.934388 32 1 0 5.060594 8.063908 0.512357 33 1 0 4.572322 5.087346 3.383949 34 1 0 1.274750 6.298406 3.139630 35 1 0 -0.009551 9.991604 1.422878 36 1 0 2.527834 8.906970 6.623816 37 1 0 1.615946 4.612606 10.004278 38 1 0 1.420934 5.379883 12.081552 39 1 0 0.800895 6.227126 14.302733 40 1 0 0.454634 10.210348 12.699936 41 1 0 1.073168 9.349711 10.454181 42 1 0 4.686167 8.528554 5.065889 43 1 0 4.961354 6.824009 5.516594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186712 0.000000 3 F 5.670769 5.449691 0.000000 4 O 2.791397 4.940845 4.246978 0.000000 5 H 2.810871 4.490956 4.579433 0.966983 0.000000 6 N 6.804796 5.082833 5.469649 4.139448 4.675751 7 N 6.478446 5.141713 3.501508 4.006820 4.642887 8 N 5.291224 5.258409 3.651884 2.863943 3.632300 9 N 2.608838 7.770246 4.742329 4.200586 4.254913 10 N 9.344097 14.830063 11.577618 11.710435 11.632706 11 C 7.225804 5.007889 4.698944 4.565070 5.115343 12 C 5.547747 5.212594 4.884282 2.990637 3.668631 13 C 4.233962 5.749537 2.998828 2.346342 3.197096 14 C 3.328366 4.907811 2.857006 1.411207 1.952631 15 C 4.571910 3.622952 2.368628 2.466178 2.540765 16 C 5.108934 2.351772 3.638029 2.781189 2.516757 17 C 6.419395 1.349010 4.101979 4.169293 3.852604 18 C 7.157347 2.377246 3.635250 5.061713 4.855164 19 C 6.787456 3.625589 2.374900 4.884466 4.860618 20 C 5.589903 4.082702 1.372938 3.768731 3.896005 21 C 2.818815 5.865027 2.868621 2.397755 2.688755 22 C 1.777918 6.759063 4.182464 2.861436 2.982414 23 C 1.686995 8.550153 6.602814 4.428564 4.379602 24 C 2.563438 8.694097 6.063790 4.892834 4.877199 25 C 3.991537 9.940122 7.066476 6.350471 6.310224 26 C 4.677513 11.055332 8.412454 7.295471 7.238185 27 C 6.056793 12.242322 9.429062 8.636629 8.568583 28 C 6.760810 12.424500 9.289497 9.126086 9.060917 29 C 6.315458 11.451397 8.095065 8.398883 8.347713 30 C 5.007156 10.177648 6.893113 7.014654 6.977404 31 C 8.184718 13.742709 10.533880 10.550798 10.477942 32 H 8.264588 5.238259 5.248360 5.580737 6.066589 33 H 4.993844 5.612875 5.499812 2.666253 3.338000 34 H 4.809077 2.564346 4.533539 2.425951 2.013546 35 H 8.167284 2.597041 4.546507 6.105952 5.839723 36 H 3.767392 6.149629 2.198860 3.379673 3.647190 37 H 2.422005 9.331048 7.672293 5.205109 5.112977 38 H 4.386249 11.108007 8.788880 7.137110 7.080650 39 H 6.744521 13.122455 10.451614 9.421524 9.346058 40 H 7.152843 11.789577 8.237343 9.033442 8.985166 41 H 4.961625 9.466583 5.962733 6.585218 6.564931 42 H 4.873627 6.201893 2.363587 3.300528 4.068251 43 H 3.871352 6.622250 3.923304 2.496354 3.444997 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.188402 1.351504 0.000000 9 N 7.956400 6.874653 6.010194 0.000000 10 N 15.522766 14.287039 13.503598 7.598895 0.000000 11 C 1.359452 1.320215 2.080040 7.939208 15.446711 12 C 1.320190 2.207706 1.346518 6.771689 14.305913 13 C 3.587367 2.427181 1.438667 4.658355 12.086981 14 C 4.254147 3.349821 2.457312 3.772758 11.363039 15 C 4.237235 3.167927 2.843501 4.681974 12.104685 16 C 4.070839 3.661452 3.397931 5.650727 13.015096 17 C 4.663832 4.210512 4.344562 6.726385 13.869018 18 C 5.379161 4.398412 4.831527 6.976527 13.864197 19 C 5.468657 3.963850 4.430917 6.235592 13.043641 20 C 4.923530 3.307984 3.460447 5.089393 12.175989 21 C 5.696948 4.547857 3.750291 2.375853 9.922329 22 C 6.687646 5.790465 4.831240 1.341770 8.896253 23 C 8.442630 7.932664 6.798790 2.307468 7.766239 24 C 8.832509 7.965871 6.980446 1.338830 6.854500 25 C 10.253217 9.266377 8.340723 2.434962 5.385343 26 C 11.249307 10.419049 9.408634 3.711699 4.830737 27 C 12.568955 11.639517 10.678114 4.854155 3.507145 28 C 12.973651 11.829418 10.990991 5.055088 2.592717 29 C 12.128179 10.834403 10.099203 4.215098 3.509233 30 C 10.757951 9.516660 8.750330 2.830729 4.831170 31 C 14.377499 13.178324 12.372541 6.453127 1.162878 32 H 2.151543 2.098988 3.122230 8.870275 16.336521 33 H 2.151900 3.232600 2.131312 6.583385 14.030596 34 H 3.907940 4.064863 3.541391 5.844030 13.229973 35 H 6.165571 5.277416 5.828441 7.925419 14.589318 36 H 6.193260 4.689089 4.159191 2.551589 9.717679 37 H 9.178506 8.840452 7.651670 3.343367 7.697977 38 H 11.094714 10.469749 9.367429 4.067946 5.631487 39 H 13.368946 12.538833 11.527123 5.818043 3.487383 40 H 12.628519 11.189739 10.564235 4.857233 3.490413 41 H 10.162372 8.782850 8.125834 2.471439 5.651436 42 H 4.212295 2.497475 2.051124 4.734826 11.924126 43 H 4.006301 3.240117 2.081111 4.585923 11.843870 11 12 13 14 15 11 C 0.000000 12 C 2.088399 0.000000 13 C 3.459865 2.512556 0.000000 14 C 4.245291 3.195172 1.549191 0.000000 15 C 3.955437 3.578636 2.536320 1.562319 0.000000 16 C 4.009392 3.661140 3.534507 2.557461 1.397163 17 C 4.384070 4.602270 4.665462 3.830360 2.398747 18 C 4.755261 5.378968 5.052354 4.361010 2.799694 19 C 4.671331 5.291270 4.395584 3.855453 2.419773 20 C 4.258959 4.457295 3.139145 2.584933 1.395347 21 C 5.593149 4.602310 2.499507 1.475504 2.445656 22 C 6.767945 5.492161 3.554155 2.561609 3.647275 23 C 8.784469 7.172418 5.597453 4.724400 5.884690 24 C 8.964235 7.591170 5.652743 4.782924 5.800985 25 C 10.321187 9.016685 6.971989 6.150904 7.077373 26 C 11.426346 9.977697 8.062508 7.279735 8.294771 27 C 12.690136 11.303506 9.303960 8.541270 9.492001 28 C 12.952362 11.748334 9.587131 8.827453 9.635723 29 C 11.995801 10.952142 8.697036 7.929991 8.617173 30 C 10.654722 9.580719 7.358321 6.556358 7.283447 31 C 14.323609 13.157078 10.960395 10.222225 10.990250 32 H 1.081453 3.132258 4.447360 5.197907 4.699021 33 H 3.148690 1.079616 2.840061 3.306414 3.989848 34 H 4.207656 3.433799 3.763922 2.779132 2.177276 35 H 5.501737 6.312975 6.123226 5.447741 3.885739 36 H 5.856124 5.209072 2.919815 2.196024 2.683171 37 H 9.626175 7.903217 6.509514 5.673770 6.850356 38 H 11.397731 9.803833 8.080084 7.320207 8.436309 39 H 13.557944 12.086102 10.170615 9.427826 10.429899 40 H 12.389283 11.500158 9.171790 8.430122 8.985131 41 H 9.952201 9.043450 6.752385 5.949780 6.535988 42 H 3.749344 3.337232 1.087694 2.182595 2.842266 43 H 4.127315 2.788003 1.092550 2.157388 3.473531 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.434609 1.398564 0.000000 19 C 2.793911 2.392060 1.382595 0.000000 20 C 2.400011 2.733815 2.380011 1.368472 0.000000 21 C 3.579348 4.726081 5.028773 4.303606 3.012539 22 C 4.553625 5.749187 6.173033 5.548481 4.323415 23 C 6.520658 7.750048 8.351505 7.875223 6.703039 24 C 6.630693 7.757404 8.131554 7.487056 6.348706 25 C 7.942651 8.988692 9.246680 8.536305 7.466704 26 C 9.084190 10.175079 10.524101 9.870517 8.782861 27 C 10.312885 11.345730 11.606782 10.906840 9.870898 28 C 10.533985 11.462712 11.557923 10.772777 9.821772 29 C 9.574939 10.431237 10.414177 9.570327 8.670435 30 C 8.241940 9.150198 9.199615 8.378663 7.416100 31 C 11.896382 12.780726 12.816242 12.008984 11.106927 32 H 4.653473 4.732428 4.928643 4.931435 4.788731 33 H 4.002551 5.100083 6.034732 5.997640 5.070410 34 H 1.083554 2.133682 3.402675 3.875950 3.399476 35 H 3.401057 2.143148 1.090273 2.176956 3.385735 36 H 3.973645 4.902620 4.897253 3.938290 2.706242 37 H 7.383948 8.621323 9.300892 8.892444 7.734140 38 H 9.137870 10.298774 10.781162 10.209219 9.076790 39 H 11.207099 12.268879 12.588556 11.923692 10.871603 40 H 9.980267 10.735367 10.580873 9.680298 8.875893 41 H 7.552326 8.383682 8.321727 7.440587 6.527495 42 H 4.048823 4.998092 5.086518 4.177679 2.939274 43 H 4.386623 5.613200 6.098654 5.463087 4.173897 21 22 23 24 25 21 C 0.000000 22 C 1.382476 0.000000 23 C 3.794061 2.426551 0.000000 24 C 3.526068 2.223185 1.403519 0.000000 25 C 4.801803 3.603189 2.551560 1.469410 0.000000 26 C 6.015677 4.725745 3.019253 2.506191 1.402004 27 C 7.214969 5.984254 4.403578 3.775678 2.421906 28 C 7.409978 6.328323 5.212845 4.261816 2.792626 29 C 6.470585 5.548676 4.966347 3.755681 2.422380 30 C 5.104762 4.164145 3.790523 2.476692 1.402834 31 C 8.789707 7.742440 6.617231 5.691633 4.222465 32 H 6.506793 7.734358 9.812047 9.941279 11.275641 33 H 4.628468 5.271547 6.640833 7.237588 8.686695 34 H 3.898149 4.646868 6.320890 6.658110 8.033266 35 H 6.072030 7.183219 9.320940 9.070997 10.132123 36 H 1.084680 2.091025 4.461099 3.865996 4.920920 37 H 4.842923 3.490995 1.082208 2.236840 2.935706 38 H 6.194600 4.837975 2.716518 2.744574 2.167642 39 H 8.149997 6.874152 5.061257 4.654032 3.407059 40 H 6.956520 6.194055 5.912623 4.625806 3.408058 41 H 4.478124 3.776646 4.063145 2.666802 2.150394 42 H 2.686914 3.855279 6.037247 5.850398 7.042516 43 H 2.813860 3.502374 5.194700 5.392854 6.712747 26 27 28 29 30 26 C 0.000000 27 C 1.386732 0.000000 28 C 2.410460 1.401836 0.000000 29 C 2.795006 2.432303 1.402541 0.000000 30 C 2.420629 2.794050 2.409755 1.385766 0.000000 31 C 3.716568 2.449922 1.429840 2.451683 3.716630 32 H 12.415787 13.660616 13.869060 12.865178 11.540128 33 H 9.534622 10.890760 11.452873 10.766099 9.393604 34 H 9.062439 10.345541 10.704631 9.857392 8.504496 35 H 11.413770 12.455354 12.350870 11.182851 10.017556 36 H 6.242098 7.314893 7.306044 6.220797 4.922742 37 H 2.884433 4.215518 5.257772 5.295981 4.307103 38 H 1.084991 2.131760 3.387188 3.879860 3.411067 39 H 2.150221 1.084879 2.158861 3.413901 3.878899 40 H 3.880018 3.413799 2.159403 1.085039 2.150125 41 H 3.399556 3.878603 3.397355 2.147835 1.084631 42 H 8.210937 9.366264 9.505704 8.522499 7.239554 43 H 7.678274 8.939963 9.337570 8.568516 7.245501 31 32 33 34 35 31 C 0.000000 32 H 15.224648 0.000000 33 H 12.873689 4.164658 0.000000 34 H 12.093787 4.934793 3.521412 0.000000 35 H 13.569729 5.500130 6.992217 4.270407 0.000000 36 H 8.623004 6.669000 5.409824 4.529280 5.887657 37 H 6.589138 10.671161 7.265968 7.076845 10.257499 38 H 4.579624 12.421650 9.255545 8.990163 11.701350 39 H 2.671144 14.549684 11.607868 11.173384 13.443169 40 H 2.673411 13.204513 11.401233 10.362208 11.288727 41 H 4.596459 10.788546 8.966605 7.928036 9.118593 42 H 10.829418 4.592466 3.831944 4.507971 6.120606 43 H 10.714643 5.156509 2.777682 4.417836 7.176494 36 37 38 39 40 36 H 0.000000 37 H 5.540815 0.000000 38 H 6.591848 2.223018 0.000000 39 H 8.314425 4.663443 2.456810 0.000000 40 H 6.551045 6.320596 4.964829 4.307541 0.000000 41 H 4.121137 4.789278 4.304511 4.963469 2.483284 42 H 2.688631 7.010606 8.354364 10.281596 8.888925 43 H 3.389201 6.018419 7.597286 9.739709 9.131168 41 42 43 41 H 0.000000 42 H 6.539247 0.000000 43 H 6.773251 1.784471 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397075 0.0578299 0.0550027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3935932960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3488070037 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-7406.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2799 1216. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3423 2628. Error on total polarization charges = 0.00927 SCF Done: E(RAPFD) = -1753.58810541 A.U. after 1 cycles NFock= 1 Conv=0.50D-09 -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 0.35254313D-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= 9.8629, EpsInf= 2.0435) 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= 9.8629, EpsInf= 2.0435) 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= 2.20D+03 2.45D+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= 4.17D+02 4.38D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.57D+00 2.32D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.59D-02 1.65D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.01D-05 1.02D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.18D-07 2.64D-05. 55 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.66D-10 8.69D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.98D-13 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.21D-13 Solved reduced A of dimension 830 with 132 vectors. Isotropic polarizability for W= 0.000000 615.77 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 -- -89.04304 -24.75539 -24.75233 -19.23734 -14.46736 Alpha occ. eigenvalues -- -14.40935 -14.39858 -14.38378 -14.36710 -10.32598 Alpha occ. eigenvalues -- -10.31560 -10.29908 -10.29495 -10.29247 -10.29163 Alpha occ. eigenvalues -- -10.27994 -10.27962 -10.27571 -10.27393 -10.26860 Alpha occ. eigenvalues -- -10.26116 -10.25947 -10.25214 -10.25046 -10.24946 Alpha occ. eigenvalues -- -10.24651 -10.24165 -10.22877 -10.22115 -10.19851 Alpha occ. eigenvalues -- -8.05815 -6.00438 -6.00068 -5.99873 -1.24151 Alpha occ. eigenvalues -- -1.23244 -1.11231 -1.09535 -1.02489 -0.93886 Alpha occ. eigenvalues -- -0.93413 -0.90894 -0.88950 -0.87091 -0.85902 Alpha occ. eigenvalues -- -0.85636 -0.82680 -0.79411 -0.79274 -0.76561 Alpha occ. eigenvalues -- -0.75629 -0.73812 -0.68907 -0.67841 -0.65207 Alpha occ. eigenvalues -- -0.64928 -0.63314 -0.62487 -0.61892 -0.60860 Alpha occ. eigenvalues -- -0.59505 -0.58334 -0.56572 -0.56085 -0.54659 Alpha occ. eigenvalues -- -0.53896 -0.52996 -0.51764 -0.50963 -0.50810 Alpha occ. eigenvalues -- -0.49325 -0.48343 -0.47573 -0.47280 -0.46853 Alpha occ. eigenvalues -- -0.46707 -0.45661 -0.45407 -0.44815 -0.44481 Alpha occ. eigenvalues -- -0.43800 -0.43525 -0.43015 -0.42581 -0.42373 Alpha occ. eigenvalues -- -0.41911 -0.40015 -0.39767 -0.38518 -0.38430 Alpha occ. eigenvalues -- -0.38220 -0.37695 -0.36985 -0.35859 -0.35256 Alpha occ. eigenvalues -- -0.34504 -0.33614 -0.33466 -0.32545 -0.32090 Alpha occ. eigenvalues -- -0.30468 -0.29433 -0.29031 -0.27960 -0.26923 Alpha occ. eigenvalues -- -0.26497 -0.24232 -0.19368 Alpha virt. eigenvalues -- -0.15843 -0.07759 -0.02901 -0.01855 -0.00276 Alpha virt. eigenvalues -- 0.00414 0.00768 0.01197 0.02698 0.03234 Alpha virt. eigenvalues -- 0.05171 0.06470 0.08502 0.09683 0.10259 Alpha virt. eigenvalues -- 0.10761 0.11840 0.12618 0.13739 0.14169 Alpha virt. eigenvalues -- 0.14917 0.15243 0.15690 0.16392 0.16900 Alpha virt. eigenvalues -- 0.17219 0.17540 0.17681 0.18381 0.19145 Alpha virt. eigenvalues -- 0.19746 0.20284 0.20688 0.21948 0.22212 Alpha virt. eigenvalues -- 0.23066 0.23841 0.24752 0.25567 0.26728 Alpha virt. eigenvalues -- 0.27159 0.28527 0.29280 0.29959 0.30454 Alpha virt. eigenvalues -- 0.32169 0.32606 0.34151 0.34728 0.35243 Alpha virt. eigenvalues -- 0.36066 0.37096 0.38347 0.39797 0.40064 Alpha virt. eigenvalues -- 0.41104 0.43216 0.44378 0.45165 0.46502 Alpha virt. eigenvalues -- 0.47436 0.48486 0.49222 0.49577 0.50022 Alpha virt. eigenvalues -- 0.50489 0.51338 0.52288 0.53019 0.53181 Alpha virt. eigenvalues -- 0.53645 0.53897 0.54636 0.54868 0.55646 Alpha virt. eigenvalues -- 0.55941 0.56431 0.57045 0.57611 0.57790 Alpha virt. eigenvalues -- 0.58629 0.59154 0.59379 0.59672 0.60042 Alpha virt. eigenvalues -- 0.61023 0.61349 0.61938 0.62256 0.62555 Alpha virt. eigenvalues -- 0.63856 0.64257 0.64995 0.65524 0.66188 Alpha virt. eigenvalues -- 0.66433 0.66734 0.66929 0.67318 0.68128 Alpha virt. eigenvalues -- 0.70323 0.70347 0.70976 0.71283 0.72324 Alpha virt. eigenvalues -- 0.72450 0.72729 0.73677 0.74861 0.75863 Alpha virt. eigenvalues -- 0.76573 0.76924 0.77352 0.77591 0.78442 Alpha virt. eigenvalues -- 0.78753 0.79000 0.79770 0.80101 0.80732 Alpha virt. eigenvalues -- 0.82203 0.82307 0.83109 0.83437 0.83833 Alpha virt. eigenvalues -- 0.84072 0.84788 0.85671 0.86318 0.86486 Alpha virt. eigenvalues -- 0.86797 0.87618 0.88161 0.88396 0.88949 Alpha virt. eigenvalues -- 0.89915 0.90048 0.90585 0.91558 0.92445 Alpha virt. eigenvalues -- 0.92701 0.93694 0.94381 0.95118 0.96246 Alpha virt. eigenvalues -- 0.97753 0.98619 0.98903 1.00227 1.01352 Alpha virt. eigenvalues -- 1.01952 1.02577 1.04142 1.05359 1.06319 Alpha virt. eigenvalues -- 1.07321 1.09925 1.10455 1.11057 1.12731 Alpha virt. eigenvalues -- 1.13453 1.15225 1.16279 1.16517 1.18063 Alpha virt. eigenvalues -- 1.19293 1.21257 1.21334 1.22433 1.22555 Alpha virt. eigenvalues -- 1.23197 1.24146 1.24951 1.25400 1.27017 Alpha virt. eigenvalues -- 1.27321 1.29322 1.29797 1.30331 1.31422 Alpha virt. eigenvalues -- 1.31724 1.33024 1.34888 1.35250 1.35418 Alpha virt. eigenvalues -- 1.36192 1.36583 1.37123 1.37642 1.38363 Alpha virt. eigenvalues -- 1.38982 1.40018 1.41024 1.41973 1.42810 Alpha virt. eigenvalues -- 1.43612 1.43907 1.45636 1.46715 1.47015 Alpha virt. eigenvalues -- 1.47481 1.48633 1.49693 1.49728 1.50281 Alpha virt. eigenvalues -- 1.51539 1.51976 1.53434 1.53806 1.56513 Alpha virt. eigenvalues -- 1.57872 1.58913 1.61758 1.62930 1.63996 Alpha virt. eigenvalues -- 1.66253 1.66615 1.68398 1.70083 1.71764 Alpha virt. eigenvalues -- 1.72559 1.74386 1.75761 1.76150 1.77067 Alpha virt. eigenvalues -- 1.77659 1.78075 1.79104 1.79677 1.80591 Alpha virt. eigenvalues -- 1.81535 1.82008 1.82993 1.83541 1.84647 Alpha virt. eigenvalues -- 1.85145 1.87144 1.87894 1.88390 1.88604 Alpha virt. eigenvalues -- 1.89442 1.90887 1.91279 1.91765 1.91975 Alpha virt. eigenvalues -- 1.92812 1.92880 1.94808 1.95415 1.95804 Alpha virt. eigenvalues -- 1.95993 1.96730 1.97078 1.98137 1.99437 Alpha virt. eigenvalues -- 2.00060 2.01004 2.02234 2.02741 2.03115 Alpha virt. eigenvalues -- 2.04570 2.05606 2.05720 2.06451 2.06932 Alpha virt. eigenvalues -- 2.08268 2.09224 2.10213 2.10644 2.10931 Alpha virt. eigenvalues -- 2.12555 2.13486 2.14680 2.16185 2.17075 Alpha virt. eigenvalues -- 2.19030 2.20039 2.21842 2.22649 2.24287 Alpha virt. eigenvalues -- 2.24582 2.25518 2.26384 2.27388 2.27729 Alpha virt. eigenvalues -- 2.28473 2.30344 2.30509 2.30786 2.31539 Alpha virt. eigenvalues -- 2.32094 2.32885 2.34534 2.35894 2.36896 Alpha virt. eigenvalues -- 2.37510 2.38789 2.38895 2.39361 2.40111 Alpha virt. eigenvalues -- 2.41898 2.42771 2.43650 2.43928 2.44922 Alpha virt. eigenvalues -- 2.47057 2.47237 2.48123 2.49233 2.49623 Alpha virt. eigenvalues -- 2.50158 2.51076 2.51650 2.52652 2.52818 Alpha virt. eigenvalues -- 2.54512 2.55502 2.56898 2.58193 2.59591 Alpha virt. eigenvalues -- 2.59781 2.60632 2.61406 2.62604 2.63465 Alpha virt. eigenvalues -- 2.63702 2.63963 2.64382 2.65546 2.66304 Alpha virt. eigenvalues -- 2.67376 2.67701 2.69602 2.70515 2.70873 Alpha virt. eigenvalues -- 2.71987 2.74342 2.76457 2.76979 2.78179 Alpha virt. eigenvalues -- 2.80296 2.82008 2.82429 2.82919 2.83182 Alpha virt. eigenvalues -- 2.84777 2.87482 2.88976 2.90665 2.93828 Alpha virt. eigenvalues -- 2.95250 2.96307 2.97460 2.98729 3.04437 Alpha virt. eigenvalues -- 3.04693 3.06865 3.07331 3.09168 3.12867 Alpha virt. eigenvalues -- 3.14688 3.16517 3.18437 3.19029 3.21363 Alpha virt. eigenvalues -- 3.25180 3.26422 3.30411 3.33138 3.35868 Alpha virt. eigenvalues -- 3.38826 3.41257 3.41976 3.44103 3.44772 Alpha virt. eigenvalues -- 3.48828 3.51517 3.51894 3.57545 3.67819 Alpha virt. eigenvalues -- 3.81594 3.83580 3.94907 4.04063 4.05037 Alpha virt. eigenvalues -- 4.05982 4.10514 4.12394 4.13261 4.15377 Alpha virt. eigenvalues -- 4.16108 4.17908 4.18885 4.23220 4.25976 Alpha virt. eigenvalues -- 4.29271 4.33623 4.34633 4.40037 4.42243 Alpha virt. eigenvalues -- 4.42828 4.43764 4.47984 4.53081 4.62778 Alpha virt. eigenvalues -- 4.65865 4.71304 4.79309 4.90687 5.22160 Alpha virt. eigenvalues -- 5.49758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.208827 -0.000000 -0.000003 0.022831 -0.001073 0.000000 2 F -0.000000 9.108997 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.150071 0.000009 0.000001 -0.000000 4 O 0.022831 0.000000 0.000009 8.206638 0.289548 -0.000064 5 H -0.001073 0.000000 0.000001 0.289548 0.375399 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000005 6.775676 7 N -0.000000 0.000000 -0.000042 0.000155 0.000003 -0.067840 8 N -0.000026 0.000000 -0.000485 -0.002938 -0.000170 -0.076249 9 N -0.073555 -0.000000 -0.000007 0.000240 0.000004 -0.000000 10 N -0.000000 0.000000 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0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485411 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016914 43 1 S 0.001019 2 F -0.000000 3 F 0.000144 4 O -0.001507 5 H -0.000274 6 N 0.000081 7 N 0.002544 8 N -0.035487 9 N -0.000021 10 N 0.000000 11 C -0.000231 12 C -0.000809 13 C 0.385629 14 C -0.039218 15 C 0.005836 16 C 0.000029 17 C -0.000001 18 C -0.000000 19 C -0.000000 20 C 0.000022 21 C -0.002275 22 C 0.001114 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 0.000999 34 H -0.000009 35 H -0.000000 36 H 0.000071 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016914 43 H 0.501549 Mulliken charges: 1 1 S 0.432059 2 F -0.305690 3 F -0.317836 4 O -0.565419 5 H 0.357063 6 N -0.517166 7 N -0.283401 8 N -0.297654 9 N -0.496178 10 N -0.527990 11 C 0.188026 12 C 0.282588 13 C -0.072399 14 C 0.143919 15 C -0.011036 16 C -0.232063 17 C 0.348078 18 C -0.236070 19 C -0.189234 20 C 0.302278 21 C -0.070643 22 C 0.048350 23 C -0.350367 24 C 0.289041 25 C 0.054717 26 C -0.151350 27 C -0.114246 28 C 0.046707 29 C -0.108418 30 C -0.133885 31 C 0.285873 32 H 0.165251 33 H 0.189663 34 H 0.157901 35 H 0.148349 36 H 0.216045 37 H 0.230003 38 H 0.165553 39 H 0.179520 40 H 0.179070 41 H 0.175704 42 H 0.197579 43 H 0.197709 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.432059 2 F -0.305690 3 F -0.317836 4 O -0.208355 6 N -0.517166 7 N -0.283401 8 N -0.297654 9 N -0.496178 10 N -0.527990 11 C 0.353277 12 C 0.472251 13 C 0.322888 14 C 0.143919 15 C -0.011036 16 C -0.074162 17 C 0.348078 18 C -0.087721 19 C -0.189234 20 C 0.302278 21 C 0.145402 22 C 0.048350 23 C -0.120365 24 C 0.289041 25 C 0.054717 26 C 0.014203 27 C 0.065273 28 C 0.046707 29 C 0.070652 30 C 0.041819 31 C 0.285873 APT charges: 1 1 S 0.479286 2 F -0.813281 3 F -0.335323 4 O -0.517395 5 H 0.237267 6 N -0.608868 7 N -0.308049 8 N -0.399619 9 N 0.079350 10 N -0.603627 11 C 0.299879 12 C 0.413664 13 C 0.545409 14 C -0.001526 15 C 0.438506 16 C -0.283439 17 C 0.778245 18 C 0.644912 19 C -0.943431 20 C 0.082362 21 C 0.641612 22 C -0.112666 23 C -0.711384 24 C -0.159882 25 C 0.202512 26 C -0.186519 27 C 0.055840 28 C -0.105041 29 C 0.001004 30 C -0.219168 31 C 0.503311 32 H 0.075315 33 H 0.124427 34 H 0.122418 35 H -0.067900 36 H 0.079766 37 H 0.178229 38 H 0.095671 39 H 0.060437 40 H 0.064593 41 H 0.112581 42 H 0.065409 43 H -0.004892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.479286 2 F -0.813281 3 F -0.335323 4 O -0.280128 6 N -0.608868 7 N -0.308049 8 N -0.399619 9 N 0.079350 10 N -0.603627 11 C 0.375195 12 C 0.538092 13 C 0.605927 14 C -0.001526 15 C 0.438506 16 C -0.161021 17 C 0.778245 18 C 0.577012 19 C -0.943431 20 C 0.082362 21 C 0.721378 22 C -0.112666 23 C -0.533155 24 C -0.159882 25 C 0.202512 26 C -0.090848 27 C 0.116277 28 C -0.105041 29 C 0.065598 30 C -0.106586 31 C 0.503311 Electronic spatial extent (au): = 101923.8120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3651 Y= -9.9278 Z= 7.1955 Tot= 12.2666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.3772 YY= -324.1209 ZZ= -171.1029 XY= -11.6208 XZ= 39.5774 YZ= -32.7074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1565 YY= -98.5872 ZZ= 54.4307 XY= -11.6208 XZ= 39.5774 YZ= -32.7074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.3815 YYY= -5750.1644 ZZZ= -5034.4555 XYY= -579.0481 XXY= -1400.0621 XXZ= -1146.7975 XZZ= 81.1940 YZZ= -2242.0506 YYZ= -2025.8088 XYZ= 186.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7438.8677 YYYY= -82028.5641 ZZZZ= -109223.8872 XXXY= -8371.8419 XXXZ= -5464.7150 YYYX= -10857.5175 YYYZ= -37900.2333 ZZZX= -806.1994 ZZZY= -50885.8676 XXYY= -12447.3349 XXZZ= -12382.9372 YYZZ= -35243.3675 XXYZ= -9008.2262 YYXZ= -1188.5195 ZZXY= -65.4552 N-N= 2.815348807004D+03 E-N=-9.735708988674D+03 KE= 1.741025542685D+03 Exact polarizability: 210.443 -56.634 500.912 7.724-278.5941135.952 Approx polarizability: 292.518-199.9381294.613 223.986********2355.503 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 --- -6.1322 -2.7861 -0.0007 0.0010 0.0013 2.3869 Low frequencies --- 9.7651 12.5118 28.0373 Diagonal vibrational polarizability: 272.5183941 211.0579952 376.7800695 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 -- 9.6489 12.3014 27.9889 Red. masses -- 3.7783 9.7728 8.7180 Frc consts -- 0.0002 0.0009 0.0040 IR Inten -- 0.0751 0.7664 3.1763 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.07 -0.02 0.01 0.18 0.08 0.02 2 9 0.00 0.05 -0.01 -0.22 0.04 0.26 0.00 0.06 -0.05 3 9 0.03 -0.01 0.00 0.18 -0.04 -0.01 -0.03 0.07 -0.03 4 8 -0.03 -0.00 -0.00 0.12 -0.03 -0.00 -0.07 0.08 0.01 5 1 -0.03 0.01 0.00 0.11 -0.03 0.02 -0.07 0.09 0.06 6 7 -0.02 -0.03 -0.00 -0.09 0.02 -0.13 -0.04 -0.25 0.09 7 7 0.01 -0.03 0.00 -0.01 0.00 -0.09 -0.09 -0.15 -0.10 8 7 -0.01 -0.03 0.00 0.03 -0.01 -0.10 -0.05 -0.07 -0.00 9 7 0.01 0.01 0.00 0.12 -0.01 -0.00 0.04 0.06 0.02 10 7 -0.03 -0.02 -0.00 -0.23 0.05 -0.11 -0.23 -0.15 0.01 11 6 0.00 -0.03 0.00 -0.08 0.03 -0.11 -0.08 -0.26 -0.04 12 6 -0.03 -0.03 -0.00 -0.02 -0.00 -0.13 -0.02 -0.13 0.11 13 6 -0.01 -0.03 0.00 0.11 -0.04 -0.08 -0.05 0.04 -0.02 14 6 -0.01 -0.00 -0.00 0.13 -0.03 0.00 -0.05 0.08 -0.01 15 6 0.00 0.01 -0.00 0.06 -0.01 0.07 -0.03 0.07 -0.02 16 6 -0.00 0.02 -0.00 -0.04 0.01 0.13 -0.03 0.07 -0.03 17 6 0.01 0.03 -0.01 -0.11 0.02 0.19 -0.00 0.07 -0.04 18 6 0.03 0.03 -0.00 -0.09 0.02 0.20 0.02 0.06 -0.06 19 6 0.04 0.02 -0.00 0.01 0.00 0.13 0.01 0.07 -0.06 20 6 0.03 0.01 0.00 0.08 -0.02 0.06 -0.02 0.07 -0.04 21 6 -0.00 -0.00 -0.00 0.17 -0.03 0.01 -0.03 0.09 -0.01 22 6 -0.00 0.00 0.00 0.13 -0.02 0.01 0.05 0.08 0.01 23 6 -0.00 0.01 0.01 0.03 -0.01 -0.01 0.22 0.05 0.03 24 6 0.01 0.01 0.00 0.06 -0.01 -0.01 0.12 0.05 0.03 25 6 0.01 0.01 0.00 0.01 0.01 -0.03 0.09 0.01 0.03 26 6 0.24 0.04 0.05 -0.03 0.02 -0.02 0.02 -0.02 -0.00 27 6 0.23 0.04 0.05 -0.09 0.03 -0.04 -0.06 -0.06 -0.01 28 6 -0.01 -0.01 0.00 -0.11 0.03 -0.07 -0.05 -0.06 0.02 29 6 -0.23 -0.04 -0.04 -0.07 0.02 -0.07 0.03 -0.03 0.06 30 6 -0.22 -0.03 -0.04 -0.01 0.01 -0.05 0.10 0.01 0.06 31 6 -0.02 -0.01 0.00 -0.18 0.04 -0.09 -0.15 -0.11 0.01 32 1 0.01 -0.03 0.00 -0.13 0.04 -0.10 -0.10 -0.34 -0.08 33 1 -0.05 -0.03 -0.00 -0.00 -0.01 -0.14 0.01 -0.09 0.20 34 1 -0.02 0.02 -0.01 -0.07 0.01 0.13 -0.04 0.07 -0.01 35 1 0.04 0.04 -0.00 -0.16 0.04 0.27 0.04 0.06 -0.09 36 1 0.01 -0.00 -0.00 0.22 -0.03 0.02 -0.07 0.09 -0.02 37 1 -0.02 0.01 0.01 -0.03 -0.01 -0.01 0.31 0.04 0.04 38 1 0.44 0.08 0.08 -0.02 0.02 -0.00 -0.00 -0.02 -0.02 39 1 0.41 0.06 0.08 -0.12 0.03 -0.04 -0.12 -0.09 -0.04 40 1 -0.42 -0.07 -0.08 -0.08 0.02 -0.09 0.03 -0.03 0.08 41 1 -0.39 -0.06 -0.08 0.02 -0.00 -0.06 0.15 0.04 0.09 42 1 0.01 -0.03 0.00 0.13 -0.05 -0.07 -0.04 0.06 -0.10 43 1 -0.02 -0.04 0.00 0.14 -0.06 -0.12 -0.05 0.09 0.03 4 5 6 A A A Frequencies -- 30.1997 42.5369 46.9298 Red. masses -- 8.4584 6.9781 9.4294 Frc consts -- 0.0045 0.0074 0.0122 IR Inten -- 0.5833 1.6803 2.6478 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.04 -0.07 0.13 -0.05 0.04 0.06 -0.11 0.00 2 9 -0.20 0.00 0.14 -0.18 0.10 0.01 0.12 0.14 -0.10 3 9 0.01 0.04 -0.07 0.03 -0.06 -0.04 -0.15 0.02 0.22 4 8 0.07 0.05 -0.03 -0.14 -0.04 -0.05 0.02 -0.02 -0.06 5 1 0.07 0.02 -0.07 -0.14 -0.03 0.02 0.02 -0.03 -0.05 6 7 0.32 -0.16 0.14 0.13 0.08 0.01 0.10 -0.08 0.05 7 7 0.03 -0.07 -0.05 0.17 0.02 0.14 -0.16 -0.03 -0.06 8 7 0.08 0.00 0.04 -0.02 -0.02 0.06 -0.00 0.00 -0.00 9 7 -0.04 0.03 -0.04 -0.08 -0.05 -0.02 -0.01 -0.12 -0.01 10 7 0.13 -0.06 0.03 -0.05 0.09 -0.06 0.04 0.26 -0.14 11 6 0.17 -0.16 0.02 0.25 0.09 0.11 -0.09 -0.08 -0.02 12 6 0.26 -0.06 0.15 -0.03 0.02 -0.01 0.15 -0.03 0.07 13 6 0.02 0.09 0.01 -0.09 -0.08 0.05 -0.01 0.03 -0.01 14 6 0.03 0.05 -0.02 -0.11 -0.05 -0.03 -0.01 -0.02 -0.01 15 6 -0.00 0.03 -0.01 -0.06 -0.02 -0.05 -0.02 0.02 0.03 16 6 -0.06 0.02 0.04 -0.12 0.02 -0.03 0.05 0.06 -0.05 17 6 -0.14 0.01 0.08 -0.11 0.06 -0.01 0.04 0.11 -0.01 18 6 -0.15 0.01 0.08 -0.02 0.06 -0.02 -0.07 0.11 0.13 19 6 -0.09 0.02 0.02 0.04 0.02 -0.04 -0.14 0.08 0.21 20 6 -0.02 0.03 -0.03 0.01 -0.02 -0.05 -0.11 0.04 0.16 21 6 -0.00 0.05 -0.03 -0.14 -0.05 -0.04 -0.01 -0.08 0.01 22 6 -0.04 0.04 -0.04 -0.06 -0.05 -0.01 0.01 -0.11 -0.01 23 6 -0.10 0.02 -0.08 0.18 -0.04 0.05 0.06 -0.11 0.01 24 6 -0.07 0.02 -0.06 0.05 -0.04 0.01 0.01 -0.11 -0.01 25 6 -0.05 0.00 -0.05 0.04 -0.02 0.01 -0.00 -0.07 -0.02 26 6 -0.01 -0.01 -0.05 0.02 -0.00 0.02 -0.00 -0.02 0.02 27 6 0.03 -0.03 -0.04 -0.00 0.02 0.01 -0.00 0.05 -0.00 28 6 0.03 -0.03 -0.01 0.01 0.03 -0.02 0.01 0.07 -0.08 29 6 -0.02 -0.02 -0.01 0.03 0.01 -0.04 0.00 0.01 -0.12 30 6 -0.06 -0.00 -0.02 0.05 -0.02 -0.02 -0.00 -0.06 -0.10 31 6 0.08 -0.05 0.01 -0.02 0.06 -0.04 0.02 0.16 -0.11 32 1 0.17 -0.24 -0.02 0.40 0.13 0.16 -0.18 -0.11 -0.06 33 1 0.33 -0.02 0.23 -0.17 -0.01 -0.09 0.30 -0.02 0.12 34 1 -0.06 0.02 0.04 -0.19 0.02 -0.02 0.13 0.06 -0.14 35 1 -0.22 0.00 0.13 -0.01 0.09 -0.01 -0.09 0.13 0.16 36 1 0.01 0.05 -0.02 -0.22 -0.04 -0.05 -0.05 -0.09 0.05 37 1 -0.13 0.02 -0.09 0.32 -0.04 0.09 0.08 -0.11 0.01 38 1 -0.00 -0.01 -0.07 -0.00 -0.01 0.04 -0.01 -0.02 0.07 39 1 0.07 -0.04 -0.04 -0.03 0.04 0.02 0.00 0.10 0.03 40 1 -0.02 -0.02 0.01 0.04 0.01 -0.06 0.00 0.01 -0.18 41 1 -0.09 0.01 -0.02 0.07 -0.03 -0.03 -0.00 -0.11 -0.13 42 1 -0.02 0.11 -0.05 -0.07 -0.10 0.11 -0.06 0.05 -0.03 43 1 0.03 0.16 0.07 -0.15 -0.13 0.06 0.02 0.07 0.00 7 8 9 A A A Frequencies -- 59.9955 78.3860 90.4584 Red. masses -- 10.1186 6.1227 8.0332 Frc consts -- 0.0215 0.0222 0.0387 IR Inten -- 0.8032 0.5008 0.5547 Atom AN X Y Z X Y Z X Y Z 1 16 0.25 0.01 0.04 0.05 0.04 0.00 -0.04 -0.02 -0.10 2 9 -0.02 0.00 0.06 0.08 -0.01 -0.04 -0.03 -0.09 0.10 3 9 0.10 0.01 -0.04 -0.10 0.04 0.07 -0.04 0.13 -0.04 4 8 0.05 0.02 0.02 -0.01 0.01 0.01 0.05 0.11 0.05 5 1 0.05 0.00 0.08 -0.02 0.04 0.01 0.06 0.09 -0.02 6 7 -0.13 -0.02 0.02 -0.08 -0.05 -0.06 -0.22 -0.05 0.12 7 7 -0.05 -0.01 -0.02 0.29 -0.07 -0.00 0.17 -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 0.02 0.04 -0.01 0.04 -0.08 0.04 10 7 0.39 0.05 0.08 0.09 -0.06 0.05 -0.03 0.22 -0.17 11 6 -0.13 -0.03 -0.01 0.23 -0.06 -0.01 0.02 -0.07 0.07 12 6 -0.05 -0.00 0.03 -0.21 -0.05 -0.08 -0.21 0.03 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 0.12 0.05 15 6 0.03 0.02 0.02 0.02 0.00 -0.00 0.02 0.08 0.02 16 6 -0.01 0.01 0.05 0.08 -0.00 -0.04 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 -0.16 0.00 0.12 0.03 -0.04 -0.07 19 6 0.11 0.01 -0.06 -0.20 0.01 0.15 0.03 0.01 -0.11 20 6 0.08 0.01 -0.03 -0.09 0.01 0.07 0.01 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 -0.03 0.01 -0.00 0.05 0.03 -0.00 0.01 -0.01 0.00 23 6 0.12 -0.01 0.01 0.00 0.04 -0.01 -0.02 -0.10 -0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.05 -0.02 0.03 -0.12 -0.01 25 6 -0.23 -0.04 -0.05 -0.04 0.04 -0.02 0.04 -0.13 -0.00 26 6 -0.21 -0.04 -0.05 -0.05 0.02 -0.04 0.04 -0.10 0.02 27 6 -0.14 -0.03 -0.03 -0.04 0.00 -0.03 0.03 -0.05 0.01 28 6 -0.08 -0.02 -0.02 -0.03 -0.00 -0.01 0.03 -0.05 -0.05 29 6 -0.17 -0.03 -0.04 -0.05 0.01 0.00 0.04 -0.08 -0.08 30 6 -0.25 -0.04 -0.05 -0.06 0.03 -0.01 0.05 -0.13 -0.05 31 6 0.15 0.02 0.03 0.02 -0.03 0.02 0.01 0.06 -0.10 32 1 -0.19 -0.04 -0.03 0.41 -0.06 0.01 0.09 -0.12 0.05 33 1 -0.02 0.01 0.05 -0.46 -0.04 -0.12 -0.37 0.07 0.16 34 1 -0.05 0.01 0.09 0.18 -0.01 -0.11 0.00 0.03 0.12 35 1 0.10 0.01 -0.04 -0.24 -0.01 0.19 0.05 -0.07 -0.11 36 1 -0.13 0.03 -0.02 0.07 0.02 -0.01 -0.00 0.06 0.10 37 1 0.25 -0.02 0.03 -0.01 0.05 -0.01 -0.05 -0.13 -0.13 38 1 -0.24 -0.04 -0.06 -0.05 0.02 -0.05 0.04 -0.11 0.05 39 1 -0.09 -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 -0.28 -0.05 -0.06 -0.06 0.04 0.00 0.05 -0.16 -0.08 42 1 0.03 0.03 -0.00 0.04 -0.03 -0.08 -0.01 0.16 -0.00 43 1 0.03 0.04 0.01 0.03 -0.02 -0.03 0.03 0.20 0.12 10 11 12 A A A Frequencies -- 102.6831 128.2324 138.6094 Red. masses -- 6.8357 7.7728 9.7788 Frc consts -- 0.0425 0.0753 0.1107 IR Inten -- 3.2850 1.2515 2.0817 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 -0.03 -0.01 2 9 -0.03 -0.02 0.02 0.06 -0.02 -0.08 -0.17 0.03 0.07 3 9 -0.11 0.04 0.07 0.11 0.01 -0.18 -0.21 -0.01 0.18 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 -0.03 -0.03 -0.03 5 1 -0.03 0.01 0.09 -0.20 0.13 0.03 -0.03 -0.02 -0.05 6 7 0.19 -0.02 -0.09 0.05 0.05 -0.00 -0.10 0.03 0.09 7 7 0.00 0.00 -0.15 -0.09 -0.01 0.11 0.02 0.00 0.14 8 7 -0.13 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 0.01 0.01 10 7 0.08 0.10 0.04 0.15 0.20 -0.03 0.18 -0.27 0.07 11 6 0.19 -0.03 -0.12 -0.06 0.06 0.07 -0.10 0.03 0.12 12 6 -0.00 0.01 -0.11 0.09 -0.03 -0.01 0.02 -0.00 0.10 13 6 -0.07 0.05 -0.14 -0.02 -0.14 0.06 0.01 -0.03 0.10 14 6 -0.03 0.02 0.02 -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 0.02 -0.03 -0.05 16 6 -0.10 0.03 0.08 0.03 0.01 -0.06 0.01 -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 -0.01 -0.15 -0.15 -0.00 0.05 0.11 -0.00 -0.10 19 6 0.12 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 0.06 -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 -0.01 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.04 0.06 0.07 -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 0.01 -0.11 0.09 -0.11 28 6 -0.07 -0.02 0.04 -0.13 -0.09 0.00 -0.11 0.09 -0.14 29 6 -0.08 -0.03 0.03 -0.12 -0.09 0.01 -0.09 0.09 -0.14 30 6 -0.06 -0.04 0.04 -0.03 -0.07 0.03 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 0.32 -0.05 -0.12 -0.13 0.13 0.10 -0.18 0.05 0.11 33 1 -0.06 0.02 -0.10 0.18 -0.07 -0.05 0.06 -0.01 0.09 34 1 -0.18 0.03 0.14 0.09 0.01 -0.09 -0.04 -0.01 -0.04 35 1 0.28 -0.01 -0.27 -0.23 -0.01 0.11 0.19 0.01 -0.17 36 1 0.15 -0.01 0.10 0.15 0.07 0.00 0.08 -0.04 -0.00 37 1 -0.16 -0.04 0.01 -0.06 -0.01 -0.08 -0.12 0.03 -0.02 38 1 -0.04 -0.03 0.07 0.00 -0.07 0.02 0.02 0.08 -0.05 39 1 -0.08 -0.01 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 0.05 -0.13 42 1 -0.09 0.07 -0.19 0.08 -0.18 0.15 -0.01 -0.03 0.13 43 1 0.01 0.09 -0.16 -0.12 -0.25 0.03 -0.05 -0.04 0.14 13 14 15 A A A Frequencies -- 159.2824 163.4552 178.6705 Red. masses -- 8.0068 8.6567 9.1254 Frc consts -- 0.1197 0.1363 0.1716 IR Inten -- 9.7549 14.9806 4.0736 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 -0.08 -0.02 0.07 0.00 0.05 -0.11 0.10 2 9 -0.03 -0.09 0.16 -0.17 0.14 -0.05 -0.13 -0.03 0.07 3 9 -0.16 0.06 0.21 -0.11 -0.16 0.13 -0.11 0.24 -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 -0.17 -0.07 0.10 0.01 6 7 0.09 0.04 -0.09 -0.10 -0.02 0.02 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.09 0.01 -0.03 0.05 -0.04 0.03 8 7 -0.02 -0.14 -0.00 0.12 0.04 0.01 0.15 -0.08 0.01 9 7 -0.11 0.09 -0.04 0.02 0.09 -0.01 -0.00 -0.08 0.00 10 7 -0.07 0.10 -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 0.07 -0.08 -0.10 0.01 0.02 0.03 0.09 -0.05 -0.06 13 6 0.01 -0.20 0.02 0.06 0.07 -0.01 0.09 -0.10 0.00 14 6 -0.00 -0.01 0.03 0.05 -0.06 -0.07 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 0.05 -0.04 0.06 -0.02 0.02 -0.08 0.01 0.03 -0.08 18 6 0.11 -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 -0.11 -0.02 0.03 0.12 -0.11 21 6 0.03 0.09 -0.00 -0.03 -0.02 -0.07 0.07 -0.09 -0.01 22 6 -0.04 0.11 -0.03 -0.00 0.06 -0.02 0.07 -0.09 0.02 23 6 0.01 0.06 -0.09 0.01 0.09 -0.00 -0.12 -0.05 0.06 24 6 -0.08 0.05 -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 -0.10 -0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.04 -0.01 -0.06 0.01 0.08 27 6 0.08 -0.08 -0.05 -0.02 -0.15 0.03 0.04 0.03 0.10 28 6 0.10 -0.08 -0.01 -0.05 -0.17 0.12 0.07 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 -0.05 -0.05 -0.03 -0.06 0.09 0.02 0.04 0.11 32 1 -0.05 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 0.08 -0.01 -0.07 -0.20 0.26 0.09 -0.16 35 1 0.16 -0.06 -0.07 0.06 0.06 -0.02 -0.16 0.01 -0.03 36 1 0.08 0.09 -0.04 -0.07 -0.01 -0.14 0.05 -0.09 0.03 37 1 0.06 0.05 -0.10 -0.00 0.10 0.00 -0.19 -0.04 0.06 38 1 -0.00 -0.04 -0.13 0.04 -0.03 -0.07 -0.08 0.01 0.09 39 1 0.11 -0.10 -0.07 -0.01 -0.22 -0.03 0.08 0.03 0.10 40 1 0.08 -0.05 0.06 -0.08 -0.12 0.24 0.07 0.02 0.09 41 1 -0.04 0.01 -0.00 -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 0.04 43 1 -0.07 -0.31 -0.03 0.08 0.13 0.04 0.01 -0.15 0.02 16 17 18 A A A Frequencies -- 190.4385 225.2815 246.4246 Red. masses -- 7.6220 7.4203 7.0637 Frc consts -- 0.1629 0.2219 0.2527 IR Inten -- 4.1896 8.9570 2.5618 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 -0.00 -0.10 0.14 -0.01 -0.07 0.12 2 9 0.01 -0.08 0.13 0.12 -0.06 -0.00 -0.09 -0.01 0.09 3 9 -0.02 0.12 0.04 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.05 -0.00 -0.04 -0.14 -0.12 0.04 0.16 5 1 0.01 0.04 -0.09 -0.01 -0.07 0.07 -0.13 0.12 0.09 6 7 0.01 -0.01 -0.06 -0.03 0.00 0.04 0.07 -0.02 0.07 7 7 0.00 -0.02 -0.05 0.02 -0.00 0.05 -0.11 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 -0.16 -0.02 -0.06 0.03 0.03 -0.10 0.04 0.00 -0.01 10 7 0.16 0.03 0.07 0.04 0.11 -0.13 0.02 0.01 -0.11 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.03 -0.02 12 6 0.02 -0.02 -0.06 0.00 -0.00 0.04 -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 -0.10 16 6 0.12 0.03 0.00 -0.17 0.07 0.17 0.29 -0.03 -0.19 17 6 0.06 -0.01 0.03 -0.04 0.02 0.06 0.09 -0.02 -0.05 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 -0.02 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.04 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.03 -0.06 -0.00 0.02 22 6 -0.24 -0.04 -0.07 0.03 -0.10 -0.03 0.03 -0.05 0.02 23 6 0.26 0.01 0.09 -0.07 0.09 0.09 -0.06 0.02 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 -0.04 26 6 0.09 0.02 0.05 0.06 0.04 -0.18 0.02 0.01 -0.10 27 6 -0.13 -0.01 0.00 0.03 -0.13 -0.14 0.02 -0.06 -0.09 28 6 -0.21 -0.02 -0.02 -0.01 -0.16 -0.03 0.02 -0.07 -0.06 29 6 -0.11 -0.02 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.01 30 6 0.10 0.01 0.04 0.01 0.13 0.02 -0.00 0.06 -0.03 31 6 -0.11 -0.00 0.00 0.00 -0.15 -0.04 0.03 -0.08 -0.07 32 1 -0.00 0.00 -0.05 -0.03 0.01 0.04 0.17 -0.09 -0.04 33 1 0.02 -0.03 -0.08 -0.00 -0.00 0.04 -0.16 0.12 0.12 34 1 0.16 0.03 0.01 -0.21 0.07 0.22 0.38 -0.03 -0.23 35 1 -0.04 -0.03 0.05 0.08 0.00 -0.09 -0.15 -0.01 0.17 36 1 -0.10 -0.03 -0.02 0.05 -0.12 -0.01 -0.14 -0.01 0.07 37 1 0.51 0.02 0.17 -0.13 0.15 0.16 -0.13 0.06 0.11 38 1 0.13 0.02 0.08 0.12 0.07 -0.29 0.04 0.02 -0.16 39 1 -0.20 -0.01 -0.01 0.05 -0.22 -0.21 0.03 -0.09 -0.11 40 1 -0.17 -0.02 -0.03 -0.04 -0.06 0.21 0.00 -0.02 0.07 41 1 0.16 0.02 0.05 0.00 0.22 0.08 -0.01 0.08 -0.01 42 1 0.05 -0.02 -0.04 -0.06 0.00 0.03 -0.11 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 -- 276.8591 285.4033 293.1621 Red. masses -- 9.9969 5.9024 6.9675 Frc consts -- 0.4515 0.2833 0.3528 IR Inten -- 4.4705 4.6235 2.6328 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.14 -0.14 -0.03 0.02 -0.05 0.07 0.03 2 9 -0.09 0.19 -0.15 -0.00 0.01 -0.02 -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 0.14 0.07 0.43 -0.09 0.03 0.07 0.32 -0.12 -0.10 5 1 0.17 0.02 0.21 -0.10 0.13 -0.03 0.37 -0.39 -0.16 6 7 0.01 0.03 -0.11 -0.04 -0.01 -0.00 0.08 0.03 -0.01 7 7 0.04 -0.07 0.05 0.08 0.02 -0.05 -0.16 -0.06 0.12 8 7 0.09 -0.12 -0.01 0.11 0.04 -0.01 -0.23 -0.11 0.03 9 7 -0.14 -0.02 0.02 0.06 0.01 0.01 0.08 0.05 0.07 10 7 0.09 -0.04 -0.10 -0.13 -0.02 -0.06 -0.05 -0.05 -0.07 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 0.01 -0.12 -0.08 -0.05 13 6 0.12 -0.04 -0.00 0.04 0.01 -0.02 -0.05 -0.01 0.03 14 6 0.10 0.08 0.11 0.02 0.01 0.00 0.01 -0.07 0.02 15 6 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.07 -0.02 -0.01 -0.04 -0.01 0.01 0.05 0.02 -0.02 17 6 -0.05 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.01 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 -0.00 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 -0.01 0.02 -0.10 -0.03 -0.02 22 6 -0.05 0.00 0.05 -0.03 -0.01 -0.01 -0.00 0.05 0.05 23 6 -0.05 -0.01 0.11 0.30 0.03 0.12 0.07 0.03 0.05 24 6 -0.06 -0.01 0.04 0.13 0.03 0.04 0.07 0.02 0.05 25 6 0.05 -0.01 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.09 -0.03 -0.01 -0.18 -0.03 -0.07 -0.09 -0.05 -0.01 27 6 0.01 -0.04 -0.04 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 0.11 0.01 -0.03 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 -0.05 -0.08 -0.04 -0.05 31 6 -0.04 -0.05 -0.13 0.19 0.00 0.02 0.11 0.01 -0.05 32 1 -0.10 0.12 0.02 -0.08 -0.04 -0.07 0.15 0.11 0.15 33 1 0.14 -0.14 -0.19 0.08 0.04 0.05 -0.16 -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 -0.00 -0.03 -0.03 0.02 0.02 36 1 0.05 0.07 0.18 0.20 -0.01 0.09 -0.14 -0.02 -0.12 37 1 -0.03 0.01 0.14 0.51 0.04 0.19 0.09 0.03 0.04 38 1 0.14 -0.02 -0.02 -0.31 -0.05 -0.11 -0.15 -0.06 -0.03 39 1 -0.01 -0.01 -0.02 0.01 -0.03 -0.03 -0.01 0.01 0.01 40 1 0.01 -0.01 -0.05 -0.01 -0.01 0.02 0.00 -0.01 -0.05 41 1 0.14 -0.03 -0.06 -0.29 -0.02 -0.06 -0.13 -0.08 -0.08 42 1 0.21 -0.04 -0.09 0.02 0.01 0.03 -0.06 0.02 -0.11 43 1 0.08 -0.04 0.03 0.03 -0.00 -0.02 0.01 0.06 0.05 22 23 24 A A A Frequencies -- 311.3947 344.8635 360.5978 Red. masses -- 10.2112 6.8801 5.1336 Frc consts -- 0.5834 0.4821 0.3933 IR Inten -- 9.7448 21.0924 20.4851 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.19 -0.19 0.00 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 0.03 -0.03 -0.05 0.25 -0.10 0.02 -0.16 0.00 4 8 0.11 0.05 0.28 -0.09 -0.21 0.03 0.03 0.12 -0.20 5 1 0.15 -0.00 -0.15 -0.11 -0.11 0.05 0.02 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 -0.02 0.08 -0.06 -0.09 -0.01 0.07 8 7 -0.15 -0.08 0.03 -0.05 0.13 -0.01 -0.12 -0.03 0.02 9 7 0.09 -0.10 -0.17 -0.09 0.02 -0.03 -0.12 -0.01 -0.01 10 7 -0.07 0.12 0.17 0.02 0.01 0.02 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 -0.05 -0.02 -0.05 0.10 0.11 -0.08 -0.02 0.03 13 6 0.00 0.01 0.02 -0.02 -0.08 0.01 0.05 0.01 0.02 14 6 0.04 0.07 0.03 0.03 -0.21 0.04 0.08 0.09 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 -0.05 17 6 -0.00 0.00 0.01 0.02 -0.05 -0.00 0.00 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 -0.12 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 0.03 0.02 -0.04 0.24 -0.09 0.03 0.32 0.01 0.13 22 6 0.06 -0.14 -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 -0.06 -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 0.00 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 0.00 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 0.12 0.07 -0.12 -0.05 0.10 0.03 0.10 33 1 -0.10 -0.08 -0.08 -0.09 0.16 0.21 -0.12 -0.03 0.01 34 1 -0.03 -0.01 0.02 0.02 -0.05 0.03 0.06 0.01 -0.09 35 1 0.02 -0.02 -0.03 0.06 -0.05 0.00 0.04 -0.01 -0.11 36 1 -0.01 0.01 0.09 0.55 -0.09 -0.03 0.64 -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 0.00 0.02 0.04 0.02 -0.01 39 1 0.04 -0.09 -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 0.06 0.03 0.01 42 1 0.06 0.01 -0.08 -0.12 -0.08 0.18 0.16 -0.02 -0.00 43 1 -0.00 0.02 0.03 0.10 -0.11 -0.11 0.01 -0.06 -0.02 25 26 27 A A A Frequencies -- 377.8957 397.8948 404.5858 Red. masses -- 7.8570 4.4563 2.9036 Frc consts -- 0.6611 0.4157 0.2800 IR Inten -- 7.6954 66.5805 0.1494 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 -0.12 0.09 0.00 -0.01 0.00 3 9 -0.05 0.05 0.21 -0.07 -0.08 -0.00 0.00 0.00 0.00 4 8 0.01 0.05 -0.03 0.07 -0.10 0.13 -0.01 -0.01 0.01 5 1 -0.00 0.07 0.06 0.11 -0.16 -0.25 -0.00 -0.01 -0.00 6 7 0.02 0.01 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.01 7 7 -0.04 -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 0.08 -0.02 0.01 -0.01 0.00 9 7 -0.02 -0.00 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.01 -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 -0.03 0.06 0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 0.05 -0.15 0.03 -0.02 0.02 -0.01 14 6 0.02 0.03 0.00 0.02 -0.07 -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 0.12 -0.02 0.00 0.00 -0.01 17 6 -0.24 -0.06 0.07 -0.06 0.16 0.00 0.00 0.00 -0.00 18 6 -0.27 -0.05 0.21 -0.09 0.17 -0.07 -0.00 0.00 0.00 19 6 0.29 -0.10 -0.21 -0.02 0.12 -0.06 0.00 -0.00 0.00 20 6 0.29 0.01 -0.14 -0.01 0.01 -0.12 0.00 -0.00 0.00 21 6 0.06 0.01 0.02 0.04 -0.04 -0.02 0.00 -0.00 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 -0.02 0.02 -0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.01 -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 -0.01 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 0.02 -0.02 0.00 0.20 0.04 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 -0.06 0.00 0.10 -0.17 0.13 -0.10 0.01 0.00 -0.01 35 1 -0.46 0.03 0.43 -0.07 0.18 -0.07 -0.00 0.01 0.01 36 1 0.09 0.00 0.04 0.08 -0.03 -0.05 0.01 -0.00 -0.00 37 1 0.04 0.00 0.02 0.02 0.02 0.01 0.03 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.02 -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 0.04 -0.03 -0.00 0.43 0.07 0.09 42 1 0.04 0.01 -0.02 0.24 -0.26 0.33 -0.06 0.04 -0.05 43 1 0.02 0.01 0.00 -0.07 -0.45 -0.17 0.01 0.08 0.03 28 29 30 A A A Frequencies -- 410.3839 433.9694 441.7372 Red. masses -- 2.4805 9.2628 6.0157 Frc consts -- 0.2461 1.0278 0.6916 IR Inten -- 1.4311 340.3676 3.6163 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 -0.02 0.02 -0.02 0.06 -0.07 2 9 0.03 -0.07 0.04 0.18 0.25 0.16 0.03 0.03 0.03 3 9 0.02 -0.01 0.00 -0.24 -0.09 -0.18 -0.04 -0.01 -0.04 4 8 -0.04 -0.09 0.07 -0.09 0.01 -0.07 0.03 -0.03 -0.05 5 1 -0.03 -0.09 -0.10 -0.12 0.14 -0.07 0.05 -0.09 -0.24 6 7 -0.01 0.02 -0.03 0.01 0.01 -0.00 -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 -0.06 0.02 -0.02 -0.02 0.01 0.04 0.01 -0.01 9 7 -0.03 0.01 -0.00 -0.00 0.03 -0.03 0.02 -0.13 0.20 10 7 0.01 0.00 0.00 -0.01 -0.01 0.00 0.07 0.03 -0.06 11 6 -0.02 0.03 0.02 -0.00 0.01 0.02 -0.01 -0.01 -0.04 12 6 0.03 -0.04 -0.03 -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 -0.05 -0.08 -0.00 0.03 -0.01 -0.03 -0.05 -0.00 0.06 15 6 -0.02 -0.01 -0.00 0.06 -0.10 -0.01 -0.02 -0.02 0.04 16 6 0.02 0.06 -0.06 0.07 -0.20 0.12 0.04 -0.01 -0.01 17 6 -0.02 0.07 -0.03 0.13 0.02 0.29 0.01 0.02 0.04 18 6 -0.04 0.07 -0.01 -0.02 -0.03 0.13 -0.04 0.01 0.03 19 6 0.03 0.02 -0.01 0.07 0.18 -0.15 0.05 0.00 -0.06 20 6 0.02 -0.01 -0.01 -0.05 -0.12 -0.26 -0.01 -0.03 -0.03 21 6 0.10 -0.04 0.02 0.01 -0.01 -0.02 -0.10 0.01 0.11 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.02 0.02 0.01 0.14 23 6 0.03 0.00 -0.01 -0.02 0.04 -0.01 0.10 -0.17 0.02 24 6 -0.03 0.00 -0.01 0.00 0.05 -0.02 -0.05 -0.17 0.11 25 6 -0.03 -0.01 -0.00 0.02 -0.03 0.02 -0.16 0.13 -0.03 26 6 0.03 0.00 0.01 -0.00 -0.03 0.03 0.01 0.12 -0.08 27 6 -0.00 0.00 0.00 -0.02 -0.00 0.02 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 -0.02 -0.01 0.06 0.10 0.07 30 6 -0.01 -0.01 -0.00 0.00 -0.04 0.00 -0.02 0.19 0.00 31 6 -0.03 -0.00 -0.01 0.01 0.03 -0.01 -0.11 -0.16 -0.03 32 1 -0.06 0.07 0.04 0.00 0.03 0.03 -0.04 -0.02 -0.06 33 1 0.06 -0.07 -0.08 -0.02 -0.03 -0.03 0.07 0.01 -0.01 34 1 0.01 0.06 -0.12 0.03 -0.19 0.00 0.06 -0.01 -0.08 35 1 -0.04 0.12 0.03 -0.18 -0.30 0.08 -0.09 -0.01 0.05 36 1 0.24 -0.04 0.01 0.01 -0.01 -0.05 -0.17 0.02 0.06 37 1 0.08 0.00 0.00 -0.03 0.06 0.02 0.19 -0.29 -0.11 38 1 0.07 0.01 0.02 -0.02 -0.04 0.05 0.12 0.16 -0.19 39 1 -0.01 0.00 0.00 -0.04 0.01 0.03 0.22 -0.01 -0.06 40 1 0.08 0.01 0.01 -0.02 -0.01 -0.04 0.16 0.10 0.22 41 1 -0.01 -0.01 -0.00 -0.01 -0.06 -0.01 0.05 0.25 0.06 42 1 -0.44 0.29 -0.35 -0.16 0.15 -0.18 0.05 -0.07 0.11 43 1 0.11 0.53 0.17 0.13 0.26 0.07 -0.06 -0.13 -0.03 31 32 33 A A A Frequencies -- 463.2776 487.1125 512.1909 Red. masses -- 5.5628 4.9429 1.2738 Frc consts -- 0.7034 0.6910 0.1969 IR Inten -- 4.3605 15.1950 66.0773 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.04 -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 -0.03 0.01 0.03 -0.01 -0.02 -0.00 4 8 -0.00 -0.03 -0.02 -0.06 0.01 -0.03 0.03 -0.02 -0.01 5 1 -0.00 -0.04 0.04 -0.10 0.13 0.27 -0.03 -0.09 0.97 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 -0.07 0.06 -0.02 -0.06 0.05 0.00 -0.01 -0.01 10 7 -0.11 -0.01 -0.06 -0.01 0.00 -0.02 -0.01 0.02 0.04 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.02 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 0.06 0.06 -0.02 -0.00 0.00 -0.01 0.01 15 6 -0.04 -0.00 0.06 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 -0.01 0.03 -0.00 0.04 0.02 -0.03 18 6 -0.06 0.04 -0.00 0.09 0.02 -0.09 -0.03 0.02 -0.01 19 6 0.05 -0.02 -0.06 -0.22 -0.03 0.20 0.01 -0.01 -0.03 20 6 -0.03 -0.01 0.00 0.19 -0.07 -0.13 -0.01 0.01 -0.01 21 6 0.06 -0.01 0.09 -0.01 0.01 -0.01 0.01 0.01 -0.01 22 6 -0.11 -0.01 0.04 -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 -0.02 0.01 24 6 0.06 -0.07 0.07 -0.00 -0.06 0.04 0.02 -0.03 -0.02 25 6 0.27 0.11 0.06 0.02 0.04 0.01 -0.00 -0.01 -0.04 26 6 0.02 0.06 -0.03 0.00 0.03 -0.01 0.00 0.01 -0.03 27 6 -0.17 -0.03 -0.06 -0.02 -0.00 -0.01 0.01 0.01 -0.03 28 6 0.09 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.01 30 6 0.01 0.09 0.01 -0.00 0.05 0.00 0.00 -0.01 -0.02 31 6 0.29 -0.02 0.06 0.03 -0.04 0.01 -0.02 0.00 0.04 32 1 -0.02 -0.00 -0.01 0.03 0.02 0.02 0.00 -0.00 0.00 33 1 0.03 0.00 -0.00 -0.06 -0.01 -0.02 -0.00 0.01 0.01 34 1 0.07 0.03 -0.09 -0.47 0.01 0.25 -0.03 0.01 0.10 35 1 -0.10 0.05 0.05 0.21 0.04 -0.18 -0.11 0.02 0.06 36 1 0.16 -0.01 0.09 -0.06 0.01 -0.03 -0.02 0.01 -0.04 37 1 -0.20 -0.14 -0.14 -0.00 -0.11 -0.04 0.02 -0.03 -0.00 38 1 -0.13 0.04 -0.12 -0.00 0.03 -0.04 0.00 0.01 -0.02 39 1 -0.41 -0.09 -0.13 -0.04 -0.01 -0.02 0.03 -0.01 -0.04 40 1 -0.44 -0.04 -0.01 -0.05 0.01 0.04 0.03 -0.01 -0.03 41 1 -0.17 0.08 -0.01 -0.02 0.05 0.00 0.00 -0.00 -0.01 42 1 -0.03 0.01 -0.00 -0.10 0.14 -0.15 -0.03 -0.01 0.00 43 1 0.03 0.02 0.00 0.20 0.24 0.05 -0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 534.5634 536.7893 557.2096 Red. masses -- 6.7105 5.2498 6.0115 Frc consts -- 1.1298 0.8912 1.0997 IR Inten -- 208.8111 580.8322 5.8093 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.19 0.12 0.02 -0.06 -0.07 -0.06 -0.06 0.01 2 9 -0.03 0.02 -0.05 -0.04 0.02 -0.04 0.02 0.00 0.04 3 9 0.06 -0.03 0.06 0.06 -0.04 0.08 -0.02 0.04 0.00 4 8 0.00 -0.05 0.07 0.06 -0.08 0.04 0.07 0.01 -0.03 5 1 0.05 -0.08 -0.54 0.07 -0.28 0.45 0.13 -0.22 -0.19 6 7 -0.00 0.00 0.01 -0.02 -0.00 0.00 -0.03 -0.01 -0.02 7 7 -0.00 0.00 0.01 0.03 0.01 -0.01 0.06 -0.00 -0.02 8 7 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 7 0.02 -0.13 -0.02 -0.01 0.02 0.02 -0.13 0.05 -0.00 10 7 -0.05 0.07 0.14 0.03 -0.05 -0.13 -0.10 0.01 0.05 11 6 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 12 6 -0.00 -0.00 0.01 0.03 0.01 0.01 0.05 0.01 -0.01 13 6 -0.04 -0.01 -0.02 -0.11 -0.03 -0.02 -0.17 -0.04 -0.01 14 6 -0.03 -0.02 -0.07 -0.09 -0.03 -0.04 -0.16 0.06 -0.02 15 6 0.00 0.11 -0.07 -0.00 0.13 -0.08 -0.03 -0.03 -0.03 16 6 0.02 -0.06 0.05 0.02 -0.05 0.06 -0.02 -0.04 -0.01 17 6 0.00 -0.11 0.04 0.06 -0.11 -0.00 0.06 -0.00 -0.01 18 6 0.05 -0.11 0.04 0.03 -0.11 0.04 0.03 -0.00 0.04 19 6 -0.07 0.22 -0.04 -0.11 0.24 -0.03 -0.02 -0.01 0.08 20 6 -0.03 0.15 -0.06 0.02 0.17 -0.11 0.12 -0.04 -0.07 21 6 0.04 -0.10 -0.06 0.05 -0.04 0.00 0.02 0.13 0.06 22 6 -0.02 -0.06 -0.04 -0.01 0.00 0.01 0.30 0.07 0.10 23 6 -0.02 -0.12 0.05 0.01 0.04 -0.05 0.09 0.01 0.02 24 6 -0.00 -0.11 -0.04 -0.03 0.04 0.04 -0.14 0.01 -0.06 25 6 0.04 -0.03 -0.12 -0.02 0.04 0.11 -0.01 -0.03 -0.05 26 6 0.03 0.03 -0.12 -0.02 -0.01 0.11 0.11 0.01 -0.04 27 6 0.01 0.03 -0.12 -0.02 -0.02 0.10 -0.07 -0.01 -0.07 28 6 -0.02 0.02 0.05 0.01 -0.02 -0.04 -0.11 -0.01 -0.01 29 6 0.01 -0.07 -0.07 -0.03 0.07 0.06 -0.06 -0.05 -0.05 30 6 0.04 -0.05 -0.09 -0.03 0.07 0.08 0.10 -0.02 -0.02 31 6 -0.01 0.01 0.16 0.03 -0.03 -0.12 0.21 0.07 0.10 32 1 -0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 -0.00 0.00 0.01 0.05 0.01 0.02 0.11 0.00 0.00 34 1 0.14 -0.06 0.11 0.03 -0.06 0.31 -0.15 -0.04 0.04 35 1 0.06 -0.27 -0.09 -0.04 -0.30 -0.04 -0.00 0.00 0.08 36 1 0.20 -0.10 0.01 0.21 -0.04 0.00 -0.13 0.13 0.01 37 1 0.03 -0.19 -0.03 0.08 0.04 -0.03 0.21 0.04 0.10 38 1 0.03 0.02 -0.08 -0.02 -0.00 0.07 0.25 0.03 0.02 39 1 0.02 -0.06 -0.18 -0.06 0.05 0.15 0.02 -0.03 -0.08 40 1 0.02 -0.06 -0.16 -0.05 0.06 0.15 0.04 -0.03 -0.08 41 1 0.02 -0.02 -0.07 -0.03 0.04 0.06 0.24 0.01 0.02 42 1 -0.06 -0.00 -0.01 -0.12 -0.04 0.04 -0.02 -0.11 0.14 43 1 -0.05 0.00 -0.01 -0.15 -0.05 -0.01 -0.35 -0.20 -0.01 37 38 39 A A A Frequencies -- 564.8512 570.2298 581.0459 Red. masses -- 4.5898 6.6182 3.5654 Frc consts -- 0.8628 1.2679 0.7092 IR Inten -- 12.5713 14.9542 84.8446 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 0.03 0.00 2 9 0.02 -0.01 -0.03 -0.01 0.00 0.02 -0.03 -0.00 0.02 3 9 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.01 0.00 4 8 -0.04 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 0.02 5 1 -0.09 0.14 0.32 0.03 -0.03 -0.13 -0.02 0.09 -0.15 6 7 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 7 7 -0.05 0.00 0.02 0.02 -0.00 -0.00 -0.02 0.00 0.01 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.04 -0.08 -0.05 0.03 -0.04 0.01 0.10 -0.02 -0.02 10 7 -0.04 -0.06 -0.07 0.02 -0.13 0.06 -0.06 -0.01 -0.05 11 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.01 12 6 -0.05 -0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 0.00 13 6 0.11 0.02 -0.01 -0.03 -0.01 0.00 0.06 0.01 -0.01 14 6 0.09 -0.03 -0.05 -0.03 0.02 0.02 0.05 -0.00 -0.01 15 6 0.04 0.01 -0.02 -0.03 -0.01 0.03 -0.05 0.00 0.06 16 6 0.04 0.00 -0.02 -0.03 0.01 0.02 -0.06 0.02 0.04 17 6 -0.15 0.00 0.10 0.11 0.00 -0.08 0.19 -0.00 -0.15 18 6 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.04 0.01 0.03 19 6 0.05 0.02 -0.05 -0.02 -0.02 0.02 0.01 -0.02 -0.01 20 6 -0.13 0.03 0.10 0.06 -0.02 -0.05 0.02 -0.00 -0.02 21 6 -0.04 -0.07 -0.11 0.01 0.00 0.03 -0.00 -0.04 -0.04 22 6 0.21 -0.06 -0.00 -0.07 -0.03 -0.01 -0.12 -0.04 -0.06 23 6 0.06 -0.02 0.03 -0.02 -0.03 0.01 -0.00 0.01 0.01 24 6 -0.08 -0.03 0.00 0.02 -0.02 0.01 0.02 0.00 0.00 25 6 -0.07 0.03 0.03 -0.00 0.12 -0.05 -0.14 -0.03 -0.00 26 6 0.04 0.03 0.07 -0.02 0.11 -0.04 0.02 -0.01 0.04 27 6 -0.05 -0.06 0.08 0.02 -0.19 0.11 -0.01 0.02 0.01 28 6 -0.09 -0.06 -0.02 0.03 -0.15 0.07 -0.17 -0.01 -0.05 29 6 -0.05 -0.02 0.04 0.03 -0.22 0.05 -0.02 0.04 0.01 30 6 0.04 0.06 0.04 -0.01 0.09 -0.06 0.04 0.00 0.03 31 6 0.17 0.11 -0.06 -0.07 0.48 -0.19 0.20 -0.03 0.04 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 -0.04 -0.00 0.00 34 1 0.27 -0.00 -0.13 -0.17 0.01 0.08 -0.26 0.03 0.14 35 1 0.23 0.02 -0.21 -0.18 0.00 0.16 -0.35 0.00 0.30 36 1 -0.35 -0.06 -0.17 0.12 -0.00 0.09 0.12 -0.05 0.02 37 1 0.11 -0.07 -0.02 -0.02 -0.05 -0.03 -0.05 0.01 -0.01 38 1 0.20 0.07 0.04 -0.01 0.13 -0.22 0.33 0.04 0.12 39 1 0.05 -0.03 0.11 0.05 -0.33 -0.00 0.26 0.10 0.10 40 1 0.05 -0.01 0.14 -0.02 -0.26 0.21 0.25 0.08 0.06 41 1 0.18 0.10 0.08 -0.08 0.23 0.04 0.33 0.03 0.07 42 1 0.01 0.06 -0.09 0.01 -0.02 0.03 0.05 0.02 -0.03 43 1 0.19 0.10 0.00 -0.06 -0.04 -0.00 0.08 0.03 -0.00 40 41 42 A A A Frequencies -- 584.0825 596.7078 624.7523 Red. masses -- 5.0089 4.5161 7.3222 Frc consts -- 1.0068 0.9474 1.6839 IR Inten -- 40.6531 76.6614 706.4249 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.09 0.02 -0.02 -0.01 -0.04 -0.00 -0.11 -0.00 2 9 -0.01 -0.04 0.04 -0.04 0.06 -0.01 -0.09 -0.16 -0.09 3 9 -0.03 0.05 -0.03 0.03 -0.08 0.05 -0.03 0.04 -0.06 4 8 0.01 0.06 0.03 -0.06 -0.06 -0.00 -0.06 -0.08 -0.03 5 1 0.02 0.05 -0.13 -0.08 0.11 -0.29 -0.11 0.13 0.08 6 7 0.01 0.01 0.03 0.01 -0.00 -0.01 0.04 0.00 0.01 7 7 -0.02 0.01 0.02 -0.02 -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 0.00 9 7 -0.06 -0.13 -0.11 -0.08 0.07 0.00 -0.05 0.09 0.14 10 7 0.07 -0.00 -0.07 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 -0.02 -0.00 0.02 -0.02 0.00 -0.01 -0.08 0.00 -0.01 13 6 -0.01 -0.01 -0.05 0.11 0.03 0.04 0.19 0.02 0.03 14 6 -0.00 0.04 -0.11 0.09 -0.06 0.10 0.11 -0.06 0.00 15 6 -0.10 -0.05 0.01 0.03 0.08 0.12 -0.02 -0.06 -0.04 16 6 -0.09 -0.04 -0.02 0.01 0.11 0.11 -0.10 -0.09 -0.05 17 6 0.16 0.00 -0.13 0.14 -0.02 -0.10 0.04 -0.04 -0.12 18 6 0.02 0.03 0.11 -0.12 -0.05 -0.09 0.11 0.06 0.22 19 6 0.08 0.01 0.05 -0.09 -0.05 -0.11 0.15 0.35 0.05 20 6 0.03 -0.05 0.01 0.00 0.07 -0.05 -0.11 0.02 0.04 21 6 0.05 0.00 -0.11 -0.09 -0.09 0.04 -0.03 0.08 0.01 22 6 0.21 -0.07 -0.07 0.19 -0.03 0.13 0.01 0.17 0.11 23 6 0.01 -0.04 0.04 0.03 0.05 -0.01 0.01 -0.04 -0.03 24 6 -0.05 -0.04 -0.00 -0.04 0.04 -0.02 0.00 -0.02 0.04 25 6 0.10 0.03 0.08 0.06 -0.01 -0.01 0.01 0.01 -0.02 26 6 -0.03 -0.00 0.08 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 0.14 0.03 0.01 0.06 0.02 0.01 0.01 -0.01 0.01 29 6 -0.01 0.06 0.03 -0.00 -0.01 -0.02 0.01 -0.03 -0.03 30 6 -0.04 0.02 0.04 0.00 -0.02 -0.01 0.01 0.01 -0.05 31 6 -0.11 -0.10 -0.07 -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 -0.05 0.00 0.03 -0.04 -0.00 -0.02 -0.21 0.01 -0.02 34 1 -0.29 -0.04 0.05 -0.08 0.11 0.21 -0.21 -0.09 0.01 35 1 -0.24 0.07 0.36 -0.33 -0.14 0.04 0.01 0.08 0.32 36 1 -0.08 -0.00 -0.08 -0.45 -0.08 -0.07 -0.10 0.11 -0.18 37 1 0.09 -0.09 -0.01 0.02 0.07 0.02 -0.02 -0.01 -0.01 38 1 -0.29 -0.05 0.03 -0.10 -0.04 -0.04 0.01 0.02 -0.09 39 1 -0.28 0.02 0.06 -0.12 -0.03 -0.07 0.01 -0.06 -0.09 40 1 -0.25 0.01 0.02 -0.11 -0.03 -0.07 -0.01 -0.04 -0.04 41 1 -0.27 -0.05 -0.03 -0.10 -0.04 -0.03 -0.01 0.03 -0.03 42 1 0.07 -0.05 0.01 -0.03 0.09 -0.07 0.04 0.09 -0.10 43 1 -0.13 -0.09 -0.04 0.28 0.17 0.04 0.35 0.16 0.03 43 44 45 A A A Frequencies -- 651.1352 660.8861 672.6792 Red. masses -- 6.4321 6.7238 3.5018 Frc consts -- 1.6067 1.7303 0.9336 IR Inten -- 265.8814 173.8591 24.9289 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.05 -0.01 -0.05 0.05 -0.01 -0.00 0.01 2 9 0.03 0.07 0.04 0.03 0.05 0.04 -0.01 -0.01 -0.02 3 9 0.05 -0.02 0.05 0.04 -0.01 0.04 -0.00 -0.00 0.00 4 8 -0.01 -0.09 0.00 -0.01 -0.07 0.00 -0.01 -0.02 -0.01 5 1 0.00 -0.07 -0.31 0.01 -0.07 -0.20 -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 -0.06 0.01 0.00 0.09 0.00 0.04 8 7 0.05 -0.00 -0.00 0.08 -0.00 0.00 -0.16 0.00 -0.04 9 7 -0.03 -0.01 0.01 0.03 -0.06 0.04 -0.16 -0.03 -0.05 10 7 0.00 0.03 -0.03 0.01 -0.05 -0.00 -0.00 -0.01 -0.00 11 6 0.01 0.01 0.02 0.01 0.00 0.01 0.01 0.01 0.03 12 6 -0.04 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 -0.04 -0.00 -0.01 -0.06 14 6 0.02 -0.04 -0.08 0.01 -0.02 -0.07 0.04 -0.02 0.01 15 6 0.04 0.03 -0.02 0.05 0.02 -0.04 0.00 -0.00 0.02 16 6 -0.01 0.04 0.05 -0.02 0.02 0.04 0.00 0.00 0.01 17 6 0.05 -0.00 0.00 0.04 0.00 -0.00 -0.00 -0.01 -0.01 18 6 -0.07 -0.04 -0.07 -0.06 -0.03 -0.05 0.01 0.00 0.01 19 6 -0.02 -0.10 -0.09 -0.00 -0.09 -0.07 -0.00 0.03 0.00 20 6 -0.07 0.05 0.05 -0.08 0.03 0.06 0.00 0.00 -0.01 21 6 0.04 0.26 -0.13 0.02 0.21 -0.11 0.03 0.05 -0.01 22 6 0.02 0.22 -0.08 -0.02 0.17 -0.08 0.08 0.02 -0.00 23 6 -0.02 -0.07 0.03 0.01 -0.11 0.03 -0.03 -0.02 -0.00 24 6 0.05 -0.07 0.02 -0.04 -0.08 0.00 0.26 -0.01 0.07 25 6 -0.01 0.06 -0.02 0.01 -0.05 0.02 0.00 -0.00 0.00 26 6 -0.07 0.19 0.12 0.07 -0.18 -0.14 -0.07 -0.03 -0.04 27 6 -0.03 -0.02 0.20 0.03 0.02 -0.22 0.05 0.01 -0.02 28 6 -0.00 -0.05 0.02 0.01 0.05 -0.01 -0.07 -0.01 -0.02 29 6 0.05 -0.13 -0.11 -0.08 0.17 0.17 0.03 0.04 0.04 30 6 0.02 0.07 -0.20 -0.04 -0.04 0.27 -0.07 -0.01 0.03 31 6 0.02 -0.16 0.05 -0.02 0.19 -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 0.03 33 1 -0.13 0.02 0.03 -0.21 0.02 0.01 0.44 -0.02 0.10 34 1 0.00 0.04 0.05 -0.04 0.02 0.05 0.03 0.00 -0.02 35 1 -0.15 -0.10 -0.04 -0.12 -0.07 -0.03 -0.00 -0.00 0.01 36 1 0.13 0.28 -0.31 0.18 0.22 -0.22 -0.18 0.06 -0.10 37 1 -0.13 -0.06 0.03 0.07 -0.15 -0.00 -0.56 -0.04 -0.15 38 1 -0.03 0.20 0.07 0.03 -0.19 -0.09 0.09 -0.01 -0.00 39 1 0.01 -0.05 0.18 -0.02 0.04 -0.21 0.26 0.05 0.03 40 1 0.06 -0.14 -0.04 -0.12 0.17 0.14 0.23 0.07 0.09 41 1 0.03 0.11 -0.16 -0.06 -0.06 0.24 0.06 0.01 0.05 42 1 -0.10 0.01 -0.08 -0.07 0.00 -0.05 -0.01 -0.00 -0.09 43 1 0.02 0.06 -0.01 -0.00 0.04 0.01 0.07 0.00 -0.11 46 47 48 A A A Frequencies -- 675.9143 698.1626 698.6375 Red. masses -- 3.7298 3.8498 5.8154 Frc consts -- 1.0040 1.1056 1.6724 IR Inten -- 8.8551 38.7505 57.7829 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 0.04 2 9 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.03 -0.05 3 9 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.04 -0.01 0.02 4 8 0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.06 -0.02 5 1 0.02 -0.06 0.01 0.00 0.01 -0.01 -0.05 0.04 0.05 6 7 0.14 -0.02 -0.01 0.24 -0.01 0.04 0.05 0.01 0.04 7 7 -0.11 0.00 -0.04 0.26 -0.00 0.03 0.05 0.01 0.03 8 7 0.23 -0.01 0.05 -0.12 0.00 -0.02 -0.04 -0.00 -0.02 9 7 -0.12 -0.01 -0.04 -0.00 0.00 -0.00 0.08 -0.05 -0.02 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.02 -0.00 -0.03 -0.27 0.01 -0.03 -0.06 0.01 0.02 12 6 -0.17 0.02 -0.04 -0.08 0.01 0.00 -0.02 -0.01 0.02 13 6 -0.03 0.00 0.04 -0.01 -0.01 -0.01 0.09 -0.01 -0.05 14 6 -0.05 0.02 -0.01 0.01 0.00 0.01 0.07 -0.04 0.03 15 6 -0.07 0.01 0.04 0.06 -0.00 -0.05 -0.24 0.01 0.29 16 6 0.02 -0.01 -0.02 -0.02 -0.00 0.01 0.10 0.03 -0.02 17 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 -0.10 -0.01 0.05 18 6 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.08 0.02 -0.05 19 6 -0.03 -0.00 0.02 0.02 -0.00 -0.02 -0.11 0.08 0.09 20 6 0.07 -0.01 -0.05 -0.05 0.01 0.04 0.25 -0.04 -0.22 21 6 0.03 -0.02 0.04 -0.00 -0.01 0.01 -0.02 0.13 -0.06 22 6 0.05 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.07 -0.08 23 6 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.04 0.01 24 6 0.20 0.02 0.05 0.00 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 0.03 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.02 30 6 -0.05 -0.01 -0.00 -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 -0.00 -0.02 32 1 -0.13 0.00 -0.04 -0.82 0.03 -0.10 -0.18 0.01 0.00 33 1 -0.63 0.03 -0.11 -0.25 0.02 -0.00 -0.05 0.01 0.04 34 1 0.08 -0.01 -0.05 -0.10 0.00 0.05 0.54 0.03 -0.26 35 1 0.04 -0.01 -0.03 -0.00 0.00 0.00 0.02 0.02 0.01 36 1 -0.08 -0.02 0.05 0.01 -0.01 0.01 -0.12 0.15 -0.19 37 1 -0.41 0.00 -0.11 -0.01 0.00 -0.00 0.14 -0.05 0.03 38 1 0.06 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.03 39 1 0.20 0.03 0.03 0.00 0.00 0.00 -0.09 0.00 0.00 40 1 0.19 0.04 0.05 0.00 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 -0.00 -0.01 -0.03 0.06 0.01 -0.11 43 1 -0.14 -0.01 0.11 0.01 -0.01 -0.03 0.17 0.04 -0.07 49 50 51 A A A Frequencies -- 729.2919 743.6552 776.6983 Red. masses -- 6.9697 3.0278 6.7081 Frc consts -- 2.1841 0.9866 2.3843 IR Inten -- 200.8361 4.9837 21.5400 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 -0.00 -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 -0.04 6 7 0.00 -0.03 -0.11 0.00 -0.00 -0.01 -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 0.06 -0.16 -0.18 -0.02 -0.01 -0.02 0.00 0.02 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 0.05 -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 -0.20 14 6 -0.03 -0.03 0.22 -0.00 0.00 0.01 -0.02 0.01 -0.06 15 6 0.15 -0.01 0.03 0.01 0.00 -0.01 0.21 0.12 0.08 16 6 0.03 0.07 0.06 0.00 0.00 0.00 0.12 0.30 0.16 17 6 -0.01 -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 0.09 0.00 0.00 0.01 0.00 0.08 -0.06 0.09 20 6 -0.06 -0.00 0.03 -0.01 0.00 0.00 0.02 -0.02 0.06 21 6 -0.01 0.28 0.12 0.02 0.01 0.02 0.01 -0.03 -0.02 22 6 0.05 -0.09 -0.14 -0.02 -0.01 -0.01 -0.02 0.02 0.00 23 6 -0.01 0.03 0.01 0.07 0.01 0.02 0.00 -0.01 0.00 24 6 0.00 0.03 -0.08 0.08 0.01 0.01 -0.01 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.22 -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 0.00 0.23 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 -0.01 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 -0.02 0.03 33 1 0.05 -0.01 -0.17 -0.00 0.00 -0.01 -0.16 0.02 0.08 34 1 -0.07 0.07 0.15 -0.02 0.00 0.02 0.21 0.30 0.42 35 1 0.05 0.04 0.02 0.01 0.00 -0.00 0.16 0.14 0.19 36 1 0.04 0.27 0.22 -0.04 0.01 0.01 -0.12 -0.03 -0.02 37 1 0.07 0.03 0.01 -0.60 0.01 -0.15 0.01 -0.02 0.00 38 1 -0.06 -0.00 0.09 0.40 0.07 0.08 -0.02 -0.01 -0.02 39 1 0.01 0.05 0.07 -0.22 -0.03 -0.04 -0.00 -0.01 -0.00 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 0.36 0.06 0.08 -0.02 0.00 -0.01 42 1 -0.20 0.08 0.25 -0.02 -0.00 0.02 -0.14 -0.07 -0.16 43 1 0.09 0.15 0.32 -0.01 0.00 0.02 -0.17 -0.03 -0.15 52 53 54 A A A Frequencies -- 786.2401 800.1767 804.6958 Red. masses -- 6.7355 3.1622 1.8139 Frc consts -- 2.4532 1.1929 0.6920 IR Inten -- 17.1150 51.5031 57.9221 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 0.01 -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 -0.02 -0.02 -0.03 -0.03 -0.02 0.01 0.01 0.01 4 8 0.01 0.07 0.03 0.00 0.05 0.03 -0.00 -0.02 -0.01 5 1 0.01 0.05 0.00 0.01 0.05 0.03 -0.00 -0.03 -0.03 6 7 0.00 -0.01 -0.04 0.01 -0.02 -0.07 -0.00 0.01 0.03 7 7 0.01 -0.02 -0.02 0.02 -0.04 -0.03 -0.01 0.01 0.01 8 7 -0.03 0.01 0.04 -0.06 0.02 0.06 0.02 -0.01 -0.02 9 7 -0.04 0.16 0.04 -0.05 0.01 0.02 -0.02 -0.01 -0.02 10 7 0.05 -0.06 -0.17 -0.01 0.02 0.05 0.01 -0.00 -0.01 11 6 0.00 -0.01 -0.03 0.00 -0.02 -0.05 -0.00 0.01 0.02 12 6 0.00 0.01 -0.03 0.00 0.03 -0.04 0.00 -0.01 0.02 13 6 -0.01 0.04 0.12 -0.00 0.05 0.20 0.01 -0.02 -0.08 14 6 -0.01 -0.01 -0.03 0.00 -0.02 -0.07 -0.00 0.01 0.03 15 6 -0.01 0.02 0.00 -0.02 0.04 0.02 0.01 -0.01 -0.00 16 6 -0.00 0.02 0.01 -0.01 0.05 0.03 0.01 -0.02 -0.01 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 0.01 -0.01 20 6 0.02 -0.00 0.00 0.03 -0.00 -0.00 -0.01 -0.00 0.00 21 6 -0.01 -0.15 -0.07 -0.01 -0.08 -0.15 -0.02 0.04 0.05 22 6 0.01 0.10 0.06 0.05 0.08 -0.01 0.02 -0.03 0.01 23 6 -0.01 -0.15 -0.05 -0.10 -0.03 -0.02 -0.16 0.01 -0.04 24 6 0.07 -0.08 -0.13 0.07 -0.02 0.06 0.11 0.01 0.02 25 6 0.04 -0.07 -0.18 -0.05 0.01 0.05 -0.05 -0.01 -0.02 26 6 -0.04 0.28 -0.00 0.02 -0.09 -0.00 0.00 0.03 -0.00 27 6 -0.04 0.21 -0.01 -0.01 -0.08 -0.00 -0.03 0.01 -0.01 28 6 -0.02 0.04 0.10 0.05 -0.01 -0.02 0.06 0.01 0.02 29 6 -0.01 -0.15 0.15 -0.03 0.06 -0.04 -0.04 -0.02 0.00 30 6 -0.01 -0.18 0.19 -0.01 0.07 -0.06 -0.01 -0.02 0.01 31 6 0.03 -0.05 -0.13 -0.02 0.02 0.03 -0.02 -0.01 -0.01 32 1 -0.01 0.01 -0.02 -0.01 0.01 -0.04 0.01 -0.01 0.01 33 1 0.09 -0.02 -0.07 0.17 -0.02 -0.10 -0.07 0.01 0.04 34 1 0.09 0.02 -0.01 0.29 0.05 -0.08 -0.10 -0.01 0.03 35 1 0.00 0.02 0.04 -0.08 0.03 0.13 0.02 -0.01 -0.04 36 1 0.21 -0.14 -0.12 0.43 -0.08 -0.20 -0.07 0.03 0.10 37 1 0.03 -0.09 0.05 0.47 -0.05 0.09 0.84 0.03 0.23 38 1 -0.08 0.25 0.25 0.15 -0.05 -0.06 0.16 0.05 0.06 39 1 0.00 0.09 -0.11 0.04 -0.03 0.04 0.05 0.02 -0.01 40 1 0.02 -0.14 0.01 0.05 0.07 0.04 0.10 0.00 0.02 41 1 -0.08 0.07 0.39 0.17 0.03 -0.08 0.22 0.03 0.08 42 1 0.01 0.02 0.16 -0.01 0.05 0.24 0.01 -0.02 -0.10 43 1 -0.06 -0.01 0.12 -0.07 0.01 0.21 0.04 -0.00 -0.09 55 56 57 A A A Frequencies -- 845.9798 850.0930 859.5381 Red. masses -- 1.4627 1.3463 1.6413 Frc consts -- 0.6168 0.5732 0.7144 IR Inten -- 150.9614 11.6248 258.0555 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 0.02 2 9 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.00 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 -0.00 -0.00 0.00 0.01 0.02 -0.00 5 1 -0.00 -0.00 0.05 0.00 -0.01 -0.00 -0.00 0.04 0.03 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 -0.03 -0.00 0.01 14 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 15 6 0.03 0.01 -0.06 -0.00 0.00 0.00 0.01 -0.02 0.02 16 6 -0.13 -0.01 0.08 0.01 0.00 -0.01 -0.04 0.00 0.05 17 6 0.03 -0.00 -0.03 -0.01 -0.00 0.00 0.09 0.01 -0.06 18 6 0.04 0.02 -0.03 0.00 -0.00 0.00 -0.14 0.01 0.08 19 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 20 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.02 21 6 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.03 -0.01 -0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.00 -0.02 -0.04 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.00 -0.00 -0.02 25 6 0.01 0.00 -0.00 0.06 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 0.00 27 6 -0.01 0.01 -0.01 -0.09 -0.01 -0.02 -0.01 -0.01 0.01 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 0.00 0.01 0.00 0.02 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.00 0.01 -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 0.01 -0.00 -0.00 33 1 -0.07 0.01 0.01 0.01 -0.00 0.00 0.04 -0.00 -0.00 34 1 0.78 -0.03 -0.47 -0.06 0.00 0.04 0.28 -0.00 -0.16 35 1 -0.23 0.03 0.22 -0.01 -0.00 0.01 0.63 0.00 -0.61 36 1 -0.01 0.02 0.09 0.04 0.00 0.01 -0.20 -0.00 -0.08 37 1 -0.01 0.04 0.04 0.01 0.01 0.03 0.06 -0.04 -0.05 38 1 0.04 0.02 0.02 0.63 0.12 0.13 0.04 -0.00 0.00 39 1 0.04 0.01 -0.01 0.60 0.11 0.12 0.04 0.01 0.03 40 1 -0.01 -0.02 -0.02 -0.26 -0.05 -0.06 -0.04 0.01 0.01 41 1 -0.01 -0.01 0.01 -0.26 -0.04 -0.05 -0.03 0.01 -0.01 42 1 -0.03 -0.01 -0.03 0.01 0.00 -0.00 -0.04 -0.01 0.03 43 1 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.04 -0.01 0.01 58 59 60 A A A Frequencies -- 864.6787 871.6900 873.5093 Red. masses -- 1.5099 1.7170 2.4505 Frc consts -- 0.6651 0.7687 1.1016 IR Inten -- 41.1388 103.8692 253.7630 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 0.01 0.01 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 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.09 0.00 5 1 -0.00 -0.04 0.01 -0.00 -0.06 0.01 -0.01 -0.17 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 -0.01 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 9 7 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.03 -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 0.01 0.01 12 6 -0.19 0.00 -0.02 0.02 -0.01 0.00 0.04 -0.02 0.01 13 6 0.02 0.01 -0.02 0.05 0.03 -0.00 0.14 0.07 -0.01 14 6 -0.02 0.01 -0.01 -0.03 0.01 -0.00 -0.08 0.04 -0.01 15 6 -0.01 0.01 -0.01 -0.03 0.03 -0.02 -0.07 0.08 -0.06 16 6 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.05 -0.03 17 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.03 18 6 0.01 -0.01 0.01 -0.01 -0.02 0.04 -0.01 -0.05 0.09 19 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.06 0.02 20 6 0.01 0.01 0.00 0.02 0.01 0.00 0.04 0.03 0.01 21 6 -0.00 0.01 0.01 -0.03 0.01 -0.00 -0.08 0.03 -0.01 22 6 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.03 -0.02 0.02 23 6 -0.00 0.01 0.01 0.03 0.01 0.03 -0.02 0.04 0.04 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.01 0.04 0.01 0.04 25 6 0.00 0.00 0.00 0.11 0.02 0.02 -0.06 -0.01 -0.01 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 0.01 -0.01 0.02 0.02 -0.02 28 6 0.00 0.00 0.00 0.07 0.01 0.02 -0.04 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.03 -0.02 0.06 -0.02 0.01 30 6 -0.00 -0.01 0.00 -0.09 -0.03 -0.02 0.05 -0.01 0.02 31 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 0.02 0.00 0.00 32 1 0.10 -0.01 0.01 -0.01 0.01 0.00 -0.03 0.02 0.01 33 1 0.96 -0.08 0.08 -0.10 0.00 -0.01 -0.18 -0.01 -0.02 34 1 0.03 0.01 0.00 0.02 0.02 0.01 0.06 0.05 0.03 35 1 0.03 -0.00 0.00 0.16 -0.00 -0.10 0.34 -0.00 -0.19 36 1 0.00 0.01 0.04 0.18 0.00 0.06 0.50 0.01 0.19 37 1 -0.01 0.02 0.02 -0.16 0.02 0.00 -0.06 0.07 0.07 38 1 -0.01 0.01 0.00 0.12 0.03 0.03 -0.11 -0.01 -0.02 39 1 -0.00 0.00 -0.01 0.14 0.02 0.02 -0.12 -0.02 -0.06 40 1 0.02 -0.01 -0.00 0.67 0.10 0.13 -0.34 -0.08 -0.10 41 1 0.02 -0.00 0.01 0.53 0.08 0.11 -0.28 -0.06 -0.05 42 1 0.05 0.00 -0.01 0.11 0.01 -0.01 0.30 0.03 -0.02 43 1 -0.01 -0.01 -0.01 0.03 -0.02 -0.02 0.08 -0.04 -0.07 61 62 63 A A A Frequencies -- 897.3063 902.8562 909.6373 Red. masses -- 2.1170 1.4108 5.2005 Frc consts -- 1.0043 0.6776 2.5353 IR Inten -- 249.4973 7.0651 57.1124 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.03 -0.01 -0.11 2 9 -0.03 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 4 8 0.02 0.08 -0.01 -0.00 -0.01 0.00 0.02 0.09 0.01 5 1 0.04 -0.05 0.03 -0.01 0.01 -0.00 0.02 0.14 -0.02 6 7 0.01 0.00 0.03 0.04 -0.01 -0.00 0.00 -0.01 -0.01 7 7 0.00 0.03 -0.00 0.03 -0.00 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 9 7 -0.02 -0.00 -0.02 0.00 0.00 0.00 -0.01 -0.17 0.06 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.02 0.01 0.01 -0.18 0.01 -0.02 -0.01 -0.01 -0.01 12 6 -0.02 -0.01 0.01 0.02 -0.00 -0.00 0.01 0.02 -0.01 13 6 -0.00 -0.06 -0.06 0.00 0.01 0.01 -0.09 -0.08 0.04 14 6 -0.03 -0.03 0.07 0.00 0.00 -0.00 0.08 -0.07 -0.04 15 6 0.06 -0.06 0.06 -0.01 0.01 -0.01 0.01 -0.03 0.06 16 6 0.02 -0.03 0.05 -0.00 0.00 -0.00 0.04 -0.02 0.01 17 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 18 6 -0.04 0.05 -0.04 0.00 -0.00 0.00 -0.05 0.03 0.00 19 6 -0.00 0.05 -0.02 0.00 -0.00 0.00 -0.00 0.04 -0.01 20 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 21 6 -0.17 -0.01 -0.04 0.01 0.00 0.00 0.01 0.02 -0.11 22 6 0.06 0.00 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.02 23 6 0.03 -0.01 -0.04 -0.00 -0.00 0.00 -0.06 0.18 0.22 24 6 0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.06 0.05 0.22 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 -0.05 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 0.03 29 6 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.04 -0.17 -0.01 30 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.11 0.03 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.13 -0.03 0.01 0.96 -0.05 0.12 0.03 -0.02 -0.01 33 1 0.04 -0.00 0.04 -0.12 0.01 -0.02 -0.01 0.03 -0.00 34 1 0.04 -0.04 -0.02 -0.00 0.00 -0.00 -0.11 -0.02 0.06 35 1 -0.03 0.02 -0.07 0.00 -0.00 0.01 0.15 0.01 -0.19 36 1 0.88 -0.03 0.15 -0.06 0.00 -0.01 0.16 0.04 -0.27 37 1 -0.11 -0.03 -0.11 0.01 0.00 0.01 -0.10 0.27 0.35 38 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.03 0.08 0.00 39 1 -0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.24 40 1 -0.00 0.02 0.02 -0.00 -0.00 -0.00 0.04 -0.16 -0.15 41 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.12 0.03 42 1 -0.09 -0.02 -0.15 0.02 0.00 0.02 -0.31 -0.01 0.00 43 1 0.10 0.04 -0.05 -0.01 -0.01 -0.00 0.02 0.09 0.12 64 65 66 A A A Frequencies -- 939.3253 951.0114 977.9952 Red. masses -- 3.5831 3.8263 6.8249 Frc consts -- 1.8627 2.0389 3.8461 IR Inten -- 757.3209 82.8140 12.4959 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.05 0.02 0.02 -0.08 -0.00 -0.00 -0.00 2 9 0.03 0.02 0.04 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 -0.03 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 0.03 0.09 -0.01 -0.03 -0.07 -0.00 0.00 0.01 0.00 5 1 0.05 0.00 -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 0.36 0.30 7 7 0.00 0.06 -0.03 -0.00 -0.05 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 0.02 0.11 -0.07 0.01 0.12 -0.05 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 -0.30 12 6 -0.01 0.03 0.01 -0.00 -0.03 -0.01 -0.01 -0.14 0.17 13 6 -0.01 -0.19 0.03 -0.03 0.16 -0.04 0.00 -0.03 0.05 14 6 0.04 -0.08 0.11 -0.01 0.05 -0.02 -0.02 -0.01 0.00 15 6 -0.09 0.08 -0.08 0.07 -0.06 0.06 -0.00 -0.00 0.00 16 6 -0.04 -0.00 -0.07 0.05 -0.08 0.08 -0.00 0.00 -0.00 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.03 -0.00 -0.00 0.00 18 6 0.02 -0.05 0.06 -0.04 0.10 -0.06 0.00 -0.00 0.00 19 6 -0.00 -0.03 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 -0.13 0.20 -0.07 -0.15 0.28 -0.00 0.00 -0.00 24 6 0.02 -0.03 -0.09 0.02 -0.01 -0.06 -0.00 0.00 0.01 25 6 0.01 -0.01 -0.04 0.00 -0.01 -0.03 -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 0.02 -0.03 0.03 -0.00 0.00 -0.00 28 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.01 0.07 0.01 -0.01 0.04 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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.02 -0.07 -0.04 -0.02 0.06 0.03 0.09 -0.11 -0.45 33 1 0.02 0.05 0.06 -0.01 -0.06 -0.05 -0.04 -0.42 -0.32 34 1 -0.06 -0.00 -0.07 0.04 -0.08 0.09 -0.00 0.00 -0.00 35 1 0.17 -0.01 -0.04 -0.05 0.10 -0.05 -0.00 -0.01 0.00 36 1 -0.01 0.01 0.00 0.05 -0.00 0.03 -0.06 -0.00 -0.06 37 1 -0.08 -0.00 0.38 -0.13 0.02 0.52 0.01 0.00 -0.00 38 1 -0.00 -0.04 0.05 0.02 -0.03 0.07 -0.01 -0.00 -0.00 39 1 -0.06 -0.03 0.07 -0.10 -0.03 0.03 0.01 0.00 -0.00 40 1 -0.04 0.06 0.05 -0.03 0.04 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 -0.46 -0.00 -0.28 0.37 -0.01 0.24 -0.01 -0.01 -0.02 43 1 0.39 0.28 0.16 -0.36 -0.24 -0.17 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 982.3398 1001.3814 1005.1576 Red. masses -- 1.3431 1.3411 3.0002 Frc consts -- 0.7636 0.7923 1.7860 IR Inten -- 3.9329 0.8512 271.5075 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 -0.11 0.60 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 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 -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 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.09 -0.05 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.25 -0.05 0.15 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 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.00 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 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 -0.00 -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 0.00 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 -0.14 35 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.10 -0.04 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.25 0.00 -0.04 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.05 38 1 -0.63 -0.12 -0.12 -0.05 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.12 0.14 0.05 0.00 0.01 -0.01 -0.01 0.01 40 1 0.06 0.01 0.02 -0.63 -0.10 -0.13 0.02 0.02 0.01 41 1 -0.06 -0.01 -0.01 0.72 0.10 0.14 -0.03 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.10 -0.07 0.31 43 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.31 -0.21 -0.26 70 71 72 A A A Frequencies -- 1031.6243 1037.2858 1039.2518 Red. masses -- 3.8973 2.9554 3.1202 Frc consts -- 2.4437 1.8735 1.9855 IR Inten -- 1233.7820 21.4736 18.2957 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 -0.00 -0.00 4 8 0.00 0.02 0.00 -0.00 0.03 0.00 -0.01 0.12 -0.01 5 1 -0.00 -0.00 0.15 0.02 -0.07 0.02 0.08 -0.31 -0.05 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 -0.01 0.00 -0.01 -0.05 0.02 8 7 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.04 -0.00 -0.00 -0.04 0.01 0.02 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 13 6 0.01 0.02 -0.00 0.02 0.02 -0.01 0.06 0.10 -0.06 14 6 -0.02 -0.01 -0.08 -0.04 -0.03 0.01 -0.17 -0.16 0.24 15 6 0.07 -0.16 0.09 0.02 -0.03 0.01 0.02 0.00 -0.04 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 0.05 -0.23 0.06 0.01 -0.04 0.01 0.02 -0.02 0.01 19 6 -0.02 0.11 -0.04 -0.00 0.03 -0.01 -0.00 0.01 -0.00 20 6 -0.07 -0.13 -0.05 -0.02 -0.02 -0.01 -0.02 0.01 -0.00 21 6 -0.02 0.03 0.03 0.01 -0.01 -0.00 0.07 -0.05 -0.03 22 6 0.00 -0.04 -0.01 -0.01 0.02 0.01 -0.01 0.09 -0.01 23 6 -0.01 -0.06 0.06 -0.00 0.04 0.02 -0.00 0.03 0.01 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.01 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.01 26 6 0.01 -0.04 0.01 -0.02 0.19 -0.05 0.01 -0.05 0.01 27 6 -0.00 0.04 -0.02 0.01 -0.18 0.10 -0.00 0.03 -0.02 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 0.00 0.01 29 6 0.01 -0.05 0.01 -0.03 0.19 -0.05 0.00 -0.03 0.02 30 6 -0.00 0.03 -0.02 0.01 -0.17 0.09 -0.00 0.04 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.02 0.09 0.06 33 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 34 1 -0.13 0.28 -0.43 -0.01 0.05 -0.08 0.05 0.01 -0.07 35 1 -0.12 -0.59 -0.04 -0.04 -0.11 0.00 -0.07 -0.04 0.07 36 1 0.07 0.02 0.12 -0.02 0.01 -0.12 -0.17 0.00 -0.62 37 1 -0.04 -0.04 0.09 -0.02 0.09 0.07 -0.01 0.09 0.09 38 1 -0.02 -0.06 0.10 0.02 0.24 -0.35 -0.01 -0.06 0.11 39 1 -0.02 0.10 0.02 0.10 -0.42 -0.09 -0.02 0.09 0.03 40 1 -0.01 -0.06 0.06 0.05 0.25 -0.34 -0.01 -0.05 0.10 41 1 -0.01 0.10 0.03 0.07 -0.43 -0.11 -0.02 0.10 0.02 42 1 0.01 0.01 0.04 0.04 0.01 0.03 0.24 0.01 0.13 43 1 -0.06 -0.05 -0.01 -0.00 -0.04 -0.05 0.06 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.7336 1101.1149 1156.8992 Red. masses -- 4.2732 2.1494 1.3665 Frc consts -- 2.7955 1.5354 1.0776 IR Inten -- 57.5156 31.5746 13.9990 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 0.00 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 -0.02 -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 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.08 -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 -0.03 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.04 0.01 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.05 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.01 -0.46 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.34 0.00 0.02 0.01 0.00 -0.00 -0.00 34 1 -0.01 0.01 -0.03 -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 0.03 -0.01 0.00 0.02 37 1 -0.00 0.02 0.02 -0.15 0.59 0.56 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.06 -0.08 0.32 -0.06 0.02 0.35 39 1 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.11 -0.28 -0.33 40 1 -0.00 0.00 0.00 -0.06 0.05 0.23 -0.10 -0.04 0.51 41 1 -0.00 -0.00 -0.00 -0.02 0.15 0.02 0.15 -0.42 -0.41 42 1 0.14 0.01 0.14 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.22 -0.02 0.15 -0.03 0.02 0.06 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1175.9945 1179.8200 1189.8129 Red. masses -- 1.6609 1.9769 1.9743 Frc consts -- 1.3534 1.6213 1.6467 IR Inten -- 80.4940 11.1517 232.6740 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 -0.01 -0.00 5 1 -0.04 0.14 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 -0.01 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 0.01 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 -0.02 0.00 0.00 0.02 0.05 -0.00 -0.01 -0.00 14 6 -0.02 0.11 0.09 0.01 -0.05 -0.05 0.02 0.03 0.03 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.03 -0.01 -0.04 16 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.02 17 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.04 -0.05 -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 -0.03 -0.02 20 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.14 -0.10 -0.15 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 -0.01 -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 0.16 -0.01 0.01 0.62 0.17 -0.00 -0.01 -0.01 33 1 -0.02 0.28 0.47 -0.04 0.09 0.55 0.00 0.02 0.00 34 1 -0.10 0.01 -0.19 0.05 -0.00 0.10 0.33 0.03 0.55 35 1 -0.01 -0.06 -0.00 0.02 0.05 0.01 0.24 0.56 0.27 36 1 0.02 -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 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 41 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 42 1 0.33 -0.04 -0.43 -0.21 0.03 0.31 -0.00 -0.00 -0.05 43 1 -0.26 0.07 0.32 0.09 -0.02 -0.06 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1216.2342 1218.6940 1242.0355 Red. masses -- 1.2860 1.5185 1.8610 Frc consts -- 1.1208 1.3288 1.6914 IR Inten -- 4.4033 7.0179 47.0535 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 0.01 0.02 -0.03 -0.03 -0.03 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.03 -0.00 5 1 -0.00 0.01 -0.00 -0.02 0.15 -0.06 -0.02 0.10 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.08 0.05 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.07 8 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.05 0.05 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 10 7 -0.01 0.01 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 14 6 0.00 -0.00 -0.00 0.01 -0.03 0.01 0.00 0.07 0.04 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.07 -0.04 0.03 -0.05 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 0.02 0.01 17 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 0.05 0.07 0.06 18 6 -0.00 0.00 -0.00 -0.05 0.02 -0.06 0.02 0.02 0.02 19 6 0.00 0.00 0.00 0.05 0.07 0.05 0.02 -0.04 0.02 20 6 0.00 -0.00 0.00 0.05 -0.07 0.08 -0.04 -0.04 -0.04 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 24 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 26 6 0.00 0.03 -0.04 -0.00 -0.00 0.00 -0.01 0.02 0.02 27 6 -0.01 0.03 0.02 0.00 -0.00 0.00 0.01 -0.00 -0.02 28 6 0.03 -0.04 -0.11 -0.00 0.00 0.01 0.02 -0.03 -0.07 29 6 -0.00 -0.02 0.03 -0.00 0.00 0.00 0.01 -0.01 -0.02 30 6 0.01 -0.05 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.03 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 32 1 0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.01 0.54 0.29 33 1 -0.00 0.00 0.00 -0.01 0.05 0.07 0.03 -0.28 -0.52 34 1 0.02 0.00 0.04 0.37 0.01 0.63 0.02 0.03 0.02 35 1 -0.01 -0.01 -0.01 -0.26 -0.48 -0.24 -0.11 -0.32 -0.09 36 1 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 -0.02 -0.06 37 1 -0.01 0.04 0.05 0.01 -0.02 -0.03 -0.03 0.08 0.11 38 1 0.05 0.08 -0.37 -0.00 -0.01 0.02 -0.02 0.01 0.11 39 1 -0.17 0.51 0.39 0.01 -0.03 -0.02 0.01 -0.01 -0.03 40 1 -0.09 -0.11 0.51 0.00 0.01 -0.02 0.01 -0.01 -0.03 41 1 0.07 -0.27 -0.16 -0.00 0.01 0.00 -0.03 0.07 0.09 42 1 0.00 -0.00 -0.00 0.10 -0.01 -0.07 -0.09 -0.01 -0.04 43 1 -0.01 0.00 0.01 -0.05 0.01 0.05 0.11 0.03 -0.05 82 83 84 A A A Frequencies -- 1244.4259 1246.9204 1255.6097 Red. masses -- 2.8502 2.7475 1.9626 Frc consts -- 2.6005 2.5169 1.8230 IR Inten -- 48.6318 92.1796 133.9588 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 0.01 0.01 2 9 -0.01 -0.01 -0.02 -0.06 -0.06 -0.07 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.03 0.02 0.02 0.01 0.01 0.00 4 8 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.00 5 1 -0.01 0.06 -0.00 -0.01 0.07 -0.00 -0.00 -0.02 -0.01 6 7 -0.00 -0.03 0.02 0.01 0.07 -0.04 0.00 0.03 -0.01 7 7 0.00 -0.00 -0.03 -0.01 -0.01 0.07 -0.00 -0.02 0.03 8 7 -0.01 0.01 0.02 0.01 -0.01 -0.06 0.01 0.02 -0.04 9 7 -0.00 -0.01 0.00 -0.00 0.02 0.01 0.01 -0.03 -0.03 10 7 0.03 -0.04 -0.10 -0.00 0.00 0.01 0.01 -0.01 -0.02 11 6 -0.00 0.01 0.00 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 12 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.00 -0.03 -0.01 13 6 0.01 -0.01 -0.01 -0.00 0.01 0.04 -0.01 -0.01 0.02 14 6 0.00 0.01 -0.01 0.02 -0.02 -0.00 0.00 0.06 0.04 15 6 -0.02 0.01 -0.02 -0.08 0.05 -0.09 -0.01 0.01 -0.01 16 6 0.01 0.01 0.01 0.03 0.03 0.03 -0.00 0.01 -0.00 17 6 0.03 0.03 0.03 0.10 0.14 0.14 0.00 0.01 0.01 18 6 0.01 0.01 0.02 0.05 0.03 0.06 0.01 0.00 0.01 19 6 0.00 -0.02 0.01 0.02 -0.10 0.03 0.00 -0.01 0.01 20 6 -0.02 -0.01 -0.03 -0.09 -0.04 -0.10 -0.01 -0.02 -0.01 21 6 -0.00 0.00 0.01 -0.00 0.03 0.01 -0.01 -0.06 0.00 22 6 -0.01 -0.00 0.03 -0.01 -0.06 0.02 0.01 0.10 -0.03 23 6 -0.02 0.04 0.06 -0.00 0.02 0.01 0.02 -0.09 -0.08 24 6 -0.00 0.02 0.01 -0.00 0.00 0.01 0.02 -0.01 -0.06 25 6 0.02 -0.01 -0.07 0.01 -0.02 -0.03 -0.04 0.08 0.14 26 6 0.03 -0.09 -0.08 -0.00 0.01 0.00 0.01 -0.02 -0.01 27 6 -0.02 0.02 0.09 -0.00 -0.00 0.00 0.00 0.02 -0.02 28 6 -0.07 0.10 0.26 0.01 -0.01 -0.02 -0.02 0.02 0.07 29 6 -0.02 0.03 0.08 -0.00 0.01 0.00 0.01 -0.05 -0.01 30 6 0.02 0.01 -0.11 0.00 -0.00 -0.00 -0.00 0.02 0.02 31 6 0.01 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 -0.00 0.22 0.12 0.01 -0.46 -0.24 -0.00 -0.17 -0.08 33 1 0.01 -0.10 -0.20 -0.02 0.21 0.44 -0.01 0.05 0.14 34 1 -0.01 0.02 -0.02 -0.04 0.05 -0.06 0.03 0.01 0.05 35 1 -0.03 -0.12 -0.03 -0.11 -0.43 -0.11 -0.03 -0.07 -0.01 36 1 0.03 0.02 -0.13 0.06 0.06 -0.20 -0.08 -0.10 0.30 37 1 0.07 -0.17 -0.23 0.03 -0.07 -0.10 -0.13 0.36 0.51 38 1 0.10 -0.03 -0.50 -0.01 -0.00 0.08 0.04 0.02 -0.28 39 1 -0.04 0.06 0.13 -0.01 0.01 0.02 0.01 -0.00 -0.04 40 1 -0.02 0.05 0.06 -0.02 -0.00 0.08 0.06 -0.00 -0.28 41 1 0.14 -0.36 -0.40 -0.02 0.07 0.06 0.08 -0.27 -0.20 42 1 -0.02 -0.00 -0.03 -0.11 0.02 0.15 -0.13 0.01 0.11 43 1 0.00 0.01 0.01 0.05 -0.03 -0.05 0.13 0.00 -0.10 85 86 87 A A A Frequencies -- 1277.6509 1292.4327 1305.4697 Red. masses -- 3.0989 2.9358 1.5922 Frc consts -- 2.9805 2.8893 1.5988 IR Inten -- 132.6384 176.9630 63.0961 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 0.02 0.01 0.02 0.01 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 0.07 -0.01 0.07 -0.63 -0.03 -0.10 0.71 0.04 6 7 0.00 0.03 0.00 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 -0.12 -0.07 -0.02 0.08 0.06 -0.00 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 -0.02 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 -0.04 0.03 -0.04 -0.03 0.02 0.01 -0.03 0.03 14 6 -0.02 0.16 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 0.04 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 -0.04 -0.05 -0.04 -0.01 -0.02 -0.02 18 6 -0.00 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 0.04 0.01 0.01 0.02 0.01 20 6 0.00 -0.03 0.01 0.02 -0.06 0.03 0.03 0.02 0.03 21 6 -0.01 -0.13 0.03 0.03 -0.01 -0.11 0.01 0.02 0.03 22 6 -0.01 0.23 0.03 0.01 -0.11 -0.05 -0.01 -0.07 0.03 23 6 -0.03 0.01 0.10 0.00 0.05 -0.01 0.01 -0.02 -0.02 24 6 -0.00 0.13 0.01 -0.01 -0.10 0.06 0.01 0.01 -0.02 25 6 0.01 0.02 -0.10 0.02 -0.08 -0.00 -0.01 0.01 0.02 26 6 -0.00 -0.01 0.03 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 -0.04 -0.00 -0.01 0.02 0.00 -0.00 0.00 29 6 -0.01 0.01 0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 -0.00 0.02 -0.02 -0.00 0.00 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 -0.09 -0.02 -0.00 -0.09 -0.02 -0.00 -0.01 0.02 33 1 0.00 -0.02 0.05 0.01 -0.01 0.05 -0.00 -0.03 0.01 34 1 0.02 -0.00 0.03 0.01 -0.01 -0.01 -0.06 -0.01 -0.07 35 1 -0.02 -0.03 -0.01 -0.05 -0.13 -0.08 -0.00 0.06 0.01 36 1 -0.06 -0.15 0.20 0.06 0.02 -0.39 0.14 0.09 -0.56 37 1 0.12 -0.42 -0.46 -0.01 0.10 0.04 -0.02 0.06 0.09 38 1 -0.05 -0.06 0.35 0.03 0.04 -0.19 -0.00 -0.00 -0.00 39 1 -0.00 -0.02 0.02 -0.00 0.00 0.01 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.12 -0.02 0.01 0.10 0.01 0.00 -0.04 41 1 -0.00 -0.01 0.01 -0.04 0.16 0.09 0.01 -0.04 -0.03 42 1 -0.28 0.02 0.16 -0.25 0.00 0.17 -0.11 0.01 0.03 43 1 0.25 0.04 -0.13 0.21 0.06 -0.10 0.21 0.04 -0.07 88 89 90 A A A Frequencies -- 1327.6245 1333.3676 1342.6600 Red. masses -- 1.8125 2.4620 1.8758 Frc consts -- 1.8822 2.5789 1.9923 IR Inten -- 52.5377 5.2487 90.7399 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 -0.01 -0.01 5 1 -0.06 0.47 0.01 -0.02 0.16 -0.00 -0.02 0.12 0.01 6 7 -0.00 -0.05 0.00 0.01 0.15 -0.02 0.00 0.04 -0.01 7 7 -0.00 0.00 0.05 0.01 -0.02 -0.13 0.00 0.00 -0.04 8 7 0.00 0.00 0.04 0.01 0.00 -0.10 0.01 -0.01 -0.01 9 7 -0.01 0.03 0.03 0.00 0.02 -0.02 -0.03 0.02 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 0.06 -0.06 -0.03 -0.15 0.16 -0.01 -0.04 0.04 12 6 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.01 0.00 0.02 14 6 -0.09 -0.01 0.05 -0.03 -0.03 0.03 -0.03 -0.01 0.05 15 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 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 0.00 0.00 -0.01 -0.00 19 6 -0.00 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 0.00 -0.00 21 6 0.03 -0.02 -0.07 0.01 -0.01 -0.02 0.02 -0.00 -0.06 22 6 0.03 0.03 -0.10 0.01 0.03 -0.02 0.03 -0.03 -0.11 23 6 -0.01 0.05 0.03 -0.00 0.03 0.01 -0.00 0.00 0.00 24 6 -0.01 -0.06 0.05 -0.00 -0.05 0.02 -0.01 0.02 0.03 25 6 0.02 -0.10 0.01 0.00 -0.06 0.03 0.01 0.01 -0.06 26 6 0.00 0.01 -0.02 -0.00 0.01 0.01 0.01 0.02 -0.07 27 6 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.01 0.01 -0.00 0.03 -0.01 0.01 -0.13 0.05 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.01 30 6 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.01 0.04 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 -0.15 -0.18 -0.03 0.35 0.47 -0.01 0.08 0.11 33 1 -0.00 -0.01 -0.03 -0.01 0.07 0.20 -0.01 0.03 0.07 34 1 0.01 0.01 0.01 0.01 0.00 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 -0.14 -0.09 0.51 -0.06 -0.04 0.23 -0.07 -0.04 0.25 37 1 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.01 38 1 0.05 0.05 -0.28 0.05 0.05 -0.28 -0.09 -0.07 0.50 39 1 0.04 -0.12 -0.09 0.05 -0.15 -0.12 -0.13 0.37 0.29 40 1 -0.05 -0.02 0.24 -0.04 -0.03 0.21 0.07 0.10 -0.39 41 1 -0.07 0.24 0.16 -0.06 0.19 0.14 0.09 -0.26 -0.21 42 1 0.03 -0.01 -0.04 -0.05 0.02 0.01 0.08 -0.01 -0.04 43 1 0.22 -0.02 -0.22 -0.27 0.02 0.32 0.09 0.01 -0.06 91 92 93 A A A Frequencies -- 1360.3650 1368.9278 1380.1181 Red. masses -- 2.0821 3.6892 6.7845 Frc consts -- 2.2702 4.0732 7.6138 IR Inten -- 310.4379 46.0923 34.7294 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 -0.09 0.01 -0.01 0.04 -0.00 0.03 -0.28 -0.03 6 7 0.01 0.05 -0.05 -0.01 -0.04 0.06 0.00 0.00 -0.00 7 7 0.01 0.04 -0.06 -0.01 -0.04 0.05 0.00 0.00 0.00 8 7 0.01 -0.06 0.05 -0.00 0.07 -0.07 0.01 0.01 -0.01 9 7 -0.02 -0.02 0.09 -0.04 -0.00 0.16 0.00 -0.04 -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 -0.04 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 0.01 13 6 -0.10 0.02 0.05 0.09 -0.02 -0.04 -0.06 -0.01 0.03 14 6 0.01 0.00 -0.02 -0.02 -0.00 0.09 0.05 0.07 -0.04 15 6 -0.00 0.01 0.00 -0.00 -0.04 -0.00 -0.01 -0.27 0.03 16 6 -0.00 0.00 -0.01 0.01 -0.03 0.03 0.08 -0.10 0.12 17 6 0.01 -0.01 0.01 -0.03 0.07 -0.04 -0.11 0.34 -0.16 18 6 -0.00 0.00 -0.00 -0.00 -0.05 -0.01 -0.01 -0.21 -0.01 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.09 -0.06 0.12 20 6 0.00 -0.01 0.01 -0.00 0.07 -0.01 -0.03 0.34 -0.09 21 6 0.00 0.00 -0.01 0.02 0.01 -0.07 -0.02 -0.02 0.05 22 6 0.01 -0.03 -0.05 0.03 -0.07 -0.12 -0.00 0.02 0.01 23 6 0.01 -0.05 -0.02 0.01 -0.05 -0.03 -0.00 -0.03 0.01 24 6 0.00 0.09 -0.02 -0.00 0.09 0.00 0.00 0.08 -0.03 25 6 -0.00 0.06 -0.04 -0.00 0.14 -0.10 0.01 -0.11 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.06 0.01 0.02 -0.06 27 6 0.01 -0.04 0.01 0.02 -0.10 -0.00 -0.02 0.08 0.04 28 6 -0.01 0.12 -0.04 -0.02 0.18 -0.06 0.01 -0.08 0.03 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.08 0.01 0.02 -0.08 30 6 0.02 -0.06 -0.02 0.03 -0.10 -0.04 -0.02 0.05 0.03 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.11 0.12 0.01 -0.08 -0.08 -0.00 0.02 0.01 33 1 -0.00 0.02 0.11 0.00 -0.01 -0.09 0.01 -0.03 -0.02 34 1 -0.01 0.00 -0.00 0.04 -0.03 0.06 0.21 -0.11 0.31 35 1 -0.00 0.02 0.01 -0.01 -0.02 0.02 0.04 -0.08 0.05 36 1 0.01 0.01 -0.05 -0.02 -0.01 0.11 0.10 0.01 -0.26 37 1 -0.02 0.04 0.10 -0.04 0.08 0.15 0.00 -0.04 0.01 38 1 0.01 -0.02 -0.05 -0.01 -0.06 0.09 0.01 0.03 -0.09 39 1 0.04 -0.16 -0.07 0.02 -0.11 -0.00 0.03 -0.07 -0.07 40 1 -0.04 -0.06 0.22 -0.03 -0.06 0.19 -0.02 -0.01 0.10 41 1 -0.02 0.04 0.06 -0.00 -0.02 0.03 -0.02 0.06 0.04 42 1 0.38 -0.08 -0.12 -0.29 0.07 0.07 0.17 -0.05 -0.06 43 1 0.57 0.04 -0.51 -0.53 -0.02 0.51 0.24 0.07 -0.14 94 95 96 A A A Frequencies -- 1389.0512 1393.3382 1427.0306 Red. masses -- 4.3768 2.8378 3.9240 Frc consts -- 4.9755 3.2459 4.7080 IR Inten -- 601.3940 264.4717 87.8414 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 -0.01 -0.00 -0.01 -0.02 0.00 -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 -0.14 0.01 0.01 -0.07 -0.01 0.01 -0.12 0.01 6 7 -0.01 -0.04 0.11 -0.01 -0.03 0.10 0.00 0.00 -0.01 7 7 -0.01 -0.05 0.06 -0.01 -0.05 0.05 0.00 -0.00 -0.00 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 0.02 0.05 -0.07 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 -0.07 -0.00 -0.00 0.00 13 6 -0.05 -0.01 0.09 -0.11 -0.01 0.13 0.00 -0.01 -0.02 14 6 0.04 -0.06 -0.01 0.01 -0.03 -0.03 0.05 0.04 0.04 15 6 -0.01 0.08 -0.01 -0.02 -0.05 -0.01 -0.16 -0.07 -0.19 16 6 -0.03 0.01 -0.04 0.01 0.02 0.01 0.10 0.12 0.13 17 6 0.04 -0.07 0.05 0.01 0.02 0.01 0.09 -0.03 0.12 18 6 0.00 0.05 -0.00 0.00 -0.02 0.01 -0.14 -0.18 -0.17 19 6 -0.02 -0.00 -0.03 -0.01 0.01 -0.01 0.07 0.13 0.08 20 6 0.01 -0.07 0.03 -0.00 0.01 -0.01 0.06 -0.07 0.08 21 6 -0.02 -0.01 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 0.04 -0.01 -0.00 0.02 23 6 0.00 -0.11 -0.01 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 0.00 0.24 -0.06 -0.00 -0.15 0.03 -0.00 0.01 0.00 25 6 0.01 -0.13 0.03 -0.01 0.07 -0.01 0.00 -0.00 -0.00 26 6 0.02 0.00 -0.10 -0.01 0.00 0.06 0.00 -0.00 -0.01 27 6 -0.04 0.10 0.10 0.02 -0.06 -0.06 -0.00 0.00 0.01 28 6 0.00 -0.08 0.04 -0.00 0.04 -0.02 -0.00 -0.00 0.00 29 6 0.02 0.03 -0.14 -0.01 -0.01 0.08 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 -0.14 0.00 0.01 0.01 34 1 -0.03 0.02 -0.04 0.02 0.02 0.04 -0.21 0.16 -0.33 35 1 -0.01 0.04 0.01 0.04 0.05 0.02 0.10 0.67 0.23 36 1 0.02 0.01 -0.08 -0.04 -0.01 0.14 0.01 0.00 -0.05 37 1 -0.03 -0.03 0.13 0.02 0.01 -0.09 -0.00 0.00 0.01 38 1 0.01 -0.00 -0.07 -0.00 0.01 0.02 -0.00 -0.00 0.01 39 1 0.07 -0.20 -0.14 -0.04 0.12 0.08 0.00 -0.01 -0.01 40 1 -0.06 -0.05 0.31 0.03 0.03 -0.19 -0.00 -0.00 0.02 41 1 -0.03 0.08 0.08 0.02 -0.04 -0.04 0.00 -0.01 -0.00 42 1 0.45 -0.07 -0.34 0.64 -0.11 -0.45 -0.04 -0.03 0.14 43 1 -0.10 0.14 0.29 0.21 0.19 0.08 0.03 0.08 0.05 97 98 99 A A A Frequencies -- 1435.2817 1463.0466 1465.4221 Red. masses -- 4.5660 1.9994 3.2758 Frc consts -- 5.5419 2.5216 4.1448 IR Inten -- 14.4658 208.5100 126.6328 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 -0.02 -0.02 0.00 0.00 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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 -0.00 0.03 -0.02 -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 0.09 0.20 0.00 -0.01 -0.01 0.00 -0.00 -0.00 8 7 0.01 0.16 -0.01 -0.02 0.03 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 -0.04 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 0.00 -0.00 0.00 0.00 12 6 -0.04 -0.12 0.28 -0.00 -0.03 -0.00 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.00 -0.01 -0.03 -0.09 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 -0.01 0.02 0.01 -0.01 0.00 0.01 15 6 -0.00 -0.01 -0.01 0.00 -0.08 0.01 0.00 -0.01 0.00 16 6 -0.00 0.01 -0.00 -0.05 0.02 -0.07 0.01 0.00 0.01 17 6 0.01 -0.00 0.01 0.06 0.06 0.08 -0.01 -0.00 -0.01 18 6 0.00 0.00 0.00 0.03 -0.01 0.05 0.00 0.01 0.00 19 6 -0.01 0.00 -0.01 -0.10 0.00 -0.13 0.00 0.00 0.00 20 6 0.00 -0.00 0.01 0.06 0.02 0.07 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.01 -0.04 22 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.05 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 -0.01 -0.01 0.00 -0.13 0.03 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 0.05 -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 -0.00 -0.01 0.12 -0.06 29 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.05 -0.10 -0.15 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 0.34 0.04 0.00 -0.05 -0.03 -0.00 -0.00 0.00 33 1 -0.00 -0.47 -0.27 -0.01 0.00 0.06 -0.00 0.00 0.01 34 1 0.01 0.01 0.02 0.19 0.02 0.30 -0.01 0.00 -0.02 35 1 0.01 0.02 0.01 0.10 0.12 0.10 0.00 -0.02 -0.01 36 1 -0.01 -0.01 0.03 0.02 -0.00 -0.07 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.06 38 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.05 -0.19 0.43 39 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.10 -0.40 -0.14 40 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.20 0.31 41 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.11 -0.43 -0.17 42 1 0.13 0.00 -0.45 0.26 -0.22 0.48 0.01 0.01 -0.06 43 1 -0.20 -0.03 0.18 0.16 0.50 0.33 0.01 -0.03 -0.03 100 101 102 A A A Frequencies -- 1474.0556 1495.0577 1503.2291 Red. masses -- 1.8073 4.3131 3.5650 Frc consts -- 2.3137 5.6801 4.7464 IR Inten -- 111.1104 382.7137 35.1393 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 0.02 0.02 0.02 -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 0.03 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 -0.00 -0.01 0.01 -0.10 -0.12 8 7 -0.01 0.04 0.04 -0.00 0.01 0.01 -0.02 0.24 0.21 9 7 0.00 0.00 -0.01 0.05 0.04 -0.19 -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 0.00 0.01 -0.01 0.10 0.11 12 6 -0.00 -0.03 0.00 0.00 -0.01 -0.00 0.00 -0.20 -0.07 13 6 -0.02 -0.03 -0.08 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.07 0.00 0.01 0.01 0.01 -0.00 0.01 -0.00 16 6 0.04 -0.02 0.06 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 17 6 -0.06 -0.07 -0.08 0.01 0.03 0.01 0.00 0.00 0.00 18 6 -0.02 0.04 -0.02 0.00 -0.02 0.00 -0.00 -0.01 -0.00 19 6 0.08 -0.02 0.10 -0.01 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.07 -0.02 -0.08 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.01 -0.01 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.01 -0.02 0.00 0.08 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.00 0.04 -0.17 -0.14 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.01 -0.09 0.10 0.35 0.01 0.02 -0.03 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.02 0.04 -0.12 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.00 0.01 -0.08 0.01 -0.00 0.01 -0.00 28 6 -0.00 -0.00 0.00 -0.03 0.03 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 0.00 30 6 0.00 -0.00 -0.00 0.03 -0.10 -0.06 -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 -0.03 -0.02 -0.00 -0.01 -0.00 -0.01 -0.33 -0.11 33 1 -0.00 -0.01 0.04 -0.00 -0.00 0.02 -0.04 -0.02 0.31 34 1 -0.16 -0.02 -0.26 0.04 -0.01 0.06 0.00 -0.00 0.00 35 1 -0.09 -0.15 -0.10 0.02 0.03 0.02 0.00 0.01 0.00 36 1 -0.02 -0.00 0.09 -0.02 0.01 0.05 -0.02 0.01 0.05 37 1 -0.00 0.00 0.01 -0.11 0.22 0.40 0.00 -0.02 -0.02 38 1 -0.00 0.00 0.00 -0.07 -0.03 0.33 0.01 0.01 -0.04 39 1 -0.00 0.01 0.01 -0.09 0.22 0.26 0.00 -0.00 -0.02 40 1 -0.00 0.00 0.01 -0.07 0.01 0.35 0.00 0.01 -0.02 41 1 -0.00 0.01 0.01 -0.08 0.24 0.21 0.00 0.00 -0.01 42 1 0.39 -0.24 0.40 0.02 -0.00 -0.04 0.07 0.05 -0.70 43 1 0.16 0.52 0.34 -0.00 -0.01 -0.00 -0.16 -0.21 -0.04 103 104 105 A A A Frequencies -- 1562.2720 1575.3489 1579.7233 Red. masses -- 3.9912 5.3293 7.1381 Frc consts -- 5.7394 7.7925 10.4953 IR Inten -- 95.2925 251.6222 1083.5626 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 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.01 0.01 0.01 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 0.02 6 7 0.00 -0.01 -0.02 -0.00 0.01 0.03 0.01 -0.02 -0.07 7 7 0.00 -0.01 -0.02 -0.00 0.02 0.03 0.00 -0.04 -0.04 8 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.03 9 7 -0.01 0.03 0.03 -0.01 -0.03 0.04 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 0.03 0.02 0.00 -0.05 -0.04 -0.00 0.08 0.07 12 6 -0.00 -0.00 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.10 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 14 6 0.03 0.00 -0.04 -0.02 -0.02 0.01 0.02 -0.04 -0.08 15 6 -0.03 -0.07 -0.04 0.07 0.21 0.08 0.08 0.28 0.08 16 6 0.01 0.05 0.02 -0.04 -0.11 -0.04 -0.06 -0.13 -0.07 17 6 0.01 -0.10 0.02 -0.01 0.22 -0.03 0.01 0.22 -0.01 18 6 0.01 0.07 0.01 -0.03 -0.18 -0.04 -0.06 -0.22 -0.07 19 6 0.01 -0.02 0.01 0.01 0.06 0.01 0.04 0.07 0.05 20 6 -0.00 0.07 -0.02 -0.00 -0.17 0.03 -0.01 -0.18 0.02 21 6 -0.07 -0.07 0.21 0.04 0.05 -0.13 -0.09 -0.08 0.27 22 6 0.06 0.07 -0.21 -0.04 -0.04 0.14 0.08 0.09 -0.27 23 6 -0.01 0.06 0.04 -0.01 0.05 0.04 -0.00 0.02 0.01 24 6 0.02 -0.12 -0.06 0.05 -0.03 -0.19 -0.04 -0.09 0.15 25 6 -0.04 0.07 0.14 -0.05 0.09 0.15 0.03 -0.07 -0.08 26 6 0.01 0.05 -0.11 0.00 0.03 -0.05 0.00 -0.01 -0.01 27 6 0.03 -0.12 -0.04 0.02 -0.08 -0.06 -0.01 0.02 0.04 28 6 -0.04 0.06 0.12 -0.03 0.01 0.13 0.01 0.04 -0.10 29 6 0.02 0.04 -0.11 0.02 0.06 -0.13 -0.01 -0.05 0.10 30 6 0.02 -0.09 -0.02 0.02 -0.10 -0.02 -0.02 0.08 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 0.11 0.04 0.00 -0.19 -0.07 33 1 0.00 -0.03 -0.02 -0.00 0.06 0.07 0.01 -0.11 -0.13 34 1 -0.03 0.05 -0.06 0.05 -0.13 0.10 0.05 -0.15 0.12 35 1 -0.03 -0.05 -0.05 0.06 0.14 0.13 0.04 0.19 0.15 36 1 0.10 -0.03 -0.31 -0.08 0.02 0.22 0.10 -0.03 -0.32 37 1 0.02 -0.03 -0.09 0.04 -0.10 -0.18 -0.02 0.06 0.08 38 1 -0.08 -0.02 0.43 -0.05 -0.01 0.30 0.02 0.00 -0.10 39 1 -0.10 0.25 0.26 -0.08 0.22 0.19 0.04 -0.13 -0.07 40 1 -0.07 -0.03 0.36 -0.07 -0.02 0.35 0.05 -0.00 -0.23 41 1 -0.09 0.22 0.24 -0.09 0.20 0.24 0.06 -0.14 -0.16 42 1 -0.03 0.01 -0.02 0.05 -0.02 0.01 0.04 -0.01 0.01 43 1 -0.04 -0.03 0.01 0.03 0.03 -0.01 -0.06 0.03 0.08 106 107 108 A A A Frequencies -- 1585.4113 1628.3312 1645.7805 Red. masses -- 4.7008 7.0179 7.9514 Frc consts -- 6.9615 10.9634 12.6893 IR Inten -- 40.9354 0.5344 177.3658 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 0.02 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.02 -0.06 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.11 -0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.02 0.01 -0.00 0.04 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.22 0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.31 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 0.03 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.12 0.03 -0.15 16 6 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.25 -0.06 0.35 17 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.18 0.15 -0.26 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.13 0.06 0.16 19 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.22 0.03 -0.29 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.13 -0.20 0.19 21 6 0.03 0.03 -0.10 -0.02 -0.02 0.06 -0.02 -0.01 0.05 22 6 -0.03 -0.03 0.09 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.01 0.02 -0.05 -0.01 -0.09 0.06 -0.00 0.00 0.02 25 6 -0.01 0.02 0.02 -0.02 0.36 -0.17 0.00 0.00 -0.01 26 6 -0.00 0.00 0.00 -0.00 -0.19 0.17 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.01 -0.05 0.27 0.04 -0.00 0.01 0.00 28 6 -0.00 -0.01 0.03 0.04 -0.33 0.10 0.00 -0.01 0.00 29 6 0.00 0.02 -0.03 0.00 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.00 -0.02 -0.00 0.04 -0.24 -0.02 0.00 -0.00 -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 -0.53 -0.19 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.03 -0.34 -0.44 -0.00 0.00 0.00 0.00 0.01 0.01 34 1 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.30 -0.06 -0.44 35 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.01 -0.26 0.05 36 1 -0.04 0.01 0.13 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.02 -0.04 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.03 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.04 0.02 0.10 -0.18 -0.34 0.00 -0.01 -0.01 40 1 -0.01 0.00 0.07 -0.07 0.12 0.23 -0.00 0.00 0.00 41 1 -0.02 0.04 0.05 -0.06 0.07 0.25 -0.00 0.00 0.00 42 1 0.01 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.02 -0.02 43 1 -0.02 0.05 0.10 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.4950 2363.0278 3124.9774 Red. masses -- 5.9760 12.6798 1.0650 Frc consts -- 9.9434 41.7159 6.1279 IR Inten -- 34.1842 209.4890 8.8252 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 -0.01 -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 0.08 -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 0.07 -0.03 -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 0.28 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 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.05 0.13 -0.37 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.32 0.13 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 -0.10 -0.40 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.47 0.56 -0.53 112 113 114 A A A Frequencies -- 3165.2143 3219.6870 3228.4710 Red. masses -- 1.0884 1.1030 1.0889 Frc consts -- 6.4244 6.7371 6.6872 IR Inten -- 247.4729 0.9843 5.4105 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 0.00 -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 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -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 -0.01 -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 -0.00 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 0.58 -0.47 0.66 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 -0.05 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.16 0.80 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.35 0.43 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.11 0.01 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.05 42 1 -0.00 -0.00 -0.00 0.25 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 -- 3232.8430 3243.7205 3247.4320 Red. masses -- 1.0899 1.0962 1.0915 Frc consts -- 6.7110 6.7957 6.7819 IR Inten -- 1.1698 8.5783 6.8023 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 -0.00 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 -0.01 0.05 0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 0.00 0.04 -0.06 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 -0.01 -0.00 30 6 0.00 0.03 -0.03 0.00 0.01 -0.01 -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 0.00 0.00 0.02 0.98 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 -0.00 -0.00 -0.00 -0.03 -0.00 37 1 0.00 0.01 -0.00 0.01 0.04 -0.03 0.00 0.00 -0.00 38 1 0.02 -0.10 -0.01 0.11 -0.53 -0.07 0.00 -0.01 -0.00 39 1 0.00 0.05 -0.06 -0.04 -0.51 0.63 -0.00 -0.01 0.01 40 1 -0.16 0.83 0.11 0.02 -0.08 -0.01 -0.01 0.07 0.01 41 1 -0.03 -0.32 0.39 -0.01 -0.09 0.11 0.01 0.08 -0.10 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 -- 3247.5327 3250.9115 3287.1016 Red. masses -- 1.0957 1.0880 1.0976 Frc consts -- 6.8083 6.7747 6.9874 IR Inten -- 2.2242 19.3849 5.7788 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 -0.01 -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 -0.13 -0.47 0.87 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.04 34 1 0.00 0.15 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 0.00 0.00 0.00 0.99 0.11 -0.00 0.00 -0.00 37 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.02 0.09 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.01 0.09 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.10 -0.48 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.52 0.65 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 -- 3290.9066 3311.7286 3823.9239 Red. masses -- 1.0936 1.1003 1.0663 Frc consts -- 6.9780 7.1100 9.1864 IR Inten -- 33.8521 1.8530 58.8215 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 -0.00 -0.01 -0.04 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 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 0.14 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.02 0.08 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 -- 5312.63226******************** X -0.19842 -0.59624 0.77790 Y 0.01158 0.79220 0.61016 Z 0.98005 -0.13008 0.15028 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01630 0.00278 0.00264 Rotational constants (GHZ): 0.33971 0.05783 0.05500 Zero-point vibrational energy 801690.5 (Joules/Mol) 191.60862 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.88 17.70 40.27 43.45 61.20 (Kelvin) 67.52 86.32 112.78 130.15 147.74 184.50 199.43 229.17 235.18 257.07 274.00 324.13 354.55 398.34 410.63 421.79 448.03 496.18 518.82 543.71 572.48 582.11 590.45 624.39 635.56 666.55 700.85 736.93 769.12 772.32 801.70 812.69 820.43 836.00 840.36 858.53 898.88 936.84 950.87 967.84 972.49 1004.50 1005.18 1049.29 1069.95 1117.50 1131.22 1151.28 1157.78 1217.18 1223.09 1236.68 1244.08 1254.17 1256.78 1291.02 1299.01 1308.77 1351.48 1368.29 1407.12 1413.37 1440.76 1446.20 1484.28 1492.42 1495.25 1516.09 1584.26 1664.52 1691.99 1697.50 1711.88 1749.89 1753.43 1787.01 1790.45 1794.04 1806.54 1838.25 1859.52 1878.28 1910.16 1918.42 1931.79 1957.26 1969.58 1985.68 1998.53 2004.70 2053.18 2065.05 2105.00 2108.42 2120.84 2151.05 2162.81 2247.76 2266.58 2272.87 2281.05 2342.81 2367.91 2417.86 3399.87 4496.15 4554.04 4632.41 4645.05 4651.34 4666.99 4672.33 4672.48 4677.34 4729.41 4734.88 4764.84 5501.77 Zero-point correction= 0.305348 (Hartree/Particle) Thermal correction to Energy= 0.330362 Thermal correction to Enthalpy= 0.331307 Thermal correction to Gibbs Free Energy= 0.245803 Sum of electronic and zero-point Energies= -1753.282758 Sum of electronic and thermal Energies= -1753.257743 Sum of electronic and thermal Enthalpies= -1753.256799 Sum of electronic and thermal Free Energies= -1753.342302 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.306 95.502 179.957 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.940 Vibrational 205.528 89.541 99.014 Vibration 1 0.593 1.987 8.082 Vibration 2 0.593 1.987 7.600 Vibration 3 0.593 1.984 5.967 Vibration 4 0.594 1.984 5.816 Vibration 5 0.595 1.980 5.137 Vibration 6 0.595 1.979 4.943 Vibration 7 0.597 1.973 4.457 Vibration 8 0.600 1.964 3.931 Vibration 9 0.602 1.956 3.650 Vibration 10 0.605 1.947 3.403 Vibration 11 0.611 1.925 2.972 Vibration 12 0.614 1.915 2.823 Vibration 13 0.621 1.892 2.558 Vibration 14 0.623 1.887 2.509 Vibration 15 0.629 1.869 2.342 Vibration 16 0.634 1.853 2.224 Vibration 17 0.650 1.803 1.916 Vibration 18 0.661 1.769 1.756 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.701 1.501 Vibration 21 0.688 1.686 1.456 Vibration 22 0.700 1.652 1.355 Vibration 23 0.723 1.586 1.190 Vibration 24 0.735 1.553 1.120 Vibration 25 0.748 1.517 1.048 Vibration 26 0.764 1.475 0.970 Vibration 27 0.770 1.460 0.946 Vibration 28 0.775 1.448 0.925 Vibration 29 0.795 1.396 0.846 Vibration 30 0.802 1.379 0.821 Vibration 31 0.821 1.332 0.757 Vibration 32 0.843 1.279 0.691 Vibration 33 0.867 1.223 0.628 Vibration 34 0.890 1.174 0.577 Vibration 35 0.892 1.169 0.572 Vibration 36 0.913 1.124 0.529 Vibration 37 0.921 1.107 0.514 Vibration 38 0.926 1.096 0.504 Vibration 39 0.938 1.072 0.483 Vibration 40 0.941 1.066 0.478 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.867923-113 -113.061519 -260.333768 Total V=0 0.244672D+28 27.388585 63.064547 Vib (Bot) 0.967903-129 -129.014168 -297.066100 Vib (Bot) 1 0.214745D+02 1.331923 3.066866 Vib (Bot) 2 0.168432D+02 1.226423 2.823944 Vib (Bot) 3 0.739818D+01 0.869125 2.001234 Vib (Bot) 4 0.685573D+01 0.836054 1.925085 Vib (Bot) 5 0.486310D+01 0.686913 1.581677 Vib (Bot) 6 0.440620D+01 0.644065 1.483014 Vib (Bot) 7 0.344197D+01 0.536807 1.236044 Vib (Bot) 8 0.262795D+01 0.419617 0.966203 Vib (Bot) 9 0.227274D+01 0.356550 0.820986 Vib (Bot) 10 0.199760D+01 0.300508 0.691946 Vib (Bot) 11 0.159051D+01 0.201536 0.464054 Vib (Bot) 12 0.146751D+01 0.166582 0.383570 Vib (Bot) 13 0.126951D+01 0.103635 0.238627 Vib (Bot) 14 0.123550D+01 0.091842 0.211473 Vib (Bot) 15 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(Bot) 37 0.273854D+00 -0.562480 -1.295159 Vib (Bot) 38 0.269839D+00 -0.568895 -1.309930 Vib (Bot) 39 0.261980D+00 -0.581732 -1.339488 Vib (Bot) 40 0.259823D+00 -0.585322 -1.347753 Vib (Bot) 41 0.251086D+00 -0.600178 -1.381960 Vib (V=0) 0.272857D+12 11.435935 26.332214 Vib (V=0) 1 0.219803D+02 1.342034 3.090147 Vib (V=0) 2 0.173506D+02 1.239314 2.853625 Vib (V=0) 3 0.791506D+01 0.898454 2.068767 Vib (V=0) 4 0.737394D+01 0.867700 1.997953 Vib (V=0) 5 0.538874D+01 0.731487 1.684311 Vib (V=0) 6 0.493448D+01 0.693242 1.596248 Vib (V=0) 7 0.397810D+01 0.599675 1.380803 Vib (V=0) 8 0.317509D+01 0.501756 1.155336 Vib (V=0) 9 0.282709D+01 0.451340 1.039248 Vib (V=0) 10 0.255922D+01 0.408108 0.939704 Vib (V=0) 11 0.216725D+01 0.335909 0.773459 Vib (V=0) 12 0.205035D+01 0.311829 0.718013 Vib (V=0) 13 0.186442D+01 0.270544 0.622950 Vib (V=0) 14 0.183284D+01 0.263124 0.605865 Vib (V=0) 15 0.173079D+01 0.238244 0.548578 Vib (V=0) 16 0.166367D+01 0.221067 0.509026 Vib (V=0) 17 0.150871D+01 0.178605 0.411253 Vib (V=0) 18 0.143776D+01 0.157687 0.363088 Vib (V=0) 19 0.135664D+01 0.132465 0.305013 Vib (V=0) 20 0.133738D+01 0.126254 0.290710 Vib (V=0) 21 0.132100D+01 0.120902 0.278388 Vib (V=0) 22 0.128622D+01 0.109317 0.251711 Vib (V=0) 23 0.123357D+01 0.091162 0.209909 Vib (V=0) 24 0.121285D+01 0.083808 0.192975 Vib (V=0) 25 0.119252D+01 0.076467 0.176072 Vib (V=0) 26 0.117177D+01 0.068842 0.158516 Vib (V=0) 27 0.116541D+01 0.066479 0.153073 Vib (V=0) 28 0.116012D+01 0.064501 0.148519 Vib (V=0) 29 0.114047D+01 0.057084 0.131441 Vib (V=0) 30 0.113461D+01 0.054845 0.126286 Vib (V=0) 31 0.111973D+01 0.049112 0.113084 Vib (V=0) 32 0.110535D+01 0.043499 0.100160 Vib (V=0) 33 0.109223D+01 0.038315 0.088223 Vib (V=0) 34 0.108202D+01 0.034235 0.078829 Vib (V=0) 35 0.108107D+01 0.033854 0.077953 Vib (V=0) 36 0.107291D+01 0.030563 0.070374 Vib (V=0) 37 0.107008D+01 0.029418 0.067738 Vib (V=0) 38 0.106817D+01 0.028639 0.065944 Vib (V=0) 39 0.106448D+01 0.027136 0.062483 Vib (V=0) 40 0.106348D+01 0.026729 0.061545 Vib (V=0) 41 0.105950D+01 0.025102 0.057800 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.264026D+08 7.421647 17.088974 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000228 -0.000000102 -0.000000270 2 9 -0.000000483 0.000000445 0.000000195 3 9 -0.000000363 0.000000239 0.000000158 4 8 -0.000000041 0.000000206 -0.000000217 5 1 -0.000000062 0.000000174 -0.000000147 6 7 -0.000000390 0.000000705 -0.000000381 7 7 -0.000000423 0.000000610 -0.000000174 8 7 -0.000000278 0.000000502 -0.000000260 9 7 0.000000159 -0.000000202 0.000000062 10 7 0.000000713 -0.000001062 0.000000351 11 6 -0.000000487 0.000000732 -0.000000248 12 6 -0.000000265 0.000000564 -0.000000387 13 6 -0.000000179 0.000000341 -0.000000219 14 6 -0.000000125 0.000000208 -0.000000102 15 6 -0.000000292 0.000000335 0.000000036 16 6 -0.000000338 0.000000323 0.000000036 17 6 -0.000000450 0.000000393 0.000000189 18 6 -0.000000512 0.000000437 0.000000360 19 6 -0.000000499 0.000000182 0.000000348 20 6 -0.000000382 0.000000372 0.000000182 21 6 -0.000000041 0.000000067 -0.000000047 22 6 0.000000080 -0.000000082 -0.000000024 23 6 0.000000344 -0.000000248 -0.000000140 24 6 0.000000291 -0.000000345 -0.000000003 25 6 0.000000395 -0.000000482 0.000000040 26 6 0.000000548 -0.000000588 -0.000000044 27 6 0.000000640 -0.000000799 0.000000029 28 6 0.000000567 -0.000000792 0.000000171 29 6 0.000000409 -0.000000640 0.000000246 30 6 0.000000326 -0.000000533 0.000000207 31 6 0.000000617 -0.000000899 0.000000385 32 1 -0.000000600 0.000000829 -0.000000210 33 1 -0.000000159 0.000000507 -0.000000468 34 1 -0.000000256 0.000000318 -0.000000051 35 1 -0.000000641 0.000000418 0.000000441 36 1 -0.000000109 0.000000073 0.000000106 37 1 0.000000460 -0.000000355 -0.000000252 38 1 0.000000598 -0.000000571 -0.000000155 39 1 0.000000741 -0.000000838 -0.000000004 40 1 0.000000350 -0.000000685 0.000000426 41 1 0.000000207 -0.000000426 0.000000279 42 1 -0.000000226 0.000000355 -0.000000125 43 1 -0.000000073 0.000000315 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001062 RMS 0.000000400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000104 RMS 0.000000015 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 --- 0.00028 0.00251 0.00430 0.00581 0.00635 Eigenvalues --- 0.00838 0.01118 0.01269 0.01510 0.01539 Eigenvalues --- 0.01628 0.01679 0.01728 0.01830 0.01848 Eigenvalues --- 0.02029 0.02096 0.02276 0.02331 0.02337 Eigenvalues --- 0.02429 0.02560 0.02613 0.02667 0.02741 Eigenvalues --- 0.02760 0.02836 0.03089 0.03319 0.03538 Eigenvalues --- 0.03734 0.04259 0.04321 0.04745 0.05486 Eigenvalues --- 0.05693 0.05820 0.06354 0.06569 0.07292 Eigenvalues --- 0.07408 0.07979 0.08147 0.09918 0.10423 Eigenvalues --- 0.10836 0.11022 0.11414 0.11484 0.11830 Eigenvalues --- 0.11837 0.11956 0.12049 0.12088 0.12833 Eigenvalues --- 0.13703 0.14605 0.15406 0.15444 0.16299 Eigenvalues --- 0.17187 0.17664 0.17710 0.18052 0.19000 Eigenvalues --- 0.19342 0.19592 0.20097 0.20921 0.21727 Eigenvalues --- 0.21854 0.22861 0.23781 0.24712 0.26056 Eigenvalues --- 0.27092 0.27479 0.28508 0.28993 0.29841 Eigenvalues --- 0.31313 0.31875 0.32012 0.34745 0.34932 Eigenvalues --- 0.35203 0.35533 0.35935 0.36608 0.36847 Eigenvalues --- 0.36871 0.36926 0.37107 0.37335 0.37397 Eigenvalues --- 0.37465 0.37858 0.38060 0.38469 0.38591 Eigenvalues --- 0.38928 0.39895 0.40824 0.41988 0.43341 Eigenvalues --- 0.43441 0.43568 0.44673 0.46207 0.46607 Eigenvalues --- 0.47444 0.47662 0.48136 0.48795 0.51421 Eigenvalues --- 0.52402 0.52630 0.52996 0.53377 0.53559 Eigenvalues --- 0.57967 0.62641 1.26084 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35978 0.00000 0.00000 0.00000 0.00000 3.35978 R2 3.18796 0.00000 0.00000 0.00000 0.00000 3.18796 R3 2.54926 -0.00000 0.00000 -0.00000 -0.00000 2.54926 R4 2.59448 -0.00000 0.00000 -0.00000 -0.00000 2.59448 R5 1.82733 0.00000 0.00000 0.00000 0.00000 1.82733 R6 2.66679 0.00000 0.00000 -0.00000 -0.00000 2.66679 R7 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R8 2.49480 -0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55397 0.00000 0.00000 0.00000 0.00000 2.55397 R10 2.49484 -0.00000 0.00000 -0.00000 -0.00000 2.49484 R11 2.54455 0.00000 0.00000 0.00000 0.00000 2.54455 R12 2.71869 -0.00000 0.00000 0.00000 0.00000 2.71869 R13 2.53558 0.00000 0.00000 -0.00000 -0.00000 2.53558 R14 2.53002 0.00000 0.00000 0.00000 0.00000 2.53002 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04365 -0.00000 0.00000 -0.00000 -0.00000 2.04365 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92755 -0.00000 0.00000 -0.00000 -0.00000 2.92755 R19 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R20 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R21 2.95236 0.00000 0.00000 0.00000 0.00000 2.95236 R22 2.78830 0.00000 0.00000 0.00000 0.00000 2.78830 R23 2.64025 0.00000 0.00000 0.00000 0.00000 2.64025 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R26 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.64290 -0.00000 0.00000 0.00000 0.00000 2.64290 R28 2.61273 -0.00000 0.00000 -0.00000 -0.00000 2.61273 R29 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 R30 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R31 2.61250 0.00000 0.00000 0.00000 0.00000 2.61250 R32 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R33 2.65227 -0.00000 0.00000 -0.00000 -0.00000 2.65227 R34 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R35 2.77678 -0.00000 0.00000 -0.00000 -0.00000 2.77678 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R38 2.62054 0.00000 0.00000 0.00000 0.00000 2.62054 R39 2.05034 -0.00000 0.00000 0.00000 0.00000 2.05034 R40 2.64909 0.00000 0.00000 0.00000 0.00000 2.64909 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R43 2.70201 0.00000 0.00000 0.00000 0.00000 2.70201 R44 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R45 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R46 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 A1 1.55099 -0.00000 0.00000 -0.00000 -0.00000 1.55099 A2 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90150 A3 1.78711 -0.00000 0.00000 -0.00000 -0.00000 1.78711 A4 1.78456 -0.00000 0.00000 -0.00000 -0.00000 1.78456 A5 1.91678 0.00000 0.00000 -0.00000 -0.00000 1.91678 A6 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A7 2.24877 0.00000 0.00000 0.00000 0.00000 2.24877 A8 1.95592 0.00000 0.00000 0.00000 0.00000 1.95592 A9 2.01123 0.00000 0.00000 0.00000 0.00000 2.01123 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A12 1.92499 -0.00000 0.00000 0.00000 0.00000 1.92499 A13 2.21950 0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13870 0.00000 0.00000 0.00000 0.00000 2.13870 A15 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A16 1.88064 0.00000 0.00000 0.00000 0.00000 1.88064 A17 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A18 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A19 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A20 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A21 1.82837 0.00000 0.00000 0.00000 0.00000 1.82837 A22 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A23 1.96010 -0.00000 0.00000 0.00000 0.00000 1.96010 A24 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A25 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A26 1.87098 0.00000 0.00000 -0.00000 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2.09960 -0.00000 0.00000 -0.00000 -0.00000 2.09960 A65 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A66 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A67 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A68 2.09317 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A69 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A70 2.10501 0.00000 0.00000 0.00000 0.00000 2.10501 A71 2.07863 -0.00000 0.00000 0.00000 0.00000 2.07863 A72 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A73 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A74 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D2 3.07723 0.00000 0.00000 0.00000 0.00000 3.07723 D3 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00063 D4 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D5 -2.87999 0.00000 0.00000 -0.00000 -0.00000 -2.87999 D6 -0.81647 -0.00000 0.00000 0.00000 0.00000 -0.81647 D7 1.28967 -0.00000 0.00000 -0.00000 -0.00000 1.28966 D8 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D9 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D10 -0.01114 -0.00000 0.00000 -0.00000 -0.00000 -0.01114 D11 3.13002 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D12 -0.01194 0.00000 0.00000 -0.00000 -0.00000 -0.01194 D13 -3.02808 0.00000 0.00000 0.00000 0.00000 -3.02808 D14 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D15 -3.12762 -0.00000 0.00000 0.00000 0.00000 -3.12762 D16 0.01531 -0.00000 0.00000 0.00000 0.00000 0.01531 D17 -3.12588 0.00000 0.00000 0.00000 0.00000 -3.12588 D18 3.01855 -0.00000 0.00000 -0.00000 -0.00000 3.01855 D19 -0.12263 -0.00000 0.00000 -0.00000 -0.00000 -0.12263 D20 1.75175 -0.00000 0.00000 0.00000 0.00000 1.75175 D21 -0.35812 0.00000 0.00000 0.00000 0.00000 -0.35812 D22 -2.44667 -0.00000 0.00000 0.00000 0.00000 -2.44667 D23 -1.23812 -0.00000 0.00000 0.00000 0.00000 -1.23812 D24 2.93518 0.00000 0.00000 0.00000 0.00000 2.93518 D25 0.84664 0.00000 0.00000 0.00000 0.00000 0.84664 D26 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D27 -3.07502 -0.00000 0.00000 -0.00000 -0.00000 -3.07502 D28 -0.01226 0.00000 0.00000 0.00000 0.00000 -0.01226 D29 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D30 1.20766 0.00000 0.00000 0.00000 0.00000 1.20766 D31 -0.88837 -0.00000 0.00000 0.00000 0.00000 -0.88837 D32 -2.95196 0.00000 0.00000 0.00000 0.00000 -2.95195 D33 -2.99447 0.00000 0.00000 0.00000 0.00000 -2.99447 D34 1.19269 -0.00000 0.00000 0.00000 0.00000 1.19269 D35 -0.87089 -0.00000 0.00000 0.00000 0.00000 -0.87089 D36 -0.89379 0.00000 0.00000 0.00000 0.00000 -0.89379 D37 -2.98982 -0.00000 0.00000 0.00000 0.00000 -2.98982 D38 1.22978 -0.00000 0.00000 0.00000 0.00000 1.22978 D39 -0.08426 0.00000 0.00000 0.00000 0.00000 -0.08426 D40 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D41 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 D42 -1.10225 0.00000 0.00000 0.00000 0.00000 -1.10225 D43 -2.24137 0.00000 0.00000 0.00000 0.00000 -2.24137 D44 1.00702 0.00000 0.00000 0.00000 0.00000 1.00702 D45 0.13663 -0.00000 0.00000 -0.00000 -0.00000 0.13662 D46 -3.00878 0.00000 0.00000 -0.00000 -0.00000 -3.00878 D47 -1.90859 -0.00000 0.00000 -0.00000 -0.00000 -1.90859 D48 1.22919 -0.00000 0.00000 -0.00000 -0.00000 1.22919 D49 2.29014 -0.00000 0.00000 -0.00000 -0.00000 2.29014 D50 -0.85526 0.00000 0.00000 -0.00000 -0.00000 -0.85527 D51 -3.06463 -0.00000 0.00000 -0.00000 -0.00000 -3.06463 D52 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D53 -0.02638 -0.00000 0.00000 0.00000 0.00000 -0.02638 D54 3.04909 0.00000 0.00000 -0.00000 -0.00000 3.04909 D55 0.02162 0.00000 0.00000 0.00000 0.00000 0.02162 D56 3.11026 0.00000 0.00000 0.00000 0.00000 3.11026 D57 -3.01417 0.00000 0.00000 0.00000 0.00000 -3.01417 D58 0.07447 0.00000 0.00000 0.00000 0.00000 0.07447 D59 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D60 -0.05239 0.00000 0.00000 -0.00000 -0.00000 -0.05239 D61 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D62 -3.13014 -0.00000 0.00000 -0.00000 -0.00000 -3.13014 D63 -3.10514 -0.00000 0.00000 0.00000 0.00000 -3.10514 D64 0.08474 0.00000 0.00000 0.00000 0.00000 0.08474 D65 0.08493 0.00000 0.00000 0.00000 0.00000 0.08493 D66 -3.00837 0.00000 0.00000 0.00000 0.00000 -3.00837 D67 -0.03712 -0.00000 0.00000 -0.00000 -0.00000 -0.03712 D68 3.05385 -0.00000 0.00000 -0.00000 -0.00000 3.05385 D69 3.04520 -0.00000 0.00000 -0.00000 -0.00000 3.04520 D70 -0.04219 0.00000 0.00000 0.00000 0.00000 -0.04219 D71 0.06713 0.00000 0.00000 0.00000 0.00000 0.06713 D72 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13591 D73 -3.07071 -0.00000 0.00000 0.00000 0.00000 -3.07071 D74 0.00943 0.00000 0.00000 0.00000 0.00000 0.00943 D75 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D76 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D77 -3.11947 0.00000 0.00000 0.00000 0.00000 -3.11947 D78 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D79 -3.00137 -0.00000 0.00000 0.00000 0.00000 -3.00136 D80 0.13783 0.00000 0.00000 0.00000 0.00000 0.13783 D81 0.15464 0.00000 0.00000 0.00000 0.00000 0.15465 D82 -2.98934 0.00000 0.00000 0.00000 0.00000 -2.98934 D83 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D84 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D85 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D86 -3.12579 -0.00000 0.00000 0.00000 0.00000 -3.12579 D87 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D88 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D89 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D90 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D91 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D92 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D93 3.12866 0.00000 0.00000 -0.00000 -0.00000 3.12866 D94 -0.00901 0.00000 0.00000 -0.00000 -0.00000 -0.00901 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D96 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D97 3.13640 0.00000 0.00000 -0.00000 -0.00000 3.13640 D98 -0.00337 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D99 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D100 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D101 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D102 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D103 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D104 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D105 -3.13901 -0.00000 0.00000 0.00000 0.00000 -3.13901 D106 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 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 0.000002 0.000004 YES Predicted change in Energy=-1.237165D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7779 -DE/DX = 0.0 ! ! R2 R(1,23) 1.687 -DE/DX = 0.0 ! ! R3 R(2,17) 1.349 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3729 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4112 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3202 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3465 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4387 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3418 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3388 -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) 1.5492 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0877 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5623 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4755 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3986 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3826 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0903 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3685 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3825 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4035 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0822 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4694 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4028 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3867 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3858 -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) 88.8652 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.948 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3937 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2479 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8235 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8633 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.8448 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0662 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2348 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2338 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5294 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2936 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1681 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5383 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6038 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7528 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8528 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5076 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.26 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8642 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7579 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9699 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3055 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2019 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.4314 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.1992 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4693 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7465 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5088 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8681 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2208 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.8051 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4089 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.804 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7305 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.6533 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.3557 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9296 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.7926 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.6566 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0642 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.2096 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.3219 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3159 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.362 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7454 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.77 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4033 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7583 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4232 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8125 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5602 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1702 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2649 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5553 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.13 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3145 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5594 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7573 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6802 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6293 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4192 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9511 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2982 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8043 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8974 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5899 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9299 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4801 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6082 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0968 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2949 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9939 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9923 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4296 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.3122 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0364 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.2128 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.0111 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.7805 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.8924 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2066 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6912 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6382 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3371 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.684 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.496 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2947 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1994 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.877 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0997 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.9504 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.0263 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.3682 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.519 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.1837 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9392 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1737 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.509 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7169 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1859 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7022 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9606 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1938 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.9001 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.1346 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5702 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.3359 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.8986 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2102 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3041 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.4615 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8277 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.7085 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7265 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1543 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.4211 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.698 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.828 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.3902 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.3542 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.4276 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 131.2151 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.0031 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.5905 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.6207 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5115 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.6998 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.2386 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.2046 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.699 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.267 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7383 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0018 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.396 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3441 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9113 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8555 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8663 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.367 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1266 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9725 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.4772 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4176 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8464 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.6744 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.939 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5401 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3687 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5835 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.7324 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4824 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -171.9655 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.8973 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.8605 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -171.2766 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8892 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.7679 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2482 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.0947 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9034 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0093 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2306 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8753 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0974 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8724 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.2589 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5161 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0737 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9692 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7023 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1931 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0912 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9939 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9865 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0986 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0624 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9552 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8521 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0408 -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 0.482606D+01 0.122666D+02 0.409170D+02 x 0.143654D+00 0.365132D+00 0.121795D+01 y -0.390590D+01 -0.992780D+01 -0.331156D+02 z 0.283093D+01 0.719551D+01 0.240016D+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 0.615769D+03 0.912476D+02 0.101527D+03 aniso 0.956427D+03 0.141728D+03 0.157694D+03 xx 0.210443D+03 0.311845D+02 0.346974D+02 yx -0.566342D+02 -0.839232D+01 -0.933771D+01 yy 0.500912D+03 0.742275D+02 0.825892D+02 zx 0.772367D+01 0.114453D+01 0.127346D+01 zy -0.278594D+03 -0.412834D+02 -0.459340D+02 zz 0.113595D+04 0.168331D+03 0.187293D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.83940399 17.85091374 0.57194423 9 -0.01172056 10.14002944 -9.92340873 9 5.62311365 18.76007166 -9.95557885 8 4.94917833 14.39435151 -3.25505843 1 3.15502252 14.08096683 -3.10692571 7 9.24688701 9.40319935 -7.47505999 7 9.19153596 13.21416450 -9.41473425 7 8.84523665 13.47850348 -6.89819351 7 3.24735047 22.03894322 -1.96077636 7 -0.74302021 34.61169223 3.71440390 6 9.42892052 10.74274072 -9.65960043 6 8.86258582 11.19289244 -5.77997232 6 8.23733352 15.89940980 -5.82073265 6 5.36849893 16.09068138 -5.26961228 6 3.86154502 15.32496354 -7.69018480 6 2.48822020 13.07004260 -7.70613923 6 1.30110358 12.32525592 -9.92485763 6 1.34898007 13.82749979 -12.09877330 6 2.77558238 16.01626818 -12.07794640 6 4.03417548 16.70926466 -9.92776200 6 4.62620602 18.70051895 -4.62745821 6 3.89101315 19.60873388 -2.29083721 6 2.96545792 20.50278511 2.11040997 6 2.74564931 22.56873006 0.46175045 6 2.00273463 25.13951778 1.20313680 6 1.76986462 25.83566524 3.74881809 6 1.06187495 28.27209039 4.40443551 6 0.57952413 30.05226333 2.50286254 6 0.81315654 29.37858420 -0.04984057 6 1.52117825 26.93836043 -0.68363854 6 -0.14971792 32.56677844 3.17088290 1 9.76036017 9.87616555 -11.48050680 1 8.59123871 10.95137073 -3.77239567 1 2.41170275 11.82682058 -6.08093252 1 0.18862011 13.26213918 -13.70464888 1 4.65722923 20.08590933 -6.13782096 1 2.62160087 20.46506322 4.12601770 1 2.15845728 24.48783001 5.24421605 1 0.88677488 28.80722326 6.37572538 1 0.43725341 30.76553959 -1.51247600 1 1.70708940 26.39365768 -2.65082558 1 8.81038612 17.34524078 -7.16461854 1 9.25586214 16.15116892 -4.04256622 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.482606D+01 0.122666D+02 0.409170D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.482606D+01 0.122666D+02 0.409170D+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 0.615769D+03 0.912476D+02 0.101527D+03 aniso 0.956427D+03 0.141728D+03 0.157694D+03 xx 0.209404D+03 0.310304D+02 0.345260D+02 yx -0.452645D+02 -0.670751D+01 -0.746311D+01 yy 0.651214D+03 0.964999D+02 0.107371D+03 zx 0.213835D+02 0.316871D+01 0.352567D+01 zy 0.387848D+03 0.574731D+02 0.639474D+02 zz 0.986690D+03 0.146212D+03 0.162683D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\04-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1830325306,5.332300775 1,7.7622786238\F,-0.0810331136,7.400497251,1.2626322421\F,2.9678832788 ,10.1378588945,4.8556936555\O,2.6819166383,5.9062744593,5.0764703118\H ,1.7328357468,5.7310449938,5.0164964255\N,4.8483199692,6.1973696925,1. 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Elapsed time: 0 days 0 hours 40 minutes 7.4 seconds. File lengths (MBytes): RWF= 1414 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 05:58:13 2023.