Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_chlorobenzene.com Output=isavuconazole_2113413_APFD_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-101780.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= 101782. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 3-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.00854 SCF Done: E(RAPFD) = -1753.58450976 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03779 -24.76040 -24.75994 -19.23733 -14.46661 Alpha occ. eigenvalues -- -14.40473 -14.39820 -14.38275 -14.36667 -10.32563 Alpha occ. eigenvalues -- -10.31374 -10.30433 -10.29822 -10.29089 -10.28706 Alpha occ. eigenvalues -- -10.27977 -10.27571 -10.27454 -10.27319 -10.26741 Alpha occ. eigenvalues -- -10.26010 -10.25876 -10.25598 -10.25030 -10.24914 Alpha occ. eigenvalues -- -10.24605 -10.24089 -10.23140 -10.22649 -10.20899 Alpha occ. eigenvalues -- -8.05284 -5.99918 -5.99550 -5.99322 -1.24828 Alpha occ. eigenvalues -- -1.24361 -1.11197 -1.09403 -1.02007 -0.93798 Alpha occ. eigenvalues -- -0.93505 -0.90817 -0.89358 -0.87124 -0.85442 Alpha occ. eigenvalues -- -0.85183 -0.82641 -0.79358 -0.79220 -0.76819 Alpha occ. eigenvalues -- -0.76170 -0.73756 -0.68861 -0.67675 -0.65136 Alpha occ. eigenvalues -- -0.65006 -0.63505 -0.62863 -0.61783 -0.60834 Alpha occ. eigenvalues -- -0.59225 -0.58270 -0.56727 -0.55887 -0.55237 Alpha occ. eigenvalues -- -0.54165 -0.53212 -0.51818 -0.51380 -0.50723 Alpha occ. eigenvalues -- -0.49249 -0.48463 -0.47967 -0.47382 -0.47165 Alpha occ. eigenvalues -- -0.46403 -0.45738 -0.45444 -0.44828 -0.44731 Alpha occ. eigenvalues -- -0.44025 -0.43765 -0.43006 -0.42648 -0.42350 Alpha occ. eigenvalues -- -0.41882 -0.40058 -0.39806 -0.38794 -0.38354 Alpha occ. eigenvalues -- -0.38111 -0.37676 -0.37332 -0.36272 -0.35159 Alpha occ. eigenvalues -- -0.34465 -0.33489 -0.33083 -0.32365 -0.31695 Alpha occ. eigenvalues -- -0.30487 -0.29450 -0.28985 -0.27947 -0.27140 Alpha occ. eigenvalues -- -0.26611 -0.24624 -0.19355 Alpha virt. eigenvalues -- -0.15699 -0.07622 -0.02873 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0.56918 0.57517 0.57662 Alpha virt. eigenvalues -- 0.58527 0.59003 0.59352 0.59707 0.60079 Alpha virt. eigenvalues -- 0.60859 0.61278 0.62095 0.62336 0.62710 Alpha virt. eigenvalues -- 0.63809 0.64222 0.65059 0.65677 0.66246 Alpha virt. eigenvalues -- 0.66408 0.66779 0.66855 0.67406 0.68208 Alpha virt. eigenvalues -- 0.70419 0.70502 0.71198 0.71357 0.72362 Alpha virt. eigenvalues -- 0.72558 0.72756 0.73740 0.75008 0.75843 Alpha virt. eigenvalues -- 0.76599 0.77150 0.77335 0.77718 0.78592 Alpha virt. eigenvalues -- 0.78597 0.79010 0.79874 0.79964 0.80844 Alpha virt. eigenvalues -- 0.82264 0.82387 0.82923 0.83379 0.83928 Alpha virt. eigenvalues -- 0.84164 0.84671 0.85704 0.86138 0.86559 Alpha virt. eigenvalues -- 0.86848 0.87653 0.88228 0.88419 0.88935 Alpha virt. eigenvalues -- 0.89733 0.89982 0.90683 0.91207 0.92621 Alpha virt. eigenvalues -- 0.92735 0.93626 0.94414 0.95095 0.96166 Alpha virt. eigenvalues -- 0.97389 0.98687 0.98882 1.00263 1.01321 Alpha virt. eigenvalues -- 1.01835 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-0.000746 0.000085 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017637 4 O 0.000000 0.000000 0.004579 0.008742 -0.000000 0.002662 5 H 0.000000 0.000000 -0.000166 0.000198 -0.000000 -0.000029 6 N 0.000000 -0.041613 -0.030000 0.000112 0.000000 -0.000000 7 N 0.000000 -0.048283 0.003019 -0.000081 -0.000002 -0.000011 8 N 0.000000 0.005512 -0.041915 0.000045 -0.000000 0.000043 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000900 10 N 0.886234 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404399 0.005639 -0.000047 0.000001 -0.000000 12 C 0.000000 0.006054 0.391207 0.001304 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.002089 -0.000783 0.000001 -0.001300 14 C 0.000000 0.000001 -0.000397 -0.009140 0.000012 -0.024111 15 C -0.000000 -0.000001 0.000126 -0.043322 0.000484 -0.008525 16 C -0.000000 0.000005 0.000059 0.360619 0.005115 -0.000230 17 C 0.000000 0.000011 -0.000000 -0.017361 -0.043369 0.000008 18 C -0.000000 0.000011 0.000000 0.005969 0.367290 -0.000016 19 C 0.000000 0.000003 0.000000 0.000086 -0.031379 0.000192 20 C 0.000000 0.000001 -0.000008 0.003355 0.002775 0.000252 21 C -0.000000 -0.000000 0.000039 0.000573 0.000002 0.351088 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.027166 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000048 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000429 25 C 0.001081 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005135 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041163 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245066 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041164 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004726 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.667812 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.510618 -0.000108 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000108 0.477857 0.000118 0.000000 -0.000001 34 H -0.000000 0.000000 0.000118 0.530355 -0.000128 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000128 0.541236 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.473409 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000196 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005251 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005428 -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 -0.000093 -0.000003 -0.000000 0.000471 43 H 0.000000 0.000005 0.001012 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.026659 -0.000005 -0.000000 -0.000000 0.000093 -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 0.011132 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002860 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000204 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000184 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004363 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029937 9 N 0.003815 0.000016 0.000001 -0.000004 0.015614 0.000002 10 N 0.000000 -0.000000 0.000543 0.000516 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000078 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003970 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376321 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030506 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005978 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000070 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 0.001101 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000035 -0.000770 22 C 0.002451 -0.000003 -0.000000 0.000000 -0.000317 0.000163 23 C 0.361150 0.004425 0.000004 0.000001 0.000580 0.000000 24 C -0.007135 -0.010045 -0.000164 -0.000158 -0.011202 0.000000 25 C -0.004576 -0.035474 0.002575 0.002740 -0.039001 0.000000 26 C 0.002383 0.373401 -0.027404 0.000473 0.004333 0.000000 27 C 0.000067 -0.029925 0.379595 0.003859 0.000439 -0.000000 28 C 0.000001 0.003288 -0.038339 -0.039291 0.003355 0.000000 29 C 0.000001 0.000503 0.003779 0.380300 -0.032221 0.000000 30 C -0.000171 0.004311 0.000532 -0.027530 0.377550 -0.000000 31 C 0.000000 -0.000196 -0.005251 -0.005428 -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 -0.000093 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 0.000471 37 H 0.445686 0.002307 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002307 0.530688 -0.004083 0.000014 -0.000129 0.000000 39 H -0.000002 -0.004083 0.511899 -0.000129 0.000014 0.000000 40 H 0.000000 0.000014 -0.000129 0.512380 -0.003944 0.000000 41 H -0.000009 -0.000129 0.000014 -0.003944 0.511056 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487770 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016816 43 1 S 0.000947 2 F -0.000000 3 F 0.000129 4 O -0.001502 5 H -0.000277 6 N 0.000076 7 N 0.002684 8 N -0.035555 9 N -0.000018 10 N 0.000000 11 C -0.000253 12 C -0.000659 13 C 0.385472 14 C -0.039646 15 C 0.005923 16 C 0.000039 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000016 21 C -0.002076 22 C 0.001030 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 0.001012 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 -0.016816 43 H 0.504965 Mulliken charges: 1 1 S 0.397907 2 F -0.296711 3 F -0.305540 4 O -0.564229 5 H 0.354139 6 N -0.510493 7 N -0.280528 8 N -0.297829 9 N -0.500899 10 N -0.523443 11 C 0.188889 12 C 0.282137 13 C -0.074550 14 C 0.147342 15 C -0.022661 16 C -0.223836 17 C 0.347547 18 C -0.222154 19 C -0.161307 20 C 0.324469 21 C -0.085116 22 C 0.050739 23 C -0.362566 24 C 0.288298 25 C 0.054101 26 C -0.152507 27 C -0.115269 28 C 0.048247 29 C -0.110044 30 C -0.134961 31 C 0.283324 32 H 0.163540 33 H 0.186918 34 H 0.160246 35 H 0.157882 36 H 0.209932 37 H 0.220767 38 H 0.160906 39 H 0.176431 40 H 0.176200 41 H 0.173919 42 H 0.196306 43 H 0.194459 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.397907 2 F -0.296711 3 F -0.305540 4 O -0.210090 6 N -0.510493 7 N -0.280528 8 N -0.297829 9 N -0.500899 10 N -0.523443 11 C 0.352429 12 C 0.469055 13 C 0.316215 14 C 0.147342 15 C -0.022661 16 C -0.063590 17 C 0.347547 18 C -0.064272 19 C -0.161307 20 C 0.324469 21 C 0.124817 22 C 0.050739 23 C -0.141799 24 C 0.288298 25 C 0.054101 26 C 0.008399 27 C 0.061162 28 C 0.048247 29 C 0.066156 30 C 0.038958 31 C 0.283324 Electronic spatial extent (au): = 101926.7833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2799 Y= -8.2474 Z= 4.6809 Tot= 9.4872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.8554 YY= -297.0763 ZZ= -199.8176 XY= -9.8720 XZ= 35.5578 YZ= -43.5132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.0610 YY= -71.1599 ZZ= 26.0988 XY= -9.8720 XZ= 35.5578 YZ= -43.5132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1135.2730 YYY= -5408.0136 ZZZ= -5305.2825 XYY= -544.9723 XXY= -1393.2248 XXZ= -1157.3494 XZZ= 40.8448 YZZ= -2406.2726 YYZ= -2053.7075 XYZ= 171.9763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7369.2136 YYYY= -78027.2888 ZZZZ= -111538.3126 XXXY= -8330.5340 XXXZ= -5449.2182 YYYX= -10395.3831 YYYZ= -37698.7318 ZZZX= -1048.1965 ZZZY= -52526.2028 XXYY= -12359.2361 XXZZ= -12531.5985 YYZZ= -36241.8378 XXYZ= -9057.7344 YYXZ= -1178.5945 ZZXY= -238.2877 N-N= 2.817737371237D+03 E-N=-9.740749777051D+03 KE= 1.741045690374D+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 -0.001203517 0.001363430 0.003706109 2 9 -0.001369692 -0.002332087 -0.002564170 3 9 0.002253698 0.002397667 0.002074813 4 8 -0.002866438 0.001738915 -0.000123758 5 1 0.002884135 -0.000716673 -0.000196567 6 7 0.000129251 0.001267382 -0.001847468 7 7 0.000347411 -0.001717129 -0.000468402 8 7 -0.000841535 -0.001488215 -0.001610527 9 7 -0.000308505 0.000446102 0.001909725 10 7 -0.000219067 0.000324511 0.000767548 11 6 0.000372974 0.001680495 -0.002827042 12 6 -0.000420345 -0.000091005 0.004922613 13 6 0.001162996 0.000453132 0.003103377 14 6 -0.001519284 -0.004071926 -0.001077776 15 6 0.001863816 0.000635195 0.002116559 16 6 0.000616520 -0.001226062 -0.001312004 17 6 0.000755281 0.003006791 0.002824839 18 6 -0.001160671 -0.004788852 -0.000133458 19 6 0.002452946 0.010716271 0.001922491 20 6 -0.005224086 -0.007109092 -0.005239878 21 6 0.000191042 0.000352271 0.001309002 22 6 0.000373829 -0.002662578 -0.001551477 23 6 0.001402245 -0.002786525 -0.004500622 24 6 0.000008813 0.004118461 -0.000640728 25 6 -0.000312059 0.000306846 0.000613108 26 6 0.000495879 -0.001647845 -0.000291843 27 6 -0.000140670 -0.000692061 0.001403731 28 6 0.000327405 -0.000575691 -0.001026327 29 6 -0.000353190 0.001976701 0.000124811 30 6 0.000017352 0.000359840 -0.000217414 31 6 0.000354208 -0.000427121 -0.001304140 32 1 0.000058980 0.000042341 0.000002430 33 1 0.000048995 0.000588561 0.000251050 34 1 -0.000376057 0.000177600 0.000913378 35 1 0.000210615 -0.000010466 -0.000377525 36 1 0.000232684 -0.000018069 0.000150820 37 1 0.000316560 -0.000049140 -0.000360172 38 1 -0.000347951 0.000590466 0.000384395 39 1 0.000153569 -0.000125036 -0.000678190 40 1 0.000147259 -0.000324482 -0.000473093 41 1 -0.000295899 0.000201158 0.000648574 42 1 0.000129900 -0.000582457 0.000264441 43 1 -0.000349398 0.000698375 -0.000591234 ------------------------------------------------------------------- Cartesian Forces: Max 0.010716271 RMS 0.001994210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006301466 RMS 0.001059180 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=-9.74888564D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03507853 RMS(Int)= 0.00038694 Iteration 2 RMS(Cart)= 0.00065872 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00138 0.00000 -0.00506 -0.00506 3.36586 R2 3.21406 -0.00419 0.00000 -0.01180 -0.01181 3.20225 R3 2.53496 0.00365 0.00000 0.00641 0.00641 2.54137 R4 2.56825 0.00384 0.00000 0.00722 0.00722 2.57547 R5 1.83310 -0.00274 0.00000 -0.00512 -0.00512 1.82798 R6 2.67499 -0.00099 0.00000 -0.00228 -0.00228 2.67270 R7 2.56909 0.00024 0.00000 0.00082 0.00082 2.56991 R8 2.48738 0.00364 0.00000 0.00591 0.00591 2.49329 R9 2.55502 0.00106 0.00000 0.00160 0.00160 2.55663 R10 2.49319 0.00028 0.00000 0.00053 0.00053 2.49372 R11 2.55086 -0.00248 0.00000 -0.00476 -0.00476 2.54610 R12 2.71375 0.00142 0.00000 0.00352 0.00352 2.71727 R13 2.52650 0.00109 0.00000 0.00195 0.00196 2.52845 R14 2.54229 -0.00200 0.00000 -0.00349 -0.00349 2.53881 R15 2.19679 0.00086 0.00000 0.00068 0.00068 2.19748 R16 2.04373 0.00002 0.00000 0.00006 0.00006 2.04379 R17 2.04161 -0.00040 0.00000 -0.00111 -0.00111 2.04050 R18 2.92295 0.00046 0.00000 0.00164 0.00164 2.92459 R19 2.05745 -0.00047 0.00000 -0.00133 -0.00133 2.05612 R20 2.06763 -0.00096 0.00000 -0.00279 -0.00279 2.06484 R21 2.96296 0.00058 0.00000 0.00220 0.00220 2.96515 R22 2.78235 0.00004 0.00000 0.00010 0.00010 2.78246 R23 2.64066 -0.00058 0.00000 -0.00152 -0.00153 2.63913 R24 2.63766 0.00081 0.00000 0.00180 0.00180 2.63946 R25 2.62573 -0.00018 0.00000 -0.00067 -0.00068 2.62505 R26 2.04822 -0.00021 0.00000 -0.00058 -0.00058 2.04764 R27 2.64916 0.00041 0.00000 0.00086 0.00086 2.65002 R28 2.58935 0.00420 0.00000 0.00846 0.00847 2.59782 R29 2.05855 0.00011 0.00000 0.00031 0.00031 2.05885 R30 2.57499 0.00169 0.00000 0.00348 0.00349 2.57847 R31 2.62193 -0.00152 0.00000 -0.00318 -0.00318 2.61875 R32 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R33 2.63392 0.00298 0.00000 0.00637 0.00637 2.64028 R34 2.04512 -0.00022 0.00000 -0.00060 -0.00060 2.04452 R35 2.77743 -0.00001 0.00000 -0.00003 -0.00003 2.77740 R36 2.64868 0.00048 0.00000 0.00106 0.00106 2.64974 R37 2.64984 0.00076 0.00000 0.00165 0.00165 2.65149 R38 2.62020 -0.00038 0.00000 -0.00077 -0.00077 2.61943 R39 2.05276 -0.00069 0.00000 -0.00195 -0.00195 2.05082 R40 2.64887 0.00056 0.00000 0.00125 0.00125 2.65012 R41 2.05172 -0.00046 0.00000 -0.00131 -0.00131 2.05041 R42 2.64928 0.00048 0.00000 0.00105 0.00105 2.65033 R43 2.70261 -0.00055 0.00000 -0.00135 -0.00135 2.70126 R44 2.61973 -0.00070 0.00000 -0.00148 -0.00148 2.61825 R45 2.05192 -0.00040 0.00000 -0.00114 -0.00114 2.05078 R46 2.05077 -0.00041 0.00000 -0.00114 -0.00114 2.04963 A1 1.54915 -0.00002 0.00000 -0.00058 -0.00060 1.54855 A2 1.88409 0.00213 0.00000 0.01321 0.01321 1.89730 A3 1.78496 0.00092 0.00000 0.00539 0.00539 1.79035 A4 1.78164 0.00185 0.00000 0.00671 0.00671 1.78835 A5 1.91481 -0.00015 0.00000 -0.00113 -0.00114 1.91367 A6 2.10043 0.00159 0.00000 0.00739 0.00738 2.10780 A7 2.25533 -0.00142 0.00000 -0.00470 -0.00472 2.25060 A8 1.95954 -0.00123 0.00000 -0.00449 -0.00449 1.95505 A9 2.01589 -0.00212 0.00000 -0.00859 -0.00859 2.00730 A10 2.14781 0.00110 0.00000 0.00453 0.00453 2.15234 A11 2.11945 0.00102 0.00000 0.00405 0.00405 2.12351 A12 1.92729 -0.00050 0.00000 -0.00234 -0.00234 1.92495 A13 2.21561 0.00076 0.00000 0.00434 0.00434 2.21995 A14 2.14028 -0.00026 0.00000 -0.00200 -0.00200 2.13828 A15 1.93647 -0.00075 0.00000 -0.00310 -0.00311 1.93336 A16 1.87769 0.00042 0.00000 0.00519 0.00519 1.88288 A17 1.91977 0.00005 0.00000 -0.00298 -0.00299 1.91678 A18 1.92486 0.00045 0.00000 0.00501 0.00501 1.92987 A19 1.88751 0.00012 0.00000 -0.00186 -0.00187 1.88564 A20 1.91780 -0.00028 0.00000 -0.00230 -0.00229 1.91551 A21 1.82760 -0.00020 0.00000 -0.00121 -0.00120 1.82639 A22 1.94367 -0.00009 0.00000 0.00356 0.00355 1.94722 A23 1.95536 0.00084 0.00000 0.00631 0.00629 1.96165 A24 1.89981 0.00079 0.00000 0.00303 0.00301 1.90283 A25 1.96952 -0.00122 0.00000 -0.01060 -0.01060 1.95892 A26 1.86863 -0.00012 0.00000 -0.00103 -0.00105 1.86759 A27 2.08438 -0.00110 0.00000 -0.00383 -0.00384 2.08053 A28 2.11116 0.00188 0.00000 0.00807 0.00806 2.11922 A29 2.08127 -0.00076 0.00000 -0.00350 -0.00351 2.07776 A30 2.08471 -0.00061 0.00000 -0.00401 -0.00406 2.08065 A31 2.12830 -0.00021 0.00000 -0.00063 -0.00067 2.12763 A32 2.06648 0.00085 0.00000 0.00604 0.00600 2.07248 A33 2.07372 -0.00113 0.00000 -0.00374 -0.00378 2.06994 A34 2.09189 0.00015 0.00000 0.00136 0.00132 2.09321 A35 2.11569 0.00100 0.00000 0.00328 0.00325 2.11895 A36 2.04076 0.00224 0.00000 0.01045 0.01045 2.05120 A37 2.08181 -0.00119 0.00000 -0.00521 -0.00527 2.07654 A38 2.15814 -0.00102 0.00000 -0.00417 -0.00423 2.15391 A39 2.15778 -0.00630 0.00000 -0.02409 -0.02403 2.13375 A40 2.07637 -0.00145 0.00000 -0.00590 -0.00592 2.07045 A41 2.12443 -0.00299 0.00000 -0.01203 -0.01204 2.11239 A42 2.08049 0.00445 0.00000 0.01814 0.01816 2.09865 A43 2.22544 0.00012 0.00000 0.00058 0.00057 2.22601 A44 2.04942 0.00002 0.00000 0.00027 0.00025 2.04968 A45 2.00827 -0.00014 0.00000 -0.00076 -0.00077 2.00750 A46 1.96521 0.00098 0.00000 0.00386 0.00385 1.96906 A47 2.19297 0.00024 0.00000 0.00080 0.00079 2.19376 A48 2.12388 -0.00122 0.00000 -0.00504 -0.00505 2.11883 A49 1.94637 0.00056 0.00000 0.00227 0.00225 1.94862 A50 2.10467 -0.00067 0.00000 -0.00358 -0.00357 2.10110 A51 2.23192 0.00011 0.00000 0.00124 0.00124 2.23316 A52 2.00440 -0.00029 0.00000 -0.00099 -0.00101 2.00339 A53 2.08899 0.00075 0.00000 0.00297 0.00297 2.09196 A54 2.18965 -0.00047 0.00000 -0.00189 -0.00188 2.18777 A55 2.12515 -0.00099 0.00000 -0.00403 -0.00403 2.12112 A56 2.08013 0.00021 0.00000 0.00077 0.00077 2.08090 A57 2.07791 0.00078 0.00000 0.00325 0.00325 2.08116 A58 2.10721 -0.00052 0.00000 -0.00211 -0.00211 2.10510 A59 2.10200 0.00062 0.00000 0.00333 0.00333 2.10533 A60 2.07387 -0.00010 0.00000 -0.00119 -0.00119 2.07267 A61 2.09062 -0.00056 0.00000 -0.00226 -0.00226 2.08835 A62 2.10444 -0.00027 0.00000 -0.00226 -0.00226 2.10218 A63 2.08811 0.00083 0.00000 0.00453 0.00453 2.09264 A64 2.09292 0.00127 0.00000 0.00528 0.00528 2.09819 A65 2.09321 -0.00047 0.00000 -0.00199 -0.00199 2.09122 A66 2.09706 -0.00080 0.00000 -0.00329 -0.00329 2.09377 A67 2.09212 -0.00089 0.00000 -0.00388 -0.00388 2.08824 A68 2.08753 0.00089 0.00000 0.00470 0.00470 2.09223 A69 2.10354 0.00000 0.00000 -0.00082 -0.00082 2.10272 A70 2.10556 -0.00008 0.00000 -0.00026 -0.00026 2.10530 A71 2.07322 0.00067 0.00000 0.00401 0.00401 2.07723 A72 2.10441 -0.00058 0.00000 -0.00375 -0.00375 2.10066 A73 3.13997 0.00006 0.00000 0.00331 0.00331 3.14328 A74 3.14094 0.00001 0.00000 0.00076 0.00076 3.14170 D1 -0.00450 -0.00012 0.00000 -0.00849 -0.00849 -0.01299 D2 3.08642 -0.00031 0.00000 -0.01698 -0.01701 3.06941 D3 -0.00418 0.00017 0.00000 0.01083 0.01082 0.00664 D4 3.11641 0.00015 0.00000 0.00741 0.00740 3.12382 D5 -2.89686 -0.00054 0.00000 0.00145 0.00145 -2.89541 D6 -0.84645 0.00024 0.00000 0.00612 0.00610 -0.84035 D7 1.24592 0.00060 0.00000 0.01157 0.01159 1.25750 D8 0.00481 -0.00008 0.00000 -0.00218 -0.00217 0.00264 D9 3.13773 -0.00007 0.00000 -0.00269 -0.00269 3.13505 D10 -0.01436 0.00006 0.00000 0.00239 0.00239 -0.01197 D11 3.12724 0.00014 0.00000 0.00460 0.00460 3.13184 D12 -0.01512 -0.00003 0.00000 0.00054 0.00054 -0.01458 D13 -3.00181 -0.00002 0.00000 -0.00841 -0.00845 -3.01026 D14 0.00641 0.00006 0.00000 0.00101 0.00100 0.00741 D15 -3.12667 0.00004 0.00000 0.00151 0.00151 -3.12516 D16 0.01961 -0.00005 0.00000 -0.00206 -0.00206 0.01755 D17 -3.12199 -0.00013 0.00000 -0.00416 -0.00414 -3.12613 D18 2.98848 0.00030 0.00000 0.00936 0.00933 2.99781 D19 -0.15312 0.00022 0.00000 0.00726 0.00724 -0.14588 D20 1.70919 0.00047 0.00000 0.02187 0.02188 1.73106 D21 -0.39772 0.00010 0.00000 0.01429 0.01429 -0.38343 D22 -2.48628 0.00017 0.00000 0.01565 0.01567 -2.47061 D23 -1.24381 0.00027 0.00000 0.01028 0.01027 -1.23354 D24 2.93247 -0.00009 0.00000 0.00269 0.00269 2.93516 D25 0.84391 -0.00002 0.00000 0.00406 0.00406 0.84797 D26 0.01224 0.00004 0.00000 0.00360 0.00358 0.01583 D27 -3.08096 0.00017 0.00000 0.01153 0.01151 -3.06945 D28 -0.01589 0.00011 0.00000 0.00501 0.00499 -0.01089 D29 -3.14001 0.00003 0.00000 -0.00053 -0.00055 -3.14057 D30 1.21008 -0.00025 0.00000 -0.01041 -0.01042 1.19966 D31 -0.87011 -0.00042 0.00000 -0.01540 -0.01540 -0.88551 D32 -2.94192 -0.00005 0.00000 -0.00956 -0.00955 -2.95147 D33 -2.99434 0.00008 0.00000 -0.00269 -0.00270 -2.99703 D34 1.20866 -0.00009 0.00000 -0.00768 -0.00768 1.20098 D35 -0.86315 0.00028 0.00000 -0.00184 -0.00183 -0.86498 D36 -0.89683 0.00007 0.00000 -0.00366 -0.00368 -0.90050 D37 -2.97701 -0.00010 0.00000 -0.00865 -0.00866 -2.98567 D38 1.23436 0.00027 0.00000 -0.00281 -0.00281 1.23155 D39 -0.10604 0.00044 0.00000 0.05521 0.05521 -0.05083 D40 -3.12554 0.00037 0.00000 0.04849 0.04848 -3.07706 D41 1.90012 0.00061 0.00000 0.05752 0.05754 1.95766 D42 -1.11938 0.00054 0.00000 0.05081 0.05081 -1.06857 D43 -2.24901 -0.00046 0.00000 0.04588 0.04589 -2.20312 D44 1.01468 -0.00053 0.00000 0.03917 0.03916 1.05384 D45 0.13601 -0.00016 0.00000 0.00378 0.00377 0.13978 D46 -2.99437 -0.00035 0.00000 -0.00755 -0.00756 -3.00193 D47 -1.92161 0.00035 0.00000 0.00819 0.00821 -1.91340 D48 1.23120 0.00016 0.00000 -0.00314 -0.00312 1.22808 D49 2.27169 0.00017 0.00000 0.01143 0.01142 2.28312 D50 -0.85868 -0.00002 0.00000 0.00010 0.00009 -0.85860 D51 -3.04901 -0.00024 0.00000 -0.01001 -0.01000 -3.05901 D52 -0.00113 0.00019 0.00000 0.00797 0.00797 0.00684 D53 -0.02740 0.00001 0.00000 -0.00260 -0.00261 -0.03001 D54 3.02048 0.00045 0.00000 0.01539 0.01536 3.03584 D55 0.02682 0.00003 0.00000 0.00301 0.00301 0.02983 D56 3.10343 0.00011 0.00000 0.00619 0.00618 3.10961 D57 -2.99289 -0.00002 0.00000 -0.00367 -0.00369 -2.99658 D58 0.08372 0.00007 0.00000 -0.00049 -0.00051 0.08320 D59 -3.14112 -0.00024 0.00000 -0.01101 -0.01097 3.13110 D60 -0.06561 0.00015 0.00000 0.00477 0.00479 -0.06082 D61 0.09087 -0.00061 0.00000 -0.02802 -0.02802 0.06284 D62 -3.11681 -0.00021 0.00000 -0.01224 -0.01227 -3.12908 D63 -3.10942 0.00037 0.00000 0.01394 0.01396 -3.09546 D64 0.10506 -0.00004 0.00000 -0.00152 -0.00151 0.10356 D65 0.09894 0.00001 0.00000 -0.00182 -0.00181 0.09713 D66 -2.96977 -0.00039 0.00000 -0.01727 -0.01728 -2.98704 D67 -0.04129 -0.00006 0.00000 -0.00198 -0.00197 -0.04326 D68 3.02393 0.00037 0.00000 0.01421 0.01423 3.03816 D69 3.02533 0.00021 0.00000 0.00676 0.00674 3.03207 D70 -0.04942 0.00005 0.00000 0.00321 0.00321 -0.04621 D71 0.07487 0.00003 0.00000 0.00105 0.00105 0.07592 D72 -3.12170 -0.00012 0.00000 -0.00791 -0.00790 -3.12960 D73 -3.07771 0.00022 0.00000 0.01216 0.01215 -3.06556 D74 0.00890 0.00007 0.00000 0.00320 0.00320 0.01211 D75 0.01232 -0.00018 0.00000 -0.01154 -0.01155 0.00077 D76 3.13528 -0.00008 0.00000 -0.00558 -0.00559 3.12969 D77 -3.10637 -0.00015 0.00000 -0.00775 -0.00774 -3.11411 D78 0.01659 -0.00005 0.00000 -0.00178 -0.00179 0.01480 D79 -2.97560 0.00005 0.00000 0.00325 0.00325 -2.97235 D80 0.16421 0.00005 0.00000 0.00356 0.00356 0.16777 D81 0.18545 -0.00005 0.00000 -0.00294 -0.00294 0.18251 D82 -2.95792 -0.00004 0.00000 -0.00263 -0.00263 -2.96055 D83 -3.13531 -0.00003 0.00000 -0.00135 -0.00135 -3.13666 D84 0.02230 -0.00007 0.00000 -0.00335 -0.00335 0.01895 D85 0.00806 -0.00004 0.00000 -0.00166 -0.00165 0.00641 D86 -3.11752 -0.00008 0.00000 -0.00365 -0.00365 -3.12117 D87 3.13561 0.00003 0.00000 0.00157 0.00157 3.13718 D88 -0.00536 0.00006 0.00000 0.00287 0.00288 -0.00248 D89 -0.00771 0.00004 0.00000 0.00186 0.00186 -0.00585 D90 3.13450 0.00007 0.00000 0.00316 0.00317 3.13767 D91 -0.00262 0.00001 0.00000 0.00029 0.00029 -0.00233 D92 -3.13872 -0.00001 0.00000 -0.00051 -0.00051 -3.13923 D93 3.12321 0.00005 0.00000 0.00230 0.00229 3.12550 D94 -0.01289 0.00004 0.00000 0.00150 0.00150 -0.01139 D95 -0.00327 0.00002 0.00000 0.00090 0.00090 -0.00237 D96 3.14127 -0.00000 0.00000 -0.00022 -0.00022 3.14105 D97 3.13288 0.00004 0.00000 0.00167 0.00167 3.13455 D98 -0.00577 0.00001 0.00000 0.00055 0.00055 -0.00522 D99 0.00361 -0.00001 0.00000 -0.00070 -0.00070 0.00292 D100 -3.13910 -0.00004 0.00000 -0.00166 -0.00166 -3.14076 D101 -3.14093 0.00001 0.00000 0.00043 0.00043 -3.14050 D102 -0.00047 -0.00001 0.00000 -0.00053 -0.00053 -0.00100 D103 0.00193 -0.00002 0.00000 -0.00070 -0.00070 0.00123 D104 -3.14029 -0.00005 0.00000 -0.00203 -0.00202 3.14087 D105 -3.13853 0.00001 0.00000 0.00027 0.00027 -3.13826 D106 0.00244 -0.00002 0.00000 -0.00106 -0.00106 0.00138 Item Value Threshold Converged? Maximum Force 0.006301 0.000002 NO RMS Force 0.001059 0.000001 NO Maximum Displacement 0.175836 0.000006 NO RMS Displacement 0.035281 0.000004 NO Predicted change in Energy=-4.991363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193984 5.322637 7.765472 2 9 0 -0.123796 7.409094 1.321088 3 9 0 3.073419 10.142851 4.790603 4 8 0 2.693179 5.908810 5.070559 5 1 0 1.740572 5.744770 5.033795 6 7 0 4.806106 6.201535 1.541827 7 7 0 4.804053 8.208809 2.580627 8 7 0 4.685710 7.206812 3.481935 9 7 0 1.871059 7.705291 8.780267 10 7 0 -0.102153 9.164597 15.971679 11 6 0 4.878071 7.555476 1.436479 12 6 0 4.676021 6.021013 2.842322 13 6 0 4.413633 7.489995 4.865188 14 6 0 2.909694 7.302308 5.178385 15 6 0 2.064324 8.100596 4.124757 16 6 0 1.284161 7.398186 3.203692 17 6 0 0.614107 8.098934 2.208896 18 6 0 0.646258 9.499805 2.153602 19 6 0 1.459890 10.152447 3.049080 20 6 0 2.178979 9.486903 3.998680 21 6 0 2.547569 7.825160 6.506349 22 6 0 2.192126 7.098738 7.631680 23 6 0 1.774936 5.483100 9.399540 24 6 0 1.644918 6.824258 9.768993 25 6 0 1.277316 7.305583 11.108145 26 6 0 1.229064 6.440522 12.210621 27 6 0 0.874248 6.913790 13.464219 28 6 0 0.563516 8.271099 13.631048 29 6 0 0.613965 9.146485 12.536448 30 6 0 0.969233 8.662619 11.287719 31 6 0 0.196518 8.762787 14.922120 32 1 0 4.996014 8.072600 0.493944 33 1 0 4.575608 5.080967 3.364023 34 1 0 1.239903 6.315539 3.198507 35 1 0 -0.006622 10.015387 1.450089 36 1 0 2.554218 8.901605 6.638439 37 1 0 1.619378 4.605796 10.013282 38 1 0 1.481319 5.390701 12.101077 39 1 0 0.839909 6.242418 14.315908 40 1 0 0.373155 10.195937 12.672000 41 1 0 1.011294 9.329214 10.433159 42 1 0 4.720357 8.515016 5.062951 43 1 0 4.979785 6.805808 5.501804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.159294 0.000000 3 F 5.732165 5.452811 0.000000 4 O 2.802740 4.923895 4.260289 0.000000 5 H 2.801042 4.475493 4.602037 0.967327 0.000000 6 N 6.806570 5.080439 5.393582 4.123360 4.669044 7 N 6.482675 5.148756 3.408755 3.993188 4.634053 8 N 5.301651 5.276507 3.596168 2.859845 3.635888 9 N 2.609814 7.727001 4.827504 4.202994 4.230452 10 N 9.347446 14.755409 11.664378 11.715309 11.607246 11 C 7.228142 5.005339 4.604501 4.548823 5.105217 12 C 5.557485 5.222947 4.832565 2.984843 3.673653 13 C 4.246872 5.758078 2.973110 2.345694 3.196794 14 C 3.335319 4.908381 2.871562 1.414334 1.952864 15 C 4.581339 3.623066 2.373274 2.468588 2.545797 16 C 5.093674 2.350885 3.640456 2.772863 2.508261 17 C 6.409319 1.344836 4.109869 4.160324 3.845915 18 C 7.165003 2.378473 3.641208 5.059029 4.857296 19 C 6.790457 3.608324 2.374125 4.859612 4.842054 20 C 5.615163 4.097506 1.362877 3.770421 3.907329 21 C 2.823656 5.847755 2.931210 2.398978 2.673515 22 C 1.781134 6.729294 4.256174 2.868157 2.964142 23 C 1.694558 8.519157 6.681440 4.445726 4.373715 24 C 2.563286 8.650866 6.151263 4.900222 4.857627 25 C 3.993221 9.887381 7.154537 6.356735 6.288757 26 C 4.684025 11.015911 8.495031 7.307998 7.228592 27 C 6.062111 12.194140 9.512876 8.647082 8.555067 28 C 6.764380 12.359231 9.378515 9.132243 9.037730 29 C 6.315100 11.373088 8.187781 8.399117 8.314488 30 C 5.006169 10.104444 6.987933 7.014880 6.944089 31 C 8.187925 13.671985 10.622089 10.556124 10.453301 32 H 8.263703 5.228467 5.142334 5.561514 6.052020 33 H 5.010318 5.628336 5.469404 2.672288 3.356516 34 H 4.770041 2.565199 4.532645 2.404583 1.986134 35 H 8.169983 2.612112 4.545541 6.104155 5.842414 36 H 3.769480 6.137881 2.285773 3.381476 3.633526 37 H 2.428309 9.297923 7.749167 5.223160 5.109524 38 H 4.394314 11.084154 8.863449 7.152987 7.080893 39 H 6.751869 13.082631 10.532492 9.435168 9.338976 40 H 7.151118 11.698575 8.331306 9.030165 8.945663 41 H 4.956608 9.381105 6.062408 6.579162 6.521749 42 H 4.886457 6.220163 2.331615 3.301790 4.068690 43 H 3.883900 6.624869 3.908440 2.493821 3.440543 6 7 8 9 10 6 N 0.000000 7 N 2.260145 0.000000 8 N 2.188400 1.352908 0.000000 9 N 7.954294 6.876884 6.020222 0.000000 10 N 15.527117 14.293519 13.518516 7.598654 0.000000 11 C 1.359938 1.319620 2.083856 7.936989 15.448752 12 C 1.319393 2.207109 1.347337 6.779660 14.321072 13 C 3.585930 2.426591 1.437919 4.673208 12.105815 14 C 4.246485 3.340463 2.457905 3.770241 11.359337 15 C 4.218451 3.146771 2.843191 4.676258 12.090297 16 C 4.074048 3.665374 3.418272 5.615777 12.963934 17 C 4.649511 4.207838 4.358263 6.702075 13.822550 18 C 5.343893 4.374504 4.831093 6.973745 13.842390 19 C 5.392464 3.896229 4.389765 6.245329 13.054095 20 C 4.871505 3.245830 3.427760 5.111999 12.192628 21 C 5.690661 4.544249 3.755141 2.375445 9.920061 22 C 6.687613 5.793752 4.842523 1.337999 8.893092 23 C 8.452679 7.943716 6.816292 2.308868 7.763369 24 C 8.835561 7.973062 6.994273 1.343479 6.855857 25 C 10.256008 9.272122 8.353800 2.435428 5.386357 26 C 11.255021 10.423252 9.419425 3.712024 4.830971 27 C 12.574189 11.643583 10.689205 4.853814 3.508112 28 C 12.978133 11.836294 11.005894 5.055678 2.592298 29 C 12.129652 10.842253 10.115614 4.214999 3.509127 30 C 10.759226 9.524981 8.767089 2.831446 4.831080 31 C 14.381952 13.185171 12.387564 6.453274 1.162855 32 H 2.152907 2.099916 3.126334 8.863600 16.332301 33 H 2.151558 3.232537 2.131958 6.598284 14.053842 34 H 3.933877 4.082820 3.570474 5.786693 13.155690 35 H 6.141354 5.261600 5.833907 7.911622 14.546806 36 H 6.191674 4.691222 4.168825 2.546626 9.707464 37 H 9.190602 8.852583 7.669822 3.345225 7.697327 38 H 11.099973 10.470017 9.373153 4.066570 5.633049 39 H 13.375707 12.541849 11.536690 5.817782 3.488293 40 H 12.628818 11.198989 10.582547 4.857224 3.489622 41 H 10.160647 8.792189 8.144043 2.471512 5.651732 42 H 4.214008 2.502539 2.052367 4.753167 11.944828 43 H 4.009579 3.245393 2.080182 4.606687 11.874690 11 12 13 14 15 11 C 0.000000 12 C 2.090884 0.000000 13 C 3.460641 2.513711 0.000000 14 C 4.235618 3.196689 1.547628 0.000000 15 C 3.929525 3.576349 2.537779 1.569091 0.000000 16 C 4.007988 3.678575 3.544375 2.559485 1.396566 17 C 4.367306 4.606314 4.675798 3.836951 2.402843 18 C 4.711997 5.367991 5.058177 4.370520 2.802526 19 C 4.585706 5.239751 4.371669 3.841765 2.394266 20 C 4.192896 4.425469 3.119640 2.588069 1.396741 21 C 5.586371 4.605469 2.507576 1.472412 2.445684 22 C 6.767822 5.501743 3.569545 2.564176 3.649460 23 C 8.794005 7.190462 5.617000 4.734484 5.895623 24 C 8.967649 7.603391 5.670651 4.785589 5.801925 25 C 10.323226 9.029127 6.988919 6.150343 7.072420 26 C 11.429808 9.991122 8.074543 7.281451 8.296668 27 C 12.692867 11.317032 9.316790 8.541021 9.489486 28 C 12.955115 11.763171 9.605926 8.825567 9.625542 29 C 11.996800 10.965626 8.719499 7.925431 8.599649 30 C 10.656065 9.593909 7.381588 6.552847 7.267952 31 C 14.326097 13.172122 10.979341 10.219330 10.977716 32 H 1.081527 3.134690 4.448187 5.185563 4.666733 33 H 3.151207 1.079787 2.843088 3.316856 4.000428 34 H 4.228292 3.467062 3.772232 2.771612 2.173486 35 H 5.469147 6.310348 6.130185 5.455812 3.887042 36 H 5.854292 5.216355 2.931635 2.194510 2.683320 37 H 9.637491 7.922661 6.529114 5.684392 6.861948 38 H 11.399904 9.814680 8.084774 7.322442 8.444235 39 H 13.561363 12.099915 10.180572 9.428770 10.431279 40 H 12.389642 11.513784 9.197494 8.423858 8.961354 41 H 9.951801 9.055121 6.779449 5.943477 6.512626 42 H 3.754583 3.339642 1.088052 2.182313 2.847186 43 H 4.135120 2.789448 1.092667 2.153228 3.474572 16 17 18 19 20 16 C 0.000000 17 C 1.389114 0.000000 18 C 2.434422 1.402330 0.000000 19 C 2.764188 2.374483 1.374708 0.000000 20 C 2.407372 2.752926 2.398690 1.364469 0.000000 21 C 3.561748 4.720310 5.036450 4.307205 3.030784 22 C 4.530027 5.735601 6.177716 5.555315 4.347665 23 C 6.503610 7.739217 8.361307 7.888624 6.735205 24 C 6.600205 7.735789 8.133268 7.501220 6.377414 25 C 7.904998 8.959123 9.241033 8.549063 7.491038 26 C 9.057865 10.156919 10.528177 9.887644 8.810151 27 C 10.280130 11.320536 11.604720 10.922774 9.895437 28 C 10.488616 11.423562 11.543325 10.785222 9.842278 29 C 9.518721 10.380544 10.388906 9.577980 8.686693 30 C 8.188374 9.103235 9.178088 8.386627 7.434583 31 C 11.847644 12.737392 12.797677 12.020663 11.125468 32 H 4.644935 4.705620 4.869472 4.833079 4.713715 33 H 4.028503 5.112331 6.035813 5.960435 5.055580 34 H 1.083564 2.133413 3.403497 3.846113 3.402894 35 H 3.404553 2.152646 1.089499 2.173987 3.398744 36 H 3.958636 4.901955 4.910389 3.955459 2.729782 37 H 7.367518 8.609356 9.309826 8.904542 7.766195 38 H 9.123175 10.292804 10.795106 10.228065 9.105736 39 H 11.180989 12.250608 12.592449 11.942115 10.897935 40 H 9.914948 10.673895 10.544946 9.684187 8.887644 41 H 7.487891 8.325253 8.289356 7.443357 6.541473 42 H 4.063447 5.017972 5.102197 4.167433 2.921617 43 H 4.392024 5.619125 6.103076 5.441094 4.158386 21 22 23 24 25 21 C 0.000000 22 C 1.385785 0.000000 23 C 3.801679 2.430980 0.000000 24 C 3.530075 2.223259 1.397178 0.000000 25 C 4.802086 3.600759 2.547234 1.469739 0.000000 26 C 6.016178 4.725192 3.019405 2.506339 1.402181 27 C 7.214053 5.982434 4.402241 3.775798 2.422200 28 C 7.409229 6.326075 5.210196 4.263597 2.794061 29 C 6.468912 5.544421 4.960689 3.756915 2.422604 30 C 5.104311 4.160266 3.784669 2.478438 1.403108 31 C 8.788162 7.739640 6.614124 5.693020 4.223503 32 H 6.496547 7.730295 9.817866 9.940559 11.272900 33 H 4.638722 5.288221 6.665803 7.256144 8.706265 34 H 3.864035 4.601429 6.279492 6.602584 7.971446 35 H 6.073447 7.180070 9.322519 9.061736 10.112842 36 H 1.084539 2.089968 4.462862 3.865561 4.914879 37 H 4.850198 3.494972 1.081914 2.232017 2.933356 38 H 6.193905 4.837163 2.719016 2.742347 2.166634 39 H 8.149257 6.873186 5.061770 4.654140 3.407549 40 H 6.954417 6.189194 5.906337 4.627424 3.408416 41 H 4.476846 3.770632 4.055133 2.667845 2.149757 42 H 2.698204 3.872488 6.055908 5.870589 7.061276 43 H 2.822032 3.520401 5.216604 5.415771 6.737143 26 27 28 29 30 26 C 0.000000 27 C 1.386140 0.000000 28 C 2.410722 1.402382 0.000000 29 C 2.794056 2.431756 1.402497 0.000000 30 C 2.420119 2.793667 2.410204 1.385520 0.000000 31 C 3.716355 2.450221 1.429444 2.452125 3.716987 32 H 12.415076 13.658690 13.866144 12.859917 11.535540 33 H 9.555628 10.912069 11.475436 10.786863 9.413773 34 H 9.012987 10.289628 10.635771 9.777689 8.427183 35 H 11.405947 12.439259 12.318416 11.137661 9.978039 36 H 6.233953 7.305134 7.297741 6.213780 4.917835 37 H 2.889094 4.217940 5.257140 5.291038 4.301708 38 H 1.085245 2.132250 3.388195 3.879145 3.410166 39 H 2.150098 1.085032 2.158929 3.413377 3.878663 40 H 3.879252 3.413385 2.158938 1.085225 2.150024 41 H 3.398725 3.878193 3.398030 2.148275 1.084616 42 H 8.220817 9.377515 9.526338 8.550694 7.269144 43 H 7.694775 8.959193 9.366703 8.603799 7.280734 31 32 33 34 35 31 C 0.000000 32 H 15.221162 0.000000 33 H 12.896582 4.167009 0.000000 34 H 12.021680 4.950788 3.560686 0.000000 35 H 13.531663 5.451147 7.000605 4.277811 0.000000 36 H 8.613791 6.663665 5.422646 4.499811 5.892147 37 H 6.588004 10.678866 7.292305 7.036218 10.258451 38 H 4.580389 12.420595 9.273977 8.953734 11.706632 39 H 2.670900 14.548865 11.629626 11.124835 13.434330 40 H 2.673604 13.197895 11.421994 10.274036 11.229788 41 H 4.597333 10.781700 8.984687 7.840579 9.066562 42 H 10.850333 4.598646 3.834058 4.519670 6.135815 43 H 10.744848 5.165626 2.776426 4.419532 7.182065 36 37 38 39 40 36 H 0.000000 37 H 5.542334 0.000000 38 H 6.581639 2.234731 0.000000 39 H 8.303834 4.668907 2.458110 0.000000 40 H 6.544936 6.314391 4.964300 4.307042 0.000000 41 H 4.118660 4.780872 4.302877 4.963207 2.484118 42 H 2.706247 7.028787 8.353917 10.287847 8.923076 43 H 3.401129 6.040349 7.602117 9.754200 9.172008 41 42 43 41 H 0.000000 42 H 6.577172 0.000000 43 H 6.814305 1.783616 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3389873 0.0578449 0.0550311 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7437045305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.6987151467 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.038585 0.015428 -0.008774 Rot= 0.999999 -0.000205 -0.000179 0.001200 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2043 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1928 1791. Error on total polarization charges = 0.00853 SCF Done: E(RAPFD) = -1753.58498418 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000082938 0.001162049 0.001435159 2 9 -0.001027244 -0.000767619 -0.000895948 3 9 0.000929033 0.000818474 0.002259906 4 8 -0.000126341 0.001362747 0.000891156 5 1 0.000580603 -0.000111623 0.000244584 6 7 0.000321062 -0.000861569 -0.000978324 7 7 0.000234040 0.001173522 0.001080621 8 7 -0.000474133 0.000765932 -0.002322242 9 7 -0.000469614 -0.000578448 0.001804940 10 7 -0.000017010 -0.000074441 0.000059338 11 6 -0.000296246 -0.001392608 0.001874535 12 6 0.000090776 0.000466883 0.000063998 13 6 0.000710544 -0.000109983 0.001115537 14 6 -0.000759256 -0.001857355 -0.002046622 15 6 0.001775764 0.000237283 0.002039567 16 6 -0.000313476 0.000035068 -0.000588370 17 6 0.000841431 0.002102077 0.000591612 18 6 -0.000516188 -0.003996640 -0.000092692 19 6 0.001102946 0.005488314 0.000526150 20 6 -0.003032124 -0.004480092 -0.002129614 21 6 0.000073584 0.000597587 0.000133964 22 6 0.000203967 -0.001048517 -0.001963684 23 6 -0.000112229 -0.001552617 -0.002167290 24 6 0.000418802 0.002608834 0.000202827 25 6 -0.000144604 -0.000008704 0.000245509 26 6 0.000149139 -0.000154755 -0.000477318 27 6 -0.000168493 0.000391915 0.000475627 28 6 0.000140847 -0.000525221 -0.000321431 29 6 -0.000153196 0.000260988 0.000401547 30 6 0.000221952 -0.000533891 -0.000437231 31 6 -0.000018608 0.000270757 0.000091875 32 1 -0.000077575 -0.000048938 0.000180751 33 1 -0.000088030 0.000058021 -0.000190666 34 1 -0.000341978 0.000246709 -0.000372334 35 1 -0.000045136 -0.000034731 -0.000132371 36 1 0.000254705 0.000527820 -0.000411342 37 1 0.000001183 -0.000046226 0.000100763 38 1 -0.000051904 0.000053086 0.000040793 39 1 0.000004297 0.000038115 -0.000031445 40 1 0.000018358 -0.000079434 -0.000005604 41 1 -0.000028028 0.000051897 -0.000003130 42 1 -0.000037453 -0.000397486 -0.000225743 43 1 0.000142896 -0.000057180 -0.000067359 ------------------------------------------------------------------- Cartesian Forces: Max 0.005488314 RMS 0.001125686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003235087 RMS 0.000632854 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= -4.74D-04 DEPred=-4.99D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D-01 4.6357D-01 Trust test= 9.50D-01 RLast= 1.55D-01 DXMaxT set to 4.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00376 0.01131 0.01166 0.01191 Eigenvalues --- 0.01340 0.01488 0.01548 0.01600 0.01690 Eigenvalues --- 0.01693 0.01730 0.01790 0.01831 0.01925 Eigenvalues --- 0.02011 0.02054 0.02065 0.02080 0.02125 Eigenvalues --- 0.02132 0.02137 0.02165 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02214 0.02225 0.02250 Eigenvalues --- 0.02255 0.02310 0.02419 0.02456 0.02485 Eigenvalues --- 0.02521 0.02563 0.04476 0.05525 0.05546 Eigenvalues --- 0.06598 0.07528 0.09206 0.12629 0.12998 Eigenvalues --- 0.15974 0.15980 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16117 Eigenvalues --- 0.16516 0.17362 0.18869 0.22002 0.22009 Eigenvalues --- 0.22046 0.22973 0.23440 0.23487 0.23646 Eigenvalues --- 0.23773 0.24064 0.24257 0.24707 0.24923 Eigenvalues --- 0.24967 0.24970 0.24987 0.24998 0.24999 Eigenvalues --- 0.25000 0.26131 0.27108 0.27917 0.29899 Eigenvalues --- 0.34169 0.34397 0.34890 0.34974 0.35249 Eigenvalues --- 0.35298 0.35311 0.35373 0.35456 0.35521 Eigenvalues --- 0.35577 0.35739 0.35771 0.35833 0.35945 Eigenvalues --- 0.40071 0.40994 0.41549 0.42300 0.42325 Eigenvalues --- 0.42775 0.43649 0.44294 0.45318 0.45354 Eigenvalues --- 0.46297 0.46514 0.46610 0.47022 0.47563 Eigenvalues --- 0.48148 0.48668 0.51553 0.51877 0.52220 Eigenvalues --- 0.53462 0.53880 0.54012 0.55669 0.56631 Eigenvalues --- 0.59536 0.62918 1.26174 RFO step: Lambda=-1.62668595D-03 EMin= 2.29540202D-03 Quartic linear search produced a step of -0.02178. Iteration 1 RMS(Cart)= 0.10039160 RMS(Int)= 0.00514601 Iteration 2 RMS(Cart)= 0.00888800 RMS(Int)= 0.00007742 Iteration 3 RMS(Cart)= 0.00006659 RMS(Int)= 0.00007024 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36586 -0.00093 0.00011 -0.01232 -0.01221 3.35364 R2 3.20225 -0.00135 0.00026 -0.02473 -0.02448 3.17778 R3 2.54137 0.00155 -0.00014 0.01408 0.01394 2.55531 R4 2.57547 0.00232 -0.00016 0.01718 0.01702 2.59248 R5 1.82798 -0.00056 0.00011 -0.01009 -0.00998 1.81801 R6 2.67270 -0.00139 0.00005 -0.00732 -0.00727 2.66544 R7 2.56991 -0.00012 -0.00002 0.00126 0.00123 2.57114 R8 2.49329 -0.00057 -0.00013 0.00950 0.00936 2.50266 R9 2.55663 -0.00133 -0.00003 0.00027 0.00025 2.55688 R10 2.49372 0.00018 -0.00001 0.00122 0.00120 2.49492 R11 2.54610 0.00013 0.00010 -0.00816 -0.00804 2.53806 R12 2.71727 0.00019 -0.00008 0.00667 0.00659 2.72387 R13 2.52845 0.00138 -0.00004 0.00596 0.00592 2.53437 R14 2.53881 -0.00098 0.00008 -0.00789 -0.00780 2.53100 R15 2.19748 0.00003 -0.00001 0.00123 0.00121 2.19869 R16 2.04379 -0.00019 -0.00000 -0.00043 -0.00043 2.04336 R17 2.04050 -0.00013 0.00002 -0.00233 -0.00231 2.03820 R18 2.92459 0.00036 -0.00004 0.00420 0.00417 2.92876 R19 2.05612 -0.00043 0.00003 -0.00358 -0.00355 2.05257 R20 2.06484 0.00007 0.00006 -0.00469 -0.00463 2.06021 R21 2.96515 -0.00065 -0.00005 0.00129 0.00124 2.96639 R22 2.78246 -0.00036 -0.00000 -0.00086 -0.00086 2.78159 R23 2.63913 0.00066 0.00003 -0.00138 -0.00139 2.63774 R24 2.63946 -0.00111 -0.00004 0.00066 0.00069 2.64015 R25 2.62505 -0.00010 0.00001 -0.00153 -0.00163 2.62342 R26 2.04764 -0.00023 0.00001 -0.00169 -0.00168 2.04596 R27 2.65002 -0.00126 -0.00002 -0.00128 -0.00137 2.64865 R28 2.59782 0.00227 -0.00018 0.01962 0.01947 2.61729 R29 2.05885 0.00010 -0.00001 0.00082 0.00082 2.05967 R30 2.57847 0.00129 -0.00008 0.00875 0.00878 2.58725 R31 2.61875 -0.00059 0.00007 -0.00686 -0.00679 2.61196 R32 2.04948 0.00048 -0.00000 0.00138 0.00138 2.05086 R33 2.64028 0.00149 -0.00014 0.01443 0.01429 2.65457 R34 2.04452 0.00009 0.00001 -0.00078 -0.00077 2.04375 R35 2.77740 -0.00005 0.00000 -0.00020 -0.00020 2.77720 R36 2.64974 -0.00006 -0.00002 0.00172 0.00170 2.65144 R37 2.65149 -0.00035 -0.00004 0.00210 0.00206 2.65355 R38 2.61943 0.00041 0.00002 -0.00047 -0.00045 2.61897 R39 2.05082 -0.00007 0.00004 -0.00362 -0.00358 2.04724 R40 2.65012 -0.00032 -0.00003 0.00149 0.00146 2.65158 R41 2.05041 -0.00005 0.00003 -0.00244 -0.00241 2.04800 R42 2.65033 -0.00007 -0.00002 0.00169 0.00167 2.65200 R43 2.70126 0.00021 0.00003 -0.00184 -0.00181 2.69945 R44 2.61825 0.00034 0.00003 -0.00187 -0.00184 2.61642 R45 2.05078 -0.00008 0.00002 -0.00224 -0.00221 2.04856 R46 2.04963 0.00003 0.00002 -0.00191 -0.00189 2.04774 A1 1.54855 0.00041 0.00001 0.00036 0.00036 1.54891 A2 1.89730 0.00035 -0.00029 0.02532 0.02503 1.92234 A3 1.79035 -0.00135 -0.00012 0.00384 0.00372 1.79406 A4 1.78835 -0.00144 -0.00015 0.00535 0.00524 1.79359 A5 1.91367 0.00087 0.00002 0.00150 0.00147 1.91514 A6 2.10780 -0.00034 -0.00016 0.01201 0.01176 2.11956 A7 2.25060 -0.00050 0.00010 -0.00987 -0.00990 2.24070 A8 1.95505 0.00008 0.00010 -0.00720 -0.00707 1.94798 A9 2.00730 0.00162 0.00019 -0.00768 -0.00750 1.99980 A10 2.15234 -0.00077 -0.00010 0.00454 0.00444 2.15678 A11 2.12351 -0.00086 -0.00009 0.00312 0.00304 2.12654 A12 1.92495 0.00030 0.00005 -0.00295 -0.00288 1.92207 A13 2.21995 -0.00029 -0.00009 0.00615 0.00604 2.22599 A14 2.13828 -0.00002 0.00004 -0.00320 -0.00318 2.13510 A15 1.93336 -0.00007 0.00007 -0.00596 -0.00591 1.92744 A16 1.88288 -0.00014 -0.00011 0.00702 0.00691 1.88978 A17 1.91678 -0.00002 0.00007 -0.00543 -0.00540 1.91138 A18 1.92987 0.00016 -0.00011 0.00989 0.00978 1.93965 A19 1.88564 0.00008 0.00004 -0.00208 -0.00208 1.88356 A20 1.91551 -0.00001 0.00005 -0.00358 -0.00351 1.91199 A21 1.82639 -0.00072 0.00003 -0.00262 -0.00266 1.82373 A22 1.94722 0.00087 -0.00008 0.01689 0.01679 1.96400 A23 1.96165 0.00053 -0.00014 0.01313 0.01298 1.97463 A24 1.90283 0.00107 -0.00007 0.01160 0.01128 1.91411 A25 1.95892 -0.00013 0.00023 -0.02368 -0.02343 1.93549 A26 1.86759 -0.00152 0.00002 -0.01449 -0.01450 1.85308 A27 2.08053 0.00220 0.00008 0.00317 0.00305 2.08358 A28 2.11922 -0.00154 -0.00018 0.00865 0.00826 2.12748 A29 2.07776 -0.00062 0.00008 -0.00841 -0.00843 2.06933 A30 2.08065 -0.00023 0.00009 -0.00897 -0.00907 2.07158 A31 2.12763 0.00064 0.00001 0.00288 0.00283 2.13046 A32 2.07248 -0.00042 -0.00013 0.00784 0.00767 2.08015 A33 2.06994 -0.00020 0.00008 -0.00748 -0.00740 2.06254 A34 2.09321 -0.00024 -0.00003 0.00127 0.00125 2.09445 A35 2.11895 0.00044 -0.00007 0.00709 0.00685 2.12579 A36 2.05120 0.00130 -0.00023 0.02452 0.02428 2.07548 A37 2.07654 -0.00074 0.00011 -0.01326 -0.01322 2.06332 A38 2.15391 -0.00056 0.00009 -0.01027 -0.01025 2.14366 A39 2.13375 -0.00324 0.00052 -0.05479 -0.05395 2.07980 A40 2.07045 -0.00181 0.00013 -0.01732 -0.01751 2.05294 A41 2.11239 -0.00051 0.00026 -0.02269 -0.02276 2.08963 A42 2.09865 0.00236 -0.00040 0.04204 0.04168 2.14034 A43 2.22601 -0.00033 -0.00001 -0.00057 -0.00061 2.22540 A44 2.04968 -0.00037 -0.00001 -0.00224 -0.00227 2.04741 A45 2.00750 0.00070 0.00002 0.00281 0.00280 2.01030 A46 1.96906 -0.00022 -0.00008 0.00605 0.00595 1.97500 A47 2.19376 -0.00029 -0.00002 0.00009 0.00004 2.19381 A48 2.11883 0.00050 0.00011 -0.00685 -0.00677 2.11206 A49 1.94862 0.00013 -0.00005 0.00432 0.00426 1.95288 A50 2.10110 -0.00001 0.00008 -0.00595 -0.00588 2.09522 A51 2.23316 -0.00011 -0.00003 0.00181 0.00177 2.23494 A52 2.00339 -0.00041 0.00002 -0.00349 -0.00346 1.99992 A53 2.09196 0.00046 -0.00006 0.00706 0.00699 2.09896 A54 2.18777 -0.00005 0.00004 -0.00355 -0.00352 2.18425 A55 2.12112 0.00013 0.00009 -0.00651 -0.00642 2.11470 A56 2.08090 -0.00019 -0.00002 0.00057 0.00056 2.08146 A57 2.08116 0.00006 -0.00007 0.00593 0.00586 2.08702 A58 2.10510 -0.00005 0.00005 -0.00388 -0.00384 2.10127 A59 2.10533 0.00007 -0.00007 0.00618 0.00611 2.11143 A60 2.07267 -0.00002 0.00003 -0.00226 -0.00223 2.07044 A61 2.08835 -0.00004 0.00005 -0.00410 -0.00405 2.08430 A62 2.10218 0.00003 0.00005 -0.00381 -0.00376 2.09842 A63 2.09264 0.00001 -0.00010 0.00791 0.00782 2.10046 A64 2.09819 0.00007 -0.00011 0.00954 0.00943 2.10763 A65 2.09122 0.00004 0.00004 -0.00331 -0.00327 2.08795 A66 2.09377 -0.00011 0.00007 -0.00623 -0.00616 2.08761 A67 2.08824 -0.00004 0.00008 -0.00701 -0.00693 2.08131 A68 2.09223 0.00002 -0.00010 0.00830 0.00819 2.10042 A69 2.10272 0.00003 0.00002 -0.00129 -0.00127 2.10145 A70 2.10530 0.00000 0.00001 -0.00047 -0.00046 2.10484 A71 2.07723 0.00005 -0.00009 0.00731 0.00722 2.08444 A72 2.10066 -0.00005 0.00008 -0.00684 -0.00676 2.09390 A73 3.14328 -0.00019 -0.00007 -0.00543 -0.00550 3.13778 A74 3.14170 -0.00004 -0.00002 -0.00087 -0.00088 3.14082 D1 -0.01299 0.00024 0.00018 0.00131 0.00151 -0.01149 D2 3.06941 0.00024 0.00037 -0.01249 -0.01216 3.05725 D3 0.00664 -0.00027 -0.00024 0.00066 0.00042 0.00706 D4 3.12382 -0.00005 -0.00016 0.00825 0.00806 3.13187 D5 -2.89541 -0.00068 -0.00003 -0.01306 -0.01308 -2.90849 D6 -0.84035 0.00061 -0.00013 0.00768 0.00743 -0.83291 D7 1.25750 -0.00035 -0.00025 0.01013 0.00999 1.26749 D8 0.00264 0.00009 0.00005 0.00029 0.00037 0.00302 D9 3.13505 0.00006 0.00006 -0.00231 -0.00225 3.13280 D10 -0.01197 -0.00008 -0.00005 0.00145 0.00138 -0.01059 D11 3.13184 -0.00002 -0.00010 0.00695 0.00681 3.13865 D12 -0.01458 0.00002 -0.00001 0.00259 0.00262 -0.01196 D13 -3.01026 -0.00007 0.00018 -0.02011 -0.02013 -3.03039 D14 0.00741 -0.00007 -0.00002 -0.00185 -0.00191 0.00550 D15 -3.12516 -0.00004 -0.00003 0.00069 0.00065 -3.12451 D16 0.01755 0.00006 0.00004 -0.00274 -0.00270 0.01486 D17 -3.12613 0.00001 0.00009 -0.00792 -0.00778 -3.13392 D18 2.99781 0.00019 -0.00020 0.02486 0.02453 3.02234 D19 -0.14588 0.00015 -0.00016 0.01969 0.01944 -0.12644 D20 1.73106 0.00017 -0.00048 0.04365 0.04317 1.77424 D21 -0.38343 0.00011 -0.00031 0.03063 0.03032 -0.35310 D22 -2.47061 0.00022 -0.00034 0.03388 0.03357 -2.43704 D23 -1.23354 -0.00006 -0.00022 0.01449 0.01424 -1.21929 D24 2.93516 -0.00013 -0.00006 0.00147 0.00139 2.93655 D25 0.84797 -0.00002 -0.00009 0.00473 0.00464 0.85262 D26 0.01583 -0.00013 -0.00008 -0.00305 -0.00314 0.01269 D27 -3.06945 -0.00010 -0.00025 0.00984 0.00958 -3.05987 D28 -0.01089 -0.00008 -0.00011 0.00370 0.00358 -0.00732 D29 -3.14057 0.00004 0.00001 0.00250 0.00249 -3.13807 D30 1.19966 0.00042 0.00023 0.00238 0.00257 1.20223 D31 -0.88551 -0.00074 0.00034 -0.02165 -0.02134 -0.90685 D32 -2.95147 0.00053 0.00021 0.00329 0.00358 -2.94789 D33 -2.99703 0.00030 0.00006 0.01372 0.01373 -2.98330 D34 1.20098 -0.00086 0.00017 -0.01032 -0.01018 1.19080 D35 -0.86498 0.00042 0.00004 0.01463 0.01474 -0.85024 D36 -0.90050 0.00043 0.00008 0.01392 0.01395 -0.88655 D37 -2.98567 -0.00073 0.00019 -0.01012 -0.00996 -2.99563 D38 1.23155 0.00054 0.00006 0.01483 0.01496 1.24651 D39 -0.05083 -0.00065 -0.00120 -0.13945 -0.14067 -0.19151 D40 -3.07706 -0.00098 -0.00106 -0.17339 -0.17462 3.03150 D41 1.95766 -0.00039 -0.00125 -0.12615 -0.12723 1.83043 D42 -1.06857 -0.00072 -0.00111 -0.16009 -0.16117 -1.22975 D43 -2.20312 -0.00084 -0.00100 -0.15658 -0.15749 -2.36061 D44 1.05384 -0.00117 -0.00085 -0.19052 -0.19144 0.86240 D45 0.13978 -0.00049 -0.00008 -0.00836 -0.00848 0.13130 D46 -3.00193 -0.00042 0.00016 -0.02249 -0.02235 -3.02428 D47 -1.91340 0.00016 -0.00018 0.00219 0.00218 -1.91122 D48 1.22808 0.00023 0.00007 -0.01194 -0.01169 1.21638 D49 2.28312 -0.00010 -0.00025 0.01108 0.01068 2.29380 D50 -0.85860 -0.00003 -0.00000 -0.00305 -0.00319 -0.86178 D51 -3.05901 0.00001 0.00022 -0.02387 -0.02366 -3.08266 D52 0.00684 -0.00005 -0.00017 0.00381 0.00363 0.01048 D53 -0.03001 0.00027 0.00006 0.01038 0.01024 -0.01977 D54 3.03584 0.00021 -0.00033 0.03806 0.03753 3.07337 D55 0.02983 -0.00051 -0.00007 -0.01533 -0.01551 0.01431 D56 3.10961 0.00030 -0.00013 0.02101 0.02076 3.13037 D57 -2.99658 -0.00102 0.00008 -0.04996 -0.04992 -3.04650 D58 0.08320 -0.00021 0.00001 -0.01363 -0.01365 0.06956 D59 3.13110 0.00007 0.00024 -0.01677 -0.01652 3.11458 D60 -0.06082 -0.00002 -0.00010 0.00356 0.00337 -0.05745 D61 0.06284 0.00008 0.00061 -0.04338 -0.04283 0.02001 D62 -3.12908 -0.00001 0.00027 -0.02305 -0.02293 3.13117 D63 -3.09546 -0.00022 -0.00030 0.01045 0.01011 -3.08535 D64 0.10356 -0.00011 0.00003 -0.00770 -0.00768 0.09587 D65 0.09713 -0.00013 0.00004 -0.00990 -0.00990 0.08723 D66 -2.98704 -0.00002 0.00038 -0.02806 -0.02769 -3.01474 D67 -0.04326 0.00014 0.00004 0.00557 0.00560 -0.03765 D68 3.03816 0.00002 -0.00031 0.02456 0.02423 3.06239 D69 3.03207 0.00079 -0.00015 0.04365 0.04336 3.07543 D70 -0.04621 0.00000 -0.00007 0.00616 0.00610 -0.04011 D71 0.07592 0.00006 -0.00002 0.00455 0.00450 0.08043 D72 -3.12960 0.00004 0.00017 -0.00992 -0.00974 -3.13934 D73 -3.06556 -0.00000 -0.00026 0.01839 0.01812 -3.04743 D74 0.01211 -0.00003 -0.00007 0.00392 0.00388 0.01599 D75 0.00077 0.00027 0.00025 -0.00257 -0.00233 -0.00155 D76 3.12969 0.00014 0.00012 -0.00122 -0.00110 3.12859 D77 -3.11411 0.00002 0.00017 -0.01074 -0.01059 -3.12471 D78 0.01480 -0.00011 0.00004 -0.00939 -0.00937 0.00544 D79 -2.97235 -0.00007 -0.00007 0.00094 0.00087 -2.97148 D80 0.16777 -0.00007 -0.00008 0.00154 0.00147 0.16924 D81 0.18251 0.00007 0.00006 -0.00041 -0.00035 0.18217 D82 -2.96055 0.00007 0.00006 0.00020 0.00025 -2.96030 D83 -3.13666 -0.00001 0.00003 -0.00259 -0.00255 -3.13921 D84 0.01895 -0.00001 0.00007 -0.00612 -0.00605 0.01290 D85 0.00641 -0.00001 0.00004 -0.00319 -0.00315 0.00326 D86 -3.12117 -0.00002 0.00008 -0.00672 -0.00665 -3.12782 D87 3.13718 0.00000 -0.00003 0.00263 0.00259 3.13977 D88 -0.00248 0.00001 -0.00006 0.00515 0.00509 0.00261 D89 -0.00585 0.00000 -0.00004 0.00321 0.00317 -0.00268 D90 3.13767 0.00001 -0.00007 0.00573 0.00567 -3.13985 D91 -0.00233 0.00001 -0.00001 0.00083 0.00083 -0.00151 D92 -3.13923 0.00001 0.00001 -0.00057 -0.00055 -3.13978 D93 3.12550 0.00001 -0.00005 0.00436 0.00431 3.12981 D94 -0.01139 0.00001 -0.00003 0.00296 0.00293 -0.00846 D95 -0.00237 0.00000 -0.00002 0.00155 0.00153 -0.00084 D96 3.14105 0.00001 0.00000 -0.00012 -0.00012 3.14093 D97 3.13455 0.00000 -0.00004 0.00291 0.00288 3.13743 D98 -0.00522 0.00001 -0.00001 0.00124 0.00123 -0.00399 D99 0.00292 -0.00001 0.00002 -0.00153 -0.00151 0.00141 D100 -3.14076 -0.00000 0.00004 -0.00284 -0.00280 3.13962 D101 -3.14050 -0.00001 -0.00001 0.00015 0.00014 -3.14036 D102 -0.00100 -0.00001 0.00001 -0.00117 -0.00116 -0.00215 D103 0.00123 0.00001 0.00002 -0.00088 -0.00086 0.00037 D104 3.14087 -0.00000 0.00004 -0.00342 -0.00336 3.13751 D105 -3.13826 0.00000 -0.00001 0.00043 0.00042 -3.13784 D106 0.00138 -0.00001 0.00002 -0.00211 -0.00208 -0.00070 Item Value Threshold Converged? Maximum Force 0.003235 0.000002 NO RMS Force 0.000633 0.000001 NO Maximum Displacement 0.668634 0.000006 NO RMS Displacement 0.104133 0.000004 NO Predicted change in Energy=-9.652524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.163255 5.321749 7.764615 2 9 0 0.104813 7.483957 1.110378 3 9 0 2.719592 10.128274 5.094550 4 8 0 2.668055 5.876762 5.053221 5 1 0 1.726774 5.682999 5.008697 6 7 0 4.842255 6.158645 1.565608 7 7 0 4.856152 8.167497 2.591780 8 7 0 4.676006 7.175671 3.494304 9 7 0 1.855918 7.716388 8.760339 10 7 0 -0.028182 9.176945 15.973398 11 6 0 4.954718 7.509749 1.451284 12 6 0 4.659306 5.988630 2.866194 13 6 0 4.384104 7.460923 4.876722 14 6 0 2.872936 7.268076 5.161613 15 6 0 2.030219 8.083228 4.117840 16 6 0 1.383295 7.407039 3.082178 17 6 0 0.700872 8.147616 2.126620 18 6 0 0.589335 9.542043 2.213987 19 6 0 1.264213 10.205829 3.225020 20 6 0 1.983700 9.479449 4.135617 21 6 0 2.515657 7.803940 6.485190 22 6 0 2.161042 7.090047 7.614374 23 6 0 1.766826 5.496247 9.389483 24 6 0 1.639512 6.846481 9.755470 25 6 0 1.286129 7.329554 11.097700 26 6 0 1.253258 6.458818 12.197415 27 6 0 0.915099 6.930977 13.455761 28 6 0 0.606970 8.289719 13.622277 29 6 0 0.638812 9.171815 12.531239 30 6 0 0.977532 8.687342 11.279230 31 6 0 0.257031 8.781012 14.917171 32 1 0 5.122692 8.018466 0.512032 33 1 0 4.520366 5.058492 3.394252 34 1 0 1.434914 6.330619 2.978042 35 1 0 -0.058333 10.052904 1.501600 36 1 0 2.539981 8.881842 6.609061 37 1 0 1.626659 4.621393 10.009676 38 1 0 1.499570 5.409784 12.085568 39 1 0 0.892171 6.256410 14.303674 40 1 0 0.397758 10.219952 12.667156 41 1 0 1.002073 9.357375 10.427949 42 1 0 4.695403 8.479994 5.087341 43 1 0 4.936538 6.771347 5.515375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.293229 0.000000 3 F 5.526431 5.450056 0.000000 4 O 2.813276 4.969838 4.252025 0.000000 5 H 2.813557 4.590325 4.555604 0.962048 0.000000 6 N 6.804787 4.940349 5.719886 4.119472 4.667689 7 N 6.489083 5.023643 3.830587 4.011724 4.669820 8 N 5.290228 5.164683 3.886671 2.854690 3.635853 9 N 2.611554 7.851260 4.472263 4.217405 4.269211 10 N 9.330008 14.959721 11.260756 11.722251 11.640971 11 C 7.241392 4.861940 5.012569 4.568307 5.139243 12 C 5.538008 5.105124 5.085736 2.959845 3.644649 13 C 4.224708 5.700719 3.151636 2.342123 3.199973 14 C 3.326779 4.911375 2.865091 1.410489 1.962024 15 C 4.576290 3.620931 2.368842 2.479973 2.578139 16 C 5.184784 2.351260 3.638744 2.806665 2.608019 17 C 6.473876 1.352212 4.099616 4.194232 3.928508 18 C 7.148257 2.385044 3.630332 5.081005 4.898611 19 C 6.728331 3.636552 2.370504 4.904479 4.883795 20 C 5.521624 4.082190 1.371884 3.780171 3.904011 21 C 2.814673 5.899420 2.716247 2.405779 2.701991 22 C 1.774670 6.832656 3.986516 2.878997 2.992979 23 C 1.681606 8.675070 6.388261 4.445241 4.384948 24 C 2.561760 8.803368 5.801803 4.910132 4.888063 25 C 3.988744 10.058128 6.776832 6.368362 6.323074 26 C 4.665912 11.193401 8.128083 7.306158 7.245950 27 C 6.044555 12.384298 9.131744 8.647942 8.577247 28 C 6.748560 12.547869 8.975833 9.137786 9.068777 29 C 6.314082 11.557252 7.781311 8.419973 8.363262 30 C 5.008560 10.276931 6.584931 7.037074 6.993356 31 C 8.170633 13.868419 10.215831 10.561497 10.485023 32 H 8.284354 5.081616 5.587992 5.588787 6.099726 33 H 4.972460 5.531371 5.642383 2.617786 3.286427 34 H 4.945663 2.566617 4.533452 2.456215 2.151314 35 H 8.157490 2.603683 4.542229 6.122693 5.880681 36 H 3.761847 6.174110 1.969669 3.386377 3.668115 37 H 2.412205 9.471419 7.461816 5.217940 5.113397 38 H 4.372512 11.256213 8.522144 7.144042 7.085787 39 H 6.726703 13.273652 10.155725 9.427023 9.349971 40 H 7.151522 11.879840 7.921090 9.054808 9.000123 41 H 4.972722 9.546302 5.655908 6.616484 6.587452 42 H 4.853255 6.154822 2.573073 3.299715 4.079475 43 H 3.853767 6.577034 4.044861 2.481912 3.426924 6 7 8 9 10 6 N 0.000000 7 N 2.255817 0.000000 8 N 2.186744 1.353041 0.000000 9 N 7.944112 6.874301 5.998033 0.000000 10 N 15.505344 14.280876 13.485632 7.596794 0.000000 11 C 1.360588 1.320257 2.088831 7.941507 15.443465 12 C 1.324348 2.204884 1.343081 6.751672 14.280641 13 C 3.587381 2.437835 1.441408 4.641063 12.064378 14 C 4.247388 3.368404 2.457544 3.766449 11.355834 15 C 4.257401 3.212765 2.865772 4.660230 12.082528 16 C 3.977798 3.588805 3.326459 5.706188 13.088484 17 C 4.628369 4.181282 4.314734 6.747319 13.904111 18 C 5.473126 4.498647 4.892833 6.913174 13.778099 19 C 5.651171 4.178255 4.571073 6.098130 12.854961 20 C 5.079766 3.515057 3.600998 4.951036 12.011338 21 C 5.685274 4.557273 3.742624 2.370490 9.918788 22 C 6.681615 5.800945 4.827769 1.341133 8.889383 23 C 8.432677 7.930213 6.785052 2.309282 7.753550 24 C 8.820687 7.963059 6.966410 1.339349 6.846524 25 C 10.240988 9.262715 8.326258 2.436710 5.377053 26 C 11.225254 10.400417 9.379405 3.709202 4.825800 27 C 12.545708 11.622692 10.650584 4.852732 3.503234 28 C 12.955399 11.821267 10.971508 5.052427 2.591980 29 C 12.124075 10.843775 10.097016 4.221292 3.506190 30 C 10.755689 9.528154 8.750368 2.838861 4.825597 31 C 14.358459 13.169798 12.352585 6.449531 1.163497 32 H 2.155831 2.102048 3.131099 8.876803 16.337914 33 H 2.158213 3.228409 2.125248 6.554280 13.995923 34 H 3.692495 3.902330 3.388999 5.960919 13.383629 35 H 6.259802 5.375445 5.887555 7.862122 14.498316 36 H 6.176786 4.691853 4.144314 2.540516 9.714595 37 H 9.165450 8.833440 7.633671 3.345504 7.684890 38 H 11.063630 10.440481 9.328341 4.062580 5.625011 39 H 13.336830 12.511349 11.489340 5.812823 3.487772 40 H 12.629020 11.207277 10.569403 4.863876 3.492925 41 H 10.174476 8.813358 8.144511 2.490545 5.643225 42 H 4.220525 2.520182 2.058981 4.704963 11.887146 43 H 3.998118 3.240849 2.077518 4.573085 11.823942 11 12 13 14 15 11 C 0.000000 12 C 2.098342 0.000000 13 C 3.472983 2.507111 0.000000 14 C 4.261310 3.177585 1.549833 0.000000 15 C 3.999012 3.586929 2.550282 1.569747 0.000000 16 C 3.927522 3.576420 3.496877 2.561716 1.395829 17 C 4.354098 4.569178 4.647667 3.834401 2.395050 18 C 4.875296 5.442130 5.081485 4.367408 2.798025 19 C 4.902532 5.425881 4.471728 3.868950 2.426794 20 C 4.462321 4.577785 3.222673 2.594913 1.397108 21 C 5.601408 4.581235 2.489161 1.471956 2.432694 22 C 6.779709 5.477194 3.546025 2.560180 3.637206 23 C 8.788165 7.152774 5.574505 4.715691 5.878100 24 C 8.966048 7.570812 5.631386 4.775207 5.784900 25 C 10.322032 8.996337 6.950919 6.144824 7.059755 26 C 11.414228 9.944543 8.024896 7.265038 8.277796 27 C 12.679155 11.271470 9.269021 8.528755 9.474595 28 C 12.947754 11.722191 9.562341 8.818230 9.612627 29 C 12.006453 10.941213 8.691720 7.932649 8.596878 30 C 10.667392 9.571713 7.355335 6.559887 7.263512 31 C 14.318327 13.130250 10.935538 10.212877 10.966159 32 H 1.081297 3.142776 4.461714 5.219492 4.750730 33 H 3.157917 1.078566 2.826297 3.274119 3.984149 34 H 4.013771 3.244405 3.685145 2.777537 2.173745 35 H 5.621463 6.374681 6.151834 5.453742 3.884120 36 H 5.858008 5.183750 2.901861 2.193218 2.665300 37 H 9.626248 7.880077 6.481794 5.662319 6.845502 38 H 11.376990 9.762984 8.030889 7.299352 8.421021 39 H 13.537321 12.044873 10.124814 9.408729 10.410746 40 H 12.405921 11.494509 9.175732 8.436424 8.962216 41 H 9.980863 9.050079 6.771321 5.966539 6.519049 42 H 3.772204 3.337917 1.086174 2.189897 2.863662 43 H 4.130666 2.776268 1.090218 2.151823 3.481498 16 17 18 19 20 16 C 0.000000 17 C 1.388253 0.000000 18 C 2.437698 1.401606 0.000000 19 C 2.804962 2.400016 1.385013 0.000000 20 C 2.401063 2.730475 2.375044 1.369116 0.000000 21 C 3.608361 4.733782 4.997489 4.238384 2.934417 22 C 4.609357 5.776330 6.135692 5.456998 4.224031 23 C 6.601539 7.804818 8.321219 7.773891 6.596668 24 C 6.701694 7.795726 8.077307 7.353424 6.215604 25 C 8.016485 9.027293 9.181557 8.381678 7.319785 26 C 9.165347 10.226342 10.469762 9.723379 8.640043 27 C 10.395051 11.396295 11.545617 10.747772 9.721199 28 C 10.605446 11.496918 11.476833 10.592752 9.659584 29 C 9.641237 10.455091 10.324011 9.384350 8.508221 30 C 8.306352 9.172683 9.113717 8.201115 7.257480 31 C 11.967596 12.813913 12.730298 11.821629 10.941257 32 H 4.578491 4.709148 5.076343 5.199300 5.011797 33 H 3.931193 5.073275 6.078508 6.093132 5.150646 34 H 1.082676 2.136636 3.407642 3.886823 3.399452 35 H 3.402517 2.144100 1.089930 2.177772 3.381834 36 H 3.993980 4.900376 4.853613 3.851267 2.604709 37 H 7.470561 8.685269 9.276939 8.794820 7.631039 38 H 9.222993 10.359261 10.740215 10.078034 8.944176 39 H 11.291020 12.324524 12.531864 11.767451 10.722350 40 H 10.037708 10.746597 10.476879 9.481818 8.709232 41 H 7.609829 8.394420 8.226398 7.257463 6.369610 42 H 4.017707 4.983234 5.122880 4.268466 3.042699 43 H 4.353170 5.596306 6.121609 5.525157 4.237546 21 22 23 24 25 21 C 0.000000 22 C 1.382190 0.000000 23 C 3.784324 2.417978 0.000000 24 C 3.518393 2.217118 1.404737 0.000000 25 C 4.797085 3.599499 2.551487 1.469632 0.000000 26 C 6.002709 4.714530 3.012438 2.502513 1.403081 27 C 7.205048 5.974905 4.395283 3.771481 2.420120 28 C 7.403855 6.320542 5.202431 4.254559 2.785079 29 C 6.476754 5.552163 4.965163 3.756790 2.422392 30 C 5.111658 4.169319 3.791730 2.479684 1.404200 31 C 8.783756 7.734046 6.604885 5.683029 4.213566 32 H 6.520834 7.750909 9.820008 9.947223 11.280522 33 H 4.594588 5.244336 6.611839 7.208420 8.658009 34 H 3.954588 4.753900 6.474019 6.800111 8.182228 35 H 6.043132 7.146338 9.290480 9.016108 10.065255 36 H 1.085269 2.089205 4.448681 3.854015 4.912191 37 H 4.831244 3.480990 1.081507 2.239599 2.938348 38 H 6.174840 4.822076 2.710679 2.740993 2.169552 39 H 8.133833 6.859426 5.048974 4.646812 3.403691 40 H 6.967016 6.199684 5.910235 4.626032 3.406875 41 H 4.499938 3.794758 4.070819 2.676405 2.154371 42 H 2.676252 3.839379 5.998978 5.813628 7.005075 43 H 2.804898 3.494388 5.165430 5.371632 6.693238 26 27 28 29 30 26 C 0.000000 27 C 1.385900 0.000000 28 C 2.408342 1.403157 0.000000 29 C 2.801666 2.439761 1.403378 0.000000 30 C 2.425986 2.797500 2.405263 1.384547 0.000000 31 C 3.712428 2.447734 1.428488 2.447684 3.709786 32 H 12.407788 13.653813 13.868808 12.880091 11.556916 33 H 9.493714 10.850720 11.417880 10.745717 9.375133 34 H 9.222054 10.507771 10.854644 9.998488 8.641358 35 H 11.359498 12.393385 12.266306 11.086716 9.926723 36 H 6.225464 7.302289 7.298790 6.226614 4.928444 37 H 2.881279 4.209038 5.248549 5.295325 4.308722 38 H 1.083353 2.129099 3.384115 3.884895 3.415420 39 H 2.146550 1.083754 2.163328 3.421302 3.881234 40 H 3.885700 3.421534 2.163753 1.084053 2.147410 41 H 3.405251 3.881059 3.391125 2.142480 1.083617 42 H 8.153936 9.312390 9.465549 8.505655 7.225306 43 H 7.636354 8.902089 9.315174 8.570592 7.250296 31 32 33 34 35 31 C 0.000000 32 H 15.223803 0.000000 33 H 12.837868 4.175097 0.000000 34 H 12.244781 4.746550 3.363265 0.000000 35 H 13.479419 5.653424 7.034968 4.273766 0.000000 36 H 8.616654 6.677543 5.373540 4.573206 5.848828 37 H 6.577372 10.675561 7.233840 7.238930 10.233664 38 H 4.574610 12.404797 9.208019 9.154188 11.662162 39 H 2.674584 14.533119 11.559165 11.338872 13.386931 40 H 2.674494 13.225679 11.385224 10.491975 11.176116 41 H 4.586982 10.821164 8.962794 8.052932 9.015982 42 H 10.789593 4.618337 3.821500 4.438439 6.158700 43 H 10.692536 5.159787 2.757940 4.346685 7.199149 36 37 38 39 40 36 H 0.000000 37 H 5.527185 0.000000 38 H 6.567327 2.224195 0.000000 39 H 8.295495 4.653082 2.450653 0.000000 40 H 6.563549 6.317932 4.968898 4.316515 0.000000 41 H 4.144297 4.795267 4.310300 4.964807 2.474527 42 H 2.668886 6.966734 8.283401 10.215170 8.885427 43 H 3.375474 5.981333 7.538836 9.687944 9.145566 41 42 43 41 H 0.000000 42 H 6.552296 0.000000 43 H 6.804479 1.777873 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3415040 0.0582447 0.0549697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1471483274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1025577445 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.018365 0.004850 -0.001725 Rot= 0.999999 -0.000393 0.000075 -0.001079 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2322 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3145 493. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58295243 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000905234 -0.000396518 -0.002805512 2 9 -0.000150676 0.001886880 0.002486178 3 9 0.004204101 0.003887595 -0.002676189 4 8 0.004779359 0.000526701 0.000182789 5 1 -0.005369965 0.001078898 -0.001015568 6 7 -0.000252867 -0.002491168 0.001255165 7 7 -0.000649182 0.004179733 0.002881413 8 7 0.000661810 0.003834492 -0.000965762 9 7 -0.000617271 -0.002214835 0.001461659 10 7 0.000367179 -0.000364936 -0.001421800 11 6 -0.001128927 -0.004725476 0.006378030 12 6 0.001756212 0.000432807 -0.006991482 13 6 -0.001667208 -0.000547121 -0.004179787 14 6 -0.001912765 0.004180012 -0.000663584 15 6 0.001048105 0.000789054 0.001292995 16 6 -0.000390878 -0.000184248 0.000634152 17 6 0.000469166 0.001061154 -0.002676489 18 6 0.001259075 -0.001529155 -0.000609869 19 6 -0.001785509 -0.003321826 -0.001469223 20 6 -0.000553682 -0.001909113 -0.000025811 21 6 -0.000294070 -0.003256086 0.005561942 22 6 0.001735237 0.001884064 -0.003093391 23 6 -0.001337134 0.000618802 0.003193279 24 6 0.000119457 -0.000340635 0.000891861 25 6 0.000150989 -0.000644397 -0.000495965 26 6 -0.000559947 0.002544144 -0.000453450 27 6 -0.000144931 0.001930640 -0.001428126 28 6 -0.000248835 0.000349017 0.000917842 29 6 0.000428345 -0.002919268 0.000473583 30 6 0.000402320 -0.001528490 -0.000493909 31 6 -0.000659138 0.000525248 0.002837924 32 1 -0.000208464 -0.000082902 0.000152819 33 1 -0.000294530 -0.000978685 -0.000626904 34 1 0.000732479 -0.000739014 -0.000007647 35 1 -0.000225574 0.000068256 -0.000036717 36 1 -0.000941502 -0.002379598 0.000005142 37 1 -0.000446156 0.000059859 0.000869992 38 1 0.000488807 -0.000948509 -0.000572740 39 1 -0.000233269 0.000246935 0.001111844 40 1 -0.000210124 0.000421230 0.000781050 41 1 0.000405148 -0.000214822 -0.001140373 42 1 -0.000632896 0.002115280 -0.000651376 43 1 0.001002475 -0.000903997 0.001132019 ------------------------------------------------------------------- Cartesian Forces: Max 0.006991482 RMS 0.001964700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010217087 RMS 0.002142465 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= 2.03D-03 DEPred=-9.65D-04 R=-2.10D+00 Trust test=-2.10D+00 RLast= 4.33D-01 DXMaxT set to 2.32D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00878 0.01144 0.01166 0.01212 Eigenvalues --- 0.01429 0.01503 0.01543 0.01588 0.01690 Eigenvalues --- 0.01695 0.01721 0.01792 0.01829 0.01931 Eigenvalues --- 0.02027 0.02062 0.02065 0.02103 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02185 Eigenvalues --- 0.02196 0.02200 0.02204 0.02241 0.02254 Eigenvalues --- 0.02262 0.02316 0.02442 0.02457 0.02517 Eigenvalues --- 0.02553 0.03079 0.04579 0.05525 0.06557 Eigenvalues --- 0.06772 0.07351 0.09174 0.12627 0.13302 Eigenvalues --- 0.15990 0.15994 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16148 Eigenvalues --- 0.16411 0.17305 0.19673 0.22001 0.22024 Eigenvalues --- 0.22095 0.22977 0.23459 0.23546 0.23653 Eigenvalues --- 0.23769 0.24070 0.24578 0.24854 0.24961 Eigenvalues --- 0.24980 0.24989 0.24998 0.24998 0.25000 Eigenvalues --- 0.26089 0.27104 0.27548 0.27919 0.32514 Eigenvalues --- 0.34318 0.34402 0.34892 0.34997 0.35255 Eigenvalues --- 0.35299 0.35315 0.35382 0.35460 0.35527 Eigenvalues --- 0.35734 0.35770 0.35822 0.35945 0.36801 Eigenvalues --- 0.40096 0.41001 0.41520 0.42339 0.42446 Eigenvalues --- 0.42782 0.43698 0.44348 0.45318 0.45435 Eigenvalues --- 0.46212 0.46513 0.46620 0.46920 0.47544 Eigenvalues --- 0.48125 0.48474 0.51514 0.51791 0.52209 Eigenvalues --- 0.53812 0.53872 0.54095 0.55590 0.56732 Eigenvalues --- 0.59646 0.63087 1.26204 RFO step: Lambda=-3.27354652D-04 EMin= 2.30244643D-03 Quartic linear search produced a step of -0.76474. Iteration 1 RMS(Cart)= 0.08796760 RMS(Int)= 0.00358808 Iteration 2 RMS(Cart)= 0.00567346 RMS(Int)= 0.00003400 Iteration 3 RMS(Cart)= 0.00002291 RMS(Int)= 0.00003156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35364 0.00107 0.00934 -0.00410 0.00525 3.35889 R2 3.17778 0.00406 0.01872 -0.00515 0.01356 3.19134 R3 2.55531 -0.00273 -0.01066 0.00372 -0.00694 2.54837 R4 2.59248 0.00222 -0.01302 0.00770 -0.00531 2.58717 R5 1.81801 0.00508 0.00763 -0.00053 0.00710 1.82510 R6 2.66544 -0.00143 0.00556 -0.00471 0.00085 2.66628 R7 2.57114 -0.00084 -0.00094 -0.00037 -0.00129 2.56985 R8 2.50266 -0.00590 -0.00716 -0.00108 -0.00824 2.49441 R9 2.55688 -0.00377 -0.00019 -0.00342 -0.00363 2.55325 R10 2.49492 0.00015 -0.00092 0.00048 -0.00043 2.49450 R11 2.53806 0.00405 0.00615 0.00040 0.00653 2.54459 R12 2.72387 -0.00206 -0.00504 0.00046 -0.00458 2.71928 R13 2.53437 0.00150 -0.00453 0.00367 -0.00085 2.53352 R14 2.53100 0.00065 0.00597 -0.00259 0.00338 2.53438 R15 2.19869 -0.00150 -0.00093 -0.00002 -0.00095 2.19774 R16 2.04336 -0.00020 0.00033 -0.00063 -0.00030 2.04306 R17 2.03820 0.00058 0.00176 -0.00037 0.00140 2.03959 R18 2.92876 -0.00097 -0.00319 0.00101 -0.00218 2.92658 R19 2.05257 0.00168 0.00271 -0.00052 0.00220 2.05477 R20 2.06021 0.00174 0.00354 0.00045 0.00398 2.06420 R21 2.96639 -0.00042 -0.00095 -0.00208 -0.00303 2.96336 R22 2.78159 0.00333 0.00066 0.00125 0.00191 2.78350 R23 2.63774 0.00101 0.00106 0.00132 0.00241 2.64015 R24 2.64015 0.00109 -0.00053 -0.00102 -0.00158 2.63858 R25 2.62342 0.00001 0.00124 -0.00068 0.00062 2.62404 R26 2.04596 0.00077 0.00128 -0.00033 0.00096 2.04692 R27 2.64865 -0.00404 0.00105 -0.00468 -0.00361 2.64504 R28 2.61729 -0.00193 -0.01489 0.00642 -0.00850 2.60879 R29 2.05967 0.00019 -0.00062 0.00050 -0.00012 2.05955 R30 2.58725 0.00078 -0.00672 0.00416 -0.00261 2.58464 R31 2.61196 0.00089 0.00519 -0.00185 0.00334 2.61530 R32 2.05086 -0.00238 -0.00106 -0.00026 -0.00132 2.04954 R33 2.65457 -0.00128 -0.01092 0.00460 -0.00634 2.64823 R34 2.04375 0.00051 0.00059 0.00039 0.00098 2.04473 R35 2.77720 -0.00014 0.00015 -0.00024 -0.00009 2.77711 R36 2.65144 -0.00099 -0.00130 -0.00028 -0.00158 2.64985 R37 2.65355 -0.00190 -0.00158 -0.00119 -0.00276 2.65079 R38 2.61897 0.00139 0.00035 0.00126 0.00161 2.62058 R39 2.04724 0.00109 0.00273 -0.00013 0.00261 2.04985 R40 2.65158 -0.00158 -0.00112 -0.00108 -0.00220 2.64939 R41 2.04800 0.00072 0.00185 -0.00010 0.00174 2.04974 R42 2.65200 -0.00089 -0.00127 -0.00026 -0.00153 2.65047 R43 2.69945 0.00141 0.00138 0.00086 0.00224 2.70169 R44 2.61642 0.00181 0.00140 0.00108 0.00249 2.61890 R45 2.04856 0.00055 0.00169 -0.00025 0.00145 2.05001 R46 2.04774 0.00077 0.00144 0.00022 0.00166 2.04940 A1 1.54891 0.00109 -0.00028 0.00230 0.00196 1.55087 A2 1.92234 -0.00379 -0.01914 0.00114 -0.01801 1.90433 A3 1.79406 -0.00304 -0.00284 -0.00695 -0.00979 1.78427 A4 1.79359 -0.00461 -0.00401 -0.00819 -0.01221 1.78138 A5 1.91514 0.00148 -0.00112 0.00457 0.00348 1.91862 A6 2.11956 -0.00357 -0.00899 -0.00184 -0.01075 2.10881 A7 2.24070 0.00208 0.00757 -0.00126 0.00641 2.24711 A8 1.94798 0.00253 0.00541 0.00149 0.00686 1.95484 A9 1.99980 0.00522 0.00573 0.00930 0.01504 2.01485 A10 2.15678 -0.00261 -0.00339 -0.00430 -0.00769 2.14908 A11 2.12654 -0.00261 -0.00232 -0.00501 -0.00734 2.11920 A12 1.92207 0.00094 0.00220 0.00128 0.00346 1.92553 A13 2.22599 -0.00150 -0.00462 -0.00190 -0.00649 2.21949 A14 2.13510 0.00056 0.00243 0.00061 0.00305 2.13816 A15 1.92744 0.00158 0.00452 -0.00008 0.00442 1.93187 A16 1.88978 -0.00095 -0.00528 -0.00385 -0.00914 1.88064 A17 1.91138 -0.00001 0.00413 0.00132 0.00543 1.91681 A18 1.93965 -0.00156 -0.00748 -0.00151 -0.00900 1.93065 A19 1.88356 0.00036 0.00159 0.00333 0.00492 1.88848 A20 1.91199 0.00060 0.00269 0.00087 0.00358 1.91557 A21 1.82373 0.00477 0.00204 0.00115 0.00324 1.82697 A22 1.96400 -0.00335 -0.01284 0.00271 -0.01009 1.95391 A23 1.97463 -0.00511 -0.00992 -0.00446 -0.01435 1.96027 A24 1.91411 -0.00556 -0.00863 0.00147 -0.00710 1.90701 A25 1.93549 0.00003 0.01792 -0.00474 0.01317 1.94865 A26 1.85308 0.00870 0.01109 0.00372 0.01481 1.86789 A27 2.08358 -0.00878 -0.00233 -0.00096 -0.00323 2.08035 A28 2.12748 0.01022 -0.00632 0.00626 0.00000 2.12748 A29 2.06933 -0.00153 0.00645 -0.00494 0.00158 2.07091 A30 2.07158 0.00184 0.00694 -0.00116 0.00592 2.07750 A31 2.13046 -0.00136 -0.00217 0.00220 0.00005 2.13052 A32 2.08015 -0.00047 -0.00586 -0.00067 -0.00652 2.07363 A33 2.06254 0.00107 0.00566 -0.00082 0.00476 2.06730 A34 2.09445 -0.00087 -0.00095 -0.00107 -0.00210 2.09235 A35 2.12579 -0.00023 -0.00523 0.00169 -0.00349 2.12230 A36 2.07548 -0.00086 -0.01857 0.00815 -0.01041 2.06507 A37 2.06332 0.00043 0.01011 -0.00479 0.00533 2.06866 A38 2.14366 0.00043 0.00784 -0.00333 0.00453 2.14819 A39 2.07980 0.00342 0.04126 -0.01692 0.02422 2.10401 A40 2.05294 0.00528 0.01339 -0.00458 0.00884 2.06178 A41 2.08963 -0.00268 0.01740 -0.00902 0.00842 2.09805 A42 2.14034 -0.00269 -0.03188 0.01349 -0.01848 2.12186 A43 2.22540 -0.00287 0.00047 -0.00435 -0.00388 2.22152 A44 2.04741 0.00196 0.00174 -0.00015 0.00158 2.04898 A45 2.01030 0.00091 -0.00214 0.00453 0.00238 2.01269 A46 1.97500 -0.00256 -0.00455 -0.00165 -0.00622 1.96878 A47 2.19381 0.00022 -0.00003 -0.00072 -0.00075 2.19306 A48 2.11206 0.00237 0.00518 0.00249 0.00768 2.11974 A49 1.95288 -0.00083 -0.00326 0.00029 -0.00303 1.94985 A50 2.09522 0.00124 0.00449 0.00068 0.00520 2.10042 A51 2.23494 -0.00041 -0.00136 -0.00072 -0.00206 2.23288 A52 1.99992 -0.00024 0.00265 -0.00222 0.00037 2.00029 A53 2.09896 -0.00030 -0.00535 0.00251 -0.00283 2.09612 A54 2.18425 0.00054 0.00269 -0.00037 0.00232 2.18657 A55 2.11470 0.00184 0.00491 0.00090 0.00581 2.12051 A56 2.08146 -0.00069 -0.00043 -0.00111 -0.00154 2.07992 A57 2.08702 -0.00114 -0.00448 0.00021 -0.00427 2.08275 A58 2.10127 0.00078 0.00293 -0.00014 0.00279 2.10406 A59 2.11143 -0.00091 -0.00467 0.00035 -0.00432 2.10712 A60 2.07044 0.00012 0.00171 -0.00021 0.00150 2.07194 A61 2.08430 0.00086 0.00310 -0.00008 0.00302 2.08732 A62 2.09842 0.00051 0.00288 0.00031 0.00318 2.10160 A63 2.10046 -0.00136 -0.00598 -0.00023 -0.00621 2.09425 A64 2.10763 -0.00200 -0.00721 0.00013 -0.00708 2.10054 A65 2.08795 0.00070 0.00250 0.00017 0.00267 2.09062 A66 2.08761 0.00131 0.00471 -0.00030 0.00441 2.09202 A67 2.08131 0.00144 0.00530 -0.00005 0.00525 2.08656 A68 2.10042 -0.00146 -0.00627 -0.00014 -0.00641 2.09401 A69 2.10145 0.00002 0.00097 0.00019 0.00117 2.10262 A70 2.10484 0.00007 0.00035 -0.00007 0.00029 2.10512 A71 2.08444 -0.00100 -0.00552 0.00023 -0.00529 2.07916 A72 2.09390 0.00093 0.00517 -0.00016 0.00501 2.09890 A73 3.13778 0.00035 0.00421 -0.00535 -0.00114 3.13664 A74 3.14082 0.00003 0.00067 -0.00153 -0.00086 3.13996 D1 -0.01149 0.00020 -0.00115 0.01611 0.01494 0.00345 D2 3.05725 0.00069 0.00930 0.01804 0.02731 3.08456 D3 0.00706 -0.00026 -0.00032 -0.01804 -0.01840 -0.01134 D4 3.13187 -0.00017 -0.00616 -0.00353 -0.00968 3.12219 D5 -2.90849 0.00246 0.01000 -0.00238 0.00763 -2.90086 D6 -0.83291 -0.00304 -0.00568 0.00152 -0.00415 -0.83707 D7 1.26749 0.00215 -0.00764 0.00513 -0.00253 1.26496 D8 0.00302 0.00007 -0.00029 0.00354 0.00325 0.00627 D9 3.13280 0.00018 0.00172 0.00266 0.00438 3.13718 D10 -0.01059 -0.00004 -0.00105 -0.00183 -0.00286 -0.01345 D11 3.13865 -0.00029 -0.00521 -0.00096 -0.00613 3.13252 D12 -0.01196 0.00004 -0.00200 0.00231 0.00028 -0.01168 D13 -3.03039 -0.00011 0.01539 -0.00927 0.00624 -3.02415 D14 0.00550 -0.00005 0.00146 -0.00368 -0.00221 0.00329 D15 -3.12451 -0.00015 -0.00050 -0.00281 -0.00331 -3.12782 D16 0.01486 0.00006 0.00206 -0.00019 0.00187 0.01673 D17 -3.13392 0.00028 0.00595 -0.00102 0.00492 -3.12900 D18 3.02234 -0.00029 -0.01876 0.01241 -0.00628 3.01606 D19 -0.12644 -0.00007 -0.01487 0.01159 -0.00323 -0.12967 D20 1.77424 -0.00127 -0.03302 0.00697 -0.02605 1.74819 D21 -0.35310 0.00028 -0.02319 0.01137 -0.01183 -0.36493 D22 -2.43704 0.00012 -0.02568 0.01184 -0.01384 -2.45088 D23 -1.21929 -0.00129 -0.01089 -0.00738 -0.01826 -1.23755 D24 2.93655 0.00027 -0.00107 -0.00298 -0.00404 2.93251 D25 0.85262 0.00011 -0.00355 -0.00251 -0.00605 0.84656 D26 0.01269 -0.00004 0.00240 -0.00924 -0.00687 0.00582 D27 -3.05987 -0.00041 -0.00732 -0.01094 -0.01829 -3.07816 D28 -0.00732 -0.00019 -0.00273 -0.00485 -0.00759 -0.01491 D29 -3.13807 -0.00002 -0.00191 0.00375 0.00182 -3.13626 D30 1.20223 0.00055 -0.00197 0.02660 0.02466 1.22689 D31 -0.90685 0.00464 0.01632 0.02200 0.03832 -0.86852 D32 -2.94789 -0.00264 -0.00274 0.01936 0.01660 -2.93129 D33 -2.98330 -0.00062 -0.01050 0.02072 0.01024 -2.97306 D34 1.19080 0.00347 0.00779 0.01611 0.02391 1.21472 D35 -0.85024 -0.00381 -0.01127 0.01348 0.00219 -0.84805 D36 -0.88655 -0.00057 -0.01067 0.02300 0.01234 -0.87421 D37 -2.99563 0.00351 0.00762 0.01839 0.02601 -2.96962 D38 1.24651 -0.00377 -0.01144 0.01576 0.00429 1.25080 D39 -0.19151 0.00181 0.10758 -0.00034 0.10722 -0.08428 D40 3.03150 0.00329 0.13354 -0.00528 0.12834 -3.12334 D41 1.83043 0.00218 0.09730 0.00363 0.10085 1.93128 D42 -1.22975 0.00366 0.12326 -0.00130 0.12196 -1.10778 D43 -2.36061 0.00425 0.12044 0.00094 0.12134 -2.23927 D44 0.86240 0.00573 0.14640 -0.00400 0.14245 1.00485 D45 0.13130 0.00143 0.00648 -0.00911 -0.00260 0.12870 D46 -3.02428 0.00165 0.01709 -0.00592 0.01118 -3.01310 D47 -1.91122 -0.00132 -0.00166 -0.00448 -0.00617 -1.91739 D48 1.21638 -0.00110 0.00894 -0.00129 0.00761 1.22399 D49 2.29380 0.00013 -0.00817 -0.00589 -0.01404 2.27976 D50 -0.86178 0.00035 0.00244 -0.00271 -0.00026 -0.86204 D51 -3.08266 -0.00005 0.01809 -0.00470 0.01336 -3.06930 D52 0.01048 0.00034 -0.00278 0.00414 0.00132 0.01180 D53 -0.01977 -0.00091 -0.00783 0.00059 -0.00713 -0.02690 D54 3.07337 -0.00053 -0.02870 0.00943 -0.01917 3.05421 D55 0.01431 0.00286 0.01186 0.00791 0.01982 0.03414 D56 3.13037 -0.00116 -0.01588 0.00256 -0.01329 3.11708 D57 -3.04650 0.00466 0.03818 0.00284 0.04104 -3.00546 D58 0.06956 0.00064 0.01044 -0.00251 0.00793 0.07749 D59 3.11458 0.00114 0.01263 0.01041 0.02306 3.13764 D60 -0.05745 0.00028 -0.00258 0.00263 0.00008 -0.05736 D61 0.02001 0.00080 0.03275 0.00174 0.03453 0.05454 D62 3.13117 -0.00007 0.01754 -0.00603 0.01155 -3.14047 D63 -3.08535 -0.00046 -0.00773 -0.01081 -0.01850 -3.10385 D64 0.09587 -0.00054 0.00587 -0.01157 -0.00568 0.09020 D65 0.08723 0.00038 0.00757 -0.00290 0.00469 0.09192 D66 -3.01474 0.00031 0.02118 -0.00366 0.01751 -2.99723 D67 -0.03765 -0.00056 -0.00429 0.00067 -0.00361 -0.04126 D68 3.06239 -0.00049 -0.01853 0.00145 -0.01706 3.04533 D69 3.07543 -0.00401 -0.03316 -0.00351 -0.03660 3.03883 D70 -0.04011 -0.00002 -0.00466 0.00188 -0.00281 -0.04292 D71 0.08043 -0.00019 -0.00345 0.00071 -0.00272 0.07770 D72 -3.13934 0.00014 0.00745 0.00262 0.01008 -3.12926 D73 -3.04743 -0.00042 -0.01386 -0.00238 -0.01626 -3.06369 D74 0.01599 -0.00009 -0.00297 -0.00048 -0.00345 0.01253 D75 -0.00155 0.00032 0.00178 0.01742 0.01919 0.01764 D76 3.12859 0.00014 0.00084 0.00837 0.00919 3.13777 D77 -3.12471 0.00019 0.00810 0.00145 0.00957 -3.11514 D78 0.00544 0.00001 0.00716 -0.00760 -0.00044 0.00500 D79 -2.97148 -0.00007 -0.00066 -0.00443 -0.00509 -2.97657 D80 0.16924 -0.00012 -0.00112 -0.00478 -0.00590 0.16334 D81 0.18217 0.00012 0.00027 0.00514 0.00540 0.18757 D82 -2.96030 0.00007 -0.00019 0.00479 0.00459 -2.95571 D83 -3.13921 -0.00001 0.00195 -0.00101 0.00095 -3.13827 D84 0.01290 0.00006 0.00463 -0.00123 0.00339 0.01629 D85 0.00326 0.00004 0.00241 -0.00065 0.00176 0.00502 D86 -3.12782 0.00011 0.00508 -0.00088 0.00421 -3.12361 D87 3.13977 -0.00001 -0.00198 0.00060 -0.00138 3.13839 D88 0.00261 -0.00005 -0.00389 0.00101 -0.00288 -0.00027 D89 -0.00268 -0.00005 -0.00242 0.00026 -0.00217 -0.00485 D90 -3.13985 -0.00010 -0.00434 0.00067 -0.00367 3.13967 D91 -0.00151 -0.00000 -0.00063 0.00044 -0.00019 -0.00170 D92 -3.13978 0.00003 0.00042 0.00041 0.00083 -3.13896 D93 3.12981 -0.00008 -0.00329 0.00067 -0.00263 3.12719 D94 -0.00846 -0.00004 -0.00224 0.00063 -0.00161 -0.01007 D95 -0.00084 -0.00002 -0.00117 0.00016 -0.00101 -0.00185 D96 3.14093 0.00003 0.00009 0.00047 0.00056 3.14149 D97 3.13743 -0.00005 -0.00220 0.00020 -0.00200 3.13543 D98 -0.00399 -0.00000 -0.00094 0.00050 -0.00044 -0.00442 D99 0.00141 0.00001 0.00115 -0.00055 0.00060 0.00201 D100 3.13962 0.00005 0.00214 -0.00015 0.00199 -3.14157 D101 -3.14036 -0.00004 -0.00011 -0.00085 -0.00096 -3.14132 D102 -0.00215 0.00001 0.00088 -0.00045 0.00043 -0.00172 D103 0.00037 0.00003 0.00066 0.00033 0.00100 0.00136 D104 3.13751 0.00007 0.00257 -0.00008 0.00249 3.14000 D105 -3.13784 -0.00001 -0.00032 -0.00006 -0.00039 -3.13822 D106 -0.00070 0.00003 0.00159 -0.00048 0.00111 0.00041 Item Value Threshold Converged? Maximum Force 0.010217 0.000002 NO RMS Force 0.002142 0.000001 NO Maximum Displacement 0.532115 0.000006 NO RMS Displacement 0.089180 0.000004 NO Predicted change in Energy=-4.903873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188351 5.330559 7.765301 2 9 0 -0.095546 7.393976 1.292473 3 9 0 3.001176 10.141691 4.839326 4 8 0 2.688751 5.898613 5.084101 5 1 0 1.738733 5.728111 5.049887 6 7 0 4.818544 6.222491 1.529888 7 7 0 4.825270 8.221840 2.596072 8 7 0 4.681713 7.209056 3.478789 9 7 0 1.884945 7.713705 8.781386 10 7 0 -0.085809 9.161119 15.977640 11 6 0 4.904905 7.577116 1.446954 12 6 0 4.667597 6.030794 2.827127 13 6 0 4.411671 7.473730 4.867203 14 6 0 2.905349 7.289772 5.176336 15 6 0 2.059947 8.085795 4.122428 16 6 0 1.304374 7.380938 3.182115 17 6 0 0.626420 8.086427 2.196812 18 6 0 0.627283 9.485751 2.164574 19 6 0 1.413205 10.161360 3.076549 20 6 0 2.132147 9.476207 4.016963 21 6 0 2.553759 7.823777 6.503307 22 6 0 2.197527 7.102798 7.629640 23 6 0 1.752186 5.490849 9.388894 24 6 0 1.645943 6.836090 9.766939 25 6 0 1.279883 7.314752 11.107299 26 6 0 1.214592 6.443279 12.203911 27 6 0 0.863149 6.915369 13.459577 28 6 0 0.573208 8.276244 13.631457 29 6 0 0.639378 9.158003 12.542735 30 6 0 0.991516 8.674991 11.292409 31 6 0 0.210318 8.767274 14.924195 32 1 0 5.039870 8.104571 0.512912 33 1 0 4.550719 5.087025 3.337560 34 1 0 1.274351 6.298335 3.163258 35 1 0 -0.028787 9.990421 1.455569 36 1 0 2.571349 8.900957 6.628482 37 1 0 1.583878 4.613175 9.998924 38 1 0 1.449178 5.390373 12.089887 39 1 0 0.815730 6.239680 14.306761 40 1 0 0.413806 10.209851 12.682615 41 1 0 1.044792 9.346330 10.442353 42 1 0 4.723802 8.493947 5.077041 43 1 0 4.975831 6.778861 5.493350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167383 0.000000 3 F 5.689376 5.451586 0.000000 4 O 2.786022 4.936078 4.261599 0.000000 5 H 2.780949 4.500872 4.595409 0.965803 0.000000 6 N 6.825968 5.057373 5.441998 4.156121 4.703195 7 N 6.483347 5.157438 3.470639 4.019003 4.665470 8 N 5.302810 5.257031 3.643571 2.875097 3.650025 9 N 2.608423 7.752960 4.762449 4.196496 4.229426 10 N 9.342778 14.791113 11.599700 11.705184 11.598719 11 C 7.235205 5.006188 4.659337 4.577941 5.140486 12 C 5.569789 5.186613 4.870870 3.004535 3.689244 13 C 4.235010 5.753266 3.017994 2.344460 3.197681 14 C 3.324958 4.909238 2.873360 1.410937 1.953399 15 C 4.569282 3.624005 2.372037 2.470622 2.553827 16 C 5.098143 2.351743 3.639676 2.780528 2.531615 17 C 6.406442 1.348538 4.104443 4.168473 3.865091 18 C 7.146377 2.378774 3.635921 5.063679 4.866232 19 C 6.776569 3.621833 2.372640 4.881423 4.863510 20 C 5.589239 4.089150 1.369073 3.774621 3.907676 21 C 2.818207 5.861429 2.888207 2.395543 2.677408 22 C 1.777448 6.745566 4.203162 2.858520 2.958950 23 C 1.688782 8.519861 6.624867 4.424327 4.345509 24 C 2.562691 8.669521 6.086462 4.888280 4.846319 25 C 3.991401 9.911049 7.088153 6.345807 6.278551 26 C 4.678419 11.030855 8.432510 7.291193 7.208761 27 C 6.057439 12.214196 9.449288 8.632220 8.538098 28 C 6.759995 12.388549 9.310021 9.120633 9.027445 29 C 6.314470 11.411411 8.117157 8.393735 8.313574 30 C 5.005809 10.140090 6.916084 7.009420 6.943451 31 C 8.183727 13.704136 10.553790 10.545108 10.443874 32 H 8.271847 5.242629 5.198460 5.593726 6.093375 33 H 5.024439 5.576037 5.496001 2.678807 3.354150 34 H 4.790698 2.564544 4.534590 2.418665 2.024889 35 H 8.151241 2.602419 4.544598 6.106893 5.848977 36 H 3.766536 6.152749 2.219291 3.378308 3.640353 37 H 2.422622 9.292772 7.693807 5.198902 5.075433 38 H 4.387710 11.089849 8.806495 7.132734 7.054042 39 H 6.745465 13.097119 10.470635 9.417112 9.316832 40 H 7.150978 11.744102 8.259316 9.027711 8.949858 41 H 4.959915 9.425092 5.987816 6.580290 6.530831 42 H 4.864389 6.225673 2.395623 3.298066 4.069548 43 H 3.876775 6.613970 3.954192 2.484563 3.432133 6 7 8 9 10 6 N 0.000000 7 N 2.265876 0.000000 8 N 2.188664 1.351122 0.000000 9 N 7.963288 6.867447 6.016155 0.000000 10 N 15.537882 14.285213 13.518916 7.600326 0.000000 11 C 1.359906 1.320031 2.076929 7.933014 15.445295 12 C 1.319986 2.208830 1.346538 6.784434 14.329333 13 C 3.587314 2.426679 1.438982 4.665058 12.104397 14 C 4.253938 3.348524 2.458383 3.770588 11.362972 15 C 4.219363 3.161532 2.838415 4.677068 12.095728 16 C 4.052314 3.667053 3.394698 5.639116 12.993349 17 C 4.636048 4.219962 4.342654 6.714121 13.841006 18 C 5.349613 4.405310 4.832070 6.964486 13.835270 19 C 5.431684 3.954084 4.422787 6.225650 13.026346 20 C 4.897851 3.293217 3.453967 5.085985 12.168665 21 C 5.694582 4.537037 3.748837 2.376778 9.925663 22 C 6.697138 5.787409 4.838599 1.340684 8.896033 23 C 8.467693 7.940062 6.816429 2.308198 7.762776 24 C 8.848215 7.965536 6.992556 1.341136 6.854016 25 C 10.268494 9.264641 8.353310 2.436213 5.384646 26 C 11.268185 10.416854 9.419930 3.711742 4.828947 27 C 12.587403 11.637054 10.690361 4.854573 3.504933 28 C 12.988024 11.826357 11.004334 5.055719 2.592659 29 C 12.139418 10.832092 10.114049 4.217248 3.510624 30 C 10.768831 9.514688 8.764655 2.833288 4.832012 31 C 14.391634 13.174896 12.386231 6.453563 1.162993 32 H 2.150686 2.097465 3.118758 8.858555 16.326258 33 H 2.151439 3.232994 2.130756 6.606137 14.066530 34 H 3.903198 4.078063 3.541057 5.825758 13.200529 35 H 6.139987 5.290604 5.832514 7.906541 14.545843 36 H 6.182211 4.669229 4.151715 2.552589 9.722907 37 H 9.207472 8.850498 7.671202 3.344597 7.695239 38 H 11.115693 10.466506 9.375922 4.066196 5.629328 39 H 13.389224 12.535774 11.538219 5.817709 3.484166 40 H 12.636617 11.187116 10.579708 4.859484 3.493801 41 H 10.170133 8.781835 8.141643 2.475911 5.652607 42 H 4.213168 2.497908 2.051128 4.731814 11.933170 43 H 4.005411 3.240228 2.080872 4.608545 11.883421 11 12 13 14 15 11 C 0.000000 12 C 2.086217 0.000000 13 C 3.457177 2.511867 0.000000 14 C 4.241353 3.195203 1.548680 0.000000 15 C 3.938363 3.563800 2.541638 1.568145 0.000000 16 C 4.001637 3.641452 3.536019 2.558974 1.397105 17 C 4.373456 4.577557 4.672741 3.834806 2.400624 18 C 4.738768 5.357223 5.066955 4.368366 2.800999 19 C 4.639598 5.264490 4.406881 3.857670 2.412490 20 C 4.230802 4.440167 3.151040 2.592775 1.396274 21 C 5.581705 4.604063 2.500241 1.472966 2.445627 22 C 6.766128 5.505867 3.559647 2.560210 3.644962 23 C 8.795826 7.200551 5.608062 4.723511 5.879126 24 C 8.966164 7.611825 5.662442 4.781796 5.796004 25 C 10.321428 9.038053 6.983707 6.149722 7.070461 26 C 11.428741 10.000873 8.069103 7.277501 8.289924 27 C 12.691604 11.327192 9.313037 8.539488 9.486020 28 C 12.950463 11.770285 9.601561 8.826159 9.626437 29 C 11.992093 10.972649 8.716695 7.930243 8.606347 30 C 10.651428 9.600330 7.377246 6.556519 7.273054 31 C 14.321021 13.179329 10.975778 10.220908 10.980150 32 H 1.081138 3.129653 4.444373 5.193034 4.680695 33 H 3.146488 1.079306 2.838222 3.307632 3.976504 34 H 4.214487 3.420333 3.758692 2.774091 2.175358 35 H 5.492307 6.294111 6.139271 5.454059 3.886199 36 H 5.834919 5.204075 2.919909 2.194585 2.684461 37 H 9.641076 7.934333 6.520257 5.671667 6.842436 38 H 11.401576 9.826855 8.079846 7.316102 8.433193 39 H 13.560410 12.110430 10.176391 9.425172 10.424819 40 H 12.383107 11.519110 9.195104 8.430829 8.972078 41 H 9.947251 9.061410 6.776784 5.951642 6.523874 42 H 3.748454 3.336524 1.087336 2.183270 2.859020 43 H 4.124992 2.786280 1.092327 2.156020 3.477051 16 17 18 19 20 16 C 0.000000 17 C 1.388581 0.000000 18 C 2.433943 1.399696 0.000000 19 C 2.784553 2.387114 1.380514 0.000000 20 C 2.402568 2.740739 2.386640 1.367732 0.000000 21 C 3.575945 4.725412 5.029719 4.302073 3.014994 22 C 4.544839 5.740342 6.165313 5.540813 4.323052 23 C 6.503620 7.728545 8.331593 7.859662 6.699633 24 C 6.616149 7.740129 8.115068 7.474818 6.345773 25 C 7.925497 8.967679 9.225587 8.521379 7.461307 26 C 9.070835 10.158144 10.506657 9.857601 8.778762 27 C 10.297459 11.325957 11.586181 10.892488 9.865658 28 C 10.513083 11.436344 11.530622 10.754782 9.813699 29 C 9.550988 10.401277 10.383342 9.550613 8.661316 30 C 8.218839 9.121929 9.171007 8.359873 7.407773 31 C 11.874145 12.752371 12.786633 11.989876 11.097915 32 H 4.647819 4.723810 4.909844 4.894417 4.755482 33 H 3.978059 5.069303 6.009828 5.971683 5.057272 34 H 1.083183 2.133332 3.402306 3.866492 3.400514 35 H 3.401129 2.145677 1.089866 2.176267 3.390397 36 H 3.974057 4.907740 4.903861 3.942860 2.709953 37 H 7.362575 8.593786 9.275457 8.873036 7.728747 38 H 9.128621 10.286816 10.768448 10.198230 9.073731 39 H 11.193703 12.251415 12.570012 11.910257 10.866830 40 H 9.952656 10.700757 10.545098 9.658036 8.864787 41 H 7.526035 8.351726 8.289474 7.419910 6.518040 42 H 4.064729 5.024970 5.123241 4.212159 2.967368 43 H 4.379942 5.611974 6.108835 5.474900 4.188309 21 22 23 24 25 21 C 0.000000 22 C 1.383958 0.000000 23 C 3.796272 2.427278 0.000000 24 C 3.528590 2.223381 1.401384 0.000000 25 C 4.804020 3.602930 2.550021 1.469585 0.000000 26 C 6.016313 4.724942 3.020008 2.505832 1.402243 27 C 7.216167 5.983632 4.403420 3.775530 2.422063 28 C 7.412006 6.327495 5.210351 4.261373 2.791994 29 C 6.474543 5.548891 4.963172 3.756261 2.422457 30 C 5.108881 4.164388 3.786918 2.477275 1.402737 31 C 8.791658 7.741447 6.614520 5.691026 4.221668 32 H 6.491874 7.728537 9.819545 9.938048 11.269532 33 H 4.636768 5.293658 6.679334 7.268691 8.719517 34 H 3.888417 4.631197 6.295943 6.635953 8.008803 35 H 6.069889 7.170355 9.292774 9.046181 10.100876 36 H 1.084572 2.091754 4.463153 3.869104 4.923792 37 H 4.844375 3.491174 1.082024 2.235849 2.935886 38 H 6.192854 4.835931 2.719793 2.743156 2.167343 39 H 8.150092 6.873011 5.061928 4.653487 3.407019 40 H 6.961077 6.194190 5.908370 4.626186 3.407831 41 H 4.484555 3.778040 4.058931 2.668122 2.150519 42 H 2.681874 3.851380 6.036653 5.849517 7.043798 43 H 2.824587 3.519609 5.217866 5.418025 6.742673 26 27 28 29 30 26 C 0.000000 27 C 1.386751 0.000000 28 C 2.410191 1.401995 0.000000 29 C 2.795603 2.433122 1.402566 0.000000 30 C 2.420978 2.794524 2.409383 1.385864 0.000000 31 C 3.716109 2.449663 1.429675 2.451145 3.716000 32 H 12.412578 13.655597 13.859176 12.852653 11.528751 33 H 9.569814 10.926859 11.487212 10.798458 9.424492 34 H 9.042012 10.322985 10.676466 9.826265 8.474172 35 H 11.386617 12.423675 12.310688 11.138429 9.976712 36 H 6.242305 7.316035 7.309206 6.227116 4.929416 37 H 2.889225 4.218492 5.256884 5.293253 4.303760 38 H 1.084733 2.131922 3.387036 3.880192 3.410886 39 H 2.150006 1.084677 2.159270 3.414601 3.879170 40 H 3.880396 3.414556 2.159756 1.084819 2.149934 41 H 3.399944 3.878945 3.396743 2.147425 1.084496 42 H 8.204393 9.362877 9.510671 8.535812 7.252140 43 H 7.700075 8.966246 9.373048 8.611561 7.286917 31 32 33 34 35 31 C 0.000000 32 H 15.213442 0.000000 33 H 12.908657 4.162149 0.000000 34 H 12.064305 4.946307 3.497462 0.000000 35 H 13.526164 5.489655 6.968289 4.271518 0.000000 36 H 8.626191 6.642893 5.412408 4.523674 5.891236 37 H 6.587982 10.682610 7.307561 7.047120 10.222738 38 H 4.579469 12.421204 9.290577 8.974390 11.680477 39 H 2.671420 14.546184 11.644833 11.153091 13.413963 40 H 2.673409 13.188417 11.431861 10.327568 11.237909 41 H 4.595493 10.774804 8.995070 7.894821 9.073571 42 H 10.835713 4.591599 3.829212 4.514641 6.159674 43 H 10.751964 5.154257 2.773167 4.400134 7.187766 36 37 38 39 40 36 H 0.000000 37 H 5.542567 0.000000 38 H 6.588658 2.234795 0.000000 39 H 8.313878 4.668301 2.457053 0.000000 40 H 6.559018 6.316174 4.964946 4.308324 0.000000 41 H 4.132111 4.784350 4.304358 4.963608 2.482456 42 H 2.684340 7.010310 8.338786 10.273388 8.908712 43 H 3.401963 6.041170 7.607857 9.760808 9.179831 41 42 43 41 H 0.000000 42 H 6.561116 0.000000 43 H 6.821847 1.782793 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397552 0.0578584 0.0550568 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7111284510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.6662905475 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-101782.chk" B after Tr= 0.036404 -0.016350 0.010887 Rot= 0.999999 0.000245 -0.000159 -0.001497 Ang= 0.17 deg. B after Tr= 0.018353 -0.021424 0.012765 Rot= 1.000000 0.000645 -0.000227 -0.000424 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2684 2458. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2892 1246. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1753.58524233 A.U. after 13 cycles NFock= 13 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 -0.000827985 -0.000289408 -0.000256391 2 9 0.000245754 0.000456384 0.000364016 3 9 0.000469361 -0.000589995 0.000863545 4 8 0.001174548 -0.000100045 -0.000495916 5 1 -0.001185567 0.000173220 -0.000365910 6 7 -0.000345295 0.001030495 0.000672439 7 7 -0.000291022 -0.001075103 -0.000330526 8 7 -0.000103634 -0.000171056 0.001598509 9 7 -0.000265405 -0.000583979 0.000526431 10 7 0.000126761 0.000046357 -0.000405677 11 6 0.000473817 0.000339177 -0.001525547 12 6 0.000383675 -0.000063441 -0.000043005 13 6 -0.000156320 0.000128899 -0.000716264 14 6 -0.000000800 0.000992624 -0.000897289 15 6 0.000445348 -0.000317736 0.000905915 16 6 -0.000295826 0.000108668 0.000361771 17 6 -0.000240427 0.000035272 -0.000309252 18 6 0.000177016 -0.000277970 -0.000017355 19 6 -0.000342702 -0.000606560 -0.000192765 20 6 0.000114319 -0.000472827 -0.000459870 21 6 -0.000247191 0.000186398 0.000613088 22 6 0.000796610 0.000575173 -0.000255911 23 6 0.000865391 -0.000036971 0.000739067 24 6 -0.000656220 0.000336753 -0.000491595 25 6 0.000054405 -0.000262056 -0.000101411 26 6 -0.000115931 0.000524689 0.000023177 27 6 0.000030942 0.000226011 -0.000446226 28 6 -0.000043479 0.000337689 0.000134800 29 6 0.000151330 -0.000636971 -0.000103681 30 6 -0.000019727 -0.000001340 0.000078313 31 6 -0.000196243 -0.000196424 0.000698460 32 1 0.000033991 0.000083264 -0.000231790 33 1 -0.000169173 -0.000235254 0.000101750 34 1 0.000162635 -0.000185672 -0.000247872 35 1 -0.000011461 0.000068835 -0.000033641 36 1 -0.000081108 0.000164701 -0.000148530 37 1 -0.000060041 0.000047349 0.000249637 38 1 0.000116470 -0.000221792 -0.000104983 39 1 -0.000043852 0.000013757 0.000208559 40 1 -0.000051231 0.000119531 0.000142210 41 1 0.000083302 -0.000046138 -0.000192208 42 1 -0.000159246 0.000510862 -0.000129663 43 1 0.000004212 -0.000135372 0.000221588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598509 RMS 0.000451419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002126876 RMS 0.000412049 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= -2.58D-04 DEPred=-4.90D-04 R= 5.26D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 3.8982D-01 4.4331D-01 Trust test= 5.26D-01 RLast= 1.48D-01 DXMaxT set to 3.90D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00890 0.01145 0.01166 0.01200 Eigenvalues --- 0.01414 0.01506 0.01572 0.01625 0.01667 Eigenvalues --- 0.01690 0.01789 0.01802 0.01831 0.01958 Eigenvalues --- 0.02040 0.02063 0.02065 0.02113 0.02124 Eigenvalues --- 0.02132 0.02165 0.02166 0.02167 0.02189 Eigenvalues --- 0.02197 0.02200 0.02221 0.02237 0.02255 Eigenvalues --- 0.02267 0.02320 0.02447 0.02472 0.02516 Eigenvalues --- 0.02559 0.03064 0.04558 0.05511 0.06337 Eigenvalues --- 0.07104 0.07537 0.09231 0.12064 0.12664 Eigenvalues --- 0.15984 0.15990 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16175 Eigenvalues --- 0.16289 0.17224 0.19660 0.22003 0.22052 Eigenvalues --- 0.22220 0.22987 0.23456 0.23578 0.23686 Eigenvalues --- 0.23800 0.24100 0.24676 0.24854 0.24947 Eigenvalues --- 0.24968 0.24995 0.24998 0.25000 0.25317 Eigenvalues --- 0.26665 0.27177 0.27904 0.28619 0.34185 Eigenvalues --- 0.34398 0.34892 0.34992 0.35045 0.35258 Eigenvalues --- 0.35301 0.35316 0.35381 0.35526 0.35723 Eigenvalues --- 0.35756 0.35789 0.35907 0.36166 0.37595 Eigenvalues --- 0.40113 0.41004 0.41544 0.42111 0.42316 Eigenvalues --- 0.43639 0.43734 0.44337 0.45323 0.45472 Eigenvalues --- 0.46220 0.46518 0.46587 0.46998 0.48002 Eigenvalues --- 0.48074 0.48782 0.51494 0.52013 0.52088 Eigenvalues --- 0.53862 0.53939 0.54092 0.55541 0.56960 Eigenvalues --- 0.59618 0.63348 1.26230 RFO step: Lambda=-1.43663258D-04 EMin= 2.43926339D-03 Quartic linear search produced a step of -0.20866. Iteration 1 RMS(Cart)= 0.02377236 RMS(Int)= 0.00015334 Iteration 2 RMS(Cart)= 0.00032730 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35889 0.00049 0.00145 -0.00124 0.00021 3.35910 R2 3.19134 0.00060 0.00228 -0.00247 -0.00020 3.19114 R3 2.54837 -0.00061 -0.00146 0.00171 0.00025 2.54861 R4 2.58717 0.00053 -0.00244 0.00516 0.00272 2.58989 R5 1.82510 0.00115 0.00060 0.00073 0.00133 1.82643 R6 2.66628 -0.00001 0.00134 -0.00257 -0.00123 2.66505 R7 2.56985 -0.00043 0.00001 -0.00069 -0.00068 2.56917 R8 2.49441 0.00040 -0.00023 0.00046 0.00023 2.49464 R9 2.55325 0.00059 0.00070 -0.00075 -0.00005 2.55320 R10 2.49450 0.00021 -0.00016 0.00054 0.00038 2.49487 R11 2.54459 -0.00006 0.00032 -0.00034 -0.00003 2.54456 R12 2.71928 -0.00022 -0.00042 0.00019 -0.00023 2.71905 R13 2.53352 0.00021 -0.00106 0.00223 0.00118 2.53470 R14 2.53438 -0.00048 0.00092 -0.00226 -0.00133 2.53305 R15 2.19774 -0.00038 -0.00005 -0.00016 -0.00021 2.19752 R16 2.04306 0.00024 0.00015 0.00017 0.00033 2.04338 R17 2.03959 0.00027 0.00019 0.00024 0.00043 2.04003 R18 2.92658 -0.00019 -0.00042 0.00020 -0.00021 2.92637 R19 2.05477 0.00041 0.00028 0.00039 0.00067 2.05544 R20 2.06420 0.00022 0.00013 0.00039 0.00053 2.06473 R21 2.96336 -0.00213 0.00037 -0.00667 -0.00630 2.95706 R22 2.78350 0.00102 -0.00022 0.00256 0.00234 2.78584 R23 2.64015 0.00001 -0.00021 0.00055 0.00034 2.64049 R24 2.63858 -0.00155 0.00018 -0.00288 -0.00270 2.63587 R25 2.62404 0.00014 0.00021 -0.00011 0.00011 2.62415 R26 2.04692 0.00019 0.00015 0.00013 0.00028 2.04720 R27 2.64504 -0.00033 0.00104 -0.00265 -0.00161 2.64343 R28 2.60879 -0.00021 -0.00229 0.00370 0.00140 2.61020 R29 2.05955 0.00006 -0.00014 0.00040 0.00025 2.05980 R30 2.58464 -0.00008 -0.00129 0.00220 0.00090 2.58554 R31 2.61530 0.00040 0.00072 -0.00063 0.00009 2.61539 R32 2.04954 0.00015 -0.00001 0.00026 0.00025 2.04979 R33 2.64823 -0.00020 -0.00166 0.00257 0.00091 2.64914 R34 2.04473 0.00011 -0.00004 0.00036 0.00031 2.04504 R35 2.77711 -0.00012 0.00006 -0.00035 -0.00029 2.77682 R36 2.64985 -0.00024 -0.00002 -0.00041 -0.00044 2.64942 R37 2.65079 -0.00015 0.00015 -0.00066 -0.00051 2.65028 R38 2.62058 0.00005 -0.00024 0.00061 0.00037 2.62095 R39 2.04985 0.00025 0.00020 0.00025 0.00045 2.05030 R40 2.64939 -0.00018 0.00015 -0.00069 -0.00054 2.64885 R41 2.04974 0.00016 0.00014 0.00013 0.00027 2.05002 R42 2.65047 -0.00013 -0.00003 -0.00023 -0.00026 2.65021 R43 2.70169 0.00023 -0.00009 0.00069 0.00060 2.70230 R44 2.61890 0.00014 -0.00014 0.00060 0.00047 2.61937 R45 2.05001 0.00015 0.00016 0.00006 0.00022 2.05023 R46 2.04940 0.00013 0.00005 0.00025 0.00030 2.04970 A1 1.55087 0.00015 -0.00048 0.00174 0.00121 1.55208 A2 1.90433 -0.00066 -0.00147 -0.00102 -0.00249 1.90184 A3 1.78427 0.00097 0.00127 -0.00019 0.00108 1.78535 A4 1.78138 0.00112 0.00145 0.00003 0.00148 1.78286 A5 1.91862 -0.00076 -0.00103 0.00007 -0.00095 1.91766 A6 2.10881 0.00041 -0.00021 0.00084 0.00064 2.10945 A7 2.24711 0.00035 0.00073 -0.00026 0.00048 2.24759 A8 1.95484 0.00057 0.00004 0.00172 0.00174 1.95658 A9 2.01485 -0.00121 -0.00157 0.00003 -0.00155 2.01329 A10 2.14908 0.00056 0.00068 0.00002 0.00069 2.14978 A11 2.11920 0.00065 0.00090 -0.00000 0.00089 2.12010 A12 1.92553 -0.00012 -0.00012 0.00009 -0.00004 1.92549 A13 2.21949 0.00005 0.00010 -0.00042 -0.00032 2.21917 A14 2.13816 0.00008 0.00003 0.00034 0.00037 2.13852 A15 1.93187 0.00007 0.00031 -0.00036 -0.00005 1.93181 A16 1.88064 0.00005 0.00047 -0.00108 -0.00061 1.88003 A17 1.91681 -0.00001 -0.00001 0.00035 0.00034 1.91715 A18 1.93065 -0.00017 -0.00016 -0.00125 -0.00141 1.92924 A19 1.88848 -0.00007 -0.00059 0.00091 0.00031 1.88879 A20 1.91557 0.00013 -0.00001 0.00145 0.00144 1.91701 A21 1.82697 0.00014 -0.00012 0.00231 0.00219 1.82917 A22 1.95391 -0.00021 -0.00140 0.00064 -0.00075 1.95316 A23 1.96027 0.00054 0.00029 0.00406 0.00435 1.96462 A24 1.90701 -0.00024 -0.00087 -0.00202 -0.00290 1.90411 A25 1.94865 -0.00002 0.00214 -0.00335 -0.00122 1.94744 A26 1.86789 -0.00022 -0.00006 -0.00177 -0.00184 1.86605 A27 2.08035 0.00146 0.00004 0.00390 0.00394 2.08429 A28 2.12748 -0.00196 -0.00172 -0.00249 -0.00421 2.12327 A29 2.07091 0.00049 0.00143 -0.00146 -0.00003 2.07088 A30 2.07750 -0.00042 0.00066 -0.00219 -0.00152 2.07598 A31 2.13052 0.00030 -0.00060 0.00208 0.00148 2.13199 A32 2.07363 0.00010 -0.00024 0.00011 -0.00013 2.07349 A33 2.06730 0.00022 0.00055 -0.00032 0.00022 2.06752 A34 2.09235 -0.00020 0.00018 -0.00115 -0.00097 2.09138 A35 2.12230 -0.00001 -0.00070 0.00141 0.00072 2.12302 A36 2.06507 -0.00006 -0.00289 0.00503 0.00214 2.06721 A37 2.06866 0.00007 0.00165 -0.00271 -0.00106 2.06760 A38 2.14819 -0.00002 0.00119 -0.00229 -0.00110 2.14709 A39 2.10401 0.00002 0.00620 -0.01079 -0.00460 2.09941 A40 2.06178 -0.00128 0.00181 -0.00659 -0.00478 2.05700 A41 2.09805 0.00131 0.00299 -0.00147 0.00153 2.09958 A42 2.12186 -0.00003 -0.00484 0.00825 0.00340 2.12525 A43 2.22152 0.00146 0.00094 0.00274 0.00368 2.22519 A44 2.04898 -0.00087 0.00014 -0.00321 -0.00307 2.04591 A45 2.01269 -0.00059 -0.00108 0.00048 -0.00061 2.01208 A46 1.96878 -0.00061 0.00006 -0.00208 -0.00205 1.96673 A47 2.19306 0.00107 0.00015 0.00282 0.00298 2.19603 A48 2.11974 -0.00045 -0.00019 -0.00047 -0.00066 2.11908 A49 1.94985 -0.00022 -0.00026 -0.00030 -0.00059 1.94926 A50 2.10042 0.00035 0.00014 0.00130 0.00144 2.10185 A51 2.23288 -0.00014 0.00006 -0.00107 -0.00102 2.23186 A52 2.00029 0.00011 0.00065 -0.00092 -0.00030 2.00000 A53 2.09612 -0.00009 -0.00087 0.00135 0.00049 2.09661 A54 2.18657 -0.00002 0.00025 -0.00035 -0.00010 2.18648 A55 2.12051 0.00019 0.00013 0.00061 0.00073 2.12125 A56 2.07992 -0.00004 0.00020 -0.00057 -0.00037 2.07955 A57 2.08275 -0.00015 -0.00033 -0.00004 -0.00037 2.08239 A58 2.10406 0.00011 0.00022 0.00003 0.00025 2.10431 A59 2.10712 -0.00015 -0.00037 -0.00007 -0.00045 2.10667 A60 2.07194 0.00004 0.00015 0.00004 0.00019 2.07213 A61 2.08732 0.00017 0.00022 0.00022 0.00044 2.08776 A62 2.10160 0.00006 0.00012 0.00036 0.00048 2.10208 A63 2.09425 -0.00023 -0.00034 -0.00058 -0.00092 2.09333 A64 2.10054 -0.00034 -0.00049 -0.00044 -0.00093 2.09962 A65 2.09062 0.00005 0.00012 0.00005 0.00018 2.09080 A66 2.09202 0.00030 0.00037 0.00038 0.00075 2.09276 A67 2.08656 0.00024 0.00035 0.00037 0.00072 2.08727 A68 2.09401 -0.00025 -0.00037 -0.00058 -0.00095 2.09306 A69 2.10262 0.00001 0.00002 0.00021 0.00023 2.10285 A70 2.10512 -0.00003 0.00004 -0.00015 -0.00012 2.10501 A71 2.07916 -0.00016 -0.00040 -0.00022 -0.00062 2.07853 A72 2.09890 0.00019 0.00037 0.00038 0.00074 2.09965 A73 3.13664 0.00040 0.00139 0.01405 0.01543 3.15207 A74 3.13996 0.00008 0.00036 0.00278 0.00315 3.14311 D1 0.00345 -0.00045 -0.00343 -0.01259 -0.01602 -0.01257 D2 3.08456 -0.00031 -0.00316 -0.00761 -0.01077 3.07378 D3 -0.01134 0.00049 0.00375 0.01319 0.01695 0.00561 D4 3.12219 0.00011 0.00034 0.00447 0.00481 3.12700 D5 -2.90086 0.00043 0.00114 0.01021 0.01136 -2.88950 D6 -0.83707 0.00011 -0.00068 0.00950 0.00882 -0.82825 D7 1.26496 0.00006 -0.00156 0.01055 0.00899 1.27395 D8 0.00627 -0.00018 -0.00076 -0.00362 -0.00438 0.00189 D9 3.13718 -0.00002 -0.00045 0.00058 0.00013 3.13731 D10 -0.01345 0.00013 0.00031 0.00289 0.00320 -0.01025 D11 3.13252 -0.00005 -0.00014 -0.00154 -0.00168 3.13084 D12 -0.01168 -0.00004 -0.00060 -0.00075 -0.00136 -0.01304 D13 -3.02415 -0.00005 0.00290 -0.00553 -0.00262 -3.02677 D14 0.00329 0.00014 0.00086 0.00276 0.00363 0.00692 D15 -3.12782 -0.00001 0.00055 -0.00136 -0.00080 -3.12862 D16 0.01673 -0.00007 0.00017 -0.00145 -0.00128 0.01545 D17 -3.12900 0.00010 0.00060 0.00273 0.00333 -3.12567 D18 3.01606 -0.00008 -0.00381 0.00392 0.00011 3.01617 D19 -0.12967 0.00009 -0.00338 0.00811 0.00472 -0.12494 D20 1.74819 -0.00006 -0.00357 0.00447 0.00090 1.74909 D21 -0.36493 0.00007 -0.00386 0.00690 0.00305 -0.36188 D22 -2.45088 -0.00012 -0.00412 0.00559 0.00148 -2.44940 D23 -1.23755 0.00003 0.00084 -0.00135 -0.00051 -1.23806 D24 2.93251 0.00016 0.00055 0.00108 0.00163 2.93415 D25 0.84656 -0.00003 0.00029 -0.00023 0.00006 0.84663 D26 0.00582 0.00028 0.00209 0.00830 0.01038 0.01620 D27 -3.07816 0.00008 0.00182 0.00342 0.00524 -3.07291 D28 -0.01491 0.00009 0.00084 0.00198 0.00281 -0.01210 D29 -3.13626 -0.00008 -0.00090 -0.00223 -0.00314 -3.13940 D30 1.22689 -0.00046 -0.00568 -0.02662 -0.03230 1.19459 D31 -0.86852 -0.00017 -0.00354 -0.02763 -0.03117 -0.89969 D32 -2.93129 0.00026 -0.00421 -0.02211 -0.02632 -2.95761 D33 -2.97306 -0.00046 -0.00500 -0.02900 -0.03400 -3.00706 D34 1.21472 -0.00017 -0.00287 -0.03001 -0.03287 1.18184 D35 -0.84805 0.00026 -0.00353 -0.02449 -0.02803 -0.87608 D36 -0.87421 -0.00045 -0.00549 -0.02740 -0.03289 -0.90710 D37 -2.96962 -0.00015 -0.00335 -0.02841 -0.03176 -3.00138 D38 1.25080 0.00028 -0.00402 -0.02289 -0.02691 1.22389 D39 -0.08428 0.00014 0.00698 0.00075 0.00772 -0.07656 D40 -3.12334 0.00021 0.00966 0.00152 0.01118 -3.11216 D41 1.93128 0.00004 0.00550 0.00270 0.00820 1.93947 D42 -1.10778 0.00011 0.00818 0.00347 0.01166 -1.09613 D43 -2.23927 -0.00025 0.00754 -0.00352 0.00402 -2.23525 D44 1.00485 -0.00018 0.01022 -0.00275 0.00748 1.01233 D45 0.12870 0.00027 0.00231 0.00213 0.00444 0.13314 D46 -3.01310 0.00026 0.00233 0.00224 0.00457 -3.00853 D47 -1.91739 -0.00024 0.00083 -0.00123 -0.00039 -1.91778 D48 1.22399 -0.00026 0.00085 -0.00112 -0.00027 1.22372 D49 2.27976 0.00020 0.00070 0.00429 0.00499 2.28475 D50 -0.86204 0.00018 0.00072 0.00439 0.00511 -0.85693 D51 -3.06930 0.00020 0.00215 0.00140 0.00356 -3.06575 D52 0.01180 0.00002 -0.00103 0.00134 0.00031 0.01211 D53 -0.02690 -0.00001 -0.00065 0.00058 -0.00005 -0.02696 D54 3.05421 -0.00019 -0.00383 0.00052 -0.00330 3.05090 D55 0.03414 -0.00017 -0.00090 -0.00498 -0.00587 0.02826 D56 3.11708 -0.00000 -0.00156 -0.00144 -0.00299 3.11409 D57 -3.00546 -0.00016 0.00185 -0.00452 -0.00267 -3.00813 D58 0.07749 0.00001 0.00119 -0.00098 0.00021 0.07770 D59 3.13764 -0.00002 -0.00137 0.00311 0.00174 3.13939 D60 -0.05736 0.00002 -0.00072 0.00174 0.00102 -0.05635 D61 0.05454 0.00015 0.00173 0.00309 0.00482 0.05937 D62 -3.14047 0.00019 0.00238 0.00172 0.00410 -3.13637 D63 -3.10385 0.00000 0.00175 -0.00427 -0.00252 -3.10636 D64 0.09020 0.00003 0.00279 -0.00484 -0.00205 0.08815 D65 0.09192 -0.00005 0.00109 -0.00291 -0.00182 0.09010 D66 -2.99723 -0.00003 0.00212 -0.00348 -0.00135 -2.99858 D67 -0.04126 0.00004 -0.00042 0.00228 0.00187 -0.03940 D68 3.04533 0.00002 -0.00150 0.00288 0.00138 3.04671 D69 3.03883 0.00006 -0.00141 0.00303 0.00163 3.04046 D70 -0.04292 -0.00002 -0.00069 -0.00043 -0.00112 -0.04404 D71 0.07770 -0.00012 -0.00037 -0.00331 -0.00369 0.07401 D72 -3.12926 0.00004 -0.00007 0.00203 0.00196 -3.12731 D73 -3.06369 -0.00010 -0.00039 -0.00342 -0.00381 -3.06749 D74 0.01253 0.00006 -0.00009 0.00193 0.00184 0.01437 D75 0.01764 -0.00045 -0.00352 -0.01181 -0.01533 0.00231 D76 3.13777 -0.00027 -0.00169 -0.00733 -0.00902 3.12876 D77 -3.11514 -0.00004 0.00021 -0.00229 -0.00208 -3.11722 D78 0.00500 0.00014 0.00205 0.00219 0.00423 0.00923 D79 -2.97657 0.00010 0.00088 0.00256 0.00344 -2.97313 D80 0.16334 0.00008 0.00093 0.00152 0.00244 0.16578 D81 0.18757 -0.00009 -0.00106 -0.00213 -0.00318 0.18439 D82 -2.95571 -0.00011 -0.00101 -0.00317 -0.00418 -2.95989 D83 -3.13827 -0.00001 0.00034 -0.00084 -0.00050 -3.13877 D84 0.01629 0.00001 0.00055 -0.00064 -0.00009 0.01621 D85 0.00502 0.00002 0.00029 0.00021 0.00050 0.00552 D86 -3.12361 0.00003 0.00051 0.00041 0.00092 -3.12269 D87 3.13839 0.00001 -0.00025 0.00085 0.00060 3.13899 D88 -0.00027 -0.00000 -0.00046 0.00065 0.00018 -0.00009 D89 -0.00485 -0.00001 -0.00021 -0.00017 -0.00037 -0.00522 D90 3.13967 -0.00003 -0.00042 -0.00037 -0.00079 3.13888 D91 -0.00170 -0.00001 -0.00013 -0.00018 -0.00031 -0.00201 D92 -3.13896 0.00000 -0.00006 0.00015 0.00009 -3.13887 D93 3.12719 -0.00003 -0.00035 -0.00037 -0.00072 3.12646 D94 -0.01007 -0.00001 -0.00028 -0.00005 -0.00032 -0.01040 D95 -0.00185 -0.00000 -0.00011 0.00011 -0.00000 -0.00185 D96 3.14149 0.00001 -0.00009 0.00049 0.00040 -3.14130 D97 3.13543 -0.00001 -0.00018 -0.00022 -0.00040 3.13503 D98 -0.00442 -0.00000 -0.00017 0.00017 -0.00000 -0.00442 D99 0.00201 0.00001 0.00019 -0.00006 0.00012 0.00214 D100 -3.14157 0.00001 0.00017 0.00015 0.00032 -3.14125 D101 -3.14132 -0.00000 0.00017 -0.00045 -0.00028 3.14159 D102 -0.00172 0.00000 0.00015 -0.00023 -0.00008 -0.00180 D103 0.00136 -0.00000 -0.00003 0.00009 0.00007 0.00143 D104 3.14000 0.00001 0.00018 0.00030 0.00049 3.14049 D105 -3.13822 -0.00000 -0.00001 -0.00012 -0.00013 -3.13835 D106 0.00041 0.00001 0.00020 0.00009 0.00029 0.00070 Item Value Threshold Converged? Maximum Force 0.002127 0.000002 NO RMS Force 0.000412 0.000001 NO Maximum Displacement 0.121973 0.000006 NO RMS Displacement 0.023774 0.000004 NO Predicted change in Energy=-9.076094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187009 5.325753 7.763982 2 9 0 -0.106716 7.430917 1.288865 3 9 0 3.002924 10.135533 4.856671 4 8 0 2.689010 5.904700 5.064106 5 1 0 1.739095 5.732433 5.018022 6 7 0 4.842172 6.177775 1.554300 7 7 0 4.817133 8.198015 2.577306 8 7 0 4.682609 7.203065 3.481429 9 7 0 1.872081 7.707322 8.777322 10 7 0 -0.084218 9.174041 15.971126 11 6 0 4.913770 7.530799 1.442188 12 6 0 4.688289 6.011254 2.854788 13 6 0 4.402953 7.493657 4.862610 14 6 0 2.898091 7.295415 5.169460 15 6 0 2.052578 8.093908 4.122486 16 6 0 1.294128 7.397455 3.177967 17 6 0 0.620320 8.113141 2.197102 18 6 0 0.629024 9.511744 2.172739 19 6 0 1.416660 10.180779 3.089195 20 6 0 2.130871 9.483116 4.024700 21 6 0 2.542019 7.821830 6.499640 22 6 0 2.190826 7.097926 7.625739 23 6 0 1.771227 5.485412 9.392866 24 6 0 1.645411 6.830876 9.765867 25 6 0 1.279297 7.309269 11.106139 26 6 0 1.230353 6.441756 12.206440 27 6 0 0.878968 6.914323 13.462158 28 6 0 0.572861 8.271761 13.630839 29 6 0 0.623051 9.149484 12.538184 30 6 0 0.975135 8.666270 11.287646 31 6 0 0.210449 8.763063 14.923960 32 1 0 5.046367 8.040026 0.497550 33 1 0 4.578589 5.076693 3.383900 34 1 0 1.260691 6.315002 3.150051 35 1 0 -0.023796 10.023082 1.465308 36 1 0 2.552007 8.899113 6.625898 37 1 0 1.616781 4.608272 10.007607 38 1 0 1.478254 5.391361 12.095184 39 1 0 0.844211 6.241735 14.312602 40 1 0 0.385231 10.199059 12.675723 41 1 0 1.016599 9.334710 10.434453 42 1 0 4.698286 8.523473 5.050579 43 1 0 4.974399 6.820682 5.506304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.184708 0.000000 3 F 5.679098 5.451059 0.000000 4 O 2.806513 4.939420 4.247531 0.000000 5 H 2.811816 4.494272 4.583730 0.966507 0.000000 6 N 6.807054 5.111978 5.472873 4.126671 4.671701 7 N 6.486065 5.147116 3.498691 3.996545 4.637942 8 N 5.300243 5.272276 3.648561 2.857456 3.631549 9 N 2.607280 7.750421 4.748317 4.207706 4.248553 10 N 9.344785 14.785390 11.575233 11.719320 11.624956 11 C 7.229283 5.023820 4.700496 4.551049 5.108745 12 C 5.552161 5.240194 4.884431 2.981536 3.668115 13 C 4.245959 5.754365 2.989921 2.345844 3.197217 14 C 3.334179 4.909811 2.859212 1.410285 1.951696 15 C 4.576160 3.623744 2.368632 2.466642 2.544959 16 C 5.110843 2.352061 3.638008 2.780564 2.521131 17 C 6.419828 1.348668 4.103678 4.168501 3.857074 18 C 7.156244 2.377475 3.637033 5.061059 4.859125 19 C 6.783683 3.622651 2.375343 4.878935 4.859231 20 C 5.591873 4.086944 1.370511 3.767883 3.899718 21 C 2.820459 5.858394 2.874892 2.399531 2.684298 22 C 1.777561 6.748745 4.189784 2.869484 2.978056 23 C 1.688677 8.543213 6.611941 4.444805 4.381930 24 C 2.562472 8.676956 6.071557 4.904432 4.874154 25 C 3.991026 9.915376 7.072093 6.361310 6.305790 26 C 4.679326 11.043534 8.414576 7.309517 7.241223 27 C 6.058361 12.224054 9.430895 8.650021 8.569720 28 C 6.760506 12.389236 9.293270 9.136191 9.054772 29 C 6.313468 11.403210 8.101958 8.405870 8.335143 30 C 5.004388 10.132726 6.901312 7.021118 6.964138 31 C 8.184569 13.703686 10.537167 10.560787 10.471345 32 H 8.267057 5.248949 5.250595 5.565086 6.057863 33 H 4.996679 5.646559 5.499421 2.660676 3.341118 34 H 4.808850 2.564972 4.532592 2.423231 2.014342 35 H 8.162465 2.599485 4.546979 6.105057 5.842878 36 H 3.767938 6.140711 2.205045 3.380011 3.643343 37 H 2.423592 9.324926 7.681416 5.221935 5.116118 38 H 4.389300 11.110736 8.787939 7.153007 7.090176 39 H 6.747337 13.112442 10.451618 9.436713 9.351439 40 H 7.149875 11.728817 8.245843 9.038010 8.967947 41 H 4.957116 9.408934 5.974818 6.588061 6.544930 42 H 4.888198 6.199372 2.347465 3.300810 4.067895 43 H 3.886061 6.631509 3.911135 2.501513 3.448173 6 7 8 9 10 6 N 0.000000 7 N 2.264628 0.000000 8 N 2.188723 1.351096 0.000000 9 N 7.958204 6.881446 6.016629 0.000000 10 N 15.527131 14.295813 13.512954 7.597973 0.000000 11 C 1.359548 1.320230 2.078304 7.942746 15.452190 12 C 1.320106 2.208058 1.346523 6.773779 14.311476 13 C 3.587392 2.426990 1.438858 4.666469 12.097831 14 C 4.254169 3.349129 2.458146 3.773464 11.362191 15 C 4.248409 3.168783 2.849845 4.674347 12.088128 16 C 4.088096 3.662410 3.407591 5.637626 12.989266 17 C 4.688590 4.214854 4.356596 6.710505 13.832773 18 C 5.408183 4.407927 4.845021 6.958566 13.820935 19 C 5.487630 3.969458 4.437009 6.219340 13.008086 20 C 4.937541 3.310957 3.464844 5.080141 12.153981 21 C 5.696491 4.549985 3.751612 2.376923 9.921423 22 C 6.688699 5.796064 4.836873 1.341307 8.895592 23 C 8.447082 7.942771 6.809667 2.307802 7.766734 24 C 8.836043 7.975230 6.989796 1.340432 6.854727 25 C 10.257289 9.276160 8.350450 2.435822 5.385596 26 C 11.250912 10.424474 9.414004 3.711108 4.833874 27 C 12.571658 11.646330 10.684849 4.854154 3.511264 28 C 12.979006 11.840603 11.001939 5.056005 2.592837 29 C 12.135804 10.849640 10.114018 4.217107 3.505128 30 C 10.764972 9.531539 8.764894 2.832988 4.828565 31 C 14.383476 13.190174 12.384075 6.454206 1.162879 32 H 2.150905 2.098307 3.120313 8.873635 16.341372 33 H 2.151580 3.232669 2.131148 6.582886 14.034538 34 H 3.923297 4.064733 3.550773 5.829111 13.204653 35 H 6.202576 5.291691 5.845296 7.900799 14.530770 36 H 6.194485 4.691847 4.159775 2.551723 9.713833 37 H 9.182859 8.850869 7.663110 3.344084 7.700857 38 H 11.092549 10.469739 9.367334 4.065340 5.636747 39 H 13.370193 12.543058 11.531338 5.817541 3.494439 40 H 12.638082 11.208210 10.581989 4.859733 3.482919 41 H 10.171448 8.801755 8.144205 2.475141 5.647332 42 H 4.212715 2.497424 2.050842 4.747857 11.939595 43 H 4.006139 3.240495 2.081220 4.594570 11.859191 11 12 13 14 15 11 C 0.000000 12 C 2.086935 0.000000 13 C 3.458555 2.512028 0.000000 14 C 4.243928 3.195557 1.548569 0.000000 15 C 3.960746 3.590470 2.536207 1.564811 0.000000 16 C 4.016530 3.680533 3.537241 2.559131 1.397287 17 C 4.398037 4.625889 4.668727 3.832991 2.399758 18 C 4.776704 5.403356 5.054763 4.363613 2.799694 19 C 4.686662 5.305039 4.391307 3.853241 2.413942 20 C 4.269126 4.467986 3.134071 2.585563 1.394845 21 C 5.593543 4.601044 2.500128 1.474205 2.442220 22 C 6.770385 5.493646 3.561599 2.563695 3.644704 23 C 8.790476 7.178595 5.610904 4.731078 5.887301 24 C 8.969710 7.595649 5.664383 4.786644 5.797308 25 C 10.327169 9.021688 6.983758 6.153442 7.070008 26 C 11.429029 9.979782 8.068687 7.282113 8.291922 27 C 12.694067 11.306757 9.311622 8.543473 9.486740 28 C 12.959773 11.754569 9.599837 8.829206 9.624446 29 C 12.006312 10.960967 8.714577 7.931675 8.601265 30 C 10.664670 9.589041 7.376045 6.558141 7.268287 31 C 14.331709 13.163905 10.973570 10.223878 10.977843 32 H 1.081311 3.130608 4.445925 5.195794 4.701685 33 H 3.147258 1.079536 2.838863 3.306814 4.003726 34 H 4.211881 3.453674 3.767745 2.778543 2.176516 35 H 5.530964 6.342646 6.126643 5.449617 3.885053 36 H 5.858417 5.208137 2.917274 2.193817 2.676725 37 H 9.632119 7.909826 6.523741 5.680684 6.853775 38 H 11.395890 9.801710 8.079829 7.321682 8.437863 39 H 13.559887 12.087661 10.175180 9.430043 10.427327 40 H 12.402403 11.511072 9.192716 8.431465 8.964908 41 H 9.965082 9.054169 6.775123 5.951377 6.515655 42 H 3.748642 3.336591 1.087692 2.182421 2.836486 43 H 4.126134 2.787035 1.092606 2.156361 3.474636 16 17 18 19 20 16 C 0.000000 17 C 1.388639 0.000000 18 C 2.433735 1.398842 0.000000 19 C 2.787434 2.388538 1.381257 0.000000 20 C 2.401474 2.738377 2.384560 1.368211 0.000000 21 C 3.573631 4.721188 5.023688 4.296768 3.009027 22 C 4.547138 5.741711 6.164491 5.539273 4.319746 23 C 6.519855 7.746519 8.345431 7.868193 6.702849 24 C 6.621544 7.744754 8.116384 7.473428 6.342795 25 C 7.928676 8.969470 9.223849 8.516797 7.456377 26 C 9.079139 10.166244 10.510071 9.855920 8.775060 27 C 10.303900 11.331617 11.587064 10.888398 9.860607 28 C 10.514142 11.434935 11.525137 10.746284 9.806767 29 C 9.546393 10.392881 10.371775 9.538175 8.652412 30 C 8.214533 9.114266 9.160577 8.348850 7.399551 31 C 11.874662 12.750031 12.780038 11.980256 11.090553 32 H 4.655838 4.741700 4.948246 4.947143 4.798272 33 H 4.026913 5.128001 6.060994 6.011351 5.081191 34 H 1.083330 2.133423 3.401956 3.869401 3.399879 35 H 3.400593 2.144360 1.089999 2.176416 3.388899 36 H 3.965535 4.895242 4.889152 3.929370 2.699008 37 H 7.384284 8.618645 9.295422 8.885794 7.734571 38 H 9.141941 10.301270 10.777462 10.200499 9.071995 39 H 11.203491 12.261224 12.574400 11.908343 10.862917 40 H 9.943966 10.686806 10.528272 9.641873 8.854380 41 H 7.515755 8.336859 8.272695 7.404641 6.507577 42 H 4.045106 4.994047 5.081096 4.166865 2.926595 43 H 4.392973 5.619544 6.102193 5.458038 4.167656 21 22 23 24 25 21 C 0.000000 22 C 1.384005 0.000000 23 C 3.797858 2.428786 0.000000 24 C 3.529041 2.224621 1.401867 0.000000 25 C 4.803854 3.603988 2.550246 1.469432 0.000000 26 C 6.016031 4.726086 3.020486 2.506010 1.402012 27 C 7.215674 5.984853 4.404208 3.775840 2.422204 28 C 7.411748 6.329054 5.211548 4.261986 2.792768 29 C 6.473725 5.549677 4.963542 3.755916 2.422354 30 C 5.108151 4.164994 3.787058 2.476642 1.402466 31 C 8.791547 7.743294 6.616043 5.691958 4.222761 32 H 6.507262 7.736455 9.817293 9.946368 11.281266 33 H 4.625065 5.270672 6.644998 7.239487 8.689228 34 H 3.889998 4.637878 6.318355 6.647041 8.017995 35 H 6.064109 7.170215 9.309067 9.048519 10.099923 36 H 1.084703 2.091508 4.463080 3.867677 4.921377 37 H 4.846530 3.493022 1.082190 2.235895 2.935312 38 H 6.192648 4.836948 2.719780 2.743331 2.167065 39 H 8.149946 6.874632 5.063120 4.654225 3.407394 40 H 6.960385 6.195122 5.909027 4.626011 3.407907 41 H 4.483131 3.777682 4.058504 2.666758 2.150019 42 H 2.691016 3.866651 6.054168 5.866760 7.059290 43 H 2.811670 3.509580 5.210434 5.406121 6.726861 26 27 28 29 30 26 C 0.000000 27 C 1.386946 0.000000 28 C 2.410420 1.401710 0.000000 29 C 2.794755 2.432111 1.402430 0.000000 30 C 2.420285 2.794112 2.409982 1.386110 0.000000 31 C 3.716663 2.449820 1.429994 2.451834 3.717108 32 H 12.418314 13.664387 13.876211 12.875305 11.549601 33 H 9.534741 10.891986 11.456616 10.771945 9.398890 34 H 9.057327 10.336559 10.684051 9.827407 8.475286 35 H 11.391694 12.425931 12.305416 11.126103 9.965798 36 H 6.239216 7.312517 7.306147 6.224041 4.926727 37 H 2.888920 4.218550 5.257255 5.292818 4.303203 38 H 1.084972 2.132411 3.387430 3.879576 3.410319 39 H 2.150589 1.084822 2.158573 3.413572 3.878900 40 H 3.879662 3.413465 2.159149 1.084935 2.150392 41 H 3.399236 3.878686 3.397594 2.148225 1.084652 42 H 8.219881 9.377164 9.523831 8.547728 7.265209 43 H 7.684614 8.948572 9.353462 8.590977 7.268028 31 32 33 34 35 31 C 0.000000 32 H 15.232537 0.000000 33 H 12.878002 4.163073 0.000000 34 H 12.071493 4.933843 3.549160 0.000000 35 H 13.519535 5.529523 7.023510 4.270611 0.000000 36 H 8.623180 6.672069 5.406336 4.519584 5.876202 37 H 6.588670 10.676150 7.270847 7.075720 10.246099 38 H 4.580139 12.419822 9.251895 8.995325 11.692017 39 H 2.670675 14.551550 11.607731 11.170558 13.420319 40 H 2.673425 13.217243 11.408806 10.324281 11.219255 41 H 4.596992 10.800799 8.973782 7.889280 9.055486 42 H 10.848121 4.591835 3.830461 4.506263 6.115639 43 H 10.731277 5.155540 2.775384 4.427106 7.181014 36 37 38 39 40 36 H 0.000000 37 H 5.542736 0.000000 38 H 6.585618 2.233919 0.000000 39 H 8.310454 4.668837 2.458065 0.000000 40 H 6.556307 6.316048 4.964442 4.307023 0.000000 41 H 4.129445 4.783475 4.303621 4.963492 2.483751 42 H 2.688726 7.028272 8.354951 10.288114 8.919241 43 H 3.382507 6.035735 7.594692 9.743948 9.158301 41 42 43 41 H 0.000000 42 H 6.572596 0.000000 43 H 6.802292 1.784215 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3377587 0.0579398 0.0550180 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.8030174167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2814.7582618551 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.041107 0.020122 -0.010504 Rot= 0.999999 -0.000366 0.000070 0.001467 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3298 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3364 2664. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58529206 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000594120 -0.000279243 -0.000609434 2 9 0.000369682 0.000372130 0.000366285 3 9 -0.000074241 0.000240173 0.000199028 4 8 0.000188355 -0.000501659 0.000629597 5 1 -0.000324333 0.000029559 -0.000005225 6 7 0.000194256 0.000433990 0.000625611 7 7 0.000160362 -0.000376024 -0.000294364 8 7 -0.000361618 -0.000170133 0.000990900 9 7 0.000198574 -0.000102174 0.000096735 10 7 0.000022793 -0.000460342 0.000018184 11 6 -0.000223366 0.000393099 -0.000802542 12 6 0.000006588 -0.000279633 -0.000301271 13 6 0.000328501 -0.000222315 -0.000187720 14 6 0.000387215 0.000899917 -0.000707288 15 6 -0.000123482 -0.000786079 -0.000011054 16 6 -0.000113163 0.000165081 0.000308923 17 6 -0.000367688 -0.000496955 -0.000180402 18 6 0.000136504 0.000670744 0.000066355 19 6 -0.000040968 -0.001067842 -0.000076020 20 6 -0.000051065 0.000727681 -0.000402799 21 6 -0.000339368 0.000010231 0.000531667 22 6 -0.000457308 0.000405612 0.000031835 23 6 -0.000489155 0.000174599 0.000276211 24 6 0.000300469 -0.000102566 -0.000424903 25 6 0.000130205 -0.000198487 -0.000025421 26 6 -0.000101854 0.000158128 0.000184287 27 6 0.000110972 -0.000081989 -0.000445139 28 6 -0.000062624 -0.000306695 0.000379636 29 6 0.000068318 -0.000196468 -0.000191347 30 6 -0.000119674 0.000257392 0.000241983 31 6 -0.000017507 0.000905162 -0.000214405 32 1 0.000047957 0.000043351 -0.000075870 33 1 -0.000022320 -0.000045416 0.000006933 34 1 0.000083626 -0.000089862 -0.000188302 35 1 0.000030483 0.000049014 0.000004013 36 1 -0.000024933 -0.000035271 0.000070679 37 1 -0.000065737 0.000052585 0.000027696 38 1 0.000040028 -0.000083501 -0.000034528 39 1 -0.000008985 -0.000027204 0.000061734 40 1 -0.000025940 0.000070749 0.000047620 41 1 0.000033094 -0.000021204 -0.000034328 42 1 -0.000084499 -0.000042214 0.000078051 43 1 0.000067726 -0.000085919 -0.000031602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067842 RMS 0.000326622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062706 RMS 0.000215697 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= -4.97D-05 DEPred=-9.08D-05 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 6.5559D-01 3.2072D-01 Trust test= 5.48D-01 RLast= 1.07D-01 DXMaxT set to 3.90D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00271 0.00865 0.01146 0.01166 0.01202 Eigenvalues --- 0.01383 0.01451 0.01567 0.01583 0.01689 Eigenvalues --- 0.01739 0.01790 0.01830 0.01880 0.02030 Eigenvalues --- 0.02063 0.02064 0.02103 0.02124 0.02132 Eigenvalues --- 0.02161 0.02166 0.02166 0.02187 0.02197 Eigenvalues --- 0.02198 0.02201 0.02222 0.02245 0.02264 Eigenvalues --- 0.02296 0.02354 0.02446 0.02494 0.02522 Eigenvalues --- 0.02627 0.03331 0.04505 0.05506 0.06725 Eigenvalues --- 0.07037 0.07820 0.09224 0.11947 0.12752 Eigenvalues --- 0.15983 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16082 Eigenvalues --- 0.16213 0.17081 0.19428 0.22001 0.22041 Eigenvalues --- 0.22973 0.23104 0.23476 0.23581 0.23696 Eigenvalues --- 0.23797 0.24012 0.24754 0.24878 0.24946 Eigenvalues --- 0.24967 0.24997 0.24999 0.25000 0.25978 Eigenvalues --- 0.27030 0.27535 0.28087 0.28691 0.34304 Eigenvalues --- 0.34397 0.34851 0.34894 0.35015 0.35250 Eigenvalues --- 0.35300 0.35313 0.35377 0.35524 0.35542 Eigenvalues --- 0.35731 0.35767 0.35840 0.35959 0.37134 Eigenvalues --- 0.40126 0.40988 0.41546 0.42305 0.42480 Eigenvalues --- 0.43598 0.43637 0.44315 0.45325 0.45455 Eigenvalues --- 0.46005 0.46517 0.46636 0.46750 0.48040 Eigenvalues --- 0.48582 0.49124 0.51427 0.52022 0.52187 Eigenvalues --- 0.53433 0.53893 0.54281 0.55746 0.56841 Eigenvalues --- 0.59623 0.63289 1.26178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.64302042D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63519 0.36481 Iteration 1 RMS(Cart)= 0.01191706 RMS(Int)= 0.00005942 Iteration 2 RMS(Cart)= 0.00008254 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 0.00013 -0.00008 0.00071 0.00064 3.35974 R2 3.19114 0.00033 0.00007 0.00084 0.00092 3.19205 R3 2.54861 -0.00063 -0.00009 -0.00075 -0.00084 2.54777 R4 2.58989 0.00019 -0.00099 0.00134 0.00035 2.59024 R5 1.82643 0.00031 -0.00049 0.00122 0.00073 1.82717 R6 2.66505 0.00044 0.00045 0.00011 0.00056 2.66562 R7 2.56917 -0.00006 0.00025 -0.00047 -0.00022 2.56895 R8 2.49464 0.00004 -0.00008 0.00015 0.00006 2.49470 R9 2.55320 0.00051 0.00002 0.00067 0.00069 2.55389 R10 2.49487 -0.00005 -0.00014 0.00015 0.00001 2.49489 R11 2.54456 0.00013 0.00001 0.00016 0.00017 2.54473 R12 2.71905 -0.00018 0.00009 -0.00046 -0.00038 2.71867 R13 2.53470 -0.00035 -0.00043 0.00013 -0.00031 2.53440 R14 2.53305 -0.00033 0.00048 -0.00096 -0.00047 2.53258 R15 2.19752 -0.00015 0.00008 -0.00020 -0.00012 2.19740 R16 2.04338 0.00009 -0.00012 0.00037 0.00025 2.04363 R17 2.04003 0.00005 -0.00016 0.00036 0.00020 2.04023 R18 2.92637 0.00007 0.00008 -0.00009 -0.00001 2.92636 R19 2.05544 -0.00005 -0.00025 0.00039 0.00014 2.05558 R20 2.06473 0.00007 -0.00019 0.00044 0.00024 2.06497 R21 2.95706 -0.00009 0.00230 -0.00376 -0.00146 2.95560 R22 2.78584 0.00010 -0.00085 0.00153 0.00067 2.78652 R23 2.64049 -0.00004 -0.00013 0.00012 -0.00000 2.64049 R24 2.63587 0.00050 0.00099 -0.00088 0.00010 2.63598 R25 2.62415 0.00006 -0.00004 0.00020 0.00016 2.62431 R26 2.04720 0.00009 -0.00010 0.00035 0.00025 2.04744 R27 2.64343 0.00013 0.00059 -0.00058 0.00001 2.64344 R28 2.61020 -0.00062 -0.00051 -0.00032 -0.00084 2.60936 R29 2.05980 0.00000 -0.00009 0.00012 0.00003 2.05983 R30 2.58554 -0.00050 -0.00033 -0.00026 -0.00059 2.58495 R31 2.61539 -0.00063 -0.00003 -0.00055 -0.00058 2.61481 R32 2.04979 -0.00003 -0.00009 0.00006 -0.00003 2.04976 R33 2.64914 -0.00014 -0.00033 0.00005 -0.00028 2.64886 R34 2.04504 -0.00002 -0.00011 0.00014 0.00003 2.04507 R35 2.77682 -0.00002 0.00011 -0.00019 -0.00008 2.77674 R36 2.64942 -0.00007 0.00016 -0.00034 -0.00019 2.64923 R37 2.65028 0.00017 0.00019 -0.00005 0.00014 2.65041 R38 2.62095 -0.00019 -0.00013 -0.00006 -0.00019 2.62075 R39 2.05030 0.00009 -0.00016 0.00044 0.00028 2.05058 R40 2.64885 0.00013 0.00020 -0.00012 0.00008 2.64893 R41 2.05002 0.00007 -0.00010 0.00029 0.00019 2.05020 R42 2.65021 -0.00003 0.00009 -0.00019 -0.00010 2.65011 R43 2.70230 -0.00003 -0.00022 0.00029 0.00007 2.70237 R44 2.61937 -0.00018 -0.00017 0.00003 -0.00014 2.61923 R45 2.05023 0.00008 -0.00008 0.00028 0.00020 2.05043 R46 2.04970 0.00002 -0.00011 0.00020 0.00009 2.04979 A1 1.55208 -0.00036 -0.00044 -0.00006 -0.00048 1.55160 A2 1.90184 -0.00016 0.00091 -0.00227 -0.00137 1.90048 A3 1.78535 0.00061 -0.00039 0.00228 0.00188 1.78723 A4 1.78286 0.00054 -0.00054 0.00257 0.00203 1.78489 A5 1.91766 -0.00038 0.00035 -0.00152 -0.00117 1.91649 A6 2.10945 -0.00014 -0.00023 0.00003 -0.00021 2.10924 A7 2.24759 0.00053 -0.00017 0.00159 0.00142 2.24901 A8 1.95658 -0.00022 -0.00064 0.00041 -0.00021 1.95637 A9 2.01329 -0.00062 0.00057 -0.00290 -0.00233 2.01096 A10 2.14978 0.00031 -0.00025 0.00137 0.00111 2.15089 A11 2.12010 0.00031 -0.00033 0.00152 0.00120 2.12129 A12 1.92549 -0.00015 0.00001 -0.00043 -0.00041 1.92508 A13 2.21917 0.00006 0.00012 -0.00001 0.00010 2.21928 A14 2.13852 0.00009 -0.00013 0.00044 0.00031 2.13883 A15 1.93181 -0.00011 0.00002 -0.00029 -0.00027 1.93155 A16 1.88003 0.00003 0.00022 -0.00070 -0.00047 1.87955 A17 1.91715 0.00005 -0.00013 0.00087 0.00075 1.91790 A18 1.92924 -0.00009 0.00051 -0.00177 -0.00126 1.92799 A19 1.88879 0.00012 -0.00011 0.00091 0.00079 1.88959 A20 1.91701 -0.00000 -0.00052 0.00099 0.00046 1.91747 A21 1.82917 0.00005 -0.00080 0.00129 0.00049 1.82966 A22 1.95316 0.00011 0.00027 -0.00079 -0.00051 1.95264 A23 1.96462 -0.00046 -0.00159 -0.00049 -0.00208 1.96254 A24 1.90411 -0.00000 0.00106 -0.00080 0.00026 1.90437 A25 1.94744 0.00026 0.00044 0.00094 0.00138 1.94882 A26 1.86605 0.00006 0.00067 -0.00016 0.00051 1.86657 A27 2.08429 0.00005 -0.00144 0.00208 0.00065 2.08494 A28 2.12327 0.00012 0.00154 -0.00229 -0.00076 2.12251 A29 2.07088 -0.00017 0.00001 -0.00004 -0.00003 2.07085 A30 2.07598 0.00001 0.00055 -0.00061 -0.00005 2.07593 A31 2.13199 0.00009 -0.00054 0.00086 0.00032 2.13231 A32 2.07349 -0.00011 0.00005 -0.00053 -0.00049 2.07301 A33 2.06752 0.00005 -0.00008 0.00034 0.00025 2.06777 A34 2.09138 -0.00011 0.00035 -0.00076 -0.00041 2.09098 A35 2.12302 0.00006 -0.00026 0.00052 0.00026 2.12328 A36 2.06721 -0.00025 -0.00078 0.00001 -0.00077 2.06644 A37 2.06760 0.00018 0.00039 0.00024 0.00062 2.06822 A38 2.14709 0.00007 0.00040 -0.00026 0.00014 2.14723 A39 2.09941 0.00055 0.00168 -0.00041 0.00127 2.10068 A40 2.05700 0.00029 0.00174 -0.00166 0.00008 2.05708 A41 2.09958 -0.00009 -0.00056 0.00117 0.00061 2.10019 A42 2.12525 -0.00019 -0.00124 0.00066 -0.00058 2.12468 A43 2.22519 -0.00106 -0.00134 -0.00038 -0.00172 2.22347 A44 2.04591 0.00061 0.00112 -0.00007 0.00105 2.04696 A45 2.01208 0.00045 0.00022 0.00045 0.00067 2.01275 A46 1.96673 0.00037 0.00075 -0.00039 0.00037 1.96710 A47 2.19603 -0.00070 -0.00109 0.00020 -0.00089 2.19514 A48 2.11908 0.00032 0.00024 0.00023 0.00047 2.11955 A49 1.94926 -0.00000 0.00022 -0.00035 -0.00011 1.94915 A50 2.10185 0.00007 -0.00052 0.00110 0.00058 2.10244 A51 2.23186 -0.00006 0.00037 -0.00080 -0.00043 2.23144 A52 2.00000 0.00021 0.00011 0.00037 0.00048 2.00048 A53 2.09661 -0.00017 -0.00018 -0.00024 -0.00042 2.09619 A54 2.18648 -0.00004 0.00004 -0.00010 -0.00006 2.18641 A55 2.12125 0.00004 -0.00027 0.00053 0.00026 2.12151 A56 2.07955 -0.00001 0.00013 -0.00019 -0.00005 2.07950 A57 2.08239 -0.00003 0.00013 -0.00034 -0.00021 2.08218 A58 2.10431 -0.00001 -0.00009 0.00014 0.00005 2.10436 A59 2.10667 -0.00002 0.00016 -0.00040 -0.00024 2.10643 A60 2.07213 0.00003 -0.00007 0.00026 0.00019 2.07232 A61 2.08776 0.00009 -0.00016 0.00049 0.00033 2.08810 A62 2.10208 -0.00002 -0.00017 0.00026 0.00008 2.10217 A63 2.09333 -0.00006 0.00033 -0.00075 -0.00042 2.09291 A64 2.09962 -0.00010 0.00034 -0.00085 -0.00051 2.09911 A65 2.09080 0.00023 -0.00006 0.00064 0.00058 2.09138 A66 2.09276 -0.00013 -0.00027 0.00021 -0.00007 2.09270 A67 2.08727 0.00004 -0.00026 0.00058 0.00032 2.08759 A68 2.09306 -0.00006 0.00035 -0.00080 -0.00045 2.09261 A69 2.10285 0.00002 -0.00008 0.00022 0.00013 2.10298 A70 2.10501 0.00001 0.00004 -0.00003 0.00001 2.10502 A71 2.07853 -0.00005 0.00023 -0.00061 -0.00038 2.07815 A72 2.09965 0.00004 -0.00027 0.00064 0.00037 2.10001 A73 3.15207 -0.00094 -0.00563 -0.02150 -0.02713 3.12494 A74 3.14311 -0.00011 -0.00115 -0.00179 -0.00293 3.14017 D1 -0.01257 0.00025 0.00584 -0.00172 0.00412 -0.00845 D2 3.07378 0.00016 0.00393 -0.00092 0.00301 3.07679 D3 0.00561 -0.00025 -0.00618 0.00220 -0.00399 0.00162 D4 3.12700 -0.00009 -0.00175 0.00001 -0.00174 3.12526 D5 -2.88950 -0.00000 -0.00414 0.00664 0.00249 -2.88701 D6 -0.82825 0.00008 -0.00322 0.00605 0.00284 -0.82541 D7 1.27395 -0.00009 -0.00328 0.00494 0.00166 1.27561 D8 0.00189 0.00015 0.00160 0.00037 0.00196 0.00385 D9 3.13731 -0.00003 -0.00005 -0.00066 -0.00070 3.13661 D10 -0.01025 -0.00010 -0.00117 -0.00006 -0.00123 -0.01148 D11 3.13084 -0.00006 0.00061 -0.00194 -0.00133 3.12951 D12 -0.01304 0.00006 0.00050 0.00044 0.00093 -0.01211 D13 -3.02677 -0.00002 0.00096 -0.00040 0.00056 -3.02621 D14 0.00692 -0.00013 -0.00132 -0.00050 -0.00182 0.00509 D15 -3.12862 0.00004 0.00029 0.00050 0.00079 -3.12783 D16 0.01545 0.00002 0.00047 -0.00027 0.00019 0.01564 D17 -3.12567 -0.00002 -0.00121 0.00151 0.00029 -3.12538 D18 3.01617 0.00003 -0.00004 0.00047 0.00043 3.01660 D19 -0.12494 -0.00001 -0.00172 0.00225 0.00052 -0.12442 D20 1.74909 -0.00011 -0.00033 -0.00185 -0.00218 1.74692 D21 -0.36188 0.00005 -0.00111 0.00093 -0.00018 -0.36206 D22 -2.44940 0.00000 -0.00054 -0.00034 -0.00088 -2.45028 D23 -1.23806 -0.00012 0.00019 -0.00257 -0.00238 -1.24045 D24 2.93415 0.00004 -0.00060 0.00021 -0.00039 2.93376 D25 0.84663 -0.00001 -0.00002 -0.00106 -0.00109 0.84554 D26 0.01620 -0.00017 -0.00379 0.00072 -0.00306 0.01314 D27 -3.07291 -0.00005 -0.00191 -0.00004 -0.00195 -3.07487 D28 -0.01210 -0.00002 -0.00103 0.00100 -0.00003 -0.01213 D29 -3.13940 0.00003 0.00114 -0.00078 0.00037 -3.13903 D30 1.19459 0.00033 0.01178 0.00235 0.01413 1.20872 D31 -0.89969 0.00017 0.01137 0.00296 0.01433 -0.88536 D32 -2.95761 -0.00006 0.00960 0.00309 0.01270 -2.94492 D33 -3.00706 0.00023 0.01240 0.00016 0.01257 -2.99449 D34 1.18184 0.00007 0.01199 0.00077 0.01276 1.19461 D35 -0.87608 -0.00016 0.01022 0.00091 0.01113 -0.86495 D36 -0.90710 0.00025 0.01200 0.00088 0.01287 -0.89422 D37 -3.00138 0.00009 0.01159 0.00149 0.01307 -2.98830 D38 1.22389 -0.00014 0.00982 0.00162 0.01144 1.23533 D39 -0.07656 -0.00026 -0.00282 0.00070 -0.00212 -0.07868 D40 -3.11216 -0.00026 -0.00408 0.00349 -0.00059 -3.11275 D41 1.93947 -0.00014 -0.00299 0.00134 -0.00165 1.93782 D42 -1.09613 -0.00014 -0.00425 0.00413 -0.00013 -1.09625 D43 -2.23525 0.00021 -0.00147 0.00192 0.00045 -2.23480 D44 1.01233 0.00021 -0.00273 0.00471 0.00198 1.01431 D45 0.13314 -0.00005 -0.00162 0.00051 -0.00112 0.13203 D46 -3.00853 -0.00003 -0.00167 0.00087 -0.00079 -3.00933 D47 -1.91778 0.00002 0.00014 -0.00144 -0.00130 -1.91908 D48 1.22372 0.00004 0.00010 -0.00107 -0.00097 1.22275 D49 2.28475 -0.00016 -0.00182 -0.00091 -0.00272 2.28203 D50 -0.85693 -0.00015 -0.00186 -0.00054 -0.00240 -0.85933 D51 -3.06575 0.00002 -0.00130 0.00329 0.00199 -3.06376 D52 0.01211 -0.00009 -0.00011 -0.00188 -0.00200 0.01011 D53 -0.02696 0.00004 0.00002 0.00044 0.00046 -0.02650 D54 3.05090 -0.00008 0.00121 -0.00473 -0.00353 3.04738 D55 0.02826 -0.00016 0.00214 -0.00690 -0.00476 0.02350 D56 3.11409 -0.00004 0.00109 -0.00329 -0.00220 3.11189 D57 -3.00813 -0.00018 0.00097 -0.00426 -0.00329 -3.01141 D58 0.07770 -0.00006 -0.00008 -0.00065 -0.00073 0.07698 D59 3.13939 -0.00007 -0.00064 -0.00118 -0.00181 3.13757 D60 -0.05635 0.00001 -0.00037 0.00088 0.00051 -0.05584 D61 0.05937 0.00003 -0.00176 0.00377 0.00201 0.06137 D62 -3.13637 0.00011 -0.00150 0.00583 0.00433 -3.13203 D63 -3.10636 0.00004 0.00092 0.00015 0.00107 -3.10529 D64 0.08815 0.00005 0.00075 0.00047 0.00122 0.08937 D65 0.09010 -0.00005 0.00066 -0.00197 -0.00131 0.08879 D66 -2.99858 -0.00004 0.00049 -0.00165 -0.00115 -2.99973 D67 -0.03940 0.00004 -0.00068 0.00175 0.00107 -0.03833 D68 3.04671 0.00004 -0.00050 0.00143 0.00092 3.04764 D69 3.04046 0.00015 -0.00059 0.00314 0.00254 3.04299 D70 -0.04404 0.00001 0.00041 -0.00047 -0.00006 -0.04410 D71 0.07401 -0.00002 0.00134 -0.00259 -0.00124 0.07277 D72 -3.12731 -0.00011 -0.00071 -0.00174 -0.00245 -3.12976 D73 -3.06749 -0.00003 0.00139 -0.00295 -0.00156 -3.06905 D74 0.01437 -0.00012 -0.00067 -0.00210 -0.00277 0.01160 D75 0.00231 0.00022 0.00559 -0.00235 0.00325 0.00556 D76 3.12876 0.00016 0.00329 -0.00047 0.00282 3.13158 D77 -3.11722 0.00003 0.00076 0.00001 0.00077 -3.11644 D78 0.00923 -0.00002 -0.00154 0.00189 0.00035 0.00958 D79 -2.97313 -0.00004 -0.00126 0.00055 -0.00071 -2.97384 D80 0.16578 -0.00003 -0.00089 0.00032 -0.00057 0.16521 D81 0.18439 0.00001 0.00116 -0.00143 -0.00027 0.18412 D82 -2.95989 0.00003 0.00153 -0.00166 -0.00013 -2.96002 D83 -3.13877 0.00001 0.00018 0.00005 0.00023 -3.13854 D84 0.01621 0.00001 0.00003 0.00045 0.00048 0.01669 D85 0.00552 -0.00000 -0.00018 0.00028 0.00010 0.00561 D86 -3.12269 0.00000 -0.00033 0.00068 0.00035 -3.12234 D87 3.13899 -0.00001 -0.00022 -0.00003 -0.00025 3.13874 D88 -0.00009 -0.00002 -0.00007 -0.00045 -0.00052 -0.00061 D89 -0.00522 -0.00000 0.00014 -0.00026 -0.00012 -0.00534 D90 3.13888 -0.00001 0.00029 -0.00068 -0.00039 3.13849 D91 -0.00201 0.00000 0.00011 -0.00014 -0.00002 -0.00203 D92 -3.13887 0.00000 -0.00003 0.00006 0.00003 -3.13884 D93 3.12646 -0.00000 0.00026 -0.00054 -0.00027 3.12619 D94 -0.01040 -0.00000 0.00012 -0.00034 -0.00022 -0.01062 D95 -0.00185 -0.00000 0.00000 -0.00004 -0.00003 -0.00189 D96 -3.14130 -0.00000 -0.00014 0.00017 0.00003 -3.14127 D97 3.13503 0.00000 0.00015 -0.00023 -0.00008 3.13495 D98 -0.00442 0.00000 0.00000 -0.00002 -0.00002 -0.00444 D99 0.00214 -0.00000 -0.00005 0.00006 0.00001 0.00215 D100 -3.14125 0.00000 -0.00012 0.00023 0.00011 -3.14115 D101 3.14159 -0.00000 0.00010 -0.00015 -0.00005 3.14154 D102 -0.00180 0.00000 0.00003 0.00002 0.00005 -0.00176 D103 0.00143 0.00000 -0.00002 0.00009 0.00006 0.00150 D104 3.14049 0.00001 -0.00018 0.00051 0.00033 3.14082 D105 -3.13835 0.00000 0.00005 -0.00008 -0.00003 -3.13838 D106 0.00070 0.00001 -0.00011 0.00034 0.00024 0.00094 Item Value Threshold Converged? Maximum Force 0.001063 0.000002 NO RMS Force 0.000216 0.000001 NO Maximum Displacement 0.065504 0.000006 NO RMS Displacement 0.011914 0.000004 NO Predicted change in Energy=-3.329813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182426 5.326622 7.765187 2 9 0 -0.100249 7.415696 1.289397 3 9 0 3.005551 10.129404 4.853552 4 8 0 2.688668 5.900238 5.073808 5 1 0 1.737868 5.730932 5.026883 6 7 0 4.832808 6.202426 1.541925 7 7 0 4.814034 8.210742 2.584451 8 7 0 4.680133 7.207488 3.479995 9 7 0 1.874662 7.709122 8.779774 10 7 0 -0.080507 9.152617 15.983141 11 6 0 4.905242 7.556206 1.441521 12 6 0 4.681953 6.022158 2.840968 13 6 0 4.405409 7.486140 4.864416 14 6 0 2.900466 7.291297 5.173017 15 6 0 2.055491 8.085780 4.123717 16 6 0 1.296736 7.386857 3.181270 17 6 0 0.625248 8.099859 2.196747 18 6 0 0.636887 9.498320 2.166072 19 6 0 1.424065 10.168737 3.081245 20 6 0 2.135969 9.474533 4.020615 21 6 0 2.544314 7.821636 6.502011 22 6 0 2.190793 7.099194 7.627941 23 6 0 1.761514 5.487187 9.393168 24 6 0 1.642811 6.832913 9.766987 25 6 0 1.278035 7.312254 11.107237 26 6 0 1.222802 6.444437 12.206876 27 6 0 0.872529 6.918133 13.462366 28 6 0 0.573802 8.277137 13.632013 29 6 0 0.630446 9.155060 12.539901 30 6 0 0.981362 8.670886 11.289490 31 6 0 0.212528 8.769979 14.924908 32 1 0 5.036536 8.074689 0.501596 33 1 0 4.571791 5.082109 3.360393 34 1 0 1.263975 6.304206 3.155206 35 1 0 -0.013296 10.008399 1.455288 36 1 0 2.556035 8.899049 6.626860 37 1 0 1.601202 4.610727 10.007405 38 1 0 1.465213 5.392666 12.095079 39 1 0 0.832907 6.245216 14.312463 40 1 0 0.398416 10.205948 12.678155 41 1 0 1.028088 9.339544 10.436675 42 1 0 4.703909 8.513639 5.060334 43 1 0 4.976426 6.805820 5.500947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177095 0.000000 3 F 5.676431 5.451000 0.000000 4 O 2.798006 4.939275 4.246737 0.000000 5 H 2.803464 4.492872 4.580788 0.966896 0.000000 6 N 6.820598 5.086339 5.452238 4.142808 4.684645 7 N 6.487182 5.143874 3.478606 4.006558 4.645183 8 N 5.304628 5.262520 3.637097 2.866195 3.637307 9 N 2.607760 7.751911 4.748884 4.203433 4.244543 10 N 9.343119 14.796060 11.590756 11.715795 11.621274 11 C 7.236956 5.009773 4.676765 4.566064 5.120421 12 C 5.565909 5.217161 4.871375 2.995601 3.678407 13 C 4.244956 5.752101 2.991081 2.346514 3.197331 14 C 3.330898 4.909406 2.857963 1.410584 1.951340 15 C 4.570489 3.623478 2.368897 2.465802 2.542026 16 C 5.103069 2.351931 3.638426 2.780146 2.518525 17 C 6.412736 1.348224 4.104085 4.168156 3.854790 18 C 7.151353 2.376816 3.637497 5.060725 4.856913 19 C 6.779418 3.621255 2.375651 4.877460 4.855727 20 C 5.588305 4.086445 1.370698 3.766999 3.896871 21 C 2.819871 5.859167 2.873318 2.398410 2.682797 22 C 1.777897 6.747309 4.188465 2.865130 2.973682 23 C 1.689162 8.535596 6.611045 4.437014 4.373147 24 C 2.562674 8.674527 6.071718 4.897921 4.867441 25 C 3.991235 9.914653 7.073134 6.354993 6.299423 26 C 4.679635 11.040160 8.415970 7.302436 7.233718 27 C 6.058596 12.221908 9.432589 8.643053 8.562455 28 C 6.761128 12.390988 9.295465 9.130453 9.049114 29 C 6.313753 11.407592 8.103730 8.400756 8.330455 30 C 5.004734 10.136431 6.902601 7.016130 6.959588 31 C 8.185280 13.706169 10.539508 10.555134 10.465819 32 H 8.273909 5.238460 5.223626 5.580846 6.070636 33 H 5.017077 5.618060 5.491614 2.674187 3.351012 34 H 4.801162 2.564714 4.533167 2.423629 2.014049 35 H 8.158129 2.599460 4.547118 6.105022 5.841198 36 H 3.767971 6.143671 2.204646 3.379708 3.642291 37 H 2.424431 9.314851 7.680507 5.214000 5.106774 38 H 4.389387 11.104327 8.789144 7.145118 7.081537 39 H 6.747728 13.108815 10.453626 9.429507 9.343738 40 H 7.150368 11.736183 8.247874 9.033853 8.964478 41 H 4.957105 9.415255 5.975409 6.583821 6.541538 42 H 4.881719 6.205270 2.353270 3.300188 4.067183 43 H 3.888605 6.624329 3.917867 2.497271 3.445052 6 7 8 9 10 6 N 0.000000 7 N 2.262862 0.000000 8 N 2.188510 1.351460 0.000000 9 N 7.962865 6.875577 6.017471 0.000000 10 N 15.536828 14.295753 13.519463 7.602293 0.000000 11 C 1.359429 1.320237 2.080301 7.940892 15.455256 12 C 1.320139 2.207520 1.346613 6.782046 14.324717 13 C 3.587414 2.426986 1.438659 4.667380 12.104819 14 C 4.254928 3.347804 2.457755 3.773003 11.367036 15 C 4.233930 3.161411 2.841570 4.674766 12.097378 16 C 4.073590 3.661470 3.401291 5.637473 12.996253 17 C 4.661825 4.208152 4.345704 6.711927 13.844532 18 C 5.371986 4.391065 4.829300 6.962354 13.839999 19 C 5.451666 3.946193 4.419273 6.223020 13.029012 20 C 4.911571 3.291165 3.450294 5.082771 12.170392 21 C 5.697500 4.544261 3.751197 2.376825 9.927387 22 C 6.695075 5.792557 4.838801 1.341146 8.898580 23 C 8.460877 7.943189 6.814939 2.307824 7.762485 24 C 8.844504 7.971442 6.992275 1.340182 6.855029 25 C 10.264664 9.270839 8.352249 2.435272 5.385816 26 C 11.261967 10.421508 9.417740 3.710711 4.826286 27 C 12.581453 11.641964 10.687811 4.853514 3.500786 28 C 12.985137 11.833537 11.003162 5.055601 2.592757 29 C 12.138097 10.839979 10.113106 4.216321 3.515872 30 C 10.767634 9.522542 8.764168 2.832251 4.836320 31 C 14.389009 13.182317 12.384947 6.453742 1.162814 32 H 2.151548 2.099119 3.122486 8.869009 16.340878 33 H 2.151759 3.232508 2.131497 6.598893 14.055130 34 H 3.917857 4.069835 3.548456 5.829451 13.208974 35 H 6.162602 5.273490 5.828620 7.905642 14.553192 36 H 6.189672 4.681175 4.156432 2.552495 9.723972 37 H 9.200062 8.853397 7.670076 3.343936 7.691965 38 H 11.107001 10.469393 9.372778 4.065079 5.625256 39 H 13.382365 12.540292 11.535575 5.817123 3.475410 40 H 12.637549 11.196491 10.579698 4.859096 3.501685 41 H 10.170250 8.790052 8.141161 2.473921 5.659258 42 H 4.211594 2.496772 2.050382 4.741953 11.941802 43 H 4.007314 3.241315 2.081676 4.602999 11.872507 11 12 13 14 15 11 C 0.000000 12 C 2.088448 0.000000 13 C 3.459906 2.512780 0.000000 14 C 4.244216 3.197321 1.548564 0.000000 15 C 3.949141 3.578028 2.535807 1.564038 0.000000 16 C 4.009579 3.665775 3.536479 2.558933 1.397286 17 C 4.379986 4.603121 4.667197 3.832568 2.399794 18 C 4.745064 5.376034 5.052889 4.363079 2.800015 19 C 4.651087 5.278796 4.389127 3.851614 2.413329 20 C 4.242709 4.448876 3.133060 2.584377 1.394899 21 C 5.590438 4.605525 2.501590 1.474561 2.442335 22 C 6.771181 5.502817 3.562488 2.562653 3.642972 23 C 8.797304 7.193503 5.612093 4.728816 5.882705 24 C 8.971065 7.606803 5.665145 4.785016 5.795384 25 C 10.326772 9.032287 6.984520 6.152048 7.069111 26 C 11.431940 9.993211 8.070059 7.280584 8.290044 27 C 12.695300 11.319390 9.312820 8.541961 9.485418 28 C 12.957207 11.764714 9.600919 8.828356 9.624952 29 C 12.000178 10.968095 8.714856 7.930800 8.602690 30 C 10.659354 9.596231 7.376266 6.557245 7.269415 31 C 14.328173 13.173758 10.974608 10.223057 10.978632 32 H 1.081444 3.132295 4.447348 5.196024 4.691110 33 H 3.148717 1.079644 2.840622 3.310505 3.992051 34 H 4.214623 3.443961 3.766560 2.779210 2.176813 35 H 5.495950 6.313129 6.124451 5.449235 3.885468 36 H 5.848910 5.208552 2.919367 2.194803 2.679118 37 H 9.641935 7.927231 6.525482 5.678455 6.848368 38 H 11.402325 9.817446 8.081453 7.319815 8.434684 39 H 13.563324 12.102071 10.176849 9.428603 10.425590 40 H 12.393328 11.516208 9.192817 8.431047 8.967688 41 H 9.956175 9.058176 6.774325 5.950396 6.517739 42 H 3.748736 3.336697 1.087768 2.181565 2.841555 43 H 4.128812 2.788607 1.092735 2.157044 3.473748 16 17 18 19 20 16 C 0.000000 17 C 1.388724 0.000000 18 C 2.433990 1.398846 0.000000 19 C 2.786588 2.387614 1.380814 0.000000 20 C 2.401500 2.738340 2.384773 1.367897 0.000000 21 C 3.573906 4.721814 5.024930 4.297148 3.009343 22 C 4.544774 5.740221 6.164612 5.539171 4.319496 23 C 6.512483 7.739873 8.341756 7.865822 6.701005 24 C 6.618028 7.742683 8.117278 7.474940 6.343671 25 C 7.926340 8.969018 9.226830 8.520409 7.458667 26 C 9.074975 10.163669 10.511291 9.858400 8.776686 27 C 10.300514 11.330128 11.589614 10.892121 9.862968 28 C 10.513480 11.436756 11.530962 10.752665 9.810866 29 C 9.547485 10.396842 10.379509 9.545866 8.657188 30 C 8.215316 9.117613 9.167337 8.355526 7.403750 31 C 11.874408 12.752470 12.786652 11.987356 11.095028 32 H 4.651867 4.725847 4.914683 4.908113 4.770361 33 H 4.008732 5.102557 6.034301 5.988312 5.065818 34 H 1.083460 2.133304 3.402057 3.868552 3.400041 35 H 3.401130 2.144767 1.090015 2.176109 3.388991 36 H 3.967953 4.898219 4.892943 3.932538 2.701880 37 H 7.375345 8.610047 9.290047 8.882260 7.732027 38 H 9.135708 10.296185 10.776257 10.201066 9.072405 39 H 11.199193 12.258605 12.576006 11.911496 10.865017 40 H 9.947114 10.693315 10.538572 9.651634 8.860422 41 H 7.518381 8.342393 8.281373 7.412605 6.512408 42 H 4.050845 5.000683 5.087929 4.172951 2.932345 43 H 4.388465 5.614716 6.099389 5.457421 4.169126 21 22 23 24 25 21 C 0.000000 22 C 1.383697 0.000000 23 C 3.797527 2.428759 0.000000 24 C 3.528505 2.224120 1.401717 0.000000 25 C 4.803232 3.603335 2.550030 1.469387 0.000000 26 C 6.015692 4.725712 3.020512 2.506068 1.401914 27 C 7.215104 5.984239 4.404120 3.775767 2.422065 28 C 7.411297 6.328593 5.211746 4.262275 2.793105 29 C 6.472792 5.548750 4.963319 3.755836 2.422361 30 C 5.107249 4.164118 3.786900 2.476625 1.402538 31 C 8.791006 7.742790 6.616361 5.692283 4.223137 32 H 6.502322 7.735285 9.822473 9.945192 11.277733 33 H 4.635238 5.286752 6.667542 7.258697 8.708385 34 H 3.891396 4.636416 6.310882 6.643696 8.015682 35 H 6.065701 7.170993 9.305979 9.050456 10.104299 36 H 1.084686 2.091660 4.463689 3.868242 4.921887 37 H 4.846357 3.493127 1.082206 2.235540 2.934674 38 H 6.192476 4.836737 2.719752 2.743331 2.166953 39 H 8.149673 6.874298 5.063239 4.654319 3.407372 40 H 6.959496 6.194288 5.908966 4.626098 3.408075 41 H 4.481581 3.776247 4.058014 2.666377 2.149891 42 H 2.687220 3.861219 6.049012 5.860695 7.053012 43 H 2.819429 3.517090 5.217647 5.414132 6.735359 26 27 28 29 30 26 C 0.000000 27 C 1.386843 0.000000 28 C 2.410603 1.401753 0.000000 29 C 2.794506 2.431746 1.402378 0.000000 30 C 2.420117 2.793811 2.410095 1.386036 0.000000 31 C 3.717056 2.450300 1.430032 2.451775 3.717149 32 H 12.418368 13.662289 13.869565 12.864743 11.540300 33 H 9.556774 10.913541 11.475988 10.788258 9.414939 34 H 9.052850 10.332845 10.683271 9.828593 8.476297 35 H 11.394139 12.429979 12.313188 11.136034 9.974458 36 H 6.240128 7.313163 7.306722 6.223945 4.926638 37 H 2.888486 4.218037 5.256985 5.292151 4.302654 38 H 1.085120 2.132556 3.387765 3.879473 3.410251 39 H 2.150629 1.084920 2.158437 3.413232 3.878696 40 H 3.879520 3.413136 2.158915 1.085043 2.150496 41 H 3.398994 3.878432 3.397832 2.148421 1.084702 42 H 8.214180 9.371193 9.517741 8.540987 7.258406 43 H 7.693489 8.957610 9.362804 8.599613 7.276416 31 32 33 34 35 31 C 0.000000 32 H 15.224533 0.000000 33 H 12.897348 4.164642 0.000000 34 H 12.071101 4.940493 3.532317 0.000000 35 H 13.528317 5.490862 6.994340 4.271088 0.000000 36 H 8.623589 6.659678 5.413142 4.522722 5.880245 37 H 6.588599 10.684613 7.295846 7.066416 10.241103 38 H 4.580764 12.424027 9.275883 8.988478 11.691713 39 H 2.671028 14.551890 11.630989 11.165737 13.423285 40 H 2.672912 13.203144 11.423287 10.327601 11.232155 41 H 4.597149 10.787646 8.986510 7.892320 9.066266 42 H 10.841957 4.591885 3.831795 4.510460 6.122311 43 H 10.740749 5.158212 2.777928 4.420001 7.177827 36 37 38 39 40 36 H 0.000000 37 H 5.543419 0.000000 38 H 6.586807 2.233451 0.000000 39 H 8.311467 4.668549 2.458342 0.000000 40 H 6.556026 6.315544 4.964445 4.306639 0.000000 41 H 4.128359 4.782723 4.303397 4.963334 2.484225 42 H 2.686244 7.023747 8.349686 10.282621 8.912485 43 H 3.392283 6.043073 7.603170 9.753248 9.166862 41 42 43 41 H 0.000000 42 H 6.564970 0.000000 43 H 6.809592 1.784671 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3394987 0.0578733 0.0550287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6788934443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.6340737734 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.012549 -0.006635 0.003274 Rot= 1.000000 0.000087 -0.000030 -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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 333. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 888 525. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58530679 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 0.000192412 -0.000232173 -0.000192993 2 9 0.000139106 0.000135760 0.000210911 3 9 -0.000079706 0.000114265 -0.000078022 4 8 -0.000030759 -0.000478486 0.000205692 5 1 0.000021890 0.000005510 -0.000060062 6 7 -0.000043552 -0.000200823 0.000203391 7 7 0.000043374 0.000256935 0.000024406 8 7 0.000013635 -0.000069221 -0.000010324 9 7 0.000035148 0.000015829 -0.000093728 10 7 -0.000029854 0.000604438 -0.000215043 11 6 -0.000033800 -0.000115888 0.000335342 12 6 0.000016867 -0.000047242 -0.000420646 13 6 0.000148572 0.000069926 -0.000132153 14 6 0.000225938 0.000592069 -0.000257570 15 6 -0.000195196 -0.000406368 -0.000058734 16 6 -0.000006197 0.000115174 0.000105337 17 6 -0.000120198 -0.000368792 -0.000187234 18 6 0.000069296 0.000497673 0.000030705 19 6 0.000045892 -0.000583978 0.000026998 20 6 -0.000149209 0.000614595 0.000006792 21 6 -0.000097753 -0.000007371 0.000212688 22 6 -0.000139077 0.000220051 0.000104729 23 6 -0.000166349 0.000101279 0.000157588 24 6 0.000145933 -0.000152196 -0.000159193 25 6 0.000049052 -0.000040828 -0.000006061 26 6 -0.000061514 0.000058813 0.000139670 27 6 0.000040857 -0.000165906 0.000021577 28 6 -0.000082079 0.000841427 -0.000195333 29 6 0.000083909 -0.000159265 -0.000216221 30 6 -0.000074689 0.000227573 0.000088110 31 6 0.000082928 -0.001332606 0.000421407 32 1 -0.000010043 -0.000007859 0.000057974 33 1 0.000002337 -0.000007241 -0.000027989 34 1 0.000018245 -0.000015695 -0.000082765 35 1 0.000012571 0.000005593 0.000018275 36 1 -0.000014098 -0.000040519 0.000038730 37 1 -0.000027504 0.000040245 -0.000013789 38 1 -0.000005106 0.000008223 0.000024364 39 1 0.000000202 -0.000004330 0.000004430 40 1 0.000000021 0.000015834 -0.000011952 41 1 0.000005555 -0.000025709 0.000006108 42 1 0.000008991 -0.000071796 0.000048029 43 1 -0.000036046 -0.000006919 -0.000073441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332606 RMS 0.000225221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410714 RMS 0.000140980 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= -1.47D-05 DEPred=-3.33D-05 R= 4.42D-01 Trust test= 4.42D-01 RLast= 5.05D-02 DXMaxT set to 3.90D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00269 0.00889 0.01126 0.01164 0.01191 Eigenvalues --- 0.01279 0.01440 0.01574 0.01683 0.01700 Eigenvalues --- 0.01776 0.01795 0.01828 0.02019 0.02057 Eigenvalues --- 0.02063 0.02064 0.02080 0.02121 0.02125 Eigenvalues --- 0.02132 0.02166 0.02166 0.02178 0.02194 Eigenvalues --- 0.02197 0.02200 0.02241 0.02249 0.02269 Eigenvalues --- 0.02326 0.02444 0.02477 0.02512 0.02561 Eigenvalues --- 0.03034 0.04271 0.05481 0.06213 0.06807 Eigenvalues --- 0.07057 0.07767 0.09214 0.12325 0.12979 Eigenvalues --- 0.15637 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16016 0.16061 Eigenvalues --- 0.16229 0.17069 0.19775 0.21867 0.22066 Eigenvalues --- 0.22380 0.22987 0.23395 0.23522 0.23615 Eigenvalues --- 0.23712 0.23947 0.24422 0.24871 0.24943 Eigenvalues --- 0.24961 0.24995 0.24997 0.25487 0.25809 Eigenvalues --- 0.26990 0.27525 0.27996 0.29499 0.34243 Eigenvalues --- 0.34369 0.34478 0.34892 0.35051 0.35189 Eigenvalues --- 0.35275 0.35306 0.35346 0.35386 0.35531 Eigenvalues --- 0.35733 0.35778 0.35850 0.35944 0.37082 Eigenvalues --- 0.40114 0.40993 0.41548 0.42300 0.42801 Eigenvalues --- 0.43468 0.43632 0.44247 0.45327 0.45439 Eigenvalues --- 0.45919 0.46518 0.46618 0.46660 0.48021 Eigenvalues --- 0.48537 0.49683 0.51179 0.51822 0.52148 Eigenvalues --- 0.53296 0.53893 0.54338 0.55844 0.56506 Eigenvalues --- 0.59671 0.63840 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.70108047D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.75873 0.13820 0.10307 Iteration 1 RMS(Cart)= 0.00452814 RMS(Int)= 0.00003185 Iteration 2 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35974 0.00017 -0.00018 0.00076 0.00058 3.36032 R2 3.19205 0.00014 -0.00020 0.00078 0.00058 3.19263 R3 2.54777 -0.00029 0.00018 -0.00077 -0.00060 2.54718 R4 2.59024 -0.00004 -0.00037 0.00082 0.00046 2.59070 R5 1.82717 -0.00002 -0.00031 0.00078 0.00047 1.82764 R6 2.66562 0.00046 -0.00001 0.00062 0.00061 2.66623 R7 2.56895 0.00006 0.00012 -0.00026 -0.00013 2.56882 R8 2.49470 -0.00041 -0.00004 -0.00018 -0.00022 2.49448 R9 2.55389 -0.00011 -0.00016 0.00042 0.00026 2.55415 R10 2.49489 -0.00008 -0.00004 0.00003 -0.00002 2.49487 R11 2.54473 0.00019 -0.00004 0.00027 0.00023 2.54496 R12 2.71867 -0.00012 0.00011 -0.00045 -0.00034 2.71834 R13 2.53440 -0.00017 -0.00005 -0.00012 -0.00016 2.53423 R14 2.53258 -0.00004 0.00025 -0.00066 -0.00041 2.53216 R15 2.19740 0.00001 0.00005 -0.00013 -0.00008 2.19732 R16 2.04363 -0.00006 -0.00009 0.00018 0.00009 2.04372 R17 2.04023 -0.00001 -0.00009 0.00022 0.00013 2.04036 R18 2.92636 0.00008 0.00002 0.00008 0.00011 2.92647 R19 2.05558 -0.00006 -0.00010 0.00017 0.00007 2.05565 R20 2.06497 -0.00006 -0.00011 0.00021 0.00010 2.06507 R21 2.95560 0.00020 0.00100 -0.00189 -0.00089 2.95471 R22 2.78652 0.00011 -0.00040 0.00112 0.00072 2.78723 R23 2.64049 -0.00001 -0.00004 0.00006 0.00002 2.64051 R24 2.63598 0.00045 0.00025 0.00006 0.00031 2.63629 R25 2.62431 0.00001 -0.00005 0.00015 0.00010 2.62441 R26 2.04744 0.00002 -0.00009 0.00026 0.00018 2.04762 R27 2.64344 0.00019 0.00016 -0.00016 0.00001 2.64344 R28 2.60936 -0.00030 0.00006 -0.00059 -0.00053 2.60883 R29 2.05983 -0.00002 -0.00003 0.00005 0.00002 2.05985 R30 2.58495 -0.00032 0.00005 -0.00051 -0.00046 2.58449 R31 2.61481 -0.00014 0.00013 -0.00058 -0.00045 2.61436 R32 2.04976 -0.00004 -0.00002 -0.00006 -0.00008 2.04968 R33 2.64886 -0.00010 -0.00003 -0.00009 -0.00012 2.64874 R34 2.04507 -0.00004 -0.00004 0.00004 -0.00000 2.04507 R35 2.77674 0.00006 0.00005 -0.00004 0.00001 2.77675 R36 2.64923 0.00007 0.00009 -0.00016 -0.00007 2.64916 R37 2.65041 0.00011 0.00002 0.00011 0.00013 2.65054 R38 2.62075 -0.00014 0.00001 -0.00020 -0.00019 2.62056 R39 2.05058 -0.00001 -0.00011 0.00028 0.00016 2.05074 R40 2.64893 0.00005 0.00004 0.00001 0.00004 2.64897 R41 2.05020 0.00001 -0.00007 0.00020 0.00012 2.05032 R42 2.65011 0.00008 0.00005 -0.00005 0.00000 2.65012 R43 2.70237 -0.00008 -0.00008 0.00009 0.00001 2.70238 R44 2.61923 -0.00012 -0.00001 -0.00013 -0.00014 2.61909 R45 2.05043 0.00001 -0.00007 0.00021 0.00014 2.05057 R46 2.04979 -0.00002 -0.00005 0.00010 0.00005 2.04984 A1 1.55160 -0.00014 -0.00001 -0.00035 -0.00036 1.55124 A2 1.90048 0.00000 0.00059 -0.00147 -0.00089 1.89959 A3 1.78723 -0.00012 -0.00057 0.00134 0.00078 1.78801 A4 1.78489 -0.00028 -0.00064 0.00133 0.00069 1.78558 A5 1.91649 0.00012 0.00038 -0.00082 -0.00044 1.91605 A6 2.10924 -0.00012 -0.00002 -0.00028 -0.00029 2.10895 A7 2.24901 0.00000 -0.00039 0.00117 0.00078 2.24979 A8 1.95637 -0.00007 -0.00013 0.00000 -0.00012 1.95624 A9 2.01096 0.00026 0.00072 -0.00155 -0.00083 2.01013 A10 2.15089 -0.00011 -0.00034 0.00078 0.00044 2.15133 A11 2.12129 -0.00015 -0.00038 0.00076 0.00038 2.12168 A12 1.92508 0.00002 0.00010 -0.00030 -0.00020 1.92488 A13 2.21928 -0.00004 0.00001 -0.00007 -0.00006 2.21922 A14 2.13883 0.00002 -0.00011 0.00037 0.00026 2.13909 A15 1.93155 -0.00004 0.00007 -0.00028 -0.00021 1.93133 A16 1.87955 0.00008 0.00018 0.00009 0.00027 1.87982 A17 1.91790 -0.00006 -0.00022 0.00010 -0.00012 1.91778 A18 1.92799 0.00005 0.00045 -0.00082 -0.00037 1.92761 A19 1.88959 -0.00003 -0.00022 0.00032 0.00010 1.88968 A20 1.91747 -0.00001 -0.00026 0.00061 0.00035 1.91782 A21 1.82966 -0.00019 -0.00035 0.00011 -0.00023 1.82943 A22 1.95264 0.00005 0.00020 -0.00067 -0.00046 1.95218 A23 1.96254 -0.00007 0.00005 -0.00177 -0.00172 1.96083 A24 1.90437 0.00022 0.00024 0.00061 0.00085 1.90522 A25 1.94882 0.00011 -0.00021 0.00125 0.00104 1.94986 A26 1.86657 -0.00011 0.00007 0.00052 0.00058 1.86715 A27 2.08494 -0.00005 -0.00056 0.00083 0.00027 2.08520 A28 2.12251 0.00019 0.00062 -0.00069 -0.00008 2.12244 A29 2.07085 -0.00013 0.00001 -0.00027 -0.00026 2.07059 A30 2.07593 0.00007 0.00017 -0.00012 0.00005 2.07597 A31 2.13231 0.00002 -0.00023 0.00049 0.00027 2.13258 A32 2.07301 -0.00009 0.00013 -0.00061 -0.00048 2.07253 A33 2.06777 -0.00001 -0.00008 0.00019 0.00011 2.06788 A34 2.09098 0.00002 0.00020 -0.00046 -0.00027 2.09071 A35 2.12328 -0.00001 -0.00014 0.00035 0.00021 2.12349 A36 2.06644 -0.00014 -0.00003 -0.00042 -0.00045 2.06599 A37 2.06822 0.00008 -0.00004 0.00043 0.00039 2.06861 A38 2.14723 0.00005 0.00008 -0.00002 0.00006 2.14728 A39 2.10068 0.00033 0.00017 0.00051 0.00068 2.10137 A40 2.05708 0.00026 0.00047 -0.00031 0.00016 2.05725 A41 2.10019 -0.00014 -0.00031 0.00028 -0.00003 2.10016 A42 2.12468 -0.00012 -0.00021 0.00009 -0.00012 2.12456 A43 2.22347 -0.00021 0.00004 -0.00117 -0.00113 2.22234 A44 2.04696 0.00015 0.00006 0.00066 0.00072 2.04769 A45 2.01275 0.00006 -0.00010 0.00051 0.00041 2.01316 A46 1.96710 0.00011 0.00012 0.00009 0.00021 1.96731 A47 2.19514 -0.00012 -0.00009 -0.00038 -0.00047 2.19467 A48 2.11955 0.00001 -0.00005 0.00027 0.00022 2.11977 A49 1.94915 0.00002 0.00009 -0.00015 -0.00006 1.94909 A50 2.10244 0.00001 -0.00029 0.00074 0.00045 2.10289 A51 2.23144 -0.00003 0.00021 -0.00058 -0.00037 2.23107 A52 2.00048 0.00008 -0.00009 0.00042 0.00033 2.00081 A53 2.09619 -0.00004 0.00005 -0.00029 -0.00024 2.09595 A54 2.18641 -0.00004 0.00003 -0.00013 -0.00011 2.18630 A55 2.12151 -0.00001 -0.00014 0.00031 0.00018 2.12168 A56 2.07950 0.00002 0.00005 -0.00009 -0.00004 2.07946 A57 2.08218 -0.00001 0.00009 -0.00023 -0.00014 2.08204 A58 2.10436 0.00005 -0.00004 0.00017 0.00013 2.10449 A59 2.10643 0.00000 0.00010 -0.00024 -0.00013 2.10630 A60 2.07232 -0.00005 -0.00006 0.00007 0.00000 2.07232 A61 2.08810 -0.00003 -0.00013 0.00026 0.00013 2.08823 A62 2.10217 0.00002 -0.00007 0.00018 0.00012 2.10228 A63 2.09291 0.00002 0.00020 -0.00044 -0.00025 2.09267 A64 2.09911 0.00000 0.00022 -0.00054 -0.00032 2.09878 A65 2.09138 -0.00031 -0.00016 -0.00005 -0.00021 2.09117 A66 2.09270 0.00031 -0.00006 0.00059 0.00053 2.09323 A67 2.08759 0.00004 -0.00015 0.00044 0.00029 2.08788 A68 2.09261 -0.00000 0.00021 -0.00051 -0.00030 2.09231 A69 2.10298 -0.00003 -0.00006 0.00007 0.00001 2.10299 A70 2.10502 -0.00005 0.00001 -0.00009 -0.00008 2.10493 A71 2.07815 0.00000 0.00016 -0.00040 -0.00024 2.07791 A72 2.10001 0.00004 -0.00016 0.00049 0.00033 2.10034 A73 3.12494 0.00141 0.00495 0.01698 0.02193 3.14688 A74 3.14017 0.00007 0.00038 0.00015 0.00053 3.14070 D1 -0.00845 0.00007 0.00066 0.00230 0.00295 -0.00549 D2 3.07679 0.00005 0.00038 0.00194 0.00232 3.07911 D3 0.00162 -0.00008 -0.00079 -0.00221 -0.00299 -0.00137 D4 3.12526 -0.00003 -0.00008 -0.00132 -0.00139 3.12387 D5 -2.88701 -0.00003 -0.00177 0.00482 0.00304 -2.88396 D6 -0.82541 0.00015 -0.00159 0.00527 0.00368 -0.82173 D7 1.27561 -0.00001 -0.00133 0.00422 0.00289 1.27850 D8 0.00385 -0.00000 -0.00002 0.00067 0.00065 0.00450 D9 3.13661 0.00000 0.00016 -0.00051 -0.00035 3.13626 D10 -0.01148 0.00001 -0.00003 -0.00027 -0.00031 -0.01179 D11 3.12951 -0.00000 0.00049 -0.00131 -0.00082 3.12869 D12 -0.01211 0.00000 -0.00009 0.00055 0.00047 -0.01164 D13 -3.02621 -0.00000 0.00013 -0.00011 0.00003 -3.02619 D14 0.00509 0.00000 0.00007 -0.00077 -0.00070 0.00439 D15 -3.12783 -0.00000 -0.00011 0.00039 0.00028 -3.12754 D16 0.01564 -0.00000 0.00009 -0.00019 -0.00011 0.01554 D17 -3.12538 0.00000 -0.00041 0.00079 0.00038 -3.12500 D18 3.01660 -0.00001 -0.00011 0.00038 0.00027 3.01687 D19 -0.12442 -0.00000 -0.00061 0.00136 0.00075 -0.12367 D20 1.74692 0.00009 0.00043 0.00003 0.00046 1.74738 D21 -0.36206 0.00000 -0.00027 0.00115 0.00088 -0.36119 D22 -2.45028 -0.00000 0.00006 0.00031 0.00037 -2.44992 D23 -1.24045 0.00008 0.00063 -0.00058 0.00005 -1.24040 D24 2.93376 -0.00001 -0.00008 0.00054 0.00046 2.93422 D25 0.84554 -0.00001 0.00026 -0.00030 -0.00005 0.84549 D26 0.01314 -0.00004 -0.00033 -0.00172 -0.00205 0.01109 D27 -3.07487 -0.00001 -0.00007 -0.00135 -0.00142 -3.07629 D28 -0.01213 -0.00002 -0.00028 0.00001 -0.00028 -0.01240 D29 -3.13903 0.00001 0.00023 0.00005 0.00029 -3.13874 D30 1.20872 -0.00002 -0.00008 0.00225 0.00217 1.21089 D31 -0.88536 -0.00009 -0.00025 0.00265 0.00241 -0.88295 D32 -2.94492 -0.00016 -0.00035 0.00087 0.00052 -2.94440 D33 -2.99449 0.00009 0.00047 0.00165 0.00212 -2.99237 D34 1.19461 0.00002 0.00031 0.00206 0.00237 1.19698 D35 -0.86495 -0.00005 0.00020 0.00027 0.00048 -0.86447 D36 -0.89422 0.00009 0.00028 0.00210 0.00238 -0.89184 D37 -2.98830 0.00002 0.00012 0.00251 0.00263 -2.98568 D38 1.23533 -0.00005 0.00001 0.00072 0.00073 1.23606 D39 -0.07868 -0.00008 -0.00028 -0.00368 -0.00396 -0.08264 D40 -3.11275 -0.00010 -0.00101 -0.00218 -0.00319 -3.11594 D41 1.93782 -0.00015 -0.00045 -0.00355 -0.00400 1.93382 D42 -1.09625 -0.00017 -0.00117 -0.00205 -0.00322 -1.09948 D43 -2.23480 0.00005 -0.00052 -0.00140 -0.00192 -2.23672 D44 1.01431 0.00003 -0.00125 0.00010 -0.00115 1.01316 D45 0.13203 -0.00006 -0.00019 -0.00056 -0.00074 0.13128 D46 -3.00933 -0.00006 -0.00028 -0.00019 -0.00047 -3.00980 D47 -1.91908 0.00015 0.00035 -0.00036 -0.00001 -1.91909 D48 1.22275 0.00015 0.00026 -0.00000 0.00026 1.22301 D49 2.28203 -0.00012 0.00014 -0.00215 -0.00201 2.28001 D50 -0.85933 -0.00011 0.00005 -0.00179 -0.00174 -0.86107 D51 -3.06376 -0.00000 -0.00085 0.00219 0.00134 -3.06242 D52 0.01011 -0.00004 0.00045 -0.00193 -0.00148 0.00863 D53 -0.02650 0.00003 -0.00011 0.00070 0.00060 -0.02590 D54 3.04738 -0.00001 0.00119 -0.00341 -0.00222 3.04516 D55 0.02350 -0.00000 0.00175 -0.00388 -0.00213 0.02138 D56 3.11189 -0.00002 0.00084 -0.00263 -0.00179 3.11010 D57 -3.01141 -0.00002 0.00107 -0.00246 -0.00139 -3.01280 D58 0.07698 -0.00005 0.00015 -0.00121 -0.00106 0.07592 D59 3.13757 -0.00000 0.00026 -0.00099 -0.00073 3.13684 D60 -0.05584 -0.00000 -0.00023 0.00066 0.00043 -0.05540 D61 0.06137 0.00003 -0.00098 0.00294 0.00196 0.06333 D62 -3.13203 0.00003 -0.00147 0.00459 0.00313 -3.12891 D63 -3.10529 -0.00002 0.00000 0.00013 0.00013 -3.10516 D64 0.08937 -0.00000 -0.00008 0.00037 0.00029 0.08965 D65 0.08879 -0.00002 0.00050 -0.00156 -0.00106 0.08773 D66 -2.99973 -0.00000 0.00042 -0.00132 -0.00091 -3.00064 D67 -0.03833 0.00001 -0.00045 0.00107 0.00062 -0.03771 D68 3.04764 -0.00001 -0.00037 0.00083 0.00047 3.04810 D69 3.04299 0.00001 -0.00078 0.00156 0.00078 3.04377 D70 -0.04410 0.00002 0.00013 0.00030 0.00043 -0.04367 D71 0.07277 0.00001 0.00068 -0.00146 -0.00078 0.07199 D72 -3.12976 -0.00002 0.00039 -0.00186 -0.00147 -3.13122 D73 -3.06905 0.00000 0.00077 -0.00182 -0.00105 -3.07010 D74 0.01160 -0.00002 0.00048 -0.00221 -0.00174 0.00987 D75 0.00556 0.00008 0.00080 0.00178 0.00258 0.00813 D76 3.13158 0.00005 0.00025 0.00173 0.00198 3.13356 D77 -3.11644 0.00002 0.00003 0.00080 0.00083 -3.11562 D78 0.00958 -0.00000 -0.00052 0.00075 0.00023 0.00980 D79 -2.97384 -0.00002 -0.00018 -0.00065 -0.00083 -2.97467 D80 0.16521 -0.00001 -0.00011 -0.00051 -0.00062 0.16458 D81 0.18412 0.00001 0.00039 -0.00060 -0.00020 0.18392 D82 -2.96002 0.00001 0.00046 -0.00046 0.00000 -2.96002 D83 -3.13854 0.00001 -0.00000 0.00023 0.00023 -3.13831 D84 0.01669 0.00001 -0.00011 0.00048 0.00037 0.01707 D85 0.00561 -0.00000 -0.00008 0.00010 0.00002 0.00563 D86 -3.12234 -0.00000 -0.00018 0.00035 0.00017 -3.12218 D87 3.13874 -0.00001 -0.00000 -0.00023 -0.00023 3.13851 D88 -0.00061 -0.00001 0.00011 -0.00050 -0.00039 -0.00100 D89 -0.00534 0.00000 0.00007 -0.00010 -0.00003 -0.00538 D90 3.13849 0.00000 0.00017 -0.00037 -0.00019 3.13830 D91 -0.00203 0.00000 0.00004 0.00000 0.00004 -0.00199 D92 -3.13884 -0.00000 -0.00002 -0.00000 -0.00002 -3.13886 D93 3.12619 0.00000 0.00014 -0.00025 -0.00011 3.12608 D94 -0.01062 -0.00000 0.00009 -0.00025 -0.00017 -0.01078 D95 -0.00189 -0.00000 0.00001 -0.00010 -0.00009 -0.00197 D96 -3.14127 -0.00001 -0.00005 -0.00011 -0.00016 -3.14143 D97 3.13495 0.00000 0.00006 -0.00009 -0.00003 3.13492 D98 -0.00444 -0.00000 0.00000 -0.00010 -0.00009 -0.00454 D99 0.00215 0.00000 -0.00002 0.00009 0.00008 0.00223 D100 -3.14115 -0.00000 -0.00006 0.00011 0.00005 -3.14109 D101 3.14154 0.00001 0.00004 0.00010 0.00014 -3.14150 D102 -0.00176 0.00000 -0.00000 0.00012 0.00012 -0.00164 D103 0.00150 -0.00000 -0.00002 0.00001 -0.00002 0.00148 D104 3.14082 -0.00000 -0.00013 0.00028 0.00015 3.14096 D105 -3.13838 0.00000 0.00002 -0.00001 0.00001 -3.13837 D106 0.00094 0.00000 -0.00009 0.00026 0.00017 0.00111 Item Value Threshold Converged? Maximum Force 0.001411 0.000002 NO RMS Force 0.000141 0.000001 NO Maximum Displacement 0.032668 0.000006 NO RMS Displacement 0.004527 0.000004 NO Predicted change in Energy=-1.849967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181998 5.328581 7.763411 2 9 0 -0.094239 7.409981 1.287169 3 9 0 2.998844 10.132327 4.855594 4 8 0 2.689138 5.902273 5.078219 5 1 0 1.737981 5.734088 5.029402 6 7 0 4.829663 6.204643 1.541291 7 7 0 4.813719 8.211798 2.584657 8 7 0 4.679304 7.208329 3.480092 9 7 0 1.876601 7.710341 8.781430 10 7 0 -0.080795 9.169904 15.976780 11 6 0 4.903006 7.558311 1.440986 12 6 0 4.679539 6.023348 2.840156 13 6 0 4.406307 7.487275 4.864610 14 6 0 2.901387 7.293800 5.174463 15 6 0 2.055344 8.085528 4.124643 16 6 0 1.299171 7.384665 3.181543 17 6 0 0.627902 8.095821 2.195459 18 6 0 0.637444 9.494268 2.163238 19 6 0 1.421482 10.166250 3.079535 20 6 0 2.132840 9.474563 4.020816 21 6 0 2.545120 7.824818 6.503575 22 6 0 2.191352 7.101648 7.628667 23 6 0 1.757631 5.487637 9.390962 24 6 0 1.642577 6.833035 9.766857 25 6 0 1.278473 7.311125 11.107741 26 6 0 1.219934 6.441765 12.205942 27 6 0 0.870125 6.914288 13.461891 28 6 0 0.575051 8.273829 13.633805 29 6 0 0.635106 9.153248 12.543078 30 6 0 0.985533 8.670353 11.292118 31 6 0 0.214103 8.765018 14.927425 32 1 0 5.034350 8.077224 0.501253 33 1 0 4.568409 5.082864 3.358729 34 1 0 1.270116 6.301843 3.154348 35 1 0 -0.011851 10.002922 1.450606 36 1 0 2.556771 8.902148 6.628769 37 1 0 1.594237 4.610891 10.003975 38 1 0 1.459592 5.389445 12.092549 39 1 0 0.827924 6.240097 14.310936 40 1 0 0.405935 10.204608 12.683075 41 1 0 1.035018 9.340176 10.440343 42 1 0 4.705524 8.514638 5.060352 43 1 0 4.977332 6.806287 5.500508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173228 0.000000 3 F 5.674382 5.450871 0.000000 4 O 2.792234 4.938869 4.247216 0.000000 5 H 2.799356 4.491097 4.578700 0.967145 0.000000 6 N 6.818533 5.075650 5.455566 4.145254 4.684745 7 N 6.485244 5.139498 3.484157 4.008191 4.644996 8 N 5.302529 5.257023 3.642213 2.867151 3.636637 9 N 2.608143 7.754893 4.747382 4.200369 4.242936 10 N 9.345342 14.794667 11.579776 11.710192 11.617137 11 C 7.235236 5.001812 4.680912 4.568712 5.120732 12 C 5.564068 5.208021 4.875493 2.997545 3.678211 13 C 4.243885 5.749693 2.996219 2.346600 3.196997 14 C 3.329002 4.909005 2.858044 1.410908 1.951220 15 C 4.566993 3.623304 2.369361 2.465280 2.539405 16 C 5.099057 2.351783 3.638816 2.779726 2.516256 17 C 6.408972 1.347908 4.104271 4.167811 3.852440 18 C 7.148464 2.376364 3.637597 5.060533 4.854383 19 C 6.776439 3.620360 2.375628 4.876802 4.852445 20 C 5.585571 4.085976 1.370939 3.766806 3.894138 21 C 2.819617 5.860819 2.871638 2.397616 2.682501 22 C 1.778204 6.747859 4.186525 2.862006 2.971859 23 C 1.689469 8.532074 6.609336 4.431634 4.368561 24 C 2.562841 8.674936 6.070033 4.893357 4.864183 25 C 3.991414 9.916539 7.071648 6.350590 6.296381 26 C 4.679832 11.040113 8.415010 7.297538 7.229932 27 C 6.058725 12.222912 9.431626 8.638226 8.558792 28 C 6.761530 12.394903 9.294395 9.126429 9.046461 29 C 6.313966 11.413431 8.102053 8.397143 8.328404 30 C 5.005071 10.141669 6.900698 7.012637 6.957690 31 C 8.185646 13.710864 10.538791 10.551208 10.463251 32 H 8.272236 5.231186 5.227525 5.583820 6.071282 33 H 5.015632 5.607773 5.495563 2.675768 3.350606 34 H 4.798149 2.564330 4.533801 2.423749 2.014217 35 H 8.155609 2.599393 4.546974 6.104936 5.838890 36 H 3.768056 6.147122 2.202935 3.379494 3.642115 37 H 2.425009 9.309595 7.678867 5.208604 5.101824 38 H 4.389421 11.101946 8.788501 7.139721 7.077029 39 H 6.747923 13.108682 10.453031 9.424507 9.339761 40 H 7.150743 11.744224 8.246082 9.030889 8.963181 41 H 4.957259 9.422392 5.972733 6.580856 6.540360 42 H 4.881154 6.204426 2.360423 3.300088 4.066783 43 H 3.888217 6.620990 3.923375 2.496277 3.444553 6 7 8 9 10 6 N 0.000000 7 N 2.262198 0.000000 8 N 2.188365 1.351599 0.000000 9 N 7.962870 6.875908 6.017586 0.000000 10 N 15.533470 14.290667 13.515677 7.598341 0.000000 11 C 1.359359 1.320228 2.080981 7.941307 15.450722 12 C 1.320021 2.207397 1.346736 6.782414 14.322447 13 C 3.587314 2.426747 1.438481 4.668045 12.101473 14 C 4.254932 3.347660 2.457476 3.772784 11.362360 15 C 4.231818 3.161666 2.840791 4.675294 12.091820 16 C 4.067831 3.659572 3.397871 5.638991 12.992670 17 C 4.653954 4.205471 4.341864 6.714377 13.841268 18 C 5.364992 4.389031 4.826619 6.965513 13.836005 19 C 5.447589 3.946145 4.418501 6.224968 13.022614 20 C 4.910527 3.293059 3.451475 5.083461 12.162980 21 C 5.698102 4.544690 3.751833 2.376688 9.922011 22 C 6.694882 5.792346 4.838591 1.341058 8.895579 23 C 8.459835 7.942702 6.814348 2.307834 7.766074 24 C 8.843774 7.971269 6.991851 1.339963 6.855225 25 C 10.264123 9.271037 8.352081 2.434924 5.386112 26 C 11.261489 10.421968 9.417819 3.710496 4.832583 27 C 12.581027 11.642580 10.687966 4.853186 3.509518 28 C 12.985074 11.834433 11.003548 5.055403 2.592801 29 C 12.137870 10.840538 10.113157 4.215837 3.507578 30 C 10.767343 9.522875 8.764086 2.831815 4.830390 31 C 14.389145 13.183567 12.385586 6.453643 1.162774 32 H 2.151775 2.099372 3.123223 8.869460 16.335563 33 H 2.151678 3.232583 2.131813 6.599633 14.054686 34 H 3.909191 4.065661 3.542653 5.832302 13.208539 35 H 6.154300 5.270704 5.825419 7.909687 14.550203 36 H 6.190719 4.682439 4.157925 2.552838 9.716674 37 H 9.199187 8.853128 7.669770 3.343791 7.698359 38 H 11.106348 10.469759 9.372796 4.064969 5.634884 39 H 13.382041 12.541124 11.535935 5.816940 3.490641 40 H 12.637580 11.197226 10.579899 4.858710 3.486547 41 H 10.169760 8.789972 8.140681 2.473179 5.650325 42 H 4.211327 2.496494 2.050451 4.743007 11.937614 43 H 4.007391 3.241052 2.081475 4.603943 11.871125 11 12 13 14 15 11 C 0.000000 12 C 2.088953 0.000000 13 C 3.460196 2.513196 0.000000 14 C 4.244443 3.197634 1.548620 0.000000 15 C 3.948310 3.576156 2.536234 1.563568 0.000000 16 C 4.005911 3.660140 3.535186 2.558727 1.397299 17 C 4.374319 4.596362 4.665945 3.832289 2.399885 18 C 4.739683 5.370664 5.052698 4.362909 2.800375 19 C 4.648355 5.275972 4.390055 3.850950 2.413181 20 C 4.242802 4.448654 3.135275 2.584046 1.395064 21 C 5.591105 4.606699 2.502830 1.474939 2.442779 22 C 6.771189 5.503057 3.562968 2.562067 3.642073 23 C 8.796771 7.192885 5.612655 4.727501 5.879777 24 C 8.970872 7.606440 5.665533 4.784035 5.794281 25 C 10.326882 9.032087 6.985060 6.151255 7.068726 26 C 11.432234 9.993092 8.071011 7.279763 8.288984 27 C 12.695710 11.319305 9.313761 8.541166 9.484764 28 C 12.957932 11.764963 9.601873 8.827954 9.625533 29 C 12.000635 10.968154 8.715290 7.930325 8.603902 30 C 10.659645 9.596248 7.376600 6.556760 7.270434 31 C 14.329201 13.174177 10.975767 10.222830 10.979616 32 H 1.081490 3.132853 4.447625 5.196362 4.690790 33 H 3.149210 1.079711 2.841681 3.311206 3.989750 34 H 4.208588 3.435177 3.763767 2.779549 2.177060 35 H 5.489266 6.306901 6.124053 5.449166 3.885894 36 H 5.850112 5.210300 2.921456 2.195576 2.681221 37 H 9.641577 7.926817 6.526438 5.677220 6.844871 38 H 11.402494 9.817162 8.082520 7.318829 8.432752 39 H 13.563908 12.102096 10.178082 9.427868 10.424622 40 H 12.393994 11.516496 9.193218 8.430856 8.969827 41 H 9.956144 9.057965 6.774041 5.949830 6.519453 42 H 3.748783 3.337135 1.087805 2.181370 2.843086 43 H 4.129259 2.789112 1.092786 2.157202 3.473827 16 17 18 19 20 16 C 0.000000 17 C 1.388779 0.000000 18 C 2.434184 1.398850 0.000000 19 C 2.786141 2.387056 1.380535 0.000000 20 C 2.401469 2.738192 2.384783 1.367652 0.000000 21 C 3.575195 4.723244 5.026412 4.297549 3.009274 22 C 4.544557 5.740427 6.165239 5.538871 4.318650 23 C 6.508900 7.736548 8.339538 7.863621 6.698867 24 C 6.617294 7.742756 8.118342 7.475258 6.343108 25 C 7.926566 8.970383 9.229365 8.521989 7.458882 26 C 9.073870 10.163472 10.512515 9.859195 8.776534 27 C 10.300043 11.330807 11.591808 10.893694 9.863232 28 C 10.514977 11.439853 11.535479 10.755944 9.812137 29 C 9.550246 10.401510 10.385441 9.550037 8.658833 30 C 8.217833 9.121798 9.172593 8.359084 7.405059 31 C 11.876384 12.756254 12.792010 11.991402 11.096807 32 H 4.649211 4.720960 4.909479 4.905546 4.770602 33 H 4.002199 5.094968 6.028446 5.985141 5.065311 34 H 1.083553 2.133135 3.402080 3.868094 3.400178 35 H 3.401498 2.145023 1.090026 2.175897 3.388929 36 H 3.970854 4.901524 4.896467 3.934959 2.703479 37 H 7.370649 8.605316 9.286548 8.879174 7.729397 38 H 9.133054 10.294104 10.775747 10.200674 9.071622 39 H 11.198013 12.258406 12.577460 11.912656 10.865135 40 H 9.951334 10.699829 10.546334 9.657163 8.862838 41 H 7.522232 8.348190 8.288080 7.417092 6.514108 42 H 4.050926 5.001002 5.089422 4.175691 2.936119 43 H 4.386455 5.612824 6.098954 5.458437 4.171369 21 22 23 24 25 21 C 0.000000 22 C 1.383458 0.000000 23 C 3.797309 2.428751 0.000000 24 C 3.528063 2.223773 1.401653 0.000000 25 C 4.802772 3.602942 2.549909 1.469392 0.000000 26 C 6.015475 4.725521 3.020529 2.506163 1.401877 27 C 7.214765 5.983916 4.404029 3.775786 2.422034 28 C 7.411003 6.328359 5.211822 4.262486 2.793313 29 C 6.472130 5.548189 4.963124 3.755767 2.422298 30 C 5.106602 4.163617 3.786847 2.476663 1.402607 31 C 8.790840 7.742621 6.616354 5.692500 4.223348 32 H 6.502911 7.735271 9.821903 9.945027 11.277904 33 H 4.637032 5.287557 6.667244 7.258630 8.708388 34 H 3.893894 4.637661 6.308404 6.644259 8.017181 35 H 6.067515 7.172164 9.304199 9.052367 10.107965 36 H 1.084643 2.091680 4.463991 3.868407 4.922051 37 H 4.846267 3.493208 1.082204 2.235282 2.934156 38 H 6.192418 4.836668 2.719751 2.743407 2.166912 39 H 8.149539 6.874150 5.063270 4.654448 3.407426 40 H 6.958860 6.193796 5.908884 4.626134 3.408114 41 H 4.480498 3.775399 4.057762 2.666171 2.149823 42 H 2.688138 3.861844 6.050371 5.861793 7.054363 43 H 2.821206 3.518235 5.219286 5.415076 6.736281 26 27 28 29 30 26 C 0.000000 27 C 1.386742 0.000000 28 C 2.410628 1.401775 0.000000 29 C 2.794248 2.431541 1.402381 0.000000 30 C 2.420045 2.793742 2.410233 1.385961 0.000000 31 C 3.716944 2.450174 1.430036 2.452159 3.717462 32 H 12.418706 13.662772 13.870398 12.865330 11.540689 33 H 9.556782 10.913538 11.476339 10.788473 9.415186 34 H 9.052815 10.333467 10.686013 9.832701 8.480220 35 H 11.396332 12.433363 12.319276 11.143762 9.981276 36 H 6.240631 7.313543 7.307019 6.223736 4.926392 37 H 2.888055 4.217483 5.256569 5.291501 4.302215 38 H 1.085206 2.132538 3.387854 3.879300 3.410246 39 H 2.150661 1.084985 2.158360 3.413056 3.878692 40 H 3.879335 3.412951 2.158795 1.085116 2.150497 41 H 3.398871 3.878386 3.398068 2.148573 1.084727 42 H 8.216179 9.373220 9.519605 8.542090 7.259303 43 H 7.695048 8.959042 9.363988 8.600055 7.276809 31 32 33 34 35 31 C 0.000000 32 H 15.225712 0.000000 33 H 12.897790 4.165148 0.000000 34 H 12.074260 4.935621 3.522274 0.000000 35 H 13.535440 5.483952 6.987609 4.271319 0.000000 36 H 8.624070 6.660733 5.415421 4.526442 5.884122 37 H 6.588012 10.684174 7.295736 7.062702 10.237853 38 H 4.580639 12.424219 9.275686 8.986647 11.691889 39 H 2.670591 14.552540 11.631048 11.165519 13.425802 40 H 2.673262 13.203968 11.423742 10.333200 11.242045 41 H 4.597676 10.787735 8.986591 7.897624 9.074719 42 H 10.844108 4.591824 3.832935 4.509029 6.123633 43 H 10.742055 5.158594 2.779320 4.416150 7.177195 36 37 38 39 40 36 H 0.000000 37 H 5.543768 0.000000 38 H 6.587547 2.233029 0.000000 39 H 8.312107 4.668133 2.458425 0.000000 40 H 6.555693 6.315006 4.964344 4.306432 0.000000 41 H 4.127432 4.782183 4.303293 4.963353 2.484519 42 H 2.688352 7.025578 8.351928 10.285068 8.913381 43 H 3.394809 6.045354 7.605060 9.755091 9.167089 41 42 43 41 H 0.000000 42 H 6.564939 0.000000 43 H 6.809141 1.784960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398158 0.0578721 0.0550370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.9173683890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.8725445526 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.006034 -0.003917 0.003056 Rot= 1.000000 0.000105 -0.000009 -0.000225 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1891 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1917 45. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58531823 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000109983 -0.000172220 0.000069079 2 9 -0.000000400 -0.000027021 0.000077436 3 9 -0.000072399 -0.000034436 -0.000223181 4 8 -0.000219947 -0.000399469 -0.000011081 5 1 0.000243105 -0.000010377 -0.000075742 6 7 -0.000103520 -0.000431057 -0.000070214 7 7 -0.000044351 0.000467584 0.000144749 8 7 0.000142499 0.000028995 -0.000436958 9 7 -0.000053163 0.000108840 -0.000208807 10 7 0.000019932 -0.000170873 0.000178635 11 6 0.000046864 -0.000257501 0.000710062 12 6 -0.000013130 0.000045254 -0.000327638 13 6 -0.000010608 0.000127802 -0.000026118 14 6 0.000056374 0.000350179 0.000066957 15 6 -0.000151313 -0.000102955 -0.000114566 16 6 0.000073372 0.000063709 -0.000033490 17 6 0.000008431 -0.000250442 -0.000150918 18 6 -0.000012083 0.000368871 0.000003876 19 6 0.000072860 -0.000274771 0.000072814 20 6 -0.000032900 0.000452963 0.000222544 21 6 0.000097520 -0.000039016 -0.000069603 22 6 0.000086492 0.000074353 0.000141091 23 6 0.000083631 0.000060764 0.000070666 24 6 -0.000006154 -0.000188279 0.000046918 25 6 -0.000006187 -0.000000839 0.000029666 26 6 0.000012142 -0.000120613 0.000048911 27 6 0.000021572 -0.000101802 0.000018883 28 6 0.000031433 -0.000226507 0.000146896 29 6 -0.000012113 0.000153731 -0.000039989 30 6 -0.000030946 0.000099782 0.000077930 31 6 -0.000038100 0.000367455 -0.000377778 32 1 -0.000031496 -0.000030992 0.000100836 33 1 0.000029189 0.000040933 -0.000036966 34 1 -0.000020234 0.000032600 0.000004799 35 1 0.000003479 -0.000024389 0.000021397 36 1 -0.000014810 -0.000025870 0.000017118 37 1 0.000005811 0.000022428 -0.000038799 38 1 -0.000022381 0.000058579 0.000023627 39 1 0.000010342 -0.000004010 -0.000048463 40 1 0.000010466 -0.000022643 -0.000026476 41 1 -0.000018669 -0.000003691 0.000049894 42 1 0.000039027 -0.000058649 0.000024042 43 1 -0.000069655 0.000053602 -0.000052037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710062 RMS 0.000157096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556857 RMS 0.000113310 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= -1.14D-05 DEPred=-1.85D-05 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 6.5559D-01 8.0777D-02 Trust test= 6.18D-01 RLast= 2.69D-02 DXMaxT set to 3.90D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00288 0.00862 0.01106 0.01158 0.01174 Eigenvalues --- 0.01286 0.01479 0.01574 0.01689 0.01703 Eigenvalues --- 0.01785 0.01798 0.01834 0.02017 0.02036 Eigenvalues --- 0.02064 0.02065 0.02108 0.02124 0.02131 Eigenvalues --- 0.02133 0.02166 0.02167 0.02173 0.02196 Eigenvalues --- 0.02199 0.02200 0.02241 0.02256 0.02283 Eigenvalues --- 0.02325 0.02450 0.02476 0.02514 0.02606 Eigenvalues --- 0.03274 0.04728 0.05496 0.06465 0.07068 Eigenvalues --- 0.07723 0.08236 0.09207 0.12548 0.13324 Eigenvalues --- 0.15590 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16016 0.16123 Eigenvalues --- 0.16247 0.17206 0.19789 0.21966 0.22074 Eigenvalues --- 0.22670 0.23007 0.23335 0.23507 0.23603 Eigenvalues --- 0.23709 0.24018 0.24428 0.24929 0.24952 Eigenvalues --- 0.24993 0.24996 0.25345 0.25650 0.25869 Eigenvalues --- 0.26866 0.27776 0.28345 0.32842 0.33803 Eigenvalues --- 0.34364 0.34473 0.34896 0.35051 0.35150 Eigenvalues --- 0.35274 0.35306 0.35350 0.35402 0.35546 Eigenvalues --- 0.35734 0.35789 0.35932 0.36166 0.36996 Eigenvalues --- 0.40059 0.41016 0.41549 0.42294 0.42687 Eigenvalues --- 0.43410 0.43627 0.44235 0.45320 0.45415 Eigenvalues --- 0.46413 0.46529 0.46649 0.47026 0.48038 Eigenvalues --- 0.48695 0.49621 0.50897 0.51592 0.52213 Eigenvalues --- 0.53704 0.53908 0.54262 0.55687 0.56354 Eigenvalues --- 0.59902 0.65736 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.22032341D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76012 0.20431 0.13330 -0.09773 Iteration 1 RMS(Cart)= 0.00552256 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001438 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 3.36032 0.00016 -0.00014 0.00062 0.00048 3.36080 R2 3.19263 0.00000 -0.00019 0.00053 0.00033 3.19297 R3 2.54718 -0.00004 0.00020 -0.00046 -0.00026 2.54691 R4 2.59070 -0.00020 0.00014 -0.00078 -0.00064 2.59006 R5 1.82764 -0.00023 -0.00001 -0.00019 -0.00020 1.82744 R6 2.66623 0.00041 -0.00029 0.00102 0.00074 2.66697 R7 2.56882 0.00012 -0.00003 0.00017 0.00015 2.56896 R8 2.49448 -0.00044 0.00007 -0.00050 -0.00043 2.49405 R9 2.55415 -0.00031 -0.00009 -0.00011 -0.00020 2.55395 R10 2.49487 -0.00008 0.00004 -0.00015 -0.00011 2.49476 R11 2.54496 0.00015 -0.00006 0.00027 0.00021 2.54517 R12 2.71834 -0.00005 0.00007 -0.00019 -0.00012 2.71821 R13 2.53423 -0.00003 0.00017 -0.00040 -0.00024 2.53400 R14 2.53216 0.00016 -0.00001 0.00035 0.00033 2.53250 R15 2.19732 0.00010 0.00000 0.00004 0.00004 2.19736 R16 2.04372 -0.00011 0.00000 -0.00015 -0.00015 2.04357 R17 2.04036 -0.00006 0.00000 -0.00008 -0.00007 2.04029 R18 2.92647 -0.00002 -0.00005 -0.00001 -0.00006 2.92641 R19 2.05565 -0.00004 0.00004 -0.00011 -0.00006 2.05559 R20 2.06507 -0.00010 0.00002 -0.00017 -0.00015 2.06491 R21 2.95471 0.00025 -0.00035 0.00126 0.00091 2.95563 R22 2.78723 0.00004 0.00003 -0.00011 -0.00008 2.78715 R23 2.64051 -0.00000 0.00003 -0.00007 -0.00004 2.64047 R24 2.63629 0.00026 -0.00034 0.00085 0.00051 2.63680 R25 2.62441 -0.00001 -0.00002 0.00004 0.00002 2.62443 R26 2.04762 -0.00003 -0.00002 -0.00001 -0.00003 2.04758 R27 2.64344 0.00022 -0.00016 0.00062 0.00046 2.64390 R28 2.60883 -0.00005 0.00029 -0.00075 -0.00046 2.60837 R29 2.05985 -0.00003 0.00002 -0.00009 -0.00007 2.05978 R30 2.58449 -0.00016 0.00022 -0.00061 -0.00039 2.58410 R31 2.61436 0.00017 0.00014 0.00010 0.00024 2.61460 R32 2.04968 -0.00002 0.00004 -0.00011 -0.00006 2.04961 R33 2.64874 -0.00006 0.00013 -0.00047 -0.00034 2.64840 R34 2.04507 -0.00004 0.00003 -0.00011 -0.00008 2.04499 R35 2.77675 0.00009 -0.00003 0.00018 0.00016 2.77690 R36 2.64916 0.00007 -0.00002 0.00012 0.00010 2.64926 R37 2.65054 0.00012 -0.00009 0.00026 0.00017 2.65072 R38 2.62056 -0.00005 0.00009 -0.00020 -0.00011 2.62045 R39 2.05074 -0.00006 -0.00000 -0.00008 -0.00009 2.05066 R40 2.64897 0.00009 -0.00007 0.00021 0.00014 2.64911 R41 2.05032 -0.00004 -0.00001 -0.00003 -0.00004 2.05028 R42 2.65012 0.00005 -0.00002 0.00009 0.00007 2.65018 R43 2.70238 -0.00011 0.00005 -0.00023 -0.00017 2.70220 R44 2.61909 -0.00010 0.00008 -0.00023 -0.00015 2.61894 R45 2.05057 -0.00003 -0.00002 -0.00001 -0.00002 2.05055 R46 2.04984 -0.00004 0.00001 -0.00008 -0.00007 2.04977 A1 1.55124 0.00001 0.00022 -0.00038 -0.00016 1.55109 A2 1.89959 0.00010 0.00002 0.00022 0.00024 1.89982 A3 1.78801 -0.00040 -0.00015 -0.00064 -0.00079 1.78722 A4 1.78558 -0.00053 -0.00009 -0.00095 -0.00105 1.78454 A5 1.91605 0.00029 0.00005 0.00046 0.00051 1.91656 A6 2.10895 -0.00013 0.00014 -0.00051 -0.00037 2.10858 A7 2.24979 -0.00016 -0.00019 -0.00006 -0.00025 2.24954 A8 1.95624 0.00002 0.00021 -0.00026 -0.00005 1.95619 A9 2.01013 0.00056 0.00013 0.00103 0.00116 2.01129 A10 2.15133 -0.00026 -0.00008 -0.00043 -0.00051 2.15082 A11 2.12168 -0.00030 -0.00005 -0.00059 -0.00064 2.12104 A12 1.92488 0.00009 0.00006 0.00011 0.00016 1.92505 A13 2.21922 -0.00006 -0.00002 -0.00010 -0.00012 2.21910 A14 2.13909 -0.00003 -0.00004 -0.00001 -0.00004 2.13904 A15 1.93133 -0.00004 0.00006 -0.00007 -0.00002 1.93131 A16 1.87982 0.00005 -0.00011 0.00085 0.00075 1.88057 A17 1.91778 -0.00003 0.00004 -0.00062 -0.00059 1.91719 A18 1.92761 0.00008 -0.00000 0.00070 0.00069 1.92830 A19 1.88968 -0.00005 -0.00002 -0.00063 -0.00065 1.88903 A20 1.91782 -0.00002 0.00004 -0.00022 -0.00018 1.91764 A21 1.82943 -0.00014 0.00025 -0.00109 -0.00084 1.82859 A22 1.95218 0.00002 0.00006 -0.00011 -0.00005 1.95213 A23 1.96083 0.00009 0.00091 -0.00104 -0.00012 1.96070 A24 1.90522 0.00012 -0.00050 0.00100 0.00050 1.90572 A25 1.94986 -0.00003 -0.00042 0.00069 0.00028 1.95014 A26 1.86715 -0.00005 -0.00034 0.00059 0.00025 1.86741 A27 2.08520 -0.00006 0.00030 -0.00069 -0.00039 2.08481 A28 2.12244 0.00011 -0.00037 0.00070 0.00033 2.12277 A29 2.07059 -0.00005 0.00006 0.00001 0.00007 2.07066 A30 2.07597 0.00009 -0.00016 0.00058 0.00042 2.07639 A31 2.13258 -0.00004 0.00007 -0.00030 -0.00023 2.13235 A32 2.07253 -0.00005 0.00012 -0.00030 -0.00018 2.07235 A33 2.06788 -0.00004 -0.00001 -0.00002 -0.00003 2.06785 A34 2.09071 0.00010 -0.00002 0.00027 0.00026 2.09097 A35 2.12349 -0.00007 0.00001 -0.00027 -0.00026 2.12323 A36 2.06599 -0.00007 0.00034 -0.00103 -0.00068 2.06530 A37 2.06861 0.00002 -0.00022 0.00055 0.00033 2.06894 A38 2.14728 0.00005 -0.00013 0.00047 0.00034 2.14762 A39 2.10137 0.00018 -0.00066 0.00212 0.00147 2.10283 A40 2.05725 0.00015 -0.00051 0.00135 0.00084 2.05808 A41 2.10016 -0.00006 0.00013 -0.00005 0.00009 2.10025 A42 2.12456 -0.00009 0.00038 -0.00141 -0.00103 2.12353 A43 2.22234 0.00031 0.00069 -0.00018 0.00051 2.22284 A44 2.04769 -0.00013 -0.00051 0.00049 -0.00002 2.04767 A45 2.01316 -0.00018 -0.00018 -0.00031 -0.00049 2.01267 A46 1.96731 -0.00005 -0.00026 0.00031 0.00005 1.96736 A47 2.19467 0.00022 0.00043 -0.00019 0.00025 2.19492 A48 2.11977 -0.00017 -0.00013 -0.00015 -0.00029 2.11949 A49 1.94909 0.00003 -0.00004 0.00010 0.00006 1.94915 A50 2.10289 -0.00003 0.00001 -0.00015 -0.00014 2.10275 A51 2.23107 0.00000 0.00000 0.00007 0.00007 2.23113 A52 2.00081 -0.00001 -0.00013 0.00022 0.00009 2.00091 A53 2.09595 0.00003 0.00012 -0.00021 -0.00009 2.09587 A54 2.18630 -0.00002 0.00002 -0.00002 -0.00001 2.18630 A55 2.12168 -0.00004 0.00002 -0.00012 -0.00010 2.12158 A56 2.07946 0.00003 -0.00003 0.00013 0.00010 2.07956 A57 2.08204 0.00001 0.00001 -0.00001 -0.00000 2.08204 A58 2.10449 -0.00002 -0.00001 0.00000 -0.00000 2.10449 A59 2.10630 0.00003 -0.00000 0.00006 0.00005 2.10635 A60 2.07232 -0.00001 0.00001 -0.00006 -0.00005 2.07227 A61 2.08823 -0.00003 -0.00000 -0.00006 -0.00006 2.08817 A62 2.10228 -0.00002 0.00002 -0.00009 -0.00007 2.10221 A63 2.09267 0.00005 -0.00002 0.00015 0.00013 2.09280 A64 2.09878 0.00007 0.00001 0.00011 0.00011 2.09890 A65 2.09117 0.00007 0.00005 -0.00003 0.00002 2.09119 A66 2.09323 -0.00014 -0.00005 -0.00008 -0.00013 2.09310 A67 2.08788 -0.00006 -0.00001 -0.00008 -0.00009 2.08778 A68 2.09231 0.00005 -0.00000 0.00014 0.00013 2.09244 A69 2.10299 0.00000 0.00001 -0.00005 -0.00004 2.10296 A70 2.10493 0.00003 0.00001 0.00004 0.00005 2.10498 A71 2.07791 0.00002 0.00001 0.00003 0.00005 2.07795 A72 2.10034 -0.00004 -0.00002 -0.00007 -0.00009 2.10025 A73 3.14688 -0.00050 -0.00279 -0.00372 -0.00651 3.14037 A74 3.14070 0.00004 0.00028 0.00108 0.00136 3.14207 D1 -0.00549 -0.00006 -0.00242 0.00146 -0.00096 -0.00645 D2 3.07911 -0.00004 -0.00172 0.00089 -0.00083 3.07828 D3 -0.00137 0.00005 0.00252 -0.00177 0.00075 -0.00062 D4 3.12387 0.00001 0.00087 -0.00085 0.00002 3.12389 D5 -2.88396 0.00000 0.00029 0.00072 0.00101 -2.88295 D6 -0.82173 0.00007 -0.00012 0.00120 0.00108 -0.82065 D7 1.27850 0.00008 0.00013 0.00116 0.00128 1.27979 D8 0.00450 -0.00005 -0.00065 -0.00023 -0.00088 0.00362 D9 3.13626 0.00002 0.00012 0.00012 0.00024 3.13650 D10 -0.01179 0.00003 0.00043 0.00005 0.00048 -0.01130 D11 3.12869 0.00003 0.00008 0.00046 0.00054 3.12924 D12 -0.01164 -0.00003 -0.00028 -0.00025 -0.00052 -0.01216 D13 -3.02619 -0.00000 -0.00028 0.00058 0.00030 -3.02589 D14 0.00439 0.00005 0.00059 0.00030 0.00088 0.00528 D15 -3.12754 -0.00002 -0.00017 -0.00005 -0.00022 -3.12777 D16 0.01554 0.00000 -0.00011 0.00013 0.00003 0.01557 D17 -3.12500 0.00001 0.00022 -0.00026 -0.00003 -3.12503 D18 3.01687 -0.00002 -0.00007 -0.00081 -0.00088 3.01598 D19 -0.12367 -0.00002 0.00026 -0.00120 -0.00094 -0.12461 D20 1.74738 0.00009 0.00006 0.00105 0.00111 1.74848 D21 -0.36119 -0.00001 0.00009 -0.00029 -0.00020 -0.36139 D22 -2.44992 -0.00001 0.00009 -0.00018 -0.00009 -2.45001 D23 -1.24040 0.00009 0.00002 0.00202 0.00205 -1.23836 D24 2.93422 -0.00002 0.00006 0.00068 0.00074 2.93496 D25 0.84549 -0.00001 0.00006 0.00079 0.00085 0.84634 D26 0.01109 0.00005 0.00161 -0.00071 0.00090 0.01199 D27 -3.07629 0.00002 0.00092 -0.00017 0.00076 -3.07553 D28 -0.01240 -0.00001 0.00034 -0.00067 -0.00033 -0.01273 D29 -3.13874 -0.00001 -0.00039 0.00014 -0.00025 -3.13899 D30 1.21089 -0.00009 -0.00418 -0.00201 -0.00619 1.20470 D31 -0.88295 -0.00009 -0.00413 -0.00178 -0.00592 -0.88887 D32 -2.94440 -0.00008 -0.00315 -0.00357 -0.00672 -2.95112 D33 -2.99237 0.00000 -0.00428 -0.00055 -0.00483 -2.99720 D34 1.19698 0.00000 -0.00423 -0.00032 -0.00456 1.19242 D35 -0.86447 0.00001 -0.00325 -0.00211 -0.00536 -0.86983 D36 -0.89184 -0.00000 -0.00424 -0.00080 -0.00504 -0.89688 D37 -2.98568 -0.00001 -0.00420 -0.00057 -0.00477 -2.99045 D38 1.23606 0.00000 -0.00321 -0.00236 -0.00557 1.23049 D39 -0.08264 0.00005 0.00178 -0.00366 -0.00188 -0.08452 D40 -3.11594 0.00005 0.00188 -0.00382 -0.00194 -3.11788 D41 1.93382 -0.00004 0.00182 -0.00445 -0.00263 1.93120 D42 -1.09948 -0.00005 0.00192 -0.00461 -0.00269 -1.10217 D43 -2.23672 -0.00004 0.00084 -0.00270 -0.00186 -2.23859 D44 1.01316 -0.00005 0.00094 -0.00286 -0.00192 1.01124 D45 0.13128 -0.00004 0.00065 -0.00005 0.00060 0.13188 D46 -3.00980 -0.00004 0.00059 -0.00013 0.00046 -3.00934 D47 -1.91909 0.00010 0.00001 0.00155 0.00156 -1.91753 D48 1.22301 0.00010 -0.00005 0.00148 0.00142 1.22444 D49 2.28001 0.00001 0.00107 -0.00044 0.00063 2.28065 D50 -0.86107 0.00000 0.00100 -0.00051 0.00049 -0.86058 D51 -3.06242 -0.00001 -0.00004 -0.00014 -0.00018 -3.06260 D52 0.00863 0.00001 0.00046 -0.00045 0.00000 0.00864 D53 -0.02590 -0.00000 -0.00017 0.00006 -0.00010 -0.02600 D54 3.04516 0.00002 0.00033 -0.00025 0.00008 3.04524 D55 0.02138 0.00008 0.00011 0.00215 0.00225 0.02363 D56 3.11010 -0.00000 0.00022 -0.00026 -0.00005 3.11005 D57 -3.01280 0.00008 0.00019 0.00203 0.00222 -3.01059 D58 0.07592 -0.00001 0.00030 -0.00038 -0.00008 0.07584 D59 3.13684 0.00004 0.00041 0.00020 0.00061 3.13745 D60 -0.05540 -0.00000 -0.00002 -0.00016 -0.00018 -0.05558 D61 0.06333 0.00001 -0.00007 0.00050 0.00043 0.06377 D62 -3.12891 -0.00002 -0.00050 0.00014 -0.00036 -3.12927 D63 -3.10516 -0.00003 -0.00032 0.00006 -0.00026 -3.10542 D64 0.08965 -0.00003 -0.00031 0.00020 -0.00012 0.08954 D65 0.08773 0.00002 0.00012 0.00043 0.00056 0.08829 D66 -3.00064 0.00002 0.00013 0.00057 0.00070 -2.99994 D67 -0.03771 -0.00002 -0.00000 -0.00071 -0.00071 -0.03842 D68 3.04810 -0.00003 -0.00001 -0.00085 -0.00086 3.04724 D69 3.04377 -0.00006 -0.00012 -0.00173 -0.00184 3.04193 D70 -0.04367 0.00002 -0.00021 0.00070 0.00049 -0.04318 D71 0.07199 0.00000 -0.00013 0.00037 0.00024 0.07223 D72 -3.13122 0.00003 0.00063 -0.00024 0.00039 -3.13083 D73 -3.07010 0.00001 -0.00007 0.00044 0.00037 -3.06973 D74 0.00987 0.00003 0.00069 -0.00017 0.00053 0.01040 D75 0.00813 -0.00003 -0.00223 0.00181 -0.00042 0.00771 D76 3.13356 -0.00003 -0.00146 0.00095 -0.00051 3.13305 D77 -3.11562 0.00001 -0.00043 0.00081 0.00038 -3.11524 D78 0.00980 0.00001 0.00035 -0.00005 0.00029 0.01010 D79 -2.97467 -0.00000 0.00056 -0.00086 -0.00030 -2.97497 D80 0.16458 -0.00000 0.00041 -0.00057 -0.00016 0.16442 D81 0.18392 -0.00001 -0.00025 0.00004 -0.00021 0.18370 D82 -2.96002 -0.00000 -0.00040 0.00033 -0.00007 -2.96010 D83 -3.13831 0.00000 -0.00011 0.00022 0.00011 -3.13820 D84 0.01707 -0.00000 -0.00012 0.00016 0.00005 0.01712 D85 0.00563 -0.00000 0.00004 -0.00007 -0.00003 0.00560 D86 -3.12218 -0.00000 0.00004 -0.00013 -0.00009 -3.12227 D87 3.13851 0.00000 0.00012 -0.00020 -0.00007 3.13844 D88 -0.00100 0.00000 0.00013 -0.00015 -0.00002 -0.00103 D89 -0.00538 0.00000 -0.00002 0.00009 0.00006 -0.00531 D90 3.13830 0.00001 -0.00002 0.00013 0.00011 3.13841 D91 -0.00199 0.00000 -0.00004 0.00006 0.00002 -0.00197 D92 -3.13886 -0.00000 0.00001 -0.00008 -0.00006 -3.13892 D93 3.12608 0.00000 -0.00004 0.00011 0.00008 3.12616 D94 -0.01078 0.00000 0.00002 -0.00002 -0.00001 -0.01079 D95 -0.00197 -0.00000 0.00002 -0.00006 -0.00004 -0.00201 D96 -3.14143 -0.00000 0.00007 -0.00022 -0.00014 -3.14157 D97 3.13492 0.00000 -0.00003 0.00007 0.00004 3.13496 D98 -0.00454 -0.00000 0.00002 -0.00008 -0.00006 -0.00459 D99 0.00223 0.00000 -0.00001 0.00008 0.00007 0.00230 D100 -3.14109 -0.00000 0.00001 -0.00005 -0.00004 -3.14113 D101 -3.14150 0.00000 -0.00006 0.00023 0.00017 -3.14133 D102 -0.00164 0.00000 -0.00004 0.00010 0.00007 -0.00158 D103 0.00148 -0.00000 0.00001 -0.00009 -0.00008 0.00140 D104 3.14096 -0.00001 0.00000 -0.00013 -0.00013 3.14083 D105 -3.13837 0.00000 -0.00001 0.00004 0.00002 -3.13835 D106 0.00111 -0.00000 -0.00002 -0.00000 -0.00003 0.00109 Item Value Threshold Converged? Maximum Force 0.000557 0.000002 NO RMS Force 0.000113 0.000001 NO Maximum Displacement 0.034745 0.000006 NO RMS Displacement 0.005522 0.000004 NO Predicted change in Energy=-6.102955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183978 5.329788 7.762475 2 9 0 -0.091607 7.413516 1.283396 3 9 0 2.993310 10.138800 4.856724 4 8 0 2.689216 5.905999 5.075782 5 1 0 1.738373 5.737039 5.025602 6 7 0 4.831054 6.191531 1.547904 7 7 0 4.815453 8.204754 2.581380 8 7 0 4.680127 7.205573 3.481300 9 7 0 1.875466 7.711260 8.780651 10 7 0 -0.079799 9.160639 15.979878 11 6 0 4.905654 7.544750 1.441597 12 6 0 4.680152 6.017224 2.847405 13 6 0 4.405487 7.491508 4.863999 14 6 0 2.900510 7.297972 5.173387 15 6 0 2.053846 8.090242 4.123758 16 6 0 1.300372 7.389196 3.178671 17 6 0 0.628272 8.099933 2.192838 18 6 0 0.634212 9.498694 2.162946 19 6 0 1.416107 10.170234 3.081030 20 6 0 2.128325 9.479890 4.022350 21 6 0 2.543787 7.827278 6.503013 22 6 0 2.191048 7.103138 7.627960 23 6 0 1.760822 5.488369 9.390571 24 6 0 1.643562 6.833423 9.766346 25 6 0 1.279218 7.311008 11.107435 26 6 0 1.222540 6.441456 12.205649 27 6 0 0.872392 6.913302 13.461693 28 6 0 0.575051 8.272413 13.633707 29 6 0 0.633231 9.152074 12.543026 30 6 0 0.983982 8.669807 11.292000 31 6 0 0.213574 8.762961 14.927320 32 1 0 5.037727 8.058838 0.499409 33 1 0 4.568333 5.079522 3.370765 34 1 0 1.273939 6.306365 3.149910 35 1 0 -0.015931 10.007158 1.451010 36 1 0 2.554184 8.904469 6.629218 37 1 0 1.599062 4.611381 10.003594 38 1 0 1.463867 5.389574 12.092160 39 1 0 0.831599 6.238939 14.310642 40 1 0 0.402295 10.203028 12.683068 41 1 0 1.031911 9.339759 10.440282 42 1 0 4.704361 8.519698 5.055700 43 1 0 4.975937 6.813499 5.503448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176258 0.000000 3 F 5.676708 5.450923 0.000000 4 O 2.793852 4.938398 4.249361 0.000000 5 H 2.802658 4.490380 4.580273 0.967041 0.000000 6 N 6.809589 5.078957 5.468686 4.137018 4.676069 7 N 6.483350 5.137125 3.498275 4.003398 4.640286 8 N 5.298848 5.257706 3.652528 2.862689 3.632544 9 N 2.608308 7.756730 4.747603 4.200858 4.244612 10 N 9.344828 14.799972 11.581251 11.711509 11.619938 11 C 7.229598 5.001487 4.695662 4.561294 5.113177 12 C 5.555301 5.212048 4.885712 2.990294 3.671118 13 C 4.243737 5.748970 3.000409 2.346120 3.196526 14 C 3.330247 4.908986 2.859929 1.411297 1.951644 15 C 4.569169 3.623338 2.369900 2.465961 2.539766 16 C 5.102272 2.351651 3.638987 2.779891 2.516471 17 C 6.412081 1.347768 4.104470 4.167998 3.852291 18 C 7.150964 2.376633 3.637516 5.061138 4.854279 19 C 6.777572 3.619970 2.375216 4.876838 4.851643 20 C 5.587037 4.086547 1.370600 3.767893 3.894549 21 C 2.820135 5.861818 2.873235 2.397802 2.683382 22 C 1.778458 6.749840 4.187914 2.862678 2.973787 23 C 1.689646 8.536040 6.610697 4.433254 4.372104 24 C 2.562902 8.678005 6.070563 4.894375 4.866796 25 C 3.991564 9.919749 7.071486 6.351614 6.298960 26 C 4.679954 11.043890 8.415028 7.298826 7.232936 27 C 6.058784 12.226628 9.431206 8.639388 8.561609 28 C 6.761586 12.398077 9.293375 9.127305 9.048807 29 C 6.314139 11.416096 8.100793 8.397846 8.330394 30 C 5.005323 10.144324 6.899864 7.013404 6.959740 31 C 8.185608 13.713891 10.537399 10.551960 10.465431 32 H 8.267026 5.228876 5.243289 5.576146 6.063242 33 H 5.003489 5.614239 5.503187 2.668563 3.343574 34 H 4.801836 2.564054 4.533984 2.423279 2.014460 35 H 8.157940 2.600154 4.546620 6.105432 5.838597 36 H 3.768245 6.148249 2.204119 3.379678 3.642767 37 H 2.425046 9.314085 7.680271 5.210356 5.105577 38 H 4.389568 11.106090 8.788964 7.141271 7.080419 39 H 6.747887 13.112631 10.452679 9.425722 9.342704 40 H 7.150881 11.746396 8.244340 9.031349 8.964761 41 H 4.957598 9.424504 5.971740 6.581431 6.541976 42 H 4.884106 6.201228 2.364060 3.300399 4.067086 43 H 3.885826 6.621847 3.925136 2.497108 3.445131 6 7 8 9 10 6 N 0.000000 7 N 2.263047 0.000000 8 N 2.188397 1.351492 0.000000 9 N 7.959755 6.878809 6.017055 0.000000 10 N 15.531064 14.296746 13.516420 7.599516 0.000000 11 C 1.359436 1.320169 2.079974 7.941755 15.454043 12 C 1.319795 2.207795 1.346847 6.777862 14.317822 13 C 3.587134 2.426343 1.438416 4.667918 12.102337 14 C 4.253861 3.347799 2.457382 3.772781 11.363627 15 C 4.237099 3.165204 2.844775 4.675692 12.094039 16 C 4.069339 3.657552 3.398242 5.640624 12.996683 17 C 4.660613 4.206475 4.344829 6.716088 13.845899 18 C 5.378577 4.396834 4.833828 6.966323 13.839498 19 C 5.462821 3.958322 4.427557 6.224407 13.024489 20 C 4.923508 3.304999 3.460772 5.082659 12.163890 21 C 5.697400 4.547764 3.752494 2.376498 9.923307 22 C 6.690870 5.793878 4.837436 1.340933 8.896325 23 C 8.451520 7.941951 6.811065 2.307897 7.764819 24 C 8.838265 7.972777 6.990066 1.340139 6.855209 25 C 10.259308 9.273476 8.350762 2.435085 5.385978 26 C 11.254838 10.423281 9.415575 3.710705 4.830615 27 C 12.574988 11.644603 10.686089 4.853355 3.506914 28 C 12.981150 11.838053 11.002779 5.055505 2.592738 29 C 12.135866 10.845403 10.113412 4.215989 3.510048 30 C 10.765185 9.527399 8.764274 2.832037 4.832054 31 C 14.385484 13.187536 12.384947 6.453643 1.162795 32 H 2.151485 2.098881 3.122117 8.871283 16.341602 33 H 2.151373 3.232842 2.131856 6.591240 14.044586 34 H 3.902906 4.058254 3.538433 5.834449 13.213158 35 H 6.169414 5.279078 5.833003 7.910257 14.553648 36 H 6.193862 4.689129 4.161162 2.552071 9.717938 37 H 9.189197 8.851370 7.665710 3.343836 7.696122 38 H 11.097857 10.469637 9.369583 4.065186 5.631890 39 H 13.374804 12.542372 11.533438 5.817061 3.486162 40 H 12.637162 11.203265 10.580978 4.858806 3.491124 41 H 10.169524 8.795781 8.141969 2.473454 5.652885 42 H 4.212012 2.496756 2.050913 4.746733 11.943059 43 H 4.006764 3.240343 2.080939 4.599886 11.866976 11 12 13 14 15 11 C 0.000000 12 C 2.088177 0.000000 13 C 3.459167 2.513087 0.000000 14 C 4.243555 3.196502 1.548591 0.000000 15 C 3.952766 3.581056 2.537057 1.564050 0.000000 16 C 4.004958 3.662644 3.534479 2.558839 1.397275 17 C 4.378195 4.602593 4.666116 3.832738 2.400168 18 C 4.752206 5.381333 5.054404 4.363719 2.800693 19 C 4.664531 5.287349 4.392146 3.851143 2.412543 20 C 4.256596 4.458965 3.138073 2.584942 1.395332 21 C 5.592510 4.604760 2.503005 1.474898 2.443368 22 C 6.770169 5.498049 3.562871 2.562465 3.643162 23 C 8.792318 7.184371 5.612190 4.728445 5.881745 24 C 8.969319 7.599921 5.665184 4.784454 5.795406 25 C 10.326379 9.025981 6.984743 6.151560 7.069583 26 C 11.430110 9.985579 8.070538 7.280242 8.290147 27 C 12.694434 11.312166 9.313293 8.541502 9.485676 28 C 12.958826 11.759338 9.601553 8.828042 9.625962 29 C 12.003283 10.964028 8.715208 7.930311 8.604052 30 C 10.661881 9.592135 7.376603 6.556862 7.270777 31 C 14.330540 13.168665 10.975389 10.222771 10.979804 32 H 1.081410 3.131953 4.446486 5.195448 4.694724 33 H 3.148464 1.079673 2.841469 3.309471 3.994256 34 H 4.200153 3.431821 3.761550 2.779114 2.176890 35 H 5.503230 6.318441 6.125841 5.449900 3.886146 36 H 5.855738 5.211337 2.922290 2.195501 2.681536 37 H 9.635663 7.917105 6.525840 5.678243 6.847027 38 H 11.398473 9.808360 8.081929 7.319519 8.434282 39 H 13.561541 12.094061 10.177459 9.428223 10.425633 40 H 12.398280 11.513525 9.193243 8.430643 8.969574 41 H 9.960134 9.055423 6.774362 5.949853 6.519519 42 H 3.748704 3.337593 1.087772 2.181821 2.842214 43 H 4.127748 2.788567 1.092705 2.156630 3.474512 16 17 18 19 20 16 C 0.000000 17 C 1.388788 0.000000 18 C 2.434224 1.399092 0.000000 19 C 2.785157 2.386569 1.380292 0.000000 20 C 2.401728 2.738896 2.385395 1.367448 0.000000 21 C 3.576206 4.724527 5.027554 4.297800 3.009556 22 C 4.546571 5.742510 6.166751 5.539151 4.318948 23 C 6.512516 7.740174 8.342093 7.864414 6.699634 24 C 6.619979 7.745507 8.119985 7.475259 6.342892 25 C 7.929178 8.973081 9.230704 8.521567 7.458114 26 C 9.076927 10.166616 10.514216 9.859003 8.776042 27 C 10.302921 11.333789 11.593217 10.893182 9.862350 28 C 10.517316 11.442293 11.536274 10.754910 9.810650 29 C 9.552170 10.403529 10.385866 9.548765 8.657060 30 C 8.219865 9.123926 9.173278 8.358113 7.403619 31 C 11.878515 12.758472 12.792478 11.990042 11.094983 32 H 4.647009 4.723630 4.922549 4.923301 4.784885 33 H 4.006378 5.102399 6.038644 5.994650 5.073602 34 H 1.083535 2.133017 3.402104 3.867097 3.400350 35 H 3.401645 2.145417 1.089988 2.175843 3.389341 36 H 3.971697 4.902844 4.897651 3.935356 2.703374 37 H 7.374622 8.609317 9.289377 8.880103 7.730316 38 H 9.136493 10.297614 10.777871 10.200856 9.071606 39 H 11.201055 12.261559 12.579010 11.912218 10.864356 40 H 9.952776 10.701354 10.546224 9.655466 8.860595 41 H 7.523813 8.349876 8.288409 7.415922 6.512420 42 H 4.048261 4.998668 5.088475 4.175669 2.936962 43 H 4.387003 5.614022 6.100804 5.459686 4.172791 21 22 23 24 25 21 C 0.000000 22 C 1.383585 0.000000 23 C 3.797567 2.428862 0.000000 24 C 3.528101 2.223777 1.401473 0.000000 25 C 4.802746 3.602970 2.549819 1.469474 0.000000 26 C 6.015501 4.725576 3.020395 2.506212 1.401930 27 C 7.214717 5.983923 4.403836 3.775801 2.422025 28 C 7.410861 6.328321 5.211636 4.262498 2.793241 29 C 6.472021 5.548225 4.963080 3.755910 2.422342 30 C 5.106588 4.163730 3.786879 2.476887 1.402698 31 C 8.790582 7.742485 6.616080 5.692419 4.223184 32 H 6.505123 7.735191 9.818257 9.944753 11.279001 33 H 4.632486 5.279225 6.654874 7.248029 8.697924 34 H 3.894739 4.639921 6.312845 6.647679 8.020694 35 H 6.068507 7.173479 9.306607 9.053802 10.109065 36 H 1.084609 2.091447 4.463657 3.867821 4.921289 37 H 4.846500 3.493270 1.082161 2.235115 2.934068 38 H 6.192511 4.836753 2.719656 2.743429 2.166953 39 H 8.149446 6.874095 5.062994 4.654387 3.407379 40 H 6.958681 6.193793 5.908818 4.626256 3.408136 41 H 4.480564 3.775610 4.057882 2.666463 2.149904 42 H 2.691141 3.865217 6.053469 5.865339 7.058048 43 H 2.818196 3.514690 5.215617 5.410862 6.731859 26 27 28 29 30 26 C 0.000000 27 C 1.386682 0.000000 28 C 2.410600 1.401850 0.000000 29 C 2.794379 2.431717 1.402417 0.000000 30 C 2.420168 2.793802 2.410132 1.385884 0.000000 31 C 3.716839 2.450172 1.429943 2.452015 3.717224 32 H 12.418037 13.663202 13.873387 12.870255 11.544962 33 H 9.544862 10.901815 11.465986 10.779660 9.406577 34 H 9.056892 10.337431 10.689424 9.835608 8.483134 35 H 11.397820 12.434532 12.319769 11.143850 9.981654 36 H 6.239895 7.312721 7.306116 6.222900 4.925661 37 H 2.887904 4.217267 5.256375 5.291449 4.302224 38 H 1.085161 2.132418 3.387790 3.879386 3.410348 39 H 2.150545 1.084962 2.158489 3.413234 3.878729 40 H 3.879453 3.413144 2.158897 1.085103 2.150394 41 H 3.398974 3.878410 3.397927 2.148419 1.084692 42 H 8.219729 9.376845 9.523369 8.545996 7.263277 43 H 7.690638 8.954480 9.359345 8.595562 7.272477 31 32 33 34 35 31 C 0.000000 32 H 15.229342 0.000000 33 H 12.887421 4.164293 0.000000 34 H 12.077525 4.925689 3.522351 0.000000 35 H 13.535569 5.499178 6.998753 4.271522 0.000000 36 H 8.623049 6.667656 5.413367 4.527113 5.885173 37 H 6.587737 10.678900 7.282180 7.067649 10.240572 38 H 4.580513 12.421325 9.262645 8.991130 11.693843 39 H 2.670755 14.551760 11.618449 11.169698 13.427134 40 H 2.673215 13.210841 11.416005 10.335610 11.241548 41 H 4.597378 10.793900 8.979642 7.899973 9.074713 42 H 10.847822 4.591657 3.833056 4.505405 6.122703 43 H 10.737312 5.157043 2.778697 4.416007 7.179169 36 37 38 39 40 36 H 0.000000 37 H 5.543399 0.000000 38 H 6.586882 2.232929 0.000000 39 H 8.311235 4.667827 2.458220 0.000000 40 H 6.554843 6.314931 4.964418 4.306658 0.000000 41 H 4.126863 4.782250 4.303400 4.963355 2.484298 42 H 2.692076 7.028476 8.355253 10.288543 8.917293 43 H 3.391814 6.041848 7.600877 9.750504 9.162644 41 42 43 41 H 0.000000 42 H 6.569103 0.000000 43 H 6.805120 1.784754 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3394493 0.0578837 0.0550187 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5242427626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4794406012 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.002647 0.002530 -0.002062 Rot= 1.000000 -0.000066 0.000004 0.000094 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2164. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2164. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2289 374. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532368 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000064626 -0.000051266 0.000060076 2 9 -0.000010524 -0.000036642 0.000003021 3 9 0.000002350 -0.000056364 -0.000029308 4 8 -0.000171444 -0.000181931 0.000089220 5 1 0.000146300 0.000000771 -0.000033408 6 7 0.000027662 -0.000093825 -0.000053799 7 7 -0.000006071 0.000085660 0.000017521 8 7 -0.000021599 0.000039282 -0.000084074 9 7 -0.000017071 0.000052026 -0.000046740 10 7 -0.000043729 0.000040995 0.000032694 11 6 -0.000024783 0.000000598 0.000105181 12 6 -0.000030990 -0.000003596 -0.000033651 13 6 -0.000027724 -0.000025945 0.000056842 14 6 -0.000058824 0.000189483 -0.000019564 15 6 0.000047273 -0.000045031 0.000007396 16 6 0.000049296 0.000046087 -0.000024868 17 6 -0.000018739 -0.000063999 -0.000059251 18 6 -0.000041040 0.000085862 -0.000002720 19 6 0.000041050 -0.000026951 0.000057113 20 6 0.000040459 0.000070785 0.000000519 21 6 0.000073066 -0.000039271 -0.000066333 22 6 0.000060328 0.000005694 -0.000010027 23 6 0.000055280 0.000000701 -0.000043087 24 6 -0.000021490 -0.000024644 0.000058101 25 6 -0.000014897 0.000015791 0.000013158 26 6 0.000018200 -0.000052767 -0.000009637 27 6 -0.000010455 -0.000030927 0.000071986 28 6 -0.000029076 0.000023337 -0.000013406 29 6 -0.000012485 0.000060742 -0.000007859 30 6 0.000009961 0.000010682 -0.000000053 31 6 0.000087013 -0.000086765 -0.000050769 32 1 -0.000006598 -0.000008419 0.000019880 33 1 0.000019679 0.000043082 -0.000007826 34 1 -0.000016879 0.000018284 0.000008676 35 1 0.000003201 -0.000018088 0.000002869 36 1 -0.000014490 0.000011266 0.000001717 37 1 0.000006571 0.000002364 -0.000015450 38 1 -0.000011954 0.000030218 0.000015087 39 1 0.000004026 0.000003295 -0.000023846 40 1 0.000006159 -0.000017273 -0.000014116 41 1 -0.000007979 -0.000001789 0.000018088 42 1 -0.000001394 -0.000009152 -0.000001510 43 1 -0.000013013 0.000037640 0.000012158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189483 RMS 0.000049178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178828 RMS 0.000035279 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= -5.45D-06 DEPred=-6.10D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 6.5559D-01 6.0218D-02 Trust test= 8.93D-01 RLast= 2.01D-02 DXMaxT set to 3.90D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00355 0.00874 0.01122 0.01153 0.01184 Eigenvalues --- 0.01280 0.01486 0.01574 0.01690 0.01735 Eigenvalues --- 0.01790 0.01796 0.01833 0.02023 0.02045 Eigenvalues --- 0.02064 0.02066 0.02101 0.02125 0.02132 Eigenvalues --- 0.02147 0.02166 0.02167 0.02182 0.02197 Eigenvalues --- 0.02200 0.02216 0.02254 0.02257 0.02290 Eigenvalues --- 0.02324 0.02446 0.02483 0.02516 0.02632 Eigenvalues --- 0.03285 0.05216 0.05502 0.06787 0.07171 Eigenvalues --- 0.07820 0.08349 0.09196 0.12023 0.12753 Eigenvalues --- 0.15678 0.15986 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16015 0.16090 Eigenvalues --- 0.16169 0.17266 0.20981 0.21841 0.22046 Eigenvalues --- 0.22770 0.22987 0.23287 0.23541 0.23608 Eigenvalues --- 0.23704 0.24024 0.24285 0.24926 0.24982 Eigenvalues --- 0.24994 0.25008 0.25375 0.25678 0.25894 Eigenvalues --- 0.26914 0.27825 0.28437 0.31397 0.34040 Eigenvalues --- 0.34378 0.34512 0.34893 0.35069 0.35245 Eigenvalues --- 0.35282 0.35307 0.35344 0.35385 0.35540 Eigenvalues --- 0.35731 0.35769 0.35895 0.35967 0.37058 Eigenvalues --- 0.39897 0.40969 0.41335 0.41549 0.42307 Eigenvalues --- 0.43487 0.43660 0.44241 0.45347 0.45380 Eigenvalues --- 0.46292 0.46515 0.46692 0.46792 0.47984 Eigenvalues --- 0.48606 0.49668 0.51387 0.51591 0.52129 Eigenvalues --- 0.53504 0.53881 0.54152 0.55808 0.56373 Eigenvalues --- 0.59820 0.64417 1.26183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.64903743D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69746 0.29287 0.05707 -0.10535 0.05795 Iteration 1 RMS(Cart)= 0.00464732 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36080 0.00004 -0.00013 0.00048 0.00035 3.36115 R2 3.19297 -0.00005 -0.00005 0.00012 0.00007 3.19304 R3 2.54691 0.00002 0.00003 -0.00016 -0.00013 2.54678 R4 2.59006 -0.00004 0.00005 -0.00029 -0.00024 2.58982 R5 1.82744 -0.00014 0.00001 -0.00023 -0.00022 1.82722 R6 2.66697 0.00018 -0.00013 0.00078 0.00065 2.66761 R7 2.56896 0.00004 -0.00001 0.00011 0.00010 2.56906 R8 2.49405 -0.00002 0.00012 -0.00030 -0.00018 2.49387 R9 2.55395 -0.00003 0.00009 -0.00016 -0.00006 2.55389 R10 2.49476 -0.00001 0.00001 -0.00007 -0.00006 2.49470 R11 2.54517 0.00001 -0.00006 0.00016 0.00011 2.54528 R12 2.71821 0.00001 0.00004 -0.00009 -0.00005 2.71816 R13 2.53400 0.00004 -0.00001 -0.00004 -0.00005 2.53394 R14 2.53250 0.00007 -0.00004 0.00020 0.00016 2.53266 R15 2.19736 0.00005 -0.00001 0.00004 0.00004 2.19740 R16 2.04357 -0.00002 0.00004 -0.00012 -0.00008 2.04348 R17 2.04029 -0.00004 0.00001 -0.00010 -0.00010 2.04019 R18 2.92641 -0.00008 0.00003 -0.00025 -0.00022 2.92619 R19 2.05559 -0.00001 -0.00001 -0.00003 -0.00004 2.05555 R20 2.06491 -0.00002 0.00003 -0.00012 -0.00009 2.06482 R21 2.95563 -0.00004 0.00003 -0.00001 0.00002 2.95564 R22 2.78715 -0.00006 -0.00009 0.00001 -0.00008 2.78708 R23 2.64047 -0.00001 -0.00001 -0.00002 -0.00003 2.64044 R24 2.63680 -0.00002 0.00000 0.00012 0.00013 2.63693 R25 2.62443 0.00001 -0.00000 0.00005 0.00004 2.62447 R26 2.04758 -0.00002 0.00000 -0.00004 -0.00003 2.04755 R27 2.64390 0.00008 -0.00004 0.00035 0.00031 2.64421 R28 2.60837 0.00006 0.00002 -0.00015 -0.00013 2.60824 R29 2.05978 -0.00001 0.00001 -0.00006 -0.00005 2.05973 R30 2.58410 -0.00003 0.00004 -0.00028 -0.00024 2.58386 R31 2.61460 0.00003 -0.00010 0.00018 0.00008 2.61468 R32 2.04961 0.00001 0.00000 0.00001 0.00002 2.04963 R33 2.64840 0.00001 0.00004 -0.00015 -0.00011 2.64829 R34 2.04499 -0.00001 0.00001 -0.00006 -0.00005 2.04493 R35 2.77690 0.00003 -0.00003 0.00015 0.00012 2.77702 R36 2.64926 0.00003 -0.00001 0.00009 0.00008 2.64934 R37 2.65072 0.00002 -0.00002 0.00012 0.00011 2.65082 R38 2.62045 0.00001 0.00001 -0.00006 -0.00005 2.62040 R39 2.05066 -0.00003 0.00001 -0.00010 -0.00008 2.05057 R40 2.64911 0.00001 -0.00001 0.00009 0.00008 2.64919 R41 2.05028 -0.00002 0.00000 -0.00005 -0.00005 2.05024 R42 2.65018 0.00003 -0.00001 0.00008 0.00007 2.65025 R43 2.70220 -0.00004 0.00002 -0.00016 -0.00014 2.70206 R44 2.61894 -0.00001 0.00001 -0.00010 -0.00009 2.61885 R45 2.05055 -0.00002 0.00000 -0.00004 -0.00003 2.05051 R46 2.04977 -0.00002 0.00001 -0.00006 -0.00005 2.04972 A1 1.55109 0.00001 -0.00004 -0.00006 -0.00010 1.55099 A2 1.89982 0.00005 0.00002 0.00021 0.00023 1.90005 A3 1.78722 -0.00008 0.00026 -0.00063 -0.00037 1.78685 A4 1.78454 -0.00007 0.00032 -0.00077 -0.00045 1.78409 A5 1.91656 0.00004 -0.00015 0.00035 0.00020 1.91676 A6 2.10858 -0.00007 0.00007 -0.00041 -0.00034 2.10823 A7 2.24954 0.00003 0.00011 -0.00000 0.00011 2.24965 A8 1.95619 -0.00000 -0.00009 0.00008 -0.00002 1.95618 A9 2.01129 0.00009 -0.00036 0.00088 0.00052 2.01181 A10 2.15082 -0.00004 0.00016 -0.00039 -0.00023 2.15060 A11 2.12104 -0.00004 0.00019 -0.00048 -0.00029 2.12075 A12 1.92505 0.00002 -0.00007 0.00017 0.00010 1.92515 A13 2.21910 0.00000 0.00006 -0.00007 -0.00001 2.21909 A14 2.13904 -0.00002 0.00000 -0.00010 -0.00009 2.13895 A15 1.93131 -0.00005 -0.00000 -0.00020 -0.00020 1.93112 A16 1.88057 -0.00002 -0.00022 0.00007 -0.00015 1.88042 A17 1.91719 0.00006 0.00019 0.00026 0.00045 1.91765 A18 1.92830 -0.00000 -0.00018 0.00009 -0.00009 1.92821 A19 1.88903 0.00002 0.00022 -0.00013 0.00009 1.88912 A20 1.91764 -0.00001 -0.00001 -0.00009 -0.00010 1.91754 A21 1.82859 0.00007 0.00015 -0.00015 0.00000 1.82859 A22 1.95213 0.00004 0.00004 0.00049 0.00053 1.95266 A23 1.96070 -0.00004 -0.00030 0.00026 -0.00004 1.96066 A24 1.90572 -0.00011 0.00002 -0.00040 -0.00038 1.90534 A25 1.95014 -0.00004 0.00004 -0.00033 -0.00028 1.94985 A26 1.86741 0.00008 0.00005 0.00010 0.00015 1.86756 A27 2.08481 0.00008 -0.00008 0.00042 0.00034 2.08515 A28 2.12277 -0.00009 0.00011 -0.00048 -0.00037 2.12239 A29 2.07066 0.00000 -0.00002 0.00001 -0.00001 2.07065 A30 2.07639 0.00004 -0.00004 0.00028 0.00023 2.07663 A31 2.13235 -0.00001 -0.00000 -0.00002 -0.00003 2.13233 A32 2.07235 -0.00002 0.00004 -0.00023 -0.00019 2.07216 A33 2.06785 -0.00002 0.00001 -0.00006 -0.00006 2.06779 A34 2.09097 0.00006 -0.00004 0.00027 0.00023 2.09120 A35 2.12323 -0.00005 0.00005 -0.00024 -0.00019 2.12303 A36 2.06530 -0.00001 0.00005 -0.00036 -0.00031 2.06499 A37 2.06894 -0.00001 -0.00001 0.00013 0.00012 2.06906 A38 2.14762 0.00002 -0.00003 0.00024 0.00021 2.14783 A39 2.10283 0.00002 -0.00012 0.00074 0.00061 2.10344 A40 2.05808 -0.00005 0.00003 0.00004 0.00007 2.05815 A41 2.10025 0.00005 -0.00009 0.00037 0.00028 2.10053 A42 2.12353 -0.00000 0.00009 -0.00047 -0.00038 2.12315 A43 2.22284 0.00007 -0.00044 0.00080 0.00036 2.22321 A44 2.04767 -0.00003 0.00023 -0.00031 -0.00009 2.04758 A45 2.01267 -0.00004 0.00021 -0.00049 -0.00028 2.01239 A46 1.96736 -0.00002 0.00012 -0.00012 -0.00000 1.96736 A47 2.19492 0.00005 -0.00029 0.00051 0.00022 2.19514 A48 2.11949 -0.00004 0.00015 -0.00035 -0.00021 2.11928 A49 1.94915 0.00003 0.00001 0.00009 0.00010 1.94926 A50 2.10275 -0.00003 -0.00002 -0.00009 -0.00010 2.10265 A51 2.23113 -0.00000 0.00002 -0.00004 -0.00002 2.23112 A52 2.00091 -0.00003 0.00001 -0.00001 0.00000 2.00091 A53 2.09587 0.00003 -0.00002 0.00006 0.00004 2.09591 A54 2.18630 -0.00001 0.00001 -0.00005 -0.00004 2.18626 A55 2.12158 -0.00002 -0.00000 -0.00006 -0.00007 2.12152 A56 2.07956 0.00001 -0.00001 0.00007 0.00006 2.07962 A57 2.08204 0.00001 0.00001 -0.00000 0.00001 2.08205 A58 2.10449 -0.00000 -0.00001 0.00002 0.00000 2.10449 A59 2.10635 0.00001 -0.00000 0.00007 0.00007 2.10641 A60 2.07227 -0.00001 0.00001 -0.00008 -0.00007 2.07220 A61 2.08817 -0.00002 0.00001 -0.00007 -0.00007 2.08810 A62 2.10221 -0.00000 -0.00000 -0.00004 -0.00004 2.10216 A63 2.09280 0.00002 -0.00000 0.00011 0.00011 2.09291 A64 2.09890 0.00003 -0.00000 0.00010 0.00010 2.09900 A65 2.09119 -0.00003 0.00001 -0.00010 -0.00008 2.09110 A66 2.09310 0.00000 -0.00001 -0.00001 -0.00002 2.09308 A67 2.08778 -0.00002 -0.00000 -0.00007 -0.00007 2.08771 A68 2.09244 0.00002 -0.00000 0.00011 0.00011 2.09255 A69 2.10296 -0.00000 0.00000 -0.00004 -0.00003 2.10292 A70 2.10498 0.00000 -0.00001 0.00003 0.00002 2.10500 A71 2.07795 0.00001 0.00001 0.00003 0.00004 2.07799 A72 2.10025 -0.00001 -0.00000 -0.00006 -0.00006 2.10019 A73 3.14037 0.00007 -0.00042 0.00136 0.00094 3.14131 A74 3.14207 -0.00005 -0.00074 -0.00106 -0.00180 3.14027 D1 -0.00645 -0.00003 0.00139 -0.00274 -0.00136 -0.00781 D2 3.07828 -0.00002 0.00100 -0.00209 -0.00109 3.07719 D3 -0.00062 0.00002 -0.00137 0.00257 0.00121 0.00059 D4 3.12389 0.00001 -0.00035 0.00064 0.00029 3.12418 D5 -2.88295 0.00004 -0.00087 0.00270 0.00182 -2.88113 D6 -0.82065 -0.00004 -0.00074 0.00238 0.00164 -0.81901 D7 1.27979 0.00007 -0.00086 0.00305 0.00219 1.28198 D8 0.00362 0.00001 0.00061 -0.00047 0.00013 0.00376 D9 3.13650 0.00001 -0.00011 0.00031 0.00020 3.13670 D10 -0.01130 -0.00001 -0.00039 0.00015 -0.00024 -0.01154 D11 3.12924 0.00001 -0.00012 0.00041 0.00029 3.12952 D12 -0.01216 -0.00000 0.00028 -0.00045 -0.00018 -0.01234 D13 -3.02589 -0.00000 0.00009 0.00004 0.00013 -3.02576 D14 0.00528 -0.00001 -0.00056 0.00058 0.00003 0.00530 D15 -3.12777 -0.00000 0.00015 -0.00019 -0.00004 -3.12781 D16 0.01557 0.00001 0.00008 0.00021 0.00028 0.01585 D17 -3.12503 -0.00001 -0.00017 -0.00004 -0.00022 -3.12525 D18 3.01598 0.00000 0.00028 -0.00037 -0.00010 3.01589 D19 -0.12461 -0.00001 0.00003 -0.00062 -0.00060 -0.12521 D20 1.74848 -0.00004 -0.00050 -0.00017 -0.00067 1.74782 D21 -0.36139 0.00001 -0.00013 -0.00021 -0.00035 -0.36173 D22 -2.45001 -0.00000 -0.00010 -0.00029 -0.00040 -2.45040 D23 -1.23836 -0.00004 -0.00070 0.00041 -0.00030 -1.23865 D24 2.93496 0.00001 -0.00034 0.00037 0.00003 2.93499 D25 0.84634 -0.00000 -0.00031 0.00029 -0.00002 0.84632 D26 0.01199 0.00002 -0.00100 0.00212 0.00112 0.01311 D27 -3.07553 0.00001 -0.00061 0.00146 0.00085 -3.07468 D28 -0.01273 -0.00000 -0.00006 -0.00012 -0.00019 -0.01292 D29 -3.13899 -0.00001 0.00027 -0.00074 -0.00047 -3.13946 D30 1.20470 0.00008 0.00439 0.00095 0.00534 1.21004 D31 -0.88887 0.00005 0.00425 0.00066 0.00491 -0.88396 D32 -2.95112 0.00005 0.00415 0.00098 0.00514 -2.94598 D33 -2.99720 0.00002 0.00401 0.00097 0.00498 -2.99222 D34 1.19242 -0.00001 0.00387 0.00068 0.00454 1.19696 D35 -0.86983 -0.00000 0.00377 0.00100 0.00477 -0.86506 D36 -0.89688 0.00002 0.00402 0.00083 0.00485 -0.89203 D37 -2.99045 -0.00001 0.00388 0.00054 0.00442 -2.98603 D38 1.23049 -0.00001 0.00378 0.00087 0.00465 1.23514 D39 -0.08452 0.00001 0.00006 -0.00020 -0.00014 -0.08466 D40 -3.11788 0.00002 -0.00006 0.00040 0.00034 -3.11754 D41 1.93120 0.00005 0.00028 -0.00034 -0.00006 1.93114 D42 -1.10217 0.00006 0.00016 0.00026 0.00042 -1.10175 D43 -2.23859 -0.00002 0.00037 -0.00090 -0.00053 -2.23912 D44 1.01124 -0.00001 0.00025 -0.00030 -0.00005 1.01119 D45 0.13188 -0.00001 -0.00048 0.00096 0.00048 0.13236 D46 -3.00934 -0.00001 -0.00044 0.00062 0.00018 -3.00916 D47 -1.91753 -0.00004 -0.00051 0.00120 0.00069 -1.91684 D48 1.22444 -0.00005 -0.00046 0.00086 0.00039 1.22483 D49 2.28065 0.00007 -0.00059 0.00181 0.00122 2.28187 D50 -0.86058 0.00007 -0.00054 0.00147 0.00093 -0.85965 D51 -3.06260 -0.00000 -0.00007 -0.00003 -0.00010 -3.06270 D52 0.00864 0.00002 -0.00010 0.00034 0.00024 0.00887 D53 -0.02600 -0.00002 0.00005 -0.00064 -0.00059 -0.02659 D54 3.04524 -0.00000 0.00002 -0.00028 -0.00026 3.04498 D55 0.02363 0.00002 -0.00055 0.00111 0.00056 0.02419 D56 3.11005 0.00001 0.00010 -0.00005 0.00005 3.11010 D57 -3.01059 0.00003 -0.00066 0.00168 0.00102 -3.00956 D58 0.07584 0.00002 -0.00001 0.00052 0.00050 0.07634 D59 3.13745 0.00001 -0.00036 0.00092 0.00056 3.13801 D60 -0.05558 0.00001 0.00002 0.00008 0.00010 -0.05549 D61 0.06377 -0.00000 -0.00033 0.00056 0.00023 0.06400 D62 -3.12927 -0.00001 0.00005 -0.00028 -0.00023 -3.12950 D63 -3.10542 0.00000 0.00027 -0.00028 -0.00001 -3.10542 D64 0.08954 -0.00001 0.00021 -0.00046 -0.00026 0.08928 D65 0.08829 0.00001 -0.00011 0.00058 0.00047 0.08875 D66 -2.99994 0.00000 -0.00018 0.00040 0.00022 -2.99973 D67 -0.03842 -0.00002 0.00015 -0.00071 -0.00056 -0.03898 D68 3.04724 -0.00001 0.00022 -0.00052 -0.00031 3.04694 D69 3.04193 -0.00001 0.00058 -0.00103 -0.00046 3.04147 D70 -0.04318 -0.00000 -0.00009 0.00017 0.00008 -0.04310 D71 0.07223 -0.00002 0.00009 -0.00069 -0.00059 0.07164 D72 -3.13083 -0.00001 -0.00033 0.00003 -0.00030 -3.13113 D73 -3.06973 -0.00001 0.00004 -0.00035 -0.00030 -3.07003 D74 0.01040 -0.00000 -0.00038 0.00037 -0.00001 0.01039 D75 0.00771 -0.00002 0.00115 -0.00202 -0.00087 0.00684 D76 3.13305 -0.00001 0.00079 -0.00136 -0.00057 3.13248 D77 -3.11524 -0.00000 0.00003 0.00009 0.00013 -3.11511 D78 0.01010 0.00001 -0.00032 0.00075 0.00043 0.01053 D79 -2.97497 -0.00000 -0.00013 -0.00008 -0.00021 -2.97518 D80 0.16442 -0.00000 -0.00011 -0.00015 -0.00026 0.16416 D81 0.18370 -0.00001 0.00024 -0.00077 -0.00053 0.18317 D82 -2.96010 -0.00001 0.00026 -0.00084 -0.00058 -2.96068 D83 -3.13820 -0.00000 0.00001 -0.00006 -0.00006 -3.13826 D84 0.01712 -0.00000 0.00001 -0.00010 -0.00009 0.01702 D85 0.00560 -0.00000 -0.00001 0.00001 -0.00001 0.00559 D86 -3.12227 -0.00000 -0.00001 -0.00003 -0.00005 -3.12231 D87 3.13844 0.00000 -0.00002 0.00010 0.00008 3.13852 D88 -0.00103 0.00000 -0.00002 0.00013 0.00011 -0.00092 D89 -0.00531 0.00000 -0.00000 0.00004 0.00003 -0.00528 D90 3.13841 0.00000 -0.00000 0.00006 0.00006 3.13847 D91 -0.00197 -0.00000 0.00001 -0.00005 -0.00004 -0.00201 D92 -3.13892 0.00000 0.00002 -0.00004 -0.00002 -3.13894 D93 3.12616 -0.00000 0.00001 -0.00000 0.00000 3.12617 D94 -0.01079 0.00000 0.00001 0.00001 0.00002 -0.01077 D95 -0.00201 0.00000 0.00001 0.00004 0.00005 -0.00196 D96 -3.14157 0.00000 0.00002 0.00007 0.00009 -3.14148 D97 3.13496 0.00000 0.00001 0.00003 0.00004 3.13500 D98 -0.00459 0.00000 0.00002 0.00006 0.00007 -0.00452 D99 0.00230 -0.00000 -0.00003 0.00000 -0.00003 0.00227 D100 -3.14113 -0.00000 -0.00000 -0.00002 -0.00002 -3.14115 D101 -3.14133 -0.00000 -0.00004 -0.00002 -0.00006 -3.14140 D102 -0.00158 -0.00000 -0.00001 -0.00004 -0.00006 -0.00163 D103 0.00140 0.00000 0.00002 -0.00004 -0.00002 0.00138 D104 3.14083 -0.00000 0.00003 -0.00007 -0.00004 3.14079 D105 -3.13835 -0.00000 -0.00000 -0.00002 -0.00002 -3.13837 D106 0.00109 -0.00000 0.00000 -0.00005 -0.00005 0.00104 Item Value Threshold Converged? Maximum Force 0.000179 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.029644 0.000006 NO RMS Displacement 0.004648 0.000004 NO Predicted change in Energy=-1.321508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181418 5.326897 7.764448 2 9 0 -0.089011 7.412134 1.280887 3 9 0 2.995904 10.134235 4.856726 4 8 0 2.687851 5.901658 5.076511 5 1 0 1.737227 5.732849 5.023946 6 7 0 4.828403 6.202251 1.543304 7 7 0 4.814689 8.210828 2.586649 8 7 0 4.678856 7.207273 3.481561 9 7 0 1.873717 7.709487 8.780607 10 7 0 -0.078829 9.165566 15.979177 11 6 0 4.904023 7.555986 1.443859 12 6 0 4.677555 6.021957 2.841895 13 6 0 4.404665 7.486951 4.865600 14 6 0 2.899498 7.293946 5.173803 15 6 0 2.054418 8.086766 4.123301 16 6 0 1.301466 7.386625 3.177149 17 6 0 0.630772 8.097951 2.190753 18 6 0 0.637762 9.496880 2.161319 19 6 0 1.419758 10.167134 3.080152 20 6 0 2.130540 9.476409 4.022094 21 6 0 2.542292 7.823686 6.503082 22 6 0 2.189298 7.100319 7.628501 23 6 0 1.760159 5.487170 9.392910 24 6 0 1.642528 6.832504 9.767346 25 6 0 1.278859 7.311282 11.108262 26 6 0 1.222762 6.442592 12.207239 27 6 0 0.873340 6.915449 13.463075 28 6 0 0.576193 8.274772 13.634088 29 6 0 0.633763 9.153613 12.542667 30 6 0 0.983758 8.670295 11.291889 31 6 0 0.215587 8.766343 14.927473 32 1 0 5.036188 8.074525 0.504178 33 1 0 4.565309 5.081914 3.360840 34 1 0 1.274098 6.303841 3.148139 35 1 0 -0.011398 10.006152 1.449104 36 1 0 2.552741 8.900937 6.628862 37 1 0 1.598876 4.610777 10.006859 38 1 0 1.463930 5.390636 12.094531 39 1 0 0.832995 6.241745 14.312537 40 1 0 0.402974 10.204686 12.681921 41 1 0 1.031173 9.339557 10.439635 42 1 0 4.704699 8.513898 5.061977 43 1 0 4.974194 6.805525 5.502146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.179111 0.000000 3 F 5.677036 5.450978 0.000000 4 O 2.794965 4.939562 4.249460 0.000000 5 H 2.805790 4.490616 4.580876 0.966926 0.000000 6 N 6.817288 5.070862 5.458692 4.141965 4.678736 7 N 6.485428 5.137043 3.487223 4.006884 4.642367 8 N 5.302466 5.255235 3.645616 2.865763 3.634014 9 N 2.608447 7.757997 4.747162 4.201355 4.247144 10 N 9.344831 14.802512 11.580208 11.712204 11.623196 11 C 7.234035 4.997764 4.683582 4.565565 5.115608 12 C 5.562853 5.204757 4.878352 2.994478 3.672935 13 C 4.244053 5.748817 2.998799 2.346293 3.196431 14 C 3.331120 4.909171 2.859558 1.411640 1.952013 15 C 4.570663 3.623360 2.369902 2.466687 2.540216 16 C 5.104910 2.351571 3.638882 2.781145 2.517046 17 C 6.414774 1.347698 4.104596 4.169278 3.852912 18 C 7.153090 2.376873 3.637619 5.062295 4.855037 19 C 6.778691 3.619913 2.375191 4.877273 4.852010 20 C 5.588046 4.086790 1.370474 3.768452 3.895207 21 C 2.820502 5.862121 2.873132 2.398017 2.684693 22 C 1.778643 6.751306 4.187839 2.863214 2.976248 23 C 1.689684 8.539897 6.610540 4.434378 4.375926 24 C 2.562979 8.680680 6.070193 4.895213 4.870119 25 C 3.991677 9.922628 7.070998 6.352505 6.302417 26 C 4.679978 11.047441 8.414411 7.299752 7.236582 27 C 6.058788 12.230230 9.430541 8.640293 8.565264 28 C 6.761611 12.401138 9.292722 9.128137 9.052288 29 C 6.314299 11.418531 8.100310 8.398688 8.333692 30 C 5.005551 10.146624 6.899506 7.014286 6.963004 31 C 8.185549 13.716996 10.536662 10.552723 10.468875 32 H 8.271076 5.225869 5.229707 5.580526 6.065879 33 H 5.013454 5.605250 5.497877 2.672145 3.344800 34 H 4.804993 2.563788 4.533850 2.424679 2.014739 35 H 8.160113 2.600625 4.546664 6.106628 5.839375 36 H 3.768448 6.147864 2.204060 3.379899 3.643844 37 H 2.424992 9.318753 7.680114 5.211580 5.109561 38 H 4.389587 11.110040 8.788316 7.142249 7.084136 39 H 6.747789 13.116548 10.451891 9.426575 9.346365 40 H 7.151031 11.748361 8.243903 9.032108 8.967840 41 H 4.957936 9.426157 5.971646 6.582312 6.544963 42 H 4.881318 6.204046 2.363811 3.300255 4.067132 43 H 3.886381 6.619898 3.925622 2.495096 3.443438 6 7 8 9 10 6 N 0.000000 7 N 2.263435 0.000000 8 N 2.188441 1.351458 0.000000 9 N 7.961186 6.875011 6.016720 0.000000 10 N 15.532437 14.290481 13.515209 7.599474 0.000000 11 C 1.359488 1.320139 2.079550 7.939407 15.449758 12 C 1.319697 2.207966 1.346903 6.780676 14.321090 13 C 3.587152 2.426053 1.438390 4.667173 12.100870 14 C 4.253587 3.346939 2.457095 3.772788 11.363515 15 C 4.231167 3.161612 2.841305 4.676055 12.094476 16 C 4.063431 3.656602 3.395821 5.641848 12.998529 17 C 4.651126 4.204122 4.341253 6.717290 13.847886 18 C 5.366376 4.391077 4.828642 6.966874 13.840393 19 C 5.449867 3.949207 4.420817 6.224250 13.024352 20 C 4.913550 3.296491 3.454717 5.082462 12.163460 21 C 5.696908 4.544460 3.751595 2.376374 9.923068 22 C 6.693357 5.791906 4.838022 1.340904 8.896259 23 C 8.458237 7.941892 6.813339 2.307921 7.764753 24 C 8.842053 7.970244 6.990768 1.340224 6.855150 25 C 10.262438 9.269799 8.350891 2.435242 5.385861 26 C 11.259571 10.420382 9.416305 3.710873 4.830759 27 C 12.579035 11.640828 10.686334 4.853531 3.507196 28 C 12.983208 11.832786 11.002054 5.055629 2.592684 29 C 12.136372 10.839339 10.112105 4.216169 3.509634 30 C 10.766032 9.521993 8.763299 2.832264 4.831671 31 C 14.387100 13.181665 12.383876 6.453705 1.162815 32 H 2.151364 2.098649 3.121637 8.867567 16.334912 33 H 2.151234 3.232903 2.131811 6.597173 14.052283 34 H 3.901140 4.060500 3.538324 5.836101 13.215726 35 H 6.156477 5.273359 5.827786 7.910705 14.554523 36 H 6.190674 4.683176 4.158649 2.551595 9.717180 37 H 9.197521 8.852194 7.668611 3.343836 7.696063 38 H 11.104359 10.468089 9.371189 4.065352 5.632111 39 H 13.379767 12.539044 11.533991 5.817183 3.486809 40 H 12.636167 11.196125 10.578955 4.858946 3.490530 41 H 10.168891 8.789676 8.140456 2.473739 5.652336 42 H 4.211897 2.496237 2.050769 4.742335 11.937003 43 H 4.007197 3.240438 2.081199 4.602001 11.868909 11 12 13 14 15 11 C 0.000000 12 C 2.087831 0.000000 13 C 3.458675 2.513177 0.000000 14 C 4.242555 3.196442 1.548473 0.000000 15 C 3.947326 3.575792 2.536621 1.564058 0.000000 16 C 4.001423 3.656868 3.534229 2.559087 1.397261 17 C 4.371756 4.594583 4.665876 3.833031 2.400340 18 C 4.741603 5.371983 5.053960 4.363878 2.800841 19 C 4.651413 5.277546 4.390999 3.850742 2.412236 20 C 4.245883 4.451223 3.137051 2.584738 1.395401 21 C 5.589738 4.605417 2.502633 1.474857 2.443479 22 C 6.769576 5.501444 3.562437 2.562697 3.643857 23 C 8.794958 7.191174 5.611512 4.728995 5.883304 24 C 8.968903 7.604620 5.664347 4.784719 5.796385 25 C 10.324843 9.030300 6.983721 6.151794 7.070541 26 C 11.429859 9.991106 8.069378 7.280485 8.291262 27 C 12.693236 11.317236 9.312006 8.541698 9.486744 28 C 12.955633 11.762982 9.600221 8.828146 9.626814 29 C 11.998794 10.966517 8.714059 7.930451 8.604774 30 C 10.658042 9.594802 7.375643 6.557085 7.271552 31 C 14.326697 13.172016 10.973902 10.222788 10.980586 32 H 1.081365 3.131545 4.445904 5.194242 4.689260 33 H 3.148106 1.079622 2.841534 3.309812 3.989368 34 H 4.201046 3.428813 3.761632 2.779487 2.176847 35 H 5.492240 6.308721 6.125392 5.450024 3.886254 36 H 5.849929 5.210036 2.921997 2.195416 2.681237 37 H 9.639669 7.925049 6.525134 5.678859 6.848815 38 H 11.399991 9.815152 8.080836 7.319830 8.435538 39 H 13.561098 12.099776 10.176050 9.428362 10.426721 40 H 12.392300 11.514920 9.192089 8.430710 8.970108 41 H 9.955103 9.056943 6.773660 5.950138 6.520168 42 H 3.748080 3.337554 1.087751 2.181636 2.843861 43 H 4.127688 2.789069 1.092655 2.156555 3.473886 16 17 18 19 20 16 C 0.000000 17 C 1.388810 0.000000 18 C 2.434254 1.399256 0.000000 19 C 2.784714 2.386430 1.380223 0.000000 20 C 2.401769 2.739207 2.385643 1.367321 0.000000 21 C 3.576661 4.724967 5.027696 4.297474 3.009375 22 C 4.548049 5.743986 6.167726 5.539406 4.319192 23 C 6.515674 7.743562 8.344666 7.865675 6.700512 24 C 6.622241 7.747888 8.121583 7.475825 6.343210 25 C 7.931503 8.975568 9.232315 8.522106 7.458345 26 C 9.079644 10.169595 10.516245 9.859754 8.776372 27 C 10.305609 11.336772 11.595214 10.893903 9.862616 28 C 10.519620 11.444830 11.537840 10.755380 9.810726 29 C 9.554109 10.405601 10.387022 9.549042 8.657061 30 C 8.221786 9.125944 9.174436 8.358424 7.403705 31 C 11.880778 12.761002 12.794007 11.990466 11.094978 32 H 4.643934 4.717285 4.910740 4.908484 4.773238 33 H 3.999763 5.093738 6.029627 5.986045 5.067242 34 H 1.083518 2.132906 3.402093 3.866636 3.400364 35 H 3.401716 2.145613 1.089962 2.175877 3.389514 36 H 3.971543 4.902607 4.897064 3.934494 2.702713 37 H 7.378260 8.613310 9.292483 8.881692 7.731394 38 H 9.139479 10.300899 10.780190 10.201760 9.072053 39 H 11.203887 12.264748 12.581181 11.912995 10.864617 40 H 9.954369 10.703029 10.546999 9.655529 8.860445 41 H 7.525338 8.351404 8.289152 7.416055 6.512462 42 H 4.050348 5.001382 5.091174 4.177518 2.938380 43 H 4.385456 5.612576 6.099931 5.458982 4.172594 21 22 23 24 25 21 C 0.000000 22 C 1.383630 0.000000 23 C 3.797649 2.428899 0.000000 24 C 3.528092 2.223813 1.401415 0.000000 25 C 4.802760 3.603074 2.549797 1.469537 0.000000 26 C 6.015479 4.725637 3.020278 2.506255 1.401970 27 C 7.214693 5.983993 4.403711 3.775836 2.422039 28 C 7.410820 6.328390 5.211534 4.262498 2.793179 29 C 6.472076 5.548399 4.963118 3.756002 2.422364 30 C 5.106706 4.163960 3.786979 2.477031 1.402755 31 C 8.790479 7.742491 6.615895 5.692346 4.223047 32 H 6.501484 7.733682 9.820199 9.943130 11.275933 33 H 4.635041 5.285104 6.664756 7.256070 8.705940 34 H 3.895368 4.641725 6.316674 6.650499 8.023623 35 H 6.068541 7.174390 9.309332 9.055422 10.110708 36 H 1.084619 2.091314 4.463401 3.867427 4.920854 37 H 4.846573 3.493280 1.082133 2.235027 2.933978 38 H 6.192487 4.836797 2.719527 2.743478 2.166993 39 H 8.149345 6.874085 5.062781 4.654363 3.407357 40 H 6.958728 6.193957 5.908850 4.626321 3.408132 41 H 4.480825 3.775965 4.058071 2.666653 2.149956 42 H 2.688713 3.861669 6.048832 5.860415 7.052675 43 H 2.820049 3.516239 5.215949 5.412270 6.733486 26 27 28 29 30 26 C 0.000000 27 C 1.386655 0.000000 28 C 2.410566 1.401892 0.000000 29 C 2.794470 2.431857 1.402453 0.000000 30 C 2.420258 2.793873 2.410071 1.385834 0.000000 31 C 3.716704 2.450084 1.429869 2.451969 3.717093 32 H 12.416403 13.660372 13.868171 12.863553 11.539144 33 H 9.554206 10.910896 11.473753 10.786183 9.413051 34 H 9.060308 10.340821 10.692369 9.838109 8.485580 35 H 11.399982 12.436668 12.321394 11.144962 9.982749 36 H 6.239439 7.312252 7.305615 6.222493 4.925315 37 H 2.887678 4.217031 5.256190 5.291420 4.302251 38 H 1.085116 2.132314 3.387706 3.879432 3.410420 39 H 2.150474 1.084938 2.158574 3.413372 3.878776 40 H 3.879526 3.413287 2.158980 1.085086 2.150315 41 H 3.399050 3.878454 3.397838 2.148314 1.084665 42 H 8.213949 9.370848 9.517500 8.540636 7.258213 43 H 7.691765 8.955751 9.361067 8.597779 7.274756 31 32 33 34 35 31 C 0.000000 32 H 15.223280 0.000000 33 H 12.895042 4.163887 0.000000 34 H 12.080442 4.927390 3.517160 0.000000 35 H 13.537174 5.486547 6.989213 4.271572 0.000000 36 H 8.622492 6.660496 5.414363 4.527170 5.884403 37 H 6.587463 10.682397 7.293234 7.072056 10.243936 38 H 4.580318 12.421778 9.273146 8.994883 11.696354 39 H 2.670755 14.549801 11.628201 11.173281 13.429507 40 H 2.673284 13.202337 11.421488 10.337720 11.242211 41 H 4.597222 10.786740 8.984820 7.901930 9.075293 42 H 10.841765 4.590912 3.832990 4.507344 6.125459 43 H 10.738992 5.156926 2.779067 4.414040 7.178251 36 37 38 39 40 36 H 0.000000 37 H 5.543122 0.000000 38 H 6.586445 2.232659 0.000000 39 H 8.310698 4.667494 2.458051 0.000000 40 H 6.554448 6.314900 4.964447 4.306824 0.000000 41 H 4.126688 4.782358 4.303480 4.963375 2.484136 42 H 2.689953 7.023698 8.349500 10.282297 8.912191 43 H 3.394653 6.041700 7.601540 9.751429 9.165125 41 42 43 41 H 0.000000 42 H 6.564732 0.000000 43 H 6.807902 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): 0.3398033 0.0578665 0.0550202 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7099581846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.6651215997 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000566 -0.001035 0.000870 Rot= 1.000000 0.000029 0.000010 -0.000012 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2336 1483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2817 116. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532408 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000039318 0.000045712 0.000034759 2 9 -0.000016166 -0.000033236 -0.000039775 3 9 -0.000010136 -0.000011520 0.000000409 4 8 -0.000041303 0.000012187 0.000006170 5 1 0.000032546 0.000014161 -0.000002766 6 7 0.000003810 0.000071046 -0.000052256 7 7 0.000041399 -0.000131521 -0.000053186 8 7 0.000037269 -0.000042292 0.000052344 9 7 0.000025931 0.000015852 0.000035583 10 7 0.000033774 0.000005433 0.000023828 11 6 -0.000001183 0.000084227 -0.000147490 12 6 -0.000011617 0.000023940 0.000136624 13 6 -0.000028889 0.000004213 0.000021401 14 6 -0.000089631 0.000021563 0.000038805 15 6 0.000035783 -0.000020194 0.000040690 16 6 0.000029081 0.000024702 0.000008216 17 6 -0.000004856 0.000059109 0.000013193 18 6 -0.000005154 -0.000077959 -0.000005964 19 6 -0.000006083 0.000092646 0.000032696 20 6 0.000018255 -0.000054236 -0.000014895 21 6 -0.000004839 -0.000055393 -0.000022154 22 6 -0.000018070 -0.000037235 -0.000066544 23 6 -0.000035067 -0.000017562 -0.000087570 24 6 0.000008437 0.000033098 0.000063887 25 6 -0.000006922 0.000017400 -0.000000601 26 6 0.000009748 -0.000012218 -0.000045597 27 6 -0.000009856 0.000032692 0.000044534 28 6 0.000040390 -0.000026913 -0.000009286 29 6 -0.000011223 0.000022896 0.000037723 30 6 0.000021495 -0.000057478 -0.000035110 31 6 -0.000069369 -0.000002315 -0.000022527 32 1 0.000001884 0.000003726 -0.000021258 33 1 -0.000001019 0.000005980 0.000023551 34 1 -0.000016356 -0.000004524 0.000023926 35 1 -0.000005465 -0.000008046 -0.000002237 36 1 -0.000004397 0.000004336 0.000001217 37 1 0.000002008 -0.000012383 -0.000001277 38 1 -0.000003397 0.000002928 0.000000877 39 1 0.000002373 0.000003767 -0.000003661 40 1 0.000003834 -0.000009280 -0.000000018 41 1 -0.000001819 0.000003492 -0.000002990 42 1 0.000018019 0.000000863 -0.000020136 43 1 -0.000002537 0.000008333 0.000016864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147490 RMS 0.000038015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147812 RMS 0.000030266 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -4.05D-07 DEPred=-1.32D-06 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.58D-02 DXMaxT set to 3.90D-01 ITU= 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00459 0.00843 0.01056 0.01148 0.01180 Eigenvalues --- 0.01271 0.01484 0.01574 0.01669 0.01782 Eigenvalues --- 0.01793 0.01832 0.01910 0.02022 0.02063 Eigenvalues --- 0.02064 0.02089 0.02117 0.02126 0.02133 Eigenvalues --- 0.02157 0.02166 0.02167 0.02179 0.02197 Eigenvalues --- 0.02200 0.02210 0.02242 0.02268 0.02300 Eigenvalues --- 0.02325 0.02472 0.02479 0.02526 0.02632 Eigenvalues --- 0.03302 0.05337 0.05494 0.06654 0.07179 Eigenvalues --- 0.07887 0.08340 0.09242 0.11648 0.12924 Eigenvalues --- 0.15741 0.15956 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16018 0.16093 Eigenvalues --- 0.16234 0.17241 0.21000 0.22036 0.22168 Eigenvalues --- 0.22589 0.22956 0.23286 0.23528 0.23611 Eigenvalues --- 0.23683 0.23998 0.24794 0.24895 0.24956 Eigenvalues --- 0.24993 0.25060 0.25386 0.25832 0.25891 Eigenvalues --- 0.26994 0.27857 0.28741 0.32921 0.34357 Eigenvalues --- 0.34419 0.34855 0.34887 0.35059 0.35233 Eigenvalues --- 0.35298 0.35310 0.35372 0.35498 0.35655 Eigenvalues --- 0.35736 0.35788 0.35954 0.36478 0.37230 Eigenvalues --- 0.40175 0.40498 0.41048 0.41558 0.42309 Eigenvalues --- 0.43517 0.43602 0.44246 0.45333 0.45446 Eigenvalues --- 0.46308 0.46516 0.46676 0.46712 0.48242 Eigenvalues --- 0.48620 0.49720 0.51331 0.51833 0.52288 Eigenvalues --- 0.53182 0.53866 0.54194 0.55964 0.56446 Eigenvalues --- 0.60053 0.67229 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.08262137D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62895 0.43423 -0.04070 -0.02093 0.00626 RFO-DIIS coefs: -0.00782 Iteration 1 RMS(Cart)= 0.00237016 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36115 -0.00005 -0.00008 -0.00004 -0.00012 3.36103 R2 3.19304 -0.00005 0.00001 -0.00017 -0.00017 3.19287 R3 2.54678 0.00005 0.00002 0.00008 0.00010 2.54688 R4 2.58982 -0.00001 0.00008 0.00002 0.00009 2.58992 R5 1.82722 -0.00003 0.00009 -0.00016 -0.00007 1.82716 R6 2.66761 -0.00002 -0.00019 0.00015 -0.00004 2.66758 R7 2.56906 -0.00001 -0.00004 0.00003 -0.00000 2.56905 R8 2.49387 0.00015 0.00004 0.00010 0.00013 2.49400 R9 2.55389 0.00007 0.00002 0.00002 0.00004 2.55393 R10 2.49470 0.00002 0.00002 0.00000 0.00002 2.49472 R11 2.54528 -0.00008 -0.00002 -0.00007 -0.00009 2.54519 R12 2.71816 0.00007 0.00000 0.00010 0.00010 2.71827 R13 2.53394 0.00004 0.00001 0.00009 0.00009 2.53404 R14 2.53266 0.00002 -0.00006 0.00004 -0.00002 2.53264 R15 2.19740 0.00002 -0.00002 0.00003 0.00001 2.19741 R16 2.04348 0.00002 0.00003 -0.00000 0.00002 2.04351 R17 2.04019 0.00001 0.00004 -0.00004 -0.00001 2.04018 R18 2.92619 0.00007 0.00008 0.00003 0.00011 2.92630 R19 2.05555 0.00000 0.00002 -0.00002 -0.00001 2.05555 R20 2.06482 0.00000 0.00003 -0.00003 0.00000 2.06482 R21 2.95564 -0.00007 -0.00002 -0.00023 -0.00025 2.95539 R22 2.78708 -0.00007 0.00006 -0.00015 -0.00009 2.78699 R23 2.64044 -0.00003 0.00001 -0.00004 -0.00003 2.64041 R24 2.63693 -0.00003 -0.00003 -0.00005 -0.00008 2.63685 R25 2.62447 0.00000 -0.00001 0.00001 -0.00000 2.62447 R26 2.04755 0.00000 0.00002 -0.00002 -0.00000 2.04755 R27 2.64421 -0.00003 -0.00010 0.00003 -0.00007 2.64414 R28 2.60824 0.00006 0.00002 0.00015 0.00017 2.60841 R29 2.05973 0.00000 0.00002 -0.00001 0.00000 2.05973 R30 2.58386 0.00003 0.00006 0.00002 0.00008 2.58394 R31 2.61468 -0.00004 -0.00003 -0.00005 -0.00007 2.61461 R32 2.04963 0.00000 -0.00001 0.00003 0.00002 2.04965 R33 2.64829 0.00004 0.00002 0.00009 0.00011 2.64840 R34 2.04493 0.00001 0.00002 -0.00000 0.00001 2.04495 R35 2.77702 -0.00002 -0.00004 0.00001 -0.00002 2.77700 R36 2.64934 -0.00001 -0.00003 0.00002 -0.00001 2.64933 R37 2.65082 -0.00004 -0.00003 -0.00002 -0.00005 2.65077 R38 2.62040 0.00004 0.00001 0.00005 0.00006 2.62046 R39 2.05057 -0.00000 0.00003 -0.00005 -0.00002 2.05055 R40 2.64919 -0.00002 -0.00002 -0.00001 -0.00003 2.64916 R41 2.05024 -0.00001 0.00002 -0.00004 -0.00002 2.05022 R42 2.65025 -0.00001 -0.00002 0.00002 -0.00000 2.65025 R43 2.70206 0.00001 0.00005 -0.00003 0.00001 2.70207 R44 2.61885 0.00004 0.00003 0.00002 0.00004 2.61889 R45 2.05051 -0.00001 0.00002 -0.00004 -0.00002 2.05049 R46 2.04972 0.00000 0.00002 -0.00001 0.00000 2.04972 A1 1.55099 0.00001 0.00003 0.00001 0.00003 1.55102 A2 1.90005 -0.00001 -0.00011 0.00012 0.00001 1.90006 A3 1.78685 0.00006 0.00012 -0.00001 0.00010 1.78695 A4 1.78409 0.00013 0.00013 0.00010 0.00023 1.78431 A5 1.91676 -0.00007 -0.00006 -0.00006 -0.00012 1.91664 A6 2.10823 0.00011 0.00010 0.00011 0.00021 2.10845 A7 2.24965 -0.00004 -0.00003 -0.00004 -0.00007 2.24957 A8 1.95618 -0.00002 0.00001 -0.00002 -0.00000 1.95617 A9 2.01181 -0.00012 -0.00015 -0.00007 -0.00022 2.01159 A10 2.15060 0.00005 0.00007 0.00002 0.00009 2.15068 A11 2.12075 0.00007 0.00008 0.00005 0.00013 2.12088 A12 1.92515 0.00000 -0.00003 0.00005 0.00002 1.92516 A13 2.21909 0.00002 -0.00001 0.00008 0.00008 2.21916 A14 2.13895 -0.00002 0.00004 -0.00013 -0.00009 2.13886 A15 1.93112 0.00007 0.00007 0.00008 0.00015 1.93126 A16 1.88042 -0.00002 0.00010 -0.00018 -0.00008 1.88035 A17 1.91765 -0.00002 -0.00020 0.00019 -0.00001 1.91764 A18 1.92821 0.00001 0.00006 0.00003 0.00009 1.92830 A19 1.88912 -0.00004 -0.00007 -0.00003 -0.00009 1.88902 A20 1.91754 0.00001 0.00005 -0.00010 -0.00005 1.91749 A21 1.82859 0.00000 -0.00004 0.00012 0.00007 1.82867 A22 1.95266 -0.00001 -0.00022 0.00027 0.00005 1.95271 A23 1.96066 -0.00002 -0.00000 -0.00017 -0.00017 1.96049 A24 1.90534 0.00002 0.00017 -0.00011 0.00006 1.90540 A25 1.94985 0.00000 0.00014 -0.00023 -0.00010 1.94976 A26 1.86756 0.00001 -0.00004 0.00012 0.00008 1.86764 A27 2.08515 -0.00003 -0.00011 0.00017 0.00006 2.08521 A28 2.12239 0.00003 0.00012 -0.00010 0.00002 2.12241 A29 2.07065 0.00000 0.00000 -0.00005 -0.00005 2.07060 A30 2.07663 0.00002 -0.00007 0.00007 -0.00000 2.07662 A31 2.13233 -0.00002 0.00001 -0.00001 0.00001 2.13233 A32 2.07216 0.00000 0.00005 -0.00003 0.00002 2.07218 A33 2.06779 -0.00000 0.00002 -0.00005 -0.00002 2.06777 A34 2.09120 0.00002 -0.00008 0.00013 0.00004 2.09124 A35 2.12303 -0.00001 0.00007 -0.00009 -0.00002 2.12301 A36 2.06499 0.00002 0.00008 0.00009 0.00017 2.06517 A37 2.06906 -0.00002 -0.00002 -0.00011 -0.00013 2.06892 A38 2.14783 -0.00000 -0.00006 0.00002 -0.00004 2.14779 A39 2.10344 -0.00005 -0.00015 -0.00018 -0.00034 2.10311 A40 2.05815 -0.00002 -0.00001 -0.00017 -0.00017 2.05798 A41 2.10053 0.00000 -0.00009 0.00006 -0.00003 2.10050 A42 2.12315 0.00002 0.00010 0.00013 0.00023 2.12338 A43 2.22321 -0.00010 -0.00010 -0.00013 -0.00023 2.22298 A44 2.04758 0.00005 0.00002 0.00006 0.00009 2.04767 A45 2.01239 0.00005 0.00008 0.00006 0.00014 2.01254 A46 1.96736 0.00001 -0.00001 0.00001 0.00000 1.96736 A47 2.19514 -0.00007 -0.00006 -0.00007 -0.00012 2.19502 A48 2.11928 0.00006 0.00006 0.00006 0.00012 2.11940 A49 1.94926 0.00001 -0.00004 0.00009 0.00005 1.94930 A50 2.10265 -0.00002 0.00005 -0.00009 -0.00004 2.10261 A51 2.23112 0.00000 -0.00001 0.00001 0.00000 2.23112 A52 2.00091 -0.00002 0.00001 -0.00009 -0.00008 2.00084 A53 2.09591 0.00001 -0.00002 0.00008 0.00006 2.09596 A54 2.18626 0.00002 0.00001 0.00000 0.00002 2.18627 A55 2.12152 0.00001 0.00003 -0.00000 0.00002 2.12154 A56 2.07962 -0.00001 -0.00002 -0.00002 -0.00004 2.07958 A57 2.08205 0.00000 -0.00001 0.00002 0.00001 2.08206 A58 2.10449 -0.00000 0.00000 -0.00001 -0.00001 2.10448 A59 2.10641 0.00000 -0.00003 0.00005 0.00002 2.10644 A60 2.07220 -0.00000 0.00002 -0.00004 -0.00001 2.07219 A61 2.08810 -0.00000 0.00003 -0.00004 -0.00001 2.08809 A62 2.10216 0.00000 0.00002 -0.00002 0.00000 2.10217 A63 2.09291 -0.00000 -0.00005 0.00006 0.00001 2.09292 A64 2.09900 -0.00000 -0.00005 0.00007 0.00002 2.09902 A65 2.09110 0.00000 0.00003 -0.00003 -0.00000 2.09110 A66 2.09308 -0.00000 0.00002 -0.00003 -0.00002 2.09306 A67 2.08771 -0.00000 0.00003 -0.00005 -0.00002 2.08769 A68 2.09255 0.00000 -0.00005 0.00006 0.00002 2.09256 A69 2.10292 0.00000 0.00001 -0.00001 0.00000 2.10293 A70 2.10500 0.00000 -0.00001 0.00002 0.00001 2.10501 A71 2.07799 -0.00000 -0.00002 0.00004 0.00001 2.07801 A72 2.10019 -0.00000 0.00003 -0.00005 -0.00002 2.10017 A73 3.14131 -0.00001 -0.00019 0.00001 -0.00018 3.14113 A74 3.14027 0.00007 0.00078 0.00080 0.00159 3.14186 D1 -0.00781 0.00003 0.00039 0.00051 0.00090 -0.00691 D2 3.07719 0.00003 0.00033 0.00056 0.00088 3.07808 D3 0.00059 -0.00003 -0.00034 -0.00055 -0.00089 -0.00031 D4 3.12418 -0.00001 -0.00010 -0.00011 -0.00021 3.12397 D5 -2.88113 -0.00001 -0.00045 0.00072 0.00026 -2.88086 D6 -0.81901 0.00001 -0.00038 0.00079 0.00040 -0.81860 D7 1.28198 0.00000 -0.00059 0.00102 0.00043 1.28240 D8 0.00376 0.00000 -0.00012 0.00032 0.00020 0.00395 D9 3.13670 -0.00000 -0.00007 0.00002 -0.00005 3.13665 D10 -0.01154 0.00001 0.00014 -0.00012 0.00002 -0.01153 D11 3.12952 -0.00000 -0.00011 0.00003 -0.00008 3.12944 D12 -0.01234 0.00001 0.00003 0.00027 0.00031 -0.01203 D13 -3.02576 0.00002 -0.00005 0.00022 0.00017 -3.02559 D14 0.00530 -0.00001 0.00006 -0.00037 -0.00032 0.00499 D15 -3.12781 -0.00000 0.00000 -0.00007 -0.00007 -3.12788 D16 0.01585 -0.00001 -0.00011 -0.00010 -0.00021 0.01563 D17 -3.12525 -0.00001 0.00011 -0.00024 -0.00012 -3.12537 D18 3.01589 -0.00000 -0.00001 -0.00003 -0.00004 3.01585 D19 -0.12521 0.00000 0.00022 -0.00017 0.00005 -0.12516 D20 1.74782 0.00003 0.00033 0.00009 0.00042 1.74824 D21 -0.36173 -0.00002 0.00016 0.00011 0.00027 -0.36146 D22 -2.45040 0.00001 0.00016 0.00023 0.00039 -2.45001 D23 -1.23865 0.00003 0.00023 0.00002 0.00026 -1.23840 D24 2.93499 -0.00001 0.00006 0.00005 0.00011 2.93509 D25 0.84632 0.00001 0.00006 0.00016 0.00022 0.84654 D26 0.01311 -0.00002 -0.00033 -0.00032 -0.00064 0.01246 D27 -3.07468 -0.00002 -0.00026 -0.00036 -0.00062 -3.07530 D28 -0.01292 0.00000 0.00006 -0.00011 -0.00005 -0.01297 D29 -3.13946 0.00001 0.00014 0.00005 0.00019 -3.13927 D30 1.21004 -0.00002 -0.00255 0.00028 -0.00227 1.20777 D31 -0.88396 -0.00002 -0.00236 -0.00004 -0.00241 -0.88637 D32 -2.94598 -0.00005 -0.00251 0.00002 -0.00248 -2.94846 D33 -2.99222 0.00000 -0.00235 0.00013 -0.00222 -2.99445 D34 1.19696 0.00001 -0.00216 -0.00020 -0.00235 1.19461 D35 -0.86506 -0.00002 -0.00230 -0.00013 -0.00243 -0.86749 D36 -0.89203 -0.00001 -0.00230 0.00001 -0.00229 -0.89432 D37 -2.98603 -0.00001 -0.00211 -0.00031 -0.00242 -2.98845 D38 1.23514 -0.00003 -0.00225 -0.00025 -0.00250 1.23263 D39 -0.08466 -0.00001 -0.00010 0.00060 0.00050 -0.08416 D40 -3.11754 -0.00002 -0.00023 0.00043 0.00020 -3.11734 D41 1.93114 0.00000 -0.00017 0.00082 0.00065 1.93179 D42 -1.10175 -0.00001 -0.00031 0.00066 0.00035 -1.10139 D43 -2.23912 0.00002 0.00007 0.00055 0.00062 -2.23850 D44 1.01119 0.00001 -0.00007 0.00039 0.00032 1.01151 D45 0.13236 -0.00000 -0.00012 -0.00013 -0.00026 0.13211 D46 -3.00916 0.00000 -0.00001 -0.00023 -0.00025 -3.00940 D47 -1.91684 0.00001 -0.00016 -0.00001 -0.00018 -1.91702 D48 1.22483 0.00001 -0.00005 -0.00011 -0.00017 1.22466 D49 2.28187 -0.00003 -0.00042 0.00018 -0.00024 2.28163 D50 -0.85965 -0.00002 -0.00032 0.00008 -0.00023 -0.85988 D51 -3.06270 -0.00001 0.00009 -0.00035 -0.00027 -3.06297 D52 0.00887 0.00000 -0.00012 0.00023 0.00011 0.00898 D53 -0.02659 0.00000 0.00023 -0.00020 0.00003 -0.02656 D54 3.04498 0.00001 0.00002 0.00038 0.00040 3.04539 D55 0.02419 -0.00000 -0.00017 0.00014 -0.00002 0.02417 D56 3.11010 0.00001 -0.00009 0.00056 0.00047 3.11057 D57 -3.00956 -0.00001 -0.00030 -0.00003 -0.00033 -3.00989 D58 0.07634 0.00001 -0.00022 0.00038 0.00017 0.07651 D59 3.13801 -0.00001 -0.00017 0.00013 -0.00005 3.13796 D60 -0.05549 -0.00001 -0.00003 -0.00007 -0.00010 -0.05559 D61 0.06400 -0.00002 0.00003 -0.00044 -0.00041 0.06359 D62 -3.12950 -0.00002 0.00017 -0.00063 -0.00046 -3.12996 D63 -3.10542 0.00000 -0.00003 -0.00002 -0.00005 -3.10547 D64 0.08928 0.00000 0.00008 -0.00012 -0.00005 0.08924 D65 0.08875 0.00000 -0.00018 0.00018 0.00001 0.08876 D66 -2.99973 0.00000 -0.00007 0.00008 0.00001 -2.99971 D67 -0.03898 0.00001 0.00019 -0.00002 0.00018 -0.03881 D68 3.04694 0.00000 0.00008 0.00009 0.00017 3.04711 D69 3.04147 0.00000 0.00009 0.00014 0.00023 3.04170 D70 -0.04310 -0.00001 0.00000 -0.00027 -0.00027 -0.04337 D71 0.07164 -0.00001 0.00019 -0.00048 -0.00029 0.07135 D72 -3.13113 -0.00001 0.00011 -0.00043 -0.00031 -3.13144 D73 -3.07003 -0.00001 0.00008 -0.00038 -0.00030 -3.07033 D74 0.01039 -0.00001 0.00001 -0.00033 -0.00032 0.01007 D75 0.00684 0.00002 0.00024 0.00051 0.00075 0.00759 D76 3.13248 0.00002 0.00016 0.00034 0.00050 3.13298 D77 -3.11511 -0.00000 -0.00002 0.00003 0.00001 -3.11511 D78 0.01053 -0.00001 -0.00010 -0.00015 -0.00025 0.01028 D79 -2.97518 -0.00001 0.00007 -0.00037 -0.00030 -2.97548 D80 0.16416 -0.00001 0.00009 -0.00045 -0.00036 0.16380 D81 0.18317 0.00000 0.00015 -0.00019 -0.00003 0.18314 D82 -2.96068 0.00000 0.00018 -0.00027 -0.00009 -2.96076 D83 -3.13826 -0.00000 0.00003 -0.00010 -0.00007 -3.13833 D84 0.01702 -0.00000 0.00005 -0.00014 -0.00009 0.01693 D85 0.00559 -0.00000 0.00000 -0.00002 -0.00002 0.00558 D86 -3.12231 -0.00000 0.00002 -0.00006 -0.00004 -3.12235 D87 3.13852 0.00000 -0.00004 0.00009 0.00005 3.13857 D88 -0.00092 0.00000 -0.00005 0.00012 0.00007 -0.00085 D89 -0.00528 -0.00000 -0.00001 0.00001 0.00000 -0.00528 D90 3.13847 0.00000 -0.00003 0.00005 0.00002 3.13849 D91 -0.00201 0.00000 0.00001 0.00002 0.00003 -0.00198 D92 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D93 3.12617 0.00000 -0.00000 0.00006 0.00005 3.12622 D94 -0.01077 0.00000 -0.00001 0.00004 0.00002 -0.01074 D95 -0.00196 -0.00000 -0.00002 -0.00000 -0.00003 -0.00199 D96 -3.14148 -0.00000 -0.00004 -0.00000 -0.00004 -3.14152 D97 3.13500 -0.00000 -0.00001 0.00002 0.00000 3.13500 D98 -0.00452 -0.00000 -0.00003 0.00002 -0.00002 -0.00454 D99 0.00227 0.00000 0.00002 -0.00001 0.00001 0.00228 D100 -3.14115 0.00000 0.00001 0.00001 0.00002 -3.14113 D101 -3.14140 0.00000 0.00004 -0.00001 0.00003 -3.14137 D102 -0.00163 0.00000 0.00003 0.00001 0.00003 -0.00160 D103 0.00138 -0.00000 0.00000 0.00000 0.00000 0.00138 D104 3.14079 -0.00000 0.00001 -0.00003 -0.00002 3.14078 D105 -3.13837 0.00000 0.00001 -0.00001 -0.00000 -3.13838 D106 0.00104 -0.00000 0.00002 -0.00005 -0.00002 0.00102 Item Value Threshold Converged? Maximum Force 0.000148 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.013896 0.000006 NO RMS Displacement 0.002370 0.000004 NO Predicted change in Energy=-5.409500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182079 5.328426 7.763259 2 9 0 -0.090822 7.412167 1.282028 3 9 0 2.995118 10.135893 4.855783 4 8 0 2.688527 5.903544 5.076579 5 1 0 1.738025 5.734302 5.023853 6 7 0 4.830775 6.197322 1.546110 7 7 0 4.815363 8.208288 2.584491 8 7 0 4.679673 7.206920 3.481903 9 7 0 1.874242 7.710519 8.780507 10 7 0 -0.077562 9.163274 15.979959 11 6 0 4.905425 7.550852 1.443235 12 6 0 4.679544 6.020088 2.845151 13 6 0 4.404645 7.489675 4.865208 14 6 0 2.899536 7.295935 5.173517 15 6 0 2.054001 8.088123 4.123103 16 6 0 1.300699 7.387552 3.177570 17 6 0 0.629279 8.098456 2.191365 18 6 0 0.635830 9.497345 2.161652 19 6 0 1.418077 10.168267 3.079917 20 6 0 2.129654 9.477717 4.021447 21 6 0 2.542296 7.825557 6.502781 22 6 0 2.189650 7.101842 7.628036 23 6 0 1.759741 5.487885 9.391429 24 6 0 1.642658 6.833084 9.766740 25 6 0 1.278874 7.311169 11.107859 26 6 0 1.222018 6.441818 12.206269 27 6 0 0.872568 6.914104 13.462346 28 6 0 0.576142 8.273472 13.634112 29 6 0 0.634470 9.152967 12.543261 30 6 0 0.984505 8.670209 11.292253 31 6 0 0.215461 8.764447 14.927711 32 1 0 5.037616 8.067171 0.502323 33 1 0 4.567733 5.081283 3.366417 34 1 0 1.273307 6.304756 3.149073 35 1 0 -0.013903 10.006153 1.449625 36 1 0 2.552408 8.902810 6.628645 37 1 0 1.598079 4.611157 10.004814 38 1 0 1.462579 5.389796 12.092971 39 1 0 0.831634 6.239901 14.311372 40 1 0 0.404250 10.204075 12.683106 41 1 0 1.032487 9.339982 10.440429 42 1 0 4.703721 8.517355 5.059176 43 1 0 4.974597 6.810342 5.503613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177354 0.000000 3 F 5.676811 5.451003 0.000000 4 O 2.793832 4.939569 4.249180 0.000000 5 H 2.804686 4.490119 4.580670 0.966890 0.000000 6 N 6.813480 5.076190 5.462226 4.140017 4.676985 7 N 6.484398 5.138178 3.491092 4.005718 4.641239 8 N 5.300634 5.257300 3.647486 2.864689 3.633113 9 N 2.608433 7.757427 4.747870 4.200870 4.246933 10 N 9.344849 14.801883 11.581652 11.711567 11.622843 11 C 7.231769 5.000771 4.687984 4.563929 5.114010 12 C 5.559093 5.209379 4.880551 2.992825 3.671641 13 C 4.243759 5.749297 2.998221 2.346391 3.196461 14 C 3.330555 4.909118 2.859276 1.411621 1.951974 15 C 4.569799 3.623381 2.369785 2.466602 2.540013 16 C 5.103466 2.351599 3.638795 2.781111 2.516595 17 C 6.413287 1.347751 4.104566 4.169244 3.852471 18 C 7.151837 2.376916 3.637626 5.062190 4.854640 19 C 6.778012 3.620121 2.375248 4.877352 4.851938 20 C 5.587532 4.086739 1.370525 3.768336 3.895042 21 C 2.820323 5.861780 2.873204 2.397826 2.684665 22 C 1.778579 6.750457 4.188035 2.862644 2.975886 23 C 1.689596 8.537554 6.610766 4.433210 4.374575 24 C 2.562988 8.679322 6.070849 4.894436 4.869435 25 C 3.991666 9.921351 7.071988 6.351761 6.301781 26 C 4.679925 11.045550 8.415445 7.298827 7.235602 27 C 6.058777 12.228504 9.431758 8.639446 8.564409 28 C 6.761601 12.400027 9.294037 9.127437 9.051736 29 C 6.314319 11.418047 8.101613 8.398169 8.333463 30 C 5.005547 10.146113 6.900648 7.013753 6.962772 31 C 8.185548 13.715944 10.538078 10.552044 10.468351 32 H 8.268979 5.228561 5.234885 5.578828 6.064142 33 H 5.008457 5.610689 5.499129 2.670615 3.343766 34 H 4.803103 2.563798 4.533774 2.424685 2.013997 35 H 8.158764 2.600532 4.546752 6.106498 5.838928 36 H 3.768383 6.147764 2.204434 3.379798 3.643902 37 H 2.424892 9.315848 7.680296 5.210263 5.107935 38 H 4.389517 11.107634 8.789256 7.141194 7.082866 39 H 6.747760 13.114455 10.453114 9.425635 9.345329 40 H 7.151050 11.748379 8.245255 9.031708 8.967830 41 H 4.957962 9.426272 5.972744 6.581980 6.545075 42 H 4.882623 6.202897 2.362278 3.300503 4.067184 43 H 3.885902 6.621363 3.923941 2.496149 3.444333 6 7 8 9 10 6 N 0.000000 7 N 2.263284 0.000000 8 N 2.188473 1.351480 0.000000 9 N 7.960362 6.876670 6.016583 0.000000 10 N 15.531408 14.293050 13.515177 7.599483 0.000000 11 C 1.359485 1.320150 2.079764 7.940348 15.451421 12 C 1.319769 2.207851 1.346857 6.779066 14.318969 13 C 3.587224 2.426266 1.438445 4.667042 12.100777 14 C 4.253788 3.347512 2.457310 3.772729 11.363506 15 C 4.233970 3.163367 2.842853 4.676143 12.094815 16 C 4.066909 3.657624 3.397457 5.641468 12.998229 17 C 4.656526 4.205938 4.343503 6.716936 13.847700 18 C 5.372765 4.394196 4.831333 6.966754 13.840742 19 C 5.455958 3.953292 4.423706 6.224575 13.025284 20 C 4.917758 3.299898 3.456910 5.082999 12.164567 21 C 5.697093 4.546022 3.751906 2.376461 9.923208 22 C 6.692049 5.792749 4.837528 1.340955 8.896312 23 C 8.454796 7.941777 6.812018 2.307907 7.764850 24 C 8.840082 7.971321 6.990164 1.340216 6.855147 25 C 10.260784 9.271428 8.350539 2.435263 5.385868 26 C 11.257082 10.421668 9.415696 3.710908 4.830732 27 C 12.576877 11.642520 10.685927 4.853580 3.507120 28 C 12.981991 11.835091 11.001993 5.055636 2.592697 29 C 12.135986 10.842020 10.112318 4.216160 3.509700 30 C 10.765513 9.524388 8.763393 2.832226 4.831737 31 C 14.386052 13.184214 12.383925 6.453714 1.162821 32 H 2.151421 2.098746 3.121867 8.869187 16.337800 33 H 2.151337 3.232784 2.131714 6.593948 14.047878 34 H 3.903410 4.060585 3.539493 5.835268 13.214675 35 H 6.163393 5.276557 5.830568 7.910554 14.554900 36 H 6.192155 4.685991 4.159722 2.551858 9.717595 37 H 9.193253 8.851636 7.666979 3.343836 7.696227 38 H 11.101042 10.468823 9.370279 4.065420 5.632037 39 H 13.377102 12.540510 11.533426 5.817234 3.486679 40 H 12.636490 11.199246 10.579429 4.858907 3.490652 41 H 10.169180 8.792420 8.140824 2.473670 5.652418 42 H 4.211927 2.496408 2.050758 4.743969 11.939070 43 H 4.007282 3.240507 2.081242 4.600061 11.866525 11 12 13 14 15 11 C 0.000000 12 C 2.087972 0.000000 13 C 3.458962 2.513142 0.000000 14 C 4.243062 3.196482 1.548530 0.000000 15 C 3.949806 3.578184 2.536610 1.563925 0.000000 16 C 4.003577 3.660198 3.534549 2.559000 1.397246 17 C 4.375499 4.599097 4.666202 3.832929 2.400324 18 C 4.747041 5.376812 5.054100 4.363703 2.800787 19 C 4.657380 5.282013 4.391094 3.850737 2.412392 20 C 4.250281 4.454302 3.136851 2.584600 1.395360 21 C 5.590961 4.604976 2.502560 1.474809 2.443407 22 C 6.769698 5.499614 3.562280 2.562474 3.643584 23 C 8.793460 7.187645 5.611538 4.728526 5.882438 24 C 8.968923 7.602107 5.664336 4.784524 5.796116 25 C 10.325418 9.027944 6.983767 6.151681 7.070452 26 C 11.429800 9.988137 8.069591 7.280328 8.290964 27 C 12.693636 11.314467 9.312230 8.541608 9.486598 28 C 12.956942 11.760839 9.600284 8.828103 9.626926 29 C 12.000767 10.964985 8.713970 7.930461 8.605116 30 C 10.659725 9.593226 7.375495 6.557050 7.271820 31 C 14.328282 13.169958 10.973982 10.222773 10.980765 32 H 1.081377 3.131710 4.446226 5.194829 4.691743 33 H 3.148243 1.079619 2.841360 3.309558 3.991555 34 H 4.201776 3.431596 3.762238 2.779466 2.176837 35 H 5.498030 6.313846 6.125557 5.449843 3.886200 36 H 5.852603 5.210530 2.921891 2.195437 2.681393 37 H 9.637477 7.920939 6.525199 5.678314 6.847750 38 H 11.399133 9.811642 8.081201 7.319635 8.435019 39 H 13.561095 12.096650 10.176362 9.428245 10.426453 40 H 12.394953 11.513872 9.191880 8.430757 8.970651 41 H 9.957416 9.055991 6.773343 5.950157 6.520678 42 H 3.748311 3.337489 1.087749 2.181748 2.842795 43 H 4.127930 2.789082 1.092657 2.156535 3.473962 16 17 18 19 20 16 C 0.000000 17 C 1.388809 0.000000 18 C 2.434208 1.399220 0.000000 19 C 2.784904 2.386597 1.380311 0.000000 20 C 2.401684 2.739104 2.385526 1.367362 0.000000 21 C 3.576372 4.724661 5.027414 4.297459 3.009472 22 C 4.547363 5.743291 6.167183 5.539285 4.319244 23 C 6.513946 7.741702 8.343178 7.864978 6.700172 24 C 6.621294 7.746897 8.120921 7.475793 6.343472 25 C 7.930686 8.974723 9.231873 8.522337 7.458886 26 C 9.078436 10.168289 10.515426 9.859774 8.776776 27 C 10.304565 11.335647 11.594605 10.894125 9.863211 28 C 10.518988 11.444209 11.537711 10.755935 9.811571 29 C 9.553885 10.405468 10.387319 9.549856 8.658080 30 C 8.221513 9.125747 9.174618 8.359104 7.404597 31 C 11.880210 12.760458 12.793987 11.991130 11.095922 32 H 4.645792 4.720941 4.916756 4.915248 4.778088 33 H 4.003505 5.098578 6.034312 5.989977 5.069707 34 H 1.083517 2.132917 3.402059 3.866841 3.400302 35 H 3.401624 2.145500 1.089964 2.175937 3.389447 36 H 3.971487 4.902537 4.897017 3.934661 2.703095 37 H 7.376182 8.611028 9.290637 8.880769 7.730890 38 H 9.137922 10.299176 10.778988 10.201515 9.072243 39 H 11.202619 12.263349 12.580341 11.913083 10.865121 40 H 9.954478 10.703312 10.547705 9.656622 8.861656 41 H 7.525493 8.351708 8.289768 7.416999 6.513530 42 H 4.049377 5.000089 5.089573 4.175934 2.936834 43 H 4.386477 5.613557 6.100294 5.458827 4.171979 21 22 23 24 25 21 C 0.000000 22 C 1.383591 0.000000 23 C 3.797551 2.428833 0.000000 24 C 3.528141 2.223845 1.401473 0.000000 25 C 4.802871 3.603123 2.549848 1.469525 0.000000 26 C 6.015617 4.725691 3.020341 2.506258 1.401966 27 C 7.214865 5.984072 4.403810 3.775858 2.422056 28 C 7.410956 6.328434 5.211599 4.262481 2.793173 29 C 6.472188 5.548435 4.963175 3.755978 2.422366 30 C 5.106779 4.163969 3.786992 2.476971 1.402728 31 C 8.790627 7.742540 6.615971 5.692335 4.223048 32 H 6.503115 7.734247 9.819032 9.943749 11.277281 33 H 4.633596 5.281982 6.659648 7.251828 8.701661 34 H 3.894937 4.640705 6.314341 6.648990 8.022167 35 H 6.068240 7.173802 9.307674 9.054665 10.110177 36 H 1.084628 2.091379 4.463520 3.867693 4.921236 37 H 4.846457 3.493213 1.082140 2.235090 2.934053 38 H 6.192653 4.836877 2.719606 2.743512 2.166995 39 H 8.149525 6.874163 5.062879 4.654385 3.407365 40 H 6.958808 6.193967 5.908887 4.626276 3.408120 41 H 4.480857 3.775957 4.058073 2.666591 2.149943 42 H 2.689672 3.863066 6.050878 5.862426 7.054858 43 H 2.818703 3.514837 5.215295 5.410785 6.731773 26 27 28 29 30 26 C 0.000000 27 C 1.386686 0.000000 28 C 2.410570 1.401874 0.000000 29 C 2.794478 2.431854 1.402452 0.000000 30 C 2.420240 2.793874 2.410075 1.385857 0.000000 31 C 3.716720 2.450072 1.429876 2.451962 3.717104 32 H 12.417042 13.661602 13.870516 12.866656 11.541836 33 H 9.549233 10.906019 11.469457 10.782562 9.409506 34 H 9.058379 10.339028 10.691021 9.837235 8.484702 35 H 11.399007 12.435918 12.321204 11.145271 9.982930 36 H 6.239896 7.312747 7.306043 6.222841 4.925613 37 H 2.887759 4.217163 5.256303 5.291531 4.302311 38 H 1.085107 2.132326 3.387694 3.879431 3.410398 39 H 2.150495 1.084929 2.158557 3.413363 3.878768 40 H 3.879522 3.413275 2.158979 1.085074 2.150328 41 H 3.399039 3.878458 3.397839 2.148324 1.084667 42 H 8.216511 9.373442 9.519765 8.542502 7.259971 43 H 7.690465 8.954263 9.359069 8.595420 7.272434 31 32 33 34 35 31 C 0.000000 32 H 15.226004 0.000000 33 H 12.890752 4.164055 0.000000 34 H 12.079132 4.927618 3.520990 0.000000 35 H 13.537106 5.493167 6.994271 4.271460 0.000000 36 H 8.622932 6.663811 5.413662 4.526965 5.884350 37 H 6.587592 10.680439 7.287535 7.069295 10.241861 38 H 4.580319 12.421448 9.267681 8.992569 11.694938 39 H 2.670745 14.550568 11.622946 11.171222 13.428482 40 H 2.673280 13.206283 11.418331 10.337202 11.243003 41 H 4.597224 10.790137 8.981989 7.901549 9.075972 42 H 10.844054 4.591194 3.832822 4.506865 6.123835 43 H 10.736923 5.157179 2.778992 4.415771 7.178660 36 37 38 39 40 36 H 0.000000 37 H 5.543243 0.000000 38 H 6.586946 2.232721 0.000000 39 H 8.311223 4.667621 2.458062 0.000000 40 H 6.554721 6.314999 4.964434 4.306807 0.000000 41 H 4.126860 4.782410 4.303469 4.963370 2.484137 42 H 2.690716 7.025862 8.352300 10.285085 8.913741 43 H 3.392804 6.041365 7.600781 9.750187 9.162457 41 42 43 41 H 0.000000 42 H 6.566015 0.000000 43 H 6.805253 1.784599 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396201 0.0578720 0.0550206 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6228344324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5780137122 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000447 0.000326 -0.000269 Rot= 1.000000 -0.000009 -0.000011 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2871 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2892 1246. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532460 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024635 0.000014255 0.000021319 2 9 0.000000653 -0.000008894 -0.000014676 3 9 -0.000014641 0.000004437 -0.000009314 4 8 0.000004641 0.000022170 0.000000975 5 1 0.000001540 0.000006440 -0.000010964 6 7 -0.000013343 0.000015670 -0.000017670 7 7 -0.000022951 -0.000018075 -0.000019350 8 7 0.000022091 -0.000013871 0.000004717 9 7 -0.000000704 0.000005570 0.000008729 10 7 -0.000019279 -0.000003951 -0.000003854 11 6 0.000027259 0.000027293 -0.000021590 12 6 -0.000012328 0.000003038 0.000041424 13 6 -0.000004394 -0.000017621 0.000012102 14 6 -0.000041578 0.000022621 -0.000003943 15 6 0.000016534 -0.000041558 -0.000001474 16 6 0.000018800 0.000011690 0.000008031 17 6 -0.000014115 0.000028261 0.000012044 18 6 0.000002657 -0.000031830 -0.000000452 19 6 -0.000005767 0.000027207 0.000001955 20 6 0.000011818 -0.000001127 0.000006641 21 6 0.000007742 -0.000021515 -0.000004019 22 6 0.000019624 -0.000014333 -0.000011096 23 6 0.000026140 -0.000003691 -0.000025173 24 6 -0.000021946 0.000009402 0.000023022 25 6 -0.000000717 0.000007772 -0.000004307 26 6 0.000006949 -0.000000959 -0.000018766 27 6 -0.000007551 0.000014776 0.000012346 28 6 -0.000012163 -0.000014171 -0.000015458 29 6 -0.000006894 0.000004486 0.000015159 30 6 0.000012909 -0.000023221 -0.000012215 31 6 0.000038013 0.000008593 0.000017579 32 1 0.000001160 0.000001985 -0.000006971 33 1 0.000001641 -0.000001105 0.000007826 34 1 -0.000007160 -0.000005711 0.000007016 35 1 -0.000003468 -0.000000877 -0.000000778 36 1 -0.000002025 0.000000145 0.000002734 37 1 0.000003404 -0.000006450 0.000001581 38 1 -0.000000278 -0.000002844 -0.000000139 39 1 0.000000368 -0.000000432 -0.000000366 40 1 -0.000000045 -0.000002425 0.000000533 41 1 -0.000000309 0.000002023 -0.000001926 42 1 0.000002434 -0.000002344 -0.000002165 43 1 0.000009910 -0.000000827 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041578 RMS 0.000014363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038616 RMS 0.000009219 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= -5.23D-07 DEPred=-5.41D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 7.96D-03 DXMaxT set to 3.90D-01 ITU= 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00445 0.00793 0.00972 0.01152 0.01184 Eigenvalues --- 0.01272 0.01491 0.01574 0.01679 0.01786 Eigenvalues --- 0.01797 0.01833 0.02004 0.02024 0.02058 Eigenvalues --- 0.02064 0.02095 0.02113 0.02123 0.02133 Eigenvalues --- 0.02156 0.02166 0.02167 0.02189 0.02197 Eigenvalues --- 0.02199 0.02203 0.02235 0.02275 0.02320 Eigenvalues --- 0.02446 0.02471 0.02506 0.02590 0.03086 Eigenvalues --- 0.03404 0.05450 0.05515 0.06603 0.07175 Eigenvalues --- 0.07958 0.08357 0.09214 0.12517 0.13124 Eigenvalues --- 0.15718 0.15865 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16018 0.16100 Eigenvalues --- 0.16264 0.17300 0.21305 0.22028 0.22141 Eigenvalues --- 0.22758 0.22908 0.23144 0.23555 0.23681 Eigenvalues --- 0.23836 0.23980 0.24699 0.24876 0.24953 Eigenvalues --- 0.25015 0.25033 0.25380 0.25889 0.25928 Eigenvalues --- 0.26869 0.28012 0.29222 0.33103 0.34171 Eigenvalues --- 0.34397 0.34620 0.34887 0.35067 0.35244 Eigenvalues --- 0.35293 0.35309 0.35377 0.35517 0.35676 Eigenvalues --- 0.35734 0.35814 0.35983 0.36115 0.37269 Eigenvalues --- 0.40250 0.40905 0.41113 0.41556 0.42307 Eigenvalues --- 0.43392 0.43566 0.44262 0.45314 0.45414 Eigenvalues --- 0.46362 0.46521 0.46656 0.46821 0.48004 Eigenvalues --- 0.48652 0.49572 0.51352 0.51950 0.52289 Eigenvalues --- 0.53126 0.53868 0.54241 0.55794 0.56401 Eigenvalues --- 0.59903 0.65953 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.97745094D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02573 0.01325 0.05131 -0.04898 -0.02875 RFO-DIIS coefs: -0.00582 -0.00675 Iteration 1 RMS(Cart)= 0.00080810 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36103 -0.00001 0.00009 -0.00013 -0.00004 3.36099 R2 3.19287 -0.00002 0.00006 -0.00018 -0.00011 3.19276 R3 2.54688 0.00001 -0.00006 0.00010 0.00004 2.54692 R4 2.58992 -0.00001 -0.00002 0.00004 0.00002 2.58994 R5 1.82716 -0.00000 0.00001 -0.00006 -0.00005 1.82711 R6 2.66758 -0.00003 0.00011 -0.00011 0.00001 2.66758 R7 2.56905 0.00001 0.00000 0.00001 0.00002 2.56907 R8 2.49400 0.00004 -0.00005 0.00012 0.00007 2.49407 R9 2.55393 0.00002 -0.00000 0.00003 0.00003 2.55395 R10 2.49472 -0.00000 -0.00001 0.00001 -0.00000 2.49472 R11 2.54519 -0.00002 0.00003 -0.00008 -0.00005 2.54514 R12 2.71827 0.00001 -0.00003 0.00008 0.00004 2.71831 R13 2.53404 0.00001 -0.00002 0.00009 0.00006 2.53410 R14 2.53264 0.00000 0.00000 0.00000 0.00001 2.53265 R15 2.19741 0.00000 -0.00000 0.00001 0.00001 2.19742 R16 2.04351 0.00001 -0.00001 0.00002 0.00001 2.04352 R17 2.04018 0.00001 0.00000 0.00000 0.00000 2.04018 R18 2.92630 0.00001 -0.00001 0.00007 0.00006 2.92636 R19 2.05555 -0.00000 0.00000 -0.00001 -0.00001 2.05553 R20 2.06482 0.00001 -0.00001 0.00002 0.00001 2.06483 R21 2.95539 -0.00002 -0.00002 -0.00017 -0.00019 2.95520 R22 2.78699 -0.00001 0.00004 -0.00007 -0.00003 2.78695 R23 2.64041 -0.00002 -0.00000 -0.00004 -0.00004 2.64037 R24 2.63685 0.00002 0.00004 -0.00001 0.00003 2.63688 R25 2.62447 0.00000 0.00001 -0.00000 0.00001 2.62448 R26 2.04755 0.00001 0.00001 0.00001 0.00001 2.04756 R27 2.64414 -0.00002 0.00004 -0.00009 -0.00005 2.64410 R28 2.60841 0.00001 -0.00007 0.00014 0.00008 2.60849 R29 2.05973 0.00000 -0.00001 0.00001 0.00000 2.05974 R30 2.58394 0.00001 -0.00006 0.00009 0.00003 2.58397 R31 2.61461 0.00000 -0.00000 -0.00002 -0.00003 2.61458 R32 2.04965 0.00000 -0.00001 0.00001 0.00000 2.04965 R33 2.64840 0.00001 -0.00003 0.00009 0.00006 2.64846 R34 2.04495 0.00001 -0.00001 0.00002 0.00001 2.04496 R35 2.77700 -0.00001 0.00002 -0.00004 -0.00003 2.77697 R36 2.64933 -0.00001 0.00000 -0.00001 -0.00001 2.64932 R37 2.65077 -0.00002 0.00002 -0.00006 -0.00004 2.65073 R38 2.62046 0.00001 -0.00002 0.00006 0.00004 2.62050 R39 2.05055 0.00000 0.00000 -0.00001 -0.00001 2.05055 R40 2.64916 -0.00001 0.00001 -0.00004 -0.00003 2.64913 R41 2.05022 -0.00000 0.00000 -0.00001 -0.00001 2.05021 R42 2.65025 -0.00000 0.00001 -0.00001 -0.00000 2.65025 R43 2.70207 0.00001 -0.00002 0.00003 0.00001 2.70209 R44 2.61889 0.00001 -0.00002 0.00005 0.00003 2.61892 R45 2.05049 -0.00000 0.00001 -0.00002 -0.00001 2.05048 R46 2.04972 0.00000 -0.00000 0.00001 0.00001 2.04973 A1 1.55102 0.00001 -0.00003 0.00006 0.00003 1.55105 A2 1.90006 -0.00001 -0.00004 -0.00000 -0.00004 1.90001 A3 1.78695 0.00002 -0.00002 0.00006 0.00004 1.78699 A4 1.78431 0.00002 -0.00004 0.00012 0.00008 1.78439 A5 1.91664 -0.00000 0.00001 -0.00004 -0.00003 1.91661 A6 2.10845 0.00002 -0.00005 0.00012 0.00007 2.10852 A7 2.24957 -0.00001 0.00003 -0.00009 -0.00006 2.24952 A8 1.95617 0.00000 -0.00000 0.00002 0.00001 1.95619 A9 2.01159 -0.00003 0.00005 -0.00013 -0.00008 2.01151 A10 2.15068 0.00001 -0.00002 0.00004 0.00003 2.15071 A11 2.12088 0.00002 -0.00003 0.00009 0.00006 2.12094 A12 1.92516 -0.00001 0.00001 -0.00001 -0.00000 1.92516 A13 2.21916 0.00001 -0.00001 0.00008 0.00006 2.21923 A14 2.13886 -0.00000 0.00001 -0.00007 -0.00006 2.13880 A15 1.93126 -0.00000 -0.00002 0.00005 0.00003 1.93129 A16 1.88035 -0.00000 0.00006 -0.00013 -0.00007 1.88027 A17 1.91764 -0.00000 -0.00003 0.00004 0.00001 1.91765 A18 1.92830 0.00000 0.00002 0.00003 0.00005 1.92835 A19 1.88902 0.00000 -0.00004 0.00006 0.00002 1.88904 A20 1.91749 -0.00000 0.00001 -0.00005 -0.00004 1.91744 A21 1.82867 -0.00000 -0.00006 -0.00002 -0.00008 1.82859 A22 1.95271 -0.00002 -0.00001 -0.00010 -0.00011 1.95260 A23 1.96049 0.00001 -0.00008 -0.00004 -0.00012 1.96037 A24 1.90540 0.00001 0.00005 0.00006 0.00011 1.90551 A25 1.94976 -0.00001 0.00006 -0.00012 -0.00006 1.94970 A26 1.86764 0.00001 0.00005 0.00020 0.00025 1.86789 A27 2.08521 -0.00003 0.00002 -0.00007 -0.00005 2.08516 A28 2.12241 0.00004 -0.00003 0.00017 0.00014 2.12255 A29 2.07060 -0.00001 -0.00001 -0.00006 -0.00006 2.07054 A30 2.07662 0.00001 0.00004 0.00002 0.00005 2.07668 A31 2.13233 -0.00001 0.00000 -0.00001 -0.00001 2.13233 A32 2.07218 -0.00000 -0.00005 0.00002 -0.00003 2.07215 A33 2.06777 -0.00000 0.00000 -0.00002 -0.00002 2.06775 A34 2.09124 0.00000 0.00001 0.00004 0.00005 2.09129 A35 2.12301 0.00000 -0.00002 -0.00001 -0.00003 2.12298 A36 2.06517 0.00001 -0.00008 0.00015 0.00007 2.06524 A37 2.06892 -0.00001 0.00005 -0.00012 -0.00007 2.06885 A38 2.14779 -0.00000 0.00003 -0.00004 -0.00000 2.14779 A39 2.10311 -0.00001 0.00016 -0.00028 -0.00012 2.10299 A40 2.05798 0.00001 0.00005 -0.00006 -0.00001 2.05797 A41 2.10050 -0.00001 0.00003 -0.00010 -0.00007 2.10043 A42 2.12338 -0.00000 -0.00009 0.00018 0.00009 2.12347 A43 2.22298 0.00002 0.00001 -0.00001 -0.00000 2.22297 A44 2.04767 -0.00000 0.00002 -0.00000 0.00002 2.04769 A45 2.01254 -0.00001 -0.00003 0.00002 -0.00001 2.01252 A46 1.96736 -0.00001 0.00000 -0.00003 -0.00002 1.96734 A47 2.19502 0.00001 0.00002 0.00000 0.00002 2.19504 A48 2.11940 -0.00000 -0.00002 0.00004 0.00002 2.11941 A49 1.94930 0.00000 0.00000 0.00003 0.00004 1.94934 A50 2.10261 -0.00000 0.00002 -0.00005 -0.00004 2.10257 A51 2.23112 0.00000 -0.00002 0.00002 -0.00000 2.23112 A52 2.00084 -0.00001 0.00002 -0.00008 -0.00005 2.00078 A53 2.09596 -0.00000 -0.00002 0.00004 0.00003 2.09599 A54 2.18627 0.00001 -0.00001 0.00004 0.00003 2.18630 A55 2.12154 0.00000 0.00000 0.00001 0.00001 2.12155 A56 2.07958 -0.00000 0.00001 -0.00003 -0.00002 2.07956 A57 2.08206 0.00000 -0.00001 0.00002 0.00001 2.08207 A58 2.10448 -0.00000 0.00001 -0.00002 -0.00001 2.10447 A59 2.10644 0.00000 -0.00000 0.00003 0.00002 2.10646 A60 2.07219 0.00000 -0.00000 -0.00001 -0.00001 2.07218 A61 2.08809 0.00000 0.00000 -0.00001 -0.00000 2.08809 A62 2.10217 -0.00000 0.00000 -0.00001 -0.00000 2.10216 A63 2.09292 -0.00000 -0.00001 0.00001 0.00001 2.09293 A64 2.09902 -0.00000 -0.00001 0.00002 0.00001 2.09903 A65 2.09110 0.00000 -0.00000 -0.00000 -0.00001 2.09109 A66 2.09306 0.00000 0.00001 -0.00002 -0.00000 2.09306 A67 2.08769 -0.00000 0.00001 -0.00002 -0.00002 2.08768 A68 2.09256 0.00000 -0.00001 0.00002 0.00001 2.09257 A69 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10293 A70 2.10501 0.00000 0.00000 0.00001 0.00001 2.10502 A71 2.07801 0.00000 -0.00001 0.00002 0.00001 2.07801 A72 2.10017 -0.00000 0.00001 -0.00003 -0.00002 2.10015 A73 3.14113 0.00000 0.00011 -0.00008 0.00004 3.14117 A74 3.14186 -0.00004 0.00010 -0.00161 -0.00151 3.14035 D1 -0.00691 -0.00001 -0.00005 -0.00011 -0.00016 -0.00707 D2 3.07808 -0.00000 -0.00003 0.00013 0.00010 3.07817 D3 -0.00031 0.00001 0.00003 0.00016 0.00019 -0.00012 D4 3.12397 0.00000 -0.00004 0.00014 0.00010 3.12407 D5 -2.88086 0.00000 0.00040 0.00042 0.00082 -2.88004 D6 -0.81860 0.00000 0.00042 0.00043 0.00085 -0.81775 D7 1.28240 0.00001 0.00041 0.00060 0.00101 1.28342 D8 0.00395 -0.00001 -0.00005 -0.00028 -0.00032 0.00363 D9 3.13665 -0.00000 0.00001 0.00002 0.00002 3.13667 D10 -0.01153 0.00000 0.00003 0.00010 0.00013 -0.01140 D11 3.12944 0.00001 -0.00000 0.00016 0.00016 3.12960 D12 -0.01203 -0.00001 -0.00002 -0.00024 -0.00026 -0.01230 D13 -3.02559 -0.00000 0.00003 -0.00016 -0.00013 -3.02572 D14 0.00499 0.00001 0.00005 0.00032 0.00037 0.00536 D15 -3.12788 0.00000 -0.00001 0.00004 0.00003 -3.12785 D16 0.01563 0.00000 -0.00000 0.00009 0.00008 0.01572 D17 -3.12537 0.00000 0.00003 0.00003 0.00006 -3.12531 D18 3.01585 -0.00000 -0.00007 0.00002 -0.00005 3.01580 D19 -0.12516 -0.00000 -0.00004 -0.00004 -0.00007 -0.12523 D20 1.74824 -0.00000 0.00008 0.00004 0.00013 1.74836 D21 -0.36146 -0.00000 0.00003 0.00006 0.00009 -0.36137 D22 -2.45001 0.00000 0.00000 0.00018 0.00018 -2.44984 D23 -1.23840 0.00000 0.00015 0.00013 0.00028 -1.23811 D24 2.93509 0.00000 0.00010 0.00015 0.00025 2.93534 D25 0.84654 0.00001 0.00007 0.00027 0.00033 0.84687 D26 0.01246 0.00000 0.00006 0.00002 0.00008 0.01254 D27 -3.07530 -0.00000 0.00004 -0.00020 -0.00016 -3.07547 D28 -0.01297 0.00000 -0.00003 0.00010 0.00007 -0.01290 D29 -3.13927 -0.00000 -0.00004 -0.00000 -0.00004 -3.13931 D30 1.20777 -0.00001 -0.00036 0.00012 -0.00024 1.20752 D31 -0.88637 0.00001 -0.00034 0.00021 -0.00012 -0.88649 D32 -2.94846 -0.00001 -0.00047 -0.00000 -0.00047 -2.94893 D33 -2.99445 -0.00001 -0.00028 0.00001 -0.00028 -2.99472 D34 1.19461 0.00001 -0.00026 0.00010 -0.00016 1.19445 D35 -0.86749 -0.00001 -0.00039 -0.00012 -0.00051 -0.86800 D36 -0.89432 -0.00000 -0.00029 -0.00000 -0.00029 -0.89461 D37 -2.98845 0.00001 -0.00026 0.00009 -0.00017 -2.98862 D38 1.23263 -0.00001 -0.00039 -0.00012 -0.00052 1.23212 D39 -0.08416 0.00000 -0.00030 0.00021 -0.00009 -0.08425 D40 -3.11734 0.00000 -0.00022 -0.00019 -0.00041 -3.11775 D41 1.93179 -0.00000 -0.00035 0.00017 -0.00019 1.93160 D42 -1.10139 -0.00001 -0.00027 -0.00023 -0.00051 -1.10190 D43 -2.23850 -0.00000 -0.00022 0.00018 -0.00004 -2.23854 D44 1.01151 -0.00000 -0.00014 -0.00022 -0.00036 1.01114 D45 0.13211 0.00000 0.00005 -0.00019 -0.00014 0.13197 D46 -3.00940 -0.00000 0.00004 -0.00027 -0.00023 -3.00963 D47 -1.91702 0.00001 0.00014 -0.00006 0.00008 -1.91693 D48 1.22466 0.00001 0.00014 -0.00014 -0.00001 1.22465 D49 2.28163 -0.00001 0.00001 -0.00019 -0.00018 2.28145 D50 -0.85988 -0.00001 0.00001 -0.00028 -0.00027 -0.86015 D51 -3.06297 -0.00001 0.00008 -0.00036 -0.00028 -3.06325 D52 0.00898 -0.00000 -0.00007 0.00009 0.00001 0.00900 D53 -0.02656 0.00000 -0.00000 0.00004 0.00004 -0.02652 D54 3.04539 0.00001 -0.00015 0.00049 0.00034 3.04572 D55 0.02417 -0.00000 0.00004 0.00008 0.00012 0.02429 D56 3.11057 0.00000 -0.00011 0.00049 0.00038 3.11095 D57 -3.00989 -0.00000 0.00011 -0.00031 -0.00020 -3.01009 D58 0.07651 0.00000 -0.00003 0.00010 0.00006 0.07657 D59 3.13796 -0.00001 0.00003 -0.00019 -0.00015 3.13781 D60 -0.05559 -0.00000 0.00002 -0.00006 -0.00004 -0.05563 D61 0.06359 -0.00001 0.00018 -0.00061 -0.00044 0.06315 D62 -3.12996 -0.00000 0.00016 -0.00048 -0.00033 -3.13029 D63 -3.10547 0.00000 -0.00002 0.00008 0.00006 -3.10541 D64 0.08924 0.00000 -0.00001 0.00011 0.00010 0.08934 D65 0.08876 -0.00000 -0.00000 -0.00005 -0.00005 0.08871 D66 -2.99971 -0.00000 0.00001 -0.00002 -0.00001 -2.99973 D67 -0.03881 0.00000 -0.00003 0.00018 0.00015 -0.03866 D68 3.04711 0.00000 -0.00005 0.00015 0.00011 3.04721 D69 3.04170 0.00000 -0.00010 0.00021 0.00011 3.04181 D70 -0.04337 -0.00000 0.00005 -0.00021 -0.00016 -0.04353 D71 0.07135 -0.00001 -0.00008 -0.00046 -0.00054 0.07080 D72 -3.13144 -0.00000 -0.00006 -0.00020 -0.00027 -3.13171 D73 -3.07033 -0.00001 -0.00007 -0.00038 -0.00045 -3.07078 D74 0.01007 -0.00000 -0.00005 -0.00012 -0.00018 0.00989 D75 0.00759 -0.00001 -0.00001 -0.00018 -0.00019 0.00740 D76 3.13298 -0.00001 0.00000 -0.00008 -0.00008 3.13290 D77 -3.11511 -0.00000 0.00007 -0.00016 -0.00009 -3.11520 D78 0.01028 0.00000 0.00008 -0.00006 0.00002 0.01030 D79 -2.97548 -0.00000 -0.00006 -0.00029 -0.00035 -2.97584 D80 0.16380 -0.00000 -0.00005 -0.00034 -0.00039 0.16341 D81 0.18314 -0.00001 -0.00007 -0.00040 -0.00048 0.18266 D82 -2.96076 -0.00001 -0.00006 -0.00045 -0.00051 -2.96128 D83 -3.13833 -0.00000 0.00001 -0.00006 -0.00005 -3.13837 D84 0.01693 -0.00000 0.00002 -0.00012 -0.00010 0.01683 D85 0.00558 0.00000 0.00000 -0.00001 -0.00001 0.00557 D86 -3.12235 -0.00000 0.00001 -0.00006 -0.00006 -3.12241 D87 3.13857 0.00000 -0.00001 0.00006 0.00005 3.13862 D88 -0.00085 0.00000 -0.00002 0.00008 0.00006 -0.00079 D89 -0.00528 0.00000 0.00000 0.00001 0.00001 -0.00527 D90 3.13849 0.00000 -0.00001 0.00002 0.00002 3.13851 D91 -0.00198 -0.00000 0.00000 -0.00003 -0.00003 -0.00200 D92 -3.13894 0.00000 -0.00001 0.00001 -0.00000 -3.13894 D93 3.12622 0.00000 -0.00000 0.00003 0.00002 3.12624 D94 -0.01074 0.00000 -0.00001 0.00006 0.00005 -0.01069 D95 -0.00199 0.00000 -0.00001 0.00007 0.00006 -0.00192 D96 -3.14152 0.00000 -0.00001 0.00012 0.00011 -3.14141 D97 3.13500 0.00000 0.00000 0.00003 0.00003 3.13503 D98 -0.00454 0.00000 -0.00001 0.00009 0.00008 -0.00446 D99 0.00228 -0.00000 0.00001 -0.00007 -0.00006 0.00222 D100 -3.14113 -0.00000 0.00000 -0.00001 -0.00001 -3.14114 D101 -3.14137 -0.00000 0.00002 -0.00012 -0.00011 -3.14148 D102 -0.00160 -0.00000 0.00001 -0.00007 -0.00006 -0.00166 D103 0.00138 0.00000 -0.00001 0.00003 0.00002 0.00141 D104 3.14078 0.00000 -0.00000 0.00002 0.00001 3.14079 D105 -3.13838 -0.00000 0.00000 -0.00003 -0.00003 -3.13840 D106 0.00102 -0.00000 0.00001 -0.00004 -0.00003 0.00098 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003767 0.000006 NO RMS Displacement 0.000808 0.000004 NO Predicted change in Energy=-9.883300D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181158 5.328817 7.762791 2 9 0 -0.090374 7.411187 1.281649 3 9 0 2.993798 10.136662 4.855631 4 8 0 2.688554 5.904105 5.076636 5 1 0 1.738129 5.734854 5.023031 6 7 0 4.831265 6.196786 1.546751 7 7 0 4.815890 8.208073 2.584398 8 7 0 4.679930 7.207056 3.482181 9 7 0 1.874243 7.710799 8.780544 10 7 0 -0.077545 9.162650 15.980207 11 6 0 4.906360 7.550265 1.443392 12 6 0 4.679719 6.020025 2.845856 13 6 0 4.404588 7.490274 4.865354 14 6 0 2.899405 7.296532 5.173468 15 6 0 2.053915 8.088331 4.122872 16 6 0 1.300974 7.387409 3.177343 17 6 0 0.629229 8.097925 2.191074 18 6 0 0.635080 9.496792 2.161338 19 6 0 1.416893 10.168229 3.079660 20 6 0 2.128843 9.477977 4.021150 21 6 0 2.542100 7.826040 6.502741 22 6 0 2.189435 7.102235 7.627915 23 6 0 1.759136 5.488080 9.391000 24 6 0 1.642396 6.833255 9.766621 25 6 0 1.278852 7.311167 11.107849 26 6 0 1.221337 6.441535 12.205995 27 6 0 0.872169 6.913716 13.462215 28 6 0 0.576743 8.273239 13.634364 29 6 0 0.635700 9.153007 12.543768 30 6 0 0.985442 8.670344 11.292622 31 6 0 0.216493 8.764122 14.928124 32 1 0 5.038878 8.066225 0.502321 33 1 0 4.567644 5.081452 3.367486 34 1 0 1.273873 6.304593 3.149039 35 1 0 -0.014892 10.005194 1.449237 36 1 0 2.552256 8.903281 6.628728 37 1 0 1.597305 4.611252 10.004211 38 1 0 1.461101 5.389367 12.092407 39 1 0 0.830722 6.239297 14.311038 40 1 0 0.406243 10.204235 12.683905 41 1 0 1.033916 9.340333 10.440993 42 1 0 4.703597 8.518034 5.058961 43 1 0 4.974497 6.811246 5.504130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176443 0.000000 3 F 5.676913 5.451025 0.000000 4 O 2.793535 4.939197 4.249300 0.000000 5 H 2.804893 4.489038 4.580463 0.966864 0.000000 6 N 6.812899 5.076177 5.463296 4.139682 4.676045 7 N 6.484419 5.138444 3.492560 4.005631 4.640729 8 N 5.300496 5.257358 3.648561 2.864532 3.632601 9 N 2.608421 7.757765 4.747963 4.200735 4.247563 10 N 9.344835 14.802547 11.581798 11.711416 11.623517 11 C 7.231623 5.001285 4.689427 4.563877 5.113436 12 C 5.558491 5.209210 4.881417 2.992417 3.670745 13 C 4.243899 5.749250 2.998965 2.346347 3.196305 14 C 3.330522 4.908989 2.859418 1.411625 1.951930 15 C 4.569477 3.623403 2.369805 2.466430 2.539461 16 C 5.102829 2.351610 3.638777 2.780806 2.515673 17 C 6.412525 1.347773 4.104570 4.168949 3.851460 18 C 7.151129 2.376949 3.637608 5.061928 4.853678 19 C 6.777590 3.620218 2.375225 4.877272 4.851257 20 C 5.587320 4.086736 1.370536 3.768274 3.894534 21 C 2.820307 5.861896 2.873321 2.397719 2.684953 22 C 1.778558 6.750413 4.188115 2.862457 2.976378 23 C 1.689536 8.537014 6.610846 4.432903 4.374985 24 C 2.562993 8.679358 6.070965 4.894254 4.870041 25 C 3.991651 9.921643 7.072106 6.351583 6.302437 26 C 4.679899 11.045458 8.415666 7.298583 7.236120 27 C 6.058778 12.228662 9.431966 8.639242 8.565012 28 C 6.761593 12.400716 9.294119 9.127280 9.052473 29 C 6.314318 11.419126 8.101583 8.398073 8.334303 30 C 5.005521 10.147041 6.900611 7.013640 6.963577 31 C 8.185550 13.716811 10.538141 10.551900 10.469131 32 H 8.268881 5.229307 5.236447 5.578812 6.063585 33 H 5.007515 5.610304 5.499702 2.670006 3.342741 34 H 4.802293 2.563760 4.533800 2.424323 2.012954 35 H 8.157947 2.600511 4.546759 6.106191 5.837884 36 H 3.768369 6.148259 2.204554 3.379737 3.644173 37 H 2.424819 9.315095 7.680379 5.209922 5.108274 38 H 4.389501 11.107085 8.789590 7.140913 7.083232 39 H 6.747754 13.114371 10.453376 9.425395 9.345850 40 H 7.151041 11.749859 8.245112 9.031644 8.968739 41 H 4.957943 9.427577 5.972566 6.581931 6.545969 42 H 4.883083 6.202851 2.363200 3.300506 4.067110 43 H 3.886114 6.621343 3.924552 2.496235 3.444438 6 7 8 9 10 6 N 0.000000 7 N 2.263233 0.000000 8 N 2.188479 1.351494 0.000000 9 N 7.960150 6.876976 6.016501 0.000000 10 N 15.531176 14.293517 13.515123 7.599506 0.000000 11 C 1.359495 1.320149 2.079838 7.940612 15.451799 12 C 1.319805 2.207818 1.346831 6.778638 14.318479 13 C 3.587240 2.426348 1.438468 4.666904 12.100674 14 C 4.253775 3.347702 2.457381 3.772741 11.363549 15 C 4.234149 3.163818 2.843076 4.676400 12.095192 16 C 4.066862 3.657828 3.397469 5.641727 12.998659 17 C 4.656886 4.206538 4.343821 6.717219 13.848225 18 C 5.373614 4.395332 4.832011 6.967007 13.841265 19 C 5.457115 3.954829 4.424701 6.224806 13.025692 20 C 4.918532 3.301081 3.457689 5.083263 12.164975 21 C 5.697068 4.546370 3.751964 2.376489 9.923277 22 C 6.691761 5.792945 4.837423 1.340988 8.896364 23 C 8.454141 7.941785 6.811759 2.307897 7.764889 24 C 8.839697 7.971545 6.990030 1.340219 6.855139 25 C 10.260413 9.271693 8.350388 2.435271 5.385877 26 C 11.256597 10.421929 9.415562 3.710934 4.830759 27 C 12.576435 11.642818 10.685793 4.853611 3.507127 28 C 12.981641 11.835386 11.001804 5.055632 2.592706 29 C 12.135749 10.842322 10.112115 4.216136 3.509690 30 C 10.765262 9.524663 8.763187 2.832178 4.831745 31 C 14.385705 13.184507 12.383713 6.453710 1.162825 32 H 2.151450 2.098783 3.121952 8.869624 16.338448 33 H 2.151405 3.232741 2.131656 6.593108 14.046875 34 H 3.903075 4.060535 3.539300 5.835384 13.214904 35 H 6.164310 5.277754 5.831277 7.910824 14.555510 36 H 6.192374 4.686572 4.159920 2.551867 9.717679 37 H 9.192445 8.851556 7.666658 3.343838 7.696290 38 H 11.100487 10.469095 9.370210 4.065485 5.632058 39 H 13.376591 12.540803 11.533304 5.817269 3.486699 40 H 12.636324 11.199540 10.579187 4.858855 3.490639 41 H 10.169036 8.792692 8.140599 2.473585 5.652416 42 H 4.211901 2.496427 2.050721 4.744160 11.939366 43 H 4.007359 3.240543 2.081277 4.599528 11.865935 11 12 13 14 15 11 C 0.000000 12 C 2.088039 0.000000 13 C 3.459075 2.513106 0.000000 14 C 4.243314 3.196367 1.548562 0.000000 15 C 3.950389 3.578199 2.536654 1.563826 0.000000 16 C 4.003988 3.659992 3.534456 2.558858 1.397225 17 C 4.376392 4.599226 4.666298 3.832832 2.400347 18 C 4.748500 5.377321 5.054404 4.363627 2.800798 19 C 4.659130 5.282830 4.391635 3.850781 2.412480 20 C 4.251531 4.454854 3.137301 2.584629 1.395377 21 C 5.591314 4.604771 2.502526 1.474793 2.443542 22 C 6.769841 5.499162 3.562194 2.562445 3.643635 23 C 8.793299 7.186911 5.611477 4.728456 5.882294 24 C 8.969042 7.601557 5.664256 4.784533 5.796246 25 C 10.325586 9.027374 6.983627 6.151690 7.070687 26 C 11.429887 9.987506 8.069570 7.280341 8.291080 27 C 12.693779 11.313850 9.312166 8.541638 9.486811 28 C 12.957163 11.760242 9.600050 8.828107 9.627290 29 C 12.001070 10.964450 8.713624 7.930459 8.605600 30 C 10.659996 9.592692 7.375155 6.557032 7.272255 31 C 14.328514 13.169346 10.973704 10.222777 10.981179 32 H 1.081383 3.131787 4.446358 5.195131 4.692428 33 H 3.148318 1.079619 2.841235 3.309255 3.991336 34 H 4.201892 3.431135 3.762040 2.779318 2.176818 35 H 5.499585 6.314388 6.125886 5.449759 3.886213 36 H 5.853219 5.210508 2.921851 2.195436 2.681753 37 H 9.637182 7.920098 6.525140 5.678228 6.847534 38 H 11.399159 9.811011 8.081351 7.319680 8.435006 39 H 13.561187 12.096001 10.176365 9.428276 10.426594 40 H 12.395312 11.513358 9.191414 8.430733 8.971241 41 H 9.957761 9.055520 6.772880 5.950126 6.521239 42 H 3.748337 3.337432 1.087742 2.181809 2.842837 43 H 4.128001 2.789148 1.092662 2.156582 3.473991 16 17 18 19 20 16 C 0.000000 17 C 1.388813 0.000000 18 C 2.434169 1.399195 0.000000 19 C 2.784949 2.386662 1.380353 0.000000 20 C 2.401636 2.739081 2.385494 1.367378 0.000000 21 C 3.576460 4.724771 5.027516 4.297606 3.009646 22 C 4.547338 5.743246 6.167121 5.539293 4.319326 23 C 6.513594 7.741248 8.342739 7.864727 6.700093 24 C 6.621348 7.746923 8.120927 7.475851 6.343628 25 C 7.930904 8.974958 9.232088 8.522539 7.459145 26 C 9.078413 10.168228 10.515390 9.859841 8.776971 27 C 10.304701 11.335784 11.594754 10.894312 9.863487 28 C 10.519434 11.444753 11.538232 10.756329 9.811946 29 C 9.554572 10.406320 10.388119 9.550407 8.658527 30 C 8.222119 9.126485 9.175299 8.359579 7.404994 31 C 11.880754 12.761137 12.794641 11.991605 11.096340 32 H 4.646338 4.722065 4.918567 4.917303 4.779488 33 H 4.003089 5.098448 6.034491 5.990440 5.069957 34 H 1.083524 2.132909 3.402021 3.866904 3.400282 35 H 3.401566 2.145434 1.089965 2.175975 3.389439 36 H 3.971855 4.902999 4.897488 3.935101 2.703519 37 H 7.375702 8.610410 9.290050 8.880425 7.730754 38 H 9.137625 10.298771 10.778654 10.201425 9.072364 39 H 11.202610 12.263304 12.580332 11.913184 10.865356 40 H 9.955389 10.704474 10.548803 9.657341 8.862173 41 H 7.526344 8.352754 8.290732 7.417634 6.513999 42 H 4.049277 5.000174 5.089894 4.176505 2.937329 43 H 4.386419 5.613665 6.100570 5.459297 4.172341 21 22 23 24 25 21 C 0.000000 22 C 1.383577 0.000000 23 C 3.797517 2.428811 0.000000 24 C 3.528173 2.223885 1.401504 0.000000 25 C 4.802907 3.603159 2.549880 1.469509 0.000000 26 C 6.015678 4.725733 3.020348 2.506248 1.401960 27 C 7.214935 5.984128 4.403855 3.775863 2.422065 28 C 7.410982 6.328464 5.211650 4.262464 2.793173 29 C 6.472187 5.548456 4.963239 3.755960 2.422371 30 C 5.106760 4.163970 3.787027 2.476926 1.402708 31 C 8.790650 7.742572 6.616037 5.692325 4.223054 32 H 6.503586 7.734514 9.818970 9.944022 11.277639 33 H 4.633079 5.281164 6.658512 7.250850 8.700632 34 H 3.894935 4.640562 6.313814 6.648886 8.022211 35 H 6.068346 7.173722 9.307153 9.054650 10.110407 36 H 1.084631 2.091359 4.463495 3.867716 4.921271 37 H 4.846421 3.493193 1.082148 2.235124 2.934106 38 H 6.192762 4.836949 2.719590 2.743530 2.166999 39 H 8.149606 6.874219 5.062909 4.654388 3.407366 40 H 6.958770 6.193966 5.908948 4.626244 3.408114 41 H 4.480796 3.775939 4.058114 2.666546 2.149932 42 H 2.689875 3.863292 6.051202 5.862721 7.055101 43 H 2.818436 3.514500 5.215081 5.410380 6.731224 26 27 28 29 30 26 C 0.000000 27 C 1.386709 0.000000 28 C 2.410576 1.401861 0.000000 29 C 2.794484 2.431849 1.402451 0.000000 30 C 2.420224 2.793869 2.410079 1.385875 0.000000 31 C 3.716733 2.450061 1.429882 2.451963 3.717116 32 H 12.417295 13.661940 13.870979 12.867227 11.542353 33 H 9.548133 10.904920 11.468373 10.781553 9.408512 34 H 9.058143 10.338955 10.691285 9.837766 8.485158 35 H 11.398937 12.436067 12.321810 11.146214 9.983723 36 H 6.239988 7.312839 7.306062 6.222800 4.925553 37 H 2.887758 4.217222 5.256397 5.291652 4.302396 38 H 1.085102 2.132335 3.387689 3.879433 3.410383 39 H 2.150508 1.084923 2.158544 3.413354 3.878757 40 H 3.879522 3.413264 2.158979 1.085066 2.150340 41 H 3.399028 3.878456 3.397840 2.148332 1.084670 42 H 8.216939 9.373813 9.519894 8.542442 7.259918 43 H 7.690116 8.953810 9.358331 8.594504 7.271550 31 32 33 34 35 31 C 0.000000 32 H 15.226499 0.000000 33 H 12.889644 4.164145 0.000000 34 H 12.079494 4.927853 3.520330 0.000000 35 H 13.537880 5.495165 6.994466 4.271380 0.000000 36 H 8.622942 6.664594 5.413305 4.527215 5.884860 37 H 6.587708 10.680224 7.286296 7.068620 10.241160 38 H 4.580317 12.421601 9.266589 8.992025 11.694506 39 H 2.670733 14.550839 11.621812 11.170983 13.428439 40 H 2.673285 13.206945 11.417348 10.337971 11.244320 41 H 4.597233 10.790750 8.981080 7.902271 9.077098 42 H 10.844125 4.591243 3.832710 4.506676 6.124205 43 H 10.736107 5.157249 2.779022 4.415628 7.178959 36 37 38 39 40 36 H 0.000000 37 H 5.543224 0.000000 38 H 6.587109 2.232618 0.000000 39 H 8.311340 4.667649 2.458064 0.000000 40 H 6.554618 6.315129 4.964428 4.306795 0.000000 41 H 4.126710 4.782510 4.303462 4.963362 2.484140 42 H 2.690884 7.026201 8.352946 10.285559 8.913490 43 H 3.392430 6.041202 7.600729 9.749852 9.161358 41 42 43 41 H 0.000000 42 H 6.565745 0.000000 43 H 6.804195 1.784569 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396091 0.0578701 0.0550206 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5946248018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5498082062 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000459 -0.000286 0.000109 Rot= 1.000000 0.000005 -0.000003 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1175. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2459 1716. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532463 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001321 0.000005683 0.000005863 2 9 0.000002293 0.000003500 0.000000776 3 9 -0.000003252 -0.000011991 -0.000009478 4 8 0.000023129 0.000013514 0.000010345 5 1 -0.000020606 -0.000002794 -0.000003736 6 7 0.000019212 -0.000002953 0.000005167 7 7 0.000017200 0.000016764 0.000007926 8 7 -0.000008674 0.000003382 -0.000007889 9 7 -0.000002918 -0.000002998 0.000003325 10 7 0.000037074 0.000001626 -0.000001307 11 6 -0.000033109 -0.000004499 0.000013907 12 6 -0.000005500 -0.000003531 -0.000006077 13 6 -0.000003896 0.000002917 -0.000004419 14 6 -0.000011093 -0.000014792 -0.000006768 15 6 -0.000002062 0.000003794 -0.000008462 16 6 0.000000038 -0.000007742 -0.000001419 17 6 -0.000003141 0.000014995 0.000008117 18 6 0.000001269 -0.000012075 0.000002304 19 6 -0.000011159 -0.000002559 -0.000017310 20 6 0.000014800 0.000003717 0.000021371 21 6 0.000006696 -0.000004298 0.000005727 22 6 -0.000000184 -0.000005712 0.000002843 23 6 0.000002262 -0.000000887 -0.000000488 24 6 0.000000697 0.000003410 -0.000005968 25 6 0.000006333 0.000000081 -0.000003923 26 6 -0.000006550 0.000003944 0.000002405 27 6 0.000006634 0.000002355 -0.000009852 28 6 0.000031470 0.000003691 0.000000628 29 6 0.000005469 -0.000006498 0.000001063 30 6 -0.000003054 0.000001658 0.000002302 31 6 -0.000069539 -0.000006413 0.000001339 32 1 0.000000711 0.000000798 -0.000000260 33 1 0.000000373 -0.000003944 -0.000002284 34 1 0.000001147 -0.000000311 -0.000008914 35 1 -0.000000623 0.000004350 -0.000001000 36 1 0.000000565 0.000001952 0.000000861 37 1 0.000002208 -0.000001534 0.000000743 38 1 0.000000036 -0.000005489 -0.000000487 39 1 0.000001714 -0.000002661 0.000002537 40 1 0.000000189 0.000002490 0.000001241 41 1 -0.000000124 0.000000512 -0.000000515 42 1 -0.000003554 0.000010359 0.000004933 43 1 0.000006200 -0.000001807 -0.000005170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069539 RMS 0.000010632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062310 RMS 0.000007688 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.43D-08 DEPred=-9.88D-08 R= 2.46D-01 Trust test= 2.46D-01 RLast= 3.16D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00505 0.00551 0.00949 0.01152 0.01207 Eigenvalues --- 0.01269 0.01483 0.01574 0.01672 0.01791 Eigenvalues --- 0.01816 0.01829 0.01975 0.02031 0.02062 Eigenvalues --- 0.02067 0.02094 0.02119 0.02123 0.02133 Eigenvalues --- 0.02166 0.02166 0.02167 0.02197 0.02198 Eigenvalues --- 0.02201 0.02234 0.02271 0.02298 0.02369 Eigenvalues --- 0.02452 0.02493 0.02515 0.02588 0.03335 Eigenvalues --- 0.04775 0.05442 0.05524 0.06513 0.07440 Eigenvalues --- 0.07949 0.08358 0.09206 0.12574 0.13073 Eigenvalues --- 0.15758 0.15764 0.15996 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16069 0.16113 Eigenvalues --- 0.16282 0.17262 0.21321 0.22047 0.22202 Eigenvalues --- 0.22836 0.23008 0.23299 0.23552 0.23681 Eigenvalues --- 0.23951 0.24001 0.24775 0.24889 0.24967 Eigenvalues --- 0.25068 0.25089 0.25499 0.25894 0.26331 Eigenvalues --- 0.26709 0.28157 0.29108 0.33110 0.34141 Eigenvalues --- 0.34397 0.34854 0.34894 0.35182 0.35267 Eigenvalues --- 0.35304 0.35327 0.35384 0.35520 0.35719 Eigenvalues --- 0.35736 0.35876 0.36109 0.36348 0.37566 Eigenvalues --- 0.40320 0.41032 0.41554 0.41772 0.42320 Eigenvalues --- 0.43381 0.44074 0.44319 0.45309 0.45458 Eigenvalues --- 0.46369 0.46507 0.46584 0.46864 0.48056 Eigenvalues --- 0.48705 0.49545 0.51468 0.52136 0.52331 Eigenvalues --- 0.53845 0.53906 0.54651 0.55637 0.56432 Eigenvalues --- 0.59843 0.65979 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.34557659D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76351 0.62542 -0.15196 -0.19082 -0.01893 RFO-DIIS coefs: -0.01605 -0.01523 0.00405 Iteration 1 RMS(Cart)= 0.00062415 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36099 -0.00000 0.00009 -0.00010 -0.00001 3.36098 R2 3.19276 -0.00000 0.00002 -0.00006 -0.00004 3.19273 R3 2.54692 -0.00000 -0.00004 0.00004 0.00000 2.54692 R4 2.58994 -0.00001 -0.00005 0.00004 -0.00001 2.58993 R5 1.82711 0.00002 -0.00006 0.00006 0.00000 1.82711 R6 2.66758 -0.00001 0.00020 -0.00019 0.00001 2.66760 R7 2.56907 0.00000 0.00002 -0.00001 0.00001 2.56908 R8 2.49407 -0.00001 -0.00003 0.00004 0.00001 2.49408 R9 2.55395 -0.00001 -0.00000 0.00001 0.00001 2.55396 R10 2.49472 -0.00000 -0.00001 0.00000 -0.00001 2.49471 R11 2.54514 0.00001 0.00002 -0.00003 -0.00001 2.54513 R12 2.71831 -0.00001 -0.00000 -0.00001 -0.00001 2.71830 R13 2.53410 -0.00001 -0.00001 0.00003 0.00001 2.53411 R14 2.53265 -0.00001 0.00003 -0.00004 -0.00001 2.53264 R15 2.19742 -0.00001 0.00001 -0.00001 -0.00000 2.19742 R16 2.04352 0.00000 -0.00002 0.00002 0.00000 2.04352 R17 2.04018 0.00000 -0.00002 0.00003 0.00001 2.04019 R18 2.92636 -0.00001 -0.00002 0.00003 0.00001 2.92637 R19 2.05553 0.00001 -0.00001 0.00002 0.00001 2.05554 R20 2.06483 0.00000 -0.00003 0.00003 0.00000 2.06484 R21 2.95520 0.00000 -0.00002 -0.00004 -0.00006 2.95514 R22 2.78695 0.00000 -0.00003 0.00003 -0.00000 2.78695 R23 2.64037 0.00001 -0.00001 0.00000 -0.00001 2.64037 R24 2.63688 -0.00001 0.00004 -0.00002 0.00002 2.63690 R25 2.62448 0.00000 0.00001 -0.00000 0.00001 2.62448 R26 2.04756 0.00000 -0.00001 0.00001 0.00001 2.04757 R27 2.64410 -0.00001 0.00009 -0.00011 -0.00002 2.64407 R28 2.60849 -0.00001 -0.00004 0.00004 0.00000 2.60849 R29 2.05974 0.00000 -0.00001 0.00002 0.00000 2.05974 R30 2.58397 0.00001 -0.00007 0.00008 0.00001 2.58398 R31 2.61458 -0.00000 -0.00001 -0.00000 -0.00001 2.61457 R32 2.04965 0.00000 0.00000 0.00000 0.00000 2.04966 R33 2.64846 0.00000 -0.00002 0.00004 0.00002 2.64848 R34 2.04496 0.00000 -0.00002 0.00002 0.00001 2.04497 R35 2.77697 -0.00001 0.00003 -0.00005 -0.00002 2.77695 R36 2.64932 -0.00000 0.00002 -0.00003 -0.00001 2.64932 R37 2.65073 0.00000 0.00003 -0.00003 -0.00001 2.65073 R38 2.62050 -0.00001 -0.00001 0.00002 0.00001 2.62051 R39 2.05055 0.00000 -0.00002 0.00003 0.00000 2.05055 R40 2.64913 -0.00000 0.00002 -0.00003 -0.00001 2.64913 R41 2.05021 0.00000 -0.00001 0.00001 0.00000 2.05021 R42 2.65025 -0.00000 0.00002 -0.00002 -0.00000 2.65024 R43 2.70209 0.00001 -0.00004 0.00005 0.00001 2.70209 R44 2.61892 -0.00000 -0.00003 0.00003 0.00001 2.61893 R45 2.05048 0.00000 -0.00001 0.00001 0.00000 2.05048 R46 2.04973 0.00000 -0.00001 0.00002 0.00000 2.04973 A1 1.55105 -0.00000 -0.00004 0.00005 0.00001 1.55105 A2 1.90001 -0.00000 0.00005 -0.00007 -0.00002 1.89999 A3 1.78699 -0.00000 -0.00005 0.00006 0.00000 1.78700 A4 1.78439 -0.00001 -0.00005 0.00004 -0.00001 1.78438 A5 1.91661 0.00001 0.00001 0.00001 0.00002 1.91663 A6 2.10852 -0.00002 -0.00005 0.00003 -0.00002 2.10850 A7 2.24952 0.00000 0.00003 -0.00005 -0.00001 2.24951 A8 1.95619 0.00000 -0.00002 0.00003 0.00000 1.95619 A9 2.01151 0.00001 0.00007 -0.00006 0.00000 2.01151 A10 2.15071 -0.00001 -0.00003 0.00002 -0.00001 2.15070 A11 2.12094 -0.00001 -0.00004 0.00004 0.00000 2.12094 A12 1.92516 -0.00001 0.00003 -0.00004 -0.00002 1.92514 A13 2.21923 -0.00000 0.00001 0.00001 0.00002 2.21924 A14 2.13880 0.00001 -0.00004 0.00003 -0.00000 2.13880 A15 1.93129 -0.00001 -0.00001 -0.00002 -0.00003 1.93126 A16 1.88027 0.00001 -0.00001 -0.00001 -0.00002 1.88026 A17 1.91765 0.00000 0.00008 -0.00007 0.00001 1.91766 A18 1.92835 -0.00001 0.00001 -0.00003 -0.00002 1.92834 A19 1.88904 0.00001 -0.00004 0.00010 0.00006 1.88910 A20 1.91744 -0.00000 -0.00003 0.00003 -0.00000 1.91744 A21 1.82859 0.00001 0.00000 -0.00000 -0.00000 1.82858 A22 1.95260 0.00000 0.00015 -0.00015 0.00000 1.95260 A23 1.96037 -0.00000 -0.00014 0.00012 -0.00002 1.96035 A24 1.90551 -0.00002 -0.00003 0.00000 -0.00003 1.90548 A25 1.94970 -0.00001 -0.00003 -0.00004 -0.00007 1.94963 A26 1.86789 0.00001 0.00005 0.00007 0.00012 1.86801 A27 2.08516 0.00003 0.00009 -0.00006 0.00003 2.08519 A28 2.12255 -0.00003 -0.00009 0.00008 -0.00001 2.12254 A29 2.07054 -0.00000 -0.00001 -0.00001 -0.00002 2.07051 A30 2.07668 -0.00001 0.00007 -0.00006 0.00001 2.07669 A31 2.13233 0.00001 -0.00001 0.00003 0.00002 2.13235 A32 2.07215 -0.00000 -0.00006 0.00002 -0.00003 2.07212 A33 2.06775 -0.00000 -0.00002 0.00001 -0.00001 2.06775 A34 2.09129 -0.00001 0.00006 -0.00005 0.00001 2.09130 A35 2.12298 0.00001 -0.00005 0.00006 0.00000 2.12299 A36 2.06524 -0.00000 -0.00008 0.00009 0.00000 2.06524 A37 2.06885 0.00000 0.00003 -0.00003 0.00000 2.06885 A38 2.14779 -0.00000 0.00006 -0.00006 -0.00000 2.14779 A39 2.10299 0.00000 0.00016 -0.00018 -0.00001 2.10297 A40 2.05797 -0.00001 0.00001 -0.00002 -0.00001 2.05796 A41 2.10043 0.00001 0.00007 -0.00008 -0.00001 2.10042 A42 2.12347 -0.00000 -0.00009 0.00011 0.00002 2.12348 A43 2.22297 0.00002 -0.00004 0.00010 0.00006 2.22304 A44 2.04769 -0.00001 0.00005 -0.00007 -0.00002 2.04767 A45 2.01252 -0.00001 -0.00001 -0.00003 -0.00004 2.01248 A46 1.96734 0.00000 0.00003 -0.00003 -0.00001 1.96733 A47 2.19504 0.00001 -0.00002 0.00007 0.00004 2.19509 A48 2.11941 -0.00002 -0.00001 -0.00003 -0.00004 2.11938 A49 1.94934 -0.00000 0.00004 -0.00003 0.00001 1.94935 A50 2.10257 0.00000 -0.00002 0.00001 -0.00001 2.10256 A51 2.23112 0.00000 -0.00001 0.00001 0.00000 2.23112 A52 2.00078 0.00000 0.00000 -0.00001 -0.00001 2.00077 A53 2.09599 -0.00001 0.00001 -0.00001 -0.00001 2.09599 A54 2.18630 0.00000 -0.00001 0.00003 0.00002 2.18632 A55 2.12155 -0.00000 -0.00001 0.00001 -0.00000 2.12155 A56 2.07956 0.00000 0.00001 -0.00001 -0.00000 2.07956 A57 2.08207 -0.00000 0.00000 0.00000 0.00000 2.08207 A58 2.10447 -0.00000 0.00000 -0.00001 -0.00000 2.10447 A59 2.10646 0.00000 0.00002 -0.00001 0.00001 2.10647 A60 2.07218 -0.00000 -0.00002 0.00001 -0.00001 2.07217 A61 2.08809 0.00000 -0.00002 0.00002 0.00000 2.08809 A62 2.10216 -0.00000 -0.00001 0.00000 -0.00001 2.10216 A63 2.09293 -0.00000 0.00003 -0.00002 0.00000 2.09293 A64 2.09903 -0.00000 0.00002 -0.00002 0.00000 2.09903 A65 2.09109 0.00000 -0.00002 0.00002 -0.00000 2.09109 A66 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A67 2.08768 0.00000 -0.00002 0.00001 -0.00000 2.08767 A68 2.09257 -0.00000 0.00003 -0.00002 0.00000 2.09258 A69 2.10293 0.00000 -0.00001 0.00001 0.00000 2.10293 A70 2.10502 -0.00000 0.00001 -0.00000 0.00000 2.10502 A71 2.07801 0.00000 0.00001 -0.00000 0.00000 2.07802 A72 2.10015 0.00000 -0.00001 0.00001 -0.00001 2.10014 A73 3.14117 -0.00000 0.00008 -0.00008 -0.00000 3.14116 A74 3.14035 0.00006 0.00058 0.00082 0.00140 3.14175 D1 -0.00707 0.00000 0.00021 -0.00028 -0.00006 -0.00713 D2 3.07817 -0.00000 0.00016 -0.00017 -0.00000 3.07817 D3 -0.00012 -0.00000 -0.00027 0.00034 0.00008 -0.00004 D4 3.12407 0.00000 -0.00011 0.00017 0.00006 3.12412 D5 -2.88004 0.00000 0.00045 -0.00001 0.00044 -2.87960 D6 -0.81775 -0.00001 0.00049 -0.00008 0.00041 -0.81735 D7 1.28342 0.00001 0.00057 -0.00002 0.00055 1.28396 D8 0.00363 0.00001 0.00020 -0.00006 0.00014 0.00377 D9 3.13667 -0.00000 0.00002 -0.00004 -0.00002 3.13665 D10 -0.01140 -0.00001 -0.00009 -0.00000 -0.00010 -0.01149 D11 3.12960 -0.00000 -0.00000 -0.00002 -0.00002 3.12958 D12 -0.01230 0.00001 0.00014 -0.00010 0.00005 -0.01225 D13 -3.02572 0.00001 0.00016 -0.00005 0.00011 -3.02561 D14 0.00536 -0.00001 -0.00022 0.00010 -0.00012 0.00524 D15 -3.12785 0.00000 -0.00004 0.00007 0.00004 -3.12781 D16 0.01572 0.00000 -0.00003 0.00007 0.00004 0.01575 D17 -3.12531 -0.00000 -0.00012 0.00008 -0.00003 -3.12534 D18 3.01580 -0.00000 -0.00006 0.00002 -0.00003 3.01577 D19 -0.12523 -0.00000 -0.00014 0.00004 -0.00010 -0.12533 D20 1.74836 -0.00001 0.00001 -0.00006 -0.00004 1.74832 D21 -0.36137 0.00000 0.00000 0.00000 0.00001 -0.36136 D22 -2.44984 0.00000 0.00000 0.00001 0.00002 -2.44982 D23 -1.23811 -0.00001 0.00003 -0.00001 0.00003 -1.23809 D24 2.93534 0.00000 0.00003 0.00005 0.00008 2.93542 D25 0.84687 -0.00000 0.00003 0.00006 0.00009 0.84696 D26 0.01254 -0.00000 -0.00009 0.00013 0.00003 0.01257 D27 -3.07547 0.00000 -0.00005 0.00002 -0.00003 -3.07550 D28 -0.01290 0.00000 -0.00011 0.00014 0.00003 -0.01287 D29 -3.13931 -0.00000 -0.00001 -0.00003 -0.00004 -3.13935 D30 1.20752 0.00001 0.00050 -0.00000 0.00050 1.20802 D31 -0.88649 0.00000 0.00033 0.00018 0.00051 -0.88598 D32 -2.94893 0.00001 0.00031 0.00011 0.00043 -2.94851 D33 -2.99472 0.00000 0.00049 -0.00005 0.00044 -2.99428 D34 1.19445 -0.00000 0.00033 0.00013 0.00046 1.19491 D35 -0.86800 0.00000 0.00031 0.00007 0.00037 -0.86762 D36 -0.89461 0.00000 0.00044 0.00003 0.00047 -0.89415 D37 -2.98862 0.00000 0.00027 0.00021 0.00048 -2.98814 D38 1.23212 0.00000 0.00025 0.00015 0.00040 1.23251 D39 -0.08425 -0.00000 -0.00007 -0.00008 -0.00015 -0.08441 D40 -3.11775 0.00000 0.00003 -0.00015 -0.00013 -3.11788 D41 1.93160 0.00001 0.00000 -0.00018 -0.00017 1.93143 D42 -1.10190 0.00001 0.00010 -0.00024 -0.00015 -1.10204 D43 -2.23854 -0.00001 -0.00002 -0.00018 -0.00021 -2.23875 D44 1.01114 -0.00001 0.00007 -0.00025 -0.00018 1.01096 D45 0.13197 0.00000 0.00002 -0.00000 0.00002 0.13199 D46 -3.00963 -0.00000 -0.00002 -0.00005 -0.00007 -3.00971 D47 -1.91693 -0.00001 0.00013 -0.00005 0.00009 -1.91685 D48 1.22465 -0.00001 0.00009 -0.00010 -0.00001 1.22465 D49 2.28145 0.00001 0.00016 -0.00007 0.00009 2.28154 D50 -0.86015 0.00001 0.00012 -0.00012 -0.00000 -0.86015 D51 -3.06325 0.00000 -0.00002 -0.00002 -0.00005 -3.06330 D52 0.00900 -0.00000 0.00003 -0.00004 -0.00001 0.00899 D53 -0.02652 -0.00000 -0.00012 0.00005 -0.00007 -0.02660 D54 3.04572 -0.00001 -0.00007 0.00003 -0.00003 3.04569 D55 0.02429 0.00000 0.00011 -0.00003 0.00009 0.02438 D56 3.11095 -0.00000 0.00004 -0.00001 0.00003 3.11098 D57 -3.01009 0.00001 0.00020 -0.00009 0.00011 -3.00998 D58 0.07657 0.00000 0.00013 -0.00007 0.00005 0.07662 D59 3.13781 -0.00000 0.00013 -0.00021 -0.00008 3.13773 D60 -0.05563 0.00000 -0.00000 0.00006 0.00006 -0.05557 D61 0.06315 0.00000 0.00007 -0.00020 -0.00012 0.06303 D62 -3.13029 0.00000 -0.00006 0.00007 0.00002 -3.13027 D63 -3.10541 0.00000 -0.00002 0.00014 0.00012 -3.10530 D64 0.08934 0.00000 -0.00008 0.00014 0.00007 0.08940 D65 0.08871 -0.00000 0.00012 -0.00013 -0.00002 0.08869 D66 -2.99973 -0.00000 0.00006 -0.00013 -0.00007 -2.99980 D67 -0.03866 -0.00000 -0.00011 0.00011 -0.00000 -0.03866 D68 3.04721 0.00000 -0.00005 0.00011 0.00005 3.04727 D69 3.04181 -0.00000 -0.00009 0.00001 -0.00007 3.04174 D70 -0.04353 0.00000 -0.00001 -0.00001 -0.00002 -0.04355 D71 0.07080 0.00000 -0.00013 -0.00007 -0.00020 0.07060 D72 -3.13171 -0.00000 -0.00019 0.00005 -0.00014 -3.13185 D73 -3.07078 0.00000 -0.00009 -0.00002 -0.00011 -3.07089 D74 0.00989 0.00000 -0.00015 0.00010 -0.00005 0.00985 D75 0.00740 0.00000 0.00028 -0.00036 -0.00008 0.00732 D76 3.13290 0.00000 0.00017 -0.00018 -0.00001 3.13290 D77 -3.11520 -0.00000 0.00011 -0.00017 -0.00006 -3.11525 D78 0.01030 -0.00000 0.00001 0.00001 0.00002 0.01032 D79 -2.97584 -0.00000 -0.00014 -0.00019 -0.00033 -2.97617 D80 0.16341 -0.00000 -0.00015 -0.00018 -0.00033 0.16308 D81 0.18266 -0.00000 -0.00003 -0.00038 -0.00041 0.18225 D82 -2.96128 -0.00000 -0.00004 -0.00037 -0.00041 -2.96169 D83 -3.13837 -0.00000 -0.00001 -0.00001 -0.00002 -3.13840 D84 0.01683 -0.00000 -0.00002 -0.00004 -0.00006 0.01677 D85 0.00557 -0.00000 -0.00001 -0.00002 -0.00003 0.00554 D86 -3.12241 -0.00000 -0.00001 -0.00005 -0.00006 -3.12247 D87 3.13862 0.00000 0.00001 0.00002 0.00003 3.13865 D88 -0.00079 -0.00000 0.00002 -0.00001 0.00002 -0.00078 D89 -0.00527 0.00000 0.00001 0.00002 0.00003 -0.00524 D90 3.13851 0.00000 0.00002 0.00000 0.00002 3.13852 D91 -0.00200 0.00000 0.00001 0.00000 0.00002 -0.00199 D92 -3.13894 -0.00000 -0.00001 -0.00001 -0.00001 -3.13895 D93 3.12624 0.00000 0.00002 0.00003 0.00005 3.12629 D94 -0.01069 -0.00000 -0.00000 0.00002 0.00002 -0.01068 D95 -0.00192 -0.00000 -0.00002 0.00001 -0.00001 -0.00193 D96 -3.14141 -0.00000 -0.00003 -0.00001 -0.00005 -3.14146 D97 3.13503 0.00000 0.00000 0.00002 0.00002 3.13505 D98 -0.00446 -0.00000 -0.00001 -0.00000 -0.00002 -0.00448 D99 0.00222 0.00000 0.00002 -0.00000 0.00002 0.00224 D100 -3.14114 0.00000 0.00000 -0.00001 -0.00000 -3.14115 D101 -3.14148 0.00000 0.00003 0.00002 0.00005 -3.14142 D102 -0.00166 0.00000 0.00002 0.00002 0.00004 -0.00162 D103 0.00141 -0.00000 -0.00001 -0.00001 -0.00003 0.00138 D104 3.14079 -0.00000 -0.00002 0.00001 -0.00001 3.14078 D105 -3.13840 0.00000 0.00000 -0.00001 -0.00001 -3.13841 D106 0.00098 0.00000 -0.00001 0.00001 0.00001 0.00099 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003165 0.000006 NO RMS Displacement 0.000624 0.000004 NO Predicted change in Energy=-6.672306D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180711 5.328544 7.762960 2 9 0 -0.089551 7.410636 1.280936 3 9 0 2.993402 10.136331 4.855756 4 8 0 2.688460 5.903774 5.076716 5 1 0 1.738065 5.734514 5.022578 6 7 0 4.831162 6.198001 1.546473 7 7 0 4.815841 8.208835 2.585008 8 7 0 4.679837 7.207413 3.482339 9 7 0 1.874047 7.710606 8.780595 10 7 0 -0.075933 9.163307 15.980528 11 6 0 4.906217 7.551532 1.443707 12 6 0 4.679568 6.020662 2.845498 13 6 0 4.404438 7.490035 4.865618 14 6 0 2.899219 7.296222 5.173527 15 6 0 2.053889 8.087918 4.122770 16 6 0 1.301287 7.386958 3.177005 17 6 0 0.629643 8.097441 2.190636 18 6 0 0.635308 9.496298 2.160974 19 6 0 1.416826 10.167802 3.079501 20 6 0 2.128660 9.477587 4.021113 21 6 0 2.541818 7.825706 6.502784 22 6 0 2.189166 7.101950 7.627987 23 6 0 1.758830 5.487930 9.391174 24 6 0 1.642159 6.833139 9.766726 25 6 0 1.278736 7.311163 11.107937 26 6 0 1.220802 6.441525 12.206053 27 6 0 0.871783 6.913826 13.462272 28 6 0 0.576914 8.273464 13.634443 29 6 0 0.636285 9.153236 12.543874 30 6 0 0.985869 8.670451 11.292728 31 6 0 0.216761 8.764453 14.928195 32 1 0 5.038776 8.067900 0.502864 33 1 0 4.567479 5.081864 3.366726 34 1 0 1.274328 6.304138 3.148598 35 1 0 -0.014542 10.004647 1.448721 36 1 0 2.551963 8.902949 6.628772 37 1 0 1.597005 4.611140 10.004446 38 1 0 1.460092 5.389249 12.092451 39 1 0 0.830000 6.239396 14.311071 40 1 0 0.407257 10.204556 12.684026 41 1 0 1.034648 9.340444 10.441117 42 1 0 4.703449 8.517718 5.059663 43 1 0 4.974325 6.810741 5.504134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176757 0.000000 3 F 5.676893 5.450996 0.000000 4 O 2.793672 4.939223 4.249277 0.000000 5 H 2.805431 4.488814 4.580359 0.966866 0.000000 6 N 6.813631 5.074881 5.462524 4.140092 4.676043 7 N 6.484688 5.138151 3.491823 4.005954 4.640767 8 N 5.300896 5.256857 3.648137 2.864803 3.632601 9 N 2.608418 7.758259 4.747784 4.200789 4.248073 10 N 9.344853 14.803718 11.581370 11.711513 11.624280 11 C 7.232083 5.000405 4.688511 4.564243 5.113420 12 C 5.559204 5.208107 4.880884 2.992742 3.670694 13 C 4.244008 5.749103 2.999001 2.346352 3.196253 14 C 3.330642 4.908981 2.859382 1.411631 1.951921 15 C 4.569597 3.623405 2.369799 2.466410 2.539274 16 C 5.103082 2.351610 3.638751 2.780825 2.515450 17 C 6.412753 1.347774 4.104546 4.168975 3.851223 18 C 7.151272 2.376946 3.637596 5.061938 4.853439 19 C 6.777664 3.620217 2.375219 4.877279 4.851060 20 C 5.587368 4.086724 1.370530 3.768263 3.894366 21 C 2.820331 5.862088 2.873258 2.397706 2.685165 22 C 1.778555 6.750770 4.188022 2.862499 2.976832 23 C 1.689517 8.537522 6.610735 4.433022 4.375599 24 C 2.562991 8.679917 6.070795 4.894349 4.870638 25 C 3.991642 9.922301 7.071875 6.351668 6.303047 26 C 4.679874 11.046012 8.415495 7.298674 7.236694 27 C 6.058760 12.229306 9.431751 8.639333 8.565609 28 C 6.761585 12.401523 9.293816 9.127362 9.053107 29 C 6.314322 11.420038 8.101212 8.398147 8.334955 30 C 5.005522 10.147888 6.900260 7.013709 6.964216 31 C 8.185546 13.717665 10.537827 10.551987 10.469773 32 H 8.269317 5.228493 5.235422 5.579207 6.063596 33 H 5.008432 5.609067 5.499324 2.670265 3.342661 34 H 4.802672 2.563721 4.533796 2.424397 2.012791 35 H 8.158106 2.600514 4.546752 6.106204 5.837647 36 H 3.768366 6.148491 2.204469 3.379728 3.644348 37 H 2.424797 9.315647 7.680278 5.210058 5.108902 38 H 4.389472 11.107486 8.789515 7.141019 7.083754 39 H 6.747727 13.114945 10.453199 9.425488 9.346421 40 H 7.151050 11.750884 8.244671 9.031709 8.969398 41 H 4.957956 9.428515 5.972135 6.581989 6.546609 42 H 4.882915 6.203004 2.363419 3.300481 4.067075 43 H 3.886320 6.621037 3.924793 2.496088 3.444349 6 7 8 9 10 6 N 0.000000 7 N 2.263237 0.000000 8 N 2.188467 1.351497 0.000000 9 N 7.960216 6.876604 6.016410 0.000000 10 N 15.531085 14.292671 13.514719 7.599461 0.000000 11 C 1.359501 1.320145 2.079828 7.940358 15.451175 12 C 1.319810 2.207832 1.346827 6.778808 14.318520 13 C 3.587223 2.426336 1.438465 4.666753 12.100198 14 C 4.253706 3.347646 2.457358 3.772749 11.363486 15 C 4.233479 3.163497 2.842718 4.676542 12.095414 16 C 4.065990 3.657600 3.397068 5.642077 12.999322 17 C 4.655704 4.206209 4.343353 6.717570 13.849008 18 C 5.372297 4.394796 4.831482 6.967249 13.841851 19 C 5.455932 3.954160 4.424187 6.224896 13.025891 20 C 4.917626 3.300466 3.457235 5.083278 12.164975 21 C 5.696976 4.546090 3.751866 2.376466 9.923177 22 C 6.691941 5.792776 4.837454 1.340995 8.896338 23 C 8.454748 7.941822 6.811993 2.307893 7.764943 24 C 8.840006 7.971315 6.990071 1.340214 6.855134 25 C 10.260627 9.271313 8.350330 2.435256 5.385881 26 C 11.257027 10.421717 9.415662 3.710937 4.830765 27 C 12.576779 11.642488 10.685811 4.853606 3.507128 28 C 12.981725 11.834808 11.001621 5.055611 2.592711 29 C 12.135619 10.841568 10.111774 4.216101 3.509693 30 C 10.765165 9.523978 8.762880 2.832132 4.831750 31 C 14.385752 13.183874 12.383499 6.453695 1.162824 32 H 2.151452 2.098782 3.121946 8.869273 16.337634 33 H 2.151421 3.232756 2.131654 6.593545 14.047329 34 H 3.902453 4.060519 3.539037 5.835855 13.215767 35 H 6.162870 5.277186 5.830722 7.911117 14.556272 36 H 6.192032 4.686039 4.159655 2.551783 9.717457 37 H 9.193216 8.851688 7.666966 3.343838 7.696395 38 H 11.101164 10.469125 9.370513 4.065519 5.632055 39 H 13.377069 12.540581 11.533418 5.817272 3.486698 40 H 12.636001 11.198602 10.578698 4.858809 3.490644 41 H 10.168734 8.791837 8.140136 2.473518 5.652420 42 H 4.211876 2.496389 2.050709 4.743657 11.938366 43 H 4.007372 3.240537 2.081281 4.599639 11.865686 11 12 13 14 15 11 C 0.000000 12 C 2.088050 0.000000 13 C 3.459052 2.513093 0.000000 14 C 4.243204 3.196312 1.548566 0.000000 15 C 3.949793 3.577591 2.536606 1.563795 0.000000 16 C 4.003365 3.659159 3.534344 2.558851 1.397221 17 C 4.375501 4.598233 4.666213 3.832827 2.400356 18 C 4.747342 5.376305 5.054358 4.363611 2.800812 19 C 4.657955 5.281952 4.391637 3.850766 2.412504 20 C 4.250592 4.454159 3.137310 2.584602 1.395386 21 C 5.591048 4.604769 2.502467 1.474793 2.443623 22 C 6.769772 5.499407 3.562123 2.562477 3.643759 23 C 8.793562 7.187516 5.611446 4.728526 5.882439 24 C 8.968991 7.601931 5.664147 4.784571 5.796398 25 C 10.325393 9.027677 6.983449 6.151700 7.070840 26 C 11.429895 9.988001 8.069504 7.280385 8.291207 27 C 12.693670 11.314277 9.312043 8.541664 9.486948 28 C 12.956778 11.760451 9.599791 8.828092 9.627451 29 C 12.000479 10.964472 8.713256 7.930409 8.605783 30 C 10.659471 9.592731 7.374805 6.556984 7.272435 31 C 14.328071 13.169533 10.973434 10.222761 10.981346 32 H 1.081385 3.131797 4.446340 5.195025 4.691873 33 H 3.148334 1.079622 2.841222 3.309230 3.990752 34 H 4.201579 3.430435 3.761927 2.779359 2.176832 35 H 5.498334 6.313303 6.125834 5.449747 3.886232 36 H 5.852670 5.210320 2.921764 2.195426 2.681865 37 H 9.637585 7.920826 6.525126 5.678311 6.847689 38 H 11.399429 9.811719 8.081435 7.319777 8.435118 39 H 13.561206 12.096544 10.176310 9.428322 10.426716 40 H 12.394513 11.513220 9.190951 8.430651 8.971436 41 H 9.957039 9.055374 6.772421 5.950039 6.521440 42 H 3.748302 3.337421 1.087746 2.181803 2.843002 43 H 4.128012 2.789167 1.092664 2.156632 3.473945 16 17 18 19 20 16 C 0.000000 17 C 1.388817 0.000000 18 C 2.434165 1.399183 0.000000 19 C 2.784950 2.386658 1.380355 0.000000 20 C 2.401623 2.739069 2.385491 1.367383 0.000000 21 C 3.576622 4.724920 5.027621 4.297660 3.009667 22 C 4.547615 5.743509 6.167302 5.539375 4.319357 23 C 6.513951 7.741599 8.342968 7.864819 6.700126 24 C 6.621732 7.747308 8.121184 7.475943 6.343647 25 C 7.931327 8.975400 9.232387 8.522631 7.459145 26 C 9.078768 10.168584 10.515610 9.859894 8.776965 27 C 10.305099 11.336197 11.595017 10.894373 9.863473 28 C 10.519915 11.445282 11.538597 10.756429 9.811928 29 C 9.555114 10.406935 10.388566 9.550547 8.658513 30 C 8.222640 9.127065 9.175720 8.359717 7.404986 31 C 11.881253 12.761692 12.795027 11.991709 11.096322 32 H 4.645809 4.721219 4.917335 4.916012 4.778501 33 H 4.002183 5.097396 6.033493 5.989648 5.069363 34 H 1.083528 2.132895 3.402004 3.866908 3.400285 35 H 3.401568 2.145425 1.089967 2.175978 3.389441 36 H 3.972042 4.903183 4.897637 3.935189 2.703568 37 H 7.376081 8.610790 9.290301 8.880530 7.730798 38 H 9.137901 10.299023 10.778792 10.201456 9.072374 39 H 11.202965 12.263662 12.580547 11.913223 10.865340 40 H 9.955983 10.705168 10.549325 9.657509 8.862154 41 H 7.526920 8.353413 8.291232 7.417814 6.513994 42 H 4.049411 5.000384 5.090166 4.176806 2.937596 43 H 4.386202 5.613478 6.100493 5.459350 4.172437 21 22 23 24 25 21 C 0.000000 22 C 1.383571 0.000000 23 C 3.797508 2.428802 0.000000 24 C 3.528157 2.223889 1.401513 0.000000 25 C 4.802871 3.603153 2.549890 1.469500 0.000000 26 C 6.015673 4.725736 3.020324 2.506236 1.401957 27 C 7.214917 5.984127 4.403847 3.775851 2.422061 28 C 7.410931 6.328453 5.211665 4.262454 2.793172 29 C 6.472107 5.548438 4.963274 3.755953 2.422373 30 C 5.106676 4.163946 3.787058 2.476916 1.402705 31 C 8.790603 7.742567 6.616055 5.692319 4.223058 32 H 6.503268 7.734385 9.819183 9.943882 11.277328 33 H 4.633231 5.281615 6.659383 7.251514 8.701262 34 H 3.895159 4.640944 6.314325 6.649418 8.022793 35 H 6.068469 7.173933 9.307425 9.054962 10.110781 36 H 1.084633 2.091327 4.463438 3.867636 4.921160 37 H 4.846416 3.493186 1.082151 2.235135 2.934128 38 H 6.192805 4.836975 2.719536 2.743531 2.167005 39 H 8.149604 6.874223 5.062885 4.654375 3.407361 40 H 6.958666 6.193940 5.908991 4.626237 3.408116 41 H 4.480676 3.775906 4.058162 2.666543 2.149932 42 H 2.689633 3.862940 6.050817 5.862230 7.054506 43 H 2.818607 3.514635 5.215201 5.410501 6.731301 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410579 1.401858 0.000000 29 C 2.794488 2.431845 1.402449 0.000000 30 C 2.420220 2.793863 2.410077 1.385878 0.000000 31 C 3.716740 2.450062 1.429887 2.451966 3.717121 32 H 12.417192 13.661698 13.870430 12.866461 11.541676 33 H 9.548959 10.905701 11.468955 10.781948 9.408900 34 H 9.058655 10.339519 10.691940 9.838479 8.485841 35 H 11.399215 12.436405 12.322282 11.146789 9.984257 36 H 6.239925 7.312752 7.305922 6.222612 4.925362 37 H 2.887717 4.217211 5.256431 5.291721 4.302460 38 H 1.085104 2.132335 3.387689 3.879438 3.410386 39 H 2.150508 1.084924 2.158543 3.413352 3.878752 40 H 3.879525 3.413261 2.158979 1.085066 2.150344 41 H 3.399027 3.878451 3.397837 2.148332 1.084671 42 H 8.216465 9.373259 9.519181 8.541612 7.259121 43 H 7.690316 8.953962 9.358349 8.594406 7.271459 31 32 33 34 35 31 C 0.000000 32 H 15.225873 0.000000 33 H 12.890220 4.164161 0.000000 34 H 12.080170 4.927660 3.519429 0.000000 35 H 13.538383 5.493784 6.993387 4.271362 0.000000 36 H 8.622806 6.663955 5.413311 4.527448 5.885033 37 H 6.587745 10.680592 7.287292 7.069160 10.241457 38 H 4.580319 12.421782 9.267611 8.992443 11.694675 39 H 2.670734 14.550732 11.622707 11.171500 13.428716 40 H 2.673290 13.205945 11.417596 10.338736 11.244997 41 H 4.597236 10.789869 8.981280 7.903001 9.077728 42 H 10.843394 4.591209 3.832703 4.506770 6.124484 43 H 10.736123 5.157258 2.779038 4.415334 7.178873 36 37 38 39 40 36 H 0.000000 37 H 5.543171 0.000000 38 H 6.587113 2.232478 0.000000 39 H 8.311281 4.667604 2.458057 0.000000 40 H 6.554391 6.315215 4.964434 4.306794 0.000000 41 H 4.126453 4.782597 4.303469 4.963358 2.484140 42 H 2.690613 7.025826 8.352652 10.285082 8.912553 43 H 3.392636 6.041303 7.601078 9.750077 9.161164 41 42 43 41 H 0.000000 42 H 6.564832 0.000000 43 H 6.803987 1.784572 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396623 0.0578673 0.0550208 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6169353408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5721155412 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000322 -0.000313 0.000244 Rot= 1.000000 0.000007 -0.000004 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1954. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3297 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1954. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3232 1779. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532467 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.000010333 0.000007635 -0.000008333 2 9 -0.000002017 0.000003632 0.000003528 3 9 -0.000002492 -0.000009765 -0.000005426 4 8 0.000017413 0.000010390 0.000006287 5 1 -0.000018481 -0.000004301 0.000003135 6 7 0.000001875 -0.000001181 0.000003524 7 7 0.000006222 0.000009072 0.000008384 8 7 -0.000001174 0.000005652 -0.000001526 9 7 -0.000003403 -0.000005387 0.000001969 10 7 -0.000012714 -0.000007307 -0.000010479 11 6 -0.000011597 -0.000012297 0.000010745 12 6 0.000004016 0.000001253 -0.000011088 13 6 0.000000686 0.000014348 -0.000009173 14 6 -0.000002174 -0.000029269 0.000003695 15 6 -0.000009416 0.000022937 -0.000007998 16 6 -0.000007638 -0.000012839 -0.000000603 17 6 0.000007878 0.000008116 0.000004084 18 6 -0.000000056 -0.000004845 0.000000603 19 6 -0.000011224 -0.000005509 -0.000012119 20 6 0.000012706 -0.000000912 0.000016092 21 6 0.000002454 0.000000808 0.000006080 22 6 -0.000005128 -0.000005135 0.000001633 23 6 -0.000006549 -0.000001303 0.000006711 24 6 0.000007065 0.000001335 -0.000011162 25 6 0.000004611 -0.000001810 -0.000002390 26 6 -0.000003412 0.000004723 0.000008849 27 6 0.000002878 -0.000003198 -0.000012526 28 6 -0.000013132 -0.000001531 -0.000004043 29 6 0.000001044 -0.000008832 -0.000003413 30 6 0.000000552 0.000008070 0.000006167 31 6 0.000028122 0.000010324 0.000017236 32 1 -0.000001032 0.000000358 0.000000503 33 1 -0.000000084 -0.000002897 -0.000003845 34 1 0.000002932 0.000001012 -0.000007760 35 1 -0.000000118 0.000003965 -0.000000227 36 1 0.000000580 0.000001258 0.000000012 37 1 0.000002040 0.000000390 -0.000000596 38 1 0.000000608 -0.000003497 0.000000118 39 1 0.000000309 -0.000002477 0.000002330 40 1 -0.000001114 0.000002014 0.000000814 41 1 0.000000694 -0.000000464 0.000000347 42 1 -0.000002115 0.000008542 0.000003058 43 1 0.000000051 -0.000001081 -0.000003197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029269 RMS 0.000007796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028783 RMS 0.000005244 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= -4.44D-08 DEPred=-6.67D-08 R= 6.66D-01 Trust test= 6.66D-01 RLast= 2.36D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00445 0.00545 0.00945 0.01155 0.01193 Eigenvalues --- 0.01303 0.01523 0.01574 0.01663 0.01792 Eigenvalues --- 0.01817 0.01828 0.02014 0.02052 0.02062 Eigenvalues --- 0.02086 0.02109 0.02123 0.02128 0.02157 Eigenvalues --- 0.02164 0.02166 0.02171 0.02197 0.02200 Eigenvalues --- 0.02230 0.02237 0.02292 0.02320 0.02420 Eigenvalues --- 0.02451 0.02503 0.02550 0.02938 0.03431 Eigenvalues --- 0.05434 0.05523 0.06450 0.06622 0.07401 Eigenvalues --- 0.07944 0.08358 0.09229 0.12570 0.13149 Eigenvalues --- 0.15700 0.15774 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16008 0.16091 0.16112 Eigenvalues --- 0.16334 0.17252 0.20672 0.22048 0.22211 Eigenvalues --- 0.22858 0.23028 0.23546 0.23663 0.23771 Eigenvalues --- 0.23973 0.24058 0.24798 0.24910 0.24979 Eigenvalues --- 0.25073 0.25088 0.25548 0.25893 0.26408 Eigenvalues --- 0.26824 0.28457 0.30551 0.33090 0.34357 Eigenvalues --- 0.34404 0.34872 0.34898 0.35173 0.35263 Eigenvalues --- 0.35305 0.35356 0.35381 0.35523 0.35729 Eigenvalues --- 0.35737 0.35891 0.36112 0.36415 0.37721 Eigenvalues --- 0.40375 0.41013 0.41581 0.41645 0.42322 Eigenvalues --- 0.43433 0.44112 0.44374 0.45374 0.45501 Eigenvalues --- 0.46344 0.46501 0.46725 0.47085 0.48204 Eigenvalues --- 0.48965 0.49527 0.51497 0.52162 0.52316 Eigenvalues --- 0.53810 0.54006 0.54952 0.55805 0.56449 Eigenvalues --- 0.60075 0.66877 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.83164754D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77185 0.23727 0.13756 -0.07914 -0.05576 RFO-DIIS coefs: -0.00469 -0.00330 -0.00458 0.00079 Iteration 1 RMS(Cart)= 0.00019715 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36098 -0.00001 0.00002 -0.00003 -0.00002 3.36097 R2 3.19273 0.00001 -0.00000 0.00001 0.00001 3.19273 R3 2.54692 -0.00000 -0.00001 0.00000 -0.00000 2.54692 R4 2.58993 -0.00001 -0.00000 -0.00001 -0.00002 2.58991 R5 1.82711 0.00002 -0.00002 0.00004 0.00002 1.82713 R6 2.66760 -0.00001 0.00005 -0.00006 -0.00001 2.66759 R7 2.56908 -0.00000 0.00000 -0.00001 -0.00000 2.56908 R8 2.49408 -0.00001 -0.00000 -0.00001 -0.00001 2.49407 R9 2.55396 -0.00001 0.00000 -0.00001 -0.00000 2.55396 R10 2.49471 0.00000 -0.00000 0.00000 -0.00000 2.49471 R11 2.54513 0.00001 0.00000 0.00001 0.00001 2.54514 R12 2.71830 -0.00001 0.00001 -0.00002 -0.00001 2.71829 R13 2.53411 -0.00001 0.00000 -0.00001 -0.00001 2.53411 R14 2.53264 -0.00001 0.00001 -0.00002 -0.00001 2.53263 R15 2.19742 -0.00001 0.00000 -0.00001 -0.00000 2.19741 R16 2.04352 -0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04019 0.00000 -0.00001 0.00001 0.00000 2.04019 R18 2.92637 0.00000 -0.00000 0.00001 0.00001 2.92637 R19 2.05554 0.00001 -0.00001 0.00002 0.00001 2.05556 R20 2.06484 -0.00000 -0.00001 0.00001 0.00000 2.06484 R21 2.95514 0.00001 -0.00002 0.00004 0.00002 2.95516 R22 2.78695 -0.00000 -0.00001 0.00001 -0.00000 2.78695 R23 2.64037 0.00001 -0.00001 0.00001 0.00001 2.64037 R24 2.63690 -0.00001 0.00000 -0.00001 -0.00001 2.63689 R25 2.62448 0.00000 0.00000 0.00000 0.00000 2.62449 R26 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64407 -0.00001 0.00002 -0.00003 -0.00001 2.64406 R28 2.60849 -0.00001 0.00000 -0.00002 -0.00001 2.60848 R29 2.05974 0.00000 -0.00000 0.00001 0.00000 2.05974 R30 2.58398 0.00001 -0.00002 0.00002 0.00001 2.58399 R31 2.61457 -0.00001 -0.00001 -0.00000 -0.00001 2.61456 R32 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R33 2.64848 -0.00000 -0.00000 0.00000 -0.00000 2.64847 R34 2.04497 -0.00000 -0.00000 0.00000 -0.00000 2.04497 R35 2.77695 0.00000 0.00001 -0.00001 -0.00000 2.77695 R36 2.64932 0.00000 0.00001 -0.00001 0.00000 2.64932 R37 2.65073 0.00001 0.00000 0.00000 0.00001 2.65073 R38 2.62051 -0.00001 0.00000 -0.00001 -0.00001 2.62050 R39 2.05055 0.00000 -0.00001 0.00001 0.00001 2.05055 R40 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R41 2.05021 0.00000 -0.00000 0.00001 0.00000 2.05021 R42 2.65024 -0.00000 0.00001 -0.00001 -0.00000 2.65024 R43 2.70209 0.00000 -0.00001 0.00002 0.00001 2.70210 R44 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R45 2.05048 0.00000 -0.00000 0.00001 0.00000 2.05048 R46 2.04973 -0.00000 -0.00000 0.00000 0.00000 2.04973 A1 1.55105 -0.00000 -0.00001 0.00001 -0.00000 1.55105 A2 1.89999 0.00000 0.00001 -0.00002 -0.00000 1.89999 A3 1.78700 -0.00001 -0.00001 0.00000 -0.00001 1.78699 A4 1.78438 -0.00001 0.00001 -0.00002 -0.00002 1.78436 A5 1.91663 0.00000 -0.00001 0.00002 0.00001 1.91664 A6 2.10850 -0.00001 0.00000 -0.00002 -0.00001 2.10849 A7 2.24951 0.00000 0.00001 -0.00001 -0.00000 2.24950 A8 1.95619 -0.00000 -0.00001 0.00000 -0.00000 1.95619 A9 2.01151 0.00001 0.00000 0.00001 0.00002 2.01153 A10 2.15070 -0.00001 0.00000 -0.00001 -0.00001 2.15069 A11 2.12094 -0.00001 -0.00000 -0.00001 -0.00001 2.12093 A12 1.92514 0.00000 0.00001 -0.00002 -0.00000 1.92514 A13 2.21924 -0.00001 0.00001 -0.00002 -0.00001 2.21923 A14 2.13880 0.00000 -0.00002 0.00003 0.00001 2.13881 A15 1.93126 -0.00000 0.00001 -0.00002 -0.00001 1.93125 A16 1.88026 0.00000 -0.00001 0.00003 0.00002 1.88028 A17 1.91766 -0.00000 0.00002 -0.00005 -0.00002 1.91763 A18 1.92834 -0.00000 0.00001 -0.00003 -0.00001 1.92832 A19 1.88910 0.00000 -0.00003 0.00004 0.00001 1.88911 A20 1.91744 0.00000 -0.00001 0.00002 0.00001 1.91745 A21 1.82858 0.00001 -0.00000 0.00004 0.00004 1.82862 A22 1.95260 0.00001 0.00004 0.00001 0.00004 1.95265 A23 1.96035 -0.00001 -0.00005 0.00004 -0.00001 1.96034 A24 1.90548 -0.00001 0.00001 -0.00006 -0.00005 1.90543 A25 1.94963 -0.00000 -0.00000 -0.00004 -0.00004 1.94959 A26 1.86801 0.00000 0.00001 0.00000 0.00001 1.86802 A27 2.08519 0.00002 0.00002 0.00002 0.00004 2.08523 A28 2.12254 -0.00002 -0.00001 -0.00004 -0.00005 2.12249 A29 2.07051 0.00000 -0.00000 0.00001 0.00001 2.07052 A30 2.07669 -0.00001 0.00002 -0.00004 -0.00002 2.07667 A31 2.13235 0.00001 -0.00001 0.00003 0.00002 2.13237 A32 2.07212 0.00000 -0.00001 -0.00000 -0.00001 2.07211 A33 2.06775 -0.00000 -0.00000 0.00000 -0.00000 2.06774 A34 2.09130 -0.00001 0.00002 -0.00003 -0.00001 2.09129 A35 2.12299 0.00001 -0.00002 0.00003 0.00002 2.12300 A36 2.06524 -0.00000 -0.00001 0.00000 -0.00001 2.06523 A37 2.06885 0.00000 -0.00000 0.00002 0.00002 2.06887 A38 2.14779 -0.00000 0.00001 -0.00002 -0.00001 2.14778 A39 2.10297 0.00000 0.00002 -0.00002 0.00001 2.10298 A40 2.05796 -0.00001 -0.00000 -0.00001 -0.00001 2.05795 A41 2.10042 0.00001 0.00002 -0.00000 0.00002 2.10044 A42 2.12348 -0.00000 -0.00001 0.00000 -0.00001 2.12347 A43 2.22304 -0.00001 -0.00003 0.00003 -0.00000 2.22303 A44 2.04767 0.00000 0.00002 -0.00002 0.00000 2.04768 A45 2.01248 0.00000 0.00001 -0.00001 -0.00000 2.01248 A46 1.96733 0.00001 0.00001 0.00000 0.00001 1.96734 A47 2.19509 -0.00000 -0.00002 0.00002 -0.00000 2.19509 A48 2.11938 -0.00000 0.00001 -0.00002 -0.00001 2.11937 A49 1.94935 -0.00000 0.00001 -0.00002 -0.00000 1.94934 A50 2.10256 0.00000 -0.00001 0.00001 0.00000 2.10257 A51 2.23112 0.00000 -0.00000 0.00001 0.00001 2.23113 A52 2.00077 0.00000 -0.00000 0.00001 0.00000 2.00078 A53 2.09599 -0.00000 0.00001 -0.00002 -0.00001 2.09597 A54 2.18632 0.00000 -0.00000 0.00001 0.00001 2.18633 A55 2.12155 0.00000 0.00000 -0.00000 -0.00000 2.12155 A56 2.07956 0.00000 -0.00000 0.00000 0.00000 2.07957 A57 2.08207 -0.00000 0.00000 -0.00000 -0.00000 2.08207 A58 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A59 2.10647 0.00000 0.00000 -0.00000 0.00000 2.10647 A60 2.07217 -0.00000 -0.00001 0.00000 -0.00000 2.07217 A61 2.08809 0.00000 -0.00001 0.00001 0.00000 2.08810 A62 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A63 2.09293 -0.00000 0.00001 -0.00001 -0.00000 2.09293 A64 2.09903 -0.00000 0.00001 -0.00001 -0.00000 2.09903 A65 2.09109 0.00000 -0.00001 0.00001 0.00000 2.09110 A66 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A67 2.08767 0.00000 -0.00001 0.00001 0.00000 2.08768 A68 2.09258 -0.00000 0.00001 -0.00001 -0.00000 2.09258 A69 2.10293 -0.00000 -0.00000 0.00000 -0.00000 2.10293 A70 2.10502 -0.00000 0.00000 -0.00000 -0.00000 2.10502 A71 2.07802 0.00000 0.00000 -0.00000 0.00000 2.07802 A72 2.10014 0.00000 -0.00000 0.00000 0.00000 2.10014 A73 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14116 A74 3.14175 -0.00003 -0.00022 -0.00021 -0.00043 3.14132 D1 -0.00713 0.00000 0.00009 0.00001 0.00010 -0.00704 D2 3.07817 0.00000 0.00008 -0.00001 0.00007 3.07824 D3 -0.00004 -0.00000 -0.00011 0.00001 -0.00010 -0.00014 D4 3.12412 -0.00000 -0.00004 0.00004 -0.00000 3.12412 D5 -2.87960 -0.00000 0.00010 -0.00012 -0.00002 -2.87962 D6 -0.81735 -0.00001 0.00013 -0.00016 -0.00004 -0.81738 D7 1.28396 -0.00000 0.00013 -0.00013 0.00000 1.28397 D8 0.00377 0.00000 0.00001 0.00008 0.00009 0.00386 D9 3.13665 -0.00000 0.00001 -0.00003 -0.00002 3.13663 D10 -0.01149 -0.00000 0.00001 -0.00003 -0.00003 -0.01152 D11 3.12958 -0.00000 0.00001 -0.00006 -0.00005 3.12953 D12 -0.01225 0.00000 0.00002 0.00007 0.00009 -0.01216 D13 -3.02561 0.00000 0.00002 0.00010 0.00011 -3.02550 D14 0.00524 -0.00000 -0.00002 -0.00009 -0.00011 0.00513 D15 -3.12781 -0.00000 -0.00002 0.00002 -0.00000 -3.12781 D16 0.01575 -0.00000 -0.00002 -0.00002 -0.00004 0.01572 D17 -3.12534 -0.00000 -0.00002 0.00000 -0.00002 -3.12536 D18 3.01577 -0.00000 -0.00001 -0.00006 -0.00007 3.01570 D19 -0.12533 -0.00000 -0.00002 -0.00003 -0.00005 -0.12538 D20 1.74832 -0.00000 0.00004 -0.00006 -0.00003 1.74829 D21 -0.36136 0.00000 0.00002 -0.00004 -0.00002 -0.36139 D22 -2.44982 -0.00000 0.00002 -0.00006 -0.00004 -2.44985 D23 -1.23809 -0.00000 0.00003 -0.00003 0.00000 -1.23809 D24 2.93542 0.00000 0.00001 -0.00001 0.00001 2.93542 D25 0.84696 -0.00000 0.00002 -0.00003 -0.00001 0.84696 D26 0.01257 -0.00000 -0.00005 -0.00002 -0.00007 0.01251 D27 -3.07550 -0.00000 -0.00004 0.00000 -0.00004 -3.07553 D28 -0.01287 -0.00000 -0.00003 0.00002 -0.00001 -0.01288 D29 -3.13935 -0.00000 0.00001 -0.00001 -0.00000 -3.13935 D30 1.20802 0.00000 -0.00007 -0.00004 -0.00011 1.20791 D31 -0.88598 -0.00001 -0.00011 -0.00004 -0.00016 -0.88613 D32 -2.94851 -0.00000 -0.00013 0.00001 -0.00011 -2.94862 D33 -2.99428 0.00000 -0.00006 -0.00003 -0.00009 -2.99437 D34 1.19491 -0.00000 -0.00011 -0.00003 -0.00014 1.19477 D35 -0.86762 0.00000 -0.00012 0.00002 -0.00010 -0.86772 D36 -0.89415 0.00000 -0.00009 0.00000 -0.00008 -0.89423 D37 -2.98814 -0.00000 -0.00013 0.00000 -0.00013 -2.98827 D38 1.23251 0.00000 -0.00014 0.00006 -0.00009 1.23243 D39 -0.08441 -0.00000 0.00003 -0.00010 -0.00007 -0.08447 D40 -3.11788 -0.00000 0.00002 0.00002 0.00004 -3.11784 D41 1.93143 0.00000 0.00006 -0.00008 -0.00002 1.93140 D42 -1.10204 0.00001 0.00004 0.00004 0.00008 -1.10196 D43 -2.23875 -0.00000 0.00006 -0.00016 -0.00009 -2.23884 D44 1.01096 -0.00000 0.00005 -0.00004 0.00001 1.01098 D45 0.13199 -0.00000 -0.00002 0.00001 -0.00001 0.13198 D46 -3.00971 -0.00000 -0.00001 -0.00001 -0.00002 -3.00973 D47 -1.91685 -0.00001 0.00002 -0.00004 -0.00003 -1.91687 D48 1.22465 -0.00001 0.00002 -0.00006 -0.00004 1.22461 D49 2.28154 0.00001 0.00000 0.00005 0.00005 2.28159 D50 -0.86015 0.00001 0.00001 0.00003 0.00004 -0.86011 D51 -3.06330 0.00000 -0.00003 0.00008 0.00005 -3.06324 D52 0.00899 -0.00000 0.00002 -0.00002 -0.00001 0.00898 D53 -0.02660 -0.00000 -0.00001 -0.00004 -0.00005 -0.02665 D54 3.04569 -0.00000 0.00003 -0.00014 -0.00012 3.04557 D55 0.02438 0.00000 0.00001 -0.00000 0.00001 0.02439 D56 3.11098 -0.00000 0.00005 -0.00011 -0.00006 3.11091 D57 -3.00998 0.00000 0.00000 0.00012 0.00012 -3.00986 D58 0.07662 0.00000 0.00004 0.00001 0.00004 0.07666 D59 3.13773 0.00000 0.00004 -0.00004 0.00001 3.13774 D60 -0.05557 0.00000 -0.00002 0.00005 0.00003 -0.05554 D61 0.06303 0.00000 0.00000 0.00006 0.00007 0.06309 D62 -3.13027 0.00000 -0.00006 0.00015 0.00009 -3.13018 D63 -3.10530 -0.00000 -0.00003 0.00006 0.00003 -3.10526 D64 0.08940 -0.00000 -0.00003 0.00003 -0.00000 0.08940 D65 0.08869 0.00000 0.00003 -0.00002 0.00001 0.08870 D66 -2.99980 -0.00000 0.00003 -0.00006 -0.00003 -2.99982 D67 -0.03866 -0.00000 -0.00001 -0.00001 -0.00002 -0.03868 D68 3.04727 0.00000 -0.00001 0.00003 0.00002 3.04728 D69 3.04174 -0.00000 0.00001 -0.00009 -0.00008 3.04165 D70 -0.04355 0.00000 -0.00002 0.00002 -0.00000 -0.04355 D71 0.07060 0.00000 -0.00005 0.00006 0.00001 0.07061 D72 -3.13185 0.00000 -0.00005 0.00003 -0.00002 -3.13186 D73 -3.07089 0.00000 -0.00005 0.00007 0.00002 -3.07087 D74 0.00985 -0.00000 -0.00006 0.00005 -0.00001 0.00984 D75 0.00732 0.00000 0.00011 -0.00002 0.00009 0.00741 D76 3.13290 0.00000 0.00006 0.00002 0.00008 3.13297 D77 -3.11525 -0.00000 0.00004 -0.00005 -0.00002 -3.11527 D78 0.01032 -0.00000 -0.00001 -0.00002 -0.00003 0.01029 D79 -2.97617 -0.00000 -0.00000 -0.00025 -0.00025 -2.97642 D80 0.16308 -0.00000 -0.00001 -0.00023 -0.00024 0.16284 D81 0.18225 -0.00000 0.00005 -0.00028 -0.00024 0.18201 D82 -2.96169 -0.00000 0.00004 -0.00026 -0.00022 -2.96191 D83 -3.13840 0.00000 -0.00000 0.00001 0.00000 -3.13840 D84 0.01677 -0.00000 -0.00000 -0.00001 -0.00001 0.01676 D85 0.00554 -0.00000 0.00000 -0.00002 -0.00001 0.00553 D86 -3.12247 -0.00000 0.00000 -0.00003 -0.00003 -3.12250 D87 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 -0.00078 -0.00000 0.00001 -0.00002 -0.00001 -0.00079 D89 -0.00524 0.00000 -0.00000 0.00002 0.00001 -0.00522 D90 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13853 D91 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D92 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D93 3.12629 0.00000 -0.00000 0.00002 0.00001 3.12630 D94 -0.01068 0.00000 -0.00000 0.00001 0.00001 -0.01066 D95 -0.00193 0.00000 0.00000 0.00001 0.00002 -0.00192 D96 -3.14146 0.00000 0.00001 0.00001 0.00002 -3.14144 D97 3.13505 0.00000 -0.00000 0.00002 0.00002 3.13507 D98 -0.00448 0.00000 0.00001 0.00002 0.00002 -0.00445 D99 0.00224 -0.00000 -0.00000 -0.00001 -0.00001 0.00222 D100 -3.14115 -0.00000 0.00000 -0.00001 -0.00001 -3.14115 D101 -3.14142 -0.00000 -0.00001 -0.00001 -0.00002 -3.14144 D102 -0.00162 -0.00000 -0.00001 -0.00001 -0.00001 -0.00163 D103 0.00138 0.00000 0.00000 -0.00001 -0.00000 0.00138 D104 3.14078 0.00000 -0.00000 0.00001 0.00001 3.14079 D105 -3.13841 -0.00000 0.00000 -0.00001 -0.00001 -3.13842 D106 0.00099 0.00000 -0.00001 0.00001 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000931 0.000006 NO RMS Displacement 0.000197 0.000004 NO Predicted change in Energy=-1.868494D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180884 5.328541 7.762991 2 9 0 -0.089403 7.410679 1.280729 3 9 0 2.993320 10.136267 4.855785 4 8 0 2.688515 5.903776 5.076753 5 1 0 1.738124 5.734431 5.022638 6 7 0 4.831207 6.197865 1.546639 7 7 0 4.815632 8.208828 2.584940 8 7 0 4.679803 7.207488 3.482385 9 7 0 1.874047 7.710588 8.780606 10 7 0 -0.076186 9.163232 15.980478 11 6 0 4.905980 7.551398 1.443711 12 6 0 4.679711 6.020656 2.845690 13 6 0 4.404351 7.490238 4.865622 14 6 0 2.899152 7.296240 5.173529 15 6 0 2.053790 8.087899 4.122757 16 6 0 1.301290 7.386944 3.176901 17 6 0 0.629700 8.097459 2.190517 18 6 0 0.635334 9.496312 2.160896 19 6 0 1.416786 10.167793 3.079485 20 6 0 2.128565 9.477566 4.021134 21 6 0 2.541736 7.825711 6.502785 22 6 0 2.189171 7.101938 7.627999 23 6 0 1.758899 5.487910 9.391184 24 6 0 1.642205 6.833116 9.766736 25 6 0 1.278787 7.311145 11.107946 26 6 0 1.220607 6.441463 12.206014 27 6 0 0.871596 6.913767 13.462229 28 6 0 0.576984 8.273454 13.634456 29 6 0 0.636586 9.153266 12.543934 30 6 0 0.986158 8.670480 11.292787 31 6 0 0.216866 8.764453 14.928218 32 1 0 5.038409 8.067672 0.502798 33 1 0 4.567798 5.081894 3.367025 34 1 0 1.274411 6.304124 3.148391 35 1 0 -0.014457 10.004685 1.448603 36 1 0 2.551803 8.902956 6.628767 37 1 0 1.597126 4.611114 10.004460 38 1 0 1.459682 5.389139 12.092374 39 1 0 0.829621 6.239299 14.310991 40 1 0 0.407750 10.204624 12.684126 41 1 0 1.035123 9.340509 10.441214 42 1 0 4.703200 8.517994 5.059569 43 1 0 4.974337 6.811089 5.504206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176992 0.000000 3 F 5.676806 5.450966 0.000000 4 O 2.793647 4.939371 4.249201 0.000000 5 H 2.805409 4.489047 4.580340 0.966877 0.000000 6 N 6.813441 5.074843 5.462535 4.139966 4.675950 7 N 6.484610 5.137838 3.491787 4.005874 4.640697 8 N 5.300814 5.256795 3.648040 2.864769 3.632596 9 N 2.608416 7.758429 4.747726 4.200768 4.248057 10 N 9.344855 14.803859 11.581341 11.711484 11.624227 11 C 7.231912 5.000022 4.688504 4.564078 5.113258 12 C 5.559048 5.208235 4.880845 2.992685 3.670689 13 C 4.243995 5.749053 2.998762 2.346387 3.196292 14 C 3.330626 4.909017 2.859297 1.411627 1.951923 15 C 4.569630 3.623400 2.369779 2.466451 2.539339 16 C 5.103227 2.351608 3.638735 2.780938 2.515625 17 C 6.412920 1.347772 4.104520 4.169091 3.851417 18 C 7.151400 2.376931 3.637591 5.062025 4.853603 19 C 6.777716 3.620194 2.375225 4.877317 4.851165 20 C 5.587365 4.086713 1.370521 3.768269 3.894421 21 C 2.820318 5.862168 2.873187 2.397696 2.685159 22 C 1.778547 6.750930 4.187956 2.862480 2.976815 23 C 1.689521 8.537724 6.610662 4.432995 4.375545 24 C 2.562989 8.680112 6.070729 4.894321 4.870603 25 C 3.991643 9.922501 7.071806 6.351638 6.303014 26 C 4.679869 11.046146 8.415458 7.298645 7.236615 27 C 6.058753 12.229447 9.431707 8.639299 8.565536 28 C 6.761590 12.401734 9.293751 9.127333 9.053081 29 C 6.314332 11.420309 8.101118 8.398119 8.334969 30 C 5.005535 10.148163 6.900161 7.013683 6.964237 31 C 8.185557 13.717888 10.537764 10.551962 10.469755 32 H 8.269141 5.227932 5.235453 5.579024 6.063402 33 H 5.008265 5.609401 5.499279 2.670274 3.342741 34 H 4.802915 2.563710 4.533780 2.424573 2.013053 35 H 8.158269 2.600513 4.546749 6.106307 5.837837 36 H 3.768354 6.148526 2.204418 3.379722 3.644349 37 H 2.424801 9.315870 7.680204 5.210029 5.108843 38 H 4.389460 11.107563 8.789510 7.140996 7.083638 39 H 6.747717 13.115047 10.453175 9.425455 9.346324 40 H 7.151067 11.751202 8.244560 9.031684 8.969444 41 H 4.957977 9.428853 5.971999 6.581966 6.546676 42 H 4.882948 6.202807 2.363055 3.300513 4.067095 43 H 3.886315 6.621082 3.924498 2.496180 3.444442 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 2.188464 1.351495 0.000000 9 N 7.960113 6.876586 6.016354 0.000000 10 N 15.530989 14.292697 13.514684 7.599457 0.000000 11 C 1.359499 1.320145 2.079813 7.940276 15.451135 12 C 1.319806 2.207841 1.346830 6.778705 14.318414 13 C 3.587211 2.426321 1.438459 4.666700 12.100171 14 C 4.253657 3.347612 2.457348 3.772734 11.363470 15 C 4.233517 3.163428 2.842735 4.676561 12.095399 16 C 4.065954 3.657392 3.397039 5.642189 12.999393 17 C 4.655717 4.205949 4.343306 6.717688 13.849085 18 C 5.372376 4.394579 4.831437 6.967337 13.841895 19 C 5.456025 3.954019 4.424139 6.224928 13.025887 20 C 4.917707 3.300406 3.457212 5.083263 12.164935 21 C 5.696924 4.546085 3.751846 2.376453 9.923162 22 C 6.691834 5.792749 4.837406 1.340992 8.896330 23 C 8.454584 7.941786 6.811940 2.307891 7.764942 24 C 8.839868 7.971287 6.990008 1.340209 6.855137 25 C 10.260490 9.271285 8.350259 2.435241 5.385884 26 C 11.256910 10.421748 9.415653 3.710941 4.830764 27 C 12.576658 11.642509 10.685785 4.853600 3.507130 28 C 12.981594 11.834784 11.001542 5.055596 2.592712 29 C 12.135474 10.841492 10.111643 4.216073 3.509698 30 C 10.765018 9.523895 8.762746 2.832101 4.831752 31 C 14.385624 13.183849 12.383418 6.453683 1.162822 32 H 2.151445 2.098778 3.121931 8.869205 16.337622 33 H 2.151413 3.232769 2.131667 6.593419 14.047174 34 H 3.902269 4.060249 3.538971 5.836056 13.215940 35 H 6.162950 5.276943 5.830665 7.911232 14.556347 36 H 6.192029 4.686072 4.159653 2.551765 9.717436 37 H 9.193030 8.851644 7.666911 3.343837 7.696398 38 H 11.101069 10.469209 9.370564 4.065542 5.632053 39 H 13.376961 12.540637 11.533429 5.817274 3.486697 40 H 12.635850 11.198490 10.578530 4.858777 3.490649 41 H 10.168575 8.791700 8.139948 2.473471 5.652423 42 H 4.211895 2.496399 2.050726 4.743641 11.938389 43 H 4.007351 3.240520 2.081259 4.599531 11.865607 11 12 13 14 15 11 C 0.000000 12 C 2.088040 0.000000 13 C 3.459024 2.513090 0.000000 14 C 4.243113 3.196301 1.548569 0.000000 15 C 3.949698 3.577689 2.536570 1.563804 0.000000 16 C 4.003097 3.659258 3.534323 2.558889 1.397225 17 C 4.375212 4.598364 4.666144 3.832848 2.400349 18 C 4.747154 5.376440 5.054243 4.363617 2.800811 19 C 4.657870 5.282052 4.391484 3.850746 2.412498 20 C 4.250561 4.454238 3.137170 2.584570 1.395382 21 C 5.590987 4.604726 2.502435 1.474791 2.443638 22 C 6.769674 5.499313 3.562096 2.562469 3.643785 23 C 8.793431 7.187381 5.611457 4.728514 5.882450 24 C 8.968885 7.601803 5.664113 4.784553 5.796411 25 C 10.325293 9.027542 6.983397 6.151675 7.070844 26 C 11.429833 9.987899 8.069542 7.280384 8.291199 27 C 12.693605 11.314163 9.312053 8.541652 9.486933 28 C 12.956690 11.760311 9.599719 8.828062 9.627450 29 C 12.000361 10.964308 8.713105 7.930361 8.605794 30 C 10.659345 9.592567 7.374650 6.556935 7.272452 31 C 14.327988 13.169392 10.973354 10.222733 10.981348 32 H 1.081385 3.131785 4.446312 5.194926 4.691744 33 H 3.148325 1.079624 2.841237 3.309254 3.990919 34 H 4.201181 3.430459 3.761952 2.779436 2.176850 35 H 5.498122 6.313442 6.125711 5.449758 3.886234 36 H 5.852663 5.210308 2.921710 2.195428 2.681869 37 H 9.637438 7.920677 6.525146 5.678299 6.847701 38 H 11.399401 9.811654 8.081561 7.319803 8.435109 39 H 13.561165 12.096451 10.176371 9.428324 10.426697 40 H 12.394378 11.513039 9.190741 8.430590 8.971455 41 H 9.956883 9.055188 6.772180 5.949970 6.521472 42 H 3.748313 3.337440 1.087753 2.181801 2.842881 43 H 4.127996 2.789139 1.092664 2.156643 3.473937 16 17 18 19 20 16 C 0.000000 17 C 1.388819 0.000000 18 C 2.434173 1.399178 0.000000 19 C 2.784951 2.386640 1.380348 0.000000 20 C 2.401628 2.739061 2.385494 1.367387 0.000000 21 C 3.576692 4.724974 5.027652 4.297656 3.009639 22 C 4.547728 5.743624 6.167386 5.539407 4.319346 23 C 6.514065 7.741733 8.343066 7.864852 6.700108 24 C 6.621848 7.747439 8.121281 7.475976 6.343627 25 C 7.931438 8.975529 9.232480 8.522656 7.459115 26 C 9.078839 10.168660 10.515657 9.859896 8.776933 27 C 10.305169 11.336275 11.595064 10.894370 9.863433 28 C 10.520027 11.445413 11.538690 10.756449 9.811893 29 C 9.555262 10.407114 10.388704 9.550591 8.658481 30 C 8.222796 9.127251 9.175865 8.359768 7.404958 31 C 11.881370 12.761831 12.795126 11.991733 11.096288 32 H 4.645458 4.720805 4.917049 4.915889 4.778460 33 H 4.002433 5.097687 6.033747 5.989818 5.069482 34 H 1.083528 2.132890 3.402004 3.866905 3.400293 35 H 3.401584 2.145434 1.089969 2.175968 3.389442 36 H 3.972084 4.903200 4.897632 3.935160 2.703526 37 H 7.376199 8.610936 9.290410 8.880568 7.730781 38 H 9.137941 10.299060 10.778807 10.201448 9.072351 39 H 11.203013 12.263711 12.580568 11.913209 10.865301 40 H 9.956157 10.705383 10.549496 9.657569 8.862124 41 H 7.527117 8.353654 8.291428 7.417892 6.513971 42 H 4.049284 5.000171 5.089887 4.176492 2.937324 43 H 4.386255 5.613479 6.100417 5.459203 4.172291 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 3.797498 2.428794 0.000000 24 C 3.528140 2.223878 1.401513 0.000000 25 C 4.802845 3.603137 2.549895 1.469499 0.000000 26 C 6.015674 4.725734 3.020313 2.506235 1.401957 27 C 7.214906 5.984117 4.403838 3.775846 2.422058 28 C 7.410900 6.328437 5.211673 4.262455 2.793174 29 C 6.472054 5.548413 4.963291 3.755955 2.422374 30 C 5.106620 4.163920 3.787080 2.476920 1.402708 31 C 8.790573 7.742554 6.616068 5.692324 4.223063 32 H 6.503212 7.734293 9.819051 9.943785 11.277244 33 H 4.633190 5.281510 6.659223 7.251357 8.701092 34 H 3.895292 4.641140 6.314539 6.649632 8.023006 35 H 6.068510 7.174040 9.307558 9.055093 10.110912 36 H 1.084634 2.091323 4.463427 3.867616 4.921125 37 H 4.846406 3.493178 1.082151 2.235138 2.934142 38 H 6.192836 4.836990 2.719506 2.743534 2.167009 39 H 8.149608 6.874220 5.062869 4.654370 3.407360 40 H 6.958599 6.193912 5.909016 4.626242 3.408119 41 H 4.480593 3.775871 4.058194 2.666550 2.149936 42 H 2.689621 3.862951 6.050885 5.862246 7.054499 43 H 2.818539 3.514575 5.215212 5.410430 6.731199 26 27 28 29 30 26 C 0.000000 27 C 1.386708 0.000000 28 C 2.410578 1.401858 0.000000 29 C 2.794485 2.431841 1.402447 0.000000 30 C 2.420221 2.793859 2.410076 1.385876 0.000000 31 C 3.716743 2.450068 1.429891 2.451969 3.717123 32 H 12.417142 13.661650 13.870367 12.866371 11.541576 33 H 9.548813 10.905541 11.468774 10.781751 9.408708 34 H 9.058824 10.339690 10.692157 9.838733 8.486101 35 H 11.399290 12.436482 12.322417 11.146979 9.984452 36 H 6.239929 7.312741 7.305878 6.222533 4.925279 37 H 2.887695 4.217200 5.256452 5.291759 4.302502 38 H 1.085107 2.132332 3.387690 3.879439 3.410391 39 H 2.150504 1.084926 2.158544 3.413350 3.878750 40 H 3.879525 3.413260 2.158978 1.085069 2.150344 41 H 3.399028 3.878447 3.397836 2.148331 1.084672 42 H 8.216575 9.373337 9.519146 8.541466 7.258971 43 H 7.690340 8.953947 9.358214 8.594163 7.271215 31 32 33 34 35 31 C 0.000000 32 H 15.225818 0.000000 33 H 12.890037 4.164149 0.000000 34 H 12.080396 4.927164 3.519666 0.000000 35 H 13.538527 5.493452 6.993659 4.271371 0.000000 36 H 8.622761 6.663963 5.413290 4.527547 5.885032 37 H 6.587772 10.680440 7.287117 7.069379 10.241606 38 H 4.580322 12.421759 9.267497 8.992573 11.694709 39 H 2.670738 14.550705 11.622562 11.171646 13.428761 40 H 2.673290 13.205844 11.417387 10.339016 11.245230 41 H 4.597238 10.789741 8.981077 7.903301 9.077984 42 H 10.843347 4.591221 3.832730 4.506708 6.124183 43 H 10.735975 5.157246 2.779017 4.415465 7.178790 36 37 38 39 40 36 H 0.000000 37 H 5.543160 0.000000 38 H 6.587157 2.232397 0.000000 39 H 8.311290 4.667575 2.458050 0.000000 40 H 6.554287 6.315266 4.964436 4.306794 0.000000 41 H 4.126321 4.782654 4.303476 4.963357 2.484139 42 H 2.690556 7.025907 8.352873 10.285226 8.912322 43 H 3.392523 6.041336 7.601230 9.750132 9.160843 41 42 43 41 H 0.000000 42 H 6.564558 0.000000 43 H 6.803633 1.784584 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396689 0.0578674 0.0550206 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6255000735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5806796847 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000166 -0.000077 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2055 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2770 1226. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532469 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 0.000001080 0.000005534 -0.000007545 2 9 -0.000003077 0.000001097 0.000001509 3 9 -0.000003941 0.000000558 -0.000000866 4 8 0.000006917 0.000011826 -0.000000672 5 1 -0.000008415 -0.000002272 0.000002030 6 7 -0.000006238 0.000001078 0.000001130 7 7 -0.000008799 0.000003052 0.000002845 8 7 0.000004612 0.000005348 0.000002216 9 7 -0.000005001 -0.000004276 0.000000044 10 7 0.000001275 -0.000002459 -0.000003059 11 6 0.000006942 -0.000007148 0.000003480 12 6 0.000001512 0.000001613 -0.000006747 13 6 0.000005287 0.000006294 -0.000004330 14 6 -0.000000831 -0.000021078 0.000004647 15 6 -0.000005568 0.000014644 -0.000009459 16 6 -0.000005713 -0.000009383 0.000002267 17 6 0.000007125 0.000003261 0.000003362 18 6 -0.000001015 -0.000001234 -0.000001023 19 6 -0.000006159 -0.000002067 -0.000003555 20 6 0.000006850 -0.000003099 0.000005063 21 6 0.000001612 0.000003771 0.000002808 22 6 0.000001238 -0.000004172 0.000001249 23 6 0.000002143 -0.000001414 0.000008038 24 6 0.000001450 0.000000309 -0.000007107 25 6 0.000002456 -0.000001421 -0.000001073 26 6 -0.000003292 0.000002084 0.000005802 27 6 0.000003283 -0.000003212 -0.000006341 28 6 -0.000000591 0.000001040 0.000000765 29 6 0.000001793 -0.000005180 -0.000002115 30 6 0.000000839 0.000005568 0.000004342 31 6 0.000000440 0.000001254 0.000004484 32 1 -0.000001294 0.000000609 0.000000132 33 1 0.000000667 -0.000000551 -0.000003020 34 1 0.000002078 0.000000087 -0.000001883 35 1 -0.000000240 0.000001861 0.000000389 36 1 0.000000022 -0.000000152 0.000000192 37 1 0.000002314 0.000000589 -0.000000991 38 1 0.000000010 -0.000001388 0.000000496 39 1 0.000000849 -0.000001316 0.000001214 40 1 -0.000000227 0.000000584 0.000000511 41 1 0.000000210 -0.000000962 0.000000538 42 1 -0.000002063 0.000001342 0.000001271 43 1 -0.000000543 -0.000000618 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021078 RMS 0.000004377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009035 RMS 0.000002171 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.97D-08 DEPred=-1.87D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.63D-04 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00414 0.00545 0.00936 0.01065 0.01156 Eigenvalues --- 0.01290 0.01508 0.01577 0.01665 0.01792 Eigenvalues --- 0.01818 0.01828 0.02016 0.02055 0.02062 Eigenvalues --- 0.02097 0.02108 0.02123 0.02129 0.02142 Eigenvalues --- 0.02164 0.02166 0.02176 0.02197 0.02200 Eigenvalues --- 0.02230 0.02234 0.02292 0.02347 0.02413 Eigenvalues --- 0.02449 0.02502 0.02549 0.03229 0.04126 Eigenvalues --- 0.05468 0.05524 0.06461 0.06706 0.07561 Eigenvalues --- 0.07941 0.08359 0.09221 0.12630 0.13110 Eigenvalues --- 0.15776 0.15817 0.15947 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16026 0.16115 Eigenvalues --- 0.16293 0.17215 0.20931 0.22036 0.22262 Eigenvalues --- 0.22884 0.22980 0.23301 0.23588 0.23678 Eigenvalues --- 0.23964 0.23999 0.24809 0.24912 0.24987 Eigenvalues --- 0.25011 0.25120 0.25446 0.25893 0.26277 Eigenvalues --- 0.26903 0.28491 0.29840 0.33154 0.34322 Eigenvalues --- 0.34397 0.34884 0.34904 0.35255 0.35299 Eigenvalues --- 0.35311 0.35372 0.35398 0.35522 0.35723 Eigenvalues --- 0.35739 0.35904 0.36144 0.36577 0.39088 Eigenvalues --- 0.40477 0.41022 0.41383 0.41579 0.42318 Eigenvalues --- 0.43439 0.43866 0.44373 0.45347 0.45448 Eigenvalues --- 0.46414 0.46500 0.46667 0.46986 0.48102 Eigenvalues --- 0.48778 0.49607 0.51438 0.52225 0.53163 Eigenvalues --- 0.53614 0.53921 0.54399 0.55748 0.56440 Eigenvalues --- 0.59976 0.66533 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.74395129D-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: 2.34725 -1.01129 -0.33596 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051429 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36097 -0.00001 -0.00002 -0.00002 -0.00004 3.36093 R2 3.19273 0.00001 -0.00000 0.00001 0.00001 3.19274 R3 2.54692 -0.00000 -0.00001 0.00001 0.00000 2.54692 R4 2.58991 -0.00000 -0.00003 -0.00000 -0.00003 2.58988 R5 1.82713 0.00001 0.00003 -0.00000 0.00002 1.82716 R6 2.66759 -0.00001 -0.00001 -0.00002 -0.00002 2.66757 R7 2.56908 -0.00000 -0.00000 -0.00001 -0.00001 2.56907 R8 2.49407 -0.00001 -0.00001 0.00000 -0.00000 2.49407 R9 2.55396 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R10 2.49471 0.00000 -0.00000 0.00001 0.00000 2.49471 R11 2.54514 0.00001 0.00001 0.00000 0.00001 2.54515 R12 2.71829 -0.00000 -0.00002 0.00001 -0.00001 2.71829 R13 2.53411 -0.00000 -0.00000 0.00000 -0.00000 2.53411 R14 2.53263 -0.00000 -0.00002 0.00001 -0.00001 2.53262 R15 2.19741 -0.00000 -0.00001 0.00000 -0.00000 2.19741 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04019 -0.00000 0.00001 -0.00001 0.00000 2.04020 R18 2.92637 0.00000 0.00001 0.00002 0.00003 2.92640 R19 2.05556 0.00000 0.00002 -0.00001 0.00001 2.05557 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95516 0.00001 0.00000 0.00002 0.00002 2.95518 R22 2.78695 0.00000 -0.00001 -0.00001 -0.00001 2.78694 R23 2.64037 0.00000 0.00001 -0.00000 0.00000 2.64038 R24 2.63689 -0.00000 -0.00000 -0.00000 -0.00001 2.63688 R25 2.62449 -0.00000 0.00001 -0.00000 0.00000 2.62449 R26 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R27 2.64406 -0.00000 -0.00002 0.00001 -0.00001 2.64405 R28 2.60848 -0.00000 -0.00002 0.00000 -0.00001 2.60847 R29 2.05974 0.00000 0.00001 -0.00000 0.00000 2.05975 R30 2.58399 0.00000 0.00001 0.00000 0.00001 2.58400 R31 2.61456 -0.00000 -0.00002 0.00000 -0.00001 2.61455 R32 2.04966 -0.00000 0.00000 -0.00000 0.00000 2.04966 R33 2.64847 -0.00000 0.00000 0.00000 0.00001 2.64848 R34 2.04497 -0.00000 0.00000 -0.00001 -0.00000 2.04497 R35 2.77695 0.00000 -0.00001 0.00002 0.00001 2.77696 R36 2.64932 0.00000 -0.00000 0.00001 0.00001 2.64932 R37 2.65073 0.00000 0.00001 0.00000 0.00001 2.65074 R38 2.62050 -0.00000 -0.00001 -0.00000 -0.00001 2.62049 R39 2.05055 0.00000 0.00001 -0.00000 0.00000 2.05056 R40 2.64913 0.00000 -0.00000 0.00000 -0.00000 2.64913 R41 2.05021 0.00000 0.00001 -0.00000 0.00001 2.05022 R42 2.65024 -0.00000 -0.00001 0.00000 -0.00000 2.65024 R43 2.70210 0.00000 0.00001 -0.00000 0.00001 2.70211 R44 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61892 R45 2.05048 0.00000 0.00001 -0.00000 0.00001 2.05049 R46 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 A1 1.55105 -0.00000 -0.00000 0.00000 0.00000 1.55105 A2 1.89999 0.00000 -0.00001 0.00001 0.00000 1.89999 A3 1.78699 -0.00000 -0.00001 -0.00001 -0.00001 1.78698 A4 1.78436 -0.00000 -0.00002 0.00002 -0.00001 1.78436 A5 1.91664 -0.00000 0.00002 -0.00002 -0.00000 1.91663 A6 2.10849 -0.00000 -0.00002 0.00001 -0.00001 2.10848 A7 2.24950 0.00000 -0.00001 -0.00000 -0.00001 2.24950 A8 1.95619 0.00000 -0.00001 0.00001 0.00000 1.95619 A9 2.01153 0.00000 0.00002 -0.00001 0.00002 2.01154 A10 2.15069 -0.00000 -0.00002 0.00000 -0.00001 2.15068 A11 2.12093 -0.00000 -0.00001 0.00001 -0.00000 2.12093 A12 1.92514 0.00000 -0.00001 0.00002 0.00001 1.92515 A13 2.21923 -0.00000 -0.00001 -0.00001 -0.00002 2.21921 A14 2.13881 0.00000 0.00002 -0.00000 0.00002 2.13883 A15 1.93125 0.00000 -0.00002 0.00002 -0.00000 1.93125 A16 1.88028 0.00000 0.00003 -0.00000 0.00002 1.88030 A17 1.91763 -0.00000 -0.00003 0.00001 -0.00001 1.91762 A18 1.92832 -0.00000 -0.00002 -0.00000 -0.00003 1.92830 A19 1.88911 0.00000 0.00004 -0.00002 0.00001 1.88913 A20 1.91745 0.00000 0.00001 -0.00001 0.00001 1.91745 A21 1.82862 0.00000 0.00005 0.00001 0.00006 1.82868 A22 1.95265 -0.00000 0.00006 -0.00004 0.00002 1.95267 A23 1.96034 -0.00000 -0.00002 -0.00002 -0.00003 1.96031 A24 1.90543 -0.00000 -0.00008 0.00002 -0.00006 1.90536 A25 1.94959 -0.00000 -0.00008 0.00001 -0.00006 1.94953 A26 1.86802 0.00000 0.00005 0.00002 0.00007 1.86809 A27 2.08523 -0.00000 0.00006 -0.00006 -0.00000 2.08522 A28 2.12249 0.00000 -0.00007 0.00005 -0.00002 2.12247 A29 2.07052 0.00000 0.00000 0.00002 0.00002 2.07054 A30 2.07667 -0.00001 -0.00002 -0.00001 -0.00003 2.07665 A31 2.13237 0.00000 0.00004 -0.00001 0.00003 2.13240 A32 2.07211 0.00000 -0.00003 0.00002 -0.00001 2.07210 A33 2.06774 -0.00000 -0.00001 -0.00000 -0.00001 2.06774 A34 2.09129 -0.00000 -0.00001 -0.00000 -0.00001 2.09127 A35 2.12300 0.00000 0.00002 -0.00000 0.00002 2.12302 A36 2.06523 -0.00000 -0.00001 -0.00000 -0.00001 2.06522 A37 2.06887 0.00000 0.00003 0.00000 0.00003 2.06890 A38 2.14778 -0.00000 -0.00001 -0.00000 -0.00002 2.14776 A39 2.10298 0.00000 0.00001 0.00001 0.00001 2.10300 A40 2.05795 0.00000 -0.00002 0.00003 0.00001 2.05796 A41 2.10044 -0.00000 0.00002 -0.00001 0.00001 2.10045 A42 2.12347 -0.00000 -0.00000 -0.00002 -0.00002 2.12345 A43 2.22303 -0.00001 0.00002 -0.00004 -0.00003 2.22300 A44 2.04768 0.00000 -0.00000 0.00002 0.00002 2.04770 A45 2.01248 0.00000 -0.00002 0.00002 0.00000 2.01248 A46 1.96734 0.00000 0.00001 -0.00000 0.00001 1.96735 A47 2.19509 -0.00000 0.00001 -0.00002 -0.00001 2.19508 A48 2.11937 0.00000 -0.00002 0.00002 0.00000 2.11937 A49 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A50 2.10257 0.00000 -0.00000 -0.00001 -0.00001 2.10256 A51 2.23113 0.00000 0.00001 0.00001 0.00002 2.23114 A52 2.00078 0.00000 0.00000 -0.00001 -0.00001 2.00077 A53 2.09597 -0.00000 -0.00002 0.00000 -0.00002 2.09596 A54 2.18633 0.00000 0.00002 0.00001 0.00002 2.18635 A55 2.12155 0.00000 -0.00000 0.00001 0.00001 2.12156 A56 2.07957 0.00000 0.00001 -0.00000 0.00001 2.07957 A57 2.08207 -0.00000 -0.00000 -0.00001 -0.00001 2.08205 A58 2.10447 0.00000 -0.00000 0.00001 0.00001 2.10447 A59 2.10647 0.00000 0.00001 0.00000 0.00001 2.10648 A60 2.07217 -0.00000 -0.00001 -0.00001 -0.00002 2.07215 A61 2.08810 0.00000 0.00001 -0.00000 0.00000 2.08810 A62 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A63 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09292 A64 2.09903 -0.00000 -0.00001 -0.00000 -0.00001 2.09902 A65 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A66 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A67 2.08768 0.00000 0.00000 0.00000 0.00001 2.08768 A68 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A69 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A70 2.10502 -0.00000 0.00000 0.00000 0.00000 2.10503 A71 2.07802 -0.00000 0.00000 -0.00000 0.00000 2.07802 A72 2.10014 0.00000 -0.00000 -0.00000 -0.00000 2.10014 A73 3.14116 -0.00000 -0.00001 0.00000 -0.00001 3.14115 A74 3.14132 -0.00000 -0.00011 0.00008 -0.00002 3.14130 D1 -0.00704 -0.00000 0.00011 -0.00013 -0.00002 -0.00705 D2 3.07824 -0.00000 0.00009 -0.00006 0.00003 3.07827 D3 -0.00014 0.00000 -0.00011 0.00012 0.00001 -0.00013 D4 3.12412 0.00000 0.00002 0.00006 0.00008 3.12420 D5 -2.87962 -0.00000 0.00012 -0.00009 0.00003 -2.87959 D6 -0.81738 -0.00000 0.00009 -0.00008 0.00001 -0.81737 D7 1.28397 -0.00000 0.00019 -0.00010 0.00009 1.28406 D8 0.00386 -0.00000 0.00017 -0.00030 -0.00013 0.00373 D9 3.13663 0.00000 -0.00004 0.00005 0.00001 3.13664 D10 -0.01152 0.00000 -0.00007 0.00014 0.00007 -0.01146 D11 3.12953 0.00000 -0.00007 0.00011 0.00004 3.12957 D12 -0.01216 -0.00000 0.00013 -0.00022 -0.00009 -0.01225 D13 -3.02550 -0.00000 0.00019 -0.00014 0.00005 -3.02545 D14 0.00513 0.00000 -0.00019 0.00033 0.00014 0.00526 D15 -3.12781 -0.00000 0.00001 -0.00001 -0.00000 -3.12781 D16 0.01572 0.00000 -0.00004 0.00005 0.00001 0.01573 D17 -3.12536 0.00000 -0.00004 0.00008 0.00004 -3.12533 D18 3.01570 -0.00000 -0.00010 -0.00003 -0.00014 3.01556 D19 -0.12538 -0.00000 -0.00010 -0.00001 -0.00011 -0.12549 D20 1.74829 -0.00000 -0.00006 -0.00007 -0.00013 1.74816 D21 -0.36139 -0.00000 -0.00003 -0.00008 -0.00011 -0.36149 D22 -2.44985 -0.00000 -0.00004 -0.00008 -0.00012 -2.44997 D23 -1.23809 -0.00000 0.00001 0.00003 0.00004 -1.23805 D24 2.93542 0.00000 0.00003 0.00002 0.00006 2.93548 D25 0.84696 -0.00000 0.00002 0.00002 0.00004 0.84700 D26 0.01251 0.00000 -0.00008 0.00010 0.00002 0.01253 D27 -3.07553 0.00000 -0.00006 0.00004 -0.00002 -3.07556 D28 -0.01288 -0.00000 -0.00001 -0.00001 -0.00001 -0.01290 D29 -3.13935 -0.00000 -0.00002 -0.00004 -0.00005 -3.13940 D30 1.20791 -0.00000 0.00002 -0.00000 0.00002 1.20793 D31 -0.88613 -0.00000 -0.00004 0.00003 -0.00001 -0.88614 D32 -2.94862 -0.00000 -0.00001 -0.00001 -0.00002 -2.94864 D33 -2.99437 0.00000 0.00003 0.00000 0.00003 -2.99434 D34 1.19477 0.00000 -0.00003 0.00004 0.00000 1.19477 D35 -0.86772 0.00000 -0.00000 -0.00000 -0.00001 -0.86773 D36 -0.89423 0.00000 0.00005 -0.00002 0.00003 -0.89420 D37 -2.98827 0.00000 -0.00001 0.00001 -0.00000 -2.98827 D38 1.23243 -0.00000 0.00002 -0.00003 -0.00001 1.23242 D39 -0.08447 -0.00000 -0.00014 0.00003 -0.00012 -0.08459 D40 -3.11784 -0.00000 0.00001 -0.00006 -0.00005 -3.11789 D41 1.93140 0.00000 -0.00009 0.00003 -0.00007 1.93134 D42 -1.10196 0.00000 0.00006 -0.00007 -0.00001 -1.10197 D43 -2.23884 -0.00000 -0.00020 0.00006 -0.00014 -2.23898 D44 1.01098 -0.00000 -0.00004 -0.00003 -0.00008 1.01090 D45 0.13198 0.00000 -0.00000 -0.00005 -0.00005 0.13193 D46 -3.00973 0.00000 -0.00005 -0.00002 -0.00007 -3.00980 D47 -1.91687 -0.00000 -0.00001 -0.00006 -0.00006 -1.91694 D48 1.22461 -0.00000 -0.00006 -0.00003 -0.00008 1.22452 D49 2.28159 0.00000 0.00010 -0.00009 0.00000 2.28159 D50 -0.86011 0.00000 0.00005 -0.00006 -0.00001 -0.86013 D51 -3.06324 0.00000 0.00006 -0.00002 0.00004 -3.06320 D52 0.00898 -0.00000 -0.00001 -0.00002 -0.00003 0.00895 D53 -0.02665 0.00000 -0.00010 0.00007 -0.00002 -0.02667 D54 3.04557 -0.00000 -0.00017 0.00007 -0.00010 3.04548 D55 0.02439 -0.00000 0.00005 -0.00009 -0.00005 0.02434 D56 3.11091 -0.00000 -0.00008 0.00007 -0.00000 3.11091 D57 -3.00986 -0.00000 0.00020 -0.00018 0.00002 -3.00984 D58 0.07666 -0.00000 0.00007 -0.00001 0.00006 0.07672 D59 3.13774 0.00000 -0.00002 0.00005 0.00003 3.13777 D60 -0.05554 -0.00000 0.00006 -0.00006 -0.00001 -0.05555 D61 0.06309 0.00000 0.00005 0.00005 0.00010 0.06319 D62 -3.13018 0.00000 0.00012 -0.00006 0.00006 -3.13012 D63 -3.10526 -0.00000 0.00009 -0.00012 -0.00004 -3.10530 D64 0.08940 -0.00000 0.00002 -0.00006 -0.00004 0.08935 D65 0.08870 -0.00000 0.00001 -0.00001 -0.00000 0.08870 D66 -2.99982 0.00000 -0.00006 0.00005 -0.00001 -2.99983 D67 -0.03868 0.00000 -0.00003 0.00007 0.00004 -0.03864 D68 3.04728 0.00000 0.00004 0.00001 0.00005 3.04733 D69 3.04165 0.00000 -0.00014 0.00011 -0.00002 3.04163 D70 -0.04355 -0.00000 -0.00001 -0.00006 -0.00007 -0.04361 D71 0.07061 0.00000 -0.00005 -0.00004 -0.00009 0.07052 D72 -3.13186 0.00000 -0.00007 0.00003 -0.00004 -3.13191 D73 -3.07087 -0.00000 -0.00001 -0.00007 -0.00008 -3.07095 D74 0.00984 0.00000 -0.00003 -0.00000 -0.00003 0.00981 D75 0.00741 -0.00000 0.00009 -0.00009 -0.00000 0.00741 D76 3.13297 -0.00000 0.00010 -0.00006 0.00004 3.13301 D77 -3.11527 -0.00000 -0.00004 -0.00003 -0.00008 -3.11535 D78 0.01029 -0.00000 -0.00004 0.00000 -0.00003 0.01026 D79 -2.97642 -0.00000 -0.00045 -0.00027 -0.00072 -2.97714 D80 0.16284 -0.00000 -0.00043 -0.00028 -0.00071 0.16213 D81 0.18201 -0.00000 -0.00046 -0.00031 -0.00077 0.18125 D82 -2.96191 -0.00000 -0.00044 -0.00032 -0.00076 -2.96267 D83 -3.13840 -0.00000 -0.00001 -0.00002 -0.00002 -3.13842 D84 0.01676 -0.00000 -0.00004 -0.00003 -0.00007 0.01669 D85 0.00553 -0.00000 -0.00003 -0.00000 -0.00003 0.00550 D86 -3.12250 -0.00000 -0.00006 -0.00002 -0.00008 -3.12258 D87 3.13865 0.00000 0.00001 0.00001 0.00002 3.13867 D88 -0.00079 -0.00000 -0.00001 0.00001 0.00000 -0.00079 D89 -0.00522 0.00000 0.00003 0.00000 0.00003 -0.00519 D90 3.13853 0.00000 0.00001 0.00000 0.00001 3.13854 D91 -0.00199 0.00000 0.00000 0.00000 0.00001 -0.00198 D92 -3.13895 -0.00000 -0.00001 -0.00000 -0.00001 -3.13897 D93 3.12630 0.00000 0.00004 0.00002 0.00006 3.12636 D94 -0.01066 0.00000 0.00002 0.00001 0.00004 -0.01063 D95 -0.00192 0.00000 0.00002 -0.00000 0.00001 -0.00190 D96 -3.14144 0.00000 0.00001 0.00000 0.00001 -3.14142 D97 3.13507 0.00000 0.00003 0.00001 0.00003 3.13510 D98 -0.00445 0.00000 0.00002 0.00001 0.00003 -0.00442 D99 0.00222 -0.00000 -0.00001 0.00000 -0.00001 0.00221 D100 -3.14115 -0.00000 -0.00001 0.00000 -0.00001 -3.14116 D101 -3.14144 -0.00000 -0.00001 -0.00000 -0.00001 -3.14146 D102 -0.00163 -0.00000 -0.00001 -0.00000 -0.00001 -0.00164 D103 0.00138 -0.00000 -0.00001 -0.00000 -0.00001 0.00137 D104 3.14079 0.00000 0.00001 -0.00000 0.00001 3.14080 D105 -3.13842 -0.00000 -0.00001 -0.00000 -0.00002 -3.13844 D106 0.00099 0.00000 0.00001 -0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003060 0.000006 NO RMS Displacement 0.000514 0.000004 NO Predicted change in Energy=-8.636395D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180842 5.328591 7.762950 2 9 0 -0.089034 7.410201 1.280380 3 9 0 2.992817 10.136301 4.855766 4 8 0 2.688589 5.903802 5.076898 5 1 0 1.738209 5.734336 5.022731 6 7 0 4.831273 6.198062 1.546792 7 7 0 4.815349 8.209084 2.584992 8 7 0 4.679804 7.207766 3.482500 9 7 0 1.873942 7.710592 8.780621 10 7 0 -0.075819 9.163225 15.980613 11 6 0 4.905849 7.551597 1.443806 12 6 0 4.679907 6.020898 2.845862 13 6 0 4.404246 7.490538 4.865708 14 6 0 2.899052 7.296289 5.173566 15 6 0 2.053669 8.087792 4.122675 16 6 0 1.301414 7.386688 3.176731 17 6 0 0.629865 8.097099 2.190240 18 6 0 0.635282 9.495946 2.160586 19 6 0 1.416492 10.167555 3.079276 20 6 0 2.128279 9.477461 4.021026 21 6 0 2.541584 7.825767 6.502797 22 6 0 2.189084 7.101970 7.628006 23 6 0 1.758877 5.487905 9.391157 24 6 0 1.642143 6.833103 9.766739 25 6 0 1.278780 7.311125 11.107970 26 6 0 1.219810 6.441285 12.205875 27 6 0 0.870892 6.913591 13.462109 28 6 0 0.577161 8.273442 13.634538 29 6 0 0.637532 9.153407 12.544185 30 6 0 0.986999 8.670621 11.293011 31 6 0 0.217158 8.764451 14.928333 32 1 0 5.038120 8.067841 0.502855 33 1 0 4.568200 5.082132 3.367236 34 1 0 1.274743 6.303864 3.148185 35 1 0 -0.014470 10.004225 1.448189 36 1 0 2.551564 8.903015 6.628775 37 1 0 1.597208 4.611083 10.004420 38 1 0 1.458145 5.388807 12.092093 39 1 0 0.828296 6.238989 14.310736 40 1 0 0.409369 10.204895 12.684526 41 1 0 1.036560 9.340776 10.441573 42 1 0 4.702882 8.518366 5.059633 43 1 0 4.974337 6.811521 5.504339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176987 0.000000 3 F 5.676716 5.450946 0.000000 4 O 2.793483 4.939431 4.249176 0.000000 5 H 2.805236 4.489157 4.580307 0.966890 0.000000 6 N 6.813323 5.074413 5.462504 4.139967 4.675921 7 N 6.484529 5.137431 3.491733 4.005875 4.640662 8 N 5.300789 5.256626 3.648026 2.864850 3.632670 9 N 2.608404 7.758681 4.747677 4.200679 4.248029 10 N 9.344888 14.804395 11.581262 11.711396 11.624249 11 C 7.231805 4.999555 4.688481 4.564080 5.113227 12 C 5.558990 5.208041 4.880832 2.992755 3.670758 13 C 4.244002 5.748965 2.998714 2.346447 3.196351 14 C 3.330551 4.909025 2.859275 1.411616 1.951924 15 C 4.569570 3.623388 2.369770 2.466471 2.539364 16 C 5.103192 2.351604 3.638732 2.780979 2.515706 17 C 6.412898 1.347773 4.104499 4.169135 3.851504 18 C 7.151370 2.376916 3.637585 5.062059 4.853662 19 C 6.777655 3.620171 2.375225 4.877327 4.851181 20 C 5.587297 4.086709 1.370505 3.768269 3.894427 21 C 2.820285 5.862294 2.873133 2.397655 2.685161 22 C 1.778525 6.751088 4.187896 2.862388 2.976772 23 C 1.689525 8.537839 6.610595 4.432850 4.375420 24 C 2.562991 8.680340 6.070675 4.894206 4.870537 25 C 3.991656 9.922815 7.071747 6.351531 6.302973 26 C 4.679877 11.046190 8.415510 7.298528 7.236440 27 C 6.058763 12.229579 9.431732 8.639181 8.565394 28 C 6.761619 12.402186 9.293679 9.127240 9.053082 29 C 6.314368 11.421032 8.100941 8.398044 8.335095 30 C 5.005573 10.148857 6.899975 7.013612 6.964373 31 C 8.185592 13.718396 10.537688 10.551875 10.469773 32 H 8.269009 5.227307 5.235420 5.578999 6.063328 33 H 5.008246 5.609340 5.499288 2.670398 3.342886 34 H 4.802940 2.563701 4.533783 2.424654 2.013228 35 H 8.158257 2.600516 4.546735 6.106352 5.837910 36 H 3.768328 6.148705 2.204373 3.379700 3.644372 37 H 2.424796 9.315973 7.680130 5.209867 5.108699 38 H 4.389464 11.107336 8.789673 7.140880 7.083339 39 H 6.747719 13.115007 10.453261 9.425328 9.346104 40 H 7.151110 11.752160 8.244295 9.031625 8.969661 41 H 4.958028 9.429822 5.971687 6.581925 6.546952 42 H 4.882958 6.202680 2.362964 3.300548 4.067121 43 H 3.886390 6.621025 3.924439 2.496258 3.444532 6 7 8 9 10 6 N 0.000000 7 N 2.263255 0.000000 8 N 2.188472 1.351492 0.000000 9 N 7.960015 6.876496 6.016293 0.000000 10 N 15.530838 14.292536 13.514533 7.599447 0.000000 11 C 1.359495 1.320146 2.079805 7.940189 15.450991 12 C 1.319803 2.207840 1.346835 6.778633 14.318269 13 C 3.587206 2.426310 1.438456 4.666627 12.099999 14 C 4.253595 3.347552 2.457360 3.772710 11.363431 15 C 4.233360 3.163235 2.842684 4.676649 12.095535 16 C 4.065641 3.657079 3.396914 5.642366 12.999702 17 C 4.655340 4.205549 4.343138 6.717904 13.849513 18 C 5.372068 4.394211 4.831291 6.967542 13.842309 19 C 5.455833 3.953751 4.424041 6.225051 13.026134 20 C 4.917567 3.300199 3.457138 5.083332 12.165053 21 C 5.696849 4.546003 3.751813 2.376445 9.923134 22 C 6.691739 5.792665 4.837365 1.340991 8.896325 23 C 8.454466 7.941708 6.811899 2.307884 7.764987 24 C 8.839759 7.971202 6.989951 1.340204 6.855151 25 C 10.260372 9.271182 8.350176 2.435230 5.385895 26 C 11.256903 10.421824 9.415749 3.710983 4.830762 27 C 12.576620 11.642539 10.685829 4.853622 3.507133 28 C 12.981458 11.834646 11.001418 5.055585 2.592714 29 C 12.135245 10.841191 10.111361 4.216022 3.509701 30 C 10.764793 9.523596 8.762467 2.832036 4.831755 31 C 14.385481 13.183697 12.383278 6.453675 1.162819 32 H 2.151434 2.098779 3.121923 8.869108 16.337480 33 H 2.151399 3.232773 2.131680 6.593373 14.047047 34 H 3.901866 4.059919 3.538820 5.836289 13.216323 35 H 6.162615 5.276552 5.830507 7.911474 14.556868 36 H 6.191961 4.685983 4.159605 2.551762 9.717394 37 H 9.192886 8.851552 7.666851 3.343834 7.696486 38 H 11.101182 10.469468 9.370848 4.065639 5.632040 39 H 13.376986 12.540772 11.533574 5.817316 3.486699 40 H 12.635548 11.198059 10.578123 4.858703 3.490655 41 H 10.168266 8.791237 8.139512 2.473352 5.652422 42 H 4.211928 2.496428 2.050744 4.743539 11.938159 43 H 4.007365 3.240532 2.081248 4.599435 11.865366 11 12 13 14 15 11 C 0.000000 12 C 2.088025 0.000000 13 C 3.459009 2.513088 0.000000 14 C 4.243056 3.196290 1.548586 0.000000 15 C 3.949528 3.577629 2.536538 1.563817 0.000000 16 C 4.002771 3.659108 3.534261 2.558901 1.397227 17 C 4.374788 4.598183 4.666047 3.832850 2.400334 18 C 4.746789 5.376295 5.054150 4.363622 2.800805 19 C 4.657640 5.281962 4.391404 3.850740 2.412486 20 C 4.250401 4.454171 3.137097 2.584560 1.395379 21 C 5.590913 4.604688 2.502389 1.474783 2.443707 22 C 6.769587 5.499256 3.562053 2.562439 3.643835 23 C 8.793329 7.187307 5.611435 4.728459 5.882450 24 C 8.968791 7.601725 5.664057 4.784517 5.796469 25 C 10.325189 9.027446 6.983306 6.151638 7.070928 26 C 11.429864 9.987935 8.069673 7.280402 8.291226 27 C 12.693602 11.314159 9.312119 8.541653 9.486977 28 C 12.956563 11.760187 9.599577 8.828026 9.627568 29 C 12.000114 10.964072 8.712765 7.930283 8.605976 30 C 10.659101 9.592337 7.374306 6.556855 7.272634 31 C 14.327851 13.169257 10.973194 10.222697 10.981480 32 H 1.081385 3.131769 4.446298 5.194848 4.691529 33 H 3.148308 1.079625 2.841253 3.309286 3.990933 34 H 4.200794 3.430249 3.761898 2.779471 2.176868 35 H 5.497721 6.313284 6.125611 5.449767 3.886231 36 H 5.852596 5.210265 2.921630 2.195438 2.681982 37 H 9.637315 7.920579 6.525112 5.678229 6.847685 38 H 11.399576 9.811833 8.081919 7.319885 8.435093 39 H 13.561241 12.096521 10.176559 9.428350 10.426707 40 H 12.394035 11.512716 9.190250 8.430482 8.971686 41 H 9.956524 9.054855 6.771629 5.949849 6.521730 42 H 3.748338 3.337462 1.087759 2.181801 2.842818 43 H 4.127993 2.789135 1.092665 2.156668 3.473927 16 17 18 19 20 16 C 0.000000 17 C 1.388821 0.000000 18 C 2.434183 1.399171 0.000000 19 C 2.784952 2.386620 1.380341 0.000000 20 C 2.401640 2.739055 2.385502 1.367393 0.000000 21 C 3.576805 4.725086 5.027752 4.297709 3.009668 22 C 4.547843 5.743757 6.167504 5.539464 4.319371 23 C 6.514119 7.741819 8.343142 7.864870 6.700099 24 C 6.621991 7.747627 8.121457 7.476072 6.343672 25 C 7.931632 8.975787 9.232726 8.522798 7.459185 26 C 9.078871 10.168711 10.515724 9.859948 8.776983 27 C 10.305250 11.336393 11.595193 10.894456 9.863493 28 C 10.520295 11.445777 11.539041 10.756657 9.811994 29 C 9.555691 10.407690 10.389248 9.550904 8.658613 30 C 8.223220 9.127810 9.176386 8.360067 7.405085 31 C 11.881667 12.762237 12.795518 11.991966 11.096401 32 H 4.645057 4.720258 4.916557 4.915581 4.778256 33 H 4.002395 5.097629 6.033705 5.989800 5.069475 34 H 1.083529 2.132890 3.402007 3.866905 3.400309 35 H 3.401604 2.145446 1.089970 2.175954 3.389447 36 H 3.972245 4.903368 4.897797 3.935275 2.703611 37 H 7.376234 8.611009 9.290475 8.880578 7.730762 38 H 9.137821 10.298911 10.778707 10.201423 9.072392 39 H 11.202997 12.263701 12.580587 11.913241 10.865348 40 H 9.956717 10.706141 10.550212 9.657977 8.862282 41 H 7.527719 8.354438 8.292156 7.418311 6.514135 42 H 4.049198 5.000034 5.089745 4.176362 2.937201 43 H 4.386222 5.613412 6.100345 5.459135 4.172229 21 22 23 24 25 21 C 0.000000 22 C 1.383558 0.000000 23 C 3.797479 2.428782 0.000000 24 C 3.528128 2.223873 1.401516 0.000000 25 C 4.802827 3.603130 2.549916 1.469503 0.000000 26 C 6.015727 4.725767 3.020292 2.506246 1.401961 27 C 7.214935 5.984135 4.403833 3.775853 2.422060 28 C 7.410876 6.328433 5.211713 4.262468 2.793182 29 C 6.471971 5.548380 4.963357 3.755964 2.422378 30 C 5.106531 4.163884 3.787152 2.476932 1.402713 31 C 8.790548 7.742552 6.616115 5.692341 4.223076 32 H 6.503123 7.734190 9.818932 9.943681 11.277133 33 H 4.633190 5.281487 6.659172 7.251300 8.701015 34 H 3.895447 4.641314 6.314656 6.649837 8.023265 35 H 6.068621 7.174182 9.307666 9.055311 10.111215 36 H 1.084635 2.091320 4.463416 3.867609 4.921106 37 H 4.846381 3.493162 1.082149 2.235148 2.934186 38 H 6.192967 4.837072 2.719433 2.743559 2.167020 39 H 8.149670 6.874253 5.062842 4.654378 3.407363 40 H 6.958474 6.193862 5.909099 4.626251 3.408124 41 H 4.480436 3.775808 4.058292 2.666563 2.149939 42 H 2.689540 3.862888 6.050865 5.862174 7.054381 43 H 2.818493 3.514536 5.215218 5.410364 6.731080 26 27 28 29 30 26 C 0.000000 27 C 1.386701 0.000000 28 C 2.410576 1.401858 0.000000 29 C 2.794479 2.431835 1.402445 0.000000 30 C 2.420219 2.793854 2.410075 1.385874 0.000000 31 C 3.716745 2.450075 1.429895 2.451972 3.717126 32 H 12.417160 13.661638 13.870239 12.866129 11.541334 33 H 9.548851 10.905539 11.468668 10.781551 9.408516 34 H 9.058899 10.339821 10.692495 9.839246 8.486609 35 H 11.399377 12.436646 12.322854 11.147651 9.985088 36 H 6.240011 7.312792 7.305843 6.222403 4.925137 37 H 2.887641 4.217189 5.256532 5.291890 4.302635 38 H 1.085108 2.132317 3.387682 3.879434 3.410398 39 H 2.150500 1.084929 2.158545 3.413346 3.878748 40 H 3.879521 3.413257 2.158978 1.085072 2.150342 41 H 3.399028 3.878442 3.397833 2.148326 1.084671 42 H 8.216741 9.373423 9.518958 8.541011 7.258510 43 H 7.690523 8.954037 9.358018 8.593704 7.270753 31 32 33 34 35 31 C 0.000000 32 H 15.225682 0.000000 33 H 12.889920 4.164128 0.000000 34 H 12.080765 4.926702 3.519584 0.000000 35 H 13.539017 5.492896 6.993612 4.271385 0.000000 36 H 8.622722 6.663886 5.413280 4.527733 5.885208 37 H 6.587862 10.680300 7.287037 7.069474 10.241709 38 H 4.580315 12.421911 9.267665 8.992467 11.694587 39 H 2.670745 14.550770 11.622625 11.171664 13.428790 40 H 2.673293 13.205509 11.417113 10.339668 11.246119 41 H 4.597237 10.789392 8.980801 7.903992 9.078866 42 H 10.843133 4.591251 3.832760 4.506639 6.124028 43 H 10.735752 5.157252 2.779018 4.415447 7.178712 36 37 38 39 40 36 H 0.000000 37 H 5.543145 0.000000 38 H 6.587342 2.232167 0.000000 39 H 8.311391 4.667511 2.458027 0.000000 40 H 6.554084 6.315431 4.964435 4.306794 0.000000 41 H 4.126052 4.782827 4.303488 4.963354 2.484131 42 H 2.690414 7.025881 8.353320 10.285470 8.911657 43 H 3.392422 6.041330 7.601725 9.750389 9.160186 41 42 43 41 H 0.000000 42 H 6.563807 0.000000 43 H 6.802904 1.784592 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396939 0.0578662 0.0550208 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6399335456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5951124663 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000557 -0.000343 0.000175 Rot= 1.000000 0.000006 -0.000003 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2313 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2313 24. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532470 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 0.000001909 -0.000002134 0.000001455 2 9 -0.000001919 -0.000000745 -0.000001215 3 9 0.000000883 0.000007049 0.000003376 4 8 -0.000001581 0.000008072 -0.000010846 5 1 0.000003344 0.000001145 -0.000000113 6 7 0.000009218 0.000002033 0.000005819 7 7 0.000008856 -0.000001075 -0.000000466 8 7 -0.000002426 0.000002587 0.000001290 9 7 -0.000002012 -0.000002345 -0.000001838 10 7 0.000000644 0.000000069 0.000002504 11 6 -0.000012708 0.000001925 -0.000005849 12 6 -0.000004294 -0.000001896 -0.000002528 13 6 0.000002484 -0.000001538 -0.000002151 14 6 0.000004984 -0.000009202 0.000005356 15 6 -0.000001526 0.000008301 -0.000005661 16 6 -0.000001887 -0.000003061 0.000000652 17 6 -0.000000485 -0.000003143 0.000002994 18 6 -0.000001855 0.000002946 -0.000001599 19 6 0.000002279 0.000000522 0.000002112 20 6 -0.000007881 -0.000006303 -0.000001716 21 6 -0.000002195 0.000008209 -0.000000908 22 6 -0.000001764 0.000000904 0.000001608 23 6 0.000002233 0.000000143 0.000006817 24 6 -0.000000879 -0.000001463 -0.000002088 25 6 0.000001083 -0.000001846 0.000000414 26 6 -0.000001251 -0.000000033 0.000000576 27 6 0.000001725 -0.000003242 0.000000141 28 6 -0.000000351 0.000001994 0.000004296 29 6 0.000000460 -0.000001422 -0.000001140 30 6 0.000002711 0.000001604 0.000001931 31 6 0.000001033 -0.000003160 -0.000004100 32 1 -0.000000478 0.000001539 0.000000330 33 1 0.000000226 0.000000805 -0.000000988 34 1 0.000001322 0.000000373 0.000002801 35 1 -0.000000172 -0.000001092 0.000000526 36 1 0.000000138 -0.000001556 -0.000000422 37 1 0.000001941 0.000000291 -0.000001181 38 1 -0.000000383 0.000000390 0.000000706 39 1 0.000001014 -0.000000007 -0.000000254 40 1 0.000000372 -0.000001091 0.000000292 41 1 0.000000071 -0.000001255 0.000000216 42 1 -0.000001514 -0.000003227 -0.000000951 43 1 -0.000001369 -0.000000068 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012708 RMS 0.000003325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015000 RMS 0.000002817 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.13D-08 DEPred=-8.64D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.59D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00544 0.00867 0.00996 0.01184 Eigenvalues --- 0.01287 0.01517 0.01578 0.01705 0.01792 Eigenvalues --- 0.01820 0.01834 0.02014 0.02055 0.02062 Eigenvalues --- 0.02083 0.02108 0.02123 0.02129 0.02147 Eigenvalues --- 0.02165 0.02167 0.02188 0.02196 0.02200 Eigenvalues --- 0.02234 0.02279 0.02296 0.02361 0.02436 Eigenvalues --- 0.02471 0.02503 0.02575 0.03561 0.04834 Eigenvalues --- 0.05460 0.05528 0.06488 0.06646 0.07780 Eigenvalues --- 0.07980 0.08361 0.09228 0.12690 0.13092 Eigenvalues --- 0.15758 0.15863 0.15927 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16113 0.16123 Eigenvalues --- 0.16319 0.17167 0.21652 0.22031 0.22535 Eigenvalues --- 0.22692 0.23028 0.23589 0.23662 0.23752 Eigenvalues --- 0.24019 0.24151 0.24806 0.24912 0.24981 Eigenvalues --- 0.24996 0.25295 0.25604 0.25900 0.26472 Eigenvalues --- 0.26978 0.28739 0.32455 0.33487 0.34316 Eigenvalues --- 0.34405 0.34894 0.34990 0.35252 0.35295 Eigenvalues --- 0.35310 0.35379 0.35502 0.35530 0.35735 Eigenvalues --- 0.35901 0.35977 0.36207 0.36911 0.40348 Eigenvalues --- 0.40597 0.41069 0.41573 0.42064 0.42440 Eigenvalues --- 0.43463 0.44014 0.44613 0.45368 0.45510 Eigenvalues --- 0.46473 0.46601 0.46667 0.47181 0.48078 Eigenvalues --- 0.49258 0.50691 0.51457 0.52235 0.53335 Eigenvalues --- 0.53790 0.54244 0.55718 0.56403 0.60016 Eigenvalues --- 0.63179 0.66474 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.05657411D-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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128142 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000102 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 3.36093 0.00000 -0.00008 0.00002 -0.00007 3.36086 R2 3.19274 0.00000 0.00001 -0.00002 -0.00000 3.19274 R3 2.54692 0.00000 0.00000 0.00001 0.00001 2.54693 R4 2.58988 0.00001 -0.00006 0.00001 -0.00005 2.58983 R5 1.82716 -0.00000 0.00005 -0.00002 0.00003 1.82719 R6 2.66757 -0.00001 -0.00004 -0.00000 -0.00005 2.66752 R7 2.56907 -0.00000 -0.00002 0.00001 -0.00001 2.56907 R8 2.49407 -0.00000 -0.00001 0.00001 -0.00000 2.49407 R9 2.55395 0.00000 -0.00001 0.00001 -0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 0.00000 2.49471 R11 2.54515 0.00000 0.00002 -0.00001 0.00001 2.54516 R12 2.71829 0.00000 -0.00001 0.00001 -0.00001 2.71828 R13 2.53411 0.00000 -0.00000 0.00001 0.00001 2.53411 R14 2.53262 0.00000 -0.00002 0.00001 -0.00001 2.53261 R15 2.19741 0.00000 -0.00001 0.00000 -0.00001 2.19740 R16 2.04352 -0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R18 2.92640 0.00000 0.00006 0.00000 0.00007 2.92647 R19 2.05557 -0.00000 0.00002 -0.00001 0.00001 2.05558 R20 2.06484 -0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95518 0.00000 0.00005 -0.00003 0.00002 2.95520 R22 2.78694 0.00001 -0.00003 0.00001 -0.00001 2.78692 R23 2.64038 -0.00000 0.00001 -0.00001 -0.00000 2.64037 R24 2.63688 -0.00000 -0.00001 0.00000 -0.00001 2.63687 R25 2.62449 -0.00000 0.00001 0.00000 0.00001 2.62450 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.64405 0.00000 -0.00003 -0.00000 -0.00003 2.64402 R28 2.60847 0.00000 -0.00003 0.00002 -0.00001 2.60846 R29 2.05975 -0.00000 0.00001 -0.00000 0.00000 2.05975 R30 2.58400 -0.00000 0.00002 0.00000 0.00003 2.58402 R31 2.61455 0.00001 -0.00003 0.00002 -0.00001 2.61454 R32 2.04966 -0.00000 0.00000 -0.00000 0.00000 2.04967 R33 2.64848 -0.00000 0.00001 0.00000 0.00002 2.64850 R34 2.04497 -0.00000 -0.00001 0.00000 -0.00001 2.04496 R35 2.77696 0.00000 0.00002 -0.00000 0.00001 2.77697 R36 2.64932 0.00000 0.00001 -0.00000 0.00001 2.64933 R37 2.65074 0.00000 0.00002 -0.00001 0.00001 2.65075 R38 2.62049 -0.00000 -0.00002 0.00001 -0.00001 2.62047 R39 2.05056 -0.00000 0.00001 -0.00001 0.00000 2.05056 R40 2.64913 0.00000 -0.00000 -0.00000 -0.00000 2.64912 R41 2.05022 -0.00000 0.00001 -0.00001 0.00001 2.05022 R42 2.65024 0.00000 -0.00001 0.00000 -0.00001 2.65023 R43 2.70211 -0.00000 0.00002 -0.00000 0.00001 2.70212 R44 2.61892 -0.00000 -0.00001 0.00001 -0.00000 2.61892 R45 2.05049 -0.00000 0.00001 -0.00000 0.00001 2.05049 R46 2.04973 -0.00000 -0.00000 0.00000 -0.00000 2.04973 A1 1.55105 0.00000 0.00000 0.00002 0.00002 1.55107 A2 1.89999 -0.00000 0.00000 -0.00002 -0.00002 1.89997 A3 1.78698 0.00000 -0.00002 0.00002 -0.00001 1.78697 A4 1.78436 0.00000 -0.00002 0.00001 -0.00001 1.78435 A5 1.91663 -0.00000 -0.00001 0.00001 -0.00000 1.91663 A6 2.10848 0.00000 -0.00002 0.00001 -0.00000 2.10848 A7 2.24950 -0.00000 -0.00001 -0.00001 -0.00002 2.24948 A8 1.95619 0.00000 0.00000 0.00002 0.00002 1.95621 A9 2.01154 -0.00000 0.00003 -0.00002 0.00001 2.01155 A10 2.15068 0.00000 -0.00003 0.00001 -0.00002 2.15066 A11 2.12093 0.00000 -0.00000 0.00000 0.00000 2.12093 A12 1.92515 -0.00000 0.00002 -0.00001 0.00000 1.92515 A13 2.21921 0.00000 -0.00005 0.00002 -0.00003 2.21918 A14 2.13883 0.00000 0.00003 -0.00001 0.00002 2.13885 A15 1.93125 0.00000 -0.00000 0.00002 0.00002 1.93127 A16 1.88030 -0.00000 0.00004 -0.00002 0.00003 1.88033 A17 1.91762 -0.00000 -0.00003 0.00000 -0.00002 1.91760 A18 1.92830 -0.00000 -0.00005 0.00001 -0.00005 1.92825 A19 1.88913 -0.00000 0.00003 -0.00000 0.00002 1.88915 A20 1.91745 0.00000 0.00001 -0.00001 0.00000 1.91745 A21 1.82868 -0.00001 0.00012 -0.00005 0.00007 1.82875 A22 1.95267 -0.00001 0.00004 -0.00007 -0.00002 1.95265 A23 1.96031 0.00001 -0.00007 0.00005 -0.00002 1.96029 A24 1.90536 0.00001 -0.00012 0.00003 -0.00009 1.90527 A25 1.94953 0.00000 -0.00013 -0.00000 -0.00013 1.94939 A26 1.86809 -0.00000 0.00014 0.00004 0.00019 1.86828 A27 2.08522 -0.00001 -0.00000 -0.00003 -0.00004 2.08519 A28 2.12247 0.00001 -0.00005 0.00005 -0.00000 2.12247 A29 2.07054 0.00000 0.00004 -0.00000 0.00003 2.07057 A30 2.07665 0.00000 -0.00005 0.00002 -0.00003 2.07661 A31 2.13240 -0.00000 0.00005 -0.00002 0.00004 2.13244 A32 2.07210 0.00000 -0.00001 0.00000 -0.00001 2.07210 A33 2.06774 0.00000 -0.00002 0.00000 -0.00001 2.06772 A34 2.09127 0.00000 -0.00003 0.00002 -0.00001 2.09126 A35 2.12302 -0.00000 0.00004 -0.00002 0.00003 2.12305 A36 2.06522 0.00000 -0.00002 0.00001 -0.00001 2.06521 A37 2.06890 -0.00000 0.00005 -0.00002 0.00004 2.06894 A38 2.14776 0.00000 -0.00003 0.00001 -0.00002 2.14774 A39 2.10300 0.00000 0.00003 -0.00001 0.00002 2.10302 A40 2.05796 0.00001 0.00002 0.00001 0.00003 2.05799 A41 2.10045 -0.00000 0.00002 -0.00001 0.00001 2.10046 A42 2.12345 -0.00000 -0.00004 0.00000 -0.00004 2.12342 A43 2.22300 0.00001 -0.00006 0.00008 0.00002 2.22303 A44 2.04770 -0.00001 0.00005 -0.00004 0.00001 2.04771 A45 2.01248 -0.00000 0.00001 -0.00004 -0.00003 2.01245 A46 1.96735 -0.00001 0.00002 -0.00003 -0.00001 1.96734 A47 2.19508 0.00001 -0.00002 0.00005 0.00004 2.19511 A48 2.11937 -0.00000 0.00000 -0.00003 -0.00002 2.11934 A49 1.94934 -0.00000 -0.00001 0.00000 -0.00001 1.94933 A50 2.10256 -0.00000 -0.00002 -0.00001 -0.00003 2.10252 A51 2.23114 0.00000 0.00003 0.00001 0.00004 2.23118 A52 2.00077 -0.00000 -0.00001 -0.00001 -0.00003 2.00074 A53 2.09596 0.00000 -0.00003 0.00000 -0.00003 2.09593 A54 2.18635 0.00000 0.00004 0.00001 0.00005 2.18640 A55 2.12156 0.00000 0.00001 0.00001 0.00003 2.12158 A56 2.07957 -0.00000 0.00001 -0.00001 0.00000 2.07957 A57 2.08205 -0.00000 -0.00002 -0.00000 -0.00003 2.08202 A58 2.10447 0.00000 0.00001 0.00000 0.00001 2.10449 A59 2.10648 0.00000 0.00002 0.00001 0.00003 2.10652 A60 2.07215 -0.00000 -0.00003 -0.00001 -0.00004 2.07211 A61 2.08810 -0.00000 0.00001 -0.00000 0.00001 2.08811 A62 2.10215 0.00000 -0.00001 0.00000 -0.00001 2.10215 A63 2.09292 -0.00000 -0.00000 0.00000 -0.00000 2.09292 A64 2.09902 -0.00000 -0.00001 -0.00000 -0.00001 2.09901 A65 2.09110 0.00000 0.00001 -0.00000 0.00001 2.09111 A66 2.09306 0.00000 0.00000 0.00000 0.00001 2.09307 A67 2.08768 0.00000 0.00001 -0.00000 0.00001 2.08769 A68 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09258 A69 2.10293 -0.00000 -0.00001 -0.00000 -0.00001 2.10292 A70 2.10503 0.00000 0.00001 0.00001 0.00001 2.10504 A71 2.07802 -0.00000 0.00000 -0.00000 -0.00000 2.07802 A72 2.10014 0.00000 -0.00001 -0.00000 -0.00001 2.10013 A73 3.14115 0.00000 -0.00001 0.00001 -0.00000 3.14115 A74 3.14130 0.00000 -0.00005 -0.00007 -0.00012 3.14118 D1 -0.00705 0.00000 -0.00004 0.00009 0.00006 -0.00700 D2 3.07827 -0.00000 0.00006 0.00004 0.00010 3.07837 D3 -0.00013 -0.00000 0.00002 -0.00007 -0.00005 -0.00018 D4 3.12420 0.00000 0.00016 0.00000 0.00016 3.12436 D5 -2.87959 -0.00000 0.00006 0.00029 0.00035 -2.87923 D6 -0.81737 0.00000 0.00001 0.00026 0.00027 -0.81711 D7 1.28406 -0.00000 0.00018 0.00030 0.00048 1.28454 D8 0.00373 0.00001 -0.00026 0.00046 0.00020 0.00393 D9 3.13664 -0.00000 0.00002 -0.00003 -0.00001 3.13663 D10 -0.01146 -0.00000 0.00013 -0.00026 -0.00013 -0.01159 D11 3.12957 -0.00000 0.00008 -0.00011 -0.00004 3.12953 D12 -0.01225 0.00000 -0.00017 0.00026 0.00009 -0.01216 D13 -3.02545 0.00000 0.00010 0.00020 0.00029 -3.02515 D14 0.00526 -0.00001 0.00027 -0.00046 -0.00018 0.00508 D15 -3.12781 0.00000 -0.00000 0.00003 0.00003 -3.12778 D16 0.01573 0.00000 0.00003 0.00001 0.00003 0.01576 D17 -3.12533 -0.00000 0.00008 -0.00013 -0.00006 -3.12538 D18 3.01556 0.00000 -0.00027 0.00008 -0.00019 3.01537 D19 -0.12549 -0.00000 -0.00022 -0.00007 -0.00029 -0.12578 D20 1.74816 0.00000 -0.00025 0.00008 -0.00017 1.74799 D21 -0.36149 0.00000 -0.00021 0.00007 -0.00014 -0.36164 D22 -2.44997 0.00000 -0.00024 0.00009 -0.00015 -2.45012 D23 -1.23805 0.00000 0.00007 0.00000 0.00008 -1.23797 D24 2.93548 -0.00000 0.00011 -0.00001 0.00011 2.93559 D25 0.84700 -0.00000 0.00009 0.00001 0.00010 0.84710 D26 0.01253 -0.00000 0.00004 -0.00009 -0.00005 0.01248 D27 -3.07556 0.00000 -0.00005 -0.00005 -0.00009 -3.07565 D28 -0.01290 0.00000 -0.00003 0.00004 0.00001 -0.01289 D29 -3.13940 0.00000 -0.00011 0.00001 -0.00010 -3.13951 D30 1.20793 -0.00000 0.00004 -0.00006 -0.00003 1.20791 D31 -0.88614 0.00000 -0.00002 0.00003 0.00001 -0.88613 D32 -2.94864 0.00000 -0.00004 -0.00004 -0.00008 -2.94871 D33 -2.99434 -0.00000 0.00006 -0.00007 -0.00001 -2.99435 D34 1.19477 0.00000 0.00000 0.00002 0.00002 1.19480 D35 -0.86773 0.00000 -0.00002 -0.00005 -0.00006 -0.86779 D36 -0.89420 -0.00000 0.00006 -0.00008 -0.00002 -0.89422 D37 -2.98827 0.00000 -0.00000 0.00002 0.00002 -2.98826 D38 1.23242 0.00000 -0.00002 -0.00005 -0.00007 1.23235 D39 -0.08459 0.00000 -0.00023 0.00001 -0.00022 -0.08481 D40 -3.11789 0.00000 -0.00011 -0.00009 -0.00020 -3.11809 D41 1.93134 -0.00000 -0.00013 -0.00007 -0.00021 1.93113 D42 -1.10197 -0.00000 -0.00001 -0.00017 -0.00018 -1.10215 D43 -2.23898 0.00000 -0.00027 -0.00004 -0.00031 -2.23929 D44 1.01090 -0.00000 -0.00015 -0.00013 -0.00029 1.01062 D45 0.13193 0.00000 -0.00010 0.00015 0.00004 0.13197 D46 -3.00980 0.00000 -0.00014 0.00008 -0.00006 -3.00985 D47 -1.91694 0.00000 -0.00013 0.00018 0.00005 -1.91688 D48 1.22452 0.00000 -0.00016 0.00012 -0.00004 1.22448 D49 2.28159 -0.00000 0.00001 0.00012 0.00013 2.28172 D50 -0.86013 -0.00000 -0.00003 0.00006 0.00003 -0.86010 D51 -3.06320 -0.00000 0.00008 -0.00007 0.00001 -3.06319 D52 0.00895 -0.00000 -0.00007 -0.00000 -0.00007 0.00888 D53 -0.02667 0.00000 -0.00004 0.00003 -0.00001 -0.02669 D54 3.04548 0.00000 -0.00019 0.00010 -0.00009 3.04538 D55 0.02434 -0.00000 -0.00009 0.00008 -0.00002 0.02433 D56 3.11091 -0.00000 -0.00001 0.00003 0.00002 3.11093 D57 -3.00984 -0.00000 0.00003 -0.00002 0.00001 -3.00983 D58 0.07672 -0.00000 0.00012 -0.00007 0.00005 0.07677 D59 3.13777 -0.00000 0.00006 -0.00006 -0.00000 3.13776 D60 -0.05555 0.00000 -0.00001 0.00003 0.00002 -0.05553 D61 0.06319 -0.00000 0.00020 -0.00013 0.00007 0.06327 D62 -3.13012 0.00000 0.00013 -0.00003 0.00010 -3.13002 D63 -3.10530 -0.00000 -0.00008 0.00004 -0.00004 -3.10534 D64 0.08935 -0.00000 -0.00009 0.00003 -0.00006 0.08930 D65 0.08870 -0.00000 -0.00000 -0.00006 -0.00006 0.08864 D66 -2.99983 -0.00000 -0.00001 -0.00007 -0.00008 -2.99991 D67 -0.03864 0.00000 0.00008 0.00002 0.00010 -0.03855 D68 3.04733 0.00000 0.00009 0.00003 0.00012 3.04745 D69 3.04163 0.00000 -0.00005 -0.00001 -0.00005 3.04158 D70 -0.04361 0.00000 -0.00013 0.00004 -0.00009 -0.04370 D71 0.07052 0.00000 -0.00019 -0.00000 -0.00019 0.07033 D72 -3.13191 0.00000 -0.00008 -0.00006 -0.00014 -3.13205 D73 -3.07095 0.00000 -0.00015 0.00006 -0.00009 -3.07104 D74 0.00981 0.00000 -0.00005 0.00001 -0.00004 0.00977 D75 0.00741 -0.00000 -0.00000 0.00003 0.00003 0.00744 D76 3.13301 0.00000 0.00008 0.00007 0.00015 3.13317 D77 -3.11535 -0.00000 -0.00015 -0.00005 -0.00020 -3.11554 D78 0.01026 -0.00000 -0.00006 -0.00001 -0.00008 0.01018 D79 -2.97714 -0.00000 -0.00144 -0.00041 -0.00186 -2.97900 D80 0.16213 -0.00000 -0.00142 -0.00042 -0.00185 0.16028 D81 0.18125 -0.00000 -0.00154 -0.00045 -0.00198 0.17926 D82 -2.96267 -0.00000 -0.00152 -0.00046 -0.00197 -2.96464 D83 -3.13842 -0.00000 -0.00004 -0.00002 -0.00006 -3.13848 D84 0.01669 -0.00000 -0.00014 -0.00006 -0.00020 0.01649 D85 0.00550 -0.00000 -0.00006 -0.00001 -0.00007 0.00543 D86 -3.12258 -0.00000 -0.00016 -0.00004 -0.00021 -3.12278 D87 3.13867 0.00000 0.00005 0.00002 0.00007 3.13874 D88 -0.00079 0.00000 0.00000 0.00002 0.00002 -0.00076 D89 -0.00519 0.00000 0.00007 0.00001 0.00008 -0.00511 D90 3.13854 0.00000 0.00002 0.00001 0.00003 3.13857 D91 -0.00198 0.00000 0.00001 -0.00000 0.00001 -0.00197 D92 -3.13897 -0.00000 -0.00002 -0.00001 -0.00003 -3.13900 D93 3.12636 0.00000 0.00011 0.00003 0.00014 3.12650 D94 -0.01063 0.00000 0.00007 0.00003 0.00010 -0.01052 D95 -0.00190 0.00000 0.00003 0.00002 0.00005 -0.00186 D96 -3.14142 -0.00000 0.00003 0.00002 0.00004 -3.14138 D97 3.13510 0.00000 0.00007 0.00002 0.00009 3.13519 D98 -0.00442 0.00000 0.00007 0.00002 0.00009 -0.00433 D99 0.00221 -0.00000 -0.00003 -0.00001 -0.00004 0.00217 D100 -3.14116 0.00000 -0.00001 -0.00000 -0.00002 -3.14118 D101 -3.14146 0.00000 -0.00002 -0.00001 -0.00004 -3.14150 D102 -0.00164 0.00000 -0.00001 -0.00000 -0.00002 -0.00166 D103 0.00137 -0.00000 -0.00002 0.00000 -0.00002 0.00135 D104 3.14080 0.00000 0.00002 0.00000 0.00002 3.14082 D105 -3.13844 -0.00000 -0.00003 -0.00001 -0.00005 -3.13848 D106 0.00099 -0.00000 0.00001 -0.00001 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.007732 0.000006 NO RMS Displacement 0.001281 0.000004 NO Predicted change in Energy=-1.528284D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180923 5.328544 7.763024 2 9 0 -0.088082 7.409065 1.279433 3 9 0 2.991356 10.136457 4.855884 4 8 0 2.688705 5.903848 5.076954 5 1 0 1.738377 5.734141 5.022347 6 7 0 4.831688 6.198637 1.547133 7 7 0 4.814967 8.209723 2.585210 8 7 0 4.679838 7.208407 3.482783 9 7 0 1.873680 7.710475 8.780667 10 7 0 -0.074965 9.163429 15.980872 11 6 0 4.905581 7.552199 1.444054 12 6 0 4.680386 6.021497 2.846213 13 6 0 4.403957 7.491151 4.865929 14 6 0 2.898753 7.296374 5.173587 15 6 0 2.053357 8.087553 4.122450 16 6 0 1.301740 7.386115 3.176250 17 6 0 0.630207 8.096267 2.189557 18 6 0 0.635015 9.495101 2.159910 19 6 0 1.415576 10.167037 3.078907 20 6 0 2.127406 9.477251 4.020871 21 6 0 2.541113 7.825754 6.502804 22 6 0 2.188859 7.101886 7.628039 23 6 0 1.758935 5.487796 9.391230 24 6 0 1.642026 6.832988 9.766812 25 6 0 1.278779 7.311043 11.108071 26 6 0 1.217809 6.440862 12.205604 27 6 0 0.869113 6.913240 13.461865 28 6 0 0.577605 8.273512 13.634729 29 6 0 0.639920 9.153804 12.544756 30 6 0 0.989142 8.670944 11.293543 31 6 0 0.217886 8.764610 14.928578 32 1 0 5.037622 8.068429 0.503062 33 1 0 4.569114 5.082702 3.367629 34 1 0 1.275610 6.303278 3.147608 35 1 0 -0.014662 10.003130 1.447264 36 1 0 2.550818 8.903003 6.628798 37 1 0 1.597578 4.610932 10.004511 38 1 0 1.454275 5.387994 12.091519 39 1 0 0.824944 6.238349 14.310186 40 1 0 0.413461 10.205620 12.685416 41 1 0 1.040208 9.341369 10.442408 42 1 0 4.702155 8.519109 5.059868 43 1 0 4.974221 6.812377 5.504666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177318 0.000000 3 F 5.676644 5.450928 0.000000 4 O 2.793526 4.939371 4.249171 0.000000 5 H 2.805650 4.488955 4.580181 0.966905 0.000000 6 N 6.813290 5.073553 5.462699 4.139917 4.675622 7 N 6.484531 5.136730 3.491965 4.005851 4.640426 8 N 5.300842 5.256241 3.648267 2.864938 3.632618 9 N 2.608368 7.759372 4.747474 4.200673 4.248432 10 N 9.344966 14.805751 11.580780 11.711455 11.624866 11 C 7.231721 4.998425 4.688628 4.563942 5.112797 12 C 5.559005 5.207536 4.881034 2.992799 3.670634 13 C 4.244044 5.748748 2.998864 2.346519 3.196383 14 C 3.330588 4.909004 2.859297 1.411591 1.951902 15 C 4.569703 3.623376 2.369763 2.466437 2.539208 16 C 5.103436 2.351605 3.638730 2.780911 2.515501 17 C 6.413155 1.347779 4.104474 4.169075 3.851283 18 C 7.151567 2.376900 3.637576 5.062004 4.853429 19 C 6.777737 3.620151 2.375220 4.877277 4.850951 20 C 5.587338 4.086717 1.370478 3.768233 3.894249 21 C 2.820274 5.862584 2.873050 2.397614 2.685327 22 C 1.778489 6.751563 4.187776 2.862372 2.977128 23 C 1.689523 8.538383 6.610467 4.432893 4.375871 24 C 2.562992 8.681056 6.070487 4.894242 4.871007 25 C 3.991679 9.923711 7.071473 6.351571 6.303483 26 C 4.679888 11.046446 8.415538 7.298600 7.236687 27 C 6.058786 12.230032 9.431646 8.639242 8.565708 28 C 6.761685 12.403376 9.293271 9.127298 9.053670 29 C 6.314448 11.422854 8.100222 8.398082 8.335907 30 C 5.005651 10.150622 6.899278 7.013651 6.965204 31 C 8.185672 13.719703 10.537232 10.551938 10.470389 32 H 8.268903 5.225931 5.235552 5.578827 6.062825 33 H 5.008332 5.609100 5.499515 2.670583 3.342983 34 H 4.803308 2.563688 4.533791 2.424615 2.013136 35 H 8.158504 2.600525 4.546716 6.106305 5.837691 36 H 3.768295 6.149093 2.204247 3.379669 3.644508 37 H 2.424772 9.316543 7.680000 5.209894 5.109147 38 H 4.389467 11.106970 8.790047 7.141011 7.083342 39 H 6.747722 13.115056 10.453344 9.425394 9.346258 40 H 7.151205 11.754519 8.243294 9.031648 8.970628 41 H 4.958134 9.432229 5.970627 6.581959 6.548023 42 H 4.882966 6.202439 2.363103 3.300585 4.067116 43 H 3.886445 6.620841 3.924561 2.496387 3.444694 6 7 8 9 10 6 N 0.000000 7 N 2.263261 0.000000 8 N 2.188477 1.351492 0.000000 9 N 7.959867 6.876344 6.016159 0.000000 10 N 15.530553 14.292123 13.514160 7.599425 0.000000 11 C 1.359491 1.320146 2.079800 7.939985 15.450598 12 C 1.319803 2.207842 1.346839 6.778495 14.317974 13 C 3.587193 2.426305 1.438454 4.666431 12.099554 14 C 4.253520 3.347503 2.457401 3.772702 11.363376 15 C 4.233129 3.162993 2.842617 4.676907 12.095844 16 C 4.065053 3.656559 3.396629 5.642855 13.000482 17 C 4.654692 4.204954 4.342838 6.718467 13.850505 18 C 5.371613 4.393754 4.831102 6.968042 13.843161 19 C 5.455671 3.953565 4.424027 6.225321 13.026498 20 C 4.917503 3.300112 3.457181 5.083457 12.165137 21 C 5.696746 4.545920 3.751772 2.376429 9.923055 22 C 6.691623 5.792570 4.837300 1.340996 8.896330 23 C 8.454405 7.941670 6.811896 2.307868 7.765105 24 C 8.839653 7.971096 6.989869 1.340198 6.855185 25 C 10.260222 9.270999 8.350016 2.435213 5.385921 26 C 11.257078 10.422111 9.416071 3.711102 4.830765 27 C 12.576704 11.642691 10.686011 4.853695 3.507140 28 C 12.981229 11.834323 11.001127 5.055566 2.592718 29 C 12.134728 10.840427 10.110631 4.215890 3.509708 30 C 10.764291 9.522853 8.761748 2.831864 4.831762 31 C 14.385217 13.183315 12.382932 6.453655 1.162816 32 H 2.151421 2.098781 3.121920 8.868901 16.337080 33 H 2.151386 3.232783 2.131700 6.593294 14.046840 34 H 3.901046 4.059295 3.538413 5.836886 13.217307 35 H 6.162082 5.276036 5.830278 7.912074 14.557971 36 H 6.191872 4.685895 4.159542 2.551701 9.717194 37 H 9.192797 8.851492 7.666821 3.343829 7.696722 38 H 11.101718 10.470259 9.371686 4.065902 5.632012 39 H 13.377260 12.541199 11.534031 5.817438 3.486707 40 H 12.634793 11.196921 10.577038 4.858504 3.490666 41 H 10.167498 8.790051 8.138355 2.473030 5.652421 42 H 4.211968 2.496474 2.050765 4.743258 11.937518 43 H 4.007375 3.240550 2.081229 4.599143 11.864764 11 12 13 14 15 11 C 0.000000 12 C 2.088015 0.000000 13 C 3.458986 2.513075 0.000000 14 C 4.242902 3.196279 1.548621 0.000000 15 C 3.949125 3.577520 2.536488 1.563825 0.000000 16 C 4.001969 3.658737 3.534090 2.558879 1.397225 17 C 4.373855 4.597806 4.665868 3.832828 2.400315 18 C 4.746056 5.376054 5.054035 4.363618 2.800794 19 C 4.657280 5.281915 4.391382 3.850741 2.412467 20 C 4.250185 4.454186 3.137101 2.584561 1.395372 21 C 5.590751 4.604616 2.502300 1.474777 2.443876 22 C 6.769418 5.499164 3.561942 2.562442 3.644043 23 C 8.793221 7.187278 5.611409 4.728493 5.882641 24 C 8.968632 7.601635 5.663929 4.784538 5.796719 25 C 10.324973 9.027301 6.983088 6.151637 7.071198 26 C 11.430035 9.988169 8.070035 7.280572 8.291388 27 C 12.693664 11.314286 9.312315 8.541767 9.487155 28 C 12.956243 11.759952 9.599214 8.827993 9.627870 29 C 11.999441 10.963505 8.711875 7.930101 8.606389 30 C 10.658448 9.591780 7.373404 6.556669 7.273065 31 C 14.327484 13.168984 10.972775 10.222652 10.981792 32 H 1.081385 3.131757 4.446278 5.194674 4.691074 33 H 3.148296 1.079627 2.841268 3.309371 3.990980 34 H 4.199832 3.429685 3.761678 2.779465 2.176889 35 H 5.496896 6.312998 6.125480 5.449771 3.886227 36 H 5.852448 5.210191 2.921499 2.195439 2.682202 37 H 9.637186 7.920520 6.525062 5.678246 6.847866 38 H 11.400167 9.812482 8.082886 7.320260 8.435199 39 H 13.561532 12.096865 10.177074 9.428549 10.426817 40 H 12.393063 11.511883 9.188949 8.430182 8.972171 41 H 9.955532 9.053984 6.770172 5.949510 6.522300 42 H 3.748388 3.337485 1.087765 2.181804 2.842731 43 H 4.128028 2.789122 1.092667 2.156718 3.473909 16 17 18 19 20 16 C 0.000000 17 C 1.388826 0.000000 18 C 2.434192 1.399156 0.000000 19 C 2.784952 2.386595 1.380336 0.000000 20 C 2.401658 2.739057 2.385524 1.367407 0.000000 21 C 3.577051 4.725341 5.027988 4.297850 3.009750 22 C 4.548207 5.744152 6.167848 5.539650 4.319467 23 C 6.514493 7.742238 8.343481 7.865025 6.700170 24 C 6.622481 7.748191 8.121939 7.476312 6.343782 25 C 7.932210 8.976476 9.233317 8.523080 7.459292 26 C 9.079085 10.168916 10.515893 9.860025 8.777066 27 C 10.305564 11.336735 11.595473 10.894569 9.863560 28 C 10.521009 11.446666 11.539803 10.756999 9.812092 29 C 9.556758 10.409065 10.390454 9.551470 8.658744 30 C 8.224290 9.129165 9.177576 8.360645 7.405237 31 C 11.882433 12.763203 12.796347 11.992330 11.096495 32 H 4.644168 4.719147 4.915636 4.915114 4.777983 33 H 4.002258 5.097492 6.033654 5.989877 5.069589 34 H 1.083531 2.132890 3.402006 3.866903 3.400331 35 H 3.401628 2.145456 1.089972 2.175938 3.389463 36 H 3.972560 4.903717 4.898147 3.935516 2.703761 37 H 7.376605 8.611439 9.290823 8.880733 7.730830 38 H 9.137712 10.298674 10.778515 10.201369 9.072513 39 H 11.203090 12.263745 12.580609 11.913231 10.865399 40 H 9.958057 10.707914 10.551787 9.658714 8.862419 41 H 7.529175 8.356312 8.293829 7.419150 6.514338 42 H 4.049014 4.999825 5.089592 4.176300 2.937156 43 H 4.386093 5.613269 6.100255 5.459122 4.172237 21 22 23 24 25 21 C 0.000000 22 C 1.383553 0.000000 23 C 3.797479 2.428778 0.000000 24 C 3.528128 2.223890 1.401525 0.000000 25 C 4.802801 3.603140 2.549966 1.469510 0.000000 26 C 6.015894 4.725886 3.020241 2.506278 1.401967 27 C 7.215039 5.984216 4.403833 3.775877 2.422069 28 C 7.410817 6.328442 5.211818 4.262497 2.793205 29 C 6.471741 5.548305 4.963520 3.755978 2.422389 30 C 5.106284 4.163795 3.787322 2.476943 1.402718 31 C 8.790478 7.742562 6.616235 5.692378 4.223106 32 H 6.502950 7.734012 9.818807 9.943513 11.276913 33 H 4.633189 5.281459 6.659202 7.251268 8.700934 34 H 3.895738 4.641773 6.315174 6.650468 8.024000 35 H 6.068892 7.174588 9.308087 9.055899 10.111950 36 H 1.084636 2.091296 4.463379 3.867557 4.921007 37 H 4.846368 3.493148 1.082146 2.235175 2.934294 38 H 6.193353 4.837323 2.719253 2.743632 2.167046 39 H 8.149865 6.874376 5.062785 4.654402 3.407371 40 H 6.958115 6.193728 5.909300 4.626258 3.408132 41 H 4.479987 3.775627 4.058518 2.666569 2.149941 42 H 2.689406 3.862729 6.050792 5.861971 7.054054 43 H 2.818374 3.514366 5.215166 5.410161 6.730759 26 27 28 29 30 26 C 0.000000 27 C 1.386694 0.000000 28 C 2.410575 1.401856 0.000000 29 C 2.794465 2.431819 1.402440 0.000000 30 C 2.420209 2.793841 2.410076 1.385873 0.000000 31 C 3.716751 2.450085 1.429902 2.451977 3.717134 32 H 12.417304 13.661680 13.869914 12.865466 11.540697 33 H 9.549117 10.905708 11.468512 10.781098 9.408070 34 H 9.059225 10.340270 10.693398 9.840528 8.487883 35 H 11.399589 12.437006 12.323826 11.149178 9.986569 36 H 6.240178 7.312872 7.305676 6.221976 4.924686 37 H 2.887504 4.217177 5.256741 5.292224 4.302963 38 H 1.085109 2.132285 3.387664 3.879423 3.410407 39 H 2.150493 1.084932 2.158543 3.413335 3.878739 40 H 3.879510 3.413247 2.158976 1.085074 2.150337 41 H 3.399021 3.878428 3.397828 2.148319 1.084670 42 H 8.217135 9.373610 9.518428 8.539796 7.257287 43 H 7.690984 8.954279 9.357515 8.592515 7.269541 31 32 33 34 35 31 C 0.000000 32 H 15.225309 0.000000 33 H 12.889731 4.164110 0.000000 34 H 12.081730 4.925658 3.519287 0.000000 35 H 13.540083 5.491827 6.993528 4.271403 0.000000 36 H 8.622533 6.663734 5.413265 4.528069 5.885599 37 H 6.588098 10.680155 7.287029 7.069994 10.242148 38 H 4.580295 12.422457 9.268316 8.992397 11.694333 39 H 2.670754 14.551032 11.622989 11.171860 13.428823 40 H 2.673300 13.204553 11.416431 10.341246 11.248127 41 H 4.597236 10.788434 8.980085 7.905664 9.080931 42 H 10.842526 4.591311 3.832788 4.506423 6.123855 43 H 10.735179 5.157299 2.778994 4.415272 7.178606 36 37 38 39 40 36 H 0.000000 37 H 5.543102 0.000000 38 H 6.587793 2.231583 0.000000 39 H 8.311603 4.667364 2.457975 0.000000 40 H 6.553452 6.315847 4.964426 4.306789 0.000000 41 H 4.125255 4.783247 4.303509 4.963343 2.484115 42 H 2.690198 7.025790 8.354442 10.286058 8.909893 43 H 3.392238 6.041248 7.602994 9.751061 9.158483 41 42 43 41 H 0.000000 42 H 6.561836 0.000000 43 H 6.800997 1.784600 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397317 0.0578630 0.0550205 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6471257876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.6023040066 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.001594 -0.000945 0.000502 Rot= 1.000000 0.000016 -0.000006 -0.000062 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 4.22D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1898 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2663 2481. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532472 A.U. after 8 cycles NFock= 8 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 -0.000002896 -0.000012704 -0.000003295 2 9 0.000000196 -0.000000450 -0.000000772 3 9 0.000010623 0.000014858 0.000012238 4 8 -0.000012655 -0.000008104 -0.000012600 5 1 0.000019453 0.000003131 0.000006469 6 7 -0.000014346 0.000002797 0.000006907 7 7 -0.000013533 -0.000002792 -0.000005975 8 7 -0.000005585 -0.000000196 0.000003018 9 7 -0.000001468 -0.000000568 -0.000006610 10 7 0.000003347 0.000003610 0.000009835 11 6 0.000021186 0.000007037 -0.000008447 12 6 0.000006430 -0.000004585 -0.000000821 13 6 0.000002516 -0.000008070 0.000000979 14 6 0.000018087 0.000004441 0.000000383 15 6 0.000001067 0.000004859 0.000006172 16 6 -0.000000789 0.000006814 -0.000004909 17 6 -0.000007390 -0.000015911 -0.000002034 18 6 -0.000004043 0.000011601 -0.000000131 19 6 0.000013959 0.000001200 0.000009040 20 6 -0.000028949 -0.000011553 -0.000018641 21 6 -0.000007384 0.000013574 -0.000002332 22 6 -0.000001075 0.000009358 0.000006652 23 6 0.000007596 0.000004301 0.000005710 24 6 -0.000004326 -0.000003232 -0.000000264 25 6 -0.000000241 -0.000003703 0.000002938 26 6 0.000000554 -0.000002521 -0.000004635 27 6 0.000000733 -0.000004374 0.000006504 28 6 0.000002451 0.000004682 0.000010289 29 6 -0.000000093 0.000002881 -0.000001650 30 6 0.000003326 -0.000000541 0.000000659 31 6 -0.000004809 -0.000009920 -0.000016962 32 1 -0.000001299 0.000002600 0.000000824 33 1 -0.000000608 0.000002970 0.000001078 34 1 0.000000704 0.000001997 0.000005987 35 1 -0.000000264 -0.000004589 0.000000596 36 1 -0.000000449 -0.000002610 -0.000001688 37 1 0.000001843 0.000000087 -0.000001815 38 1 -0.000000674 0.000002346 0.000001033 39 1 0.000001431 0.000001343 -0.000002044 40 1 0.000001181 -0.000002879 0.000000029 41 1 -0.000000176 -0.000001707 0.000000069 42 1 0.000000238 -0.000006425 -0.000003492 43 1 -0.000003866 0.000000948 0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028949 RMS 0.000007267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021620 RMS 0.000004516 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= -1.31D-08 DEPred=-1.53D-08 R= 8.59D-01 Trust test= 8.59D-01 RLast= 4.06D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00097 0.00540 0.00833 0.00988 0.01187 Eigenvalues --- 0.01291 0.01519 0.01579 0.01744 0.01793 Eigenvalues --- 0.01821 0.01834 0.02017 0.02054 0.02062 Eigenvalues --- 0.02070 0.02112 0.02123 0.02130 0.02147 Eigenvalues --- 0.02165 0.02167 0.02187 0.02196 0.02200 Eigenvalues --- 0.02240 0.02272 0.02308 0.02370 0.02453 Eigenvalues --- 0.02501 0.02505 0.02585 0.03620 0.05445 Eigenvalues --- 0.05518 0.05928 0.06470 0.06660 0.07801 Eigenvalues --- 0.07975 0.08358 0.09244 0.12759 0.13159 Eigenvalues --- 0.15748 0.15836 0.15945 0.15999 0.16000 Eigenvalues --- 0.16002 0.16006 0.16010 0.16110 0.16226 Eigenvalues --- 0.16352 0.17660 0.21901 0.22066 0.22403 Eigenvalues --- 0.22877 0.23136 0.23575 0.23683 0.23874 Eigenvalues --- 0.24043 0.24435 0.24796 0.24920 0.24978 Eigenvalues --- 0.25001 0.25295 0.25737 0.25903 0.27032 Eigenvalues --- 0.28199 0.28592 0.32275 0.33317 0.34317 Eigenvalues --- 0.34401 0.34901 0.35017 0.35252 0.35290 Eigenvalues --- 0.35309 0.35381 0.35522 0.35628 0.35737 Eigenvalues --- 0.35896 0.35972 0.36273 0.37402 0.39894 Eigenvalues --- 0.40469 0.41182 0.41675 0.41742 0.42369 Eigenvalues --- 0.43490 0.44329 0.44487 0.45365 0.45590 Eigenvalues --- 0.46429 0.46597 0.46670 0.47529 0.48128 Eigenvalues --- 0.49124 0.50856 0.51483 0.52223 0.52937 Eigenvalues --- 0.53894 0.54190 0.55869 0.56417 0.60030 Eigenvalues --- 0.66077 0.67679 1.27021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.03787352D-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: 1.46095 -0.46095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061016 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36086 0.00001 -0.00003 0.00002 -0.00001 3.36085 R2 3.19274 0.00000 -0.00000 -0.00001 -0.00001 3.19273 R3 2.54693 0.00000 0.00001 0.00000 0.00001 2.54694 R4 2.58983 0.00002 -0.00002 0.00002 0.00000 2.58983 R5 1.82719 -0.00002 0.00001 -0.00002 -0.00001 1.82718 R6 2.66752 0.00000 -0.00002 0.00000 -0.00002 2.66750 R7 2.56907 0.00000 -0.00000 0.00001 0.00000 2.56907 R8 2.49407 -0.00000 -0.00000 0.00000 0.00000 2.49407 R9 2.55395 0.00000 -0.00000 0.00001 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54516 -0.00000 0.00000 -0.00001 -0.00000 2.54516 R12 2.71828 -0.00000 -0.00000 -0.00000 -0.00001 2.71828 R13 2.53411 -0.00000 0.00000 -0.00000 0.00000 2.53412 R14 2.53261 0.00001 -0.00001 0.00001 -0.00000 2.53261 R15 2.19740 0.00001 -0.00000 0.00000 0.00000 2.19741 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R18 2.92647 -0.00001 0.00003 -0.00002 0.00001 2.92648 R19 2.05558 -0.00001 0.00001 -0.00001 -0.00000 2.05558 R20 2.06484 -0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95520 0.00000 0.00001 0.00001 0.00002 2.95522 R22 2.78692 0.00001 -0.00001 -0.00000 -0.00001 2.78692 R23 2.64037 -0.00000 -0.00000 0.00000 -0.00000 2.64037 R24 2.63687 0.00000 -0.00001 -0.00000 -0.00001 2.63686 R25 2.62450 -0.00000 0.00000 -0.00000 0.00000 2.62450 R26 2.04758 -0.00000 0.00000 -0.00001 -0.00000 2.04757 R27 2.64402 0.00001 -0.00001 0.00001 -0.00001 2.64402 R28 2.60846 0.00001 -0.00000 0.00001 0.00001 2.60846 R29 2.05975 -0.00000 0.00000 -0.00000 -0.00000 2.05975 R30 2.58402 -0.00001 0.00001 -0.00000 0.00001 2.58403 R31 2.61454 0.00001 -0.00000 0.00000 0.00000 2.61454 R32 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R33 2.64850 -0.00000 0.00001 -0.00000 0.00001 2.64850 R34 2.04496 -0.00000 -0.00000 -0.00000 -0.00000 2.04496 R35 2.77697 0.00000 0.00001 -0.00000 0.00000 2.77698 R36 2.64933 0.00000 0.00001 -0.00000 0.00000 2.64934 R37 2.65075 -0.00000 0.00000 -0.00000 -0.00000 2.65075 R38 2.62047 0.00000 -0.00001 0.00001 0.00000 2.62047 R39 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R40 2.64912 0.00000 -0.00000 0.00000 0.00000 2.64912 R41 2.05022 -0.00000 0.00000 -0.00001 -0.00000 2.05022 R42 2.65023 0.00000 -0.00000 0.00000 -0.00000 2.65023 R43 2.70212 -0.00001 0.00001 -0.00001 -0.00000 2.70212 R44 2.61892 0.00000 -0.00000 0.00000 0.00000 2.61892 R45 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R46 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 A1 1.55107 -0.00000 0.00001 -0.00001 0.00000 1.55107 A2 1.89997 0.00000 -0.00001 0.00000 -0.00000 1.89997 A3 1.78697 0.00001 -0.00000 0.00002 0.00001 1.78698 A4 1.78435 0.00000 -0.00000 0.00001 0.00001 1.78436 A5 1.91663 -0.00000 -0.00000 0.00001 0.00000 1.91664 A6 2.10848 0.00000 -0.00000 0.00001 0.00001 2.10848 A7 2.24948 -0.00000 -0.00001 -0.00001 -0.00002 2.24946 A8 1.95621 0.00000 0.00001 -0.00001 0.00000 1.95621 A9 2.01155 -0.00001 0.00001 -0.00002 -0.00001 2.01154 A10 2.15066 0.00001 -0.00001 0.00002 0.00001 2.15067 A11 2.12093 0.00000 0.00000 0.00000 0.00000 2.12094 A12 1.92515 -0.00000 0.00000 -0.00001 -0.00001 1.92514 A13 2.21918 0.00000 -0.00001 0.00002 0.00001 2.21919 A14 2.13885 -0.00000 0.00001 -0.00001 0.00000 2.13885 A15 1.93127 0.00000 0.00001 -0.00001 -0.00000 1.93127 A16 1.88033 -0.00000 0.00001 -0.00001 0.00000 1.88033 A17 1.91760 0.00000 -0.00001 0.00001 -0.00000 1.91759 A18 1.92825 0.00000 -0.00002 0.00002 0.00000 1.92825 A19 1.88915 -0.00000 0.00001 -0.00002 -0.00001 1.88915 A20 1.91745 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82875 -0.00001 0.00003 -0.00005 -0.00002 1.82874 A22 1.95265 0.00000 -0.00001 0.00002 0.00001 1.95266 A23 1.96029 0.00000 -0.00001 -0.00000 -0.00001 1.96028 A24 1.90527 0.00001 -0.00004 0.00004 -0.00001 1.90526 A25 1.94939 0.00001 -0.00006 0.00004 -0.00002 1.94937 A26 1.86828 -0.00001 0.00009 -0.00004 0.00004 1.86832 A27 2.08519 -0.00001 -0.00002 -0.00000 -0.00002 2.08517 A28 2.12247 0.00002 -0.00000 0.00001 0.00001 2.12248 A29 2.07057 -0.00000 0.00002 -0.00001 0.00000 2.07058 A30 2.07661 0.00001 -0.00001 0.00002 0.00000 2.07662 A31 2.13244 -0.00001 0.00002 -0.00002 -0.00001 2.13243 A32 2.07210 0.00000 -0.00000 0.00001 0.00000 2.07210 A33 2.06772 0.00000 -0.00001 0.00001 0.00000 2.06773 A34 2.09126 0.00000 -0.00001 0.00001 0.00000 2.09126 A35 2.12305 -0.00001 0.00001 -0.00001 -0.00000 2.12305 A36 2.06521 0.00000 -0.00001 0.00001 0.00000 2.06521 A37 2.06894 -0.00000 0.00002 -0.00002 -0.00000 2.06893 A38 2.14774 0.00000 -0.00001 0.00001 0.00000 2.14774 A39 2.10302 -0.00000 0.00001 -0.00001 -0.00000 2.10301 A40 2.05799 0.00000 0.00001 -0.00001 0.00001 2.05800 A41 2.10046 -0.00001 0.00000 -0.00001 -0.00001 2.10045 A42 2.12342 0.00000 -0.00002 0.00002 -0.00000 2.12341 A43 2.22303 -0.00001 0.00001 -0.00003 -0.00002 2.22300 A44 2.04771 0.00000 0.00000 0.00001 0.00001 2.04772 A45 2.01245 0.00001 -0.00001 0.00002 0.00001 2.01246 A46 1.96734 -0.00000 -0.00000 0.00001 0.00000 1.96734 A47 2.19511 -0.00001 0.00002 -0.00002 -0.00000 2.19511 A48 2.11934 0.00001 -0.00001 0.00002 0.00000 2.11935 A49 1.94933 0.00000 -0.00000 0.00001 0.00001 1.94934 A50 2.10252 -0.00000 -0.00001 -0.00001 -0.00003 2.10250 A51 2.23118 0.00000 0.00002 0.00000 0.00002 2.23120 A52 2.00074 -0.00000 -0.00001 0.00000 -0.00001 2.00073 A53 2.09593 0.00000 -0.00001 0.00000 -0.00001 2.09592 A54 2.18640 -0.00000 0.00002 -0.00000 0.00002 2.18642 A55 2.12158 0.00000 0.00001 0.00001 0.00002 2.12160 A56 2.07957 -0.00000 0.00000 -0.00001 -0.00001 2.07956 A57 2.08202 -0.00000 -0.00001 0.00000 -0.00001 2.08201 A58 2.10449 0.00000 0.00001 -0.00000 0.00000 2.10449 A59 2.10652 0.00000 0.00001 0.00000 0.00002 2.10653 A60 2.07211 -0.00000 -0.00002 -0.00000 -0.00002 2.07208 A61 2.08811 -0.00000 0.00000 -0.00000 0.00000 2.08811 A62 2.10215 0.00000 -0.00000 0.00000 -0.00000 2.10214 A63 2.09292 0.00000 -0.00000 0.00000 -0.00000 2.09292 A64 2.09901 -0.00000 -0.00001 0.00000 -0.00001 2.09900 A65 2.09111 -0.00000 0.00000 -0.00000 0.00000 2.09111 A66 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A67 2.08769 0.00000 0.00000 -0.00000 0.00000 2.08769 A68 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A69 2.10292 -0.00000 -0.00000 0.00000 -0.00000 2.10292 A70 2.10504 0.00000 0.00001 0.00000 0.00001 2.10504 A71 2.07802 -0.00000 -0.00000 -0.00000 -0.00000 2.07801 A72 2.10013 0.00000 -0.00000 0.00000 -0.00000 2.10013 A73 3.14115 0.00000 -0.00000 0.00001 0.00001 3.14115 A74 3.14118 0.00001 -0.00005 0.00015 0.00010 3.14128 D1 -0.00700 -0.00000 0.00003 -0.00005 -0.00002 -0.00702 D2 3.07837 -0.00000 0.00005 -0.00004 0.00001 3.07838 D3 -0.00018 0.00000 -0.00002 0.00006 0.00004 -0.00014 D4 3.12436 0.00000 0.00008 0.00002 0.00009 3.12446 D5 -2.87923 -0.00000 0.00016 -0.00020 -0.00003 -2.87927 D6 -0.81711 0.00000 0.00012 -0.00017 -0.00005 -0.81716 D7 1.28454 -0.00001 0.00022 -0.00021 0.00001 1.28454 D8 0.00393 -0.00001 0.00009 -0.00021 -0.00012 0.00381 D9 3.13663 0.00000 -0.00001 -0.00000 -0.00001 3.13662 D10 -0.01159 0.00001 -0.00006 0.00014 0.00007 -0.01152 D11 3.12953 0.00000 -0.00002 0.00007 0.00005 3.12958 D12 -0.01216 -0.00000 0.00004 -0.00010 -0.00006 -0.01222 D13 -3.02515 -0.00001 0.00014 -0.00015 -0.00001 -3.02517 D14 0.00508 0.00001 -0.00008 0.00019 0.00011 0.00519 D15 -3.12778 -0.00000 0.00001 -0.00001 0.00000 -3.12778 D16 0.01576 -0.00000 0.00002 -0.00003 -0.00001 0.01575 D17 -3.12538 0.00000 -0.00003 0.00004 0.00001 -3.12537 D18 3.01537 0.00000 -0.00009 0.00003 -0.00006 3.01531 D19 -0.12578 0.00000 -0.00013 0.00010 -0.00004 -0.12581 D20 1.74799 0.00000 -0.00008 0.00006 -0.00002 1.74797 D21 -0.36164 -0.00000 -0.00007 0.00004 -0.00003 -0.36166 D22 -2.45012 -0.00000 -0.00007 0.00004 -0.00003 -2.45015 D23 -1.23797 0.00000 0.00004 -0.00000 0.00003 -1.23794 D24 2.93559 -0.00000 0.00005 -0.00002 0.00003 2.93561 D25 0.84710 -0.00000 0.00005 -0.00003 0.00002 0.84713 D26 0.01248 0.00000 -0.00002 0.00002 -0.00000 0.01248 D27 -3.07565 0.00000 -0.00004 0.00001 -0.00003 -3.07568 D28 -0.01289 0.00000 0.00001 0.00002 0.00003 -0.01286 D29 -3.13951 -0.00000 -0.00005 -0.00000 -0.00005 -3.13956 D30 1.20791 -0.00000 -0.00001 -0.00004 -0.00006 1.20785 D31 -0.88613 -0.00000 0.00000 -0.00006 -0.00006 -0.88619 D32 -2.94871 0.00000 -0.00004 -0.00006 -0.00009 -2.94881 D33 -2.99435 -0.00000 -0.00001 -0.00004 -0.00005 -2.99440 D34 1.19480 -0.00000 0.00001 -0.00006 -0.00005 1.19475 D35 -0.86779 0.00000 -0.00003 -0.00006 -0.00009 -0.86788 D36 -0.89422 -0.00000 -0.00001 -0.00004 -0.00005 -0.89427 D37 -2.98826 -0.00000 0.00001 -0.00006 -0.00005 -2.98830 D38 1.23235 0.00000 -0.00003 -0.00005 -0.00008 1.23226 D39 -0.08481 0.00000 -0.00010 0.00006 -0.00004 -0.08485 D40 -3.11809 0.00000 -0.00009 0.00005 -0.00004 -3.11813 D41 1.93113 -0.00001 -0.00010 0.00003 -0.00006 1.93107 D42 -1.10215 -0.00001 -0.00008 0.00003 -0.00006 -1.10221 D43 -2.23929 0.00001 -0.00014 0.00008 -0.00007 -2.23936 D44 1.01062 0.00000 -0.00013 0.00007 -0.00006 1.01056 D45 0.13197 -0.00000 0.00002 -0.00007 -0.00005 0.13192 D46 -3.00985 -0.00000 -0.00003 -0.00003 -0.00006 -3.00991 D47 -1.91688 0.00001 0.00003 -0.00003 -0.00001 -1.91689 D48 1.22448 0.00001 -0.00002 0.00001 -0.00001 1.22447 D49 2.28172 -0.00001 0.00006 -0.00007 -0.00001 2.28171 D50 -0.86010 -0.00001 0.00001 -0.00003 -0.00002 -0.86012 D51 -3.06319 -0.00000 0.00001 -0.00001 -0.00000 -3.06319 D52 0.00888 0.00000 -0.00003 0.00003 0.00000 0.00888 D53 -0.02669 0.00000 -0.00001 -0.00000 -0.00001 -0.02669 D54 3.04538 0.00000 -0.00004 0.00004 -0.00000 3.04538 D55 0.02433 -0.00000 -0.00001 0.00004 0.00003 0.02435 D56 3.11093 -0.00000 0.00001 -0.00006 -0.00005 3.11088 D57 -3.00983 -0.00000 0.00001 0.00003 0.00003 -3.00980 D58 0.07677 -0.00000 0.00002 -0.00006 -0.00004 0.07673 D59 3.13776 -0.00000 -0.00000 -0.00004 -0.00004 3.13773 D60 -0.05553 0.00000 0.00001 0.00004 0.00005 -0.05548 D61 0.06327 -0.00000 0.00003 -0.00008 -0.00004 0.06323 D62 -3.13002 -0.00000 0.00004 0.00000 0.00005 -3.12998 D63 -3.10534 0.00000 -0.00002 0.00006 0.00004 -3.10529 D64 0.08930 -0.00000 -0.00003 0.00002 -0.00000 0.08929 D65 0.08864 -0.00000 -0.00003 -0.00002 -0.00005 0.08859 D66 -2.99991 -0.00000 -0.00004 -0.00006 -0.00009 -3.00000 D67 -0.03855 -0.00000 0.00004 -0.00005 -0.00000 -0.03855 D68 3.04745 -0.00000 0.00005 -0.00001 0.00004 3.04749 D69 3.04158 0.00000 -0.00002 -0.00000 -0.00003 3.04155 D70 -0.04370 0.00000 -0.00004 0.00009 0.00005 -0.04366 D71 0.07033 0.00000 -0.00009 0.00001 -0.00007 0.07025 D72 -3.13205 0.00000 -0.00007 0.00002 -0.00004 -3.13209 D73 -3.07104 -0.00000 -0.00004 -0.00002 -0.00007 -3.07111 D74 0.00977 0.00000 -0.00002 -0.00001 -0.00003 0.00974 D75 0.00744 -0.00000 0.00001 -0.00006 -0.00005 0.00740 D76 3.13317 -0.00000 0.00007 -0.00003 0.00004 3.13320 D77 -3.11554 -0.00000 -0.00009 -0.00002 -0.00011 -3.11565 D78 0.01018 0.00000 -0.00004 0.00001 -0.00002 0.01016 D79 -2.97900 -0.00000 -0.00086 -0.00006 -0.00092 -2.97992 D80 0.16028 -0.00000 -0.00085 -0.00007 -0.00092 0.15936 D81 0.17926 -0.00000 -0.00091 -0.00009 -0.00101 0.17826 D82 -2.96464 -0.00000 -0.00091 -0.00010 -0.00101 -2.96565 D83 -3.13848 -0.00000 -0.00003 -0.00000 -0.00003 -3.13851 D84 0.01649 -0.00000 -0.00009 -0.00001 -0.00010 0.01639 D85 0.00543 0.00000 -0.00003 0.00000 -0.00003 0.00540 D86 -3.12278 -0.00000 -0.00009 -0.00001 -0.00010 -3.12288 D87 3.13874 0.00000 0.00003 0.00000 0.00003 3.13877 D88 -0.00076 0.00000 0.00001 0.00001 0.00002 -0.00075 D89 -0.00511 -0.00000 0.00004 -0.00000 0.00003 -0.00508 D90 3.13857 0.00000 0.00002 0.00000 0.00002 3.13859 D91 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D92 -3.13900 -0.00000 -0.00001 -0.00000 -0.00002 -3.13902 D93 3.12650 0.00000 0.00007 0.00001 0.00007 3.12657 D94 -0.01052 0.00000 0.00005 0.00001 0.00005 -0.01047 D95 -0.00186 -0.00000 0.00002 -0.00000 0.00002 -0.00184 D96 -3.14138 -0.00000 0.00002 -0.00001 0.00001 -3.14137 D97 3.13519 0.00000 0.00004 0.00000 0.00004 3.13523 D98 -0.00433 -0.00000 0.00004 -0.00001 0.00003 -0.00430 D99 0.00217 0.00000 -0.00002 0.00000 -0.00002 0.00215 D100 -3.14118 0.00000 -0.00001 0.00000 -0.00000 -3.14118 D101 -3.14150 0.00000 -0.00002 0.00001 -0.00001 -3.14150 D102 -0.00166 0.00000 -0.00001 0.00001 0.00000 -0.00165 D103 0.00135 -0.00000 -0.00001 0.00000 -0.00001 0.00134 D104 3.14082 -0.00000 0.00001 -0.00000 0.00001 3.14083 D105 -3.13848 -0.00000 -0.00002 -0.00000 -0.00002 -3.13850 D106 0.00099 -0.00000 -0.00000 -0.00001 -0.00001 0.00098 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003635 0.000006 NO RMS Displacement 0.000610 0.000004 NO Predicted change in Energy=-9.106257D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181025 5.328634 7.762978 2 9 0 -0.087868 7.408489 1.279217 3 9 0 2.990782 10.136642 4.855776 4 8 0 2.688893 5.903969 5.077035 5 1 0 1.738599 5.734098 5.022439 6 7 0 4.831846 6.198706 1.547345 7 7 0 4.814832 8.209904 2.585181 8 7 0 4.679859 7.208670 3.482873 9 7 0 1.873578 7.710511 8.780672 10 7 0 -0.074584 9.163396 15.981001 11 6 0 4.905619 7.552264 1.444107 12 6 0 4.680589 6.021685 2.846448 13 6 0 4.403882 7.491521 4.865975 14 6 0 2.898697 7.296528 5.173601 15 6 0 2.053213 8.087527 4.122381 16 6 0 1.301803 7.385900 3.176156 17 6 0 0.630186 8.095876 2.189392 18 6 0 0.634757 9.494706 2.159661 19 6 0 1.415125 10.166837 3.078684 20 6 0 2.126992 9.477231 4.020757 21 6 0 2.540974 7.825889 6.502799 22 6 0 2.188811 7.101972 7.628031 23 6 0 1.759057 5.487814 9.391191 24 6 0 1.641995 6.832988 9.766802 25 6 0 1.278768 7.311004 11.108082 26 6 0 1.216807 6.440622 12.205402 27 6 0 0.868179 6.912994 13.461685 28 6 0 0.577737 8.273463 13.634795 29 6 0 0.641023 9.153948 12.545035 30 6 0 0.990162 8.671090 11.293798 31 6 0 0.218107 8.764556 14.928669 32 1 0 5.037603 8.068406 0.503058 33 1 0 4.569454 5.082933 3.367973 34 1 0 1.275899 6.303058 3.147559 35 1 0 -0.014915 10.002577 1.446898 36 1 0 2.550537 8.903140 6.628785 37 1 0 1.597875 4.610908 10.004455 38 1 0 1.452370 5.387573 12.091142 39 1 0 0.823228 6.237938 14.309832 40 1 0 0.415384 10.205915 12.685876 41 1 0 1.041976 9.341669 10.442830 42 1 0 4.701906 8.519547 5.059817 43 1 0 4.974231 6.812904 5.504804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177244 0.000000 3 F 5.676661 5.450934 0.000000 4 O 2.793427 4.939373 4.249189 0.000000 5 H 2.805477 4.489017 4.580189 0.966900 0.000000 6 N 6.813074 5.073367 5.462836 4.139786 4.675502 7 N 6.484462 5.136562 3.492145 4.005782 4.640372 8 N 5.300756 5.256162 3.648406 2.864881 3.632580 9 N 2.608363 7.759530 4.747532 4.200625 4.248381 10 N 9.345002 14.806158 11.580773 11.711410 11.624878 11 C 7.231603 4.998277 4.688827 4.563871 5.112749 12 C 5.558814 5.207458 4.881160 2.992697 3.670552 13 C 4.244031 5.748700 2.998937 2.346498 3.196366 14 C 3.330546 4.909005 2.859325 1.411582 1.951888 15 C 4.569658 3.623383 2.369763 2.466450 2.539235 16 C 5.103363 2.351611 3.638729 2.780913 2.515552 17 C 6.413080 1.347784 4.104478 4.169078 3.851328 18 C 7.151522 2.376903 3.637578 5.062009 4.853466 19 C 6.777715 3.620159 2.375218 4.877287 4.850978 20 C 5.587307 4.086728 1.370478 3.768243 3.894260 21 C 2.820265 5.862665 2.873081 2.397594 2.685305 22 C 1.778483 6.751641 4.187813 2.862320 2.977060 23 C 1.689518 8.538399 6.610503 4.432801 4.375737 24 C 2.562995 8.681171 6.070546 4.894178 4.870921 25 C 3.991688 9.923900 7.071531 6.351513 6.303422 26 C 4.679889 11.046287 8.415733 7.298537 7.236464 27 C 6.058796 12.229966 9.431809 8.639183 8.565530 28 C 6.761715 12.403690 9.293299 9.127253 9.053655 29 C 6.314483 11.423509 8.100108 8.398044 8.336036 30 C 5.005682 10.151263 6.899162 7.013614 6.965345 31 C 8.185702 13.720061 10.537244 10.551892 10.470385 32 H 8.268787 5.225741 5.235765 5.578754 6.062774 33 H 5.008097 5.609078 5.499613 2.670488 3.342905 34 H 4.803213 2.563696 4.533784 2.424604 2.013202 35 H 8.158478 2.600526 4.546717 6.106313 5.837741 36 H 3.768292 6.149230 2.204292 3.379658 3.644505 37 H 2.424750 9.316543 7.680028 5.209779 5.108997 38 H 4.389466 11.106491 8.790386 7.140962 7.082977 39 H 6.747721 13.114771 10.453581 9.425326 9.345985 40 H 7.151243 11.755455 8.243054 9.031613 8.970860 41 H 4.958174 9.433214 5.970343 6.581935 6.548320 42 H 4.883017 6.202364 2.363171 3.300570 4.067101 43 H 3.886440 6.620812 3.924607 2.496381 3.444680 6 7 8 9 10 6 N 0.000000 7 N 2.263253 0.000000 8 N 2.188469 1.351495 0.000000 9 N 7.959769 6.876370 6.016122 0.000000 10 N 15.530385 14.292079 13.514025 7.599404 0.000000 11 C 1.359493 1.320145 2.079805 7.939993 15.450548 12 C 1.319804 2.207847 1.346838 6.778382 14.317769 13 C 3.587176 2.426309 1.438451 4.666395 12.099405 14 C 4.253471 3.347499 2.457401 3.772692 11.363339 15 C 4.233114 3.162989 2.842644 4.676973 12.095944 16 C 4.064930 3.656447 3.396578 5.642951 13.000691 17 C 4.654613 4.204868 4.342818 6.718593 13.850804 18 C 5.371602 4.393724 4.831117 6.968200 13.843496 19 C 5.455735 3.953623 4.424093 6.225462 13.026738 20 C 4.917594 3.300224 3.457284 5.083533 12.165231 21 C 5.696696 4.545947 3.751765 2.376432 9.923022 22 C 6.691507 5.792567 4.837255 1.340996 8.896321 23 C 8.454190 7.941619 6.811803 2.307863 7.765161 24 C 8.839510 7.971102 6.989815 1.340197 6.855196 25 C 10.260081 9.271009 8.349952 2.435209 5.385931 26 C 11.257052 10.422322 9.416217 3.711165 4.830769 27 C 12.576659 11.642868 10.686113 4.853735 3.507145 28 C 12.981083 11.834314 11.001032 5.055555 2.592717 29 C 12.134481 10.840230 10.110345 4.215819 3.509707 30 C 10.764040 9.522646 8.761454 2.831773 4.831762 31 C 14.385062 13.183292 12.382821 6.453639 1.162817 32 H 2.151430 2.098782 3.121926 8.868936 16.337079 33 H 2.151392 3.232789 2.131702 6.593119 14.046556 34 H 3.900812 4.059111 3.538292 5.836960 13.217510 35 H 6.162031 5.275966 5.830266 7.912282 14.558431 36 H 6.191879 4.685972 4.159567 2.551716 9.717147 37 H 9.192518 8.851396 7.666683 3.343829 7.696841 38 H 11.101822 10.470673 9.372052 4.066038 5.632001 39 H 13.377280 12.541491 11.534252 5.817501 3.486714 40 H 12.634466 11.196573 10.576601 4.858394 3.490668 41 H 10.167152 8.789652 8.137867 2.472855 5.652417 42 H 4.211964 2.496488 2.050765 4.743284 11.937406 43 H 4.007368 3.240558 2.081224 4.599028 11.864487 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.458990 2.513062 0.000000 14 C 4.242907 3.196249 1.548625 0.000000 15 C 3.949162 3.577543 2.536494 1.563836 0.000000 16 C 4.001895 3.658686 3.534054 2.558875 1.397225 17 C 4.373819 4.597799 4.665847 3.832832 2.400317 18 C 4.746089 5.376087 5.054028 4.363628 2.800794 19 C 4.657401 5.281995 4.391400 3.850757 2.412466 20 C 4.250340 4.454286 3.137143 2.584577 1.395367 21 C 5.590777 4.604565 2.502284 1.474773 2.443922 22 C 6.769396 5.499048 3.561915 2.562424 3.644075 23 C 8.793120 7.187074 5.611374 4.728456 5.882635 24 C 8.968603 7.601485 5.663902 4.784523 5.796762 25 C 10.324953 9.027144 6.983038 6.151621 7.071263 26 C 11.430160 9.988159 8.070255 7.280629 8.291387 27 C 12.693769 11.314246 9.312471 8.541805 9.487171 28 C 12.956218 11.759777 9.599116 8.827971 9.627960 29 C 11.999282 10.963201 8.711528 7.930015 8.606546 30 C 10.658282 9.591471 7.373043 6.556579 7.273227 31 C 14.327450 13.168795 10.972653 10.222622 10.981886 32 H 1.081386 3.131773 4.446285 5.194679 4.691103 33 H 3.148311 1.079627 2.841254 3.309339 3.991013 34 H 4.199659 3.429542 3.761606 2.779443 2.176884 35 H 5.496881 6.313003 6.125460 5.449784 3.886230 36 H 5.852534 5.210181 2.921481 2.195444 2.682277 37 H 9.637028 7.920258 6.524997 5.678190 6.847847 38 H 11.400446 9.812638 8.083381 7.320406 8.435159 39 H 13.561720 12.096908 10.177376 9.428621 10.426792 40 H 12.392798 11.511478 9.188411 8.430045 8.972374 41 H 9.955236 9.053553 6.769547 5.949352 6.522541 42 H 3.748398 3.337480 1.087764 2.181808 2.842710 43 H 4.128029 2.789106 1.092667 2.156718 3.473917 16 17 18 19 20 16 C 0.000000 17 C 1.388826 0.000000 18 C 2.434189 1.399153 0.000000 19 C 2.784950 2.386598 1.380340 0.000000 20 C 2.401656 2.739063 2.385530 1.367411 0.000000 21 C 3.577106 4.725408 5.028068 4.297922 3.009791 22 C 4.548251 5.744210 6.167928 5.539724 4.319502 23 C 6.514482 7.742238 8.343517 7.865068 6.700178 24 C 6.622541 7.748276 8.122061 7.476425 6.343837 25 C 7.932313 8.976620 9.233501 8.523239 7.459369 26 C 9.078990 10.168797 10.515851 9.860070 8.777120 27 C 10.305521 11.336685 11.595494 10.894647 9.863622 28 C 10.521177 11.446901 11.540078 10.757210 9.812185 29 C 9.557118 10.409561 10.390965 9.551805 8.658864 30 C 8.224654 9.129658 9.178078 8.360977 7.405360 31 C 11.882619 12.763468 12.796651 11.992555 11.096588 32 H 4.644079 4.719089 4.915661 4.915243 4.778143 33 H 4.002249 5.097520 6.033706 5.989955 5.069675 34 H 1.083530 2.132891 3.402002 3.866900 3.400325 35 H 3.401629 2.145452 1.089971 2.175941 3.389470 36 H 3.972656 4.903838 4.898289 3.935645 2.703845 37 H 7.376579 8.611425 9.290849 8.880768 7.730828 38 H 9.137448 10.298327 10.778281 10.201330 9.072570 39 H 11.202928 12.263534 12.580490 11.913239 10.865444 40 H 9.958564 10.708622 10.552495 9.659148 8.862554 41 H 7.529747 8.357081 8.294585 7.419621 6.514496 42 H 4.048954 4.999774 5.089553 4.176288 2.937173 43 H 4.386075 5.613261 6.100253 5.459135 4.172266 21 22 23 24 25 21 C 0.000000 22 C 1.383553 0.000000 23 C 3.797472 2.428771 0.000000 24 C 3.528133 2.223893 1.401528 0.000000 25 C 4.802801 3.603141 2.549983 1.469512 0.000000 26 C 6.015984 4.725939 3.020209 2.506294 1.401968 27 C 7.215102 5.984254 4.403830 3.775891 2.422074 28 C 7.410802 6.328441 5.211865 4.262510 2.793216 29 C 6.471643 5.548259 4.963595 3.755979 2.422394 30 C 5.106177 4.163740 3.787395 2.476938 1.402718 31 C 8.790454 7.742555 6.616285 5.692388 4.223115 32 H 6.502989 7.734006 9.818718 9.943508 11.276925 33 H 4.633107 5.281295 6.658935 7.251050 8.700701 34 H 3.895776 4.641800 6.315142 6.650506 8.024082 35 H 6.068993 7.174700 9.308161 9.056072 10.112203 36 H 1.084635 2.091302 4.463383 3.867574 4.921016 37 H 4.846352 3.493136 1.082144 2.235188 2.934338 38 H 6.193546 4.837444 2.719161 2.743672 2.167056 39 H 8.149969 6.874433 5.062755 4.654416 3.407373 40 H 6.957952 6.193650 5.909390 4.626252 3.408134 41 H 4.479779 3.775522 4.058615 2.666555 2.149938 42 H 2.689422 3.862757 6.050832 5.862017 7.054074 43 H 2.818311 3.514288 5.215095 5.410067 6.730622 26 27 28 29 30 26 C 0.000000 27 C 1.386695 0.000000 28 C 2.410577 1.401856 0.000000 29 C 2.794462 2.431815 1.402439 0.000000 30 C 2.420202 2.793836 2.410077 1.385873 0.000000 31 C 3.716753 2.450086 1.429900 2.451977 3.717135 32 H 12.417448 13.661811 13.869931 12.865361 11.540583 33 H 9.549017 10.905575 11.468258 10.780733 9.407704 34 H 9.059081 10.340186 10.693552 9.840894 8.488252 35 H 11.399565 12.437061 12.324200 11.149846 9.987215 36 H 6.240312 7.312970 7.305657 6.221830 4.924527 37 H 2.887427 4.217166 5.256840 5.292384 4.303115 38 H 1.085107 2.132270 3.387656 3.879418 3.410408 39 H 2.150491 1.084931 2.158542 3.413330 3.878732 40 H 3.879506 3.413244 2.158976 1.085073 2.150335 41 H 3.399015 3.878422 3.397827 2.148318 1.084669 42 H 8.217496 9.373893 9.518382 8.539422 7.256895 43 H 7.691219 8.954420 9.357305 8.591975 7.268983 31 32 33 34 35 31 C 0.000000 32 H 15.225321 0.000000 33 H 12.889463 4.164127 0.000000 34 H 12.081906 4.925470 3.519204 0.000000 35 H 13.540500 5.491793 6.993559 4.271404 0.000000 36 H 8.622500 6.663843 5.413215 4.528141 5.885767 37 H 6.588204 10.680008 7.286699 7.069941 10.242215 38 H 4.580282 12.422739 9.268370 8.992048 11.694063 39 H 2.670755 14.551240 11.622931 11.171638 13.428703 40 H 2.673303 13.204352 11.415978 10.341774 11.249050 41 H 4.597235 10.788202 8.979618 7.906254 9.081883 42 H 10.842450 4.591326 3.832779 4.506338 6.123803 43 H 10.734938 5.157302 2.778973 4.415225 7.178593 36 37 38 39 40 36 H 0.000000 37 H 5.543101 0.000000 38 H 6.588059 2.231287 0.000000 39 H 8.311762 4.667288 2.457952 0.000000 40 H 6.553202 6.316044 4.964421 4.306787 0.000000 41 H 4.124925 4.783440 4.303514 4.963336 2.484109 42 H 2.690203 7.025804 8.355135 10.286528 8.909259 43 H 3.392154 6.041145 7.603612 9.751407 9.157697 41 42 43 41 H 0.000000 42 H 6.561082 0.000000 43 H 6.800102 1.784602 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397387 0.0578620 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 2815.6482389541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.6034174308 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000746 -0.000433 0.000223 Rot= 1.000000 0.000007 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2847 1720. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3367 2671. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532473 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000000670 -0.000014565 -0.000000207 2 9 0.000000229 0.000001264 0.000002981 3 9 0.000009741 0.000013731 0.000015069 4 8 -0.000013382 -0.000010209 -0.000014672 5 1 0.000013725 0.000001342 0.000003620 6 7 0.000001093 -0.000001271 0.000004939 7 7 -0.000001716 -0.000001817 -0.000000997 8 7 -0.000008991 0.000002374 0.000002130 9 7 -0.000001783 -0.000002297 -0.000008824 10 7 0.000000528 0.000002090 0.000007403 11 6 0.000002555 0.000002434 -0.000004652 12 6 0.000002101 -0.000000389 -0.000008212 13 6 0.000002361 -0.000005854 0.000001168 14 6 0.000022290 0.000010993 0.000000169 15 6 0.000000515 -0.000000242 0.000008502 16 6 -0.000003228 0.000007034 -0.000003107 17 6 -0.000002638 -0.000018107 -0.000006872 18 6 -0.000003108 0.000013547 0.000001142 19 6 0.000011519 -0.000002361 0.000010187 20 6 -0.000024787 -0.000008428 -0.000023861 21 6 -0.000009250 0.000012132 -0.000002788 22 6 -0.000001811 0.000013884 0.000006375 23 6 0.000003771 0.000004811 0.000005326 24 6 -0.000001576 -0.000004786 0.000001439 25 6 0.000000220 -0.000004173 0.000003118 26 6 0.000000298 -0.000001993 -0.000003005 27 6 0.000000896 -0.000004164 0.000004559 28 6 -0.000000354 0.000003459 0.000008875 29 6 0.000000059 0.000002054 -0.000002682 30 6 0.000002541 0.000001192 0.000001806 31 6 0.000000974 -0.000007304 -0.000013043 32 1 -0.000001379 0.000001776 0.000001111 33 1 -0.000001235 0.000003607 0.000000182 34 1 0.000000548 0.000000610 0.000006237 35 1 -0.000001299 -0.000003825 0.000001066 36 1 -0.000000073 -0.000001769 -0.000001854 37 1 0.000001484 0.000000410 -0.000001430 38 1 -0.000000468 0.000001926 0.000001164 39 1 0.000001320 0.000000813 -0.000001493 40 1 0.000000925 -0.000002307 0.000000167 41 1 -0.000000108 -0.000001587 0.000000272 42 1 0.000000398 -0.000005338 -0.000002951 43 1 -0.000003575 0.000001303 0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024787 RMS 0.000006727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022247 RMS 0.000003946 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= -1.38D-08 DEPred=-9.11D-09 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.99D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00542 0.00783 0.00989 0.01204 Eigenvalues --- 0.01285 0.01540 0.01582 0.01718 0.01793 Eigenvalues --- 0.01820 0.01833 0.02017 0.02054 0.02062 Eigenvalues --- 0.02072 0.02108 0.02123 0.02127 0.02154 Eigenvalues --- 0.02166 0.02166 0.02186 0.02195 0.02200 Eigenvalues --- 0.02242 0.02276 0.02313 0.02419 0.02477 Eigenvalues --- 0.02503 0.02568 0.02593 0.03701 0.05508 Eigenvalues --- 0.05530 0.06142 0.06481 0.07009 0.07969 Eigenvalues --- 0.08195 0.08358 0.09241 0.12760 0.13137 Eigenvalues --- 0.15735 0.15832 0.15950 0.15999 0.16001 Eigenvalues --- 0.16002 0.16006 0.16017 0.16108 0.16213 Eigenvalues --- 0.16330 0.17506 0.21659 0.22042 0.22383 Eigenvalues --- 0.22940 0.23152 0.23624 0.23692 0.23871 Eigenvalues --- 0.24147 0.24259 0.24909 0.24961 0.24994 Eigenvalues --- 0.25013 0.25264 0.25587 0.25895 0.26983 Eigenvalues --- 0.27976 0.28684 0.32366 0.33267 0.34313 Eigenvalues --- 0.34399 0.34899 0.35113 0.35261 0.35297 Eigenvalues --- 0.35312 0.35381 0.35475 0.35563 0.35733 Eigenvalues --- 0.35880 0.35981 0.36328 0.38281 0.40122 Eigenvalues --- 0.40502 0.41198 0.41553 0.41990 0.42338 Eigenvalues --- 0.43536 0.44537 0.44588 0.45364 0.45684 Eigenvalues --- 0.46420 0.46555 0.46719 0.47673 0.48239 Eigenvalues --- 0.49184 0.51269 0.51775 0.52221 0.53040 Eigenvalues --- 0.54004 0.54206 0.55850 0.56515 0.59721 Eigenvalues --- 0.62772 0.67410 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.39729256D-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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00175579 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000211 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 3.36085 0.00001 -0.00003 0.00000 -0.00002 3.36082 R2 3.19273 0.00000 -0.00002 0.00000 -0.00001 3.19271 R3 2.54694 -0.00000 0.00002 -0.00001 0.00001 2.54695 R4 2.58983 0.00002 0.00000 0.00001 0.00001 2.58983 R5 1.82718 -0.00001 -0.00002 0.00001 -0.00001 1.82717 R6 2.66750 0.00001 -0.00003 0.00000 -0.00003 2.66747 R7 2.56907 0.00000 0.00001 -0.00001 0.00000 2.56907 R8 2.49407 -0.00000 0.00001 -0.00001 -0.00000 2.49407 R9 2.55395 0.00000 0.00001 -0.00001 0.00000 2.55396 R10 2.49471 0.00000 -0.00000 0.00000 -0.00000 2.49471 R11 2.54516 0.00000 -0.00000 0.00001 0.00000 2.54516 R12 2.71828 0.00000 -0.00001 0.00000 -0.00001 2.71827 R13 2.53412 -0.00000 0.00000 -0.00001 -0.00001 2.53410 R14 2.53261 0.00001 -0.00000 0.00000 0.00000 2.53261 R15 2.19741 0.00001 0.00000 -0.00000 0.00000 2.19741 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R18 2.92648 -0.00001 0.00001 0.00001 0.00003 2.92650 R19 2.05558 -0.00001 -0.00000 0.00000 -0.00000 2.05557 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95522 -0.00000 0.00004 0.00001 0.00005 2.95527 R22 2.78692 0.00001 -0.00001 0.00001 -0.00001 2.78691 R23 2.64037 -0.00000 -0.00000 -0.00000 -0.00001 2.64037 R24 2.63686 0.00000 -0.00002 -0.00000 -0.00002 2.63684 R25 2.62450 -0.00000 0.00000 -0.00000 -0.00000 2.62450 R26 2.04757 -0.00000 -0.00001 0.00000 -0.00000 2.04757 R27 2.64402 0.00001 -0.00001 0.00001 -0.00000 2.64401 R28 2.60846 0.00001 0.00002 -0.00001 0.00001 2.60847 R29 2.05975 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R30 2.58403 -0.00001 0.00002 -0.00001 0.00001 2.58404 R31 2.61454 0.00001 0.00000 0.00000 0.00000 2.61454 R32 2.04966 -0.00000 -0.00000 -0.00000 -0.00000 2.04966 R33 2.64850 -0.00000 0.00001 -0.00000 0.00001 2.64851 R34 2.04496 -0.00000 -0.00001 -0.00000 -0.00001 2.04495 R35 2.77698 0.00000 0.00001 0.00001 0.00002 2.77699 R36 2.64934 0.00000 0.00001 0.00001 0.00001 2.64935 R37 2.65075 0.00000 -0.00000 0.00001 0.00001 2.65076 R38 2.62047 0.00000 0.00000 -0.00001 -0.00001 2.62047 R39 2.05056 -0.00000 -0.00001 -0.00000 -0.00001 2.05055 R40 2.64912 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R42 2.65023 0.00000 -0.00000 -0.00000 -0.00000 2.65022 R43 2.70212 -0.00001 -0.00001 -0.00000 -0.00001 2.70211 R44 2.61892 -0.00000 0.00000 -0.00001 -0.00000 2.61892 R45 2.05049 -0.00000 -0.00000 0.00000 -0.00000 2.05049 R46 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 A1 1.55107 -0.00000 0.00000 -0.00000 -0.00000 1.55107 A2 1.89997 0.00000 -0.00001 0.00002 0.00001 1.89998 A3 1.78698 0.00000 0.00003 -0.00002 0.00001 1.78699 A4 1.78436 0.00000 0.00001 -0.00000 0.00001 1.78436 A5 1.91664 -0.00000 0.00001 -0.00001 -0.00000 1.91663 A6 2.10848 0.00000 0.00001 -0.00000 0.00001 2.10849 A7 2.24946 0.00000 -0.00003 0.00002 -0.00002 2.24944 A8 1.95621 0.00000 0.00001 0.00001 0.00002 1.95624 A9 2.01154 -0.00000 -0.00003 0.00002 -0.00001 2.01153 A10 2.15067 0.00000 0.00002 -0.00001 0.00001 2.15068 A11 2.12094 -0.00000 0.00001 -0.00001 -0.00000 2.12094 A12 1.92514 0.00000 -0.00002 0.00002 -0.00000 1.92514 A13 2.21919 0.00000 0.00001 -0.00001 -0.00000 2.21919 A14 2.13885 -0.00000 0.00001 -0.00001 0.00000 2.13886 A15 1.93127 0.00000 -0.00000 0.00001 0.00001 1.93128 A16 1.88033 -0.00000 0.00001 0.00001 0.00002 1.88035 A17 1.91759 0.00000 -0.00001 -0.00001 -0.00002 1.91757 A18 1.92825 0.00000 0.00001 -0.00000 0.00001 1.92826 A19 1.88915 -0.00000 -0.00001 -0.00001 -0.00002 1.88913 A20 1.91746 0.00000 0.00001 -0.00000 0.00000 1.91746 A21 1.82874 -0.00001 -0.00004 0.00003 -0.00001 1.82873 A22 1.95266 -0.00000 0.00002 -0.00005 -0.00002 1.95264 A23 1.96028 0.00001 -0.00002 0.00004 0.00001 1.96029 A24 1.90526 0.00001 -0.00002 -0.00001 -0.00002 1.90524 A25 1.94937 0.00001 -0.00004 0.00000 -0.00004 1.94933 A26 1.86832 -0.00001 0.00009 -0.00001 0.00008 1.86840 A27 2.08517 -0.00001 -0.00004 -0.00002 -0.00006 2.08511 A28 2.12248 0.00001 0.00003 0.00001 0.00004 2.12252 A29 2.07058 -0.00000 0.00001 0.00001 0.00002 2.07060 A30 2.07662 0.00000 0.00001 -0.00001 -0.00001 2.07661 A31 2.13243 -0.00001 -0.00001 -0.00001 -0.00002 2.13241 A32 2.07210 0.00000 0.00001 0.00002 0.00003 2.07212 A33 2.06773 0.00000 0.00001 -0.00000 0.00000 2.06773 A34 2.09126 0.00000 0.00001 -0.00001 -0.00000 2.09126 A35 2.12305 -0.00001 -0.00000 0.00000 0.00000 2.12305 A36 2.06521 0.00000 0.00000 -0.00001 -0.00000 2.06521 A37 2.06893 -0.00000 -0.00000 0.00001 0.00000 2.06894 A38 2.14774 0.00000 0.00000 -0.00000 -0.00000 2.14774 A39 2.10301 0.00000 -0.00000 0.00001 0.00001 2.10302 A40 2.05800 0.00000 0.00001 0.00001 0.00003 2.05802 A41 2.10045 -0.00000 -0.00002 0.00001 -0.00001 2.10044 A42 2.12341 0.00000 -0.00000 -0.00001 -0.00002 2.12340 A43 2.22300 0.00000 -0.00005 0.00002 -0.00002 2.22298 A44 2.04772 -0.00000 0.00003 -0.00001 0.00002 2.04774 A45 2.01246 0.00000 0.00002 -0.00001 0.00001 2.01247 A46 1.96734 -0.00000 0.00000 -0.00001 -0.00000 1.96734 A47 2.19511 0.00000 -0.00001 0.00001 0.00000 2.19511 A48 2.11935 0.00000 0.00001 -0.00001 0.00000 2.11935 A49 1.94934 0.00000 0.00001 0.00000 0.00002 1.94935 A50 2.10250 -0.00000 -0.00005 -0.00002 -0.00007 2.10243 A51 2.23120 -0.00000 0.00004 0.00002 0.00006 2.23126 A52 2.00073 -0.00000 -0.00002 -0.00001 -0.00003 2.00070 A53 2.09592 0.00000 -0.00002 -0.00001 -0.00003 2.09590 A54 2.18642 -0.00000 0.00004 0.00002 0.00006 2.18648 A55 2.12160 0.00000 0.00004 0.00002 0.00006 2.12166 A56 2.07956 -0.00000 -0.00002 -0.00000 -0.00002 2.07954 A57 2.08201 -0.00000 -0.00002 -0.00001 -0.00003 2.08198 A58 2.10449 0.00000 0.00001 0.00001 0.00002 2.10451 A59 2.10653 0.00000 0.00003 0.00002 0.00005 2.10659 A60 2.07208 -0.00000 -0.00004 -0.00002 -0.00007 2.07202 A61 2.08811 -0.00000 0.00001 0.00001 0.00001 2.08813 A62 2.10214 0.00000 -0.00000 -0.00000 -0.00001 2.10213 A63 2.09292 0.00000 -0.00000 -0.00000 -0.00000 2.09292 A64 2.09900 -0.00000 -0.00001 -0.00001 -0.00002 2.09898 A65 2.09111 -0.00000 0.00001 0.00000 0.00001 2.09112 A66 2.09307 0.00000 0.00001 0.00000 0.00001 2.09308 A67 2.08769 0.00000 0.00000 0.00000 0.00001 2.08770 A68 2.09258 -0.00000 0.00000 0.00000 0.00001 2.09258 A69 2.10292 -0.00000 -0.00001 -0.00000 -0.00001 2.10291 A70 2.10504 0.00000 0.00001 0.00001 0.00002 2.10507 A71 2.07801 -0.00000 -0.00001 -0.00000 -0.00001 2.07800 A72 2.10013 0.00000 -0.00001 -0.00000 -0.00001 2.10012 A73 3.14115 0.00000 0.00001 0.00000 0.00001 3.14117 A74 3.14128 0.00000 0.00020 -0.00009 0.00011 3.14139 D1 -0.00702 -0.00000 -0.00004 0.00006 0.00001 -0.00701 D2 3.07838 -0.00000 0.00002 0.00004 0.00006 3.07844 D3 -0.00014 0.00000 0.00007 -0.00006 0.00001 -0.00013 D4 3.12446 0.00000 0.00019 0.00007 0.00026 3.12472 D5 -2.87927 -0.00000 -0.00007 -0.00000 -0.00007 -2.87934 D6 -0.81716 0.00000 -0.00010 -0.00002 -0.00012 -0.81727 D7 1.28454 -0.00001 0.00002 -0.00004 -0.00003 1.28452 D8 0.00381 -0.00000 -0.00024 0.00015 -0.00009 0.00373 D9 3.13662 0.00000 -0.00002 0.00003 0.00001 3.13663 D10 -0.01152 -0.00000 0.00015 -0.00013 0.00002 -0.01149 D11 3.12958 0.00000 0.00010 -0.00004 0.00006 3.12964 D12 -0.01222 -0.00000 -0.00011 0.00002 -0.00009 -0.01231 D13 -3.02517 -0.00000 -0.00003 0.00002 -0.00001 -3.02518 D14 0.00519 0.00000 0.00022 -0.00011 0.00011 0.00531 D15 -3.12778 -0.00000 0.00001 0.00001 0.00002 -3.12776 D16 0.01575 0.00000 -0.00003 0.00007 0.00004 0.01579 D17 -3.12537 0.00000 0.00002 -0.00001 0.00001 -3.12537 D18 3.01531 0.00000 -0.00012 0.00008 -0.00004 3.01527 D19 -0.12581 0.00000 -0.00007 -0.00001 -0.00008 -0.12589 D20 1.74797 0.00000 -0.00004 -0.00002 -0.00006 1.74791 D21 -0.36166 0.00000 -0.00005 -0.00003 -0.00008 -0.36174 D22 -2.45015 0.00000 -0.00006 -0.00003 -0.00009 -2.45024 D23 -1.23794 0.00000 0.00006 -0.00002 0.00004 -1.23790 D24 2.93561 -0.00000 0.00005 -0.00004 0.00001 2.93563 D25 0.84713 -0.00000 0.00004 -0.00004 0.00001 0.84713 D26 0.01248 0.00000 -0.00000 -0.00003 -0.00003 0.01245 D27 -3.07568 0.00000 -0.00006 -0.00002 -0.00008 -3.07576 D28 -0.01286 0.00000 0.00006 -0.00002 0.00004 -0.01281 D29 -3.13956 -0.00000 -0.00010 -0.00005 -0.00015 -3.13970 D30 1.20785 -0.00000 -0.00011 -0.00004 -0.00015 1.20770 D31 -0.88619 0.00000 -0.00011 0.00000 -0.00011 -0.88629 D32 -2.94881 0.00000 -0.00019 0.00002 -0.00017 -2.94897 D33 -2.99440 -0.00000 -0.00010 -0.00002 -0.00012 -2.99452 D34 1.19475 -0.00000 -0.00010 0.00002 -0.00008 1.19467 D35 -0.86788 0.00000 -0.00017 0.00004 -0.00013 -0.86801 D36 -0.89427 -0.00000 -0.00010 -0.00003 -0.00012 -0.89439 D37 -2.98830 -0.00000 -0.00010 0.00002 -0.00008 -2.98838 D38 1.23226 0.00000 -0.00017 0.00003 -0.00014 1.23213 D39 -0.08485 0.00000 -0.00009 0.00004 -0.00004 -0.08490 D40 -3.11813 0.00000 -0.00007 0.00004 -0.00003 -3.11816 D41 1.93107 -0.00000 -0.00013 0.00004 -0.00008 1.93098 D42 -1.10221 -0.00001 -0.00011 0.00004 -0.00007 -1.10228 D43 -2.23936 0.00000 -0.00013 0.00003 -0.00010 -2.23946 D44 1.01056 0.00000 -0.00012 0.00003 -0.00009 1.01047 D45 0.13192 0.00000 -0.00010 0.00014 0.00004 0.13196 D46 -3.00991 0.00000 -0.00012 0.00011 -0.00000 -3.00992 D47 -1.91689 0.00001 -0.00001 0.00008 0.00007 -1.91682 D48 1.22447 0.00001 -0.00003 0.00005 0.00003 1.22449 D49 2.28171 -0.00001 -0.00002 0.00010 0.00008 2.28179 D50 -0.86012 -0.00000 -0.00004 0.00007 0.00003 -0.86009 D51 -3.06319 -0.00000 -0.00001 0.00003 0.00003 -3.06317 D52 0.00888 0.00000 0.00000 0.00002 0.00002 0.00890 D53 -0.02669 0.00000 -0.00002 0.00003 0.00002 -0.02668 D54 3.04538 0.00000 -0.00000 0.00002 0.00001 3.04539 D55 0.02435 -0.00000 0.00005 -0.00015 -0.00009 0.02426 D56 3.11088 -0.00000 -0.00010 0.00002 -0.00007 3.11081 D57 -3.00980 -0.00000 0.00007 -0.00014 -0.00008 -3.00987 D58 0.07673 -0.00000 -0.00008 0.00003 -0.00006 0.07667 D59 3.13773 0.00000 -0.00007 0.00006 -0.00001 3.13772 D60 -0.05548 -0.00000 0.00010 -0.00007 0.00004 -0.05544 D61 0.06323 -0.00000 -0.00008 0.00008 -0.00000 0.06322 D62 -3.12998 -0.00000 0.00009 -0.00005 0.00005 -3.12993 D63 -3.10529 -0.00000 0.00009 -0.00010 -0.00001 -3.10530 D64 0.08929 -0.00000 -0.00001 -0.00006 -0.00007 0.08923 D65 0.08859 -0.00000 -0.00009 0.00003 -0.00006 0.08854 D66 -3.00000 0.00000 -0.00019 0.00007 -0.00012 -3.00012 D67 -0.03855 -0.00000 -0.00001 0.00003 0.00002 -0.03853 D68 3.04749 -0.00000 0.00009 -0.00001 0.00008 3.04757 D69 3.04155 0.00000 -0.00006 0.00012 0.00006 3.04161 D70 -0.04366 0.00000 0.00010 -0.00006 0.00004 -0.04362 D71 0.07025 0.00000 -0.00015 0.00005 -0.00010 0.07016 D72 -3.13209 0.00000 -0.00008 0.00004 -0.00005 -3.13214 D73 -3.07111 0.00000 -0.00013 0.00008 -0.00005 -3.07116 D74 0.00974 0.00000 -0.00006 0.00006 -0.00000 0.00974 D75 0.00740 -0.00000 -0.00009 0.00006 -0.00003 0.00736 D76 3.13320 -0.00000 0.00008 0.00009 0.00017 3.13337 D77 -3.11565 -0.00000 -0.00022 -0.00009 -0.00030 -3.11595 D78 0.01016 0.00000 -0.00005 -0.00005 -0.00010 0.01006 D79 -2.97992 -0.00000 -0.00184 -0.00100 -0.00283 -2.98275 D80 0.15936 -0.00000 -0.00183 -0.00098 -0.00281 0.15655 D81 0.17826 -0.00000 -0.00201 -0.00103 -0.00305 0.17521 D82 -2.96565 -0.00000 -0.00201 -0.00101 -0.00303 -2.96867 D83 -3.13851 -0.00000 -0.00006 -0.00002 -0.00007 -3.13858 D84 0.01639 -0.00000 -0.00020 -0.00009 -0.00029 0.01611 D85 0.00540 0.00000 -0.00006 -0.00004 -0.00009 0.00531 D86 -3.12288 -0.00000 -0.00020 -0.00011 -0.00031 -3.12319 D87 3.13877 0.00000 0.00006 0.00002 0.00008 3.13885 D88 -0.00075 0.00000 0.00003 0.00000 0.00004 -0.00071 D89 -0.00508 -0.00000 0.00006 0.00004 0.00010 -0.00498 D90 3.13859 0.00000 0.00004 0.00002 0.00006 3.13865 D91 -0.00197 0.00000 0.00001 0.00001 0.00001 -0.00196 D92 -3.13902 -0.00000 -0.00004 -0.00002 -0.00005 -3.13907 D93 3.12657 0.00000 0.00015 0.00008 0.00022 3.12680 D94 -0.01047 0.00000 0.00011 0.00005 0.00016 -0.01031 D95 -0.00184 -0.00000 0.00004 0.00002 0.00006 -0.00178 D96 -3.14137 -0.00000 0.00002 0.00002 0.00004 -3.14133 D97 3.13523 0.00000 0.00008 0.00004 0.00012 3.13536 D98 -0.00430 -0.00000 0.00006 0.00004 0.00010 -0.00420 D99 0.00215 0.00000 -0.00003 -0.00002 -0.00005 0.00210 D100 -3.14118 0.00000 -0.00001 -0.00000 -0.00001 -3.14119 D101 -3.14150 0.00000 -0.00002 -0.00001 -0.00003 -3.14153 D102 -0.00165 0.00000 0.00001 -0.00000 0.00001 -0.00164 D103 0.00134 -0.00000 -0.00002 -0.00001 -0.00003 0.00131 D104 3.14083 -0.00000 0.00001 0.00001 0.00002 3.14084 D105 -3.13850 -0.00000 -0.00004 -0.00003 -0.00007 -3.13857 D106 0.00098 -0.00000 -0.00002 -0.00001 -0.00002 0.00096 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.010590 0.000006 NO RMS Displacement 0.001756 0.000004 NO Predicted change in Energy=-1.698661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181692 5.328735 7.763025 2 9 0 -0.087504 7.406971 1.278817 3 9 0 2.989210 10.137039 4.855619 4 8 0 2.689366 5.904176 5.077110 5 1 0 1.739152 5.733873 5.022528 6 7 0 4.832453 6.199115 1.547748 7 7 0 4.814450 8.210525 2.585145 8 7 0 4.679919 7.209423 3.483051 9 7 0 1.873295 7.710493 8.780663 10 7 0 -0.073861 9.163496 15.981188 11 6 0 4.905673 7.552683 1.444222 12 6 0 4.681201 6.022301 2.846878 13 6 0 4.403695 7.492429 4.866067 14 6 0 2.898559 7.296814 5.173613 15 6 0 2.052824 8.087369 4.122224 16 6 0 1.301897 7.385267 3.175972 17 6 0 0.630076 8.094807 2.189035 18 6 0 0.634004 9.493634 2.159126 19 6 0 1.413896 10.166243 3.078209 20 6 0 2.125934 9.477089 4.020490 21 6 0 2.540587 7.826097 6.502773 22 6 0 2.188768 7.102062 7.628038 23 6 0 1.759647 5.487783 9.391224 24 6 0 1.642021 6.832918 9.766819 25 6 0 1.278783 7.310890 11.108122 26 6 0 1.213848 6.439979 12.204858 27 6 0 0.865351 6.912393 13.461157 28 6 0 0.578020 8.273443 13.634910 29 6 0 0.644210 9.154437 12.545736 30 6 0 0.993179 8.671528 11.294473 31 6 0 0.218581 8.764583 14.928813 32 1 0 5.037485 8.068686 0.503074 33 1 0 4.570480 5.083608 3.368597 34 1 0 1.276548 6.302409 3.147508 35 1 0 -0.015729 10.001117 1.446145 36 1 0 2.549682 8.903355 6.628712 37 1 0 1.599061 4.610785 10.004503 38 1 0 1.446766 5.386394 12.090151 39 1 0 0.818056 6.236896 14.308824 40 1 0 0.420965 10.206851 12.687046 41 1 0 1.047231 9.342514 10.443969 42 1 0 4.701250 8.520619 5.059752 43 1 0 4.974280 6.814173 5.505066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177275 0.000000 3 F 5.676696 5.450959 0.000000 4 O 2.793386 4.939275 4.249246 0.000000 5 H 2.805406 4.489021 4.580215 0.966896 0.000000 6 N 6.812765 5.073187 5.463223 4.139591 4.675368 7 N 6.484333 5.136278 3.492565 4.005636 4.640270 8 N 5.300595 5.256044 3.648749 2.864786 3.632541 9 N 2.608346 7.759804 4.747563 4.200602 4.248364 10 N 9.345112 14.806934 11.580522 11.711426 11.625040 11 C 7.231409 4.998040 4.689281 4.563712 5.112650 12 C 5.558515 5.207368 4.881490 2.992541 3.670463 13 C 4.243965 5.748612 2.999139 2.346489 3.196371 14 C 3.330509 4.908986 2.859407 1.411565 1.951881 15 C 4.569694 3.623384 2.369775 2.466440 2.539268 16 C 5.103373 2.351618 3.638748 2.780831 2.515564 17 C 6.413114 1.347789 4.104497 4.168995 3.851330 18 C 7.151601 2.376905 3.637587 5.061951 4.853475 19 C 6.777795 3.620165 2.375217 4.877258 4.850987 20 C 5.587354 4.086744 1.370481 3.768237 3.894272 21 C 2.820259 5.862785 2.873122 2.397588 2.685298 22 C 1.778472 6.751814 4.187851 2.862300 2.977042 23 C 1.689512 8.538525 6.610531 4.432757 4.375669 24 C 2.563006 8.681416 6.070586 4.894166 4.870896 25 C 3.991724 9.924274 7.071525 6.351511 6.303441 26 C 4.679900 11.045676 8.416143 7.298563 7.236048 27 C 6.058831 12.229553 9.432094 8.639200 8.565214 28 C 6.761812 12.404303 9.293157 9.127275 9.053771 29 C 6.314600 11.425083 8.099533 8.398049 8.336535 30 C 5.005793 10.152850 6.898601 7.013622 6.965888 31 C 8.185804 13.720758 10.537042 10.551908 10.470522 32 H 8.268602 5.225434 5.236236 5.578582 6.062658 33 H 5.007733 5.609101 5.499892 2.670382 3.342866 34 H 4.803158 2.563728 4.533789 2.424461 2.013191 35 H 8.158602 2.600527 4.546718 6.106257 5.837765 36 H 3.768288 6.149415 2.204319 3.379653 3.644503 37 H 2.424693 9.316693 7.680039 5.209686 5.108916 38 H 4.389472 11.105029 8.791257 7.141071 7.082198 39 H 6.747721 13.113741 10.454094 9.425340 9.345413 40 H 7.151375 11.757787 8.242087 9.031599 8.971621 41 H 4.958315 9.435781 5.969271 6.581941 6.549280 42 H 4.883030 6.202246 2.363379 3.300569 4.067108 43 H 3.886315 6.620744 3.924757 2.496412 3.444698 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 2.188468 1.351495 0.000000 9 N 7.959644 6.876399 6.016053 0.000000 10 N 15.530090 14.291876 13.513706 7.599356 0.000000 11 C 1.359494 1.320145 2.079811 7.939998 15.450367 12 C 1.319803 2.207846 1.346840 6.778210 14.317396 13 C 3.587163 2.426312 1.438445 4.666319 12.099045 14 C 4.253445 3.347488 2.457414 3.772678 11.363251 15 C 4.233175 3.162967 2.842703 4.677106 12.096110 16 C 4.064837 3.656249 3.396506 5.643121 13.001091 17 C 4.654554 4.204674 4.342766 6.718843 13.851394 18 C 5.371649 4.393631 4.831131 6.968513 13.844113 19 C 5.455910 3.953696 4.424205 6.225731 13.027118 20 C 4.917807 3.300382 3.457455 5.083692 12.165350 21 C 5.696665 4.545992 3.751766 2.376431 9.922920 22 C 6.691361 5.792553 4.837176 1.340990 8.896298 23 C 8.453890 7.941528 6.811647 2.307844 7.765324 24 C 8.839327 7.971107 6.989729 1.340198 6.855234 25 C 10.259891 9.270999 8.349834 2.435199 5.385961 26 C 11.257278 10.422958 9.416772 3.711359 4.830777 27 C 12.576804 11.643375 10.686522 4.853859 3.507155 28 C 12.980852 11.834214 11.000816 5.055528 2.592714 29 C 12.133881 10.839523 10.109514 4.215614 3.509707 30 C 10.763434 9.521924 8.760600 2.831508 4.831760 31 C 14.384796 13.183139 12.382549 6.453599 1.162819 32 H 2.151437 2.098781 3.121931 8.868984 16.336967 33 H 2.151390 3.232790 2.131706 6.592859 14.046097 34 H 3.900560 4.058807 3.538107 5.837057 13.217896 35 H 6.162014 5.275810 5.830236 7.912681 14.559275 36 H 6.191943 4.686110 4.159627 2.551726 9.716968 37 H 9.192080 8.851200 7.666417 3.343827 7.697182 38 H 11.102507 10.471970 9.373307 4.066458 5.631960 39 H 13.377663 12.542369 11.535040 5.817696 3.486732 40 H 12.633572 11.195376 10.575291 4.858075 3.490676 41 H 10.166200 8.788313 8.136392 2.472339 5.652406 42 H 4.211980 2.496529 2.050775 4.743290 11.937032 43 H 4.007341 3.240569 2.081206 4.598807 11.863902 11 12 13 14 15 11 C 0.000000 12 C 2.088037 0.000000 13 C 3.458993 2.513048 0.000000 14 C 4.242915 3.196232 1.548640 0.000000 15 C 3.949219 3.577623 2.536504 1.563862 0.000000 16 C 4.001773 3.658644 3.533986 2.558851 1.397222 17 C 4.373714 4.597788 4.665786 3.832821 2.400310 18 C 4.746107 5.376147 5.054000 4.363640 2.800782 19 C 4.657587 5.282145 4.391425 3.850787 2.412449 20 C 4.250582 4.454472 3.137208 2.584616 1.395356 21 C 5.590824 4.604506 2.502261 1.474771 2.444011 22 C 6.769358 5.498873 3.561849 2.562408 3.644180 23 C 8.792959 7.186770 5.611296 4.728420 5.882700 24 C 8.968561 7.601270 5.663847 4.784520 5.796884 25 C 10.324909 9.026908 6.982928 6.151607 7.071409 26 C 11.430615 9.988432 8.070974 7.280853 8.291366 27 C 12.694128 11.314411 9.312996 8.541961 9.487167 28 C 12.956116 11.759480 9.598874 8.827924 9.628129 29 C 11.998720 10.962455 8.710529 7.929757 8.606880 30 C 10.657714 9.590713 7.371994 6.556313 7.273599 31 C 14.327307 13.168457 10.972348 10.222551 10.982051 32 H 1.081386 3.131780 4.446287 5.194683 4.691141 33 H 3.148317 1.079627 2.841242 3.309333 3.991131 34 H 4.199394 3.429359 3.761468 2.779364 2.176869 35 H 5.496820 6.313017 6.125413 5.449802 3.886224 36 H 5.852687 5.210194 2.921471 2.195450 2.682385 37 H 9.636745 7.919821 6.524827 5.678111 6.847901 38 H 11.401432 9.813463 8.084937 7.320923 8.435072 39 H 13.562370 12.097361 10.178350 9.428891 10.426683 40 H 12.391864 11.510386 9.186835 8.429618 8.972811 41 H 9.954220 9.052367 6.767692 5.948861 6.523118 42 H 3.748433 3.337486 1.087763 2.181824 2.842680 43 H 4.128021 2.789072 1.092666 2.156715 3.473930 16 17 18 19 20 16 C 0.000000 17 C 1.388826 0.000000 18 C 2.434188 1.399152 0.000000 19 C 2.784947 2.386599 1.380343 0.000000 20 C 2.401660 2.739074 2.385541 1.367415 0.000000 21 C 3.577190 4.725526 5.028221 4.298064 3.009890 22 C 4.548366 5.744373 6.168136 5.539908 4.319618 23 C 6.514547 7.742353 8.343689 7.865220 6.700262 24 C 6.622690 7.748497 8.122345 7.476671 6.343982 25 C 7.932532 8.976941 9.233885 8.523544 7.459531 26 C 9.078661 10.168380 10.515595 9.860060 8.777232 27 C 10.305300 11.336410 11.595353 10.894680 9.863718 28 C 10.521513 11.447387 11.540607 10.757570 9.812332 29 C 9.557980 10.410777 10.392152 9.552499 8.659066 30 C 8.225559 9.130907 9.179293 8.361709 7.405598 31 C 11.882986 12.764007 12.797226 11.992925 11.096719 32 H 4.643928 4.718941 4.915652 4.915431 4.778384 33 H 4.002296 5.097595 6.033821 5.990119 5.069857 34 H 1.083528 2.132906 3.402010 3.866895 3.400316 35 H 3.401634 2.145453 1.089970 2.175943 3.389480 36 H 3.972779 4.904016 4.898515 3.935857 2.703989 37 H 7.376644 8.611555 9.291043 8.880932 7.730907 38 H 9.136688 10.297310 10.777535 10.201134 9.072733 39 H 11.202376 12.262808 12.579959 11.913081 10.865505 40 H 9.959814 10.710401 10.554201 9.660088 8.862768 41 H 7.531231 8.359110 8.296518 7.420740 6.514813 42 H 4.048858 4.999680 5.089487 4.176277 2.937202 43 H 4.386026 5.613216 6.100231 5.459152 4.172309 21 22 23 24 25 21 C 0.000000 22 C 1.383555 0.000000 23 C 3.797464 2.428758 0.000000 24 C 3.528147 2.223905 1.401533 0.000000 25 C 4.802794 3.603147 2.550037 1.469521 0.000000 26 C 6.016255 4.726108 3.020118 2.506345 1.401974 27 C 7.215288 5.984370 4.403821 3.775933 2.422086 28 C 7.410747 6.328440 5.212007 4.262551 2.793248 29 C 6.471332 5.548122 4.963819 3.755990 2.422413 30 C 5.105842 4.163581 3.787620 2.476936 1.402724 31 C 8.790371 7.742540 6.616434 5.692425 4.223143 32 H 6.503056 7.733994 9.818579 9.943504 11.276930 33 H 4.633008 5.281055 6.658541 7.250738 8.700362 34 H 3.895795 4.641847 6.315140 6.650585 8.024239 35 H 6.069180 7.174965 9.308406 9.056447 10.112709 36 H 1.084633 2.091307 4.463380 3.867592 4.921000 37 H 4.846320 3.493108 1.082138 2.235220 2.934470 38 H 6.194142 4.837824 2.718894 2.743798 2.167091 39 H 8.150282 6.874610 5.062663 4.654457 3.407378 40 H 6.957444 6.193416 5.909663 4.626244 3.408144 41 H 4.479136 3.775208 4.058912 2.666530 2.149933 42 H 2.689448 3.862766 6.050849 5.862055 7.054041 43 H 2.818203 3.514109 5.214920 5.409883 6.730353 26 27 28 29 30 26 C 0.000000 27 C 1.386691 0.000000 28 C 2.410584 1.401858 0.000000 29 C 2.794452 2.431801 1.402437 0.000000 30 C 2.420187 2.793817 2.410077 1.385871 0.000000 31 C 3.716756 2.450089 1.429896 2.451979 3.717134 32 H 12.417916 13.662197 13.869891 12.864892 11.540110 33 H 9.549148 10.905604 11.467867 10.779941 9.406900 34 H 9.058611 10.339851 10.693854 9.841778 8.489173 35 H 11.399274 12.436922 12.324909 11.151382 9.988757 36 H 6.240678 7.313221 7.305549 6.221337 4.923999 37 H 2.887196 4.217130 5.257132 5.292860 4.303574 38 H 1.085104 2.132222 3.387632 3.879407 3.410418 39 H 2.150481 1.084929 2.158541 3.413318 3.878712 40 H 3.879496 3.413236 2.158976 1.085072 2.150326 41 H 3.399000 3.878401 3.397820 2.148308 1.084667 42 H 8.218489 9.374653 9.518164 8.538223 7.255640 43 H 7.692078 8.955016 9.356865 8.590539 7.267473 31 32 33 34 35 31 C 0.000000 32 H 15.225244 0.000000 33 H 12.889034 4.164134 0.000000 34 H 12.082249 4.925182 3.519140 0.000000 35 H 13.541280 5.491689 6.993642 4.271423 0.000000 36 H 8.622352 6.664029 5.413173 4.528198 5.886036 37 H 6.588520 10.679747 7.286161 7.069935 10.242495 38 H 4.580240 12.423700 9.269022 8.991047 11.693136 39 H 2.670760 14.551899 11.623223 11.170921 13.428070 40 H 2.673315 13.203529 11.414884 10.343088 11.251261 41 H 4.597227 10.787314 8.978444 7.907791 9.084298 42 H 10.842149 4.591363 3.832774 4.506187 6.123718 43 H 10.734420 5.157299 2.778923 4.415111 7.178554 36 37 38 39 40 36 H 0.000000 37 H 5.543085 0.000000 38 H 6.588835 2.230402 0.000000 39 H 8.312198 4.667053 2.457872 0.000000 40 H 6.552400 6.316636 4.964408 4.306783 0.000000 41 H 4.123882 4.784026 4.303537 4.963314 2.484086 42 H 2.690235 7.025734 8.357125 10.287852 8.907290 43 H 3.392040 6.040857 7.605606 9.752619 9.155532 41 42 43 41 H 0.000000 42 H 6.558746 0.000000 43 H 6.797571 1.784603 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397432 0.0578597 0.0550214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6437580454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5989375895 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.002412 -0.001364 0.000713 Rot= 1.000000 0.000023 -0.000011 -0.000094 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3337 2677. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3006 2895. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532476 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 -0.000015611 0.000000307 2 9 0.000001788 0.000002963 0.000005814 3 9 0.000011502 0.000008645 0.000014452 4 8 -0.000010466 -0.000018269 -0.000010063 5 1 0.000009924 0.000001675 0.000002730 6 7 0.000010104 -0.000003001 0.000003489 7 7 0.000012622 0.000000363 0.000001976 8 7 -0.000019054 0.000003376 -0.000002653 9 7 -0.000000756 -0.000004450 -0.000011175 10 7 -0.000002279 0.000000306 0.000004786 11 6 -0.000013497 0.000001406 -0.000001579 12 6 0.000005830 0.000000250 -0.000010397 13 6 -0.000002402 -0.000007742 0.000003055 14 6 0.000023494 0.000025569 -0.000005935 15 6 0.000005141 -0.000010479 0.000016387 16 6 -0.000003700 0.000010435 -0.000004441 17 6 -0.000003814 -0.000019117 -0.000011178 18 6 -0.000000466 0.000012861 0.000001526 19 6 0.000010109 -0.000004895 0.000009516 20 6 -0.000025276 -0.000001601 -0.000022997 21 6 -0.000009553 0.000007705 -0.000004234 22 6 -0.000001365 0.000019924 0.000004986 23 6 0.000003320 0.000005009 0.000003287 24 6 -0.000002065 -0.000006228 0.000006565 25 6 -0.000000432 -0.000003781 0.000002627 26 6 0.000000899 -0.000001713 -0.000002669 27 6 0.000000237 -0.000001969 0.000004270 28 6 -0.000002666 0.000000265 0.000006391 29 6 -0.000000076 0.000001592 -0.000002627 30 6 0.000002341 0.000000812 0.000001651 31 6 0.000006543 -0.000003866 -0.000007858 32 1 -0.000001439 0.000001100 0.000000930 33 1 -0.000002234 0.000004090 -0.000000097 34 1 -0.000000685 0.000000556 0.000004062 35 1 -0.000002858 -0.000003485 0.000001603 36 1 0.000000069 -0.000000086 -0.000002552 37 1 0.000001143 0.000000541 -0.000000197 38 1 0.000000110 0.000001612 0.000000947 39 1 0.000001190 0.000000450 -0.000000795 40 1 0.000000683 -0.000001981 0.000000415 41 1 0.000000020 -0.000001420 0.000000279 42 1 0.000000038 -0.000003707 -0.000003211 43 1 -0.000002345 0.000001899 0.000002607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025569 RMS 0.000007647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020525 RMS 0.000003939 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= -2.40D-08 DEPred=-1.70D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.95D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00037 0.00543 0.00731 0.01004 0.01213 Eigenvalues --- 0.01284 0.01520 0.01583 0.01729 0.01793 Eigenvalues --- 0.01821 0.01834 0.02016 0.02055 0.02062 Eigenvalues --- 0.02094 0.02123 0.02127 0.02148 0.02157 Eigenvalues --- 0.02166 0.02167 0.02189 0.02195 0.02200 Eigenvalues --- 0.02254 0.02280 0.02332 0.02416 0.02481 Eigenvalues --- 0.02508 0.02559 0.02597 0.03727 0.05522 Eigenvalues --- 0.05551 0.06337 0.06532 0.07040 0.07949 Eigenvalues --- 0.08353 0.08410 0.09268 0.12721 0.13255 Eigenvalues --- 0.15748 0.15841 0.15956 0.15999 0.16001 Eigenvalues --- 0.16003 0.16008 0.16017 0.16104 0.16212 Eigenvalues --- 0.16353 0.17580 0.21242 0.22042 0.22397 Eigenvalues --- 0.22965 0.23279 0.23651 0.23702 0.23916 Eigenvalues --- 0.24180 0.24293 0.24893 0.24964 0.24975 Eigenvalues --- 0.25066 0.25260 0.25537 0.25894 0.26876 Eigenvalues --- 0.28759 0.28935 0.32635 0.33266 0.34333 Eigenvalues --- 0.34408 0.34900 0.35162 0.35270 0.35305 Eigenvalues --- 0.35320 0.35382 0.35460 0.35563 0.35732 Eigenvalues --- 0.35875 0.35990 0.36337 0.38935 0.39937 Eigenvalues --- 0.40436 0.41160 0.41566 0.42330 0.42670 Eigenvalues --- 0.43590 0.44558 0.44917 0.45364 0.45697 Eigenvalues --- 0.46425 0.46575 0.46707 0.47654 0.48212 Eigenvalues --- 0.49284 0.51253 0.51935 0.52234 0.52940 Eigenvalues --- 0.54046 0.54175 0.55825 0.56538 0.59807 Eigenvalues --- 0.63297 0.66349 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.92347222D-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: 2.12775 -1.12775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00195184 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000264 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 3.36082 0.00001 -0.00002 0.00003 0.00001 3.36083 R2 3.19271 0.00000 -0.00001 0.00001 -0.00000 3.19271 R3 2.54695 -0.00001 0.00001 -0.00001 -0.00000 2.54695 R4 2.58983 0.00002 0.00001 0.00001 0.00002 2.58986 R5 1.82717 -0.00001 -0.00001 -0.00000 -0.00001 1.82716 R6 2.66747 0.00002 -0.00003 0.00003 -0.00000 2.66747 R7 2.56907 0.00000 0.00000 -0.00000 0.00000 2.56907 R8 2.49407 -0.00000 -0.00000 -0.00001 -0.00001 2.49406 R9 2.55396 -0.00000 0.00000 -0.00000 0.00000 2.55396 R10 2.49471 0.00000 -0.00000 -0.00000 -0.00000 2.49471 R11 2.54516 0.00000 0.00000 0.00000 0.00001 2.54517 R12 2.71827 0.00000 -0.00001 0.00001 -0.00001 2.71826 R13 2.53410 -0.00000 -0.00001 -0.00001 -0.00002 2.53408 R14 2.53261 0.00001 0.00000 0.00001 0.00001 2.53262 R15 2.19741 0.00001 0.00000 -0.00000 0.00000 2.19741 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R18 2.92650 -0.00001 0.00003 -0.00002 0.00001 2.92651 R19 2.05557 -0.00000 -0.00000 -0.00000 -0.00000 2.05557 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95527 -0.00001 0.00005 -0.00002 0.00003 2.95530 R22 2.78691 0.00001 -0.00001 0.00001 0.00001 2.78692 R23 2.64037 -0.00000 -0.00001 0.00001 0.00000 2.64037 R24 2.63684 0.00000 -0.00002 0.00001 -0.00002 2.63682 R25 2.62450 -0.00000 -0.00000 -0.00000 -0.00000 2.62450 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64401 0.00001 -0.00000 0.00001 0.00001 2.64402 R28 2.60847 0.00000 0.00001 -0.00001 0.00000 2.60847 R29 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R30 2.58404 -0.00001 0.00001 -0.00001 -0.00001 2.58403 R31 2.61454 0.00001 0.00000 0.00001 0.00001 2.61455 R32 2.04966 -0.00000 -0.00000 0.00000 -0.00000 2.04965 R33 2.64851 -0.00000 0.00001 -0.00001 0.00000 2.64852 R34 2.04495 -0.00000 -0.00001 -0.00000 -0.00001 2.04493 R35 2.77699 0.00000 0.00002 0.00001 0.00003 2.77702 R36 2.64935 0.00000 0.00001 0.00000 0.00001 2.64936 R37 2.65076 0.00000 0.00001 0.00000 0.00001 2.65078 R38 2.62047 0.00000 -0.00001 0.00000 -0.00001 2.62046 R39 2.05055 -0.00000 -0.00001 -0.00000 -0.00001 2.05054 R40 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R41 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R42 2.65022 0.00000 -0.00000 0.00000 -0.00000 2.65022 R43 2.70211 -0.00000 -0.00001 -0.00000 -0.00001 2.70210 R44 2.61892 -0.00000 -0.00000 -0.00000 -0.00001 2.61891 R45 2.05049 -0.00000 -0.00000 0.00000 -0.00000 2.05049 R46 2.04972 -0.00000 -0.00001 -0.00000 -0.00001 2.04972 A1 1.55107 0.00000 -0.00000 -0.00000 -0.00000 1.55107 A2 1.89998 -0.00000 0.00002 -0.00001 0.00000 1.89999 A3 1.78699 -0.00000 0.00001 -0.00000 0.00000 1.78700 A4 1.78436 0.00000 0.00001 -0.00001 0.00000 1.78436 A5 1.91663 -0.00000 -0.00000 0.00000 -0.00000 1.91663 A6 2.10849 -0.00000 0.00001 -0.00001 0.00000 2.10849 A7 2.24944 0.00001 -0.00002 0.00003 0.00001 2.24945 A8 1.95624 0.00001 0.00002 0.00001 0.00004 1.95627 A9 2.01153 0.00000 -0.00001 0.00001 -0.00000 2.01153 A10 2.15068 0.00000 0.00001 -0.00000 0.00001 2.15069 A11 2.12094 -0.00000 -0.00000 -0.00000 -0.00001 2.12093 A12 1.92514 0.00000 -0.00000 0.00000 -0.00000 1.92514 A13 2.21919 0.00000 -0.00000 0.00000 0.00000 2.21919 A14 2.13886 -0.00000 0.00000 -0.00000 -0.00000 2.13886 A15 1.93128 0.00000 0.00001 0.00001 0.00002 1.93129 A16 1.88035 -0.00000 0.00002 -0.00002 0.00000 1.88036 A17 1.91757 0.00000 -0.00002 0.00002 0.00000 1.91758 A18 1.92826 0.00000 0.00001 -0.00001 -0.00000 1.92826 A19 1.88913 -0.00000 -0.00002 -0.00000 -0.00002 1.88910 A20 1.91746 0.00000 0.00001 -0.00000 0.00000 1.91747 A21 1.82873 -0.00001 -0.00001 -0.00001 -0.00002 1.82870 A22 1.95264 0.00000 -0.00002 0.00002 -0.00000 1.95263 A23 1.96029 0.00001 0.00001 -0.00001 0.00001 1.96030 A24 1.90524 0.00001 -0.00003 0.00002 -0.00001 1.90523 A25 1.94933 0.00001 -0.00004 0.00004 -0.00000 1.94933 A26 1.86840 -0.00001 0.00009 -0.00006 0.00003 1.86843 A27 2.08511 0.00000 -0.00007 0.00004 -0.00003 2.08508 A28 2.12252 0.00000 0.00004 -0.00002 0.00002 2.12253 A29 2.07060 -0.00000 0.00003 -0.00001 0.00001 2.07061 A30 2.07661 0.00000 -0.00001 0.00001 0.00000 2.07661 A31 2.13241 -0.00001 -0.00002 -0.00000 -0.00002 2.13239 A32 2.07212 0.00000 0.00003 -0.00001 0.00002 2.07215 A33 2.06773 0.00000 0.00000 0.00000 0.00001 2.06774 A34 2.09126 0.00000 -0.00000 0.00000 -0.00000 2.09126 A35 2.12305 -0.00001 0.00000 -0.00001 -0.00001 2.12304 A36 2.06521 0.00000 -0.00000 -0.00000 -0.00001 2.06521 A37 2.06894 -0.00000 0.00001 -0.00001 0.00000 2.06894 A38 2.14774 0.00000 -0.00000 0.00001 0.00001 2.14775 A39 2.10302 0.00000 0.00001 0.00001 0.00002 2.10304 A40 2.05802 -0.00000 0.00003 -0.00002 0.00001 2.05804 A41 2.10044 0.00000 -0.00001 0.00001 -0.00000 2.10044 A42 2.12340 0.00000 -0.00002 0.00000 -0.00001 2.12339 A43 2.22298 0.00001 -0.00003 -0.00000 -0.00003 2.22295 A44 2.04774 -0.00001 0.00002 -0.00001 0.00001 2.04775 A45 2.01247 -0.00000 0.00001 0.00001 0.00002 2.01249 A46 1.96734 -0.00001 -0.00000 -0.00001 -0.00002 1.96732 A47 2.19511 0.00000 0.00000 -0.00001 -0.00001 2.19511 A48 2.11935 0.00000 0.00000 0.00002 0.00003 2.11938 A49 1.94935 0.00000 0.00002 0.00000 0.00002 1.94937 A50 2.10243 -0.00000 -0.00008 0.00000 -0.00008 2.10235 A51 2.23126 -0.00000 0.00007 -0.00001 0.00006 2.23132 A52 2.00070 -0.00000 -0.00004 -0.00001 -0.00004 2.00066 A53 2.09590 0.00000 -0.00003 0.00001 -0.00002 2.09587 A54 2.18648 -0.00000 0.00007 -0.00000 0.00007 2.18655 A55 2.12166 0.00000 0.00006 0.00000 0.00007 2.12173 A56 2.07954 -0.00000 -0.00002 -0.00000 -0.00002 2.07952 A57 2.08198 -0.00000 -0.00004 -0.00000 -0.00004 2.08194 A58 2.10451 0.00000 0.00002 0.00000 0.00002 2.10453 A59 2.10659 0.00000 0.00006 -0.00000 0.00006 2.10665 A60 2.07202 -0.00000 -0.00008 -0.00000 -0.00008 2.07194 A61 2.08813 -0.00000 0.00001 0.00000 0.00001 2.08814 A62 2.10213 0.00000 -0.00001 0.00000 -0.00001 2.10213 A63 2.09292 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A64 2.09898 -0.00000 -0.00002 -0.00000 -0.00002 2.09896 A65 2.09112 -0.00000 0.00001 -0.00000 0.00001 2.09113 A66 2.09308 0.00000 0.00001 0.00000 0.00002 2.09310 A67 2.08770 0.00000 0.00001 0.00000 0.00001 2.08770 A68 2.09258 -0.00000 0.00001 -0.00000 0.00000 2.09258 A69 2.10291 0.00000 -0.00001 0.00000 -0.00001 2.10289 A70 2.10507 0.00000 0.00002 0.00000 0.00003 2.10509 A71 2.07800 -0.00000 -0.00001 -0.00000 -0.00002 2.07798 A72 2.10012 0.00000 -0.00001 0.00000 -0.00001 2.10011 A73 3.14117 -0.00000 0.00001 -0.00001 0.00000 3.14117 A74 3.14139 -0.00000 0.00012 -0.00010 0.00002 3.14141 D1 -0.00701 -0.00000 0.00001 -0.00010 -0.00008 -0.00709 D2 3.07844 -0.00000 0.00007 -0.00008 -0.00001 3.07842 D3 -0.00013 0.00000 0.00001 0.00010 0.00011 -0.00002 D4 3.12472 0.00000 0.00029 0.00003 0.00032 3.12504 D5 -2.87934 -0.00000 -0.00008 -0.00010 -0.00018 -2.87952 D6 -0.81727 0.00000 -0.00013 -0.00007 -0.00020 -0.81748 D7 1.28452 -0.00001 -0.00003 -0.00014 -0.00017 1.28435 D8 0.00373 0.00001 -0.00010 0.00011 0.00001 0.00374 D9 3.13663 0.00000 0.00001 -0.00003 -0.00002 3.13661 D10 -0.01149 -0.00000 0.00002 0.00001 0.00004 -0.01146 D11 3.12964 -0.00000 0.00007 -0.00007 0.00000 3.12964 D12 -0.01231 0.00000 -0.00010 0.00018 0.00008 -0.01224 D13 -3.02518 -0.00000 -0.00001 0.00003 0.00002 -3.02516 D14 0.00531 -0.00001 0.00013 -0.00018 -0.00006 0.00525 D15 -3.12776 -0.00000 0.00002 -0.00005 -0.00002 -3.12778 D16 0.01579 -0.00000 0.00005 -0.00012 -0.00007 0.01572 D17 -3.12537 -0.00000 0.00001 -0.00005 -0.00004 -3.12541 D18 3.01527 0.00000 -0.00005 0.00004 -0.00001 3.01526 D19 -0.12589 0.00000 -0.00009 0.00012 0.00003 -0.12587 D20 1.74791 0.00000 -0.00007 0.00006 -0.00001 1.74790 D21 -0.36174 0.00000 -0.00009 0.00008 -0.00001 -0.36176 D22 -2.45024 0.00000 -0.00010 0.00008 -0.00002 -2.45026 D23 -1.23790 -0.00000 0.00004 -0.00012 -0.00008 -1.23798 D24 2.93563 -0.00000 0.00002 -0.00010 -0.00009 2.93554 D25 0.84713 -0.00000 0.00001 -0.00010 -0.00009 0.84704 D26 0.01245 0.00000 -0.00004 0.00007 0.00003 0.01248 D27 -3.07576 0.00000 -0.00009 0.00006 -0.00003 -3.07579 D28 -0.01281 -0.00000 0.00005 0.00001 0.00006 -0.01276 D29 -3.13970 -0.00000 -0.00017 -0.00002 -0.00019 -3.13989 D30 1.20770 0.00000 -0.00017 0.00015 -0.00002 1.20768 D31 -0.88629 0.00000 -0.00012 0.00012 -0.00000 -0.88630 D32 -2.94897 0.00001 -0.00019 0.00016 -0.00003 -2.94900 D33 -2.99452 -0.00000 -0.00013 0.00013 -0.00001 -2.99453 D34 1.19467 -0.00000 -0.00009 0.00010 0.00001 1.19468 D35 -0.86801 0.00000 -0.00015 0.00013 -0.00002 -0.86802 D36 -0.89439 -0.00000 -0.00014 0.00012 -0.00002 -0.89441 D37 -2.98838 -0.00000 -0.00009 0.00009 -0.00000 -2.98838 D38 1.23213 0.00000 -0.00015 0.00013 -0.00003 1.23210 D39 -0.08490 0.00000 -0.00005 0.00002 -0.00003 -0.08493 D40 -3.11816 0.00000 -0.00004 0.00002 -0.00001 -3.11818 D41 1.93098 -0.00000 -0.00009 0.00003 -0.00006 1.93092 D42 -1.10228 -0.00000 -0.00008 0.00003 -0.00005 -1.10233 D43 -2.23946 0.00000 -0.00011 0.00006 -0.00005 -2.23951 D44 1.01047 0.00000 -0.00010 0.00006 -0.00004 1.01043 D45 0.13196 0.00000 0.00005 -0.00003 0.00002 0.13198 D46 -3.00992 0.00000 -0.00000 0.00001 0.00000 -3.00991 D47 -1.91682 0.00000 0.00008 -0.00004 0.00004 -1.91677 D48 1.22449 0.00000 0.00003 -0.00000 0.00003 1.22452 D49 2.28179 -0.00000 0.00009 -0.00005 0.00004 2.28182 D50 -0.86009 -0.00000 0.00003 -0.00001 0.00002 -0.86007 D51 -3.06317 0.00000 0.00003 0.00002 0.00005 -3.06312 D52 0.00890 0.00000 0.00002 0.00002 0.00004 0.00894 D53 -0.02668 0.00000 0.00002 0.00002 0.00003 -0.02664 D54 3.04539 0.00000 0.00001 0.00002 0.00003 3.04542 D55 0.02426 -0.00000 -0.00010 0.00006 -0.00005 0.02422 D56 3.11081 0.00000 -0.00008 -0.00003 -0.00011 3.11070 D57 -3.00987 -0.00000 -0.00008 0.00005 -0.00003 -3.00990 D58 0.07667 -0.00000 -0.00006 -0.00003 -0.00010 0.07658 D59 3.13772 0.00000 -0.00001 0.00003 0.00002 3.13774 D60 -0.05544 -0.00000 0.00004 -0.00000 0.00004 -0.05540 D61 0.06322 0.00000 -0.00000 0.00003 0.00003 0.06325 D62 -3.12993 -0.00000 0.00005 -0.00000 0.00005 -3.12989 D63 -3.10530 -0.00000 -0.00001 -0.00003 -0.00004 -3.10534 D64 0.08923 -0.00000 -0.00008 0.00002 -0.00006 0.08917 D65 0.08854 0.00000 -0.00006 0.00001 -0.00006 0.08848 D66 -3.00012 0.00000 -0.00013 0.00006 -0.00007 -3.00020 D67 -0.03853 -0.00000 0.00002 -0.00003 -0.00001 -0.03854 D68 3.04757 -0.00000 0.00009 -0.00008 0.00001 3.04759 D69 3.04161 0.00000 0.00007 -0.00005 0.00002 3.04162 D70 -0.04362 0.00000 0.00004 0.00004 0.00008 -0.04354 D71 0.07016 0.00000 -0.00011 0.00003 -0.00008 0.07007 D72 -3.13214 0.00000 -0.00005 0.00004 -0.00001 -3.13215 D73 -3.07116 0.00000 -0.00006 -0.00001 -0.00007 -3.07123 D74 0.00974 0.00000 -0.00000 0.00000 0.00000 0.00974 D75 0.00736 -0.00000 -0.00004 -0.00008 -0.00012 0.00724 D76 3.13337 -0.00000 0.00019 -0.00006 0.00013 3.13351 D77 -3.11595 -0.00000 -0.00034 -0.00001 -0.00035 -3.11630 D78 0.01006 0.00000 -0.00011 0.00002 -0.00009 0.00996 D79 -2.98275 -0.00000 -0.00320 -0.00001 -0.00320 -2.98596 D80 0.15655 -0.00000 -0.00317 -0.00002 -0.00319 0.15336 D81 0.17521 -0.00000 -0.00344 -0.00004 -0.00347 0.17174 D82 -2.96867 -0.00000 -0.00341 -0.00004 -0.00346 -2.97213 D83 -3.13858 -0.00000 -0.00008 -0.00000 -0.00008 -3.13867 D84 0.01611 -0.00000 -0.00033 0.00000 -0.00032 0.01578 D85 0.00531 0.00000 -0.00011 0.00001 -0.00010 0.00521 D86 -3.12319 -0.00000 -0.00035 0.00001 -0.00034 -3.12353 D87 3.13885 0.00000 0.00010 -0.00000 0.00009 3.13895 D88 -0.00071 0.00000 0.00004 0.00000 0.00004 -0.00067 D89 -0.00498 -0.00000 0.00012 -0.00001 0.00011 -0.00487 D90 3.13865 -0.00000 0.00006 -0.00001 0.00006 3.13870 D91 -0.00196 -0.00000 0.00001 -0.00000 0.00001 -0.00194 D92 -3.13907 -0.00000 -0.00006 0.00000 -0.00006 -3.13913 D93 3.12680 0.00000 0.00025 -0.00000 0.00025 3.12705 D94 -0.01031 0.00000 0.00018 -0.00000 0.00018 -0.01013 D95 -0.00178 -0.00000 0.00007 -0.00001 0.00006 -0.00172 D96 -3.14133 0.00000 0.00004 0.00000 0.00004 -3.14129 D97 3.13536 -0.00000 0.00014 -0.00001 0.00013 3.13549 D98 -0.00420 0.00000 0.00012 0.00000 0.00012 -0.00408 D99 0.00210 -0.00000 -0.00006 0.00000 -0.00005 0.00205 D100 -3.14119 0.00000 -0.00001 0.00001 -0.00001 -3.14120 D101 -3.14153 -0.00000 -0.00003 -0.00000 -0.00003 -3.14156 D102 -0.00164 0.00000 0.00001 -0.00000 0.00001 -0.00163 D103 0.00131 0.00000 -0.00004 0.00000 -0.00003 0.00127 D104 3.14084 -0.00000 0.00002 0.00000 0.00002 3.14086 D105 -3.13857 -0.00000 -0.00008 0.00000 -0.00008 -3.13865 D106 0.00096 -0.00000 -0.00002 -0.00000 -0.00002 0.00094 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.011932 0.000006 NO RMS Displacement 0.001952 0.000004 NO Predicted change in Energy=-1.461755D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182431 5.328804 7.763104 2 9 0 -0.087308 7.405304 1.278579 3 9 0 2.987715 10.137315 4.855396 4 8 0 2.689954 5.904285 5.077241 5 1 0 1.739821 5.733513 5.022801 6 7 0 4.833125 6.199807 1.547978 7 7 0 4.814095 8.211327 2.585143 8 7 0 4.679980 7.210264 3.483155 9 7 0 1.872951 7.710450 8.780629 10 7 0 -0.073239 9.163680 15.981335 11 6 0 4.905666 7.553401 1.444297 12 6 0 4.681924 6.023064 2.847118 13 6 0 4.403548 7.493294 4.866121 14 6 0 2.898485 7.297028 5.173629 15 6 0 2.052432 8.087092 4.122100 16 6 0 1.301936 7.384507 3.175864 17 6 0 0.629872 8.093594 2.188767 18 6 0 0.633173 9.492422 2.158657 19 6 0 1.412640 10.165509 3.077750 20 6 0 2.124861 9.476830 4.020235 21 6 0 2.540226 7.826265 6.502732 22 6 0 2.188741 7.102132 7.628044 23 6 0 1.760378 5.487743 9.391311 24 6 0 1.642044 6.832834 9.766845 25 6 0 1.278771 7.310780 11.108163 26 6 0 1.210491 6.439310 12.204260 27 6 0 0.862121 6.911792 13.460565 28 6 0 0.578268 8.273484 13.635012 29 6 0 0.647730 9.155019 12.546481 30 6 0 0.996529 8.672033 11.295204 31 6 0 0.219025 8.764698 14.928935 32 1 0 5.037263 8.069368 0.503099 33 1 0 4.571661 5.084375 3.368940 34 1 0 1.277131 6.301635 3.147553 35 1 0 -0.016677 9.999508 1.445503 36 1 0 2.548803 8.903536 6.628581 37 1 0 1.600497 4.610660 10.004641 38 1 0 1.440452 5.385132 12.089077 39 1 0 0.812191 6.235826 14.307704 40 1 0 0.427166 10.207929 12.688297 41 1 0 1.053105 9.343452 10.445210 42 1 0 4.700625 8.521637 5.059714 43 1 0 4.974394 6.815362 5.505229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177230 0.000000 3 F 5.676709 5.450987 0.000000 4 O 2.793316 4.939239 4.249285 0.000000 5 H 2.805166 4.489151 4.580254 0.966892 0.000000 6 N 6.812680 5.073111 5.463379 4.139591 4.675505 7 N 6.484279 5.136198 3.492727 4.005618 4.640355 8 N 5.300528 5.255970 3.648895 2.864768 3.632607 9 N 2.608327 7.759928 4.747613 4.200572 4.248209 10 N 9.345247 14.807535 11.580325 11.711454 11.625089 11 C 7.231331 4.997918 4.689429 4.563688 5.112754 12 C 5.558451 5.207349 4.881658 2.992574 3.670613 13 C 4.243923 5.748563 2.999257 2.346470 3.196375 14 C 3.330468 4.908981 2.859451 1.411563 1.951878 15 C 4.569678 3.623387 2.369787 2.466450 2.539354 16 C 5.103328 2.351621 3.638767 2.780807 2.515690 17 C 6.413090 1.347788 4.104525 4.168968 3.851456 18 C 7.151625 2.376907 3.637603 5.061938 4.853595 19 C 6.777819 3.620165 2.375222 4.877246 4.851068 20 C 5.587351 4.086758 1.370493 3.768245 3.894331 21 C 2.820260 5.862842 2.873137 2.397593 2.685230 22 C 1.778474 6.751890 4.187873 2.862280 2.976901 23 C 1.689512 8.538583 6.610553 4.432698 4.375467 24 C 2.563026 8.681534 6.070647 4.894149 4.870731 25 C 3.991774 9.924506 7.071555 6.351511 6.303331 26 C 4.679932 11.044814 8.416625 7.298593 7.235447 27 C 6.058889 12.228890 9.432449 8.639222 8.564728 28 C 6.761936 12.404763 9.293060 9.127308 9.053775 29 C 6.314739 11.426609 8.098965 8.398065 8.336974 30 C 5.005925 10.154412 6.898044 7.013643 6.966379 31 C 8.185931 13.721297 10.536884 10.551935 10.470549 32 H 8.268520 5.225283 5.236367 5.578550 6.062758 33 H 5.007678 5.609128 5.500058 2.670461 3.343045 34 H 4.803049 2.563756 4.533791 2.424387 2.013305 35 H 8.158654 2.600528 4.546728 6.106245 5.837898 36 H 3.768299 6.149496 2.204323 3.379658 3.644451 37 H 2.424637 9.316806 7.680040 5.209573 5.108712 38 H 4.389505 11.103243 8.792236 7.141191 7.081190 39 H 6.747744 13.112394 10.454696 9.425357 9.344637 40 H 7.151528 11.760147 8.241101 9.031597 8.972363 41 H 4.958474 9.438436 5.968162 6.581963 6.550249 42 H 4.883011 6.202216 2.363519 3.300551 4.067107 43 H 3.886246 6.620682 3.924863 2.496378 3.444648 6 7 8 9 10 6 N 0.000000 7 N 2.263246 0.000000 8 N 2.188466 1.351495 0.000000 9 N 7.959643 6.876428 6.016048 0.000000 10 N 15.529931 14.291640 13.513454 7.599322 0.000000 11 C 1.359495 1.320144 2.079812 7.940012 15.450177 12 C 1.319798 2.207848 1.346844 6.778212 14.317217 13 C 3.587160 2.426310 1.438442 4.666311 12.098752 14 C 4.253478 3.347501 2.457429 3.772676 11.363188 15 C 4.233226 3.162982 2.842725 4.677175 12.096238 16 C 4.064827 3.656206 3.396463 5.643198 13.001409 17 C 4.654500 4.204604 4.342704 6.718979 13.851873 18 C 5.371577 4.393541 4.831064 6.968715 13.844621 19 C 5.455888 3.953655 4.424176 6.225916 13.027433 20 C 4.917888 3.300450 3.457515 5.083788 12.165427 21 C 5.696696 4.546016 3.751780 2.376443 9.922842 22 C 6.691350 5.792551 4.837155 1.340980 8.896292 23 C 8.453797 7.941475 6.811568 2.307820 7.765506 24 C 8.839315 7.971135 6.989726 1.340204 6.855285 25 C 10.259865 9.270997 8.349795 2.435201 5.385997 26 C 11.257761 10.423695 9.417505 3.711590 4.830781 27 C 12.577183 11.643955 10.687088 4.854012 3.507161 28 C 12.980768 11.834091 11.000667 5.055516 2.592709 29 C 12.133337 10.838700 10.108659 4.215399 3.509714 30 C 10.762890 9.521094 8.759720 2.831227 4.831764 31 C 14.384665 13.182947 12.382337 6.453571 1.162820 32 H 2.151442 2.098776 3.121929 8.869002 16.336785 33 H 2.151385 3.232791 2.131709 6.592851 14.045936 34 H 3.900526 4.058736 3.538023 5.837063 13.218198 35 H 6.161883 5.275674 5.830137 7.912936 14.559953 36 H 6.191995 4.686160 4.159662 2.551773 9.716830 37 H 9.191867 8.851043 7.666220 3.343820 7.697548 38 H 11.103544 10.473472 9.374835 4.066938 5.631905 39 H 13.378334 12.543376 11.536039 5.817928 3.486740 40 H 12.632665 11.193985 10.573886 4.857733 3.490696 41 H 10.165224 8.786775 8.134797 2.471775 5.652402 42 H 4.211975 2.496531 2.050772 4.743309 11.936658 43 H 4.007331 3.240574 2.081205 4.598737 11.863473 11 12 13 14 15 11 C 0.000000 12 C 2.088037 0.000000 13 C 3.458990 2.513054 0.000000 14 C 4.242926 3.196294 1.548643 0.000000 15 C 3.949228 3.577712 2.536515 1.563879 0.000000 16 C 4.001714 3.658677 3.533949 2.558844 1.397223 17 C 4.373609 4.597787 4.665748 3.832821 2.400311 18 C 4.745978 5.376133 5.053969 4.363651 2.800778 19 C 4.657522 5.282165 4.391416 3.850795 2.412430 20 C 4.250637 4.454579 3.137252 2.584636 1.395347 21 C 5.590843 4.604554 2.502266 1.474773 2.444051 22 C 6.769347 5.498873 3.561825 2.562396 3.644224 23 C 8.792884 7.186686 5.611232 4.728387 5.882728 24 C 8.968570 7.601264 5.663851 4.784532 5.796958 25 C 10.324899 9.026878 6.982882 6.151614 7.071512 26 C 11.431199 9.989004 8.071851 7.281125 8.291282 27 C 12.694590 11.314857 9.313663 8.542160 9.487101 28 C 12.956019 11.759380 9.598693 8.827903 9.628260 29 C 11.998070 10.961820 8.709503 7.929500 8.607197 30 C 10.657067 9.590065 7.370911 6.556048 7.273961 31 C 14.327153 13.168307 10.972098 10.222502 10.982177 32 H 1.081385 3.131781 4.446281 5.194683 4.691130 33 H 3.148317 1.079627 2.841250 3.309419 3.991250 34 H 4.199317 3.429355 3.761383 2.779312 2.176853 35 H 5.496627 6.312962 6.125367 5.449815 3.886222 36 H 5.852731 5.210258 2.921494 2.195456 2.682426 37 H 9.636563 7.919609 6.524650 5.678030 6.847927 38 H 11.402650 9.814678 8.086741 7.321518 8.434917 39 H 13.563177 12.098146 10.179517 9.429215 10.426500 40 H 12.390764 11.509338 9.185168 8.429175 8.973247 41 H 9.953037 9.051204 6.765707 5.948348 6.523711 42 H 3.748434 3.337483 1.087761 2.181824 2.842688 43 H 4.128026 2.789055 1.092665 2.156702 3.473933 16 17 18 19 20 16 C 0.000000 17 C 1.388825 0.000000 18 C 2.434185 1.399156 0.000000 19 C 2.784933 2.386598 1.380344 0.000000 20 C 2.401662 2.739089 2.385551 1.367412 0.000000 21 C 3.577229 4.725591 5.028312 4.298141 3.009931 22 C 4.548413 5.744458 6.168264 5.540017 4.319671 23 C 6.514573 7.742424 8.343820 7.865334 6.700307 24 C 6.622767 7.748630 8.122546 7.476853 6.344079 25 C 7.932676 8.977165 9.234177 8.523787 7.459649 26 C 9.078198 10.167785 10.515176 9.859950 8.777292 27 C 10.304949 11.335961 11.595051 10.894613 9.863760 28 C 10.521775 11.447774 11.541037 10.757867 9.812437 29 C 9.558826 10.411973 10.393313 9.553169 8.659235 30 C 8.226462 9.132153 9.180499 8.362426 7.405809 31 C 11.883278 12.764445 12.797699 11.993230 11.096804 32 H 4.643853 4.718809 4.915482 4.915336 4.778418 33 H 4.002373 5.097637 6.033851 5.990170 5.069978 34 H 1.083526 2.132916 3.402017 3.866880 3.400306 35 H 3.401635 2.145455 1.089968 2.175945 3.389488 36 H 3.972830 4.904105 4.898637 3.935968 2.704045 37 H 7.376690 8.611667 9.291220 8.881073 7.730955 38 H 9.135757 10.296064 10.776584 10.200823 9.072850 39 H 11.201660 12.261858 12.579222 11.912801 10.865506 40 H 9.961090 10.712219 10.555933 9.661034 8.862955 41 H 7.532779 8.361227 8.298524 7.421894 6.515117 42 H 4.048832 4.999658 5.089472 4.176283 2.937255 43 H 4.385979 5.613169 6.100197 5.459142 4.172345 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 3.797465 2.428756 0.000000 24 C 3.528182 2.223930 1.401535 0.000000 25 C 4.802811 3.603167 2.550097 1.469536 0.000000 26 C 6.016582 4.726315 3.020023 2.506410 1.401981 27 C 7.215520 5.984518 4.403818 3.775988 2.422103 28 C 7.410715 6.328456 5.212172 4.262606 2.793289 29 C 6.471014 5.547980 4.964071 3.756006 2.422434 30 C 5.105498 4.163415 3.787873 2.476939 1.402731 31 C 8.790308 7.742539 6.616607 5.692474 4.223178 32 H 6.503068 7.733981 9.818507 9.943516 11.276928 33 H 4.633071 5.281062 6.658451 7.250720 8.700321 34 H 3.895784 4.641834 6.315098 6.650591 8.024319 35 H 6.069292 7.175129 9.308588 9.056705 10.113083 36 H 1.084631 2.091323 4.463400 3.867650 4.921028 37 H 4.846294 3.493089 1.082132 2.235247 2.934607 38 H 6.194827 4.838268 2.718607 2.743947 2.167130 39 H 8.150656 6.874826 5.062569 4.654512 3.407387 40 H 6.956907 6.193165 5.909969 4.626238 3.408156 41 H 4.478450 3.774865 4.059240 2.666501 2.149927 42 H 2.689455 3.862756 6.050810 5.862086 7.054006 43 H 2.818176 3.514036 5.214797 5.409827 6.730226 26 27 28 29 30 26 C 0.000000 27 C 1.386688 0.000000 28 C 2.410591 1.401859 0.000000 29 C 2.794439 2.431785 1.402436 0.000000 30 C 2.420168 2.793797 2.410079 1.385868 0.000000 31 C 3.716758 2.450091 1.429890 2.451984 3.717136 32 H 12.418472 13.662639 13.869803 12.864280 11.539509 33 H 9.549669 10.906009 11.467774 10.779361 9.406303 34 H 9.057998 10.339378 10.694082 9.842652 8.490097 35 H 11.398763 12.436559 12.325471 11.152861 9.990265 36 H 6.241129 7.313546 7.305481 6.220841 4.923467 37 H 2.886934 4.217086 5.257454 5.293384 4.304077 38 H 1.085099 2.132167 3.387603 3.879391 3.410428 39 H 2.150471 1.084928 2.158538 3.413304 3.878691 40 H 3.879482 3.413225 2.158976 1.085072 2.150316 41 H 3.398980 3.878377 3.397814 2.148296 1.084663 42 H 8.219590 9.375501 9.517938 8.536909 7.254261 43 H 7.693205 8.955862 9.356571 8.589135 7.265979 31 32 33 34 35 31 C 0.000000 32 H 15.225099 0.000000 33 H 12.888898 4.164134 0.000000 34 H 12.082517 4.925100 3.519185 0.000000 35 H 13.541907 5.491437 6.993639 4.271437 0.000000 36 H 8.622240 6.664067 5.413243 4.528199 5.886182 37 H 6.588867 10.679575 7.285928 7.069909 10.242742 38 H 4.580190 12.424856 9.270151 8.989855 11.691936 39 H 2.670762 14.552671 11.623941 11.170026 13.427157 40 H 2.673330 13.202481 11.413942 10.344437 11.253482 41 H 4.597221 10.786212 8.977392 7.909401 9.086780 42 H 10.841833 4.591362 3.832769 4.506115 6.123689 43 H 10.734043 5.157304 2.778892 4.415009 7.178507 36 37 38 39 40 36 H 0.000000 37 H 5.543090 0.000000 38 H 6.589736 2.229416 0.000000 39 H 8.312727 4.666791 2.457783 0.000000 40 H 6.551561 6.317289 4.964392 4.306777 0.000000 41 H 4.122778 4.784669 4.303560 4.963289 2.484062 42 H 2.690266 7.025584 8.359326 10.289324 8.905129 43 H 3.392032 6.040579 7.607980 9.754146 9.153320 41 42 43 41 H 0.000000 42 H 6.556169 0.000000 43 H 6.794936 1.784603 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397461 0.0578571 0.0550223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6383095650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5934904320 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.002698 -0.001533 0.000804 Rot= 1.000000 0.000026 -0.000011 -0.000104 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= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1949 1918. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2872 2048. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532477 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 0.000007722 -0.000013122 0.000007600 2 9 0.000002481 0.000002629 0.000005311 3 9 0.000007407 0.000003316 0.000011063 4 8 -0.000008088 -0.000018065 -0.000009662 5 1 0.000004687 0.000001252 -0.000001235 6 7 0.000012456 -0.000002420 -0.000001200 7 7 0.000002301 0.000000274 0.000001906 8 7 -0.000010482 0.000000605 -0.000003908 9 7 0.000002268 -0.000003463 -0.000010447 10 7 -0.000002095 -0.000000602 0.000002547 11 6 -0.000008548 0.000000906 0.000000217 12 6 -0.000002249 0.000004057 -0.000006149 13 6 -0.000003869 -0.000006649 0.000005840 14 6 0.000022073 0.000030578 -0.000007973 15 6 0.000005598 -0.000018436 0.000019861 16 6 -0.000002215 0.000010877 -0.000002761 17 6 -0.000003194 -0.000014711 -0.000011368 18 6 0.000000366 0.000008989 0.000003036 19 6 0.000006093 -0.000003475 0.000008212 20 6 -0.000015339 0.000003960 -0.000021320 21 6 -0.000009658 0.000002038 -0.000005191 22 6 -0.000006432 0.000019560 0.000003724 23 6 -0.000004592 0.000003802 -0.000003493 24 6 0.000002088 -0.000005888 0.000010369 25 6 0.000000144 -0.000001852 0.000001304 26 6 0.000001555 -0.000001937 -0.000003416 27 6 -0.000000315 0.000000601 0.000004279 28 6 -0.000001667 -0.000002081 0.000002429 29 6 -0.000000549 0.000001589 -0.000000679 30 6 0.000001902 -0.000001575 -0.000000069 31 6 0.000006049 -0.000001778 -0.000003031 32 1 -0.000001150 0.000000570 0.000000049 33 1 -0.000002781 0.000003336 0.000000467 34 1 -0.000001796 -0.000000470 0.000003191 35 1 -0.000003780 -0.000002557 0.000001618 36 1 0.000000832 0.000001007 -0.000001922 37 1 0.000000658 -0.000000023 0.000000720 38 1 0.000000589 0.000000742 0.000000294 39 1 0.000001224 -0.000000073 -0.000000428 40 1 0.000000571 -0.000001644 0.000000459 41 1 0.000000093 -0.000000714 0.000000113 42 1 0.000000678 -0.000001393 -0.000002841 43 1 -0.000001038 0.000002241 0.000002482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030578 RMS 0.000006990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018102 RMS 0.000003854 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= -1.82D-08 DEPred=-1.46D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.74D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00026 0.00541 0.00670 0.01012 0.01222 Eigenvalues --- 0.01288 0.01515 0.01587 0.01665 0.01793 Eigenvalues --- 0.01824 0.01836 0.02017 0.02055 0.02062 Eigenvalues --- 0.02117 0.02124 0.02128 0.02159 0.02166 Eigenvalues --- 0.02166 0.02183 0.02195 0.02200 0.02240 Eigenvalues --- 0.02266 0.02302 0.02401 0.02434 0.02505 Eigenvalues --- 0.02535 0.02587 0.03030 0.03748 0.05519 Eigenvalues --- 0.05526 0.06448 0.06529 0.07005 0.07967 Eigenvalues --- 0.08283 0.08358 0.09318 0.12716 0.13306 Eigenvalues --- 0.15737 0.15816 0.15961 0.15998 0.16000 Eigenvalues --- 0.16003 0.16009 0.16012 0.16088 0.16183 Eigenvalues --- 0.16380 0.17258 0.20714 0.22044 0.22557 Eigenvalues --- 0.22951 0.23141 0.23640 0.23703 0.23962 Eigenvalues --- 0.24084 0.24291 0.24855 0.24957 0.24987 Eigenvalues --- 0.25018 0.25355 0.25549 0.25894 0.26609 Eigenvalues --- 0.28158 0.28883 0.32950 0.33235 0.34331 Eigenvalues --- 0.34426 0.34899 0.35153 0.35269 0.35307 Eigenvalues --- 0.35329 0.35383 0.35458 0.35570 0.35735 Eigenvalues --- 0.35866 0.35989 0.36294 0.39537 0.40149 Eigenvalues --- 0.40486 0.41175 0.41576 0.42330 0.42883 Eigenvalues --- 0.43671 0.44568 0.44921 0.45473 0.45607 Eigenvalues --- 0.46427 0.46532 0.46746 0.47351 0.48282 Eigenvalues --- 0.49128 0.51325 0.51986 0.52333 0.52994 Eigenvalues --- 0.54075 0.54286 0.55681 0.56547 0.59015 Eigenvalues --- 0.60297 0.66536 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.16592431D-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: 1.76266 -0.76266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00146297 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000150 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 3.36083 0.00001 0.00000 0.00003 0.00003 3.36086 R2 3.19271 0.00000 -0.00000 -0.00000 -0.00000 3.19271 R3 2.54695 -0.00001 -0.00000 -0.00001 -0.00001 2.54694 R4 2.58986 0.00001 0.00002 0.00002 0.00003 2.58989 R5 1.82716 -0.00000 -0.00001 -0.00000 -0.00001 1.82715 R6 2.66747 0.00002 -0.00000 0.00002 0.00002 2.66749 R7 2.56907 -0.00000 0.00000 0.00000 0.00000 2.56908 R8 2.49406 -0.00000 -0.00001 -0.00000 -0.00001 2.49405 R9 2.55396 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R10 2.49471 0.00000 -0.00000 0.00000 -0.00000 2.49471 R11 2.54517 -0.00000 0.00001 -0.00000 0.00000 2.54517 R12 2.71826 0.00000 -0.00000 -0.00000 -0.00001 2.71826 R13 2.53408 -0.00000 -0.00002 -0.00001 -0.00002 2.53406 R14 2.53262 0.00001 0.00001 0.00000 0.00001 2.53263 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R18 2.92651 -0.00001 0.00001 -0.00004 -0.00003 2.92648 R19 2.05557 -0.00000 -0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95530 -0.00002 0.00003 -0.00003 -0.00001 2.95530 R22 2.78692 0.00001 0.00000 0.00001 0.00002 2.78694 R23 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R24 2.63682 0.00000 -0.00001 0.00000 -0.00001 2.63682 R25 2.62450 -0.00000 -0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R27 2.64402 0.00001 0.00001 0.00001 0.00002 2.64404 R28 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R29 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R30 2.58403 -0.00001 -0.00000 -0.00001 -0.00002 2.58402 R31 2.61455 0.00001 0.00001 0.00001 0.00001 2.61456 R32 2.04965 0.00000 -0.00000 0.00000 -0.00000 2.04965 R33 2.64852 -0.00000 0.00000 -0.00001 -0.00000 2.64851 R34 2.04493 0.00000 -0.00001 0.00000 -0.00001 2.04492 R35 2.77702 0.00000 0.00002 -0.00000 0.00002 2.77704 R36 2.64936 -0.00000 0.00001 -0.00000 0.00001 2.64937 R37 2.65078 -0.00000 0.00001 -0.00000 0.00001 2.65079 R38 2.62046 0.00000 -0.00001 0.00000 -0.00000 2.62046 R39 2.05054 -0.00000 -0.00001 -0.00000 -0.00001 2.05053 R40 2.64913 -0.00000 0.00000 -0.00000 0.00000 2.64913 R41 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R42 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R43 2.70210 -0.00000 -0.00001 -0.00000 -0.00001 2.70209 R44 2.61891 0.00000 -0.00001 -0.00000 -0.00001 2.61890 R45 2.05049 -0.00000 -0.00000 -0.00000 -0.00000 2.05049 R46 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04971 A1 1.55107 0.00000 -0.00000 -0.00000 -0.00000 1.55106 A2 1.89999 -0.00000 0.00000 -0.00000 0.00000 1.89999 A3 1.78700 -0.00000 0.00000 -0.00000 0.00000 1.78700 A4 1.78436 0.00000 0.00000 -0.00000 0.00000 1.78436 A5 1.91663 -0.00000 -0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 -0.00000 0.00000 -0.00001 -0.00001 2.10849 A7 2.24945 0.00001 0.00001 0.00001 0.00002 2.24947 A8 1.95627 0.00001 0.00003 0.00001 0.00004 1.95631 A9 2.01153 0.00000 -0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 -0.00000 0.00001 0.00000 0.00001 2.15070 A11 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A12 1.92514 0.00000 -0.00000 0.00000 0.00000 1.92514 A13 2.21919 0.00000 0.00000 0.00001 0.00001 2.21920 A14 2.13886 -0.00000 -0.00000 -0.00001 -0.00001 2.13885 A15 1.93129 -0.00000 0.00001 -0.00003 -0.00001 1.93128 A16 1.88036 -0.00000 0.00000 -0.00001 -0.00001 1.88035 A17 1.91758 0.00000 0.00000 0.00002 0.00003 1.91760 A18 1.92826 0.00000 -0.00000 0.00001 0.00000 1.92826 A19 1.88910 -0.00000 -0.00002 0.00001 -0.00001 1.88909 A20 1.91747 -0.00000 0.00000 0.00000 0.00001 1.91747 A21 1.82870 -0.00001 -0.00002 -0.00001 -0.00003 1.82868 A22 1.95263 -0.00000 -0.00000 -0.00001 -0.00002 1.95262 A23 1.96030 0.00001 0.00000 0.00005 0.00005 1.96035 A24 1.90523 0.00001 -0.00001 0.00001 0.00001 1.90524 A25 1.94933 0.00001 -0.00000 0.00004 0.00004 1.94937 A26 1.86843 -0.00001 0.00002 -0.00007 -0.00005 1.86838 A27 2.08508 0.00001 -0.00002 0.00003 0.00000 2.08508 A28 2.12253 -0.00000 0.00001 -0.00002 -0.00000 2.12253 A29 2.07061 -0.00000 0.00001 -0.00001 -0.00000 2.07061 A30 2.07661 0.00000 0.00000 0.00001 0.00001 2.07662 A31 2.13239 -0.00000 -0.00002 -0.00000 -0.00002 2.13236 A32 2.07215 -0.00000 0.00002 -0.00000 0.00001 2.07216 A33 2.06774 0.00000 0.00001 0.00000 0.00001 2.06775 A34 2.09126 0.00000 -0.00000 0.00000 0.00000 2.09126 A35 2.12304 -0.00000 -0.00001 -0.00001 -0.00001 2.12303 A36 2.06521 0.00000 -0.00000 0.00000 -0.00000 2.06520 A37 2.06894 -0.00000 0.00000 -0.00001 -0.00001 2.06893 A38 2.14775 0.00000 0.00000 0.00001 0.00001 2.14776 A39 2.10304 -0.00000 0.00001 -0.00001 0.00000 2.10304 A40 2.05804 -0.00001 0.00001 -0.00002 -0.00001 2.05803 A41 2.10044 0.00000 -0.00000 0.00001 0.00001 2.10045 A42 2.12339 0.00000 -0.00001 0.00001 0.00000 2.12339 A43 2.22295 0.00002 -0.00002 0.00004 0.00002 2.22297 A44 2.04775 -0.00001 0.00001 -0.00003 -0.00002 2.04772 A45 2.01249 -0.00001 0.00002 -0.00001 0.00000 2.01249 A46 1.96732 -0.00001 -0.00001 -0.00001 -0.00002 1.96730 A47 2.19511 0.00001 -0.00001 0.00001 0.00000 2.19511 A48 2.11938 0.00000 0.00002 -0.00000 0.00002 2.11939 A49 1.94937 0.00000 0.00002 0.00000 0.00002 1.94939 A50 2.10235 -0.00000 -0.00006 0.00001 -0.00005 2.10230 A51 2.23132 -0.00000 0.00004 -0.00001 0.00004 2.23136 A52 2.00066 -0.00000 -0.00003 -0.00000 -0.00003 2.00063 A53 2.09587 0.00000 -0.00002 0.00000 -0.00002 2.09586 A54 2.18655 -0.00000 0.00005 -0.00000 0.00005 2.18660 A55 2.12173 0.00000 0.00005 0.00000 0.00005 2.12178 A56 2.07952 -0.00000 -0.00002 -0.00000 -0.00002 2.07950 A57 2.08194 -0.00000 -0.00003 0.00000 -0.00003 2.08190 A58 2.10453 0.00000 0.00002 -0.00000 0.00001 2.10454 A59 2.10665 0.00000 0.00005 -0.00000 0.00005 2.10669 A60 2.07194 -0.00000 -0.00006 0.00000 -0.00006 2.07188 A61 2.08814 -0.00000 0.00001 -0.00000 0.00001 2.08815 A62 2.10213 0.00000 -0.00001 0.00000 -0.00001 2.10212 A63 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A64 2.09896 -0.00000 -0.00002 0.00000 -0.00002 2.09894 A65 2.09113 -0.00000 0.00001 -0.00000 0.00001 2.09113 A66 2.09310 0.00000 0.00001 0.00000 0.00001 2.09311 A67 2.08770 -0.00000 0.00001 -0.00000 0.00001 2.08771 A68 2.09258 -0.00000 0.00000 -0.00000 0.00000 2.09259 A69 2.10289 0.00000 -0.00001 0.00000 -0.00001 2.10289 A70 2.10509 0.00000 0.00002 -0.00000 0.00002 2.10511 A71 2.07798 -0.00000 -0.00001 -0.00000 -0.00001 2.07797 A72 2.10011 -0.00000 -0.00001 0.00000 -0.00001 2.10010 A73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A74 3.14141 -0.00000 0.00002 -0.00003 -0.00001 3.14140 D1 -0.00709 0.00000 -0.00006 0.00020 0.00014 -0.00695 D2 3.07842 0.00000 -0.00001 0.00010 0.00009 3.07851 D3 -0.00002 -0.00000 0.00008 -0.00020 -0.00012 -0.00014 D4 3.12504 -0.00000 0.00024 -0.00006 0.00019 3.12522 D5 -2.87952 0.00000 -0.00014 0.00003 -0.00011 -2.87963 D6 -0.81748 0.00001 -0.00015 0.00003 -0.00012 -0.81760 D7 1.28435 -0.00001 -0.00013 -0.00003 -0.00016 1.28419 D8 0.00374 0.00001 0.00001 -0.00006 -0.00005 0.00369 D9 3.13661 0.00000 -0.00001 0.00005 0.00004 3.13664 D10 -0.01146 -0.00001 0.00003 -0.00005 -0.00003 -0.01148 D11 3.12964 -0.00000 0.00000 0.00002 0.00002 3.12966 D12 -0.01224 -0.00000 0.00006 -0.00017 -0.00011 -0.01235 D13 -3.02516 -0.00000 0.00001 -0.00019 -0.00018 -3.02534 D14 0.00525 -0.00000 -0.00004 0.00014 0.00010 0.00535 D15 -3.12778 0.00000 -0.00002 0.00004 0.00002 -3.12777 D16 0.01572 0.00000 -0.00006 0.00015 0.00009 0.01581 D17 -3.12541 0.00000 -0.00003 0.00008 0.00005 -3.12536 D18 3.01526 0.00001 -0.00001 0.00017 0.00016 3.01542 D19 -0.12587 0.00000 0.00002 0.00010 0.00012 -0.12575 D20 1.74790 0.00000 -0.00000 -0.00000 -0.00001 1.74790 D21 -0.36176 0.00000 -0.00001 0.00001 -0.00000 -0.36176 D22 -2.45026 0.00000 -0.00002 0.00000 -0.00002 -2.45028 D23 -1.23798 -0.00000 -0.00006 -0.00003 -0.00009 -1.23807 D24 2.93554 -0.00000 -0.00006 -0.00001 -0.00008 2.93547 D25 0.84704 -0.00000 -0.00007 -0.00002 -0.00009 0.84695 D26 0.01248 -0.00000 0.00002 -0.00014 -0.00012 0.01236 D27 -3.07579 -0.00000 -0.00002 -0.00005 -0.00007 -3.07586 D28 -0.01276 -0.00000 0.00004 -0.00001 0.00003 -0.01273 D29 -3.13989 0.00000 -0.00014 0.00004 -0.00010 -3.13999 D30 1.20768 -0.00000 -0.00002 0.00002 0.00000 1.20768 D31 -0.88630 0.00000 -0.00000 0.00003 0.00003 -0.88626 D32 -2.94900 0.00001 -0.00002 0.00009 0.00007 -2.94893 D33 -2.99453 -0.00000 -0.00001 -0.00001 -0.00002 -2.99455 D34 1.19468 -0.00000 0.00001 0.00000 0.00001 1.19469 D35 -0.86802 0.00000 -0.00001 0.00006 0.00005 -0.86798 D36 -0.89441 -0.00000 -0.00002 0.00000 -0.00001 -0.89442 D37 -2.98838 -0.00000 -0.00000 0.00002 0.00001 -2.98837 D38 1.23210 0.00000 -0.00002 0.00007 0.00005 1.23215 D39 -0.08493 0.00000 -0.00002 0.00011 0.00009 -0.08484 D40 -3.11818 0.00000 -0.00001 0.00011 0.00010 -3.11807 D41 1.93092 -0.00000 -0.00005 0.00010 0.00005 1.93097 D42 -1.10233 -0.00000 -0.00004 0.00010 0.00007 -1.10226 D43 -2.23951 0.00000 -0.00004 0.00011 0.00007 -2.23944 D44 1.01043 0.00000 -0.00003 0.00011 0.00008 1.01051 D45 0.13198 0.00000 0.00001 0.00011 0.00012 0.13210 D46 -3.00991 0.00000 0.00000 0.00011 0.00011 -3.00980 D47 -1.91677 0.00000 0.00003 0.00007 0.00010 -1.91667 D48 1.22452 0.00000 0.00002 0.00007 0.00009 1.22461 D49 2.28182 -0.00000 0.00003 0.00008 0.00010 2.28193 D50 -0.86007 -0.00000 0.00002 0.00007 0.00009 -0.85998 D51 -3.06312 -0.00000 0.00004 -0.00000 0.00003 -3.06309 D52 0.00894 0.00000 0.00003 0.00002 0.00005 0.00899 D53 -0.02664 0.00000 0.00003 -0.00001 0.00002 -0.02662 D54 3.04542 0.00000 0.00002 0.00001 0.00003 3.04545 D55 0.02422 -0.00000 -0.00003 -0.00002 -0.00006 0.02416 D56 3.11070 0.00000 -0.00008 0.00002 -0.00007 3.11063 D57 -3.00990 -0.00000 -0.00002 -0.00002 -0.00004 -3.00995 D58 0.07658 0.00000 -0.00007 0.00002 -0.00005 0.07653 D59 3.13774 0.00000 0.00002 0.00000 0.00002 3.13776 D60 -0.05540 -0.00000 0.00003 -0.00002 0.00001 -0.05539 D61 0.06325 -0.00000 0.00002 -0.00001 0.00001 0.06326 D62 -3.12989 -0.00000 0.00004 -0.00004 -0.00000 -3.12989 D63 -3.10534 -0.00000 -0.00003 0.00001 -0.00001 -3.10535 D64 0.08917 0.00000 -0.00004 0.00002 -0.00002 0.08915 D65 0.08848 0.00000 -0.00004 0.00004 -0.00000 0.08848 D66 -3.00020 0.00000 -0.00006 0.00005 -0.00001 -3.00020 D67 -0.03854 -0.00000 -0.00000 -0.00003 -0.00003 -0.03857 D68 3.04759 -0.00000 0.00001 -0.00004 -0.00003 3.04756 D69 3.04162 0.00000 0.00001 0.00004 0.00005 3.04167 D70 -0.04354 -0.00000 0.00006 -0.00000 0.00006 -0.04348 D71 0.07007 0.00000 -0.00006 0.00015 0.00009 0.07016 D72 -3.13215 0.00000 -0.00001 0.00004 0.00003 -3.13211 D73 -3.07123 0.00000 -0.00005 0.00015 0.00010 -3.07113 D74 0.00974 0.00000 0.00000 0.00004 0.00005 0.00978 D75 0.00724 0.00000 -0.00009 0.00017 0.00008 0.00732 D76 3.13351 0.00000 0.00010 0.00011 0.00021 3.13372 D77 -3.11630 0.00000 -0.00027 0.00001 -0.00025 -3.11655 D78 0.00996 -0.00000 -0.00007 -0.00005 -0.00012 0.00984 D79 -2.98596 -0.00000 -0.00244 -0.00005 -0.00249 -2.98845 D80 0.15336 -0.00000 -0.00243 -0.00004 -0.00248 0.15088 D81 0.17174 -0.00000 -0.00265 0.00001 -0.00263 0.16910 D82 -2.97213 -0.00000 -0.00264 0.00002 -0.00262 -2.97475 D83 -3.13867 0.00000 -0.00006 0.00001 -0.00006 -3.13872 D84 0.01578 -0.00000 -0.00025 0.00001 -0.00024 0.01554 D85 0.00521 0.00000 -0.00007 0.00000 -0.00007 0.00513 D86 -3.12353 -0.00000 -0.00026 -0.00000 -0.00026 -3.12379 D87 3.13895 -0.00000 0.00007 -0.00001 0.00006 3.13901 D88 -0.00067 -0.00000 0.00003 -0.00001 0.00002 -0.00064 D89 -0.00487 -0.00000 0.00008 -0.00000 0.00008 -0.00479 D90 3.13870 -0.00000 0.00004 -0.00000 0.00004 3.13874 D91 -0.00194 -0.00000 0.00001 0.00000 0.00001 -0.00193 D92 -3.13913 0.00000 -0.00004 0.00000 -0.00004 -3.13917 D93 3.12705 0.00000 0.00019 0.00000 0.00019 3.12724 D94 -0.01013 0.00000 0.00014 0.00000 0.00014 -0.01000 D95 -0.00172 0.00000 0.00005 -0.00000 0.00004 -0.00167 D96 -3.14129 0.00000 0.00003 -0.00001 0.00003 -3.14126 D97 3.13549 -0.00000 0.00010 -0.00000 0.00010 3.13559 D98 -0.00408 0.00000 0.00009 -0.00000 0.00008 -0.00400 D99 0.00205 -0.00000 -0.00004 0.00000 -0.00004 0.00201 D100 -3.14120 0.00000 -0.00001 0.00000 -0.00000 -3.14120 D101 -3.14156 -0.00000 -0.00003 0.00000 -0.00002 -3.14159 D102 -0.00163 0.00000 0.00001 0.00001 0.00001 -0.00162 D103 0.00127 0.00000 -0.00003 0.00000 -0.00002 0.00125 D104 3.14086 0.00000 0.00002 -0.00000 0.00001 3.14088 D105 -3.13865 -0.00000 -0.00006 -0.00000 -0.00006 -3.13871 D106 0.00094 -0.00000 -0.00002 -0.00000 -0.00002 0.00092 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.008979 0.000006 NO RMS Displacement 0.001463 0.000004 NO Predicted change in Energy=-1.082974D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183468 5.328729 7.763357 2 9 0 -0.087470 7.404226 1.278680 3 9 0 2.986866 10.137344 4.855276 4 8 0 2.690472 5.904234 5.077220 5 1 0 1.740398 5.733122 5.022889 6 7 0 4.833649 6.200469 1.547958 7 7 0 4.813731 8.211988 2.585105 8 7 0 4.679976 7.210877 3.483116 9 7 0 1.872798 7.710327 8.780600 10 7 0 -0.073149 9.163986 15.981261 11 6 0 4.905715 7.554089 1.444278 12 6 0 4.682380 6.023677 2.847080 13 6 0 4.403492 7.493817 4.866087 14 6 0 2.898513 7.297061 5.173615 15 6 0 2.052178 8.086809 4.122083 16 6 0 1.301852 7.383951 3.175914 17 6 0 0.629561 8.092773 2.188784 18 6 0 0.632483 9.491608 2.158576 19 6 0 1.411796 10.164969 3.077600 20 6 0 2.124198 9.476558 4.020133 21 6 0 2.540033 7.826246 6.502690 22 6 0 2.188878 7.102061 7.628081 23 6 0 1.761135 5.487651 9.391492 24 6 0 1.642204 6.832722 9.766907 25 6 0 1.278806 7.310697 11.108193 26 6 0 1.207943 6.438856 12.203836 27 6 0 0.859568 6.911437 13.460101 28 6 0 0.578295 8.273608 13.634994 29 6 0 0.650285 9.155500 12.546917 30 6 0 0.999057 8.672410 11.295676 31 6 0 0.219092 8.764923 14.928884 32 1 0 5.037190 8.070105 0.503091 33 1 0 4.572416 5.084953 3.368902 34 1 0 1.277353 6.301071 3.147705 35 1 0 -0.017526 9.998458 1.445402 36 1 0 2.548151 8.903532 6.628434 37 1 0 1.601813 4.610533 10.004907 38 1 0 1.435701 5.384237 12.088352 39 1 0 0.807604 6.235158 14.306866 40 1 0 0.431712 10.208781 12.689056 41 1 0 1.057584 9.344113 10.446042 42 1 0 4.700237 8.522257 5.059660 43 1 0 4.974560 6.816077 5.505202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177456 0.000000 3 F 5.676721 5.451010 0.000000 4 O 2.793491 4.939214 4.249274 0.000000 5 H 2.805354 4.489186 4.580278 0.966887 0.000000 6 N 6.812823 5.073357 5.463327 4.139643 4.675655 7 N 6.484270 5.136243 3.492579 4.005571 4.640360 8 N 5.300518 5.255993 3.648788 2.864718 3.632599 9 N 2.608315 7.759842 4.747603 4.200665 4.248207 10 N 9.345345 14.807526 11.580098 11.711606 11.625219 11 C 7.231432 4.998177 4.689360 4.563726 5.112886 12 C 5.558533 5.207423 4.881586 2.992572 3.670670 13 C 4.243852 5.748587 2.999198 2.346442 3.196358 14 C 3.330523 4.908981 2.859432 1.411574 1.951885 15 C 4.569805 3.623389 2.369790 2.466443 2.539390 16 C 5.103510 2.351621 3.638777 2.780789 2.515726 17 C 6.413300 1.347783 4.104551 4.168946 3.851501 18 C 7.151830 2.376912 3.637620 5.061921 4.853656 19 C 6.777979 3.620167 2.375234 4.877228 4.851123 20 C 5.587461 4.086759 1.370510 3.768235 3.894372 21 C 2.820285 5.862776 2.873118 2.397651 2.685218 22 C 1.778492 6.751885 4.187861 2.862391 2.976937 23 C 1.689510 8.538636 6.610546 4.432849 4.375543 24 C 2.563041 8.681497 6.070648 4.894296 4.870778 25 C 3.991809 9.924453 7.071519 6.351659 6.303391 26 C 4.679946 11.043960 8.416931 7.298793 7.235163 27 C 6.058925 12.228113 9.432650 8.639408 8.564511 28 C 6.762028 12.404739 9.292910 9.127471 9.053889 29 C 6.314846 11.427353 8.098455 8.398182 8.337387 30 C 5.006028 10.155247 6.897549 7.013764 6.966840 31 C 8.186024 13.721280 10.536683 10.552088 10.470670 32 H 8.268635 5.225617 5.236298 5.578597 6.062912 33 H 5.007767 5.609152 5.499994 2.670446 3.343070 34 H 4.803201 2.563775 4.533787 2.424337 2.013279 35 H 8.158879 2.600524 4.546746 6.106228 5.837962 36 H 3.768323 6.149331 2.204281 3.379690 3.644412 37 H 2.424598 9.316943 7.680020 5.209697 5.108808 38 H 4.389513 11.101775 8.792925 7.141486 7.080631 39 H 6.747750 13.111121 10.455085 9.425555 9.344217 40 H 7.151648 11.761452 8.240269 9.031676 8.972976 41 H 4.958601 9.440065 5.967245 6.582047 6.551037 42 H 4.882901 6.202253 2.363456 3.300532 4.067097 43 H 3.886085 6.620691 3.924812 2.496334 3.444593 6 7 8 9 10 6 N 0.000000 7 N 2.263245 0.000000 8 N 2.188464 1.351494 0.000000 9 N 7.959737 6.876402 6.016064 0.000000 10 N 15.529949 14.291427 13.513344 7.599300 0.000000 11 C 1.359497 1.320144 2.079811 7.940064 15.450073 12 C 1.319793 2.207848 1.346846 6.778289 14.317238 13 C 3.587166 2.426303 1.438439 4.666337 12.098631 14 C 4.253546 3.347467 2.457401 3.772694 11.363160 15 C 4.233318 3.162934 2.842685 4.677146 12.096174 16 C 4.065029 3.656227 3.396476 5.643137 13.001386 17 C 4.654656 4.204588 4.342683 6.718924 13.851849 18 C 5.371615 4.393426 4.830977 6.968683 13.844561 19 C 5.455836 3.953461 4.424037 6.225913 13.027336 20 C 4.917878 3.300307 3.457411 5.083780 12.165304 21 C 5.696770 4.545984 3.751781 2.376450 9.922781 22 C 6.691455 5.792530 4.837162 1.340968 8.896287 23 C 8.453961 7.941489 6.811611 2.307801 7.765636 24 C 8.839468 7.971151 6.989785 1.340212 6.855320 25 C 10.260000 9.270979 8.349833 2.435204 5.386024 26 C 11.258344 10.424284 9.418173 3.711767 4.830783 27 C 12.577676 11.644414 10.687629 4.854131 3.507162 28 C 12.980846 11.833967 11.000627 5.055508 2.592705 29 C 12.133006 10.837998 10.108039 4.215235 3.509722 30 C 10.762555 9.520388 8.759072 2.831013 4.831767 31 C 14.384705 13.182766 12.382251 6.453550 1.162821 32 H 2.151446 2.098773 3.121927 8.869046 16.336643 33 H 2.151384 3.232788 2.131705 6.592951 14.046045 34 H 3.900839 4.058829 3.538091 5.836957 13.218181 35 H 6.161910 5.275552 5.830044 7.912901 14.559898 36 H 6.192034 4.686107 4.159661 2.551795 9.716708 37 H 9.191987 8.851009 7.666200 3.343813 7.697808 38 H 11.104602 10.474682 9.376141 4.067305 5.631862 39 H 13.379087 12.544186 11.536935 5.818108 3.486740 40 H 12.632010 11.192815 10.572819 4.857471 3.490715 41 H 10.164499 8.785481 8.133557 2.471341 5.652403 42 H 4.211953 2.496512 2.050760 4.743315 11.936432 43 H 4.007319 3.240586 2.081220 4.598787 11.863383 11 12 13 14 15 11 C 0.000000 12 C 2.088036 0.000000 13 C 3.458994 2.513062 0.000000 14 C 4.242980 3.196319 1.548628 0.000000 15 C 3.949317 3.577724 2.536506 1.563875 0.000000 16 C 4.001917 3.658749 3.533968 2.558844 1.397223 17 C 4.373781 4.597809 4.665754 3.832821 2.400316 18 C 4.746021 5.376081 5.053939 4.363644 2.800777 19 C 4.657457 5.282060 4.391354 3.850779 2.412422 20 C 4.250618 4.454518 3.137209 2.584626 1.395343 21 C 5.590890 4.604605 2.502291 1.474783 2.444010 22 C 6.769413 5.498948 3.561825 2.562423 3.644233 23 C 8.792995 7.186816 5.611242 4.728433 5.882771 24 C 8.968670 7.601397 5.663903 4.784586 5.796969 25 C 10.324968 9.027000 6.982913 6.151654 7.071505 26 C 11.431770 9.989643 8.072610 7.281384 8.291153 27 C 12.695051 11.315398 9.314271 8.542357 9.486959 28 C 12.955996 11.759456 9.598642 8.827910 9.628224 29 C 11.997575 10.961430 8.708783 7.929307 8.607277 30 C 10.656579 9.589652 7.370134 6.555849 7.274093 31 C 14.327078 13.168347 10.972000 10.222484 10.982121 32 H 1.081384 3.131780 4.446282 5.194741 4.691235 33 H 3.148317 1.079626 2.841253 3.309435 3.991243 34 H 4.199610 3.429509 3.761413 2.779293 2.176839 35 H 5.496658 6.312900 6.125335 5.449808 3.886219 36 H 5.852741 5.210291 2.921550 2.195450 2.682316 37 H 9.636631 7.919681 6.524584 5.678049 6.847988 38 H 11.403753 9.815850 8.088215 7.322042 8.434772 39 H 13.563933 12.098980 10.180518 9.429519 10.426283 40 H 12.389880 11.508595 9.183948 8.428824 8.973388 41 H 9.952088 9.050340 6.764214 5.947934 6.523993 42 H 3.748408 3.337474 1.087758 2.181811 2.842690 43 H 4.128015 2.789064 1.092665 2.156679 3.473916 16 17 18 19 20 16 C 0.000000 17 C 1.388823 0.000000 18 C 2.434183 1.399164 0.000000 19 C 2.784926 2.386605 1.380344 0.000000 20 C 2.401658 2.739095 2.385547 1.367404 0.000000 21 C 3.577171 4.725539 5.028270 4.298114 3.009906 22 C 4.548413 5.744469 6.168288 5.540048 4.319688 23 C 6.514621 7.742487 8.343895 7.865403 6.700349 24 C 6.622755 7.748621 8.122556 7.476883 6.344100 25 C 7.932650 8.977138 9.234161 8.523788 7.459640 26 C 9.077742 10.167164 10.514642 9.859698 8.777252 27 C 10.304532 11.335389 11.594538 10.894345 9.863678 28 C 10.521757 11.447753 11.540997 10.757812 9.812363 29 C 9.559216 10.412528 10.393791 9.553370 8.659188 30 C 8.226928 9.132798 9.181071 8.362706 7.405817 31 C 11.883255 12.764420 12.797645 11.993147 11.096698 32 H 4.644087 4.719033 4.915562 4.915286 4.778411 33 H 4.002402 5.097623 6.033785 5.990070 5.069917 34 H 1.083525 2.132922 3.402022 3.866872 3.400293 35 H 3.401629 2.145455 1.089967 2.175951 3.389485 36 H 3.972691 4.903958 4.898494 3.935854 2.703947 37 H 7.376785 8.611796 9.291361 8.881184 7.731016 38 H 9.135005 10.295022 10.775718 10.200471 9.072887 39 H 11.200986 12.260928 12.578397 11.912383 10.865403 40 H 9.961760 10.713186 10.556782 9.661395 8.862894 41 H 7.533701 8.362497 8.299672 7.422479 6.515176 42 H 4.048859 4.999679 5.089456 4.176232 2.937224 43 H 4.385983 5.613162 6.100164 5.459086 4.172307 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 3.797484 2.428765 0.000000 24 C 3.528215 2.223955 1.401534 0.000000 25 C 4.802826 3.603185 2.550137 1.469546 0.000000 26 C 6.016842 4.726480 3.019949 2.506459 1.401985 27 C 7.215706 5.984636 4.403813 3.776029 2.422115 28 C 7.410689 6.328468 5.212291 4.262646 2.793320 29 C 6.470761 5.547867 4.964253 3.756015 2.422450 30 C 5.105225 4.163283 3.788056 2.476938 1.402737 31 C 8.790257 7.742538 6.616730 5.692508 4.223204 32 H 6.503111 7.734047 9.818619 9.943609 11.276983 33 H 4.633130 5.281153 6.658607 7.250884 8.700484 34 H 3.895696 4.641792 6.315107 6.650535 8.024258 35 H 6.069248 7.175156 9.308671 9.056713 10.113064 36 H 1.084630 2.091331 4.463420 3.867688 4.921036 37 H 4.846297 3.493087 1.082127 2.235262 2.934699 38 H 6.195367 4.838617 2.718393 2.744058 2.167158 39 H 8.150953 6.874999 5.062499 4.654553 3.407393 40 H 6.956480 6.192964 5.910191 4.626231 3.408165 41 H 4.477901 3.774589 4.059477 2.666475 2.149922 42 H 2.689470 3.862728 6.050778 5.862105 7.053993 43 H 2.818217 3.514033 5.214793 5.409900 6.730287 26 27 28 29 30 26 C 0.000000 27 C 1.386686 0.000000 28 C 2.410598 1.401860 0.000000 29 C 2.794430 2.431774 1.402436 0.000000 30 C 2.420155 2.793782 2.410081 1.385865 0.000000 31 C 3.716759 2.450091 1.429884 2.451988 3.717136 32 H 12.419000 13.663058 13.869753 12.863777 11.539029 33 H 9.550330 10.906584 11.467919 10.779073 9.405981 34 H 9.057446 10.338888 10.694055 9.843077 8.490591 35 H 11.398090 12.435916 12.325432 11.153483 9.990984 36 H 6.241466 7.313783 7.305410 6.220436 4.923034 37 H 2.886727 4.217043 5.257684 5.293765 4.304444 38 H 1.085095 2.132126 3.387582 3.879379 3.410435 39 H 2.150465 1.084926 2.158535 3.413293 3.878674 40 H 3.879472 3.413217 2.158976 1.085071 2.150308 41 H 3.398965 3.878360 3.397810 2.148288 1.084661 42 H 8.220458 9.376187 9.517803 8.535931 7.253218 43 H 7.694245 8.956711 9.356552 8.588248 7.264998 31 32 33 34 35 31 C 0.000000 32 H 15.224991 0.000000 33 H 12.889018 4.164135 0.000000 34 H 12.082494 4.925428 3.519277 0.000000 35 H 13.541857 5.491507 6.993565 4.271442 0.000000 36 H 8.622134 6.664064 5.413293 4.528046 5.886033 37 H 6.589114 10.679652 7.286022 7.069966 10.242906 38 H 4.580152 12.425896 9.271319 8.988928 11.690821 39 H 2.670761 14.553373 11.624794 11.169239 13.426114 40 H 2.673342 13.201595 11.413339 10.345177 11.254591 41 H 4.597217 10.785297 8.976658 7.910381 9.088210 42 H 10.841638 4.591329 3.832761 4.506149 6.123670 43 H 10.733977 5.157288 2.778900 4.415015 7.178471 36 37 38 39 40 36 H 0.000000 37 H 5.543100 0.000000 38 H 6.590424 2.228667 0.000000 39 H 8.313125 4.666587 2.457718 0.000000 40 H 6.550888 6.317766 4.964379 4.306772 0.000000 41 H 4.121896 4.785140 4.303576 4.963271 2.484045 42 H 2.690334 7.025474 8.361033 10.290493 8.903502 43 H 3.392135 6.040463 7.609964 9.755526 9.151812 41 42 43 41 H 0.000000 42 H 6.554195 0.000000 43 H 6.793053 1.784604 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397328 0.0578560 0.0550233 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6324300998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5876116134 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.002268 -0.001260 0.000680 Rot= 1.000000 0.000021 -0.000008 -0.000085 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= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2476. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2476. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2329 1449. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532478 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 -0.000005365 -0.000005135 -0.000000961 2 9 0.000001593 0.000001421 0.000003419 3 9 0.000001320 0.000000457 0.000003151 4 8 -0.000003456 -0.000014213 -0.000000723 5 1 0.000001199 0.000000169 0.000000989 6 7 0.000013234 -0.000001376 -0.000005370 7 7 0.000021342 -0.000001023 0.000003416 8 7 -0.000016584 -0.000001187 -0.000007029 9 7 -0.000000555 -0.000002231 -0.000008586 10 7 -0.000000899 -0.000001308 0.000000237 11 6 -0.000022318 0.000001268 -0.000000307 12 6 0.000005915 0.000004801 0.000000167 13 6 -0.000006717 -0.000003187 0.000005924 14 6 0.000011132 0.000025918 -0.000007534 15 6 0.000003319 -0.000019861 0.000017349 16 6 -0.000000862 0.000009429 -0.000000536 17 6 -0.000001166 -0.000006979 -0.000008034 18 6 0.000001818 0.000003188 0.000002738 19 6 0.000001276 -0.000000794 0.000005298 20 6 -0.000007024 0.000008609 -0.000012470 21 6 -0.000005626 -0.000004127 -0.000003002 22 6 0.000003059 0.000012129 0.000005179 23 6 0.000006549 0.000002370 -0.000004727 24 6 -0.000003877 -0.000004161 0.000009042 25 6 -0.000000312 0.000000327 -0.000000135 26 6 0.000001944 -0.000001726 -0.000002792 27 6 -0.000000526 0.000002262 0.000003241 28 6 -0.000000091 -0.000003638 -0.000001557 29 6 -0.000000389 0.000001125 0.000001398 30 6 0.000001441 -0.000002930 -0.000001065 31 6 0.000003700 -0.000000018 0.000001718 32 1 -0.000001095 0.000000245 -0.000000732 33 1 -0.000002214 0.000002479 0.000000336 34 1 -0.000002650 -0.000001014 0.000001066 35 1 -0.000004163 -0.000001152 0.000001573 36 1 0.000000417 0.000001133 -0.000000855 37 1 0.000001310 -0.000000545 0.000001159 38 1 0.000001153 -0.000000155 -0.000000180 39 1 0.000001244 -0.000000683 0.000000052 40 1 0.000000348 -0.000001153 0.000000473 41 1 0.000000006 -0.000000183 0.000000168 42 1 0.000001808 -0.000000344 -0.000001798 43 1 0.000000764 0.000001793 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025918 RMS 0.000006032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014445 RMS 0.000002724 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= -8.78D-09 DEPred=-1.08D-08 R= 8.10D-01 Trust test= 8.10D-01 RLast= 5.20D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00022 0.00542 0.00632 0.01022 0.01239 Eigenvalues --- 0.01295 0.01485 0.01591 0.01630 0.01794 Eigenvalues --- 0.01824 0.01838 0.02017 0.02055 0.02062 Eigenvalues --- 0.02123 0.02127 0.02146 0.02165 0.02166 Eigenvalues --- 0.02181 0.02188 0.02195 0.02200 0.02251 Eigenvalues --- 0.02265 0.02305 0.02398 0.02409 0.02504 Eigenvalues --- 0.02566 0.02632 0.03640 0.04290 0.05483 Eigenvalues --- 0.05528 0.06511 0.06629 0.07028 0.07874 Eigenvalues --- 0.08250 0.08359 0.09487 0.12715 0.13195 Eigenvalues --- 0.15670 0.15788 0.15958 0.15979 0.16000 Eigenvalues --- 0.16003 0.16004 0.16010 0.16067 0.16167 Eigenvalues --- 0.16355 0.16989 0.20059 0.22047 0.22586 Eigenvalues --- 0.22943 0.23050 0.23583 0.23681 0.23926 Eigenvalues --- 0.24007 0.24292 0.24840 0.24953 0.24992 Eigenvalues --- 0.25019 0.25394 0.25583 0.25897 0.26341 Eigenvalues --- 0.27820 0.29115 0.33144 0.33190 0.34338 Eigenvalues --- 0.34452 0.34899 0.35104 0.35265 0.35305 Eigenvalues --- 0.35319 0.35385 0.35440 0.35585 0.35743 Eigenvalues --- 0.35873 0.35971 0.36308 0.39184 0.40045 Eigenvalues --- 0.40507 0.41135 0.41544 0.42324 0.42681 Eigenvalues --- 0.43655 0.44200 0.44609 0.45421 0.45663 Eigenvalues --- 0.46393 0.46499 0.46767 0.47777 0.48408 Eigenvalues --- 0.49077 0.51496 0.51744 0.52243 0.52988 Eigenvalues --- 0.54092 0.54268 0.54899 0.56486 0.57562 Eigenvalues --- 0.60145 0.66845 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.38954870D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12034 -0.12034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023658 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 3.36086 0.00000 0.00000 0.00002 0.00003 3.36089 R2 3.19271 -0.00000 -0.00000 -0.00000 -0.00000 3.19271 R3 2.54694 -0.00000 -0.00000 -0.00001 -0.00001 2.54693 R4 2.58989 0.00000 0.00000 0.00002 0.00002 2.58991 R5 1.82715 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66749 0.00001 0.00000 0.00003 0.00003 2.66752 R7 2.56908 -0.00000 0.00000 -0.00000 -0.00000 2.56908 R8 2.49405 0.00000 -0.00000 -0.00000 -0.00000 2.49405 R9 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R10 2.49471 0.00000 -0.00000 0.00000 0.00000 2.49471 R11 2.54517 -0.00000 0.00000 -0.00000 -0.00000 2.54517 R12 2.71826 0.00001 -0.00000 0.00001 0.00001 2.71826 R13 2.53406 -0.00000 -0.00000 -0.00001 -0.00001 2.53405 R14 2.53263 0.00001 0.00000 0.00001 0.00001 2.53264 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R18 2.92648 -0.00000 -0.00000 -0.00002 -0.00003 2.92646 R19 2.05556 -0.00000 -0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95530 -0.00001 -0.00000 -0.00002 -0.00002 2.95527 R22 2.78694 -0.00000 0.00000 0.00001 0.00001 2.78694 R23 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R24 2.63682 0.00001 -0.00000 0.00001 0.00001 2.63683 R25 2.62449 -0.00000 -0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64404 0.00000 0.00000 0.00001 0.00001 2.64405 R28 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R30 2.58402 -0.00001 -0.00000 -0.00001 -0.00001 2.58401 R31 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61457 R32 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04965 R33 2.64851 -0.00000 -0.00000 -0.00000 -0.00000 2.64851 R34 2.04492 0.00000 -0.00000 0.00000 -0.00000 2.04492 R35 2.77704 -0.00000 0.00000 -0.00000 0.00000 2.77704 R36 2.64937 -0.00000 0.00000 -0.00000 -0.00000 2.64937 R37 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R38 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R39 2.05053 -0.00000 -0.00000 -0.00000 -0.00000 2.05053 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R42 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 -0.00000 -0.00000 -0.00000 2.70209 R44 2.61890 0.00000 -0.00000 -0.00000 -0.00000 2.61890 R45 2.05049 -0.00000 -0.00000 -0.00000 -0.00000 2.05049 R46 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04971 A1 1.55106 -0.00000 -0.00000 -0.00001 -0.00001 1.55105 A2 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A3 1.78700 -0.00000 0.00000 -0.00001 -0.00001 1.78699 A4 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A5 1.91663 -0.00000 -0.00000 0.00000 0.00000 1.91663 A6 2.10849 -0.00000 -0.00000 -0.00000 -0.00000 2.10849 A7 2.24947 0.00000 0.00000 0.00002 0.00002 2.24949 A8 1.95631 0.00000 0.00000 0.00000 0.00000 1.95632 A9 2.01153 0.00000 -0.00000 0.00001 0.00001 2.01153 A10 2.15070 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 0.00000 -0.00000 -0.00000 -0.00000 2.12092 A12 1.92514 0.00000 0.00000 0.00000 0.00001 1.92514 A13 2.21920 0.00000 0.00000 0.00000 0.00001 2.21920 A14 2.13885 -0.00000 -0.00000 -0.00001 -0.00001 2.13884 A15 1.93128 0.00001 -0.00000 0.00000 0.00000 1.93128 A16 1.88035 -0.00000 -0.00000 -0.00001 -0.00001 1.88033 A17 1.91760 -0.00000 0.00000 0.00000 0.00001 1.91761 A18 1.92826 0.00000 0.00000 0.00001 0.00002 1.92828 A19 1.88909 -0.00000 -0.00000 -0.00000 -0.00001 1.88909 A20 1.91747 -0.00000 0.00000 -0.00000 -0.00000 1.91747 A21 1.82868 -0.00000 -0.00000 -0.00002 -0.00002 1.82866 A22 1.95262 0.00000 -0.00000 0.00000 0.00000 1.95262 A23 1.96035 -0.00000 0.00001 -0.00001 -0.00000 1.96035 A24 1.90524 0.00001 0.00000 0.00005 0.00005 1.90529 A25 1.94937 0.00001 0.00000 0.00006 0.00006 1.94943 A26 1.86838 -0.00001 -0.00001 -0.00008 -0.00008 1.86829 A27 2.08508 0.00001 0.00000 0.00002 0.00002 2.08511 A28 2.12253 -0.00000 -0.00000 -0.00000 -0.00000 2.12253 A29 2.07061 -0.00000 -0.00000 -0.00002 -0.00002 2.07059 A30 2.07662 0.00000 0.00000 0.00001 0.00001 2.07663 A31 2.13236 -0.00000 -0.00000 -0.00001 -0.00001 2.13235 A32 2.07216 -0.00000 0.00000 -0.00000 -0.00000 2.07216 A33 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 A34 2.09126 0.00000 0.00000 0.00000 0.00000 2.09127 A35 2.12303 -0.00000 -0.00000 -0.00001 -0.00001 2.12302 A36 2.06520 0.00000 -0.00000 0.00000 0.00000 2.06521 A37 2.06893 -0.00000 -0.00000 -0.00001 -0.00001 2.06892 A38 2.14776 0.00000 0.00000 0.00001 0.00001 2.14777 A39 2.10304 -0.00000 0.00000 -0.00001 -0.00001 2.10303 A40 2.05803 -0.00000 -0.00000 -0.00001 -0.00001 2.05801 A41 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10044 A42 2.12339 0.00000 0.00000 0.00002 0.00002 2.12341 A43 2.22297 -0.00000 0.00000 -0.00001 -0.00001 2.22296 A44 2.04772 -0.00000 -0.00000 -0.00000 -0.00001 2.04772 A45 2.01249 0.00000 0.00000 0.00002 0.00002 2.01251 A46 1.96730 -0.00000 -0.00000 0.00000 -0.00000 1.96730 A47 2.19511 -0.00001 0.00000 -0.00002 -0.00002 2.19509 A48 2.11939 0.00001 0.00000 0.00002 0.00002 2.11942 A49 1.94939 0.00000 0.00000 0.00001 0.00001 1.94940 A50 2.10230 -0.00000 -0.00001 0.00000 -0.00001 2.10229 A51 2.23136 -0.00000 0.00000 -0.00001 -0.00001 2.23136 A52 2.00063 -0.00000 -0.00000 -0.00000 -0.00001 2.00062 A53 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A54 2.18660 0.00000 0.00001 -0.00000 0.00000 2.18661 A55 2.12178 -0.00000 0.00001 0.00000 0.00001 2.12178 A56 2.07950 0.00000 -0.00000 -0.00000 -0.00000 2.07950 A57 2.08190 0.00000 -0.00000 0.00000 -0.00000 2.08190 A58 2.10454 -0.00000 0.00000 -0.00000 0.00000 2.10454 A59 2.10669 -0.00000 0.00001 -0.00000 0.00000 2.10670 A60 2.07188 0.00000 -0.00001 0.00000 -0.00000 2.07188 A61 2.08815 -0.00000 0.00000 -0.00000 0.00000 2.08815 A62 2.10212 0.00000 -0.00000 0.00000 -0.00000 2.10212 A63 2.09291 0.00000 -0.00000 -0.00000 -0.00000 2.09291 A64 2.09894 0.00000 -0.00000 0.00000 -0.00000 2.09894 A65 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A66 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A67 2.08771 -0.00000 0.00000 -0.00000 0.00000 2.08771 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.10289 0.00000 -0.00000 0.00000 0.00000 2.10289 A70 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07797 0.00000 -0.00000 -0.00000 -0.00000 2.07797 A72 2.10010 -0.00000 -0.00000 0.00000 0.00000 2.10010 A73 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 A74 3.14140 -0.00000 -0.00000 -0.00002 -0.00002 3.14138 D1 -0.00695 -0.00000 0.00002 -0.00012 -0.00011 -0.00706 D2 3.07851 -0.00000 0.00001 -0.00008 -0.00007 3.07844 D3 -0.00014 0.00000 -0.00001 0.00012 0.00011 -0.00003 D4 3.12522 0.00000 0.00002 0.00004 0.00006 3.12529 D5 -2.87963 -0.00000 -0.00001 -0.00013 -0.00014 -2.87977 D6 -0.81760 0.00000 -0.00001 -0.00008 -0.00009 -0.81769 D7 1.28419 -0.00001 -0.00002 -0.00018 -0.00020 1.28399 D8 0.00369 0.00001 -0.00001 0.00011 0.00010 0.00379 D9 3.13664 -0.00000 0.00000 -0.00001 -0.00001 3.13664 D10 -0.01148 -0.00000 -0.00000 -0.00002 -0.00003 -0.01151 D11 3.12966 -0.00000 0.00000 -0.00006 -0.00006 3.12960 D12 -0.01235 0.00001 -0.00001 0.00012 0.00011 -0.01224 D13 -3.02534 0.00000 -0.00002 -0.00003 -0.00005 -3.02539 D14 0.00535 -0.00001 0.00001 -0.00014 -0.00013 0.00522 D15 -3.12777 -0.00000 0.00000 -0.00003 -0.00003 -3.12779 D16 0.01581 -0.00000 0.00001 -0.00006 -0.00005 0.01576 D17 -3.12536 -0.00000 0.00001 -0.00003 -0.00002 -3.12538 D18 3.01542 0.00000 0.00002 0.00010 0.00012 3.01554 D19 -0.12575 0.00000 0.00001 0.00013 0.00015 -0.12560 D20 1.74790 0.00000 -0.00000 0.00009 0.00009 1.74799 D21 -0.36176 0.00000 -0.00000 0.00008 0.00008 -0.36168 D22 -2.45028 0.00000 -0.00000 0.00009 0.00009 -2.45019 D23 -1.23807 -0.00000 -0.00001 -0.00009 -0.00010 -1.23816 D24 2.93547 -0.00000 -0.00001 -0.00010 -0.00011 2.93536 D25 0.84695 -0.00000 -0.00001 -0.00009 -0.00010 0.84685 D26 0.01236 0.00000 -0.00001 0.00009 0.00007 0.01244 D27 -3.07586 0.00000 -0.00001 0.00005 0.00004 -3.07582 D28 -0.01273 0.00000 0.00000 0.00000 0.00001 -0.01272 D29 -3.13999 -0.00000 -0.00001 -0.00002 -0.00003 -3.14002 D30 1.20768 0.00000 0.00000 0.00002 0.00002 1.20770 D31 -0.88626 -0.00000 0.00000 -0.00000 0.00000 -0.88626 D32 -2.94893 0.00000 0.00001 0.00003 0.00004 -2.94890 D33 -2.99455 0.00000 -0.00000 0.00001 0.00001 -2.99454 D34 1.19469 -0.00000 0.00000 -0.00001 -0.00001 1.19469 D35 -0.86798 0.00000 0.00001 0.00003 0.00003 -0.86795 D36 -0.89442 -0.00000 -0.00000 0.00001 0.00001 -0.89441 D37 -2.98837 -0.00000 0.00000 -0.00001 -0.00000 -2.98837 D38 1.23215 0.00000 0.00001 0.00003 0.00003 1.23218 D39 -0.08484 -0.00000 0.00001 0.00008 0.00009 -0.08474 D40 -3.11807 -0.00000 0.00001 0.00006 0.00008 -3.11800 D41 1.93097 -0.00000 0.00001 0.00010 0.00010 1.93107 D42 -1.10226 -0.00000 0.00001 0.00008 0.00008 -1.10218 D43 -2.23944 0.00000 0.00001 0.00014 0.00015 -2.23929 D44 1.01051 0.00000 0.00001 0.00012 0.00013 1.01065 D45 0.13210 -0.00000 0.00001 -0.00006 -0.00004 0.13206 D46 -3.00980 0.00000 0.00001 -0.00001 0.00001 -3.00979 D47 -1.91667 0.00000 0.00001 -0.00007 -0.00006 -1.91673 D48 1.22461 0.00000 0.00001 -0.00002 -0.00001 1.22460 D49 2.28193 -0.00000 0.00001 -0.00011 -0.00010 2.28183 D50 -0.85998 -0.00000 0.00001 -0.00006 -0.00005 -0.86003 D51 -3.06309 -0.00000 0.00000 -0.00001 -0.00001 -3.06310 D52 0.00899 0.00000 0.00001 0.00001 0.00002 0.00900 D53 -0.02662 0.00000 0.00000 0.00001 0.00001 -0.02661 D54 3.04545 0.00000 0.00000 0.00003 0.00003 3.04548 D55 0.02416 0.00000 -0.00001 -0.00001 -0.00001 0.02415 D56 3.11063 0.00000 -0.00001 0.00004 0.00003 3.11066 D57 -3.00995 -0.00000 -0.00001 -0.00003 -0.00003 -3.00998 D58 0.07653 0.00000 -0.00001 0.00002 0.00001 0.07654 D59 3.13776 0.00000 0.00000 0.00002 0.00002 3.13778 D60 -0.05539 -0.00000 0.00000 -0.00004 -0.00004 -0.05543 D61 0.06326 -0.00000 0.00000 -0.00000 0.00000 0.06326 D62 -3.12989 -0.00000 -0.00000 -0.00006 -0.00006 -3.12995 D63 -3.10535 -0.00000 -0.00000 -0.00001 -0.00001 -3.10537 D64 0.08915 0.00000 -0.00000 0.00002 0.00002 0.08917 D65 0.08848 0.00000 -0.00000 0.00005 0.00005 0.08853 D66 -3.00020 0.00000 -0.00000 0.00009 0.00009 -3.00012 D67 -0.03857 -0.00000 -0.00000 -0.00003 -0.00003 -0.03860 D68 3.04756 -0.00000 -0.00000 -0.00006 -0.00007 3.04749 D69 3.04167 0.00000 0.00001 0.00004 0.00004 3.04172 D70 -0.04348 -0.00000 0.00001 -0.00001 0.00000 -0.04348 D71 0.07016 -0.00000 0.00001 0.00004 0.00005 0.07021 D72 -3.13211 0.00000 0.00000 0.00008 0.00009 -3.13203 D73 -3.07113 -0.00000 0.00001 -0.00001 -0.00000 -3.07113 D74 0.00978 0.00000 0.00001 0.00003 0.00004 0.00982 D75 0.00732 -0.00000 0.00001 -0.00010 -0.00009 0.00723 D76 3.13372 -0.00000 0.00003 -0.00008 -0.00005 3.13367 D77 -3.11655 -0.00000 -0.00003 -0.00001 -0.00004 -3.11660 D78 0.00984 0.00000 -0.00001 0.00001 -0.00000 0.00984 D79 -2.98845 0.00000 -0.00030 0.00001 -0.00029 -2.98874 D80 0.15088 0.00000 -0.00030 0.00002 -0.00028 0.15060 D81 0.16910 -0.00000 -0.00032 -0.00001 -0.00033 0.16878 D82 -2.97475 -0.00000 -0.00031 -0.00001 -0.00032 -2.97507 D83 -3.13872 0.00000 -0.00001 0.00001 0.00000 -3.13872 D84 0.01554 0.00000 -0.00003 0.00001 -0.00002 0.01552 D85 0.00513 0.00000 -0.00001 0.00001 -0.00000 0.00513 D86 -3.12379 0.00000 -0.00003 0.00001 -0.00003 -3.12382 D87 3.13901 -0.00000 0.00001 -0.00001 0.00000 3.13901 D88 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D89 -0.00479 -0.00000 0.00001 -0.00001 0.00000 -0.00479 D90 3.13874 -0.00000 0.00001 -0.00000 0.00000 3.13875 D91 -0.00193 -0.00000 0.00000 -0.00000 0.00000 -0.00193 D92 -3.13917 0.00000 -0.00001 0.00000 -0.00001 -3.13917 D93 3.12724 -0.00000 0.00002 -0.00000 0.00002 3.12726 D94 -0.01000 0.00000 0.00002 -0.00000 0.00002 -0.00998 D95 -0.00167 -0.00000 0.00001 -0.00000 0.00000 -0.00167 D96 -3.14126 0.00000 0.00000 -0.00001 -0.00000 -3.14126 D97 3.13559 -0.00000 0.00001 -0.00001 0.00001 3.13560 D98 -0.00400 0.00000 0.00001 -0.00001 0.00000 -0.00400 D99 0.00201 0.00000 -0.00000 0.00000 -0.00000 0.00201 D100 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D101 -3.14159 -0.00000 -0.00000 0.00001 0.00000 -3.14158 D102 -0.00162 -0.00000 0.00000 0.00001 0.00001 -0.00161 D103 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D104 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D105 -3.13871 -0.00000 -0.00001 0.00000 -0.00001 -3.13872 D106 0.00092 -0.00000 -0.00000 -0.00000 -0.00001 0.00091 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001142 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-6.609140D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183635 5.328762 7.763332 2 9 0 -0.087932 7.404176 1.279146 3 9 0 2.987074 10.137321 4.855151 4 8 0 2.690660 5.904220 5.077245 5 1 0 1.740585 5.733074 5.023103 6 7 0 4.833784 6.200473 1.547840 7 7 0 4.813822 8.211992 2.584995 8 7 0 4.680022 7.210879 3.482994 9 7 0 1.872816 7.710356 8.780553 10 7 0 -0.073421 9.163979 15.981146 11 6 0 4.905761 7.554098 1.444160 12 6 0 4.682491 6.023680 2.846957 13 6 0 4.403625 7.493822 4.865985 14 6 0 2.898679 7.297069 5.173606 15 6 0 2.052219 8.086783 4.122167 16 6 0 1.301710 7.383925 3.176143 17 6 0 0.629293 8.092727 2.189087 18 6 0 0.632235 9.491567 2.158851 19 6 0 1.411733 10.164936 3.077712 20 6 0 2.124265 9.476530 4.020139 21 6 0 2.540188 7.826282 6.502672 22 6 0 2.189002 7.102109 7.628062 23 6 0 1.761343 5.487683 9.391478 24 6 0 1.642259 6.832744 9.766869 25 6 0 1.278792 7.310708 11.108140 26 6 0 1.207633 6.438823 12.203729 27 6 0 0.859197 6.911402 13.459979 28 6 0 0.578159 8.273616 13.634913 29 6 0 0.650445 9.155552 12.546891 30 6 0 0.999274 8.672463 11.295666 31 6 0 0.218893 8.764926 14.928785 32 1 0 5.037232 8.070120 0.502976 33 1 0 4.572525 5.084960 3.368782 34 1 0 1.277143 6.301044 3.147999 35 1 0 -0.017927 9.998404 1.445806 36 1 0 2.548282 8.903572 6.628381 37 1 0 1.602113 4.610561 10.004911 38 1 0 1.435185 5.384163 12.088216 39 1 0 0.806999 6.235085 14.306699 40 1 0 0.432056 10.208867 12.689061 41 1 0 1.058027 9.344200 10.446074 42 1 0 4.700395 8.522259 5.059524 43 1 0 4.974728 6.816087 5.505072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177188 0.000000 3 F 5.676731 5.451014 0.000000 4 O 2.793437 4.939230 4.249274 0.000000 5 H 2.805105 4.489239 4.580320 0.966885 0.000000 6 N 6.812894 5.073892 5.463279 4.139740 4.675875 7 N 6.484295 5.136633 3.492493 4.005614 4.640496 8 N 5.300529 5.256205 3.648691 2.864709 3.632649 9 N 2.608321 7.759470 4.747684 4.200653 4.248006 10 N 9.345355 14.806955 11.580233 11.711586 11.624992 11 C 7.231461 4.998667 4.689271 4.563779 5.113052 12 C 5.558591 5.207757 4.881529 2.992632 3.670814 13 C 4.243873 5.748698 2.999137 2.346426 3.196358 14 C 3.330496 4.908985 2.859415 1.411590 1.951900 15 C 4.569686 3.623391 2.369795 2.466447 2.539438 16 C 5.103312 2.351618 3.638779 2.780809 2.515787 17 C 6.413088 1.347778 4.104558 4.168964 3.851569 18 C 7.151643 2.376914 3.637623 5.061937 4.853726 19 C 6.777864 3.620170 2.375237 4.877242 4.851195 20 C 5.587396 4.086747 1.370521 3.768246 3.894433 21 C 2.820284 5.862628 2.873140 2.397668 2.685146 22 C 1.778507 6.751622 4.187895 2.862388 2.976767 23 C 1.689510 8.538307 6.610583 4.432803 4.375311 24 C 2.563047 8.681102 6.070727 4.894270 4.870550 25 C 3.991816 9.924001 7.071622 6.351636 6.303163 26 C 4.679950 11.043409 8.417059 7.298763 7.234881 27 C 6.058932 12.227533 9.432787 8.639380 8.564238 28 C 6.762039 12.404216 9.293034 9.127452 9.053665 29 C 6.314858 11.426923 8.098553 8.398169 8.337214 30 C 5.006040 10.154863 6.897637 7.013752 6.966678 31 C 8.186034 13.720730 10.536812 10.552067 10.470445 32 H 8.268666 5.226205 5.236210 5.578661 6.063103 33 H 5.007825 5.609385 5.499937 2.670477 3.343160 34 H 4.802954 2.563774 4.533790 2.424354 2.013302 35 H 8.158650 2.600518 4.546753 6.106238 5.838019 36 H 3.768335 6.149156 2.204318 3.379706 3.644359 37 H 2.424594 9.316625 7.680054 5.209643 5.108583 38 H 4.389517 11.101185 8.793070 7.141455 7.080312 39 H 6.747755 13.110484 10.455234 9.425522 9.343915 40 H 7.151661 11.761073 8.240351 9.031668 8.972841 41 H 4.958613 9.439782 5.967301 6.582043 6.550934 42 H 4.882938 6.202374 2.363401 3.300527 4.067107 43 H 3.886139 6.620787 3.924763 2.496298 3.444546 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188467 1.351493 0.000000 9 N 7.959851 6.876489 6.016146 0.000000 10 N 15.530080 14.291546 13.513461 7.599303 0.000000 11 C 1.359497 1.320144 2.079808 7.940140 15.450176 12 C 1.319792 2.207846 1.346845 6.778400 14.317371 13 C 3.587182 2.426303 1.438442 4.666446 12.098767 14 C 4.253627 3.347502 2.457393 3.772700 11.363171 15 C 4.233489 3.163072 2.842727 4.677012 12.096036 16 C 4.065400 3.656513 3.396630 5.642884 13.001065 17 C 4.655058 4.204908 4.342840 6.718629 13.851437 18 C 5.371931 4.393698 4.831094 6.968407 13.844173 19 C 5.455998 3.953603 4.424072 6.225749 13.027133 20 C 4.917957 3.300365 3.457396 5.083713 12.165246 21 C 5.696859 4.546029 3.751808 2.376461 9.922795 22 C 6.691556 5.792586 4.837210 1.340960 8.896285 23 C 8.454030 7.941518 6.811628 2.307798 7.765645 24 C 8.839573 7.971227 6.989855 1.340216 6.855323 25 C 10.260114 9.271071 8.349921 2.435210 5.386027 26 C 11.258497 10.424431 9.418321 3.711792 4.830783 27 C 12.577830 11.644564 10.687778 4.854150 3.507160 28 C 12.980971 11.834075 11.000734 5.055513 2.592704 29 C 12.133093 10.838053 10.108089 4.215220 3.509724 30 C 10.762636 9.520431 8.759108 2.830993 4.831768 31 C 14.384830 13.182878 12.382361 6.453553 1.162822 32 H 2.151444 2.098771 3.121922 8.869117 16.336739 33 H 2.151385 3.232782 2.131698 6.593057 14.046172 34 H 3.901323 4.059162 3.538306 5.836665 13.217795 35 H 6.162288 5.275872 5.830193 7.912559 14.559377 36 H 6.192105 4.686142 4.159686 2.551835 9.716756 37 H 9.192039 8.851019 7.666197 3.343810 7.697819 38 H 11.104790 10.474875 9.376337 4.067349 5.631857 39 H 13.379263 12.544367 11.537117 5.818134 3.486737 40 H 12.632072 11.192834 10.572834 4.857446 3.490719 41 H 10.164543 8.785469 8.133535 2.471293 5.652404 42 H 4.211937 2.496483 2.050751 4.743464 11.936622 43 H 4.007310 3.240569 2.081228 4.598952 11.863581 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.458997 2.513077 0.000000 14 C 4.243019 3.196373 1.548614 0.000000 15 C 3.949452 3.577832 2.536528 1.563862 0.000000 16 C 4.002238 3.659004 3.534052 2.558851 1.397224 17 C 4.374153 4.598061 4.665839 3.832824 2.400324 18 C 4.746324 5.376272 5.054003 4.363638 2.800783 19 C 4.657596 5.282150 4.391377 3.850771 2.412432 20 C 4.250662 4.454553 3.137207 2.584618 1.395349 21 C 5.590936 4.604681 2.502333 1.474788 2.443927 22 C 6.769469 5.499042 3.561890 2.562421 3.644117 23 C 8.793025 7.186873 5.611268 4.728409 5.882649 24 C 8.968739 7.601498 5.663994 4.784585 5.796839 25 C 10.325050 9.027112 6.983023 6.151659 7.071372 26 C 11.431898 9.989802 8.072786 7.281404 8.291003 27 C 12.695181 11.315558 9.314446 8.542376 9.486809 28 C 12.956091 11.759581 9.598769 8.827919 9.628089 29 C 11.997625 10.961511 8.708847 7.929302 8.607160 30 C 10.656620 9.589725 7.370183 6.555842 7.273982 31 C 14.327175 13.168474 10.972130 10.222493 10.981983 32 H 1.081384 3.131773 4.446282 5.194786 4.691388 33 H 3.148311 1.079625 2.841261 3.309469 3.991300 34 H 4.200009 3.429862 3.761527 2.779304 2.176835 35 H 5.497030 6.313128 6.125413 5.449798 3.886221 36 H 5.852772 5.210355 2.921598 2.195450 2.682225 37 H 9.636647 7.919719 6.524586 5.678021 6.847875 38 H 11.403922 9.816050 8.088443 7.322079 8.434620 39 H 13.564090 12.099166 10.180728 9.429545 10.426123 40 H 12.389900 11.508649 9.183972 8.428811 8.973285 41 H 9.952084 9.050369 6.764194 5.947912 6.523904 42 H 3.748382 3.337465 1.087756 2.181808 2.842730 43 H 4.128004 2.789065 1.092664 2.156663 3.473924 16 17 18 19 20 16 C 0.000000 17 C 1.388821 0.000000 18 C 2.434181 1.399170 0.000000 19 C 2.784927 2.386612 1.380344 0.000000 20 C 2.401650 2.739088 2.385534 1.367397 0.000000 21 C 3.577053 4.725413 5.028145 4.298030 3.009864 22 C 4.548219 5.744255 6.168088 5.539922 4.319627 23 C 6.514399 7.742237 8.343673 7.865276 6.700291 24 C 6.622496 7.748318 8.122280 7.476728 6.344040 25 C 7.932369 8.976799 9.233849 8.523618 7.459583 26 C 9.077410 10.166756 10.514272 9.859500 8.777187 27 C 10.304192 11.334963 11.594148 10.894138 9.863613 28 C 10.521452 11.447369 11.540638 10.757622 9.812305 29 C 9.558961 10.412211 10.393489 9.553206 8.659138 30 C 8.226692 9.132512 9.180798 8.362557 7.405770 31 C 11.882940 12.764020 12.797269 11.992949 11.096639 32 H 4.644438 4.719471 4.915936 4.915462 4.778472 33 H 4.002572 5.097786 6.033905 5.990116 5.069924 34 H 1.083525 2.132920 3.402023 3.866874 3.400287 35 H 3.401618 2.145452 1.089967 2.175955 3.389474 36 H 3.972558 4.903807 4.898334 3.935737 2.703886 37 H 7.376576 8.611560 9.291155 8.881071 7.730964 38 H 9.134654 10.294587 10.775332 10.200270 9.072825 39 H 11.200619 12.260462 12.577974 11.912161 10.865334 40 H 9.961537 10.712909 10.556511 9.661249 8.862850 41 H 7.533523 8.362287 8.299464 7.422363 6.515138 42 H 4.048950 4.999779 5.089538 4.176274 2.937244 43 H 4.386048 5.613232 6.100216 5.459102 4.172304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 3.797479 2.428765 0.000000 24 C 3.528225 2.223956 1.401531 0.000000 25 C 4.802840 3.603185 2.550138 1.469546 0.000000 26 C 6.016875 4.726495 3.019936 2.506463 1.401985 27 C 7.215736 5.984647 4.403810 3.776034 2.422117 28 C 7.410703 6.328468 5.212301 4.262650 2.793324 29 C 6.470755 5.547852 4.964271 3.756015 2.422452 30 C 5.105216 4.163267 3.788075 2.476937 1.402738 31 C 8.790270 7.742535 6.616740 5.692510 4.223205 32 H 6.503156 7.734100 9.818650 9.943674 11.277060 33 H 4.633197 5.281244 6.658663 7.250982 8.700592 34 H 3.895571 4.641569 6.314827 6.650223 8.023919 35 H 6.069099 7.174911 9.308389 9.056363 10.112660 36 H 1.084630 2.091343 4.463438 3.867727 4.921084 37 H 4.846290 3.493088 1.082127 2.235257 2.934697 38 H 6.195424 4.838651 2.718362 2.744069 2.167160 39 H 8.150993 6.875017 5.062488 4.654558 3.407394 40 H 6.956460 6.192941 5.910215 4.626229 3.408166 41 H 4.477867 3.774556 4.059502 2.666469 2.149921 42 H 2.689527 3.862811 6.050827 5.862231 7.054146 43 H 2.818278 3.514138 5.214849 5.410041 6.730451 26 27 28 29 30 26 C 0.000000 27 C 1.386688 0.000000 28 C 2.410600 1.401860 0.000000 29 C 2.794430 2.431773 1.402437 0.000000 30 C 2.420153 2.793780 2.410081 1.385864 0.000000 31 C 3.716759 2.450089 1.429882 2.451989 3.717136 32 H 12.419121 13.663181 13.869841 12.863823 11.539067 33 H 9.550483 10.906739 11.468040 10.779152 9.406051 34 H 9.057045 10.338479 10.693689 9.842771 8.490308 35 H 11.397610 12.435404 12.324956 11.153080 9.990624 36 H 6.241541 7.313855 7.305458 6.220453 4.923047 37 H 2.886686 4.217023 5.257696 5.293796 4.304476 38 H 1.085094 2.132124 3.387580 3.879378 3.410435 39 H 2.150465 1.084926 2.158534 3.413292 3.878672 40 H 3.879472 3.413216 2.158976 1.085070 2.150307 41 H 3.398963 3.878358 3.397810 2.148288 1.084661 42 H 8.220690 9.376422 9.517980 8.536031 7.253298 43 H 7.694501 8.956965 9.356737 8.588349 7.265078 31 32 33 34 35 31 C 0.000000 32 H 15.225082 0.000000 33 H 12.889141 4.164130 0.000000 34 H 12.082117 4.925854 3.519539 0.000000 35 H 13.541355 5.491980 6.993713 4.271433 0.000000 36 H 8.622180 6.664090 5.413349 4.527914 5.885845 37 H 6.589126 10.679670 7.286056 7.069695 10.242640 38 H 4.580148 12.426056 9.271513 8.988500 11.690322 39 H 2.670759 14.553521 11.624974 11.168795 13.425559 40 H 2.673344 13.201611 11.413392 10.344908 11.254225 41 H 4.597217 10.785293 8.976686 7.910166 9.087931 42 H 10.841820 4.591298 3.832752 4.506261 6.123768 43 H 10.734166 5.157273 2.778903 4.415110 7.178537 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590525 2.228561 0.000000 39 H 8.313210 4.666547 2.457713 0.000000 40 H 6.550881 6.317810 4.964378 4.306771 0.000000 41 H 4.121868 4.785185 4.303576 4.963268 2.484045 42 H 2.690410 7.025496 8.361325 10.290770 8.903550 43 H 3.392206 6.040483 7.610293 9.755828 9.151859 41 42 43 41 H 0.000000 42 H 6.554186 0.000000 43 H 6.793042 1.784599 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397114 0.0578568 0.0550242 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6280559027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5832385636 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000206 -0.000105 0.000054 Rot= 1.000000 0.000002 -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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2144 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2699 2473. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532479 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003527 -0.000000997 0.000005274 2 9 0.000000943 0.000000125 0.000001132 3 9 -0.000001611 -0.000002705 -0.000002141 4 8 0.000000138 -0.000005531 -0.000001016 5 1 -0.000001657 0.000000321 -0.000002535 6 7 0.000002341 0.000001525 -0.000005845 7 7 0.000004172 -0.000000783 0.000000393 8 7 -0.000005589 -0.000002364 -0.000005009 9 7 0.000002580 -0.000001073 -0.000004649 10 7 0.000000155 -0.000001487 -0.000000627 11 6 -0.000004467 0.000001738 -0.000000820 12 6 0.000002971 0.000003847 0.000004479 13 6 -0.000005536 -0.000002172 0.000004812 14 6 0.000005904 0.000015253 -0.000003955 15 6 0.000001980 -0.000014600 0.000009659 16 6 0.000000392 0.000004992 0.000000164 17 6 -0.000001753 -0.000001096 -0.000003148 18 6 0.000002067 -0.000000725 0.000001128 19 6 -0.000001936 0.000000931 0.000001366 20 6 -0.000000397 0.000008914 -0.000000958 21 6 -0.000003362 -0.000004606 -0.000003305 22 6 -0.000003647 0.000006001 0.000001365 23 6 -0.000001847 0.000000495 -0.000006253 24 6 0.000000617 -0.000002994 0.000008250 25 6 0.000000309 0.000001214 -0.000000769 26 6 0.000001518 -0.000001187 -0.000001493 27 6 0.000000006 0.000002029 0.000001854 28 6 0.000000889 -0.000003473 -0.000002745 29 6 -0.000000376 0.000000358 0.000002048 30 6 0.000001070 -0.000003062 -0.000001346 31 6 0.000001811 0.000000449 0.000003303 32 1 -0.000000967 0.000000453 -0.000001136 33 1 -0.000001168 0.000001194 0.000000369 34 1 -0.000002143 -0.000001023 0.000000126 35 1 -0.000003437 -0.000000210 0.000001331 36 1 0.000001011 0.000001065 -0.000000007 37 1 0.000000950 -0.000000616 0.000000547 38 1 0.000001073 -0.000000531 0.000000022 39 1 0.000001196 -0.000000963 0.000000228 40 1 0.000000213 -0.000000801 0.000000420 41 1 0.000000033 -0.000000006 0.000000273 42 1 0.000000880 0.000000761 -0.000000796 43 1 0.000001149 0.000001340 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015253 RMS 0.000003324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008758 RMS 0.000001693 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= -8.07D-09 DEPred=-6.61D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.89D-04 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00031 0.00534 0.00645 0.01010 0.01239 Eigenvalues --- 0.01301 0.01393 0.01575 0.01594 0.01794 Eigenvalues --- 0.01824 0.01839 0.02017 0.02054 0.02062 Eigenvalues --- 0.02121 0.02126 0.02129 0.02159 0.02166 Eigenvalues --- 0.02167 0.02192 0.02195 0.02200 0.02260 Eigenvalues --- 0.02262 0.02303 0.02378 0.02441 0.02505 Eigenvalues --- 0.02559 0.02677 0.03705 0.04730 0.05455 Eigenvalues --- 0.05528 0.06510 0.06815 0.07016 0.07434 Eigenvalues --- 0.08065 0.08358 0.09358 0.12723 0.13009 Eigenvalues --- 0.15576 0.15795 0.15907 0.15976 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16061 0.16156 Eigenvalues --- 0.16324 0.16720 0.19502 0.22044 0.22347 Eigenvalues --- 0.22764 0.22976 0.23454 0.23674 0.23885 Eigenvalues --- 0.23998 0.24292 0.24852 0.24961 0.24988 Eigenvalues --- 0.25029 0.25357 0.25555 0.25897 0.26409 Eigenvalues --- 0.27332 0.29002 0.33209 0.33215 0.34334 Eigenvalues --- 0.34465 0.34899 0.35038 0.35257 0.35297 Eigenvalues --- 0.35311 0.35385 0.35439 0.35585 0.35740 Eigenvalues --- 0.35887 0.35955 0.36341 0.39043 0.39901 Eigenvalues --- 0.40666 0.41273 0.41487 0.41872 0.42345 Eigenvalues --- 0.43784 0.44066 0.44667 0.45382 0.45705 Eigenvalues --- 0.46378 0.46515 0.46751 0.48394 0.48497 Eigenvalues --- 0.49459 0.51420 0.52107 0.52254 0.53401 Eigenvalues --- 0.54060 0.54393 0.55007 0.56498 0.57271 Eigenvalues --- 0.60219 0.66959 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.61071256D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42997 0.57003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041870 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 -0.00002 0.00004 0.00002 3.36091 R2 3.19271 -0.00000 0.00000 -0.00000 -0.00000 3.19271 R3 2.54693 -0.00000 0.00001 -0.00001 -0.00001 2.54692 R4 2.58991 -0.00000 -0.00001 0.00002 0.00001 2.58992 R5 1.82715 0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66752 0.00001 -0.00002 0.00005 0.00003 2.66755 R7 2.56908 -0.00000 0.00000 -0.00000 -0.00000 2.56908 R8 2.49405 0.00001 0.00000 0.00000 0.00001 2.49405 R9 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R10 2.49471 0.00000 -0.00000 0.00000 0.00000 2.49471 R11 2.54517 -0.00000 0.00000 -0.00001 -0.00001 2.54516 R12 2.71826 0.00000 -0.00000 0.00002 0.00001 2.71827 R13 2.53405 -0.00000 0.00001 -0.00001 -0.00001 2.53404 R14 2.53264 0.00000 -0.00000 0.00001 0.00001 2.53265 R15 2.19741 -0.00000 -0.00000 0.00000 0.00000 2.19742 R16 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R17 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04019 R18 2.92646 -0.00000 0.00002 -0.00004 -0.00003 2.92643 R19 2.05556 0.00000 0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95527 -0.00001 0.00001 -0.00005 -0.00004 2.95524 R22 2.78694 0.00000 -0.00000 0.00001 0.00001 2.78695 R23 2.64037 -0.00000 -0.00000 0.00000 0.00000 2.64037 R24 2.63683 0.00001 -0.00001 0.00002 0.00002 2.63685 R25 2.62449 -0.00000 0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64405 -0.00000 -0.00001 0.00001 0.00001 2.64406 R28 2.60847 -0.00000 0.00000 -0.00000 0.00000 2.60847 R29 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R30 2.58401 -0.00000 0.00001 -0.00002 -0.00001 2.58400 R31 2.61457 0.00000 -0.00000 0.00001 0.00000 2.61457 R32 2.04965 0.00000 -0.00000 0.00000 0.00000 2.04966 R33 2.64851 -0.00000 0.00000 -0.00001 -0.00000 2.64851 R34 2.04492 0.00000 0.00000 0.00000 0.00000 2.04493 R35 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77704 R36 2.64937 -0.00000 0.00000 -0.00000 -0.00000 2.64937 R37 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R38 2.62046 0.00000 -0.00000 0.00001 0.00000 2.62046 R39 2.05053 0.00000 0.00000 -0.00000 0.00000 2.05053 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R42 2.65022 -0.00000 -0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 0.00000 -0.00000 0.00000 2.70209 R44 2.61890 0.00000 0.00000 0.00000 0.00000 2.61891 R45 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R46 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 A1 1.55105 0.00000 0.00000 -0.00001 -0.00000 1.55105 A2 1.89999 -0.00000 -0.00000 0.00000 -0.00000 1.89999 A3 1.78699 -0.00000 0.00000 -0.00001 -0.00000 1.78699 A4 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A5 1.91663 -0.00000 -0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A7 2.24949 0.00000 -0.00001 0.00003 0.00002 2.24951 A8 1.95632 0.00000 -0.00000 0.00001 0.00000 1.95632 A9 2.01153 -0.00000 -0.00000 0.00000 -0.00000 2.01153 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12093 A12 1.92514 0.00000 -0.00000 0.00001 0.00000 1.92515 A13 2.21920 0.00000 -0.00000 0.00001 0.00001 2.21921 A14 2.13884 -0.00000 0.00001 -0.00002 -0.00001 2.13883 A15 1.93128 0.00000 -0.00000 0.00000 0.00000 1.93128 A16 1.88033 -0.00000 0.00001 -0.00003 -0.00002 1.88031 A17 1.91761 -0.00000 -0.00000 0.00001 0.00001 1.91762 A18 1.92828 0.00000 -0.00001 0.00002 0.00001 1.92829 A19 1.88909 0.00000 0.00000 0.00000 0.00000 1.88909 A20 1.91747 -0.00000 0.00000 -0.00001 -0.00001 1.91746 A21 1.82866 -0.00000 0.00001 -0.00002 -0.00001 1.82864 A22 1.95262 -0.00000 -0.00000 -0.00001 -0.00001 1.95261 A23 1.96035 0.00000 0.00000 0.00001 0.00002 1.96036 A24 1.90529 0.00000 -0.00003 0.00008 0.00005 1.90534 A25 1.94943 0.00000 -0.00003 0.00009 0.00005 1.94948 A26 1.86829 -0.00000 0.00005 -0.00014 -0.00009 1.86820 A27 2.08511 0.00000 -0.00001 0.00004 0.00003 2.08514 A28 2.12253 -0.00000 0.00000 -0.00001 -0.00001 2.12252 A29 2.07059 -0.00000 0.00001 -0.00003 -0.00002 2.07057 A30 2.07663 0.00000 -0.00001 0.00002 0.00001 2.07665 A31 2.13235 0.00000 0.00001 -0.00000 0.00000 2.13235 A32 2.07216 -0.00000 0.00000 -0.00001 -0.00001 2.07215 A33 2.06775 -0.00000 -0.00000 0.00000 0.00000 2.06775 A34 2.09127 0.00000 -0.00000 0.00001 0.00000 2.09127 A35 2.12302 -0.00000 0.00000 -0.00001 -0.00001 2.12301 A36 2.06521 0.00000 -0.00000 0.00001 0.00001 2.06521 A37 2.06892 -0.00000 0.00001 -0.00002 -0.00001 2.06890 A38 2.14777 -0.00000 -0.00000 0.00001 0.00000 2.14777 A39 2.10303 -0.00000 0.00000 -0.00002 -0.00001 2.10302 A40 2.05801 -0.00000 0.00001 -0.00003 -0.00002 2.05799 A41 2.10044 0.00000 0.00000 0.00000 0.00000 2.10045 A42 2.12341 0.00000 -0.00001 0.00003 0.00002 2.12343 A43 2.22296 0.00001 0.00001 0.00002 0.00003 2.22298 A44 2.04772 -0.00000 0.00000 -0.00003 -0.00002 2.04770 A45 2.01251 -0.00000 -0.00001 0.00001 -0.00000 2.01251 A46 1.96730 -0.00000 0.00000 -0.00001 -0.00001 1.96729 A47 2.19509 0.00000 0.00001 -0.00002 -0.00001 2.19508 A48 2.11942 0.00000 -0.00001 0.00002 0.00001 2.11943 A49 1.94940 0.00000 -0.00001 0.00001 0.00000 1.94941 A50 2.10229 -0.00000 0.00000 0.00001 0.00001 2.10231 A51 2.23136 -0.00000 0.00000 -0.00002 -0.00002 2.23134 A52 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 A53 2.09586 0.00000 -0.00000 0.00001 0.00001 2.09587 A54 2.18661 0.00000 -0.00000 -0.00001 -0.00001 2.18660 A55 2.12178 0.00000 -0.00000 -0.00001 -0.00001 2.12177 A56 2.07950 -0.00000 0.00000 -0.00000 0.00000 2.07950 A57 2.08190 -0.00000 0.00000 0.00001 0.00001 2.08191 A58 2.10454 -0.00000 -0.00000 -0.00000 -0.00000 2.10454 A59 2.10670 0.00000 -0.00000 -0.00001 -0.00001 2.10669 A60 2.07188 0.00000 0.00000 0.00001 0.00001 2.07189 A61 2.08815 0.00000 -0.00000 -0.00000 -0.00000 2.08815 A62 2.10212 -0.00000 0.00000 0.00000 0.00000 2.10212 A63 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09894 0.00000 0.00000 0.00000 0.00000 2.09895 A65 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A66 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A67 2.08771 -0.00000 -0.00000 -0.00000 -0.00000 2.08771 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.10289 0.00000 -0.00000 0.00000 0.00000 2.10289 A70 2.10511 0.00000 -0.00000 -0.00000 -0.00000 2.10511 A71 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A72 2.10010 -0.00000 -0.00000 0.00000 0.00000 2.10010 A73 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14138 -0.00000 0.00001 -0.00004 -0.00003 3.14135 D1 -0.00706 0.00000 0.00006 -0.00003 0.00004 -0.00702 D2 3.07844 0.00000 0.00004 -0.00004 -0.00000 3.07844 D3 -0.00003 -0.00000 -0.00006 0.00002 -0.00004 -0.00007 D4 3.12529 -0.00000 -0.00004 -0.00002 -0.00006 3.12523 D5 -2.87977 0.00000 0.00008 -0.00009 -0.00001 -2.87978 D6 -0.81769 0.00000 0.00005 -0.00002 0.00004 -0.81766 D7 1.28399 -0.00000 0.00012 -0.00019 -0.00008 1.28391 D8 0.00379 0.00000 -0.00006 0.00005 -0.00001 0.00378 D9 3.13664 -0.00000 0.00000 -0.00001 -0.00001 3.13663 D10 -0.01151 -0.00000 0.00002 0.00004 0.00005 -0.01146 D11 3.12960 -0.00000 0.00003 -0.00006 -0.00003 3.12957 D12 -0.01224 0.00000 -0.00006 0.00013 0.00007 -0.01217 D13 -3.02539 0.00000 0.00003 -0.00010 -0.00007 -3.02546 D14 0.00522 -0.00000 0.00007 -0.00011 -0.00004 0.00518 D15 -3.12779 -0.00000 0.00001 -0.00005 -0.00003 -3.12783 D16 0.01576 -0.00000 0.00003 -0.00011 -0.00008 0.01568 D17 -3.12538 -0.00000 0.00001 -0.00001 -0.00000 -3.12538 D18 3.01554 0.00000 -0.00007 0.00014 0.00007 3.01560 D19 -0.12560 0.00000 -0.00008 0.00023 0.00015 -0.12546 D20 1.74799 0.00000 -0.00005 0.00013 0.00008 1.74807 D21 -0.36168 -0.00000 -0.00005 0.00012 0.00008 -0.36160 D22 -2.45019 0.00000 -0.00005 0.00014 0.00009 -2.45009 D23 -1.23816 -0.00000 0.00005 -0.00014 -0.00008 -1.23824 D24 2.93536 -0.00000 0.00006 -0.00014 -0.00008 2.93527 D25 0.84685 0.00000 0.00006 -0.00012 -0.00007 0.84678 D26 0.01244 -0.00000 -0.00004 0.00002 -0.00002 0.01241 D27 -3.07582 -0.00000 -0.00002 0.00003 0.00001 -3.07581 D28 -0.01272 -0.00000 -0.00000 -0.00000 -0.00001 -0.01273 D29 -3.14002 0.00000 0.00002 0.00003 0.00005 -3.13997 D30 1.20770 -0.00000 -0.00001 0.00005 0.00004 1.20774 D31 -0.88626 -0.00000 -0.00000 0.00004 0.00003 -0.88623 D32 -2.94890 0.00000 -0.00002 0.00011 0.00008 -2.94881 D33 -2.99454 -0.00000 -0.00001 0.00003 0.00003 -2.99451 D34 1.19469 -0.00000 0.00000 0.00002 0.00002 1.19471 D35 -0.86795 0.00000 -0.00002 0.00009 0.00007 -0.86788 D36 -0.89441 -0.00000 -0.00001 0.00004 0.00003 -0.89438 D37 -2.98837 -0.00000 0.00000 0.00002 0.00002 -2.98835 D38 1.23218 0.00000 -0.00002 0.00009 0.00007 1.23225 D39 -0.08474 0.00000 -0.00005 0.00015 0.00010 -0.08464 D40 -3.11800 0.00000 -0.00004 0.00011 0.00006 -3.11793 D41 1.93107 -0.00000 -0.00006 0.00017 0.00011 1.93118 D42 -1.10218 -0.00000 -0.00005 0.00012 0.00007 -1.10211 D43 -2.23929 0.00000 -0.00009 0.00024 0.00015 -2.23914 D44 1.01065 0.00000 -0.00008 0.00019 0.00011 1.01076 D45 0.13206 0.00000 0.00002 -0.00004 -0.00002 0.13204 D46 -3.00979 0.00000 -0.00000 0.00002 0.00002 -3.00978 D47 -1.91673 0.00000 0.00003 -0.00008 -0.00005 -1.91678 D48 1.22460 0.00000 0.00000 -0.00002 -0.00001 1.22459 D49 2.28183 -0.00000 0.00006 -0.00014 -0.00008 2.28174 D50 -0.86003 -0.00000 0.00003 -0.00007 -0.00005 -0.86007 D51 -3.06310 -0.00000 0.00000 -0.00003 -0.00003 -3.06313 D52 0.00900 0.00000 -0.00001 0.00001 0.00000 0.00900 D53 -0.02661 -0.00000 -0.00001 0.00001 0.00001 -0.02661 D54 3.04548 0.00000 -0.00002 0.00006 0.00004 3.04552 D55 0.02415 0.00000 0.00001 0.00005 0.00006 0.02421 D56 3.11066 0.00000 -0.00002 0.00008 0.00006 3.11072 D57 -3.00998 0.00000 0.00002 0.00000 0.00002 -3.00996 D58 0.07654 0.00000 -0.00001 0.00003 0.00002 0.07656 D59 3.13778 0.00000 -0.00001 0.00002 0.00001 3.13779 D60 -0.05543 -0.00000 0.00002 -0.00007 -0.00004 -0.05548 D61 0.06326 -0.00000 -0.00000 -0.00002 -0.00002 0.06324 D62 -3.12995 -0.00000 0.00004 -0.00011 -0.00007 -3.13003 D63 -3.10537 0.00000 0.00001 -0.00001 -0.00000 -3.10537 D64 0.08917 0.00000 -0.00001 0.00007 0.00006 0.08923 D65 0.08853 0.00000 -0.00003 0.00008 0.00005 0.08858 D66 -3.00012 0.00000 -0.00005 0.00016 0.00011 -3.00000 D67 -0.03860 -0.00000 0.00002 -0.00004 -0.00002 -0.03863 D68 3.04749 -0.00000 0.00004 -0.00012 -0.00009 3.04740 D69 3.04172 -0.00000 -0.00003 0.00001 -0.00001 3.04171 D70 -0.04348 -0.00000 -0.00000 -0.00001 -0.00001 -0.04349 D71 0.07021 0.00000 -0.00003 0.00014 0.00011 0.07032 D72 -3.13203 0.00000 -0.00005 0.00012 0.00007 -3.13195 D73 -3.07113 0.00000 0.00000 0.00008 0.00008 -3.07105 D74 0.00982 0.00000 -0.00002 0.00006 0.00004 0.00986 D75 0.00723 0.00000 0.00005 -0.00002 0.00003 0.00726 D76 3.13367 0.00000 0.00003 -0.00005 -0.00002 3.13364 D77 -3.11660 -0.00000 0.00002 0.00003 0.00005 -3.11654 D78 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D79 -2.98874 -0.00000 0.00016 0.00038 0.00054 -2.98820 D80 0.15060 -0.00000 0.00016 0.00038 0.00054 0.15114 D81 0.16878 0.00000 0.00019 0.00041 0.00060 0.16937 D82 -2.97507 0.00000 0.00018 0.00041 0.00059 -2.97448 D83 -3.13872 0.00000 -0.00000 0.00002 0.00002 -3.13870 D84 0.01552 0.00000 0.00001 0.00005 0.00006 0.01558 D85 0.00513 -0.00000 0.00000 0.00002 0.00002 0.00515 D86 -3.12382 0.00000 0.00001 0.00005 0.00006 -3.12375 D87 3.13901 -0.00000 -0.00000 -0.00002 -0.00002 3.13899 D88 -0.00064 -0.00000 0.00000 -0.00001 -0.00001 -0.00065 D89 -0.00479 -0.00000 -0.00000 -0.00002 -0.00002 -0.00481 D90 3.13875 -0.00000 -0.00000 -0.00001 -0.00001 3.13873 D91 -0.00193 0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13917 0.00000 0.00000 0.00001 0.00001 -3.13916 D93 3.12726 -0.00000 -0.00001 -0.00003 -0.00004 3.12722 D94 -0.00998 0.00000 -0.00001 -0.00002 -0.00003 -0.01001 D95 -0.00167 0.00000 -0.00000 -0.00001 -0.00001 -0.00168 D96 -3.14126 0.00000 0.00000 -0.00001 -0.00001 -3.14127 D97 3.13560 -0.00000 -0.00000 -0.00002 -0.00003 3.13557 D98 -0.00400 0.00000 -0.00000 -0.00002 -0.00002 -0.00402 D99 0.00201 -0.00000 0.00000 0.00001 0.00001 0.00202 D100 -3.14120 0.00000 -0.00000 0.00001 0.00001 -3.14120 D101 -3.14158 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D102 -0.00161 -0.00000 -0.00000 0.00001 0.00000 -0.00161 D103 0.00125 0.00000 0.00000 0.00001 0.00001 0.00125 D104 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14087 D105 -3.13872 -0.00000 0.00000 0.00001 0.00001 -3.13870 D106 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002302 0.000006 NO RMS Displacement 0.000419 0.000004 NO Predicted change in Energy=-3.050153D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183714 5.328696 7.763371 2 9 0 -0.088423 7.404574 1.279654 3 9 0 2.987669 10.137165 4.855134 4 8 0 2.690699 5.904115 5.077175 5 1 0 1.740603 5.733066 5.023100 6 7 0 4.833692 6.200434 1.547580 7 7 0 4.814004 8.211861 2.584918 8 7 0 4.680057 7.210687 3.482827 9 7 0 1.872969 7.710331 8.780530 10 7 0 -0.073869 9.164055 15.980953 11 6 0 4.905831 7.554059 1.444020 12 6 0 4.682422 6.023545 2.846690 13 6 0 4.403796 7.493549 4.865868 14 6 0 2.898865 7.296954 5.173585 15 6 0 2.052363 8.086783 4.122293 16 6 0 1.301570 7.384071 3.176384 17 6 0 0.629078 8.092994 2.189469 18 6 0 0.632188 9.491840 2.159299 19 6 0 1.411962 10.165075 3.078024 20 6 0 2.124584 9.476532 4.020276 21 6 0 2.540438 7.826181 6.502668 22 6 0 2.189157 7.102052 7.628060 23 6 0 1.761335 5.487673 9.391487 24 6 0 1.642326 6.832745 9.766855 25 6 0 1.278786 7.310738 11.108093 26 6 0 1.208160 6.438975 12.203812 27 6 0 0.859623 6.911569 13.460031 28 6 0 0.577948 8.273673 13.634792 29 6 0 0.649715 9.155492 12.546639 30 6 0 0.998655 8.672389 11.295449 31 6 0 0.218563 8.764996 14.928627 32 1 0 5.037341 8.070147 0.502878 33 1 0 4.572334 5.084798 3.368440 34 1 0 1.276805 6.301194 3.148229 35 1 0 -0.018111 9.998780 1.446451 36 1 0 2.548640 8.903472 6.628371 37 1 0 1.601982 4.610579 10.004931 38 1 0 1.436249 5.384418 12.088424 39 1 0 0.807847 6.235355 14.306858 40 1 0 0.430838 10.208722 12.688682 41 1 0 1.057008 9.344032 10.445755 42 1 0 4.700714 8.521934 5.059453 43 1 0 4.974871 6.815703 5.504863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.177078 0.000000 3 F 5.676756 5.451005 0.000000 4 O 2.793526 4.939237 4.249260 0.000000 5 H 2.805164 4.489172 4.580336 0.966884 0.000000 6 N 6.813102 5.074343 5.463110 4.139839 4.675989 7 N 6.484399 5.137043 3.492303 4.005678 4.640576 8 N 5.300629 5.256421 3.648517 2.864720 3.632657 9 N 2.608325 7.759103 4.747717 4.200706 4.247984 10 N 9.345337 14.806221 11.580320 11.711636 11.624910 11 C 7.231621 4.999193 4.689081 4.563873 5.113169 12 C 5.558786 5.208052 4.881384 2.992706 3.670891 13 C 4.243921 5.748816 2.999040 2.346413 3.196345 14 C 3.330536 4.908988 2.859387 1.411605 1.951912 15 C 4.569654 3.623393 2.369793 2.466437 2.539415 16 C 5.103253 2.351613 3.638772 2.780819 2.515736 17 C 6.413004 1.347774 4.104554 4.168972 3.851522 18 C 7.151547 2.376917 3.637618 5.061941 4.853692 19 C 6.777805 3.620174 2.375237 4.877249 4.851189 20 C 5.587378 4.086737 1.370526 3.768247 3.894436 21 C 2.820293 5.862469 2.873157 2.397696 2.685142 22 C 1.778519 6.751381 4.187918 2.862448 2.976766 23 C 1.689509 8.538029 6.610611 4.432880 4.375323 24 C 2.563047 8.680729 6.070762 4.894337 4.870540 25 C 3.991811 9.923522 7.071667 6.351697 6.303131 26 C 4.679951 11.043130 8.417026 7.298832 7.234944 27 C 6.058931 12.227159 9.432778 8.639448 8.564274 28 C 6.762023 12.403580 9.293102 9.127504 9.053600 29 C 6.314838 11.426089 8.098701 8.398211 8.337066 30 C 5.006019 10.154075 6.897783 7.013793 6.966525 31 C 8.186017 13.720038 10.536890 10.552118 10.470371 32 H 8.268826 5.226837 5.236015 5.578765 6.063237 33 H 5.008034 5.609549 5.499803 2.670507 3.343180 34 H 4.802891 2.563760 4.533790 2.424376 2.013211 35 H 8.158504 2.600514 4.546756 6.106234 5.837963 36 H 3.768343 6.148949 2.204341 3.379724 3.644350 37 H 2.424603 9.316348 7.680085 5.209733 5.108604 38 H 4.389521 11.101133 8.792951 7.141522 7.080465 39 H 6.747760 13.110241 10.455182 9.425598 9.344008 40 H 7.151637 11.760051 8.240569 9.031702 8.972632 41 H 4.958586 9.438798 5.967542 6.582068 6.550691 42 H 4.882952 6.202516 2.363312 3.300523 4.067107 43 H 3.886206 6.620884 3.924695 2.496267 3.444515 6 7 8 9 10 6 N 0.000000 7 N 2.263249 0.000000 8 N 2.188469 1.351492 0.000000 9 N 7.959977 6.876542 6.016232 0.000000 10 N 15.530276 14.291667 13.513646 7.599315 0.000000 11 C 1.359496 1.320145 2.079810 7.940217 15.450305 12 C 1.319795 2.207841 1.346841 6.778549 14.317611 13 C 3.587199 2.426309 1.438449 4.666546 12.098975 14 C 4.253684 3.347538 2.457387 3.772717 11.363205 15 C 4.233586 3.163199 2.842751 4.676865 12.095834 16 C 4.065697 3.656810 3.396784 5.642640 13.000660 17 C 4.655382 4.205248 4.343002 6.718317 13.850861 18 C 5.372168 4.393983 4.831214 6.968071 13.843558 19 C 5.456086 3.953743 4.424106 6.225502 13.026716 20 C 4.917958 3.300398 3.457361 5.083581 12.165058 21 C 5.696926 4.546055 3.751832 2.376466 9.922822 22 C 6.691690 5.792648 4.837286 1.340957 8.896290 23 C 8.454246 7.941622 6.811753 2.307800 7.765618 24 C 8.839746 7.971306 6.989968 1.340220 6.855316 25 C 10.260290 9.271154 8.350050 2.435216 5.386021 26 C 11.258626 10.424411 9.418343 3.711762 4.830782 27 C 12.577974 11.644568 10.687833 4.854134 3.507157 28 C 12.981154 11.834175 11.000892 5.055521 2.592705 29 C 12.133315 10.838248 10.108344 4.215260 3.509724 30 C 10.762854 9.520627 8.759359 2.831043 4.831769 31 C 14.385021 13.182989 12.382534 6.453563 1.162822 32 H 2.151442 2.098774 3.121925 8.869173 16.336827 33 H 2.151391 3.232775 2.131688 6.593232 14.046460 34 H 3.901753 4.059525 3.538539 5.836428 13.217378 35 H 6.162602 5.276223 5.830358 7.912136 14.558558 36 H 6.192118 4.686119 4.159676 2.551843 9.716802 37 H 9.192300 8.851153 7.666352 3.343808 7.697757 38 H 11.104859 10.474745 9.376238 4.067279 5.631865 39 H 13.379381 12.544311 11.537111 5.818104 3.486733 40 H 12.632326 11.193107 10.573166 4.857505 3.490717 41 H 10.164796 8.785760 8.133880 2.471386 5.652406 42 H 4.211923 2.496458 2.050742 4.743549 11.936839 43 H 4.007316 3.240558 2.081240 4.599146 11.863937 11 12 13 14 15 11 C 0.000000 12 C 2.088029 0.000000 13 C 3.459009 2.513091 0.000000 14 C 4.243073 3.196418 1.548599 0.000000 15 C 3.949585 3.577894 2.536546 1.563844 0.000000 16 C 4.002584 3.659221 3.534141 2.558857 1.397225 17 C 4.374558 4.598278 4.665935 3.832827 2.400331 18 C 4.746646 5.376428 5.054079 4.363630 2.800791 19 C 4.657735 5.282206 4.391413 3.850762 2.412449 20 C 4.250686 4.454543 3.137205 2.584606 1.395358 21 C 5.590979 4.604755 2.502371 1.474792 2.443832 22 C 6.769562 5.499186 3.561966 2.562444 3.644010 23 C 8.793181 7.187091 5.611360 4.728443 5.882557 24 C 8.968854 7.601689 5.664102 4.784612 5.796708 25 C 10.325162 9.027314 6.983157 6.151686 7.071214 26 C 11.431942 9.989935 8.072771 7.281394 8.290892 27 C 12.695239 11.315714 9.314477 8.542377 9.486680 28 C 12.956208 11.759801 9.598944 8.827947 9.627900 29 C 11.997802 10.961789 8.709157 7.929361 8.606925 30 C 10.656798 9.589998 7.370493 6.555901 7.273748 31 C 14.327298 13.168705 10.972323 10.222525 10.981787 32 H 1.081384 3.131773 4.446294 5.194845 4.691539 33 H 3.148310 1.079624 2.841263 3.309484 3.991298 34 H 4.200456 3.430196 3.761658 2.779331 2.176837 35 H 5.497443 6.313333 6.125509 5.449783 3.886223 36 H 5.852757 5.210386 2.921627 2.195440 2.682107 37 H 9.636840 7.919975 6.524695 5.678066 6.847793 38 H 11.403888 9.816097 8.088268 7.322024 8.434548 39 H 13.564109 12.099283 10.180677 9.429529 10.426023 40 H 12.390126 11.508974 9.184388 8.428893 8.973014 41 H 9.952320 9.050693 6.764644 5.948003 6.523617 42 H 3.748361 3.337454 1.087755 2.181803 2.842778 43 H 4.128000 2.789073 1.092664 2.156652 3.473930 16 17 18 19 20 16 C 0.000000 17 C 1.388820 0.000000 18 C 2.434178 1.399174 0.000000 19 C 2.784931 2.386620 1.380344 0.000000 20 C 2.401644 2.739081 2.385522 1.367392 0.000000 21 C 3.576929 4.725270 5.027991 4.297915 3.009795 22 C 4.548050 5.744048 6.167867 5.539763 4.319541 23 C 6.514231 7.742014 8.343433 7.865111 6.700213 24 C 6.622264 7.748012 8.121950 7.476493 6.343923 25 C 7.932081 8.976409 9.233429 8.523320 7.459437 26 C 9.077245 10.166523 10.513989 9.859278 8.777064 27 C 10.303978 11.334658 11.593794 10.893872 9.863475 28 C 10.521088 11.446863 11.540096 10.757245 9.812129 29 C 9.558479 10.411546 10.392799 9.552746 8.658936 30 C 8.226222 9.131877 9.180144 8.362118 7.405573 31 C 11.882553 12.763474 12.796684 11.992548 11.096456 32 H 4.644817 4.719946 4.916332 4.915636 4.778510 33 H 4.002679 5.097890 6.033970 5.990117 5.069881 34 H 1.083526 2.132914 3.402019 3.866881 3.400288 35 H 3.401607 2.145448 1.089967 2.175958 3.389463 36 H 3.972402 4.903616 4.898120 3.935562 2.703772 37 H 7.376419 8.611342 9.290918 8.880911 7.730893 38 H 9.134615 10.294524 10.775201 10.200127 9.072718 39 H 11.200480 12.260257 12.577708 11.911942 10.865211 40 H 9.960955 10.712100 10.555680 9.660707 8.862627 41 H 7.532928 8.361488 8.298655 7.421830 6.514910 42 H 4.049057 4.999902 5.089648 4.176346 2.937277 43 H 4.386114 5.613308 6.100279 5.459135 4.172307 21 22 23 24 25 21 C 0.000000 22 C 1.383571 0.000000 23 C 3.797485 2.428771 0.000000 24 C 3.528234 2.223959 1.401529 0.000000 25 C 4.802852 3.603187 2.550129 1.469544 0.000000 26 C 6.016838 4.726472 3.019959 2.506454 1.401984 27 C 7.215715 5.984633 4.403818 3.776027 2.422115 28 C 7.410722 6.328469 5.212278 4.262641 2.793317 29 C 6.470818 5.547875 4.964230 3.756012 2.422449 30 C 5.105283 4.163292 3.788030 2.476935 1.402736 31 C 8.790294 7.742539 6.616715 5.692503 4.223200 32 H 6.503193 7.734182 9.818796 9.943770 11.277146 33 H 4.633267 5.281402 6.658913 7.251205 8.700834 34 H 3.895460 4.641405 6.314654 6.649989 8.023629 35 H 6.068912 7.174633 9.308067 9.055935 10.112114 36 H 1.084631 2.091344 4.463445 3.867738 4.921101 37 H 4.846302 3.493098 1.082128 2.235247 2.934669 38 H 6.195329 4.838593 2.718421 2.744048 2.167153 39 H 8.150950 6.874993 5.062513 4.654552 3.407393 40 H 6.956557 6.192979 5.910163 4.626229 3.408165 41 H 4.477987 3.774605 4.059441 2.666471 2.149921 42 H 2.689560 3.862865 6.050885 5.862315 7.054264 43 H 2.818358 3.514279 5.215009 5.410242 6.730697 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410599 1.401859 0.000000 29 C 2.794433 2.431776 1.402438 0.000000 30 C 2.420156 2.793784 2.410081 1.385865 0.000000 31 C 3.716759 2.450087 1.429883 2.451988 3.717136 32 H 12.419147 13.663214 13.869923 12.863958 11.539206 33 H 9.550668 10.906948 11.468305 10.779463 9.406353 34 H 9.056891 10.338271 10.693318 9.842274 8.489825 35 H 11.397226 12.434926 12.324241 11.152188 9.989790 36 H 6.241488 7.313824 7.305491 6.220556 4.923157 37 H 2.886729 4.217033 5.257641 5.293706 4.304386 38 H 1.085094 2.132134 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413294 3.878676 40 H 3.879474 3.413217 2.158976 1.085070 2.150310 41 H 3.398966 3.878362 3.397811 2.148290 1.084661 42 H 8.220615 9.376404 9.518155 8.536389 7.253657 43 H 7.694540 8.957072 9.357048 8.588841 7.265567 31 32 33 34 35 31 C 0.000000 32 H 15.225166 0.000000 33 H 12.889418 4.164131 0.000000 34 H 12.081720 4.926328 3.519748 0.000000 35 H 13.540580 5.492500 6.993815 4.271416 0.000000 36 H 8.622220 6.664063 5.413387 4.527781 5.885594 37 H 6.589067 10.679856 7.286350 7.069532 10.242314 38 H 4.580155 12.426016 9.271619 8.988491 11.690128 39 H 2.670756 14.553520 11.625151 11.168673 13.425187 40 H 2.673342 13.201788 11.413742 10.344306 11.253150 41 H 4.597218 10.785483 8.977025 7.909554 9.086916 42 H 10.842018 4.591275 3.832742 4.506397 6.123902 43 H 10.734502 5.157265 2.778916 4.415216 7.178618 36 37 38 39 40 36 H 0.000000 37 H 5.543126 0.000000 38 H 6.590396 2.228729 0.000000 39 H 8.313144 4.666596 2.457729 0.000000 40 H 6.551040 6.317697 4.964380 4.306771 0.000000 41 H 4.122072 4.785070 4.303572 4.963272 2.484049 42 H 2.690446 7.025567 8.361051 10.290644 8.904057 43 H 3.392292 6.040659 7.610104 9.755819 9.152489 41 42 43 41 H 0.000000 42 H 6.554746 0.000000 43 H 6.793711 1.784593 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396868 0.0578584 0.0550248 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6215732886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5767567032 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000394 0.000233 -0.000110 Rot= 1.000000 -0.000004 0.000002 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2697 2471. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2343 1511. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532479 A.U. after 7 cycles NFock= 7 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 0.000000436 0.000002549 0.000000812 2 9 0.000000001 -0.000000466 -0.000000445 3 9 -0.000004099 -0.000003073 -0.000004074 4 8 0.000002318 0.000000208 0.000002022 5 1 -0.000001600 -0.000000019 -0.000001442 6 7 0.000005625 0.000001455 -0.000002843 7 7 -0.000003112 0.000000982 -0.000000231 8 7 0.000004471 -0.000001706 -0.000002848 9 7 0.000000889 0.000000102 -0.000001620 10 7 0.000001049 -0.000001418 -0.000000697 11 6 -0.000003134 0.000000891 0.000000076 12 6 -0.000007352 0.000002894 0.000003518 13 6 -0.000002210 0.000000677 0.000002003 14 6 0.000000935 0.000002021 -0.000002187 15 6 -0.000001350 -0.000005220 0.000002651 16 6 0.000000345 0.000000960 0.000000945 17 6 -0.000000869 0.000001986 0.000000846 18 6 0.000000454 -0.000001695 0.000000909 19 6 -0.000003373 0.000000850 -0.000001041 20 6 0.000004811 0.000006041 0.000003534 21 6 0.000000043 -0.000002880 -0.000001258 22 6 -0.000000991 -0.000000549 0.000001224 23 6 0.000000859 -0.000000367 -0.000002955 24 6 -0.000000102 -0.000001104 0.000002854 25 6 0.000000736 0.000001010 -0.000001067 26 6 0.000001074 -0.000000414 -0.000000277 27 6 0.000000629 0.000000663 0.000000152 28 6 0.000001378 -0.000002088 -0.000002072 29 6 0.000000155 -0.000000587 0.000001644 30 6 0.000000565 -0.000001852 -0.000000653 31 6 0.000000216 0.000000248 0.000002924 32 1 -0.000000517 0.000000733 -0.000000768 33 1 -0.000000359 0.000000152 -0.000000126 34 1 -0.000001071 -0.000000376 -0.000001078 35 1 -0.000002036 0.000000401 0.000000766 36 1 0.000000632 0.000000601 0.000000571 37 1 0.000001079 -0.000000830 -0.000000033 38 1 0.000001058 -0.000000966 0.000000025 39 1 0.000001133 -0.000001056 0.000000208 40 1 0.000000117 -0.000000581 0.000000340 41 1 0.000000047 -0.000000116 0.000000299 42 1 0.000000308 0.000001274 0.000000015 43 1 0.000000811 0.000000665 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007352 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006259 RMS 0.000000933 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= -3.29D-09 DEPred=-3.05D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.27D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00033 0.00552 0.00588 0.00925 0.01177 Eigenvalues --- 0.01301 0.01428 0.01553 0.01627 0.01793 Eigenvalues --- 0.01822 0.01839 0.01979 0.02020 0.02057 Eigenvalues --- 0.02062 0.02123 0.02128 0.02157 0.02166 Eigenvalues --- 0.02166 0.02191 0.02195 0.02200 0.02256 Eigenvalues --- 0.02272 0.02294 0.02381 0.02451 0.02494 Eigenvalues --- 0.02520 0.03189 0.04040 0.04717 0.05424 Eigenvalues --- 0.05557 0.06516 0.06704 0.06868 0.07279 Eigenvalues --- 0.08057 0.08358 0.09296 0.12737 0.13011 Eigenvalues --- 0.15529 0.15817 0.15904 0.15972 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16056 0.16154 Eigenvalues --- 0.16312 0.16584 0.19298 0.22038 0.22280 Eigenvalues --- 0.22975 0.23255 0.23390 0.23687 0.23868 Eigenvalues --- 0.23987 0.24331 0.24863 0.24930 0.25008 Eigenvalues --- 0.25013 0.25327 0.25567 0.25895 0.26798 Eigenvalues --- 0.27135 0.29193 0.33109 0.33350 0.34335 Eigenvalues --- 0.34446 0.34900 0.35033 0.35261 0.35295 Eigenvalues --- 0.35312 0.35386 0.35450 0.35579 0.35738 Eigenvalues --- 0.35894 0.35981 0.36357 0.38772 0.40300 Eigenvalues --- 0.40705 0.41210 0.41503 0.41783 0.42344 Eigenvalues --- 0.43779 0.44211 0.44690 0.45367 0.45728 Eigenvalues --- 0.46363 0.46521 0.46751 0.48379 0.48426 Eigenvalues --- 0.49312 0.51403 0.52192 0.52481 0.53462 Eigenvalues --- 0.53958 0.54612 0.55150 0.56539 0.58504 Eigenvalues --- 0.60359 0.66623 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.21977301D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28745 -0.13899 -0.14846 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013815 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 3.36091 -0.00000 0.00001 -0.00001 0.00000 3.36092 R2 3.19271 -0.00000 -0.00000 -0.00000 -0.00001 3.19270 R3 2.54692 0.00000 -0.00000 0.00000 -0.00000 2.54692 R4 2.58992 -0.00001 0.00001 -0.00001 -0.00000 2.58992 R5 1.82715 0.00000 -0.00000 0.00000 -0.00000 1.82714 R6 2.66755 -0.00000 0.00001 0.00000 0.00001 2.66756 R7 2.56908 -0.00000 -0.00000 0.00000 -0.00000 2.56907 R8 2.49405 0.00000 0.00000 0.00000 0.00001 2.49406 R9 2.55395 0.00000 -0.00000 0.00000 -0.00000 2.55395 R10 2.49471 0.00000 0.00000 -0.00000 0.00000 2.49471 R11 2.54516 -0.00000 -0.00000 -0.00000 -0.00001 2.54516 R12 2.71827 0.00000 0.00000 0.00000 0.00001 2.71828 R13 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R14 2.53265 0.00000 0.00000 0.00000 0.00000 2.53265 R15 2.19742 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R18 2.92643 -0.00000 -0.00001 -0.00001 -0.00002 2.92641 R19 2.05556 0.00000 -0.00000 0.00000 -0.00000 2.05556 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95524 -0.00000 -0.00001 -0.00001 -0.00002 2.95521 R22 2.78695 -0.00000 0.00000 -0.00000 -0.00000 2.78695 R23 2.64037 -0.00000 0.00000 -0.00000 0.00000 2.64037 R24 2.63685 0.00000 0.00001 0.00001 0.00001 2.63686 R25 2.62449 0.00000 -0.00000 0.00000 -0.00000 2.62449 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64406 -0.00000 0.00000 -0.00000 0.00000 2.64406 R28 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R30 2.58400 0.00000 -0.00000 0.00000 -0.00000 2.58399 R31 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R32 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R33 2.64851 0.00000 -0.00000 0.00000 0.00000 2.64851 R34 2.04493 0.00000 0.00000 0.00000 0.00000 2.04493 R35 2.77704 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R36 2.64937 -0.00000 -0.00000 0.00000 -0.00000 2.64937 R37 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R38 2.62046 0.00000 0.00000 0.00000 0.00000 2.62047 R39 2.05053 0.00000 -0.00000 0.00000 0.00000 2.05053 R40 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R41 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R42 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R43 2.70209 0.00000 -0.00000 0.00000 0.00000 2.70209 R44 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R45 2.05048 0.00000 -0.00000 -0.00000 -0.00000 2.05048 R46 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 A1 1.55105 0.00000 -0.00000 0.00000 -0.00000 1.55105 A2 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A3 1.78699 -0.00000 -0.00000 -0.00000 -0.00000 1.78699 A4 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A5 1.91663 0.00000 -0.00000 0.00000 0.00000 1.91663 A6 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A7 2.24951 -0.00000 0.00001 -0.00001 0.00000 2.24951 A8 1.95632 -0.00000 0.00000 -0.00000 0.00000 1.95632 A9 2.01153 -0.00000 0.00000 -0.00000 0.00000 2.01153 A10 2.15069 -0.00000 -0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A12 1.92515 -0.00000 0.00000 -0.00000 0.00000 1.92515 A13 2.21921 0.00000 0.00000 0.00000 0.00000 2.21921 A14 2.13883 0.00000 -0.00000 -0.00000 -0.00000 2.13883 A15 1.93128 -0.00000 0.00000 -0.00001 -0.00001 1.93127 A16 1.88031 0.00000 -0.00001 0.00000 -0.00001 1.88031 A17 1.91762 0.00000 0.00000 -0.00000 0.00000 1.91762 A18 1.92829 0.00000 0.00001 0.00001 0.00001 1.92830 A19 1.88909 0.00000 0.00000 0.00001 0.00001 1.88910 A20 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A21 1.82864 -0.00000 -0.00001 0.00000 -0.00001 1.82864 A22 1.95261 0.00000 -0.00000 0.00000 0.00000 1.95261 A23 1.96036 -0.00000 0.00000 -0.00001 -0.00000 1.96036 A24 1.90534 0.00000 0.00002 0.00000 0.00003 1.90536 A25 1.94948 0.00000 0.00002 -0.00000 0.00002 1.94951 A26 1.86820 -0.00000 -0.00004 0.00000 -0.00004 1.86816 A27 2.08514 0.00000 0.00001 0.00001 0.00002 2.08515 A28 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A29 2.07057 -0.00000 -0.00001 -0.00000 -0.00001 2.07056 A30 2.07665 0.00000 0.00000 0.00000 0.00001 2.07665 A31 2.13235 0.00000 -0.00000 0.00001 0.00001 2.13236 A32 2.07215 -0.00000 -0.00000 -0.00001 -0.00001 2.07214 A33 2.06775 -0.00000 0.00000 -0.00000 -0.00000 2.06775 A34 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A35 2.12301 0.00000 -0.00000 0.00000 -0.00000 2.12301 A36 2.06521 0.00000 0.00000 0.00000 0.00000 2.06522 A37 2.06890 -0.00000 -0.00001 0.00000 -0.00001 2.06890 A38 2.14777 -0.00000 0.00000 -0.00000 0.00000 2.14777 A39 2.10302 -0.00000 -0.00000 -0.00000 -0.00001 2.10302 A40 2.05799 -0.00000 -0.00001 -0.00000 -0.00001 2.05798 A41 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A42 2.12343 0.00000 0.00001 0.00000 0.00001 2.12344 A43 2.22298 0.00000 0.00001 0.00000 0.00001 2.22299 A44 2.04770 -0.00000 -0.00001 0.00000 -0.00001 2.04769 A45 2.01251 -0.00000 0.00000 -0.00000 -0.00000 2.01251 A46 1.96729 0.00000 -0.00000 0.00000 -0.00000 1.96729 A47 2.19508 -0.00000 -0.00000 -0.00000 -0.00001 2.19508 A48 2.11943 0.00000 0.00001 0.00000 0.00001 2.11943 A49 1.94941 -0.00000 0.00000 0.00000 0.00000 1.94941 A50 2.10231 -0.00000 0.00000 -0.00000 0.00000 2.10231 A51 2.23134 0.00000 -0.00001 0.00000 -0.00001 2.23133 A52 2.00062 -0.00000 -0.00000 -0.00000 -0.00000 2.00062 A53 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A54 2.18660 0.00000 -0.00000 0.00001 0.00000 2.18660 A55 2.12177 -0.00000 -0.00000 0.00000 -0.00000 2.12177 A56 2.07950 0.00000 -0.00000 -0.00000 -0.00000 2.07950 A57 2.08191 0.00000 0.00000 -0.00000 0.00000 2.08191 A58 2.10454 -0.00000 -0.00000 -0.00000 -0.00000 2.10454 A59 2.10669 0.00000 -0.00000 0.00000 -0.00000 2.10669 A60 2.07189 -0.00000 0.00000 -0.00000 0.00000 2.07189 A61 2.08815 0.00000 -0.00000 -0.00000 -0.00000 2.08815 A62 2.10212 -0.00000 0.00000 -0.00000 -0.00000 2.10212 A63 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A65 2.09113 0.00000 -0.00000 0.00000 -0.00000 2.09113 A66 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A67 2.08771 -0.00000 -0.00000 -0.00000 -0.00000 2.08771 A68 2.09259 0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.10289 0.00000 0.00000 -0.00000 0.00000 2.10289 A70 2.10511 -0.00000 -0.00000 0.00000 -0.00000 2.10511 A71 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A72 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A73 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 A74 3.14135 -0.00000 -0.00001 0.00000 -0.00001 3.14135 D1 -0.00702 0.00000 -0.00001 0.00000 -0.00000 -0.00703 D2 3.07844 0.00000 -0.00001 0.00002 0.00001 3.07845 D3 -0.00007 -0.00000 0.00001 -0.00000 0.00000 -0.00007 D4 3.12523 0.00000 -0.00001 -0.00000 -0.00001 3.12522 D5 -2.87978 0.00000 -0.00002 0.00007 0.00005 -2.87973 D6 -0.81766 0.00000 -0.00000 0.00008 0.00008 -0.81758 D7 1.28391 0.00000 -0.00005 0.00008 0.00003 1.28394 D8 0.00378 0.00000 0.00001 0.00005 0.00006 0.00384 D9 3.13663 0.00000 -0.00000 0.00003 0.00002 3.13665 D10 -0.01146 -0.00000 0.00001 -0.00009 -0.00008 -0.01154 D11 3.12957 -0.00000 -0.00002 -0.00000 -0.00002 3.12955 D12 -0.01217 -0.00000 0.00004 -0.00007 -0.00004 -0.01221 D13 -3.02546 -0.00000 -0.00003 -0.00003 -0.00005 -3.02551 D14 0.00518 -0.00000 -0.00003 0.00001 -0.00002 0.00517 D15 -3.12783 0.00000 -0.00001 0.00004 0.00002 -3.12780 D16 0.01568 0.00000 -0.00003 0.00011 0.00008 0.01576 D17 -3.12538 0.00000 -0.00000 0.00002 0.00002 -3.12536 D18 3.01560 0.00000 0.00004 0.00006 0.00010 3.01570 D19 -0.12546 -0.00000 0.00006 -0.00003 0.00004 -0.12542 D20 1.74807 -0.00000 0.00004 -0.00002 0.00001 1.74808 D21 -0.36160 -0.00000 0.00003 -0.00003 0.00001 -0.36159 D22 -2.45009 -0.00000 0.00004 -0.00002 0.00002 -2.45008 D23 -1.23824 0.00000 -0.00004 0.00003 -0.00001 -1.23825 D24 2.93527 0.00000 -0.00004 0.00003 -0.00001 2.93526 D25 0.84678 0.00000 -0.00003 0.00003 -0.00000 0.84678 D26 0.01241 -0.00000 0.00000 -0.00000 0.00000 0.01241 D27 -3.07581 -0.00000 0.00001 -0.00002 -0.00001 -3.07582 D28 -0.01273 0.00000 -0.00000 0.00000 0.00000 -0.01273 D29 -3.13997 0.00000 0.00001 0.00000 0.00001 -3.13996 D30 1.20774 -0.00000 0.00002 -0.00003 -0.00001 1.20773 D31 -0.88623 -0.00000 0.00001 -0.00004 -0.00002 -0.88625 D32 -2.94881 -0.00000 0.00003 -0.00004 -0.00001 -2.94882 D33 -2.99451 -0.00000 0.00001 -0.00003 -0.00002 -2.99453 D34 1.19471 -0.00000 0.00000 -0.00004 -0.00003 1.19468 D35 -0.86788 -0.00000 0.00002 -0.00004 -0.00001 -0.86789 D36 -0.89438 0.00000 0.00001 -0.00002 -0.00001 -0.89440 D37 -2.98835 -0.00000 0.00001 -0.00003 -0.00003 -2.98838 D38 1.23225 0.00000 0.00002 -0.00003 -0.00001 1.23224 D39 -0.08464 -0.00000 0.00004 0.00000 0.00004 -0.08460 D40 -3.11793 -0.00000 0.00003 -0.00001 0.00002 -3.11791 D41 1.93118 0.00000 0.00005 0.00001 0.00005 1.93124 D42 -1.10211 0.00000 0.00003 0.00000 0.00003 -1.10207 D43 -2.23914 0.00000 0.00007 0.00001 0.00007 -2.23907 D44 1.01076 0.00000 0.00005 -0.00000 0.00005 1.01081 D45 0.13204 -0.00000 -0.00001 -0.00007 -0.00008 0.13196 D46 -3.00978 -0.00000 0.00001 -0.00006 -0.00005 -3.00983 D47 -1.91678 -0.00000 -0.00002 -0.00006 -0.00008 -1.91686 D48 1.22459 -0.00000 -0.00000 -0.00005 -0.00006 1.22453 D49 2.28174 -0.00000 -0.00004 -0.00007 -0.00010 2.28164 D50 -0.86007 -0.00000 -0.00002 -0.00006 -0.00008 -0.86015 D51 -3.06313 -0.00000 -0.00001 -0.00002 -0.00003 -3.06316 D52 0.00900 -0.00000 0.00000 -0.00002 -0.00001 0.00899 D53 -0.02661 -0.00000 0.00000 -0.00002 -0.00001 -0.02662 D54 3.04552 -0.00000 0.00002 -0.00001 0.00001 3.04553 D55 0.02421 0.00000 0.00002 0.00003 0.00005 0.02425 D56 3.11072 0.00000 0.00002 0.00004 0.00006 3.11078 D57 -3.00996 0.00000 0.00000 0.00003 0.00003 -3.00993 D58 0.07656 0.00000 0.00001 0.00003 0.00004 0.07660 D59 3.13779 -0.00000 0.00001 -0.00001 -0.00001 3.13778 D60 -0.05548 -0.00000 -0.00002 -0.00001 -0.00003 -0.05550 D61 0.06324 -0.00000 -0.00001 -0.00002 -0.00003 0.06321 D62 -3.13003 -0.00000 -0.00003 -0.00001 -0.00004 -3.13007 D63 -3.10537 0.00000 -0.00000 0.00002 0.00002 -3.10535 D64 0.08923 0.00000 0.00002 0.00003 0.00005 0.08928 D65 0.08858 0.00000 0.00002 0.00002 0.00004 0.08862 D66 -3.00000 0.00000 0.00004 0.00002 0.00006 -2.99994 D67 -0.03863 0.00000 -0.00001 0.00000 -0.00001 -0.03864 D68 3.04740 -0.00000 -0.00003 -0.00000 -0.00004 3.04736 D69 3.04171 -0.00000 0.00000 -0.00002 -0.00002 3.04169 D70 -0.04349 -0.00000 -0.00000 -0.00002 -0.00003 -0.04352 D71 0.07032 0.00000 0.00004 -0.00001 0.00002 0.07034 D72 -3.13195 0.00000 0.00003 0.00000 0.00004 -3.13192 D73 -3.07105 -0.00000 0.00002 -0.00003 -0.00000 -3.07105 D74 0.00986 0.00000 0.00002 -0.00001 0.00001 0.00987 D75 0.00726 0.00000 -0.00000 0.00000 -0.00000 0.00726 D76 3.13364 -0.00000 -0.00001 -0.00000 -0.00001 3.13363 D77 -3.11654 -0.00000 0.00001 0.00000 0.00001 -3.11653 D78 0.00984 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D79 -2.98820 -0.00000 0.00011 0.00001 0.00012 -2.98808 D80 0.15114 0.00000 0.00011 0.00001 0.00012 0.15126 D81 0.16937 0.00000 0.00012 0.00001 0.00014 0.16951 D82 -2.97448 0.00000 0.00012 0.00001 0.00014 -2.97434 D83 -3.13870 0.00000 0.00001 -0.00000 0.00000 -3.13870 D84 0.01558 -0.00000 0.00001 -0.00000 0.00001 0.01559 D85 0.00515 -0.00000 0.00001 -0.00000 0.00000 0.00515 D86 -3.12375 -0.00000 0.00001 -0.00000 0.00001 -3.12374 D87 3.13899 0.00000 -0.00001 0.00000 -0.00000 3.13899 D88 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D89 -0.00481 0.00000 -0.00001 0.00000 -0.00000 -0.00481 D90 3.13873 0.00000 -0.00000 0.00000 -0.00000 3.13873 D91 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13916 -0.00000 0.00000 -0.00000 0.00000 -3.13916 D93 3.12722 0.00000 -0.00001 -0.00000 -0.00001 3.12721 D94 -0.01001 0.00000 -0.00001 0.00000 -0.00001 -0.01002 D95 -0.00168 0.00000 -0.00000 0.00000 -0.00000 -0.00169 D96 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D97 3.13557 0.00000 -0.00001 0.00000 -0.00000 3.13556 D98 -0.00402 0.00000 -0.00001 0.00000 -0.00000 -0.00402 D99 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D102 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D103 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00126 D104 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D105 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D106 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000698 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-1.282600D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183713 5.328699 7.763338 2 9 0 -0.088666 7.404650 1.279938 3 9 0 2.987885 10.137134 4.855089 4 8 0 2.690825 5.904102 5.077176 5 1 0 1.740728 5.733060 5.023096 6 7 0 4.833747 6.200363 1.547516 7 7 0 4.814021 8.211808 2.584820 8 7 0 4.680098 7.210647 3.482746 9 7 0 1.873064 7.710337 8.780517 10 7 0 -0.074035 9.164069 15.980869 11 6 0 4.905846 7.553988 1.443932 12 6 0 4.682429 6.023499 2.846627 13 6 0 4.403910 7.493529 4.865801 14 6 0 2.898999 7.296948 5.173581 15 6 0 2.052432 8.086782 4.122363 16 6 0 1.301521 7.384103 3.176522 17 6 0 0.628937 8.093049 2.189687 18 6 0 0.632046 9.491897 2.159554 19 6 0 1.411942 10.165108 3.078192 20 6 0 2.124674 9.476536 4.020337 21 6 0 2.540601 7.826174 6.502671 22 6 0 2.189255 7.102057 7.628050 23 6 0 1.761294 5.487677 9.391441 24 6 0 1.642342 6.832750 9.766826 25 6 0 1.278770 7.310747 11.108053 26 6 0 1.208204 6.439001 12.203789 27 6 0 0.859630 6.911598 13.459998 28 6 0 0.577860 8.273684 13.634728 29 6 0 0.649569 9.155487 12.546559 30 6 0 0.998546 8.672382 11.295380 31 6 0 0.218437 8.765010 14.928554 32 1 0 5.037359 8.070060 0.502781 33 1 0 4.572332 5.084763 3.368396 34 1 0 1.276712 6.301226 3.148356 35 1 0 -0.018368 9.998852 1.446820 36 1 0 2.548858 8.903464 6.628383 37 1 0 1.601867 4.610585 10.004869 38 1 0 1.436376 5.384459 12.088423 39 1 0 0.807902 6.235397 14.306839 40 1 0 0.430619 10.208704 12.688580 41 1 0 1.056855 9.344012 10.445672 42 1 0 4.700852 8.521913 5.059352 43 1 0 4.975013 6.815691 5.504779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176890 0.000000 3 F 5.676765 5.450995 0.000000 4 O 2.793514 4.939254 4.249251 0.000000 5 H 2.805115 4.489112 4.580338 0.966883 0.000000 6 N 6.813143 5.074648 5.463096 4.139853 4.675981 7 N 6.484434 5.137174 3.492245 4.005659 4.640529 8 N 5.300673 5.256530 3.648457 2.864694 3.632607 9 N 2.608324 7.758898 4.747752 4.200709 4.247981 10 N 9.345336 14.805848 11.580379 11.711633 11.624885 11 C 7.231654 4.999434 4.689052 4.563869 5.113136 12 C 5.558811 5.208208 4.881331 2.992673 3.670828 13 C 4.243994 5.748874 2.998982 2.346406 3.196330 14 C 3.330538 4.908991 2.859370 1.411613 1.951917 15 C 4.569569 3.623393 2.369791 2.466436 2.539387 16 C 5.103120 2.351611 3.638763 2.780837 2.515687 17 C 6.412843 1.347772 4.104545 4.168989 3.851472 18 C 7.151384 2.376920 3.637612 5.061952 4.853649 19 C 6.777690 3.620176 2.375236 4.877259 4.851165 20 C 5.587315 4.086731 1.370524 3.768252 3.894425 21 C 2.820289 5.862394 2.873174 2.397700 2.685156 22 C 1.778520 6.751223 4.187937 2.862452 2.976762 23 C 1.689506 8.537775 6.610632 4.432868 4.375279 24 C 2.563048 8.680479 6.070799 4.894336 4.870520 25 C 3.991811 9.923232 7.071711 6.351695 6.303110 26 C 4.679956 11.042865 8.417056 7.298828 7.234934 27 C 6.058935 12.226864 9.432815 8.639446 8.564262 28 C 6.762021 12.403238 9.293155 9.127500 9.053576 29 C 6.314832 11.425724 8.098769 8.398209 8.337033 30 C 5.006012 10.153731 6.897848 7.013790 6.966490 31 C 8.186016 13.719679 10.536947 10.552116 10.470347 32 H 8.268860 5.227129 5.236004 5.578771 6.063217 33 H 5.008045 5.609673 5.499744 2.670451 3.343097 34 H 4.802762 2.563745 4.533789 2.424411 2.013150 35 H 8.158302 2.600515 4.546754 6.106242 5.837906 36 H 3.768342 6.148889 2.204372 3.379730 3.644376 37 H 2.424602 9.316068 7.680106 5.209720 5.108551 38 H 4.389531 11.100913 8.792964 7.141517 7.080466 39 H 6.747767 13.109963 10.455212 9.425595 9.344003 40 H 7.151630 11.759655 8.240650 9.031701 8.972593 41 H 4.958575 9.438433 5.967624 6.582066 6.550648 42 H 4.883047 6.202558 2.363243 3.300525 4.067105 43 H 3.886334 6.620951 3.924635 2.496268 3.444518 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188469 1.351492 0.000000 9 N 7.960023 6.876580 6.016270 0.000000 10 N 15.530343 14.291746 13.513723 7.599316 0.000000 11 C 1.359496 1.320145 2.079810 7.940257 15.450375 12 C 1.319798 2.207839 1.346838 6.778569 14.317662 13 C 3.587207 2.426312 1.438452 4.666603 12.099067 14 C 4.253715 3.347530 2.457373 3.772721 11.363210 15 C 4.233689 3.163233 2.842771 4.676781 12.095726 16 C 4.065897 3.656893 3.396857 5.642503 13.000451 17 C 4.655650 4.205373 4.343103 6.718136 13.850557 18 C 5.372437 4.394132 4.831321 6.967871 13.843221 19 C 5.456274 3.953852 4.424178 6.225355 13.026484 20 C 4.918051 3.300429 3.457376 5.083510 12.164961 21 C 5.696959 4.546065 3.751835 2.376469 9.922828 22 C 6.691732 5.792678 4.837317 1.340955 8.896289 23 C 8.454291 7.941670 6.811807 2.307799 7.765620 24 C 8.839798 7.971359 6.990023 1.340223 6.855314 25 C 10.260345 9.271214 8.350111 2.435217 5.386021 26 C 11.258670 10.424458 9.418390 3.711755 4.830783 27 C 12.578023 11.644623 10.687888 4.854130 3.507157 28 C 12.981215 11.834245 11.000961 5.055520 2.592706 29 C 12.133385 10.838332 10.108425 4.215266 3.509724 30 C 10.762922 9.520705 8.759437 2.831051 4.831769 31 C 14.385085 13.183064 12.382608 6.453564 1.162822 32 H 2.151440 2.098776 3.121926 8.869221 16.336904 33 H 2.151396 3.232772 2.131682 6.593234 14.046491 34 H 3.901969 4.059612 3.538629 5.836305 13.217177 35 H 6.162928 5.276415 5.830494 7.911884 14.558108 36 H 6.192147 4.686123 4.159669 2.551848 9.716814 37 H 9.192348 8.851207 7.666415 3.343808 7.697755 38 H 11.104888 10.474773 9.376266 4.067266 5.631867 39 H 13.379424 12.544358 11.537158 5.818098 3.486733 40 H 12.632405 11.193203 10.573259 4.857515 3.490716 41 H 10.164872 8.785851 8.133970 2.471403 5.652406 42 H 4.211918 2.496454 2.050741 4.743638 11.936977 43 H 4.007307 3.240559 2.081245 4.599233 11.864073 11 12 13 14 15 11 C 0.000000 12 C 2.088029 0.000000 13 C 3.459015 2.513091 0.000000 14 C 4.243086 3.196405 1.548589 0.000000 15 C 3.949662 3.577921 2.536552 1.563832 0.000000 16 C 4.002735 3.659318 3.534184 2.558862 1.397225 17 C 4.374779 4.598414 4.665987 3.832829 2.400336 18 C 4.746890 5.376565 5.054128 4.363626 2.800797 19 C 4.657909 5.282295 4.391441 3.850758 2.412460 20 C 4.250761 4.454567 3.137203 2.584599 1.395365 21 C 5.591003 4.604750 2.502382 1.474792 2.443787 22 C 6.769596 5.499201 3.562017 2.562448 3.643933 23 C 8.793221 7.187122 5.611441 4.728444 5.882456 24 C 8.968902 7.601722 5.664180 4.784618 5.796614 25 C 10.325216 9.027351 6.983238 6.151690 7.071114 26 C 11.431984 9.989963 8.072833 7.281393 8.290799 27 C 12.695289 11.315748 9.314547 8.542378 9.486583 28 C 12.956270 11.759845 9.599030 8.827951 9.627793 29 C 11.997875 10.961842 8.709260 7.929370 8.606813 30 C 10.656867 9.590047 7.370595 6.555911 7.273636 31 C 14.327365 13.168753 10.972413 10.222530 10.981680 32 H 1.081384 3.131773 4.446301 5.194868 4.691636 33 H 3.148311 1.079624 2.841257 3.309455 3.991300 34 H 4.200606 3.430318 3.761725 2.779355 2.176842 35 H 5.497749 6.313508 6.125570 5.449776 3.886226 36 H 5.852778 5.210374 2.921614 2.195437 2.682079 37 H 9.636885 7.920014 6.524786 5.678068 6.847688 38 H 11.403915 9.816111 8.088307 7.322017 8.434465 39 H 13.564152 12.099311 10.180735 9.429528 10.425931 40 H 12.390209 11.509035 9.184503 8.428905 8.972899 41 H 9.952399 9.050750 6.764763 5.948018 6.523499 42 H 3.748355 3.337449 1.087755 2.181802 2.842783 43 H 4.127995 2.789076 1.092664 2.156649 3.473935 16 17 18 19 20 16 C 0.000000 17 C 1.388819 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784934 2.386623 1.380344 0.000000 20 C 2.401641 2.739077 2.385516 1.367390 0.000000 21 C 3.576872 4.725200 5.027911 4.297854 3.009763 22 C 4.547936 5.743906 6.167713 5.539649 4.319481 23 C 6.514064 7.741799 8.343211 7.864955 6.700134 24 C 6.622103 7.747798 8.121721 7.476331 6.343846 25 C 7.931902 8.976164 9.233163 8.523132 7.459350 26 C 9.077085 10.166300 10.513743 9.859102 8.776982 27 C 10.303805 11.334414 11.593523 10.893680 9.863389 28 C 10.520889 11.446580 11.539784 10.757027 9.812034 29 C 9.558265 10.411243 10.392466 9.552514 8.658837 30 C 8.226014 9.131587 9.179828 8.361896 7.405476 31 C 11.882349 12.763180 12.796359 11.992323 11.096360 32 H 4.644989 4.720209 4.916636 4.915855 4.778610 33 H 4.002747 5.097991 6.034068 5.990175 5.069884 34 H 1.083527 2.132906 3.402015 3.866885 3.400291 35 H 3.401601 2.145446 1.089968 2.175959 3.389458 36 H 3.972361 4.903559 4.898046 3.935502 2.703747 37 H 7.376241 8.611110 9.290680 8.880747 7.730810 38 H 9.134481 10.294338 10.774991 10.199974 9.072643 39 H 11.200319 12.260027 12.577450 11.911759 10.865127 40 H 9.960728 10.711773 10.555320 9.660459 8.862524 41 H 7.532705 8.361179 8.298319 7.421593 6.514808 42 H 4.049088 4.999940 5.089684 4.176364 2.937269 43 H 4.386162 5.613364 6.100326 5.459157 4.172301 21 22 23 24 25 21 C 0.000000 22 C 1.383570 0.000000 23 C 3.797482 2.428769 0.000000 24 C 3.528238 2.223961 1.401529 0.000000 25 C 4.802856 3.603187 2.550131 1.469543 0.000000 26 C 6.016832 4.726467 3.019971 2.506452 1.401984 27 C 7.215712 5.984629 4.403828 3.776026 2.422115 28 C 7.410726 6.328466 5.212278 4.262638 2.793316 29 C 6.470831 5.547877 4.964225 3.756011 2.422449 30 C 5.105297 4.163293 3.788022 2.476932 1.402735 31 C 8.790299 7.742538 6.616716 5.692501 4.223199 32 H 6.503228 7.734222 9.818838 9.943823 11.277205 33 H 4.633243 5.281400 6.658929 7.251221 8.700853 34 H 3.895422 4.641306 6.314490 6.649838 8.023460 35 H 6.068812 7.174442 9.307786 9.055642 10.111770 36 H 1.084632 2.091343 4.463445 3.867745 4.921109 37 H 4.846300 3.493097 1.082129 2.235245 2.934669 38 H 6.195313 4.838584 2.718444 2.744045 2.167153 39 H 8.150942 6.874988 5.062527 4.654551 3.407393 40 H 6.956576 6.192982 5.910154 4.626228 3.408164 41 H 4.478012 3.774611 4.059428 2.666471 2.149922 42 H 2.689592 3.862941 6.050998 5.862428 7.054385 43 H 2.818373 3.514361 5.215146 5.410364 6.730823 26 27 28 29 30 26 C 0.000000 27 C 1.386691 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794434 2.431776 1.402438 0.000000 30 C 2.420156 2.793784 2.410081 1.385866 0.000000 31 C 3.716760 2.450086 1.429885 2.451988 3.717137 32 H 12.419194 13.663269 13.869991 12.864037 11.539281 33 H 9.550679 10.906966 11.468330 10.779496 9.406382 34 H 9.056740 10.338107 10.693128 9.842069 8.489626 35 H 11.396902 12.434567 12.323830 11.151753 9.989382 36 H 6.241481 7.313821 7.305500 6.220580 4.923182 37 H 2.886749 4.217047 5.257638 5.293693 4.304371 38 H 1.085094 2.132136 3.387585 3.879382 3.410432 39 H 2.150469 1.084926 2.158533 3.413295 3.878676 40 H 3.879475 3.413216 2.158976 1.085070 2.150311 41 H 3.398966 3.878363 3.397811 2.148290 1.084661 42 H 8.220710 9.376510 9.518285 8.536543 7.253809 43 H 7.694640 8.957180 9.357178 8.588992 7.265717 31 32 33 34 35 31 C 0.000000 32 H 15.225239 0.000000 33 H 12.889448 4.164132 0.000000 34 H 12.081524 4.926491 3.519845 0.000000 35 H 13.540147 5.492889 6.993943 4.271404 0.000000 36 H 8.622231 6.664098 5.413357 4.527757 5.885500 37 H 6.589066 10.679900 7.286377 7.069354 10.242011 38 H 4.580157 12.426047 9.271618 8.988368 11.689851 39 H 2.670756 14.553568 11.625164 11.168521 13.424843 40 H 2.673341 13.201878 11.413781 10.344087 11.252679 41 H 4.597218 10.785567 8.977060 7.909343 9.086487 42 H 10.842152 4.591270 3.832734 4.506450 6.123950 43 H 10.734635 5.157258 2.778919 4.415295 7.178676 36 37 38 39 40 36 H 0.000000 37 H 5.543128 0.000000 38 H 6.590376 2.228781 0.000000 39 H 8.313134 4.666620 2.457732 0.000000 40 H 6.551075 6.317679 4.964381 4.306771 0.000000 41 H 4.122117 4.785048 4.303572 4.963273 2.484049 42 H 2.690449 7.025691 8.361116 10.290735 8.904228 43 H 3.392272 6.040813 7.610174 9.755912 9.152653 41 42 43 41 H 0.000000 42 H 6.554922 0.000000 43 H 6.793879 1.784591 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396737 0.0578592 0.0550254 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6214106019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5765944439 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000083 0.000043 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2880 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2880 225. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532479 A.U. after 6 cycles NFock= 6 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 0.000001453 0.000002905 0.000000384 2 9 -0.000000776 -0.000000457 -0.000000634 3 9 -0.000003757 -0.000001787 -0.000003191 4 8 0.000002129 0.000004217 0.000001874 5 1 -0.000001810 -0.000000460 -0.000001741 6 7 -0.000006063 0.000001925 -0.000001757 7 7 -0.000001218 0.000001688 0.000000033 8 7 -0.000001131 0.000000173 -0.000001858 9 7 0.000000457 0.000000250 0.000000325 10 7 0.000001329 -0.000001318 -0.000000513 11 6 0.000002812 -0.000000022 0.000000405 12 6 0.000004220 0.000000472 0.000002443 13 6 -0.000001735 0.000001732 -0.000000303 14 6 0.000000032 -0.000004969 0.000000598 15 6 -0.000003100 0.000001408 -0.000001539 16 6 -0.000000485 -0.000001536 0.000001440 17 6 0.000000041 0.000002383 0.000002081 18 6 -0.000000345 -0.000001476 0.000000475 19 6 -0.000003254 0.000000606 -0.000001762 20 6 0.000004514 0.000002282 0.000004546 21 6 0.000000475 -0.000000394 -0.000000349 22 6 -0.000001409 -0.000002941 0.000000606 23 6 -0.000000111 -0.000000625 -0.000000118 24 6 0.000000828 -0.000000292 -0.000000728 25 6 0.000001057 0.000000215 -0.000000632 26 6 0.000000631 -0.000000057 0.000000578 27 6 0.000001163 -0.000000481 -0.000000903 28 6 0.000001179 -0.000000841 -0.000000798 29 6 0.000000504 -0.000001292 0.000000841 30 6 0.000000103 -0.000000520 0.000000128 31 6 -0.000000166 -0.000000213 0.000001906 32 1 -0.000000945 0.000000994 -0.000000505 33 1 0.000000448 0.000000035 -0.000000742 34 1 -0.000000231 -0.000000177 -0.000001183 35 1 -0.000001236 0.000000561 0.000000542 36 1 0.000000668 0.000000196 0.000000588 37 1 0.000001009 -0.000000621 -0.000000153 38 1 0.000001111 -0.000001069 -0.000000182 39 1 0.000001131 -0.000001005 0.000000227 40 1 0.000000112 -0.000000447 0.000000339 41 1 0.000000098 -0.000000284 0.000000269 42 1 -0.000000313 0.000000987 0.000000272 43 1 0.000000583 0.000000257 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004885 RMS 0.000000760 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= -8.25D-10 DEPred=-1.28D-09 R= 6.43D-01 Trust test= 6.43D-01 RLast= 4.42D-04 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00029 0.00525 0.00592 0.00734 0.01143 Eigenvalues --- 0.01310 0.01451 0.01566 0.01633 0.01793 Eigenvalues --- 0.01816 0.01831 0.01923 0.02018 0.02055 Eigenvalues --- 0.02062 0.02123 0.02128 0.02164 0.02166 Eigenvalues --- 0.02170 0.02195 0.02195 0.02200 0.02256 Eigenvalues --- 0.02268 0.02304 0.02398 0.02458 0.02495 Eigenvalues --- 0.02535 0.03541 0.04581 0.05059 0.05502 Eigenvalues --- 0.05615 0.06529 0.06634 0.07198 0.07958 Eigenvalues --- 0.08092 0.08358 0.09273 0.12755 0.13131 Eigenvalues --- 0.15750 0.15819 0.15879 0.15977 0.16001 Eigenvalues --- 0.16004 0.16008 0.16018 0.16032 0.16169 Eigenvalues --- 0.16411 0.16533 0.19381 0.22043 0.22931 Eigenvalues --- 0.22971 0.23227 0.23313 0.23699 0.23868 Eigenvalues --- 0.23983 0.24334 0.24829 0.24895 0.25011 Eigenvalues --- 0.25034 0.25368 0.25535 0.25894 0.26728 Eigenvalues --- 0.27561 0.29211 0.33020 0.33385 0.34360 Eigenvalues --- 0.34467 0.34900 0.35014 0.35269 0.35300 Eigenvalues --- 0.35316 0.35386 0.35454 0.35571 0.35738 Eigenvalues --- 0.35895 0.35987 0.36351 0.38490 0.40228 Eigenvalues --- 0.40692 0.41211 0.41561 0.42034 0.42347 Eigenvalues --- 0.43859 0.44399 0.44776 0.45355 0.45724 Eigenvalues --- 0.46338 0.46526 0.46729 0.47723 0.48534 Eigenvalues --- 0.49122 0.51443 0.52189 0.52451 0.53424 Eigenvalues --- 0.53967 0.54674 0.55151 0.56585 0.58419 Eigenvalues --- 0.60200 0.66442 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.93724375D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88919530D-04 Quartic linear search produced a step of -0.20216. Iteration 1 RMS(Cart)= 0.00015575 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 3.36092 -0.00000 -0.00000 -0.00001 -0.00001 3.36091 R2 3.19270 -0.00000 0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 0.00000 0.00000 0.00000 0.00000 2.54692 R4 2.58992 -0.00000 0.00000 -0.00001 -0.00001 2.58991 R5 1.82714 0.00000 0.00000 0.00000 0.00000 1.82715 R6 2.66756 -0.00000 -0.00000 0.00000 -0.00000 2.66756 R7 2.56907 -0.00000 0.00000 -0.00000 -0.00000 2.56907 R8 2.49406 0.00000 -0.00000 0.00000 0.00000 2.49406 R9 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R10 2.49471 0.00000 -0.00000 0.00000 0.00000 2.49471 R11 2.54516 -0.00000 0.00000 -0.00000 -0.00000 2.54515 R12 2.71828 -0.00000 -0.00000 0.00000 0.00000 2.71828 R13 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R14 2.53265 -0.00000 -0.00000 0.00000 0.00000 2.53266 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04020 R18 2.92641 0.00000 0.00000 -0.00000 -0.00000 2.92641 R19 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95521 0.00000 0.00000 -0.00001 -0.00000 2.95521 R22 2.78695 -0.00000 0.00000 -0.00000 -0.00000 2.78695 R23 2.64037 0.00000 -0.00000 -0.00000 -0.00000 2.64037 R24 2.63686 0.00000 -0.00000 0.00001 0.00000 2.63686 R25 2.62449 0.00000 0.00000 0.00000 0.00000 2.62449 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64406 -0.00000 -0.00000 -0.00000 -0.00000 2.64406 R28 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R30 2.58399 0.00000 0.00000 0.00000 0.00000 2.58400 R31 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R32 2.04966 0.00000 -0.00000 0.00000 0.00000 2.04966 R33 2.64851 0.00000 -0.00000 0.00000 0.00000 2.64851 R34 2.04493 0.00000 -0.00000 0.00000 0.00000 2.04493 R35 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R36 2.64937 -0.00000 0.00000 0.00000 0.00000 2.64937 R37 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R38 2.62047 -0.00000 -0.00000 0.00000 -0.00000 2.62047 R39 2.05053 0.00000 -0.00000 0.00000 0.00000 2.05053 R40 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R42 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R43 2.70209 0.00000 -0.00000 0.00000 0.00000 2.70209 R44 2.61891 -0.00000 -0.00000 0.00000 0.00000 2.61891 R45 2.05048 0.00000 0.00000 -0.00000 0.00000 2.05048 R46 2.04971 0.00000 -0.00000 -0.00000 -0.00000 2.04971 A1 1.55105 0.00000 0.00000 0.00000 0.00000 1.55105 A2 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A3 1.78699 0.00000 0.00000 -0.00000 -0.00000 1.78698 A4 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A5 1.91663 0.00000 -0.00000 0.00000 0.00000 1.91663 A6 2.10849 -0.00000 -0.00000 0.00000 0.00000 2.10849 A7 2.24951 -0.00000 -0.00000 -0.00000 -0.00000 2.24950 A8 1.95632 -0.00000 -0.00000 0.00000 0.00000 1.95632 A9 2.01153 0.00000 -0.00000 0.00000 0.00000 2.01153 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 -0.00000 -0.00000 0.00000 0.00000 2.12093 A12 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A13 2.21921 -0.00000 -0.00000 0.00000 -0.00000 2.21921 A14 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A15 1.93127 -0.00000 0.00000 -0.00000 -0.00000 1.93127 A16 1.88031 0.00000 0.00000 -0.00000 0.00000 1.88031 A17 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A18 1.92830 -0.00000 -0.00000 0.00000 0.00000 1.92830 A19 1.88910 0.00000 -0.00000 0.00001 0.00001 1.88910 A20 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A21 1.82864 0.00000 0.00000 0.00000 0.00000 1.82864 A22 1.95261 -0.00000 -0.00000 -0.00000 -0.00000 1.95261 A23 1.96036 0.00000 0.00000 -0.00000 0.00000 1.96036 A24 1.90536 0.00000 -0.00001 0.00001 0.00000 1.90537 A25 1.94951 -0.00000 -0.00000 0.00000 -0.00000 1.94950 A26 1.86816 -0.00000 0.00001 -0.00001 -0.00000 1.86816 A27 2.08515 -0.00000 -0.00000 0.00001 0.00000 2.08516 A28 2.12252 -0.00000 0.00000 -0.00000 0.00000 2.12252 A29 2.07056 0.00000 0.00000 -0.00000 -0.00000 2.07056 A30 2.07665 -0.00000 -0.00000 0.00000 -0.00000 2.07665 A31 2.13236 0.00000 -0.00000 0.00001 0.00001 2.13237 A32 2.07214 -0.00000 0.00000 -0.00001 -0.00001 2.07213 A33 2.06775 -0.00000 0.00000 -0.00000 -0.00000 2.06775 A34 2.09127 -0.00000 -0.00000 0.00000 0.00000 2.09127 A35 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A36 2.06522 0.00000 -0.00000 0.00000 -0.00000 2.06522 A37 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 A38 2.14777 -0.00000 -0.00000 -0.00000 -0.00000 2.14777 A39 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A40 2.05798 0.00000 0.00000 -0.00000 0.00000 2.05798 A41 2.10045 -0.00000 -0.00000 0.00000 0.00000 2.10045 A42 2.12344 -0.00000 -0.00000 0.00000 -0.00000 2.12343 A43 2.22299 0.00000 -0.00000 0.00001 0.00001 2.22300 A44 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A45 2.01251 -0.00000 0.00000 -0.00001 -0.00000 2.01250 A46 1.96729 0.00000 0.00000 0.00000 0.00000 1.96729 A47 2.19508 0.00000 0.00000 0.00000 0.00000 2.19508 A48 2.11943 -0.00000 -0.00000 -0.00000 -0.00000 2.11943 A49 1.94941 -0.00000 -0.00000 0.00000 0.00000 1.94941 A50 2.10231 0.00000 -0.00000 -0.00000 -0.00000 2.10230 A51 2.23133 0.00000 0.00000 0.00000 0.00000 2.23134 A52 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00061 A53 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 2.18660 0.00000 -0.00000 0.00001 0.00001 2.18661 A55 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12178 A56 2.07950 0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08191 0.00000 -0.00000 -0.00000 -0.00000 2.08191 A58 2.10454 -0.00000 0.00000 0.00000 0.00000 2.10454 A59 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A60 2.07189 0.00000 -0.00000 -0.00000 -0.00000 2.07189 A61 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A62 2.10212 -0.00000 0.00000 -0.00000 -0.00000 2.10212 A63 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A64 2.09895 0.00000 -0.00000 -0.00000 -0.00000 2.09895 A65 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A66 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A67 2.08771 0.00000 0.00000 -0.00000 0.00000 2.08771 A68 2.09259 0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.10289 -0.00000 -0.00000 -0.00000 -0.00000 2.10289 A70 2.10511 -0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07797 0.00000 -0.00000 0.00000 0.00000 2.07797 A72 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A73 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 A74 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D1 -0.00703 0.00000 0.00000 0.00001 0.00001 -0.00701 D2 3.07845 0.00000 -0.00000 0.00003 0.00002 3.07848 D3 -0.00007 -0.00000 -0.00000 -0.00001 -0.00001 -0.00008 D4 3.12522 -0.00000 0.00000 0.00001 0.00001 3.12524 D5 -2.87973 0.00000 -0.00001 0.00009 0.00008 -2.87965 D6 -0.81758 0.00000 -0.00002 0.00010 0.00008 -0.81750 D7 1.28394 0.00000 -0.00001 0.00008 0.00008 1.28401 D8 0.00384 -0.00000 -0.00001 -0.00001 -0.00002 0.00382 D9 3.13665 -0.00000 -0.00000 -0.00001 -0.00001 3.13664 D10 -0.01154 0.00000 0.00002 0.00002 0.00003 -0.01151 D11 3.12955 0.00000 0.00000 -0.00000 0.00000 3.12955 D12 -0.01221 0.00000 0.00001 0.00001 0.00002 -0.01219 D13 -3.02551 0.00000 0.00001 0.00001 0.00002 -3.02549 D14 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D15 -3.12780 -0.00000 -0.00000 -0.00000 -0.00001 -3.12781 D16 0.01576 -0.00000 -0.00002 -0.00002 -0.00003 0.01572 D17 -3.12536 -0.00000 -0.00000 -0.00000 -0.00001 -3.12537 D18 3.01570 -0.00000 -0.00002 -0.00002 -0.00003 3.01566 D19 -0.12542 -0.00000 -0.00001 0.00000 -0.00001 -0.12542 D20 1.74808 -0.00000 -0.00000 -0.00001 -0.00001 1.74807 D21 -0.36159 -0.00000 -0.00000 -0.00001 -0.00001 -0.36160 D22 -2.45008 0.00000 -0.00000 -0.00000 -0.00000 -2.45008 D23 -1.23825 -0.00000 0.00000 -0.00001 -0.00001 -1.23826 D24 2.93526 -0.00000 0.00000 -0.00001 -0.00001 2.93526 D25 0.84678 0.00000 0.00000 -0.00000 -0.00000 0.84677 D26 0.01241 -0.00000 -0.00000 -0.00001 -0.00001 0.01240 D27 -3.07582 -0.00000 0.00000 -0.00002 -0.00002 -3.07584 D28 -0.01273 0.00000 -0.00000 0.00000 0.00000 -0.01272 D29 -3.13996 0.00000 -0.00000 -0.00000 -0.00001 -3.13996 D30 1.20773 -0.00000 0.00000 0.00001 0.00001 1.20774 D31 -0.88625 -0.00000 0.00001 0.00000 0.00001 -0.88624 D32 -2.94882 0.00000 0.00000 0.00001 0.00001 -2.94881 D33 -2.99453 -0.00000 0.00000 0.00001 0.00001 -2.99452 D34 1.19468 -0.00000 0.00001 0.00000 0.00001 1.19469 D35 -0.86789 0.00000 0.00000 0.00001 0.00001 -0.86788 D36 -0.89440 0.00000 0.00000 0.00001 0.00001 -0.89439 D37 -2.98838 0.00000 0.00001 0.00001 0.00001 -2.98837 D38 1.23224 0.00000 0.00000 0.00001 0.00001 1.23225 D39 -0.08460 -0.00000 -0.00001 0.00001 0.00000 -0.08460 D40 -3.11791 -0.00000 -0.00000 -0.00000 -0.00001 -3.11792 D41 1.93124 0.00000 -0.00001 0.00002 0.00001 1.93124 D42 -1.10207 0.00000 -0.00001 0.00001 0.00000 -1.10207 D43 -2.23907 -0.00000 -0.00001 0.00002 0.00000 -2.23906 D44 1.01081 -0.00000 -0.00001 0.00001 -0.00000 1.01081 D45 0.13196 -0.00000 0.00002 -0.00006 -0.00005 0.13192 D46 -3.00983 -0.00000 0.00001 -0.00005 -0.00004 -3.00987 D47 -1.91686 -0.00000 0.00002 -0.00007 -0.00005 -1.91691 D48 1.22453 -0.00000 0.00001 -0.00006 -0.00004 1.22449 D49 2.28164 -0.00000 0.00002 -0.00007 -0.00005 2.28159 D50 -0.86015 -0.00000 0.00002 -0.00006 -0.00005 -0.86020 D51 -3.06316 -0.00000 0.00001 -0.00002 -0.00001 -3.06317 D52 0.00899 -0.00000 0.00000 -0.00002 -0.00002 0.00897 D53 -0.02662 -0.00000 0.00000 -0.00001 -0.00001 -0.02663 D54 3.04553 -0.00000 -0.00000 -0.00001 -0.00001 3.04552 D55 0.02425 0.00000 -0.00001 0.00002 0.00001 0.02427 D56 3.11078 0.00000 -0.00001 0.00004 0.00003 3.11081 D57 -3.00993 0.00000 -0.00001 0.00001 0.00001 -3.00993 D58 0.07660 0.00000 -0.00001 0.00003 0.00003 0.07662 D59 3.13778 -0.00000 0.00000 -0.00001 -0.00001 3.13777 D60 -0.05550 -0.00000 0.00001 -0.00002 -0.00001 -0.05551 D61 0.06321 -0.00000 0.00001 -0.00001 -0.00001 0.06321 D62 -3.13007 0.00000 0.00001 -0.00002 -0.00001 -3.13008 D63 -3.10535 0.00000 -0.00000 0.00002 0.00001 -3.10533 D64 0.08928 0.00000 -0.00001 0.00003 0.00002 0.08930 D65 0.08862 0.00000 -0.00001 0.00002 0.00001 0.08863 D66 -2.99994 0.00000 -0.00001 0.00003 0.00002 -2.99992 D67 -0.03864 0.00000 0.00000 0.00000 0.00000 -0.03863 D68 3.04736 0.00000 0.00001 -0.00001 -0.00000 3.04736 D69 3.04169 -0.00000 0.00000 -0.00001 -0.00000 3.04169 D70 -0.04352 -0.00000 0.00001 -0.00003 -0.00002 -0.04354 D71 0.07034 0.00000 -0.00001 0.00001 0.00000 0.07034 D72 -3.13192 0.00000 -0.00001 0.00002 0.00001 -3.13191 D73 -3.07105 0.00000 0.00000 -0.00001 -0.00001 -3.07106 D74 0.00987 0.00000 -0.00000 0.00001 0.00001 0.00988 D75 0.00726 0.00000 0.00000 0.00001 0.00001 0.00727 D76 3.13363 0.00000 0.00000 0.00001 0.00002 3.13365 D77 -3.11653 -0.00000 -0.00000 -0.00002 -0.00002 -3.11656 D78 0.00983 -0.00000 0.00000 -0.00001 -0.00001 0.00982 D79 -2.98808 -0.00000 -0.00002 -0.00017 -0.00019 -2.98827 D80 0.15126 -0.00000 -0.00002 -0.00016 -0.00019 0.15107 D81 0.16951 -0.00000 -0.00003 -0.00017 -0.00020 0.16931 D82 -2.97434 0.00000 -0.00003 -0.00017 -0.00020 -2.97454 D83 -3.13870 0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D84 0.01559 -0.00000 -0.00000 -0.00002 -0.00002 0.01557 D85 0.00515 -0.00000 -0.00000 -0.00001 -0.00001 0.00515 D86 -3.12374 -0.00000 -0.00000 -0.00002 -0.00002 -3.12376 D87 3.13899 -0.00000 0.00000 0.00001 0.00001 3.13899 D88 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D89 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D90 3.13873 0.00000 0.00000 0.00000 0.00001 3.13874 D91 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D92 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D93 3.12721 0.00000 0.00000 0.00001 0.00002 3.12723 D94 -0.01002 0.00000 0.00000 0.00001 0.00001 -0.01001 D95 -0.00169 0.00000 0.00000 0.00001 0.00001 -0.00168 D96 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D97 3.13556 0.00000 0.00000 0.00001 0.00001 3.13558 D98 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00401 D99 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D102 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D103 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D104 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D105 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D106 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000931 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-4.746829D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183742 5.328683 7.763343 2 9 0 -0.088694 7.404520 1.280008 3 9 0 2.987826 10.137129 4.855082 4 8 0 2.690931 5.904086 5.077187 5 1 0 1.740842 5.733014 5.023049 6 7 0 4.833748 6.200454 1.547484 7 7 0 4.813995 8.211891 2.584803 8 7 0 4.680132 7.210719 3.482725 9 7 0 1.873098 7.710320 8.780517 10 7 0 -0.074025 9.164127 15.980841 11 6 0 4.905804 7.554082 1.443908 12 6 0 4.682502 6.023574 2.846602 13 6 0 4.403955 7.493579 4.865788 14 6 0 2.899056 7.296939 5.173587 15 6 0 2.052439 8.086737 4.122385 16 6 0 1.301535 7.384029 3.176561 17 6 0 0.628891 8.092950 2.189748 18 6 0 0.631923 9.491797 2.159630 19 6 0 1.411815 10.165041 3.078247 20 6 0 2.124621 9.476496 4.020358 21 6 0 2.540657 7.826154 6.502680 22 6 0 2.189301 7.102038 7.628056 23 6 0 1.761279 5.487663 9.391432 24 6 0 1.642340 6.832736 9.766820 25 6 0 1.278758 7.310744 11.108040 26 6 0 1.207932 6.438964 12.203733 27 6 0 0.859359 6.911576 13.459936 28 6 0 0.577853 8.273711 13.634707 29 6 0 0.649816 9.155546 12.546582 30 6 0 0.998788 8.672426 11.295407 31 6 0 0.218437 8.765054 14.928529 32 1 0 5.037264 8.070163 0.502754 33 1 0 4.572461 5.084831 3.368369 34 1 0 1.276774 6.301151 3.148382 35 1 0 -0.018547 9.998726 1.446928 36 1 0 2.548915 8.903444 6.628398 37 1 0 1.601843 4.610567 10.004854 38 1 0 1.435883 5.384377 12.088339 39 1 0 0.807426 6.235346 14.306742 40 1 0 0.431067 10.208801 12.688632 41 1 0 1.057293 9.344083 10.445734 42 1 0 4.700864 8.521973 5.059344 43 1 0 4.975098 6.815757 5.504747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176817 0.000000 3 F 5.676767 5.450989 0.000000 4 O 2.793522 4.939249 4.249251 0.000000 5 H 2.805147 4.489042 4.580329 0.966884 0.000000 6 N 6.813180 5.074619 5.463062 4.139844 4.675909 7 N 6.484473 5.137188 3.492220 4.005664 4.640490 8 N 5.300727 5.256541 3.648443 2.864702 3.632579 9 N 2.608321 7.758851 4.747742 4.200713 4.248034 10 N 9.345342 14.805774 11.580336 11.711641 11.624951 11 C 7.231686 4.999424 4.689017 4.563865 5.113074 12 C 5.558868 5.208218 4.881316 2.992682 3.670792 13 C 4.244048 5.748882 2.998981 2.346408 3.196325 14 C 3.330547 4.908990 2.859371 1.411613 1.951918 15 C 4.569538 3.623393 2.369789 2.466432 2.539351 16 C 5.103068 2.351610 3.638759 2.780833 2.515624 17 C 6.412776 1.347773 4.104539 4.168985 3.851407 18 C 7.151312 2.376920 3.637608 5.061949 4.853589 19 C 6.777636 3.620175 2.375233 4.877258 4.851122 20 C 5.587288 4.086730 1.370519 3.768251 3.894398 21 C 2.820287 5.862385 2.873177 2.397699 2.685190 22 C 1.778516 6.751182 4.187935 2.862456 2.976810 23 C 1.689504 8.537678 6.610630 4.432874 4.375315 24 C 2.563048 8.680403 6.070792 4.894344 4.870570 25 C 3.991812 9.923152 7.071694 6.351702 6.303163 26 C 4.679956 11.042703 8.417073 7.298838 7.234955 27 C 6.058937 12.226711 9.432820 8.639455 8.564291 28 C 6.762026 12.403160 9.293122 9.127507 9.053637 29 C 6.314838 11.425724 8.098701 8.398214 8.337122 30 C 5.006017 10.153739 6.897783 7.013794 6.966581 31 C 8.186022 13.719604 10.536909 10.552124 10.470412 32 H 8.268884 5.227107 5.235962 5.578764 6.063145 33 H 5.008117 5.609685 5.499736 2.670466 3.343078 34 H 4.802723 2.563737 4.533790 2.424415 2.013087 35 H 8.158215 2.600517 4.546751 6.106237 5.837842 36 H 3.768338 6.148905 2.204375 3.379730 3.644414 37 H 2.424597 9.315956 7.680103 5.209723 5.108580 38 H 4.389532 11.100691 8.793019 7.141534 7.080457 39 H 6.747767 13.109760 10.455235 9.425604 9.344012 40 H 7.151636 11.759713 8.240550 9.031703 8.972700 41 H 4.958583 9.438523 5.967518 6.582070 6.550768 42 H 4.883094 6.202575 2.363249 3.300528 4.067104 43 H 3.886426 6.620955 3.924643 2.496271 3.444528 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960019 6.876577 6.016281 0.000000 10 N 15.530339 14.291723 13.513723 7.599311 0.000000 11 C 1.359496 1.320145 2.079808 7.940248 15.450352 12 C 1.319799 2.207841 1.346837 6.778584 14.317677 13 C 3.587205 2.426313 1.438453 4.666617 12.099068 14 C 4.253697 3.347526 2.457372 3.772720 11.363202 15 C 4.233658 3.163228 2.842770 4.676756 12.095686 16 C 4.065867 3.656899 3.396865 5.642470 13.000404 17 C 4.655628 4.205391 4.343119 6.718086 13.850479 18 C 5.372430 4.394163 4.831346 6.967806 13.843107 19 C 5.456264 3.953874 4.424198 6.225296 13.026377 20 C 4.918021 3.300421 3.457374 5.083478 12.164900 21 C 5.696941 4.546055 3.751832 2.376466 9.922816 22 C 6.691735 5.792684 4.837336 1.340954 8.896285 23 C 8.454328 7.941706 6.811860 2.307798 7.765632 24 C 8.839817 7.971376 6.990057 1.340223 6.855315 25 C 10.260358 9.271221 8.350136 2.435214 5.386023 26 C 11.258733 10.424527 9.418479 3.711765 4.830785 27 C 12.578076 11.644676 10.687962 4.854135 3.507158 28 C 12.981218 11.834235 11.000972 5.055516 2.592707 29 C 12.133343 10.838261 10.108377 4.215251 3.509724 30 C 10.762879 9.520636 8.759387 2.831031 4.831770 31 C 14.385085 13.183047 12.382613 6.453559 1.162822 32 H 2.151439 2.098777 3.121925 8.869204 16.336867 33 H 2.151397 3.232773 2.131682 6.593261 14.046528 34 H 3.901933 4.059617 3.538636 5.836292 13.217160 35 H 6.162934 5.276457 5.830526 7.911804 14.557962 36 H 6.192116 4.686095 4.159647 2.551840 9.716788 37 H 9.192392 8.851249 7.666474 3.343808 7.697783 38 H 11.105004 10.474907 9.376421 4.067291 5.631865 39 H 13.379505 12.544448 11.537268 5.818108 3.486735 40 H 12.632325 11.193081 10.573163 4.857492 3.490717 41 H 10.164786 8.785722 8.133861 2.471369 5.652405 42 H 4.211920 2.496457 2.050742 4.743645 11.936961 43 H 4.007307 3.240558 2.081243 4.599273 11.864107 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459014 2.513089 0.000000 14 C 4.243073 3.196404 1.548589 0.000000 15 C 3.949639 3.577918 2.536555 1.563831 0.000000 16 C 4.002719 3.659323 3.534190 2.558861 1.397225 17 C 4.374774 4.598428 4.665999 3.832829 2.400336 18 C 4.746900 5.376588 5.054146 4.363626 2.800798 19 C 4.657911 5.282311 4.391459 3.850759 2.412462 20 C 4.250735 4.454563 3.137208 2.584600 1.395367 21 C 5.590986 4.604748 2.502379 1.474790 2.443781 22 C 6.769595 5.499222 3.562039 2.562451 3.643912 23 C 8.793251 7.187180 5.611497 4.728450 5.882417 24 C 8.968914 7.601760 5.664217 4.784623 5.796581 25 C 10.325218 9.027383 6.983266 6.151690 7.071077 26 C 11.432042 9.990049 8.072931 7.281413 8.290750 27 C 12.695332 11.315822 9.314627 8.542392 9.486533 28 C 12.956258 11.759868 9.599043 8.827946 9.627754 29 C 11.997812 10.961816 8.709207 7.929347 8.606788 30 C 10.656805 9.590019 7.370539 6.555887 7.273614 31 C 14.327347 13.168772 10.972419 10.222523 10.981641 32 H 1.081384 3.131773 4.446301 5.194852 4.691607 33 H 3.148312 1.079625 2.841254 3.309459 3.991301 34 H 4.200587 3.430322 3.761733 2.779362 2.176846 35 H 5.497774 6.313539 6.125593 5.449775 3.886226 36 H 5.852746 5.210357 2.921590 2.195434 2.682089 37 H 9.636921 7.920078 6.524845 5.678072 6.847645 38 H 11.404029 9.816253 8.088475 7.322060 8.434413 39 H 13.564228 12.099416 10.180854 9.429550 10.425874 40 H 12.390102 11.508970 9.184398 8.428868 8.972882 41 H 9.952287 9.050676 6.764637 5.947976 6.523494 42 H 3.748358 3.337448 1.087755 2.181804 2.842793 43 H 4.127995 2.789068 1.092664 2.156653 3.473938 16 17 18 19 20 16 C 0.000000 17 C 1.388819 0.000000 18 C 2.434177 1.399174 0.000000 19 C 2.784934 2.386621 1.380343 0.000000 20 C 2.401642 2.739076 2.385516 1.367391 0.000000 21 C 3.576865 4.725189 5.027894 4.297839 3.009757 22 C 4.547906 5.743864 6.167662 5.539606 4.319458 23 C 6.514000 7.741710 8.343111 7.864878 6.700093 24 C 6.622053 7.747725 8.121631 7.476256 6.343808 25 C 7.931851 8.976085 9.233062 8.523045 7.459304 26 C 9.076990 10.166162 10.513590 9.858991 8.776933 27 C 10.303715 11.334280 11.593368 10.893563 9.863334 28 C 10.520840 11.446500 11.539673 10.756927 9.811978 29 C 9.558258 10.411222 10.392408 9.552439 8.658785 30 C 8.226013 9.131573 9.179781 8.361830 7.405428 31 C 11.882302 12.763101 12.796246 11.992219 11.096301 32 H 4.644964 4.720193 4.916636 4.915848 4.778576 33 H 4.002756 5.098007 6.034090 5.990191 5.069885 34 H 1.083528 2.132903 3.402012 3.866886 3.400295 35 H 3.401601 2.145446 1.089968 2.175958 3.389459 36 H 3.972374 4.903570 4.898051 3.935504 2.703754 37 H 7.376169 8.611011 9.290570 8.880663 7.730767 38 H 9.134356 10.294159 10.774809 10.199857 9.072603 39 H 11.200203 12.259858 12.577266 11.911629 10.865071 40 H 9.960751 10.711794 10.555298 9.660398 8.862470 41 H 7.532751 8.361229 8.298330 7.421558 6.514766 42 H 4.049101 4.999960 5.089713 4.176393 2.937283 43 H 4.386165 5.613373 6.100342 5.459175 4.172309 21 22 23 24 25 21 C 0.000000 22 C 1.383570 0.000000 23 C 3.797481 2.428767 0.000000 24 C 3.528238 2.223961 1.401530 0.000000 25 C 4.802851 3.603185 2.550136 1.469542 0.000000 26 C 6.016848 4.726476 3.019967 2.506453 1.401984 27 C 7.215721 5.984635 4.403829 3.776027 2.422116 28 C 7.410717 6.328463 5.212288 4.262639 2.793317 29 C 6.470804 5.547865 4.964241 3.756011 2.422450 30 C 5.105268 4.163280 3.788037 2.476932 1.402735 31 C 8.790289 7.742535 6.616729 5.692503 4.223202 32 H 6.503206 7.734215 9.818858 9.943825 11.277197 33 H 4.633248 5.281430 6.659002 7.251273 8.700901 34 H 3.895427 4.641293 6.314443 6.649808 8.023431 35 H 6.068790 7.174380 9.307664 9.055531 10.111644 36 H 1.084632 2.091340 4.463440 3.867740 4.921097 37 H 4.846297 3.493094 1.082129 2.235249 2.934682 38 H 6.195352 4.838608 2.718429 2.744051 2.167155 39 H 8.150960 6.874997 5.062523 4.654551 3.407393 40 H 6.956535 6.192964 5.910173 4.626227 3.408165 41 H 4.477963 3.774588 4.059449 2.666470 2.149922 42 H 2.689587 3.862958 6.051048 5.862459 7.054404 43 H 2.818382 3.514408 5.215245 5.410437 6.730886 26 27 28 29 30 26 C 0.000000 27 C 1.386691 0.000000 28 C 2.410599 1.401857 0.000000 29 C 2.794433 2.431775 1.402437 0.000000 30 C 2.420155 2.793783 2.410080 1.385866 0.000000 31 C 3.716761 2.450087 1.429886 2.451988 3.717137 32 H 12.419239 13.663300 13.869966 12.863962 11.539209 33 H 9.550779 10.907055 11.468372 10.779492 9.406375 34 H 9.056661 10.338037 10.693106 9.842094 8.489655 35 H 11.396710 12.434371 12.323690 11.151680 9.989323 36 H 6.241495 7.313827 7.305479 6.220533 4.923133 37 H 2.886740 4.217050 5.257662 5.293729 4.304404 38 H 1.085094 2.132133 3.387583 3.879382 3.410433 39 H 2.150468 1.084926 2.158533 3.413294 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.220815 9.376593 9.518283 8.536459 7.253722 43 H 7.694798 8.957316 9.357224 8.588953 7.265672 31 32 33 34 35 31 C 0.000000 32 H 15.225208 0.000000 33 H 12.889487 4.164133 0.000000 34 H 12.081505 4.926463 3.519855 0.000000 35 H 13.540003 5.492908 6.993972 4.271401 0.000000 36 H 8.622208 6.664063 5.413347 4.527779 5.885501 37 H 6.589093 10.679926 7.286455 7.069297 10.241876 38 H 4.580156 12.426148 9.271770 8.988250 11.689620 39 H 2.670758 14.553630 11.625282 11.168421 13.424607 40 H 2.673342 13.201759 11.413743 10.344145 11.252653 41 H 4.597218 10.785448 8.977011 7.909422 9.086500 42 H 10.842143 4.591275 3.832731 4.506464 6.123984 43 H 10.734675 5.157260 2.778909 4.415300 7.178695 36 37 38 39 40 36 H 0.000000 37 H 5.543122 0.000000 38 H 6.590420 2.228729 0.000000 39 H 8.313153 4.666609 2.457726 0.000000 40 H 6.551006 6.317722 4.964380 4.306771 0.000000 41 H 4.122033 4.785089 4.303574 4.963272 2.484047 42 H 2.690415 7.025746 8.361303 10.290865 8.904078 43 H 3.392254 6.040917 7.610425 9.756100 9.152550 41 42 43 41 H 0.000000 42 H 6.554744 0.000000 43 H 6.793745 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396717 0.0578594 0.0550259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6232101086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5783940246 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000198 -0.000121 0.000072 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2322 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3013 2902. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532479 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000735 0.000002144 -0.000000946 2 9 -0.000001007 -0.000000231 -0.000000217 3 9 -0.000001848 -0.000000668 -0.000001904 4 8 0.000001696 0.000003596 0.000001842 5 1 -0.000000832 -0.000000381 -0.000000870 6 7 -0.000001891 0.000001693 -0.000000359 7 7 -0.000002670 0.000001119 -0.000000174 8 7 0.000001462 0.000000732 -0.000000073 9 7 0.000000029 0.000000087 0.000000865 10 7 0.000001127 -0.000001216 -0.000000175 11 6 0.000001223 -0.000000124 -0.000000497 12 6 -0.000000508 0.000000653 0.000000300 13 6 -0.000000463 0.000001791 -0.000000996 14 6 0.000000820 -0.000006105 0.000000465 15 6 -0.000002716 0.000003629 -0.000001667 16 6 -0.000000944 -0.000001600 0.000000827 17 6 -0.000000034 0.000001311 0.000001583 18 6 -0.000000398 -0.000000868 0.000000051 19 6 -0.000002286 0.000000689 -0.000001441 20 6 0.000001347 0.000000165 0.000003749 21 6 0.000000429 0.000000852 -0.000000025 22 6 -0.000000864 -0.000002882 0.000000053 23 6 0.000000529 -0.000000483 0.000001025 24 6 0.000000636 -0.000000282 -0.000001592 25 6 0.000000801 -0.000000343 -0.000000106 26 6 0.000000584 -0.000000153 0.000000790 27 6 0.000001306 -0.000001080 -0.000000924 28 6 0.000000822 -0.000000477 0.000000045 29 6 0.000000580 -0.000001248 0.000000215 30 6 0.000000042 -0.000000015 0.000000455 31 6 0.000000216 -0.000000522 0.000001145 32 1 -0.000000848 0.000001045 -0.000000329 33 1 0.000000356 0.000000234 -0.000000794 34 1 0.000000008 0.000000119 -0.000001124 35 1 -0.000001108 0.000000338 0.000000562 36 1 0.000000507 0.000000093 0.000000370 37 1 0.000001048 -0.000000242 -0.000000197 38 1 0.000001147 -0.000000735 -0.000000211 39 1 0.000001153 -0.000000864 0.000000246 40 1 0.000000142 -0.000000474 0.000000388 41 1 0.000000114 -0.000000407 0.000000259 42 1 -0.000000491 0.000000833 0.000000222 43 1 0.000000050 0.000000277 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006105 RMS 0.000001234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003109 RMS 0.000000509 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= -6.50D-10 DEPred=-4.75D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.49D-04 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00030 0.00409 0.00567 0.00647 0.01113 Eigenvalues --- 0.01306 0.01453 0.01565 0.01603 0.01794 Eigenvalues --- 0.01824 0.01840 0.01970 0.02019 0.02060 Eigenvalues --- 0.02062 0.02123 0.02128 0.02165 0.02166 Eigenvalues --- 0.02182 0.02190 0.02196 0.02200 0.02267 Eigenvalues --- 0.02300 0.02350 0.02385 0.02454 0.02519 Eigenvalues --- 0.02549 0.03609 0.04697 0.05395 0.05474 Eigenvalues --- 0.05802 0.06522 0.06630 0.07285 0.07592 Eigenvalues --- 0.08036 0.08358 0.09403 0.12735 0.13067 Eigenvalues --- 0.15639 0.15769 0.15905 0.15967 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16041 0.16167 Eigenvalues --- 0.16351 0.16622 0.19550 0.22049 0.22481 Eigenvalues --- 0.22985 0.23248 0.23500 0.23687 0.23872 Eigenvalues --- 0.24004 0.24381 0.24718 0.24944 0.25034 Eigenvalues --- 0.25052 0.25457 0.25692 0.25908 0.26145 Eigenvalues --- 0.27635 0.29222 0.33285 0.33564 0.34360 Eigenvalues --- 0.34517 0.34900 0.35104 0.35266 0.35305 Eigenvalues --- 0.35323 0.35387 0.35449 0.35584 0.35750 Eigenvalues --- 0.35908 0.35986 0.36388 0.39103 0.40315 Eigenvalues --- 0.41035 0.41369 0.41613 0.41983 0.42348 Eigenvalues --- 0.43848 0.44129 0.44736 0.45419 0.45736 Eigenvalues --- 0.46289 0.46508 0.46809 0.47927 0.48555 Eigenvalues --- 0.49063 0.51525 0.52189 0.52563 0.53175 Eigenvalues --- 0.53974 0.54392 0.55314 0.56639 0.57752 Eigenvalues --- 0.60280 0.66698 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.42124757D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36697 0.63303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016537 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36091 -0.00000 0.00000 -0.00002 -0.00001 3.36090 R2 3.19270 0.00000 0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 0.00000 -0.00000 0.00000 0.00000 2.54692 R4 2.58991 -0.00000 0.00001 -0.00002 -0.00002 2.58989 R5 1.82715 0.00000 -0.00000 0.00000 0.00000 1.82715 R6 2.66756 -0.00000 0.00000 -0.00001 -0.00001 2.66756 R7 2.56907 -0.00000 0.00000 -0.00000 -0.00000 2.56907 R8 2.49406 -0.00000 -0.00000 0.00001 0.00000 2.49406 R9 2.55395 -0.00000 -0.00000 0.00000 0.00000 2.55395 R10 2.49471 0.00000 -0.00000 0.00000 0.00000 2.49471 R11 2.54515 0.00000 0.00000 -0.00000 -0.00000 2.54515 R12 2.71828 -0.00000 -0.00000 0.00000 0.00000 2.71828 R13 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R14 2.53266 -0.00000 -0.00000 0.00000 0.00000 2.53266 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R18 2.92641 0.00000 0.00000 -0.00000 -0.00000 2.92641 R19 2.05556 0.00000 -0.00000 0.00000 0.00000 2.05556 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95521 0.00000 0.00000 0.00000 0.00001 2.95522 R22 2.78695 -0.00000 0.00000 -0.00001 -0.00000 2.78695 R23 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R24 2.63686 -0.00000 -0.00000 0.00001 0.00001 2.63687 R25 2.62449 0.00000 -0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R28 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R30 2.58400 0.00000 -0.00000 0.00001 0.00000 2.58400 R31 2.61457 -0.00000 0.00000 -0.00000 0.00000 2.61457 R32 2.04966 0.00000 -0.00000 0.00000 0.00000 2.04966 R33 2.64851 -0.00000 -0.00000 -0.00000 -0.00000 2.64851 R34 2.04493 -0.00000 -0.00000 0.00000 0.00000 2.04493 R35 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R36 2.64937 -0.00000 -0.00000 -0.00000 -0.00000 2.64936 R37 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65078 R38 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R39 2.05053 0.00000 -0.00000 0.00000 0.00000 2.05053 R40 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R42 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R43 2.70209 0.00000 -0.00000 0.00000 0.00000 2.70210 R44 2.61891 -0.00000 -0.00000 0.00000 0.00000 2.61891 R45 2.05048 0.00000 -0.00000 0.00000 0.00000 2.05048 R46 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 A1 1.55105 -0.00000 -0.00000 0.00000 0.00000 1.55106 A2 1.89999 0.00000 -0.00000 0.00000 0.00000 1.89999 A3 1.78698 0.00000 0.00000 -0.00000 -0.00000 1.78698 A4 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A5 1.91663 0.00000 -0.00000 0.00000 0.00000 1.91663 A6 2.10849 0.00000 -0.00000 0.00000 0.00000 2.10849 A7 2.24950 -0.00000 0.00000 -0.00001 -0.00000 2.24950 A8 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A9 2.01153 -0.00000 -0.00000 0.00000 -0.00000 2.01153 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 -0.00000 -0.00000 0.00000 0.00000 2.12093 A12 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A13 2.21921 -0.00000 0.00000 -0.00000 -0.00000 2.21921 A14 2.13883 0.00000 -0.00000 0.00000 0.00000 2.13883 A15 1.93127 -0.00000 0.00000 -0.00000 -0.00000 1.93127 A16 1.88031 0.00000 -0.00000 0.00000 0.00000 1.88031 A17 1.91762 -0.00000 0.00000 -0.00001 -0.00001 1.91761 A18 1.92830 -0.00000 -0.00000 0.00001 0.00000 1.92830 A19 1.88910 0.00000 -0.00000 0.00001 0.00001 1.88911 A20 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A21 1.82864 0.00000 -0.00000 0.00001 0.00001 1.82865 A22 1.95261 0.00000 0.00000 0.00000 0.00000 1.95261 A23 1.96036 -0.00000 -0.00000 0.00000 0.00000 1.96036 A24 1.90537 -0.00000 -0.00000 0.00001 0.00001 1.90538 A25 1.94950 0.00000 0.00000 0.00001 0.00001 1.94951 A26 1.86816 -0.00000 0.00000 -0.00003 -0.00003 1.86813 A27 2.08516 0.00000 -0.00000 0.00001 0.00000 2.08516 A28 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A29 2.07056 0.00000 0.00000 -0.00000 -0.00000 2.07056 A30 2.07665 -0.00000 0.00000 -0.00000 -0.00000 2.07665 A31 2.13237 0.00000 -0.00000 0.00002 0.00001 2.13238 A32 2.07213 -0.00000 0.00000 -0.00002 -0.00001 2.07212 A33 2.06775 -0.00000 0.00000 -0.00000 -0.00000 2.06774 A34 2.09127 -0.00000 -0.00000 0.00000 -0.00000 2.09127 A35 2.12301 0.00000 -0.00000 0.00000 0.00000 2.12301 A36 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 A37 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 A38 2.14777 -0.00000 0.00000 -0.00000 -0.00000 2.14777 A39 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A40 2.05798 0.00000 -0.00000 0.00000 0.00000 2.05798 A41 2.10045 -0.00000 -0.00000 0.00000 0.00000 2.10045 A42 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A43 2.22300 -0.00000 -0.00000 0.00002 0.00001 2.22301 A44 2.04769 0.00000 0.00000 -0.00001 -0.00000 2.04768 A45 2.01250 0.00000 0.00000 -0.00001 -0.00001 2.01249 A46 1.96729 0.00000 -0.00000 0.00000 0.00000 1.96730 A47 2.19508 0.00000 -0.00000 0.00000 0.00000 2.19508 A48 2.11943 -0.00000 0.00000 -0.00001 -0.00000 2.11943 A49 1.94941 -0.00000 -0.00000 -0.00000 -0.00000 1.94941 A50 2.10230 0.00000 0.00000 0.00000 0.00001 2.10231 A51 2.23134 0.00000 -0.00000 0.00000 -0.00000 2.23134 A52 2.00061 0.00000 0.00000 0.00000 0.00000 2.00062 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 2.18661 -0.00000 -0.00000 0.00000 -0.00000 2.18661 A55 2.12178 -0.00000 -0.00000 -0.00001 -0.00001 2.12177 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A58 2.10454 0.00000 -0.00000 -0.00000 -0.00000 2.10454 A59 2.10669 -0.00000 -0.00000 -0.00000 -0.00001 2.10669 A60 2.07189 0.00000 0.00000 0.00000 0.00001 2.07189 A61 2.08815 0.00000 -0.00000 -0.00000 -0.00000 2.08815 A62 2.10212 -0.00000 0.00000 -0.00000 0.00000 2.10212 A63 2.09291 -0.00000 -0.00000 0.00000 0.00000 2.09291 A64 2.09895 -0.00000 0.00000 0.00000 0.00000 2.09895 A65 2.09113 0.00000 -0.00000 0.00000 0.00000 2.09113 A66 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08771 0.00000 -0.00000 -0.00000 -0.00000 2.08771 A68 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.10289 -0.00000 0.00000 -0.00000 0.00000 2.10289 A70 2.10511 -0.00000 -0.00000 -0.00000 -0.00000 2.10511 A71 2.07797 0.00000 -0.00000 0.00000 0.00000 2.07797 A72 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A73 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 A74 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D1 -0.00701 -0.00000 -0.00001 0.00002 0.00001 -0.00700 D2 3.07848 -0.00000 -0.00002 0.00003 0.00001 3.07849 D3 -0.00008 0.00000 0.00001 -0.00002 -0.00001 -0.00009 D4 3.12524 0.00000 -0.00001 -0.00001 -0.00002 3.12521 D5 -2.87965 0.00000 -0.00005 0.00016 0.00011 -2.87954 D6 -0.81750 0.00000 -0.00005 0.00019 0.00013 -0.81736 D7 1.28401 0.00000 -0.00005 0.00015 0.00010 1.28411 D8 0.00382 -0.00000 0.00001 -0.00002 -0.00001 0.00381 D9 3.13664 -0.00000 0.00001 -0.00001 -0.00000 3.13664 D10 -0.01151 0.00000 -0.00002 0.00003 0.00001 -0.01150 D11 3.12955 0.00000 -0.00000 0.00000 0.00000 3.12956 D12 -0.01219 -0.00000 -0.00001 0.00001 -0.00000 -0.01219 D13 -3.02549 -0.00000 -0.00001 0.00003 0.00001 -3.02547 D14 0.00517 0.00000 -0.00000 0.00001 0.00001 0.00518 D15 -3.12781 0.00000 0.00001 -0.00000 0.00000 -3.12781 D16 0.01572 0.00000 0.00002 -0.00003 -0.00000 0.01572 D17 -3.12537 0.00000 0.00000 -0.00000 0.00000 -3.12536 D18 3.01566 -0.00000 0.00002 -0.00004 -0.00002 3.01564 D19 -0.12542 -0.00000 0.00000 -0.00002 -0.00002 -0.12544 D20 1.74807 -0.00000 0.00000 -0.00003 -0.00002 1.74805 D21 -0.36160 -0.00000 0.00001 -0.00003 -0.00003 -0.36163 D22 -2.45008 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0.00000 -0.00000 0.00000 -3.11792 D41 1.93124 0.00000 -0.00000 0.00003 0.00003 1.93127 D42 -1.10207 0.00000 -0.00000 0.00002 0.00002 -1.10205 D43 -2.23906 -0.00000 -0.00000 0.00003 0.00003 -2.23903 D44 1.01081 0.00000 0.00000 0.00002 0.00002 1.01083 D45 0.13192 -0.00000 0.00003 -0.00015 -0.00012 0.13180 D46 -3.00987 -0.00000 0.00003 -0.00011 -0.00009 -3.00995 D47 -1.91691 -0.00000 0.00003 -0.00017 -0.00013 -1.91705 D48 1.22449 -0.00000 0.00003 -0.00013 -0.00010 1.22438 D49 2.28159 -0.00000 0.00003 -0.00017 -0.00013 2.28145 D50 -0.86020 -0.00000 0.00003 -0.00013 -0.00010 -0.86030 D51 -3.06317 0.00000 0.00001 -0.00003 -0.00002 -3.06319 D52 0.00897 -0.00000 0.00001 -0.00005 -0.00004 0.00894 D53 -0.02663 -0.00000 0.00001 -0.00001 -0.00001 -0.02663 D54 3.04552 -0.00000 0.00001 -0.00003 -0.00002 3.04549 D55 0.02427 0.00000 -0.00001 0.00005 0.00005 0.02431 D56 3.11081 -0.00000 -0.00002 0.00006 0.00004 3.11086 D57 -3.00993 0.00000 -0.00000 0.00004 0.00003 -3.00989 D58 0.07662 -0.00000 -0.00002 0.00004 0.00003 0.07665 D59 3.13777 -0.00000 0.00001 -0.00002 -0.00001 3.13776 D60 -0.05551 0.00000 0.00001 -0.00002 -0.00002 -0.05553 D61 0.06321 0.00000 0.00001 -0.00000 0.00000 0.06321 D62 -3.13008 0.00000 0.00001 -0.00001 -0.00000 -3.13008 D63 -3.10533 0.00000 -0.00001 0.00002 0.00002 -3.10532 D64 0.08930 0.00000 -0.00001 0.00005 0.00004 0.08933 D65 0.08863 -0.00000 -0.00001 0.00003 0.00002 0.08865 D66 -2.99992 -0.00000 -0.00001 0.00005 0.00004 -2.99988 D67 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D68 3.04736 0.00000 0.00000 -0.00002 -0.00002 3.04734 D69 3.04169 -0.00000 0.00000 -0.00003 -0.00003 3.04166 D70 -0.04354 0.00000 0.00001 -0.00004 -0.00003 -0.04357 D71 0.07034 0.00000 -0.00000 0.00005 0.00005 0.07039 D72 -3.13191 0.00000 -0.00001 0.00005 0.00005 -3.13186 D73 -3.07106 0.00000 0.00000 0.00001 0.00001 -3.07105 D74 0.00988 0.00000 -0.00000 0.00002 0.00002 0.00989 D75 0.00727 -0.00000 -0.00000 0.00001 0.00001 0.00727 D76 3.13365 -0.00000 -0.00001 -0.00000 -0.00001 3.13363 D77 -3.11656 -0.00000 0.00001 0.00001 0.00002 -3.11654 D78 0.00982 -0.00000 0.00001 -0.00001 0.00000 0.00983 D79 -2.98827 0.00000 0.00012 0.00012 0.00024 -2.98802 D80 0.15107 0.00000 0.00012 0.00013 0.00025 0.15132 D81 0.16931 -0.00000 0.00013 0.00013 0.00026 0.16957 D82 -2.97454 0.00000 0.00013 0.00014 0.00026 -2.97427 D83 -3.13870 0.00000 0.00000 0.00000 0.00001 -3.13870 D84 0.01557 0.00000 0.00001 0.00001 0.00003 0.01560 D85 0.00515 -0.00000 0.00000 0.00000 0.00001 0.00515 D86 -3.12376 -0.00000 0.00001 0.00001 0.00002 -3.12374 D87 3.13899 -0.00000 -0.00000 -0.00000 -0.00001 3.13898 D88 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D89 -0.00480 0.00000 -0.00001 -0.00000 -0.00001 -0.00481 D90 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D91 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D92 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13916 D93 3.12723 0.00000 -0.00001 -0.00001 -0.00002 3.12721 D94 -0.01001 -0.00000 -0.00001 -0.00001 -0.00001 -0.01002 D95 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 0.00000 -0.00001 -0.00000 -0.00001 3.13557 D98 -0.00401 -0.00000 -0.00001 -0.00000 -0.00001 -0.00402 D99 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D103 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D104 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 0.00000 0.00000 0.00000 0.00001 -3.13870 D106 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000718 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-4.861881D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183671 5.328654 7.763330 2 9 0 -0.088853 7.404613 1.280251 3 9 0 2.988051 10.137072 4.855090 4 8 0 2.691042 5.904041 5.077194 5 1 0 1.740951 5.732993 5.022999 6 7 0 4.833647 6.200462 1.547362 7 7 0 4.813990 8.211874 2.584732 8 7 0 4.680183 7.210681 3.482640 9 7 0 1.873224 7.710307 8.780518 10 7 0 -0.074182 9.164182 15.980753 11 6 0 4.905715 7.554091 1.443814 12 6 0 4.682498 6.023552 2.846489 13 6 0 4.404087 7.493508 4.865727 14 6 0 2.899203 7.296886 5.173599 15 6 0 2.052527 8.086720 4.122467 16 6 0 1.301527 7.384049 3.176691 17 6 0 0.628813 8.093009 2.189954 18 6 0 0.631854 9.491856 2.159879 19 6 0 1.411840 10.165065 3.078439 20 6 0 2.124735 9.476483 4.020459 21 6 0 2.540863 7.826100 6.502706 22 6 0 2.189403 7.102003 7.628062 23 6 0 1.761153 5.487652 9.391403 24 6 0 1.642338 6.832734 9.766801 25 6 0 1.278735 7.310761 11.108006 26 6 0 1.208060 6.439020 12.203738 27 6 0 0.859455 6.911641 13.459929 28 6 0 0.577764 8.273745 13.634644 29 6 0 0.649580 9.155542 12.546479 30 6 0 0.998588 8.672413 11.295316 31 6 0 0.218310 8.765099 14.928454 32 1 0 5.037113 8.070192 0.502663 33 1 0 4.572485 5.084796 3.368240 34 1 0 1.276743 6.301172 3.148468 35 1 0 -0.018695 9.998815 1.447270 36 1 0 2.549232 8.903387 6.628448 37 1 0 1.601587 4.610567 10.004807 38 1 0 1.436172 5.384463 12.088383 39 1 0 0.807642 6.235444 14.306769 40 1 0 0.430687 10.208773 12.688487 41 1 0 1.056978 9.344041 10.445611 42 1 0 4.701028 8.521889 5.059300 43 1 0 4.975257 6.815654 5.504629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176648 0.000000 3 F 5.676775 5.450976 0.000000 4 O 2.793532 4.939262 4.249247 0.000000 5 H 2.805157 4.488948 4.580324 0.966886 0.000000 6 N 6.813272 5.074676 5.462984 4.139847 4.675826 7 N 6.484552 5.137238 3.492130 4.005667 4.640427 8 N 5.300840 5.256599 3.648383 2.864715 3.632541 9 N 2.608317 7.758685 4.747738 4.200718 4.248084 10 N 9.345332 14.805441 11.580336 11.711644 11.624980 11 C 7.231761 4.999480 4.688926 4.563867 5.112992 12 C 5.558987 5.208284 4.881258 2.992695 3.670738 13 C 4.244166 5.748917 2.998951 2.346411 3.196317 14 C 3.330560 4.908996 2.859371 1.411610 1.951919 15 C 4.569465 3.623392 2.369786 2.466434 2.539305 16 C 5.102948 2.351609 3.638753 2.780843 2.515538 17 C 6.412624 1.347774 4.104527 4.168995 3.851320 18 C 7.151157 2.376920 3.637599 5.061956 4.853514 19 C 6.777521 3.620173 2.375229 4.877264 4.851071 20 C 5.587221 4.086729 1.370511 3.768253 3.894367 21 C 2.820282 5.862345 2.873188 2.397697 2.685235 22 C 1.778510 6.751054 4.187942 2.862461 2.976853 23 C 1.689504 8.537450 6.610637 4.432886 4.375335 24 C 2.563044 8.680184 6.070791 4.894351 4.870607 25 C 3.991806 9.922896 7.071687 6.351706 6.303198 26 C 4.679953 11.042506 8.417042 7.298841 7.235017 27 C 6.058931 12.226483 9.432793 8.639458 8.564348 28 C 6.762014 12.402855 9.293119 9.127508 9.053666 29 C 6.314825 11.425363 8.098722 8.398217 8.337127 30 C 5.006004 10.153392 6.897804 7.013796 6.966582 31 C 8.186012 13.719283 10.536908 10.552127 10.470442 32 H 8.268945 5.227156 5.235864 5.578763 6.063054 33 H 5.008265 5.609752 5.499696 2.670490 3.343048 34 H 4.802630 2.563722 4.533791 2.424445 2.013003 35 H 8.158028 2.600519 4.546742 6.106242 5.837758 36 H 3.768329 6.148904 2.204391 3.379730 3.644473 37 H 2.424601 9.315694 7.680113 5.209737 5.108589 38 H 4.389528 11.100560 8.792961 7.141529 7.080539 39 H 6.747764 13.109570 10.455196 9.425608 9.344085 40 H 7.151621 11.759298 8.240592 9.031706 8.972687 41 H 4.958568 9.438121 5.967568 6.582072 6.550742 42 H 4.883198 6.202619 2.363221 3.300530 4.067102 43 H 3.886624 6.620985 3.924629 2.496272 3.444540 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960043 6.876586 6.016324 0.000000 10 N 15.530396 14.291763 13.513808 7.599312 0.000000 11 C 1.359495 1.320146 2.079809 7.940253 15.450384 12 C 1.319801 2.207840 1.346835 6.778632 14.317767 13 C 3.587205 2.426316 1.438454 4.666675 12.099168 14 C 4.253682 3.347513 2.457369 3.772720 11.363204 15 C 4.233646 3.163221 2.842780 4.676674 12.095569 16 C 4.065891 3.656926 3.396908 5.642353 13.000210 17 C 4.655673 4.205436 4.343172 6.717927 13.850190 18 C 5.372478 4.394214 4.831400 6.967623 13.842775 19 C 5.456284 3.953900 4.424232 6.225144 13.026118 20 C 4.918000 3.300400 3.457373 5.083384 12.164762 21 C 5.696928 4.546037 3.751831 2.376463 9.922818 22 C 6.691765 5.792706 4.837388 1.340954 8.896283 23 C 8.454425 7.941786 6.811978 2.307799 7.765621 24 C 8.839876 7.971419 6.990138 1.340223 6.855312 25 C 10.260413 9.271258 8.350214 2.435211 5.386021 26 C 11.258781 10.424539 9.418528 3.711745 4.830786 27 C 12.578126 11.644693 10.688017 4.854121 3.507160 28 C 12.981273 11.834272 11.001052 5.055515 2.592709 29 C 12.133403 10.838321 10.108483 4.215266 3.509722 30 C 10.762938 9.520696 8.759493 2.831051 4.831770 31 C 14.385142 13.183088 12.382697 6.453561 1.162821 32 H 2.151438 2.098778 3.121926 8.869193 16.336874 33 H 2.151398 3.232774 2.131683 6.593336 14.046651 34 H 3.901955 4.059643 3.538683 5.836217 13.217011 35 H 6.163013 5.276535 5.830598 7.911582 14.557535 36 H 6.192075 4.686039 4.159606 2.551829 9.716786 37 H 9.192517 8.851354 7.666617 3.343809 7.697762 38 H 11.105036 10.474889 9.376433 4.067252 5.631872 39 H 13.379552 12.544451 11.537306 5.818088 3.486738 40 H 12.632390 11.193159 10.573287 4.857517 3.490714 41 H 10.164849 8.785805 8.133991 2.471413 5.652404 42 H 4.211926 2.496468 2.050746 4.743691 11.937057 43 H 4.007303 3.240561 2.081239 4.599398 11.864299 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459015 2.513086 0.000000 14 C 4.243057 3.196398 1.548587 0.000000 15 C 3.949627 3.577922 2.536567 1.563834 0.000000 16 C 4.002743 3.659365 3.534219 2.558868 1.397226 17 C 4.374820 4.598484 4.666032 3.832834 2.400335 18 C 4.746954 5.376642 5.054182 4.363631 2.800798 19 C 4.657933 5.282341 4.391487 3.850765 2.412466 20 C 4.250710 4.454558 3.137215 2.584604 1.395371 21 C 5.590966 4.604747 2.502383 1.474788 2.443754 22 C 6.769612 5.499274 3.562105 2.562457 3.643844 23 C 8.793327 7.187304 5.611622 4.728462 5.882325 24 C 8.968952 7.601846 5.664310 4.784627 5.796486 25 C 10.325250 9.027467 6.983356 6.151690 7.070971 26 C 11.432060 9.990117 8.072976 7.281398 8.290657 27 C 12.695353 11.315895 9.314682 8.542380 9.486435 28 C 12.956288 11.759953 9.599137 8.827946 9.627639 29 C 11.997853 10.961915 8.709341 7.929361 8.606661 30 C 10.656846 9.590116 7.370675 6.555901 7.273486 31 C 14.327380 13.168862 10.972518 10.222526 10.981526 32 H 1.081385 3.131774 4.446304 5.194834 4.691589 33 H 3.148313 1.079625 2.841254 3.309462 3.991315 34 H 4.200605 3.430369 3.761771 2.779384 2.176855 35 H 5.497863 6.313616 6.125636 5.449777 3.886225 36 H 5.852695 5.210325 2.921546 2.195430 2.682089 37 H 9.637022 7.920231 6.524990 5.678089 6.847549 38 H 11.404028 9.816297 8.088471 7.322026 8.434330 39 H 13.564241 12.099480 10.180885 9.429533 10.425785 40 H 12.390152 11.509079 9.184560 8.428891 8.972747 41 H 9.952339 9.050784 6.764815 5.948004 6.523353 42 H 3.748368 3.337448 1.087756 2.181805 2.842813 43 H 4.127995 2.789057 1.092665 2.156656 3.473950 16 17 18 19 20 16 C 0.000000 17 C 1.388819 0.000000 18 C 2.434177 1.399173 0.000000 19 C 2.784937 2.386619 1.380341 0.000000 20 C 2.401645 2.739074 2.385516 1.367394 0.000000 21 C 3.576833 4.725146 5.027843 4.297797 3.009731 22 C 4.547810 5.743740 6.167526 5.539497 4.319391 23 C 6.513848 7.741508 8.342895 7.864714 6.700001 24 C 6.621907 7.747524 8.121408 7.476079 6.343703 25 C 7.931686 8.975854 9.232800 8.522835 7.459182 26 C 9.076860 10.165976 10.513369 9.858805 8.776818 27 C 10.303571 11.334071 11.593121 10.893358 9.863212 28 C 10.520655 11.446231 11.539366 10.756684 9.811843 29 C 9.558040 10.410908 10.392058 9.552170 8.658643 30 C 8.225796 9.131268 9.179444 8.361570 7.405288 31 C 11.882112 12.762820 12.795925 11.991967 11.096165 32 H 4.644978 4.720231 4.916686 4.915863 4.778544 33 H 4.002802 5.098064 6.034144 5.990225 5.069890 34 H 1.083528 2.132896 3.402008 3.866889 3.400303 35 H 3.401600 2.145446 1.089969 2.175955 3.389457 36 H 3.972377 4.903565 4.898034 3.935487 2.703746 37 H 7.376002 8.610785 9.290332 8.880486 7.730670 38 H 9.134261 10.294025 10.774637 10.199698 9.072495 39 H 11.200083 12.259679 12.577045 11.911439 10.864955 40 H 9.960507 10.711438 10.554905 9.660104 8.862323 41 H 7.532501 8.360878 8.297948 7.421269 6.514617 42 H 4.049137 5.000002 5.089760 4.176433 2.937299 43 H 4.386189 5.613401 6.100373 5.459202 4.172319 21 22 23 24 25 21 C 0.000000 22 C 1.383570 0.000000 23 C 3.797480 2.428765 0.000000 24 C 3.528235 2.223959 1.401529 0.000000 25 C 4.802846 3.603180 2.550133 1.469540 0.000000 26 C 6.016820 4.726457 3.019974 2.506446 1.401983 27 C 7.215700 5.984620 4.403829 3.776020 2.422114 28 C 7.410715 6.328459 5.212276 4.262634 2.793314 29 C 6.470823 5.547873 4.964223 3.756010 2.422448 30 C 5.105288 4.163290 3.788020 2.476932 1.402734 31 C 8.790290 7.742533 6.616718 5.692500 4.223201 32 H 6.503181 7.734220 9.818917 9.943845 11.277209 33 H 4.633262 5.281505 6.659157 7.251389 8.701017 34 H 3.895422 4.641232 6.314325 6.649703 8.023311 35 H 6.068728 7.174218 9.307400 9.055258 10.111319 36 H 1.084633 2.091337 4.463433 3.867728 4.921083 37 H 4.846298 3.493093 1.082130 2.235248 2.934677 38 H 6.195299 4.838571 2.718449 2.744037 2.167153 39 H 8.150929 6.874978 5.062529 4.654544 3.407393 40 H 6.956570 6.192980 5.910151 4.626229 3.408164 41 H 4.478009 3.774613 4.059428 2.666476 2.149923 42 H 2.689584 3.863014 6.051164 5.862542 7.054486 43 H 2.818410 3.514533 5.215464 5.410614 6.731065 26 27 28 29 30 26 C 0.000000 27 C 1.386691 0.000000 28 C 2.410598 1.401857 0.000000 29 C 2.794434 2.431775 1.402437 0.000000 30 C 2.420156 2.793784 2.410080 1.385867 0.000000 31 C 3.716762 2.450089 1.429888 2.451988 3.717138 32 H 12.419241 13.663302 13.869974 12.863978 11.539225 33 H 9.550881 10.907161 11.468490 10.779621 9.406502 34 H 9.056580 10.337941 10.692965 9.841919 8.489481 35 H 11.396432 12.434057 12.323300 11.151239 9.988904 36 H 6.241451 7.313791 7.305472 6.220558 4.923160 37 H 2.886764 4.217057 5.257643 5.293695 4.304372 38 H 1.085095 2.132138 3.387586 3.879383 3.410433 39 H 2.150469 1.084926 2.158534 3.413295 3.878677 40 H 3.879475 3.413216 2.158976 1.085070 2.150311 41 H 3.398968 3.878363 3.397810 2.148290 1.084662 42 H 8.220838 9.376629 9.518373 8.536603 7.253870 43 H 7.694913 8.957446 9.357410 8.589191 7.265914 31 32 33 34 35 31 C 0.000000 32 H 15.225216 0.000000 33 H 12.889609 4.164133 0.000000 34 H 12.081361 4.926469 3.519912 0.000000 35 H 13.539591 5.493001 6.994043 4.271393 0.000000 36 H 8.622205 6.664009 5.413331 4.527804 5.885474 37 H 6.589074 10.680009 7.286642 7.069162 10.241580 38 H 4.580162 12.426135 9.271848 8.988206 11.689404 39 H 2.670760 14.553628 11.625380 11.168351 13.424325 40 H 2.673341 13.201780 11.413880 10.343941 11.252154 41 H 4.597218 10.785471 8.977146 7.909213 9.086030 42 H 10.842238 4.591288 3.832730 4.506506 6.124039 43 H 10.734866 5.157263 2.778894 4.415335 7.178734 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590343 2.228804 0.000000 39 H 8.313103 4.666632 2.457733 0.000000 40 H 6.551056 6.317678 4.964382 4.306771 0.000000 41 H 4.122103 4.785048 4.303573 4.963274 2.484048 42 H 2.690352 7.025883 8.361265 10.290869 8.904263 43 H 3.392226 6.041164 7.610470 9.756194 9.152824 41 42 43 41 H 0.000000 42 H 6.554952 0.000000 43 H 6.794038 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396655 0.0578602 0.0550265 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6262493637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5814333191 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000158 0.000077 -0.000027 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2321 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2151 409. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 6 cycles NFock= 6 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 0.000000375 0.000000184 -0.000001719 2 9 -0.000000973 0.000000050 0.000000388 3 9 0.000000148 0.000001324 0.000001133 4 8 -0.000000293 0.000001962 0.000000703 5 1 0.000001222 -0.000000132 -0.000000084 6 7 -0.000000389 0.000000625 0.000001303 7 7 -0.000002091 0.000001156 -0.000000210 8 7 0.000000981 0.000001727 0.000000791 9 7 -0.000000488 -0.000000144 0.000001020 10 7 0.000000793 -0.000000860 0.000000814 11 6 -0.000000015 0.000000358 -0.000000477 12 6 -0.000001533 0.000000037 -0.000002087 13 6 0.000000507 0.000001517 -0.000002064 14 6 0.000001417 -0.000005233 0.000001114 15 6 -0.000001853 0.000005283 -0.000001444 16 6 -0.000001168 -0.000001108 0.000000147 17 6 -0.000000476 -0.000001038 0.000000426 18 6 -0.000001501 0.000000556 0.000000121 19 6 -0.000000352 0.000000725 0.000000120 20 6 -0.000001768 -0.000002817 -0.000000136 21 6 0.000000101 0.000002171 0.000000196 22 6 -0.000000012 -0.000001706 -0.000000495 23 6 0.000000929 -0.000000339 0.000001876 24 6 0.000000839 0.000000307 -0.000002374 25 6 0.000000416 -0.000000981 0.000000551 26 6 0.000000643 -0.000000477 0.000000828 27 6 0.000001155 -0.000001541 -0.000000291 28 6 0.000000399 0.000000094 0.000001419 29 6 0.000000612 -0.000001000 -0.000000354 30 6 0.000000133 0.000000437 0.000000807 31 6 0.000000964 -0.000001460 -0.000001050 32 1 -0.000000886 0.000001158 -0.000000025 33 1 0.000000335 0.000000656 -0.000000759 34 1 0.000000226 0.000000348 -0.000000333 35 1 -0.000000762 -0.000000115 0.000000323 36 1 0.000000044 -0.000000170 0.000000041 37 1 0.000001001 -0.000000061 -0.000000367 38 1 0.000001058 -0.000000252 -0.000000026 39 1 0.000001182 -0.000000614 0.000000024 40 1 0.000000256 -0.000000743 0.000000376 41 1 0.000000149 -0.000000638 0.000000285 42 1 -0.000000651 0.000000313 -0.000000171 43 1 -0.000000676 0.000000441 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002773 RMS 0.000000466 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= -5.17D-10 DEPred=-4.86D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.43D-04 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00036 0.00292 0.00561 0.00635 0.01086 Eigenvalues --- 0.01302 0.01433 0.01572 0.01603 0.01794 Eigenvalues --- 0.01823 0.01840 0.02015 0.02027 0.02062 Eigenvalues --- 0.02067 0.02123 0.02128 0.02161 0.02165 Eigenvalues --- 0.02167 0.02185 0.02195 0.02200 0.02268 Eigenvalues --- 0.02293 0.02321 0.02383 0.02455 0.02525 Eigenvalues --- 0.02557 0.03632 0.04702 0.05383 0.05467 Eigenvalues --- 0.05755 0.06507 0.06561 0.07290 0.07402 Eigenvalues --- 0.08087 0.08358 0.09424 0.12757 0.13051 Eigenvalues --- 0.15566 0.15813 0.15888 0.15962 0.15996 Eigenvalues --- 0.16001 0.16005 0.16010 0.16080 0.16166 Eigenvalues --- 0.16321 0.16569 0.19444 0.21857 0.22049 Eigenvalues --- 0.22972 0.23247 0.23433 0.23714 0.23955 Eigenvalues --- 0.24036 0.24405 0.24745 0.24936 0.25075 Eigenvalues --- 0.25093 0.25374 0.25596 0.25905 0.26257 Eigenvalues --- 0.27494 0.29221 0.33285 0.33361 0.34365 Eigenvalues --- 0.34486 0.34902 0.35066 0.35265 0.35298 Eigenvalues --- 0.35314 0.35387 0.35446 0.35585 0.35744 Eigenvalues --- 0.35925 0.35979 0.36415 0.39534 0.39905 Eigenvalues --- 0.40993 0.41494 0.41686 0.41982 0.42356 Eigenvalues --- 0.43796 0.44194 0.44748 0.45381 0.45778 Eigenvalues --- 0.46301 0.46522 0.46783 0.48461 0.49044 Eigenvalues --- 0.49793 0.51428 0.52192 0.52561 0.53415 Eigenvalues --- 0.54076 0.54367 0.56427 0.57201 0.58758 Eigenvalues --- 0.60669 0.67548 1.26577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.32066172D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44110 0.55890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023176 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36090 -0.00000 0.00001 -0.00001 -0.00001 3.36089 R2 3.19270 0.00000 0.00000 0.00000 0.00000 3.19270 R3 2.54692 0.00000 -0.00000 0.00000 0.00000 2.54692 R4 2.58989 0.00000 0.00001 -0.00001 -0.00000 2.58989 R5 1.82715 -0.00000 -0.00000 0.00000 0.00000 1.82715 R6 2.66756 -0.00000 0.00000 -0.00001 -0.00001 2.66755 R7 2.56907 0.00000 0.00000 -0.00000 -0.00000 2.56907 R8 2.49406 -0.00000 -0.00000 0.00000 0.00000 2.49406 R9 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R10 2.49471 0.00000 -0.00000 0.00000 0.00000 2.49472 R11 2.54515 0.00000 0.00000 -0.00000 -0.00000 2.54515 R12 2.71828 -0.00000 -0.00000 0.00000 -0.00000 2.71828 R13 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53403 R14 2.53266 -0.00000 -0.00000 0.00000 0.00000 2.53266 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 -0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R18 2.92641 -0.00000 0.00000 -0.00001 -0.00000 2.92640 R19 2.05556 -0.00000 -0.00000 0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95522 0.00000 -0.00000 0.00001 0.00001 2.95523 R22 2.78695 -0.00000 0.00000 -0.00000 -0.00000 2.78695 R23 2.64037 0.00000 -0.00000 0.00000 0.00000 2.64038 R24 2.63687 -0.00000 -0.00000 0.00000 0.00000 2.63687 R25 2.62449 -0.00000 0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64405 0.00000 0.00000 -0.00000 0.00000 2.64405 R28 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R30 2.58400 0.00000 -0.00000 0.00000 0.00000 2.58400 R31 2.61457 0.00000 -0.00000 0.00000 0.00000 2.61457 R32 2.04966 -0.00000 -0.00000 0.00000 0.00000 2.04966 R33 2.64851 -0.00000 0.00000 -0.00000 0.00000 2.64851 R34 2.04493 -0.00000 -0.00000 -0.00000 -0.00000 2.04493 R35 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R36 2.64936 0.00000 0.00000 0.00000 0.00000 2.64937 R37 2.65078 0.00000 0.00000 0.00000 0.00000 2.65079 R38 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R39 2.05053 -0.00000 -0.00000 0.00000 -0.00000 2.05053 R40 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R42 2.65022 0.00000 0.00000 -0.00000 -0.00000 2.65022 R43 2.70210 -0.00000 -0.00000 0.00000 -0.00000 2.70210 R44 2.61891 -0.00000 -0.00000 0.00000 -0.00000 2.61891 R45 2.05048 -0.00000 -0.00000 0.00000 0.00000 2.05049 R46 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 A1 1.55106 -0.00000 -0.00000 0.00000 0.00000 1.55106 A2 1.89999 0.00000 -0.00000 0.00001 0.00001 1.90000 A3 1.78698 0.00000 0.00000 0.00000 0.00000 1.78699 A4 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A5 1.91663 0.00000 -0.00000 0.00000 0.00000 1.91663 A6 2.10849 -0.00000 -0.00000 0.00000 -0.00000 2.10849 A7 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A8 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A9 2.01153 0.00000 0.00000 0.00000 0.00000 2.01153 A10 2.15069 0.00000 0.00000 -0.00000 0.00000 2.15069 A11 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A12 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92514 A13 2.21921 -0.00000 0.00000 -0.00000 -0.00000 2.21921 A14 2.13883 0.00000 -0.00000 0.00000 0.00000 2.13883 A15 1.93127 -0.00000 0.00000 -0.00000 -0.00000 1.93126 A16 1.88031 0.00000 -0.00000 0.00001 0.00000 1.88031 A17 1.91761 0.00000 0.00000 -0.00001 -0.00000 1.91761 A18 1.92830 0.00000 -0.00000 0.00000 0.00000 1.92831 A19 1.88911 -0.00000 -0.00000 0.00000 -0.00000 1.88911 A20 1.91745 0.00000 0.00000 -0.00000 0.00000 1.91745 A21 1.82865 -0.00000 -0.00000 0.00001 0.00000 1.82865 A22 1.95261 0.00000 -0.00000 0.00000 0.00000 1.95261 A23 1.96036 -0.00000 -0.00000 0.00001 0.00001 1.96037 A24 1.90538 -0.00000 -0.00001 0.00001 0.00000 1.90538 A25 1.94951 0.00000 -0.00000 0.00001 0.00001 1.94952 A26 1.86813 -0.00000 0.00002 -0.00004 -0.00002 1.86810 A27 2.08516 -0.00000 -0.00000 0.00000 -0.00000 2.08516 A28 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A29 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 A30 2.07665 -0.00000 0.00000 -0.00000 -0.00000 2.07665 A31 2.13238 0.00000 -0.00001 0.00001 0.00001 2.13239 A32 2.07212 0.00000 0.00001 -0.00001 -0.00001 2.07211 A33 2.06774 0.00000 0.00000 -0.00000 -0.00000 2.06774 A34 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A35 2.12301 -0.00000 -0.00000 0.00000 0.00000 2.12302 A36 2.06522 0.00000 -0.00000 0.00000 0.00000 2.06522 A37 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 A38 2.14777 -0.00000 0.00000 -0.00000 -0.00000 2.14777 A39 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10301 A40 2.05798 0.00000 -0.00000 0.00000 0.00000 2.05798 A41 2.10045 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0.00001 2.10669 A60 2.07189 -0.00000 -0.00000 -0.00000 -0.00001 2.07189 A61 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A62 2.10212 0.00000 -0.00000 -0.00000 -0.00000 2.10212 A63 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A64 2.09895 -0.00000 -0.00000 -0.00000 -0.00000 2.09895 A65 2.09113 0.00000 -0.00000 0.00000 0.00000 2.09113 A66 2.09310 0.00000 0.00000 -0.00000 0.00000 2.09310 A67 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A68 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.10289 -0.00000 -0.00000 -0.00000 -0.00000 2.10289 A70 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07797 -0.00000 -0.00000 0.00000 -0.00000 2.07797 A72 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A73 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14117 A74 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D1 -0.00700 -0.00000 -0.00001 0.00001 0.00000 -0.00700 D2 3.07849 -0.00000 -0.00001 0.00002 0.00001 3.07850 D3 -0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00009 D4 3.12521 0.00000 0.00001 0.00002 0.00003 3.12524 D5 -2.87954 0.00000 -0.00006 0.00013 0.00006 -2.87948 D6 -0.81736 0.00000 -0.00007 0.00014 0.00007 -0.81729 D7 1.28411 -0.00000 -0.00005 0.00010 0.00005 1.28416 D8 0.00381 -0.00000 0.00001 -0.00001 -0.00000 0.00381 D9 3.13664 0.00000 0.00000 -0.00000 0.00000 3.13664 D10 -0.01150 -0.00000 -0.00000 0.00000 -0.00000 -0.01150 D11 3.12956 0.00000 -0.00000 0.00000 0.00000 3.12956 D12 -0.01219 -0.00000 0.00000 -0.00001 -0.00000 -0.01220 D13 -3.02547 -0.00000 -0.00001 0.00001 0.00000 -3.02547 D14 0.00518 0.00000 -0.00000 0.00001 0.00000 0.00518 D15 -3.12781 0.00000 -0.00000 0.00000 0.00000 -3.12781 D16 0.01572 0.00000 0.00000 0.00000 0.00000 0.01572 D17 -3.12536 0.00000 -0.00000 0.00000 0.00000 -3.12536 D18 3.01564 0.00000 0.00001 -0.00002 -0.00000 3.01564 D19 -0.12544 -0.00000 0.00001 -0.00002 -0.00001 -0.12545 D20 1.74805 -0.00000 0.00001 -0.00003 -0.00002 1.74803 D21 -0.36163 -0.00000 0.00002 -0.00004 -0.00002 -0.36165 D22 -2.45011 -0.00000 0.00001 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0.00001 0.00001 -3.11790 D41 1.93127 -0.00000 -0.00002 0.00004 0.00002 1.93129 D42 -1.10205 -0.00000 -0.00001 0.00003 0.00002 -1.10204 D43 -2.23903 0.00000 -0.00002 0.00004 0.00002 -2.23901 D44 1.01083 0.00000 -0.00001 0.00003 0.00002 1.01084 D45 0.13180 -0.00000 0.00006 -0.00015 -0.00008 0.13172 D46 -3.00995 -0.00000 0.00005 -0.00011 -0.00006 -3.01001 D47 -1.91705 -0.00000 0.00007 -0.00017 -0.00010 -1.91715 D48 1.22438 -0.00000 0.00006 -0.00013 -0.00007 1.22431 D49 2.28145 -0.00000 0.00007 -0.00017 -0.00009 2.28136 D50 -0.86030 0.00000 0.00006 -0.00013 -0.00007 -0.86037 D51 -3.06319 0.00000 0.00001 -0.00001 -0.00000 -3.06319 D52 0.00894 -0.00000 0.00002 -0.00004 -0.00002 0.00892 D53 -0.02663 0.00000 0.00000 -0.00001 -0.00000 -0.02663 D54 3.04549 -0.00000 0.00001 -0.00003 -0.00002 3.04548 D55 0.02431 -0.00000 -0.00003 0.00003 0.00001 0.02432 D56 3.11086 -0.00000 -0.00002 0.00003 0.00001 3.11086 D57 -3.00989 -0.00000 -0.00002 0.00003 0.00001 -3.00989 D58 0.07665 -0.00000 -0.00002 0.00002 0.00001 0.07666 D59 3.13776 0.00000 0.00001 -0.00001 -0.00000 3.13775 D60 -0.05553 0.00000 0.00001 -0.00002 -0.00001 -0.05554 D61 0.06321 0.00000 -0.00000 0.00001 0.00001 0.06322 D62 -3.13008 0.00000 0.00000 0.00001 0.00001 -3.13007 D63 -3.10532 -0.00000 -0.00001 0.00001 0.00001 -3.10531 D64 0.08933 -0.00000 -0.00002 0.00003 0.00001 0.08935 D65 0.08865 -0.00000 -0.00001 0.00002 0.00001 0.08866 D66 -2.99988 -0.00000 -0.00002 0.00004 0.00001 -2.99987 D67 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D68 3.04734 0.00000 0.00001 -0.00002 -0.00001 3.04734 D69 3.04166 0.00000 0.00002 -0.00002 -0.00000 3.04165 D70 -0.04357 0.00000 0.00001 -0.00002 -0.00001 -0.04357 D71 0.07039 0.00000 -0.00003 0.00005 0.00002 0.07041 D72 -3.13186 0.00000 -0.00003 0.00006 0.00003 -3.13183 D73 -3.07105 -0.00000 -0.00001 0.00001 0.00000 -3.07104 D74 0.00989 -0.00000 -0.00001 0.00002 0.00001 0.00990 D75 0.00727 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D76 3.13363 -0.00000 0.00001 0.00001 0.00002 3.13365 D77 -3.11654 0.00000 -0.00001 -0.00002 -0.00003 -3.11657 D78 0.00983 0.00000 -0.00000 -0.00001 -0.00002 0.00981 D79 -2.98802 -0.00000 -0.00014 -0.00017 -0.00030 -2.98833 D80 0.15132 -0.00000 -0.00014 -0.00016 -0.00030 0.15102 D81 0.16957 -0.00000 -0.00015 -0.00018 -0.00032 0.16925 D82 -2.97427 -0.00000 -0.00015 -0.00017 -0.00032 -2.97460 D83 -3.13870 -0.00000 -0.00000 -0.00000 -0.00001 -3.13870 D84 0.01560 -0.00000 -0.00001 -0.00002 -0.00003 0.01557 D85 0.00515 0.00000 -0.00000 -0.00001 -0.00001 0.00514 D86 -3.12374 0.00000 -0.00001 -0.00002 -0.00003 -3.12377 D87 3.13898 0.00000 0.00000 0.00000 0.00001 3.13899 D88 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00065 D89 -0.00481 -0.00000 0.00000 0.00001 0.00001 -0.00480 D90 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D91 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D92 -3.13916 -0.00000 -0.00000 -0.00000 -0.00001 -3.13917 D93 3.12721 -0.00000 0.00001 0.00001 0.00002 3.12723 D94 -0.01002 -0.00000 0.00001 0.00001 0.00002 -0.01000 D95 -0.00168 -0.00000 0.00000 0.00000 0.00001 -0.00168 D96 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D97 3.13557 -0.00000 0.00000 0.00001 0.00001 3.13558 D98 -0.00402 -0.00000 0.00000 0.00001 0.00001 -0.00401 D99 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D100 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D102 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00161 D103 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D104 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D105 -3.13870 -0.00000 -0.00000 -0.00000 -0.00001 -3.13871 D106 0.00092 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001384 0.000006 NO RMS Displacement 0.000232 0.000004 NO Predicted change in Energy=-2.146412D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183746 5.328643 7.763334 2 9 0 -0.088952 7.404437 1.280408 3 9 0 2.987999 10.137071 4.855069 4 8 0 2.691223 5.904026 5.077217 5 1 0 1.741143 5.732921 5.022999 6 7 0 4.833673 6.200560 1.547311 7 7 0 4.813912 8.211978 2.584669 8 7 0 4.680224 7.210780 3.482588 9 7 0 1.873270 7.710291 8.780514 10 7 0 -0.074220 9.164246 15.980706 11 6 0 4.905635 7.554193 1.443751 12 6 0 4.682596 6.023648 2.846446 13 6 0 4.404164 7.493594 4.865685 14 6 0 2.899305 7.296880 5.173611 15 6 0 2.052536 8.086669 4.122512 16 6 0 1.301522 7.383952 3.176779 17 6 0 0.628722 8.092874 2.190074 18 6 0 0.631685 9.491721 2.159996 19 6 0 1.411686 10.164977 3.078509 20 6 0 2.124670 9.476435 4.020492 21 6 0 2.540965 7.826087 6.502720 22 6 0 2.189482 7.101988 7.628068 23 6 0 1.761175 5.487638 9.391394 24 6 0 1.642347 6.832719 9.766791 25 6 0 1.278718 7.310756 11.107986 26 6 0 1.207650 6.438961 12.203652 27 6 0 0.859035 6.911599 13.459834 28 6 0 0.577729 8.273774 13.634611 29 6 0 0.649931 9.155623 12.546513 30 6 0 0.998942 8.672476 11.295358 31 6 0 0.218272 8.765147 14.928412 32 1 0 5.036952 8.070298 0.502590 33 1 0 4.572679 5.084885 3.368206 34 1 0 1.276800 6.301073 3.148550 35 1 0 -0.018935 9.998643 1.447426 36 1 0 2.549334 8.903374 6.628466 37 1 0 1.601616 4.610548 10.004792 38 1 0 1.435439 5.384340 12.088254 39 1 0 0.806914 6.235357 14.306619 40 1 0 0.431334 10.208909 12.688566 41 1 0 1.057630 9.344146 10.445707 42 1 0 4.701053 8.521993 5.059248 43 1 0 4.975398 6.815772 5.504564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176517 0.000000 3 F 5.676778 5.450974 0.000000 4 O 2.793532 4.939267 4.249246 0.000000 5 H 2.805133 4.488898 4.580326 0.966886 0.000000 6 N 6.813318 5.074721 5.462956 4.139838 4.675771 7 N 6.484594 5.137245 3.492085 4.005652 4.640376 8 N 5.300908 5.256628 3.648357 2.864711 3.632510 9 N 2.608313 7.758573 4.747736 4.200720 4.248101 10 N 9.345344 14.805265 11.580300 11.711651 11.625010 11 C 7.231796 4.999500 4.688889 4.563852 5.112930 12 C 5.559053 5.208332 4.881237 2.992693 3.670701 13 C 4.244248 5.748935 2.998934 2.346410 3.196310 14 C 3.330563 4.908999 2.859374 1.411607 1.951920 15 C 4.569410 3.623391 2.369785 2.466437 2.539286 16 C 5.102852 2.351608 3.638753 2.780847 2.515492 17 C 6.412511 1.347774 4.104525 4.169000 3.851276 18 C 7.151050 2.376919 3.637597 5.061959 4.853480 19 C 6.777447 3.620174 2.375228 4.877268 4.851052 20 C 5.587175 4.086729 1.370509 3.768256 3.894356 21 C 2.820280 5.862320 2.873194 2.397698 2.685262 22 C 1.778506 6.750965 4.187945 2.862464 2.976867 23 C 1.689504 8.537281 6.610640 4.432887 4.375321 24 C 2.563044 8.680031 6.070793 4.894355 4.870613 25 C 3.991810 9.922731 7.071681 6.351711 6.303211 26 C 4.679957 11.042218 8.417086 7.298851 7.234976 27 C 6.058937 12.226200 9.432822 8.639466 8.564319 28 C 6.762025 12.402682 9.293096 9.127516 9.053691 29 C 6.314836 11.425310 8.098648 8.398222 8.337199 30 C 5.006014 10.153357 6.897732 7.013801 6.966659 31 C 8.186024 13.719108 10.536878 10.552135 10.470470 32 H 8.268969 5.227165 5.235822 5.578744 6.062985 33 H 5.008350 5.609815 5.499687 2.670503 3.343035 34 H 4.802541 2.563717 4.533794 2.424457 2.012951 35 H 8.157904 2.600520 4.546740 6.106245 5.837721 36 H 3.768326 6.148909 2.204398 3.379733 3.644512 37 H 2.424597 9.315509 7.680114 5.209734 5.108566 38 H 4.389533 11.100185 8.793058 7.141548 7.080451 39 H 6.747768 13.109214 10.455252 9.425617 9.344025 40 H 7.151633 11.759330 8.240472 9.031708 8.972792 41 H 4.958581 9.438211 5.967436 6.582077 6.550870 42 H 4.883277 6.202637 2.363201 3.300528 4.067100 43 H 3.886762 6.621001 3.924618 2.496269 3.444543 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188467 1.351492 0.000000 9 N 7.960056 6.876595 6.016354 0.000000 10 N 15.530413 14.291762 13.513833 7.599307 0.000000 11 C 1.359494 1.320146 2.079808 7.940258 15.450381 12 C 1.319801 2.207841 1.346835 6.778660 14.317801 13 C 3.587203 2.426315 1.438454 4.666719 12.099201 14 C 4.253675 3.347498 2.457365 3.772719 11.363195 15 C 4.233650 3.163204 2.842785 4.676621 12.095496 16 C 4.065916 3.656925 3.396930 5.642272 13.000101 17 C 4.655707 4.205437 4.343196 6.717824 13.850035 18 C 5.372506 4.394213 4.831419 6.967517 13.842600 19 C 5.456295 3.953887 4.424240 6.225063 13.025976 20 C 4.917995 3.300373 3.457367 5.083333 12.164673 21 C 5.696923 4.546023 3.751830 2.376462 9.922805 22 C 6.691781 5.792718 4.837420 1.340952 8.896280 23 C 8.454474 7.941834 6.812051 2.307796 7.765639 24 C 8.839911 7.971452 6.990195 1.340223 6.855316 25 C 10.260446 9.271286 8.350265 2.435210 5.386024 26 C 11.258885 10.424661 9.418674 3.711765 4.830786 27 C 12.578216 11.644795 10.688143 4.854133 3.507161 28 C 12.981298 11.834284 11.001090 5.055512 2.592708 29 C 12.133364 10.838244 10.108432 4.215245 3.509722 30 C 10.762897 9.520618 8.759438 2.831023 4.831769 31 C 14.385162 13.183091 12.382728 6.453556 1.162821 32 H 2.151438 2.098778 3.121925 8.869189 16.336855 33 H 2.151397 3.232775 2.131685 6.593378 14.046708 34 H 3.901976 4.059640 3.538706 5.836153 13.216929 35 H 6.163052 5.276543 5.830623 7.911459 14.557318 36 H 6.192054 4.686004 4.159580 2.551827 9.716763 37 H 9.192569 8.851405 7.666692 3.343809 7.697800 38 H 11.105210 10.475102 9.376673 4.067295 5.631868 39 H 13.379683 12.544607 11.537487 5.818108 3.486740 40 H 12.632301 11.193010 10.573168 4.857484 3.490714 41 H 10.164747 8.785635 8.133846 2.471360 5.652403 42 H 4.211928 2.496475 2.050748 4.743736 11.937083 43 H 4.007296 3.240564 2.081236 4.599479 11.864380 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459014 2.513084 0.000000 14 C 4.243044 3.196395 1.548585 0.000000 15 C 3.949616 3.577934 2.536572 1.563839 0.000000 16 C 4.002749 3.659400 3.534234 2.558872 1.397227 17 C 4.374832 4.598523 4.666047 3.832837 2.400333 18 C 4.746964 5.376674 5.054193 4.363634 2.800796 19 C 4.657929 5.282359 4.391493 3.850771 2.412466 20 C 4.250691 4.454560 3.137213 2.584608 1.395371 21 C 5.590953 4.604748 2.502388 1.474788 2.443739 22 C 6.769620 5.499304 3.562153 2.562458 3.643800 23 C 8.793367 7.187374 5.611710 4.728466 5.882258 24 C 8.968978 7.601899 5.664382 4.784631 5.796423 25 C 10.325271 9.027518 6.983421 6.151692 7.070904 26 C 11.432161 9.990247 8.073147 7.281429 8.290573 27 C 12.695437 11.316009 9.314829 8.542402 9.486348 28 C 12.956297 11.759996 9.599185 8.827942 9.627569 29 C 11.997787 10.961886 8.709289 7.929331 8.606611 30 C 10.656780 9.590084 7.370617 6.555870 7.273441 31 C 14.327381 13.168899 10.972557 10.222519 10.981454 32 H 1.081385 3.131774 4.446303 5.194819 4.691571 33 H 3.148312 1.079625 2.841254 3.309470 3.991341 34 H 4.200606 3.430405 3.761790 2.779393 2.176860 35 H 5.497885 6.313655 6.125649 5.449780 3.886222 36 H 5.852667 5.210307 2.921518 2.195428 2.682092 37 H 9.637064 7.920303 6.525078 5.678089 6.847478 38 H 11.404209 9.816504 8.088745 7.322091 8.434242 39 H 13.564372 12.099639 10.181090 9.429569 10.425687 40 H 12.390027 11.508995 9.184432 8.428841 8.972708 41 H 9.952200 9.050682 6.764649 5.947946 6.523334 42 H 3.748374 3.337448 1.087756 2.181805 2.842819 43 H 4.127994 2.789047 1.092665 2.156654 3.473955 16 17 18 19 20 16 C 0.000000 17 C 1.388819 0.000000 18 C 2.434178 1.399173 0.000000 19 C 2.784940 2.386620 1.380341 0.000000 20 C 2.401647 2.739074 2.385515 1.367395 0.000000 21 C 3.576812 4.725121 5.027817 4.297779 3.009719 22 C 4.547741 5.743658 6.167445 5.539436 4.319352 23 C 6.513733 7.741363 8.342754 7.864614 6.699941 24 C 6.621802 7.747390 8.121272 7.475978 6.343643 25 C 7.931577 8.975709 9.232648 8.522720 7.459113 26 C 9.076687 10.165743 10.513140 9.858654 8.776746 27 C 10.303403 11.333840 11.592888 10.893199 9.863132 28 C 10.520547 11.446080 11.539198 10.756552 9.811763 29 C 9.557996 10.410845 10.391970 9.552076 8.658568 30 C 8.225763 9.131221 9.179373 8.361490 7.405220 31 C 11.882003 12.762667 12.795752 11.991829 11.096080 32 H 4.644975 4.720233 4.916686 4.915851 4.778519 33 H 4.002851 5.098116 6.034187 5.990253 5.069905 34 H 1.083529 2.132893 3.402006 3.866891 3.400306 35 H 3.401600 2.145447 1.089969 2.175954 3.389456 36 H 3.972382 4.903568 4.898036 3.935490 2.703750 37 H 7.375878 8.610629 9.290180 8.880380 7.730606 38 H 9.134045 10.293732 10.774364 10.199538 9.072434 39 H 11.199876 12.259395 12.576767 11.911260 10.864873 40 H 9.960507 10.711438 10.554871 9.660032 8.862247 41 H 7.532540 8.360928 8.297965 7.421235 6.514557 42 H 4.049152 5.000018 5.089773 4.176441 2.937299 43 H 4.386202 5.613414 6.100383 5.459208 4.172319 21 22 23 24 25 21 C 0.000000 22 C 1.383570 0.000000 23 C 3.797479 2.428763 0.000000 24 C 3.528236 2.223960 1.401530 0.000000 25 C 4.802844 3.603180 2.550140 1.469541 0.000000 26 C 6.016849 4.726475 3.019967 2.506452 1.401984 27 C 7.215719 5.984632 4.403830 3.776025 2.422116 28 C 7.410707 6.328458 5.212292 4.262638 2.793317 29 C 6.470788 5.547858 4.964247 3.756012 2.422450 30 C 5.105251 4.163272 3.788044 2.476933 1.402735 31 C 8.790280 7.742531 6.616735 5.692504 4.223204 32 H 6.503165 7.734219 9.818945 9.943860 11.277218 33 H 4.633274 5.281549 6.659246 7.251459 8.701085 34 H 3.895412 4.641178 6.314221 6.649614 8.023221 35 H 6.068698 7.174124 9.307233 9.055096 10.111136 36 H 1.084633 2.091337 4.463431 3.867728 4.921077 37 H 4.846294 3.493090 1.082129 2.235251 2.934693 38 H 6.195362 4.838611 2.718425 2.744050 2.167156 39 H 8.150962 6.874997 5.062522 4.654549 3.407393 40 H 6.956513 6.192955 5.910180 4.626228 3.408165 41 H 4.477938 3.774579 4.059458 2.666474 2.149923 42 H 2.689587 3.863061 6.051254 5.862618 7.054552 43 H 2.818424 3.514614 5.215613 5.410739 6.731181 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401857 0.000000 29 C 2.794432 2.431773 1.402436 0.000000 30 C 2.420154 2.793782 2.410080 1.385867 0.000000 31 C 3.716763 2.450090 1.429887 2.451988 3.717138 32 H 12.419326 13.663371 13.869969 12.863901 11.539150 33 H 9.551023 10.907290 11.468553 10.779618 9.406495 34 H 9.056415 10.337786 10.692881 9.841906 8.489478 35 H 11.396151 12.433769 12.323095 11.151134 9.988822 36 H 6.241486 7.313813 7.305456 6.220502 4.923100 37 H 2.886744 4.217057 5.257676 5.293746 4.304421 38 H 1.085095 2.132133 3.387583 3.879381 3.410434 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413215 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397809 2.148288 1.084662 42 H 8.221034 9.376796 9.518417 8.536522 7.253781 43 H 7.695173 8.957675 9.357506 8.589156 7.265869 31 32 33 34 35 31 C 0.000000 32 H 15.225203 0.000000 33 H 12.889668 4.164132 0.000000 34 H 12.081278 4.926459 3.519969 0.000000 35 H 13.539379 5.493015 6.994093 4.271390 0.000000 36 H 8.622185 6.663978 5.413324 4.527817 5.885474 37 H 6.589110 10.680039 7.286733 7.069047 10.241400 38 H 4.580158 12.426298 9.272065 8.987985 11.689065 39 H 2.670761 14.553743 11.625551 11.168151 13.423978 40 H 2.673341 13.201643 11.413828 10.343979 11.252120 41 H 4.597217 10.785326 8.977076 7.909287 9.086057 42 H 10.842271 4.591295 3.832729 4.506524 6.124054 43 H 10.734953 5.157263 2.778881 4.415353 7.178746 36 37 38 39 40 36 H 0.000000 37 H 5.543113 0.000000 38 H 6.590422 2.228718 0.000000 39 H 8.313145 4.666612 2.457725 0.000000 40 H 6.550967 6.317741 4.964381 4.306771 0.000000 41 H 4.121989 4.785110 4.303576 4.963272 2.484045 42 H 2.690314 7.025974 8.361581 10.291107 8.904083 43 H 3.392200 6.041314 7.610866 9.756501 9.152693 41 42 43 41 H 0.000000 42 H 6.554724 0.000000 43 H 6.793856 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396615 0.0578604 0.0550272 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6286055489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5837896247 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000291 -0.000174 0.000101 Rot= 1.000000 0.000003 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3311 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2842 1367. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 0.000000384 -0.000000519 -0.000001155 2 9 -0.000000937 0.000000071 0.000000586 3 9 0.000000742 0.000001749 0.000001701 4 8 -0.000001156 0.000000857 0.000000293 5 1 0.000001700 -0.000000003 0.000000013 6 7 -0.000000425 0.000000489 0.000001107 7 7 -0.000001380 0.000000710 -0.000000601 8 7 0.000000491 0.000001797 0.000001279 9 7 -0.000000291 0.000000069 0.000000961 10 7 0.000000695 -0.000000793 0.000000991 11 6 -0.000000241 0.000000829 -0.000000680 12 6 -0.000001044 0.000000008 -0.000002501 13 6 0.000000495 0.000001131 -0.000001826 14 6 0.000000980 -0.000003200 0.000001283 15 6 -0.000001255 0.000004492 -0.000001099 16 6 -0.000000880 -0.000000500 0.000000070 17 6 -0.000000652 -0.000001392 -0.000000240 18 6 -0.000001489 0.000000941 0.000000202 19 6 0.000000002 0.000000382 0.000000620 20 6 -0.000002940 -0.000003021 -0.000001106 21 6 0.000000041 0.000001793 -0.000000218 22 6 0.000000240 -0.000000991 -0.000000706 23 6 0.000000811 -0.000000179 0.000001561 24 6 0.000000677 -0.000000033 -0.000001746 25 6 0.000000425 -0.000001129 0.000000787 26 6 0.000000821 -0.000000633 0.000000227 27 6 0.000001164 -0.000001660 0.000000073 28 6 0.000000388 -0.000000027 0.000001418 29 6 0.000000488 -0.000000527 -0.000000476 30 6 0.000000264 0.000000091 0.000000546 31 6 0.000001011 -0.000001465 -0.000000937 32 1 -0.000000933 0.000001110 -0.000000042 33 1 0.000000305 0.000000910 -0.000000599 34 1 0.000000095 0.000000373 0.000000057 35 1 -0.000000786 -0.000000310 0.000000366 36 1 -0.000000184 -0.000000090 -0.000000054 37 1 0.000000975 -0.000000029 -0.000000312 38 1 0.000001062 -0.000000133 -0.000000047 39 1 0.000001200 -0.000000571 0.000000011 40 1 0.000000256 -0.000000787 0.000000406 41 1 0.000000100 -0.000000621 0.000000273 42 1 -0.000000556 0.000000226 -0.000000330 43 1 -0.000000662 0.000000582 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004492 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002637 RMS 0.000000422 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 25 DE= -2.17D-10 DEPred=-2.15D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.75D-04 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00033 0.00284 0.00560 0.00672 0.01072 Eigenvalues --- 0.01307 0.01415 0.01565 0.01583 0.01795 Eigenvalues --- 0.01824 0.01841 0.01994 0.02020 0.02061 Eigenvalues --- 0.02063 0.02115 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02186 0.02195 0.02200 0.02270 Eigenvalues --- 0.02285 0.02330 0.02394 0.02456 0.02532 Eigenvalues --- 0.02539 0.03605 0.04683 0.05364 0.05455 Eigenvalues --- 0.05739 0.06467 0.06579 0.07291 0.07427 Eigenvalues --- 0.08089 0.08358 0.09358 0.12801 0.13051 Eigenvalues --- 0.15615 0.15835 0.15877 0.15962 0.15995 Eigenvalues --- 0.16002 0.16006 0.16012 0.16105 0.16170 Eigenvalues --- 0.16303 0.16762 0.19386 0.21304 0.22049 Eigenvalues --- 0.22967 0.23246 0.23356 0.23708 0.23949 Eigenvalues --- 0.24009 0.24405 0.24771 0.24926 0.25069 Eigenvalues --- 0.25114 0.25297 0.25622 0.25898 0.26535 Eigenvalues --- 0.27386 0.29171 0.33139 0.33333 0.34333 Eigenvalues --- 0.34439 0.34904 0.35030 0.35263 0.35295 Eigenvalues --- 0.35313 0.35387 0.35446 0.35584 0.35744 Eigenvalues --- 0.35923 0.35974 0.36434 0.39126 0.39917 Eigenvalues --- 0.40821 0.41286 0.41682 0.41972 0.42348 Eigenvalues --- 0.43771 0.44293 0.44744 0.45373 0.45804 Eigenvalues --- 0.46331 0.46526 0.46787 0.48444 0.49018 Eigenvalues --- 0.49969 0.51405 0.52194 0.52584 0.53478 Eigenvalues --- 0.54042 0.54522 0.56426 0.56837 0.59772 Eigenvalues --- 0.62520 0.67476 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.95227445D-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: 0.78413 0.21587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 0.00000 -0.00000 -0.00000 3.36089 R2 3.19270 0.00000 -0.00000 0.00000 0.00000 3.19270 R3 2.54692 -0.00000 -0.00000 0.00000 0.00000 2.54692 R4 2.58989 0.00000 0.00000 0.00000 0.00000 2.58989 R5 1.82715 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66755 -0.00000 0.00000 -0.00001 -0.00000 2.66755 R7 2.56907 0.00000 0.00000 -0.00000 -0.00000 2.56907 R8 2.49406 -0.00000 -0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R10 2.49472 -0.00000 -0.00000 0.00000 0.00000 2.49472 R11 2.54515 0.00000 0.00000 0.00000 0.00000 2.54515 R12 2.71828 -0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 0.00000 0.00000 0.00000 2.53403 R14 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53265 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 0.00000 -0.00000 0.00000 2.92640 R19 2.05556 -0.00000 0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95523 0.00000 -0.00000 0.00001 0.00001 2.95524 R22 2.78695 -0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R24 2.63687 -0.00000 -0.00000 -0.00000 -0.00000 2.63687 R25 2.62449 -0.00000 0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64405 0.00000 -0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 0.00000 -0.00000 0.00000 2.60847 R29 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 -0.00000 -0.00000 0.00000 0.00000 2.58400 R31 2.61457 0.00000 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1.78699 A4 1.78436 0.00000 0.00000 -0.00000 0.00000 1.78436 A5 1.91663 -0.00000 -0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A7 2.24950 0.00000 0.00000 -0.00000 -0.00000 2.24950 A8 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A9 2.01153 0.00000 -0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 0.00000 -0.00000 0.00000 0.00000 2.15069 A11 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A12 1.92514 0.00000 0.00000 -0.00000 -0.00000 1.92514 A13 2.21921 -0.00000 0.00000 -0.00000 -0.00000 2.21921 A14 2.13883 -0.00000 -0.00000 0.00000 0.00000 2.13883 A15 1.93126 0.00000 0.00000 -0.00000 0.00000 1.93126 A16 1.88031 -0.00000 -0.00000 0.00000 0.00000 1.88032 A17 1.91761 0.00000 0.00000 -0.00000 -0.00000 1.91761 A18 1.92831 0.00000 -0.00000 0.00000 -0.00000 1.92831 A19 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A20 1.91745 0.00000 -0.00000 0.00000 0.00000 1.91745 A21 1.82865 -0.00000 -0.00000 0.00000 0.00000 1.82865 A22 1.95261 0.00000 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-0.00000 -0.01001 D95 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 -0.00000 -0.00000 -0.00000 -0.00000 3.13558 D98 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D99 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D103 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D104 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D106 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.636790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183738 5.328642 7.763333 2 9 0 -0.088978 7.404478 1.280446 3 9 0 2.988051 10.137067 4.855076 4 8 0 2.691227 5.904024 5.077219 5 1 0 1.741146 5.732925 5.023009 6 7 0 4.833637 6.200541 1.547293 7 7 0 4.813904 8.211958 2.584652 8 7 0 4.680224 7.210760 3.482573 9 7 0 1.873287 7.710293 8.780515 10 7 0 -0.074263 9.164240 15.980694 11 6 0 4.905608 7.554174 1.443733 12 6 0 4.682577 6.023628 2.846429 13 6 0 4.404182 7.493574 4.865673 14 6 0 2.899324 7.296873 5.173615 15 6 0 2.052551 8.086679 4.122525 16 6 0 1.301516 7.383971 3.176802 17 6 0 0.628719 8.092903 2.190102 18 6 0 0.631709 9.491750 2.160019 19 6 0 1.411728 10.164994 3.078524 20 6 0 2.124705 9.476442 4.020506 21 6 0 2.540998 7.826083 6.502726 22 6 0 2.189497 7.101987 7.628070 23 6 0 1.761165 5.487640 9.391394 24 6 0 1.642351 6.832722 9.766789 25 6 0 1.278717 7.310759 11.107984 26 6 0 1.207722 6.438977 12.203664 27 6 0 0.859098 6.911612 13.459844 28 6 0 0.577708 8.273773 13.634604 29 6 0 0.649840 9.155609 12.546491 30 6 0 0.998862 8.672466 11.295338 31 6 0 0.218239 8.765143 14.928402 32 1 0 5.036915 8.070280 0.502571 33 1 0 4.572662 5.084864 3.368188 34 1 0 1.276781 6.301093 3.148572 35 1 0 -0.018905 9.998682 1.447451 36 1 0 2.549386 8.903370 6.628474 37 1 0 1.601588 4.610553 10.004791 38 1 0 1.435582 5.384369 12.088278 39 1 0 0.807034 6.235381 14.306641 40 1 0 0.431179 10.208884 12.688532 41 1 0 1.057495 9.344125 10.445676 42 1 0 4.701082 8.521969 5.059236 43 1 0 4.975414 6.815744 5.504544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176501 0.000000 3 F 5.676780 5.450976 0.000000 4 O 2.793532 4.939270 4.249248 0.000000 5 H 2.805122 4.488900 4.580331 0.966886 0.000000 6 N 6.813321 5.074723 5.462952 4.139834 4.675764 7 N 6.484599 5.137240 3.492077 4.005646 4.640369 8 N 5.300917 5.256632 3.648353 2.864710 3.632508 9 N 2.608314 7.758547 4.747737 4.200719 4.248093 10 N 9.345341 14.805211 11.580308 11.711648 11.624994 11 C 7.231799 4.999496 4.688883 4.563847 5.112923 12 C 5.559060 5.208338 4.881235 2.992691 3.670698 13 C 4.244260 5.748937 2.998931 2.346410 3.196310 14 C 3.330562 4.909001 2.859377 1.411604 1.951920 15 C 4.569405 3.623391 2.369785 2.466441 2.539291 16 C 5.102839 2.351609 3.638755 2.780850 2.515493 17 C 6.412498 1.347774 4.104526 4.169002 3.851279 18 C 7.151042 2.376919 3.637598 5.061961 4.853486 19 C 6.777444 3.620174 2.375228 4.877271 4.851059 20 C 5.587172 4.086730 1.370511 3.768257 3.894361 21 C 2.820280 5.862315 2.873195 2.397697 2.685263 22 C 1.778505 6.750947 4.187947 2.862462 2.976859 23 C 1.689505 8.537258 6.610642 4.432888 4.375311 24 C 2.563043 8.680002 6.070793 4.894353 4.870602 25 C 3.991809 9.922695 7.071683 6.351709 6.303199 26 C 4.679956 11.042207 8.417077 7.298848 7.234974 27 C 6.058935 12.226181 9.432816 8.639463 8.564315 28 C 6.762022 12.402636 9.293101 9.127514 9.053676 29 C 6.314833 11.425239 8.098664 8.398219 8.337175 30 C 5.006011 10.153289 6.897747 7.013799 6.966634 31 C 8.186021 13.719057 10.536885 10.552132 10.470454 32 H 8.268970 5.227156 5.235814 5.578738 6.062976 33 H 5.008362 5.609827 5.499688 2.670506 3.343037 34 H 4.802526 2.563718 4.533795 2.424459 2.012949 35 H 8.157897 2.600519 4.546740 6.106248 5.837729 36 H 3.768327 6.148907 2.204399 3.379732 3.644515 37 H 2.424599 9.315483 7.680117 5.209735 5.108556 38 H 4.389532 11.100197 8.793038 7.141543 7.080458 39 H 6.747767 13.109210 10.455241 9.425614 9.344027 40 H 7.151630 11.759239 8.240497 9.031707 8.972762 41 H 4.958577 9.438118 5.967463 6.582074 6.550836 42 H 4.883288 6.202638 2.363196 3.300527 4.067100 43 H 3.886780 6.621003 3.924615 2.496267 3.444540 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188467 1.351492 0.000000 9 N 7.960059 6.876599 6.016362 0.000000 10 N 15.530424 14.291779 13.513854 7.599308 0.000000 11 C 1.359494 1.320146 2.079808 7.940259 15.450393 12 C 1.319801 2.207841 1.346836 6.778667 14.317817 13 C 3.587202 2.426314 1.438453 4.666732 12.099226 14 C 4.253671 3.347494 2.457364 3.772718 11.363197 15 C 4.233648 3.163197 2.842787 4.676609 12.095480 16 C 4.065917 3.656921 3.396934 5.642253 13.000068 17 C 4.655703 4.205427 4.343196 6.717804 13.849995 18 C 5.372494 4.394194 4.831412 6.967502 13.842569 19 C 5.456283 3.953867 4.424231 6.225054 13.025961 20 C 4.917990 3.300361 3.457364 5.083324 12.164663 21 C 5.696921 4.546020 3.751831 2.376461 9.922808 22 C 6.691781 5.792720 4.837427 1.340953 8.896281 23 C 8.454480 7.941841 6.812063 2.307797 7.765633 24 C 8.839914 7.971457 6.990204 1.340223 6.855315 25 C 10.260451 9.271293 8.350277 2.435210 5.386023 26 C 11.258879 10.424653 9.418670 3.711761 4.830786 27 C 12.578213 11.644791 10.688144 4.854130 3.507161 28 C 12.981306 11.834298 11.001107 5.055513 2.592708 29 C 12.133381 10.838271 10.108463 4.215250 3.509722 30 C 10.762914 9.520644 8.759470 2.831030 4.831769 31 C 14.385172 13.183107 12.382747 6.453558 1.162821 32 H 2.151438 2.098778 3.121925 8.869188 16.336865 33 H 2.151396 3.232776 2.131686 6.593389 14.046726 34 H 3.901978 4.059637 3.538711 5.836133 13.216893 35 H 6.163036 5.276519 5.830613 7.911445 14.557284 36 H 6.192051 4.685999 4.159578 2.551828 9.716769 37 H 9.192577 8.851415 7.666707 3.343809 7.697789 38 H 11.105192 10.475076 9.376650 4.067284 5.631869 39 H 13.379675 12.544595 11.537478 5.818103 3.486740 40 H 12.632326 11.193050 10.573212 4.857492 3.490714 41 H 10.164772 8.785676 8.133892 2.471373 5.652403 42 H 4.211929 2.496478 2.050749 4.743750 11.937113 43 H 4.007295 3.240566 2.081235 4.599499 11.864417 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513084 0.000000 14 C 4.243041 3.196394 1.548585 0.000000 15 C 3.949611 3.577937 2.536574 1.563843 0.000000 16 C 4.002746 3.659405 3.534237 2.558874 1.397227 17 C 4.374823 4.598524 4.666047 3.832839 2.400332 18 C 4.746945 5.376668 5.054189 4.363637 2.800795 19 C 4.657910 5.282351 4.391488 3.850774 2.412465 20 C 4.250682 4.454558 3.137210 2.584611 1.395370 21 C 5.590950 4.604749 2.502391 1.474788 2.443736 22 C 6.769620 5.499308 3.562163 2.562457 3.643792 23 C 8.793372 7.187384 5.611725 4.728466 5.882251 24 C 8.968980 7.601907 5.664395 4.784629 5.796411 25 C 10.325276 9.027527 6.983437 6.151691 7.070891 26 C 11.432154 9.990244 8.073143 7.281422 8.290564 27 C 12.695434 11.316009 9.314830 8.542397 9.486339 28 C 12.956306 11.760009 9.599206 8.827943 9.627554 29 C 11.997808 10.961910 8.709329 7.929337 8.606591 30 C 10.656799 9.590107 7.370657 6.555876 7.273421 31 C 14.327393 13.168914 10.972581 10.222520 10.981438 32 H 1.081384 3.131774 4.446301 5.194814 4.691563 33 H 3.148312 1.079625 2.841255 3.309472 3.991350 34 H 4.200604 3.430411 3.761793 2.779393 2.176860 35 H 5.497860 6.313646 6.125644 5.449783 3.886221 36 H 5.852662 5.210305 2.921516 2.195428 2.682090 37 H 9.637072 7.920316 6.525096 5.678089 6.847471 38 H 11.404187 9.816486 8.088718 7.322075 8.434236 39 H 13.564362 12.099633 10.181080 9.429561 10.425681 40 H 12.390057 11.509029 9.184486 8.428851 8.972685 41 H 9.952229 9.050716 6.764708 5.947958 6.523307 42 H 3.748376 3.337449 1.087756 2.181805 2.842819 43 H 4.127994 2.789046 1.092665 2.156652 3.473957 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434178 1.399174 0.000000 19 C 2.784941 2.386621 1.380341 0.000000 20 C 2.401647 2.739075 2.385515 1.367395 0.000000 21 C 3.576807 4.725117 5.027816 4.297780 3.009718 22 C 4.547726 5.743643 6.167436 5.539432 4.319347 23 C 6.513716 7.741345 8.342742 7.864609 6.699936 24 C 6.621780 7.747366 8.121255 7.475969 6.343634 25 C 7.931552 8.975681 9.232628 8.522709 7.459103 26 C 9.076676 10.165733 10.513136 9.858651 8.776738 27 C 10.303388 11.333825 11.592879 10.893194 9.863124 28 C 10.520516 11.446044 11.539171 10.756538 9.811753 29 C 9.557952 10.410791 10.391925 9.552053 8.658555 30 C 8.225719 9.131168 9.179329 8.361467 7.405207 31 C 11.881971 12.762628 12.795723 11.991814 11.096070 32 H 4.644968 4.720219 4.916661 4.915826 4.778506 33 H 4.002863 5.098124 6.034188 5.990253 5.069908 34 H 1.083528 2.132893 3.402006 3.866892 3.400306 35 H 3.401600 2.145447 1.089969 2.175953 3.389456 36 H 3.972379 4.903566 4.898037 3.935493 2.703750 37 H 7.375861 8.610609 9.290167 8.880373 7.730601 38 H 9.134046 10.293739 10.774373 10.199540 9.072425 39 H 11.199870 12.259392 12.576768 11.911260 10.864866 40 H 9.960453 10.711369 10.554813 9.660002 8.862233 41 H 7.532481 8.360855 8.297903 7.421201 6.514542 42 H 4.049154 5.000017 5.089768 4.176434 2.937294 43 H 4.386204 5.613414 6.100379 5.459204 4.172316 21 22 23 24 25 21 C 0.000000 22 C 1.383571 0.000000 23 C 3.797480 2.428763 0.000000 24 C 3.528235 2.223958 1.401529 0.000000 25 C 4.802844 3.603180 2.550137 1.469541 0.000000 26 C 6.016841 4.726470 3.019968 2.506451 1.401984 27 C 7.215714 5.984629 4.403829 3.776024 2.422115 28 C 7.410709 6.328459 5.212287 4.262638 2.793317 29 C 6.470796 5.547862 4.964240 3.756012 2.422449 30 C 5.105260 4.163277 3.788037 2.476933 1.402735 31 C 8.790282 7.742532 6.616730 5.692504 4.223203 32 H 6.503160 7.734217 9.818947 9.943860 11.277220 33 H 4.633278 5.281558 6.659260 7.251470 8.701098 34 H 3.895406 4.641162 6.314203 6.649591 8.023195 35 H 6.068698 7.174116 9.307222 9.055080 10.111115 36 H 1.084633 2.091338 4.463432 3.867728 4.921079 37 H 4.846296 3.493090 1.082129 2.235250 2.934688 38 H 6.195345 4.838600 2.718429 2.744047 2.167155 39 H 8.150954 6.874992 5.062523 4.654549 3.407393 40 H 6.956527 6.192961 5.910172 4.626229 3.408164 41 H 4.477955 3.774588 4.059450 2.666475 2.149923 42 H 2.689588 3.863071 6.051268 5.862631 7.054570 43 H 2.818427 3.514631 5.215635 5.410760 6.731207 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401857 0.000000 29 C 2.794432 2.431774 1.402436 0.000000 30 C 2.420155 2.793783 2.410081 1.385867 0.000000 31 C 3.716762 2.450090 1.429887 2.451988 3.717138 32 H 12.419317 13.663366 13.869975 12.863917 11.539165 33 H 9.551025 10.907294 11.468569 10.779644 9.406521 34 H 9.056405 10.337771 10.692849 9.841859 8.489431 35 H 11.396150 12.433763 12.323066 11.151084 9.988773 36 H 6.241477 7.313807 7.305461 6.220516 4.923115 37 H 2.886747 4.217056 5.257667 5.293732 4.304408 38 H 1.085095 2.132134 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413294 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398967 3.878361 3.397810 2.148289 1.084662 42 H 8.221026 9.376795 9.518442 8.536571 7.253830 43 H 7.695171 8.957680 9.357539 8.589213 7.265926 31 32 33 34 35 31 C 0.000000 32 H 15.225212 0.000000 33 H 12.889686 4.164132 0.000000 34 H 12.081244 4.926454 3.519982 0.000000 35 H 13.539347 5.492982 6.994092 4.271391 0.000000 36 H 8.622190 6.663972 5.413326 4.527813 5.885476 37 H 6.589099 10.680045 7.286751 7.069028 10.241387 38 H 4.580159 12.426275 9.272052 8.987989 11.689081 39 H 2.670761 14.553731 11.625549 11.168145 13.423985 40 H 2.673341 13.201669 11.413863 10.343921 11.252051 41 H 4.597217 10.785351 8.977111 7.909225 9.085985 42 H 10.842299 4.591296 3.832731 4.506525 6.124047 43 H 10.734988 5.157264 2.778879 4.415354 7.178741 36 37 38 39 40 36 H 0.000000 37 H 5.543114 0.000000 38 H 6.590401 2.228737 0.000000 39 H 8.313134 4.666615 2.457728 0.000000 40 H 6.550990 6.317724 4.964381 4.306771 0.000000 41 H 4.122018 4.785094 4.303575 4.963272 2.484046 42 H 2.690310 7.025991 8.361546 10.291092 8.904151 43 H 3.392198 6.041340 7.610834 9.756491 9.152768 41 42 43 41 H 0.000000 42 H 6.554799 0.000000 43 H 6.793937 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396614 0.0578605 0.0550272 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6291568603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5843408680 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000062 0.000036 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 843. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3066 2913. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2820 1279. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000000585 -0.000000619 2 9 -0.000000756 0.000000026 0.000000554 3 9 0.000000271 0.000001246 0.000001269 4 8 -0.000001097 0.000000180 0.000000045 5 1 0.000001458 0.000000100 -0.000000086 6 7 -0.000000292 0.000000455 0.000000457 7 7 -0.000000807 0.000000619 -0.000000595 8 7 0.000000002 0.000001376 0.000000713 9 7 -0.000000022 0.000000001 0.000000404 10 7 0.000000673 -0.000000815 0.000000946 11 6 -0.000000620 0.000001148 -0.000000577 12 6 -0.000000675 0.000000306 -0.000001788 13 6 0.000000074 0.000000773 -0.000001251 14 6 0.000000580 -0.000001175 0.000000953 15 6 -0.000000724 0.000002648 -0.000000389 16 6 -0.000000593 0.000000006 0.000000049 17 6 -0.000000860 -0.000001229 -0.000000430 18 6 -0.000001287 0.000000792 0.000000303 19 6 -0.000000112 0.000000200 0.000000856 20 6 -0.000002369 -0.000001772 -0.000001082 21 6 -0.000000097 0.000001022 -0.000000416 22 6 0.000000201 -0.000000324 -0.000000563 23 6 0.000000735 -0.000000114 0.000000716 24 6 0.000000628 -0.000000179 -0.000000670 25 6 0.000000397 -0.000000854 0.000000553 26 6 0.000000909 -0.000000674 0.000000065 27 6 0.000000947 -0.000001070 0.000000360 28 6 0.000000474 -0.000000337 0.000001044 29 6 0.000000422 -0.000000517 -0.000000027 30 6 0.000000327 -0.000000225 0.000000421 31 6 0.000001109 -0.000001443 -0.000000918 32 1 -0.000000928 0.000001048 -0.000000164 33 1 0.000000207 0.000000943 -0.000000470 34 1 -0.000000116 0.000000222 0.000000179 35 1 -0.000000995 -0.000000295 0.000000383 36 1 -0.000000240 -0.000000031 -0.000000039 37 1 0.000000954 -0.000000196 -0.000000254 38 1 0.000001044 -0.000000225 0.000000000 39 1 0.000001200 -0.000000609 -0.000000035 40 1 0.000000276 -0.000000851 0.000000376 41 1 0.000000110 -0.000000556 0.000000264 42 1 -0.000000461 0.000000295 -0.000000379 43 1 -0.000000443 0.000000670 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001835 RMS 0.000000281 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 26 DE= -1.30D-10 DEPred=-7.64D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.65D-04 DXMaxT set to 3.90D-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 1 -1 1 0 Eigenvalues --- 0.00032 0.00264 0.00563 0.00623 0.01088 Eigenvalues --- 0.01303 0.01426 0.01555 0.01578 0.01795 Eigenvalues --- 0.01824 0.01838 0.01986 0.02020 0.02056 Eigenvalues --- 0.02062 0.02118 0.02125 0.02128 0.02165 Eigenvalues --- 0.02167 0.02187 0.02195 0.02200 0.02260 Eigenvalues --- 0.02284 0.02334 0.02393 0.02455 0.02521 Eigenvalues --- 0.02537 0.03625 0.04667 0.05355 0.05461 Eigenvalues --- 0.05728 0.06414 0.06536 0.07287 0.07482 Eigenvalues --- 0.08092 0.08358 0.09320 0.12824 0.13114 Eigenvalues --- 0.15661 0.15847 0.15876 0.15960 0.15990 Eigenvalues --- 0.16002 0.16006 0.16017 0.16126 0.16173 Eigenvalues --- 0.16251 0.16563 0.19322 0.21216 0.22048 Eigenvalues --- 0.22970 0.23250 0.23349 0.23716 0.23971 Eigenvalues --- 0.23997 0.24414 0.24766 0.24914 0.25082 Eigenvalues --- 0.25099 0.25275 0.25627 0.25896 0.26696 Eigenvalues --- 0.27167 0.29197 0.33058 0.33361 0.34331 Eigenvalues --- 0.34422 0.34904 0.35027 0.35268 0.35295 Eigenvalues --- 0.35315 0.35386 0.35455 0.35580 0.35741 Eigenvalues --- 0.35918 0.35982 0.36400 0.38854 0.39969 Eigenvalues --- 0.40779 0.41288 0.41653 0.42001 0.42349 Eigenvalues --- 0.43786 0.44428 0.44751 0.45371 0.45794 Eigenvalues --- 0.46332 0.46532 0.46786 0.48382 0.48986 Eigenvalues --- 0.49459 0.51415 0.52194 0.52562 0.53444 Eigenvalues --- 0.54023 0.54562 0.56185 0.56715 0.60016 Eigenvalues --- 0.63420 0.66588 1.26876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.70882487D-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: 0.51678 0.48322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 0.00000 -0.00000 -0.00000 3.36089 R2 3.19270 0.00000 -0.00000 0.00000 0.00000 3.19270 R3 2.54692 -0.00000 -0.00000 -0.00000 -0.00000 2.54692 R4 2.58989 0.00000 -0.00000 0.00000 0.00000 2.58989 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66755 -0.00000 0.00000 -0.00000 -0.00000 2.66754 R7 2.56907 0.00000 0.00000 -0.00000 -0.00000 2.56907 R8 2.49406 -0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R10 2.49472 -0.00000 -0.00000 0.00000 0.00000 2.49472 R11 2.54515 0.00000 -0.00000 0.00000 0.00000 2.54515 R12 2.71828 -0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 -0.00000 0.00000 -0.00000 2.53403 R14 2.53265 0.00000 0.00000 -0.00000 0.00000 2.53265 R15 2.19741 0.00000 -0.00000 0.00000 0.00000 2.19741 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 -0.00000 -0.00000 -0.00000 2.92640 R19 2.05556 -0.00000 0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95524 0.00000 -0.00000 0.00001 0.00000 2.95524 R22 2.78694 -0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R24 2.63687 -0.00000 0.00000 -0.00000 -0.00000 2.63687 R25 2.62449 -0.00000 0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64406 0.00000 -0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 -0.00000 0.00000 0.00000 2.60847 R29 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 -0.00000 -0.00000 0.00000 -0.00000 2.58400 R31 2.61457 0.00000 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1.78699 A4 1.78436 0.00000 -0.00000 0.00000 0.00000 1.78436 A5 1.91663 -0.00000 0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A7 2.24950 0.00000 0.00000 -0.00000 0.00000 2.24950 A8 1.95632 -0.00000 0.00000 -0.00000 0.00000 1.95632 A9 2.01153 -0.00000 0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 0.00000 -0.00000 0.00000 0.00000 2.15069 A11 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A12 1.92514 0.00000 0.00000 0.00000 0.00000 1.92514 A13 2.21921 0.00000 0.00000 -0.00000 -0.00000 2.21921 A14 2.13883 -0.00000 -0.00000 0.00000 0.00000 2.13883 A15 1.93126 0.00000 -0.00000 -0.00000 -0.00000 1.93126 A16 1.88032 -0.00000 -0.00000 0.00000 0.00000 1.88032 A17 1.91761 0.00000 0.00000 -0.00000 -0.00000 1.91761 A18 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A19 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A20 1.91745 0.00000 -0.00000 0.00000 0.00000 1.91745 A21 1.82865 -0.00000 -0.00000 0.00000 0.00000 1.82865 A22 1.95262 0.00000 -0.00000 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0.00000 -0.01000 D95 -0.00168 -0.00000 0.00000 -0.00000 0.00000 -0.00168 D96 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 -0.00000 0.00000 -0.00000 0.00000 3.13558 D98 -0.00401 -0.00000 0.00000 -0.00000 0.00000 -0.00401 D99 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D100 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D103 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D104 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D105 -3.13870 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D106 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.428989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183758 5.328639 7.763335 2 9 0 -0.089024 7.404459 1.280507 3 9 0 2.988070 10.137063 4.855072 4 8 0 2.691270 5.904019 5.077223 5 1 0 1.741190 5.732911 5.023017 6 7 0 4.833631 6.200554 1.547270 7 7 0 4.813888 8.211970 2.584629 8 7 0 4.680233 7.210771 3.482553 9 7 0 1.873306 7.710290 8.780514 10 7 0 -0.074299 9.164251 15.980675 11 6 0 4.905584 7.554186 1.443709 12 6 0 4.682590 6.023639 2.846409 13 6 0 4.404208 7.493583 4.865656 14 6 0 2.899357 7.296869 5.173618 15 6 0 2.052560 8.086672 4.122543 16 6 0 1.301508 7.383960 3.176836 17 6 0 0.628691 8.092888 2.190147 18 6 0 0.631678 9.491735 2.160060 19 6 0 1.411714 10.164984 3.078548 20 6 0 2.124709 9.476435 4.020519 21 6 0 2.541036 7.826079 6.502731 22 6 0 2.189524 7.101983 7.628072 23 6 0 1.761171 5.487638 9.391392 24 6 0 1.642357 6.832720 9.766786 25 6 0 1.278713 7.310759 11.107978 26 6 0 1.207663 6.438971 12.203650 27 6 0 0.859031 6.911609 13.459826 28 6 0 0.577688 8.273779 13.634592 29 6 0 0.649875 9.155621 12.546487 30 6 0 0.998904 8.672475 11.295338 31 6 0 0.218210 8.765152 14.928386 32 1 0 5.036872 8.070294 0.502546 33 1 0 4.572695 5.084874 3.368169 34 1 0 1.276776 6.301082 3.148608 35 1 0 -0.018952 9.998664 1.447504 36 1 0 2.549431 8.903366 6.628479 37 1 0 1.601589 4.610551 10.004788 38 1 0 1.435484 5.384355 12.088261 39 1 0 0.806924 6.235373 14.306617 40 1 0 0.431250 10.208903 12.688532 41 1 0 1.057579 9.344138 10.445682 42 1 0 4.701103 8.521979 5.059217 43 1 0 4.975452 6.815755 5.504519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176464 0.000000 3 F 5.676783 5.450977 0.000000 4 O 2.793533 4.939272 4.249248 0.000000 5 H 2.805111 4.488890 4.580335 0.966885 0.000000 6 N 6.813335 5.074750 5.462944 4.139833 4.675756 7 N 6.484611 5.137252 3.492063 4.005643 4.640359 8 N 5.300935 5.256647 3.648344 2.864708 3.632502 9 N 2.608313 7.758504 4.747739 4.200720 4.248090 10 N 9.345342 14.805135 11.580307 11.711650 11.624989 11 C 7.231810 4.999517 4.688871 4.563844 5.112913 12 C 5.559079 5.208361 4.881228 2.992691 3.670692 13 C 4.244282 5.748945 2.998925 2.346409 3.196309 14 C 3.330563 4.909003 2.859378 1.411604 1.951921 15 C 4.569391 3.623391 2.369785 2.466443 2.539290 16 C 5.102812 2.351609 3.638756 2.780852 2.515485 17 C 6.412467 1.347774 4.104528 4.169003 3.851272 18 C 7.151015 2.376920 3.637598 5.061963 4.853483 19 C 6.777427 3.620175 2.375229 4.877273 4.851060 20 C 5.587162 4.086730 1.370511 3.768259 3.894362 21 C 2.820280 5.862303 2.873198 2.397699 2.685267 22 C 1.778505 6.750915 4.187949 2.862464 2.976857 23 C 1.689506 8.537206 6.610646 4.432889 4.375301 24 C 2.563044 8.679948 6.070796 4.894354 4.870595 25 C 3.991809 9.922634 7.071685 6.351711 6.303193 26 C 4.679957 11.042129 8.417086 7.298851 7.234962 27 C 6.058936 12.226100 9.432823 8.639465 8.564303 28 C 6.762024 12.402565 9.293101 9.127516 9.053672 29 C 6.314834 11.425184 8.098657 8.398221 8.337177 30 C 5.006013 10.153240 6.897741 7.013801 6.966637 31 C 8.186022 13.718983 10.536884 10.552133 10.470449 32 H 8.268978 5.227176 5.235801 5.578734 6.062964 33 H 5.008386 5.609852 5.499685 2.670510 3.343036 34 H 4.802496 2.563718 4.533796 2.424461 2.012935 35 H 8.157867 2.600519 4.546740 6.106250 5.837725 36 H 3.768327 6.148900 2.204402 3.379733 3.644522 37 H 2.424599 9.315426 7.680120 5.209736 5.108544 38 H 4.389533 11.100112 8.793053 7.141547 7.080439 39 H 6.747768 13.109120 10.455251 9.425617 9.344011 40 H 7.151631 11.759193 8.240484 9.031707 8.972768 41 H 4.958578 9.438087 5.967449 6.582075 6.550846 42 H 4.883309 6.202646 2.363188 3.300526 4.067099 43 H 3.886814 6.621010 3.924610 2.496264 3.444538 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188467 1.351491 0.000000 9 N 7.960066 6.876605 6.016374 0.000000 10 N 15.530436 14.291789 13.513871 7.599308 0.000000 11 C 1.359494 1.320146 2.079808 7.940264 15.450402 12 C 1.319800 2.207841 1.346836 6.778679 14.317835 13 C 3.587201 2.426314 1.438453 4.666749 12.099248 14 C 4.253671 3.347492 2.457363 3.772718 11.363196 15 C 4.233654 3.163196 2.842790 4.676590 12.095454 16 C 4.065935 3.656928 3.396946 5.642221 13.000022 17 C 4.655721 4.205434 4.343206 6.717767 13.849934 18 C 5.372504 4.394194 4.831416 6.967467 13.842508 19 C 5.456284 3.953860 4.424230 6.225031 13.025919 20 C 4.917989 3.300354 3.457361 5.083309 12.164638 21 C 5.696922 4.546019 3.751832 2.376461 9.922807 22 C 6.691788 5.792726 4.837437 1.340953 8.896281 23 C 8.454496 7.941856 6.812084 2.307797 7.765635 24 C 8.839927 7.971469 6.990222 1.340223 6.855316 25 C 10.260464 9.271306 8.350296 2.435211 5.386024 26 C 11.258904 10.424679 9.418702 3.711764 4.830786 27 C 12.578236 11.644816 10.688174 4.854132 3.507161 28 C 12.981319 11.834309 11.001125 5.055513 2.592708 29 C 12.133384 10.838270 10.108468 4.215248 3.509722 30 C 10.762916 9.520641 8.759473 2.831027 4.831769 31 C 14.385185 13.183118 12.382764 6.453557 1.162821 32 H 2.151438 2.098777 3.121925 8.869189 16.336869 33 H 2.151395 3.232776 2.131686 6.593405 14.046749 34 H 3.902000 4.059647 3.538726 5.836102 13.216849 35 H 6.163048 5.276521 5.830618 7.911405 14.557210 36 H 6.192047 4.685992 4.159573 2.551829 9.716768 37 H 9.192595 8.851431 7.666730 3.343809 7.697793 38 H 11.105227 10.475115 9.376695 4.067290 5.631869 39 H 13.379705 12.544628 11.537516 5.818106 3.486740 40 H 12.632321 11.193038 10.573207 4.857488 3.490714 41 H 10.164764 8.785659 8.133882 2.471366 5.652403 42 H 4.211929 2.496479 2.050749 4.743768 11.937136 43 H 4.007294 3.240567 2.081235 4.599527 11.864454 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513084 0.000000 14 C 4.243039 3.196395 1.548584 0.000000 15 C 3.949612 3.577944 2.536577 1.563846 0.000000 16 C 4.002758 3.659423 3.534244 2.558876 1.397228 17 C 4.374835 4.598540 4.666052 3.832841 2.400332 18 C 4.746950 5.376677 5.054191 4.363638 2.800794 19 C 4.657906 5.282353 4.391487 3.850776 2.412465 20 C 4.250677 4.454559 3.137208 2.584613 1.395369 21 C 5.590949 4.604752 2.502394 1.474788 2.443729 22 C 6.769625 5.499319 3.562179 2.562458 3.643777 23 C 8.793385 7.187405 5.611750 4.728467 5.882233 24 C 8.968990 7.601924 5.664418 4.784629 5.796391 25 C 10.325287 9.027546 6.983461 6.151691 7.070869 26 C 11.432176 9.990275 8.073181 7.281426 8.290541 27 C 12.695455 11.316038 9.314866 8.542400 9.486314 28 C 12.956316 11.760028 9.599229 8.827943 9.627530 29 C 11.997805 10.961917 8.709337 7.929333 8.606568 30 C 10.656797 9.590114 7.370664 6.555873 7.273400 31 C 14.327401 13.168932 10.972602 10.222520 10.981413 32 H 1.081384 3.131774 4.446301 5.194812 4.691563 33 H 3.148312 1.079625 2.841255 3.309475 3.991360 34 H 4.200619 3.430433 3.761801 2.779394 2.176861 35 H 5.497867 6.313657 6.125646 5.449784 3.886220 36 H 5.852657 5.210303 2.921512 2.195427 2.682086 37 H 9.637087 7.920340 6.525122 5.678090 6.847452 38 H 11.404221 9.816528 8.088769 7.322084 8.434214 39 H 13.564390 12.099669 10.181124 9.429566 10.425655 40 H 12.390046 11.509028 9.184484 8.428845 8.972663 41 H 9.952215 9.050711 6.764700 5.947950 6.523289 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127994 2.789044 1.092664 2.156650 3.473958 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434178 1.399174 0.000000 19 C 2.784942 2.386622 1.380341 0.000000 20 C 2.401648 2.739075 2.385515 1.367395 0.000000 21 C 3.576797 4.725106 5.027807 4.297775 3.009714 22 C 4.547701 5.743616 6.167411 5.539416 4.319336 23 C 6.513681 7.741303 8.342704 7.864584 6.699921 24 C 6.621743 7.747322 8.121214 7.475941 6.343617 25 C 7.931513 8.975632 9.232580 8.522677 7.459084 26 C 9.076629 10.165672 10.513079 9.858615 8.776719 27 C 10.303339 11.333761 11.592819 10.893155 9.863103 28 C 10.520473 11.445988 11.539116 10.756500 9.811730 29 C 9.557917 10.410746 10.391880 9.552019 8.658533 30 C 8.225686 9.131127 9.179289 8.361437 7.405186 31 C 11.881926 12.762569 12.795664 11.991774 11.096046 32 H 4.644979 4.720229 4.916664 4.915819 4.778500 33 H 4.002883 5.098142 6.034200 5.990258 5.069911 34 H 1.083528 2.132892 3.402006 3.866892 3.400307 35 H 3.401600 2.145447 1.089969 2.175953 3.389455 36 H 3.972373 4.903561 4.898033 3.935491 2.703748 37 H 7.375823 8.610564 9.290126 8.880347 7.730585 38 H 9.133995 10.293674 10.774314 10.199504 9.072409 39 H 11.199816 12.259322 12.576702 11.911219 10.864844 40 H 9.960422 10.711330 10.554772 9.659970 8.862210 41 H 7.532458 8.360827 8.297873 7.421176 6.514521 42 H 4.049160 5.000022 5.089770 4.176433 2.937293 43 H 4.386209 5.613418 6.100381 5.459203 4.172315 21 22 23 24 25 21 C 0.000000 22 C 1.383571 0.000000 23 C 3.797481 2.428764 0.000000 24 C 3.528235 2.223958 1.401529 0.000000 25 C 4.802844 3.603180 2.550138 1.469542 0.000000 26 C 6.016846 4.726473 3.019967 2.506452 1.401984 27 C 7.215717 5.984631 4.403828 3.776025 2.422115 28 C 7.410709 6.328459 5.212289 4.262639 2.793317 29 C 6.470793 5.547860 4.964242 3.756012 2.422450 30 C 5.105256 4.163275 3.788040 2.476933 1.402735 31 C 8.790281 7.742531 6.616731 5.692504 4.223203 32 H 6.503158 7.734219 9.818957 9.943866 11.277227 33 H 4.633284 5.281572 6.659287 7.251493 8.701122 34 H 3.895397 4.641137 6.314166 6.649554 8.023156 35 H 6.068688 7.174089 9.307177 9.055032 10.111059 36 H 1.084633 2.091339 4.463433 3.867728 4.921080 37 H 4.846296 3.493090 1.082129 2.235250 2.934689 38 H 6.195354 4.838606 2.718426 2.744049 2.167155 39 H 8.150959 6.874995 5.062522 4.654550 3.407393 40 H 6.956521 6.192958 5.910175 4.626229 3.408164 41 H 4.477947 3.774584 4.059453 2.666474 2.149923 42 H 2.689591 3.863087 6.051295 5.862656 7.054596 43 H 2.818433 3.514655 5.215676 5.410798 6.731245 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401857 0.000000 29 C 2.794432 2.431774 1.402436 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450090 1.429887 2.451988 3.717138 32 H 12.419336 13.663382 13.869980 12.863911 11.539158 33 H 9.551060 10.907328 11.468593 10.779658 9.406533 34 H 9.056356 10.337721 10.692807 9.841826 8.489401 35 H 11.396081 12.433690 12.322999 11.151030 9.988726 36 H 6.241483 7.313812 7.305461 6.220511 4.923110 37 H 2.886744 4.217055 5.257670 5.293737 4.304413 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398967 3.878361 3.397810 2.148289 1.084661 42 H 8.221069 9.376836 9.518467 8.536578 7.253836 43 H 7.695230 8.957735 9.357577 8.589232 7.265943 31 32 33 34 35 31 C 0.000000 32 H 15.225216 0.000000 33 H 12.889709 4.164132 0.000000 34 H 12.081200 4.926467 3.520008 0.000000 35 H 13.539275 5.492987 6.994105 4.271391 0.000000 36 H 8.622189 6.663965 5.413326 4.527807 5.885471 37 H 6.589102 10.680056 7.286780 7.068989 10.241339 38 H 4.580159 12.426305 9.272097 8.987935 11.689009 39 H 2.670761 14.553754 11.625588 11.168090 13.423904 40 H 2.673341 13.201654 11.413869 10.343894 11.252003 41 H 4.597217 10.785333 8.977113 7.909205 9.085952 42 H 10.842323 4.591297 3.832730 4.506532 6.124050 43 H 10.735026 5.157264 2.778876 4.415361 7.178743 36 37 38 39 40 36 H 0.000000 37 H 5.543115 0.000000 38 H 6.590412 2.228727 0.000000 39 H 8.313141 4.666612 2.457727 0.000000 40 H 6.550981 6.317731 4.964380 4.306771 0.000000 41 H 4.122006 4.785100 4.303575 4.963272 2.484046 42 H 2.690304 7.026018 8.361604 10.291142 8.904146 43 H 3.392195 6.041382 7.610909 9.756557 9.152774 41 42 43 41 H 0.000000 42 H 6.554786 0.000000 43 H 6.793934 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396598 0.0578606 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 2815.6295113585 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5846953980 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000039 -0.000023 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2830 1227. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2473 1720. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 0.000000493 -0.000000499 -0.000000343 2 9 -0.000000688 -0.000000008 0.000000482 3 9 0.000000018 0.000000993 0.000000993 4 8 -0.000000866 0.000000059 -0.000000013 5 1 0.000001148 0.000000118 -0.000000130 6 7 -0.000000279 0.000000503 0.000000121 7 7 -0.000000655 0.000000561 -0.000000633 8 7 -0.000000077 0.000001162 0.000000482 9 7 0.000000101 -0.000000006 0.000000246 10 7 0.000000724 -0.000000867 0.000000815 11 6 -0.000000713 0.000001311 -0.000000509 12 6 -0.000000577 0.000000449 -0.000001365 13 6 -0.000000096 0.000000615 -0.000000963 14 6 0.000000118 -0.000000310 0.000000783 15 6 -0.000000506 0.000001695 -0.000000257 16 6 -0.000000395 0.000000196 0.000000089 17 6 -0.000000930 -0.000000860 -0.000000353 18 6 -0.000001184 0.000000558 0.000000346 19 6 -0.000000348 0.000000127 0.000000745 20 6 -0.000001952 -0.000001218 -0.000000839 21 6 -0.000000043 0.000000523 -0.000000463 22 6 0.000000266 -0.000000122 -0.000000490 23 6 0.000000731 -0.000000136 0.000000318 24 6 0.000000546 -0.000000211 -0.000000244 25 6 0.000000432 -0.000000706 0.000000435 26 6 0.000000951 -0.000000671 -0.000000080 27 6 0.000000911 -0.000000872 0.000000425 28 6 0.000000576 -0.000000530 0.000000760 29 6 0.000000378 -0.000000476 0.000000117 30 6 0.000000371 -0.000000435 0.000000281 31 6 0.000000988 -0.000001289 -0.000000537 32 1 -0.000000916 0.000001014 -0.000000238 33 1 0.000000167 0.000000907 -0.000000408 34 1 -0.000000210 0.000000169 0.000000198 35 1 -0.000001051 -0.000000263 0.000000391 36 1 -0.000000290 0.000000018 -0.000000016 37 1 0.000000952 -0.000000275 -0.000000206 38 1 0.000001054 -0.000000298 -0.000000003 39 1 0.000001203 -0.000000646 -0.000000010 40 1 0.000000261 -0.000000833 0.000000382 41 1 0.000000100 -0.000000518 0.000000255 42 1 -0.000000427 0.000000380 -0.000000376 43 1 -0.000000288 0.000000692 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001386 RMS 0.000000203 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 27 DE= -5.82D-11 DEPred=-3.43D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.98D-05 DXMaxT set to 3.90D-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 1 -1 1 0 Eigenvalues --- 0.00040 0.00241 0.00563 0.00634 0.01094 Eigenvalues --- 0.01306 0.01408 0.01521 0.01574 0.01795 Eigenvalues --- 0.01824 0.01836 0.01934 0.02019 0.02052 Eigenvalues --- 0.02062 0.02121 0.02127 0.02132 0.02166 Eigenvalues --- 0.02167 0.02188 0.02195 0.02200 0.02245 Eigenvalues --- 0.02285 0.02336 0.02394 0.02456 0.02494 Eigenvalues --- 0.02540 0.03641 0.04633 0.05325 0.05473 Eigenvalues --- 0.05717 0.06370 0.06538 0.07285 0.07516 Eigenvalues --- 0.08091 0.08358 0.09254 0.12826 0.13102 Eigenvalues --- 0.15644 0.15796 0.15886 0.15950 0.15986 Eigenvalues --- 0.16002 0.16006 0.16023 0.16093 0.16154 Eigenvalues --- 0.16184 0.16466 0.19239 0.21090 0.22050 Eigenvalues --- 0.22969 0.23254 0.23333 0.23731 0.23964 Eigenvalues --- 0.23979 0.24419 0.24772 0.24865 0.25034 Eigenvalues --- 0.25094 0.25247 0.25614 0.25891 0.26660 Eigenvalues --- 0.27003 0.29287 0.33151 0.33428 0.34329 Eigenvalues --- 0.34413 0.34904 0.35021 0.35269 0.35296 Eigenvalues --- 0.35317 0.35387 0.35461 0.35577 0.35739 Eigenvalues --- 0.35909 0.35991 0.36376 0.38251 0.40024 Eigenvalues --- 0.40716 0.41237 0.41645 0.41989 0.42349 Eigenvalues --- 0.43783 0.44486 0.44752 0.45347 0.45753 Eigenvalues --- 0.46347 0.46534 0.46762 0.47863 0.48704 Eigenvalues --- 0.49168 0.51428 0.52193 0.52574 0.53373 Eigenvalues --- 0.53953 0.54692 0.55544 0.56685 0.60117 Eigenvalues --- 0.61835 0.66357 1.26736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.05268764D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.99612976D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 0.00000 0.00000 0.00000 3.36089 R2 3.19270 0.00000 0.00000 0.00000 0.00000 3.19270 R3 2.54692 -0.00000 0.00000 -0.00000 -0.00000 2.54692 R4 2.58989 0.00000 0.00000 0.00000 0.00000 2.58989 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66754 0.00000 0.00000 -0.00000 -0.00000 2.66754 R7 2.56907 0.00000 0.00000 0.00000 0.00000 2.56907 R8 2.49406 -0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R10 2.49472 -0.00000 0.00000 -0.00000 -0.00000 2.49472 R11 2.54515 0.00000 0.00000 0.00000 0.00000 2.54515 R12 2.71828 -0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 0.00000 0.00000 0.00000 2.53403 R14 2.53265 0.00000 0.00000 -0.00000 -0.00000 2.53265 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 0.00000 -0.00000 -0.00000 2.92640 R19 2.05556 -0.00000 0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95524 0.00000 0.00000 0.00000 0.00000 2.95524 R22 2.78694 -0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R24 2.63687 -0.00000 0.00000 -0.00000 -0.00000 2.63686 R25 2.62449 -0.00000 0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R29 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 -0.00000 0.00000 -0.00000 -0.00000 2.58400 R31 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R32 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R33 2.64851 -0.00000 0.00000 -0.00000 -0.00000 2.64851 R34 2.04493 -0.00000 0.00000 -0.00000 -0.00000 2.04493 R35 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R36 2.64937 0.00000 0.00000 -0.00000 -0.00000 2.64937 R37 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R38 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R39 2.05053 -0.00000 0.00000 -0.00000 -0.00000 2.05053 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R42 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61891 -0.00000 0.00000 -0.00000 -0.00000 2.61891 R45 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R46 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 A1 1.55106 0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A3 1.78699 0.00000 0.00000 0.00000 0.00000 1.78699 A4 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A5 1.91663 -0.00000 0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A7 2.24950 0.00000 0.00000 0.00000 0.00000 2.24950 A8 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A9 2.01153 -0.00000 0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A12 1.92514 0.00000 0.00000 0.00000 0.00000 1.92514 A13 2.21921 0.00000 0.00000 0.00000 0.00000 2.21921 A14 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A15 1.93126 0.00000 0.00000 0.00000 0.00000 1.93126 A16 1.88032 -0.00000 0.00000 0.00000 0.00000 1.88032 A17 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A18 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A19 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A20 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A21 1.82865 -0.00000 0.00000 0.00000 0.00000 1.82865 A22 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A23 1.96037 -0.00000 0.00000 0.00000 0.00000 1.96037 A24 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A25 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A26 1.86809 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01250 A46 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A47 2.19508 0.00000 0.00000 0.00000 0.00000 2.19508 A48 2.11942 0.00000 0.00000 -0.00000 -0.00000 2.11942 A49 1.94941 0.00000 0.00000 -0.00000 -0.00000 1.94941 A50 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A51 2.23134 -0.00000 0.00000 -0.00000 -0.00000 2.23134 A52 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 2.18661 -0.00000 0.00000 -0.00000 -0.00000 2.18661 A55 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A58 2.10454 0.00000 0.00000 -0.00000 -0.00000 2.10454 A59 2.10669 0.00000 0.00000 -0.00000 -0.00000 2.10669 A60 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A61 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A62 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A63 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A64 2.09895 -0.00000 0.00000 0.00000 0.00000 2.09895 A65 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.10289 0.00000 0.00000 0.00000 0.00000 2.10289 A70 2.10511 0.00000 0.00000 -0.00000 -0.00000 2.10511 A71 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A72 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 A74 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D1 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D2 3.07850 -0.00000 0.00000 -0.00000 -0.00000 3.07850 D3 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D5 -2.87946 0.00000 0.00000 0.00001 0.00001 -2.87945 D6 -0.81728 0.00000 0.00000 0.00001 0.00001 -0.81727 D7 1.28416 -0.00000 0.00000 0.00001 0.00001 1.28416 D8 0.00381 0.00000 0.00000 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0.01238 D27 -3.07587 0.00000 0.00000 0.00000 0.00000 -3.07587 D28 -0.01271 -0.00000 0.00000 0.00000 0.00000 -0.01271 D29 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D30 1.20775 0.00000 0.00000 -0.00000 -0.00000 1.20775 D31 -0.88625 -0.00000 0.00000 -0.00000 -0.00000 -0.88626 D32 -2.94876 0.00000 0.00000 0.00000 0.00000 -2.94876 D33 -2.99449 0.00000 0.00000 0.00000 0.00000 -2.99449 D34 1.19469 -0.00000 0.00000 -0.00000 -0.00000 1.19469 D35 -0.86782 0.00000 0.00000 0.00000 0.00000 -0.86781 D36 -0.89436 -0.00000 0.00000 -0.00000 -0.00000 -0.89436 D37 -2.98836 -0.00000 0.00000 -0.00000 -0.00000 -2.98836 D38 1.23232 -0.00000 0.00000 0.00000 0.00000 1.23232 D39 -0.08456 0.00000 0.00000 0.00001 0.00001 -0.08456 D40 -3.11789 0.00000 0.00000 0.00001 0.00001 -3.11788 D41 1.93131 -0.00000 0.00000 0.00001 0.00001 1.93132 D42 -1.10202 -0.00000 0.00000 0.00001 0.00001 -1.10201 D43 -2.23900 0.00000 0.00000 0.00001 0.00001 -2.23899 D44 1.01086 0.00000 0.00000 0.00001 0.00001 1.01087 D45 0.13168 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D82 -2.97455 0.00000 0.00000 0.00003 0.00003 -2.97452 D83 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D84 0.01557 0.00000 0.00000 0.00000 0.00000 0.01558 D85 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12377 0.00000 0.00000 0.00000 0.00000 -3.12376 D87 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D89 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D90 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D91 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D93 3.12723 -0.00000 0.00000 -0.00000 -0.00000 3.12723 D94 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D95 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13558 D98 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D99 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D103 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D104 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13870 D106 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.720423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183755 5.328637 7.763334 2 9 0 -0.089054 7.404471 1.280547 3 9 0 2.988101 10.137060 4.855074 4 8 0 2.691287 5.904016 5.077226 5 1 0 1.741208 5.732909 5.023018 6 7 0 4.833613 6.200548 1.547254 7 7 0 4.813883 8.211964 2.584614 8 7 0 4.680238 7.210765 3.482539 9 7 0 1.873321 7.710290 8.780515 10 7 0 -0.074328 9.164252 15.980664 11 6 0 4.905567 7.554181 1.443693 12 6 0 4.682586 6.023633 2.846394 13 6 0 4.404226 7.493577 4.865645 14 6 0 2.899377 7.296865 5.173621 15 6 0 2.052571 8.086674 4.122555 16 6 0 1.301502 7.383965 3.176858 17 6 0 0.628680 8.092895 2.190175 18 6 0 0.631678 9.491744 2.160086 19 6 0 1.411730 10.164988 3.078564 20 6 0 2.124728 9.476436 4.020529 21 6 0 2.541064 7.826077 6.502735 22 6 0 2.189539 7.101982 7.628073 23 6 0 1.761163 5.487639 9.391390 24 6 0 1.642359 6.832721 9.766784 25 6 0 1.278710 7.310760 11.107975 26 6 0 1.207680 6.438977 12.203652 27 6 0 0.859042 6.911615 13.459826 28 6 0 0.577673 8.273781 13.634585 29 6 0 0.649841 9.155618 12.546475 30 6 0 0.998877 8.672472 11.295328 31 6 0 0.218188 8.765153 14.928377 32 1 0 5.036845 8.070290 0.502529 33 1 0 4.572697 5.084868 3.368155 34 1 0 1.276763 6.301087 3.148632 35 1 0 -0.018955 9.998676 1.447535 36 1 0 2.549470 8.903363 6.628485 37 1 0 1.601567 4.610553 10.004783 38 1 0 1.435523 5.384365 12.088267 39 1 0 0.806950 6.235383 14.306621 40 1 0 0.431197 10.208897 12.688515 41 1 0 1.057538 9.344132 10.445668 42 1 0 4.701125 8.521972 5.059204 43 1 0 4.975473 6.815747 5.504502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176439 0.000000 3 F 5.676785 5.450978 0.000000 4 O 2.793532 4.939274 4.249249 0.000000 5 H 2.805105 4.488883 4.580338 0.966884 0.000000 6 N 6.813342 5.074762 5.462940 4.139831 4.675745 7 N 6.484619 5.137258 3.492057 4.005641 4.640351 8 N 5.300947 5.256656 3.648339 2.864707 3.632496 9 N 2.608314 7.758476 4.747740 4.200719 4.248090 10 N 9.345341 14.805083 11.580310 11.711649 11.624985 11 C 7.231817 4.999527 4.688865 4.563842 5.112902 12 C 5.559089 5.208371 4.881225 2.992690 3.670684 13 C 4.244297 5.748950 2.998921 2.346408 3.196307 14 C 3.330563 4.909004 2.859380 1.411603 1.951921 15 C 4.569382 3.623391 2.369785 2.466446 2.539290 16 C 5.102794 2.351609 3.638757 2.780854 2.515479 17 C 6.412447 1.347773 4.104529 4.169005 3.851266 18 C 7.150999 2.376920 3.637599 5.061965 4.853481 19 C 6.777418 3.620176 2.375229 4.877274 4.851060 20 C 5.587156 4.086730 1.370512 3.768260 3.894363 21 C 2.820281 5.862296 2.873199 2.397699 2.685271 22 C 1.778505 6.750894 4.187951 2.862463 2.976856 23 C 1.689506 8.537173 6.610648 4.432889 4.375297 24 C 2.563044 8.679914 6.070797 4.894353 4.870592 25 C 3.991809 9.922595 7.071687 6.351711 6.303191 26 C 4.679957 11.042097 8.417085 7.298850 7.234963 27 C 6.058936 12.226063 9.432823 8.639465 8.564303 28 C 6.762023 12.402519 9.293104 9.127515 9.053669 29 C 6.314833 11.425131 8.098663 8.398220 8.337171 30 C 5.006012 10.153190 6.897747 7.013800 6.966632 31 C 8.186021 13.718933 10.536887 10.552132 10.470445 32 H 8.268983 5.227185 5.235794 5.578732 6.062953 33 H 5.008399 5.609865 5.499683 2.670511 3.343031 34 H 4.802475 2.563718 4.533796 2.424463 2.012923 35 H 8.157849 2.600518 4.546741 6.106251 5.837724 36 H 3.768328 6.148896 2.204403 3.379733 3.644529 37 H 2.424600 9.315389 7.680122 5.209736 5.108539 38 H 4.389534 11.100089 8.793048 7.141546 7.080443 39 H 6.747769 13.109088 10.455250 9.425616 9.344014 40 H 7.151630 11.759133 8.240493 9.031706 8.972761 41 H 4.958577 9.438029 5.967458 6.582074 6.550837 42 H 4.883325 6.202650 2.363183 3.300526 4.067099 43 H 3.886837 6.621014 3.924605 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188467 1.351492 0.000000 9 N 7.960070 6.876610 6.016382 0.000000 10 N 15.530446 14.291802 13.513887 7.599308 0.000000 11 C 1.359494 1.320146 2.079808 7.940267 15.450411 12 C 1.319800 2.207841 1.346837 6.778685 14.317848 13 C 3.587201 2.426314 1.438453 4.666760 12.099266 14 C 4.253671 3.347491 2.457363 3.772717 11.363197 15 C 4.233656 3.163195 2.842792 4.676579 12.095438 16 C 4.065943 3.656932 3.396953 5.642201 12.999991 17 C 4.655727 4.205435 4.343211 6.717744 13.849895 18 C 5.372503 4.394189 4.831416 6.967448 13.842473 19 C 5.456279 3.953851 4.424226 6.225018 13.025898 20 C 4.917986 3.300348 3.457358 5.083300 12.164626 21 C 5.696921 4.546018 3.751833 2.376462 9.922809 22 C 6.691791 5.792730 4.837444 1.340953 8.896281 23 C 8.454505 7.941866 6.812098 2.307797 7.765633 24 C 8.839933 7.971476 6.990233 1.340223 6.855316 25 C 10.260472 9.271315 8.350309 2.435212 5.386023 26 C 11.258910 10.424685 9.418711 3.711763 4.830786 27 C 12.578243 11.644823 10.688184 4.854132 3.507161 28 C 12.981328 11.834321 11.001140 5.055514 2.592707 29 C 12.133394 10.838284 10.108486 4.215250 3.509722 30 C 10.762925 9.520655 8.759491 2.831030 4.831769 31 C 14.385194 13.183130 12.382779 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869190 16.336876 33 H 2.151395 3.232775 2.131686 6.593414 14.046764 34 H 3.902013 4.059653 3.538735 5.836081 13.216815 35 H 6.163046 5.276515 5.830617 7.911384 14.557168 36 H 6.192045 4.685988 4.159571 2.551829 9.716770 37 H 9.192606 8.851443 7.666746 3.343809 7.697789 38 H 11.105230 10.475116 9.376699 4.067287 5.631868 39 H 13.379711 12.544633 11.537524 5.818105 3.486739 40 H 12.632332 11.193055 10.573227 4.857491 3.490714 41 H 10.164774 8.785676 8.133902 2.471371 5.652403 42 H 4.211930 2.496480 2.050749 4.743781 11.937159 43 H 4.007294 3.240568 2.081235 4.599545 11.864482 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513084 0.000000 14 C 4.243038 3.196395 1.548584 0.000000 15 C 3.949612 3.577947 2.536578 1.563848 0.000000 16 C 4.002764 3.659431 3.534247 2.558877 1.397228 17 C 4.374839 4.598546 4.666055 3.832842 2.400332 18 C 4.746946 5.376678 5.054190 4.363639 2.800793 19 C 4.657898 5.282350 4.391484 3.850778 2.412464 20 C 4.250672 4.454557 3.137206 2.584614 1.395368 21 C 5.590949 4.604753 2.502397 1.474787 2.443725 22 C 6.769627 5.499325 3.562190 2.562457 3.643767 23 C 8.793393 7.187418 5.611767 4.728468 5.882222 24 C 8.968995 7.601934 5.664433 4.784629 5.796378 25 C 10.325294 9.027557 6.983477 6.151692 7.070856 26 C 11.432181 9.990283 8.073192 7.281425 8.290530 27 C 12.695461 11.316048 9.314878 8.542399 9.486302 28 C 12.956324 11.760040 9.599246 8.827944 9.627515 29 C 11.997816 10.961931 8.709359 7.929335 8.606552 30 C 10.656806 9.590128 7.370687 6.555875 7.273384 31 C 14.327410 13.168945 10.972620 10.222520 10.981398 32 H 1.081384 3.131774 4.446301 5.194810 4.691561 33 H 3.148311 1.079625 2.841255 3.309476 3.991365 34 H 4.200629 3.430446 3.761806 2.779394 2.176861 35 H 5.497862 6.313656 6.125645 5.449785 3.886219 36 H 5.852654 5.210301 2.921510 2.195427 2.682084 37 H 9.637097 7.920355 6.525141 5.678091 6.847441 38 H 11.404222 9.816533 8.088773 7.322081 8.434205 39 H 13.564395 12.099677 10.181133 9.429564 10.425644 40 H 12.390058 11.509044 9.184510 8.428848 8.972645 41 H 9.952226 9.050727 6.764727 5.947954 6.523270 42 H 3.748378 3.337449 1.087755 2.181805 2.842822 43 H 4.127995 2.789044 1.092664 2.156648 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434178 1.399175 0.000000 19 C 2.784942 2.386623 1.380341 0.000000 20 C 2.401648 2.739076 2.385515 1.367395 0.000000 21 C 3.576790 4.725100 5.027803 4.297773 3.009712 22 C 4.547685 5.743598 6.167396 5.539407 4.319330 23 C 6.513658 7.741277 8.342682 7.864571 6.699912 24 C 6.621720 7.747295 8.121190 7.475927 6.343607 25 C 7.931487 8.975601 9.232554 8.522661 7.459074 26 C 9.076608 10.165648 10.513058 9.858602 8.776710 27 C 10.303316 11.333733 11.592795 10.893140 9.863093 28 C 10.520444 11.445952 11.539085 10.756482 9.811719 29 C 9.557883 10.410705 10.391842 9.551997 8.658520 30 C 8.225654 9.131088 9.179253 8.361416 7.405174 31 C 11.881895 12.762531 12.795631 11.991753 11.096034 32 H 4.644983 4.720231 4.916658 4.915809 4.778493 33 H 4.002893 5.098150 6.034204 5.990258 5.069912 34 H 1.083528 2.132892 3.402006 3.866892 3.400307 35 H 3.401599 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903558 4.898031 3.935491 2.703748 37 H 7.375799 8.610535 9.290102 8.880333 7.730577 38 H 9.133979 10.293656 10.774299 10.199494 9.072400 39 H 11.199796 12.259297 12.576681 11.911206 10.864835 40 H 9.960386 10.711283 10.554730 9.659945 8.862197 41 H 7.532421 8.360782 8.297832 7.421151 6.514508 42 H 4.049163 5.000024 5.089769 4.176429 2.937290 43 H 4.386212 5.613420 6.100380 5.459200 4.172312 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797481 2.428764 0.000000 24 C 3.528235 2.223958 1.401529 0.000000 25 C 4.802845 3.603181 2.550137 1.469542 0.000000 26 C 6.016844 4.726472 3.019968 2.506453 1.401984 27 C 7.215716 5.984631 4.403829 3.776026 2.422115 28 C 7.410710 6.328460 5.212288 4.262639 2.793317 29 C 6.470796 5.547862 4.964240 3.756012 2.422450 30 C 5.105260 4.163277 3.788037 2.476933 1.402735 31 C 8.790282 7.742532 6.616729 5.692504 4.223203 32 H 6.503156 7.734220 9.818963 9.943869 11.277231 33 H 4.633286 5.281580 6.659302 7.251504 8.701135 34 H 3.895389 4.641119 6.314140 6.649528 8.023128 35 H 6.068684 7.174073 9.307153 9.055006 10.111029 36 H 1.084633 2.091339 4.463434 3.867729 4.921081 37 H 4.846297 3.493090 1.082129 2.235250 2.934687 38 H 6.195349 4.838603 2.718429 2.744048 2.167155 39 H 8.150957 6.874994 5.062523 4.654550 3.407393 40 H 6.956526 6.192961 5.910171 4.626229 3.408164 41 H 4.477953 3.774586 4.059449 2.666474 2.149923 42 H 2.689594 3.863098 6.051313 5.862672 7.054614 43 H 2.818436 3.514671 5.215702 5.410820 6.731270 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794432 2.431774 1.402437 0.000000 30 C 2.420155 2.793783 2.410081 1.385866 0.000000 31 C 3.716762 2.450090 1.429886 2.451988 3.717137 32 H 12.419339 13.663386 13.869986 12.863918 11.539165 33 H 9.551070 10.907340 11.468607 10.779673 9.406549 34 H 9.056333 10.337696 10.692776 9.841790 8.489366 35 H 11.396058 12.433662 12.322962 11.150986 9.988685 36 H 6.241481 7.313811 7.305463 6.220517 4.923116 37 H 2.886747 4.217055 5.257667 5.293732 4.304408 38 H 1.085095 2.132134 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398967 3.878361 3.397810 2.148289 1.084661 42 H 8.221080 9.376849 9.518488 8.536606 7.253864 43 H 7.695247 8.957755 9.357604 8.589265 7.265976 31 32 33 34 35 31 C 0.000000 32 H 15.225222 0.000000 33 H 12.889723 4.164132 0.000000 34 H 12.081167 4.926475 3.520023 0.000000 35 H 13.539236 5.492980 6.994109 4.271390 0.000000 36 H 8.622191 6.663962 5.413326 4.527803 5.885470 37 H 6.589099 10.680064 7.286798 7.068961 10.241311 38 H 4.580158 12.426305 9.272104 8.987918 11.688992 39 H 2.670761 14.553757 11.625599 11.168068 13.423880 40 H 2.673341 13.201663 11.413886 10.343854 11.251953 41 H 4.597217 10.785341 8.977129 7.909166 9.085904 42 H 10.842345 4.591298 3.832730 4.506536 6.124048 43 H 10.735053 5.157265 2.778875 4.415366 7.178741 36 37 38 39 40 36 H 0.000000 37 H 5.543115 0.000000 38 H 6.590406 2.228736 0.000000 39 H 8.313138 4.666615 2.457727 0.000000 40 H 6.550990 6.317725 4.964380 4.306771 0.000000 41 H 4.122017 4.785093 4.303574 4.963272 2.484046 42 H 2.690301 7.026038 8.361607 10.291152 8.904178 43 H 3.392192 6.041411 7.610917 9.756572 9.152811 41 42 43 41 H 0.000000 42 H 6.554820 0.000000 43 H 6.793972 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396591 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297775204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849615459 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000020 0.000011 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2065 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2300 377. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 5 cycles NFock= 5 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 0.000000514 -0.000000325 -0.000000038 2 9 -0.000000624 -0.000000029 0.000000389 3 9 -0.000000363 0.000000631 0.000000548 4 8 -0.000000378 0.000000040 -0.000000147 5 1 0.000000581 0.000000102 -0.000000125 6 7 -0.000000301 0.000000642 -0.000000250 7 7 -0.000000511 0.000000624 -0.000000532 8 7 -0.000000303 0.000000873 0.000000066 9 7 0.000000206 -0.000000088 0.000000076 10 7 0.000000782 -0.000000954 0.000000593 11 6 -0.000000796 0.000001266 -0.000000395 12 6 -0.000000334 0.000000640 -0.000000840 13 6 -0.000000274 0.000000489 -0.000000565 14 6 -0.000000144 0.000000418 0.000000342 15 6 -0.000000355 0.000000541 -0.000000013 16 6 -0.000000294 0.000000285 0.000000114 17 6 -0.000000897 -0.000000390 -0.000000157 18 6 -0.000001036 0.000000237 0.000000373 19 6 -0.000000696 0.000000108 0.000000515 20 6 -0.000001338 -0.000000405 -0.000000410 21 6 -0.000000064 0.000000093 -0.000000391 22 6 0.000000241 0.000000059 -0.000000227 23 6 0.000000721 -0.000000113 -0.000000069 24 6 0.000000475 -0.000000371 0.000000147 25 6 0.000000519 -0.000000556 0.000000217 26 6 0.000000953 -0.000000606 -0.000000164 27 6 0.000000893 -0.000000676 0.000000345 28 6 0.000000671 -0.000000721 0.000000429 29 6 0.000000373 -0.000000521 0.000000269 30 6 0.000000395 -0.000000597 0.000000188 31 6 0.000000866 -0.000001070 -0.000000029 32 1 -0.000000903 0.000000978 -0.000000315 33 1 0.000000089 0.000000819 -0.000000387 34 1 -0.000000276 0.000000099 0.000000153 35 1 -0.000001136 -0.000000176 0.000000414 36 1 -0.000000313 0.000000101 0.000000012 37 1 0.000000963 -0.000000299 -0.000000179 38 1 0.000001054 -0.000000399 -0.000000019 39 1 0.000001192 -0.000000709 0.000000035 40 1 0.000000241 -0.000000777 0.000000389 41 1 0.000000101 -0.000000464 0.000000246 42 1 -0.000000401 0.000000517 -0.000000333 43 1 -0.000000092 0.000000683 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001338 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000701 RMS 0.000000099 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 28 DE= -2.96D-11 DEPred=-1.72D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 7.62D-05 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00041 0.00241 0.00560 0.00657 0.01104 Eigenvalues --- 0.01307 0.01387 0.01509 0.01573 0.01796 Eigenvalues --- 0.01825 0.01839 0.01902 0.02019 0.02056 Eigenvalues --- 0.02062 0.02123 0.02128 0.02161 0.02166 Eigenvalues --- 0.02171 0.02195 0.02197 0.02202 0.02247 Eigenvalues --- 0.02288 0.02335 0.02386 0.02456 0.02467 Eigenvalues --- 0.02541 0.03677 0.04647 0.05325 0.05493 Eigenvalues --- 0.05741 0.06337 0.06545 0.07284 0.07561 Eigenvalues --- 0.08077 0.08358 0.09247 0.12746 0.13064 Eigenvalues --- 0.15449 0.15714 0.15880 0.15963 0.15978 Eigenvalues --- 0.16003 0.16005 0.16007 0.16042 0.16174 Eigenvalues --- 0.16202 0.16432 0.19177 0.21315 0.22059 Eigenvalues --- 0.22977 0.23267 0.23388 0.23737 0.23803 Eigenvalues --- 0.23973 0.24381 0.24717 0.24816 0.24977 Eigenvalues --- 0.25118 0.25233 0.25588 0.25881 0.26208 Eigenvalues --- 0.27125 0.29316 0.33320 0.33686 0.34361 Eigenvalues --- 0.34501 0.34903 0.35078 0.35270 0.35304 Eigenvalues --- 0.35327 0.35389 0.35467 0.35586 0.35747 Eigenvalues --- 0.35876 0.36008 0.36320 0.37440 0.40005 Eigenvalues --- 0.40597 0.41182 0.41658 0.41964 0.42348 Eigenvalues --- 0.43762 0.44255 0.44744 0.45237 0.45570 Eigenvalues --- 0.46097 0.46422 0.46584 0.46884 0.48598 Eigenvalues --- 0.49099 0.51438 0.52186 0.52549 0.53097 Eigenvalues --- 0.53803 0.54541 0.54913 0.56690 0.59151 Eigenvalues --- 0.60241 0.66593 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.45284540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.08028274D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 0.00000 0.00000 0.00000 3.36089 R2 3.19270 -0.00000 0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 -0.00000 0.00000 -0.00000 -0.00000 2.54692 R4 2.58989 0.00000 0.00000 0.00000 0.00000 2.58989 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66754 0.00000 0.00000 -0.00000 -0.00000 2.66754 R7 2.56907 0.00000 0.00000 0.00000 0.00000 2.56907 R8 2.49406 -0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R10 2.49472 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 0.00000 0.00000 0.00000 0.00000 2.54515 R12 2.71828 0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 0.00000 0.00000 0.00000 2.53403 R14 2.53265 0.00000 0.00000 0.00000 0.00000 2.53265 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 0.00000 0.00000 0.00000 2.92640 R19 2.05556 -0.00000 0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95524 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.78694 -0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R24 2.63686 -0.00000 0.00000 -0.00000 -0.00000 2.63686 R25 2.62449 -0.00000 0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R29 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 -0.00000 0.00000 -0.00000 -0.00000 2.58400 R31 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R32 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R33 2.64851 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R34 2.04493 -0.00000 0.00000 -0.00000 -0.00000 2.04493 R35 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R36 2.64937 -0.00000 0.00000 0.00000 0.00000 2.64937 R37 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R38 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R39 2.05053 -0.00000 0.00000 -0.00000 -0.00000 2.05053 R40 2.64913 -0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R42 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61891 0.00000 0.00000 -0.00000 -0.00000 2.61891 R45 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R46 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 A1 1.55106 0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A3 1.78699 0.00000 0.00000 0.00000 0.00000 1.78699 A4 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A5 1.91663 -0.00000 0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A7 2.24950 0.00000 0.00000 0.00000 0.00000 2.24950 A8 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A9 2.01153 -0.00000 0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A12 1.92514 0.00000 0.00000 0.00000 0.00000 1.92514 A13 2.21921 0.00000 0.00000 0.00000 0.00000 2.21921 A14 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A15 1.93126 0.00000 0.00000 0.00000 0.00000 1.93126 A16 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A17 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A18 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A19 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A20 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A21 1.82865 -0.00000 0.00000 -0.00000 -0.00000 1.82865 A22 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A23 1.96037 -0.00000 0.00000 0.00000 0.00000 1.96037 A24 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A25 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A26 1.86808 -0.00000 0.00000 -0.00000 -0.00000 1.86808 A27 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A29 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 A30 2.07664 0.00000 0.00000 0.00000 0.00000 2.07665 A31 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A32 2.07211 -0.00000 0.00000 -0.00000 -0.00000 2.07211 A33 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 A34 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A35 2.12301 -0.00000 0.00000 -0.00000 -0.00000 2.12301 A36 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 A37 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A38 2.14777 0.00000 0.00000 0.00000 0.00000 2.14777 A39 2.10301 -0.00000 0.00000 -0.00000 -0.00000 2.10301 A40 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 A41 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A42 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A43 2.22301 -0.00000 0.00000 -0.00000 -0.00000 2.22301 A44 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 A45 2.01250 0.00000 0.00000 0.00000 0.00000 2.01250 A46 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A47 2.19508 0.00000 0.00000 0.00000 0.00000 2.19508 A48 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A49 1.94941 0.00000 0.00000 0.00000 0.00000 1.94941 A50 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A51 2.23134 -0.00000 0.00000 0.00000 0.00000 2.23134 A52 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A53 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 2.18661 -0.00000 0.00000 0.00000 0.00000 2.18661 A55 2.12177 0.00000 0.00000 0.00000 0.00000 2.12178 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A58 2.10454 0.00000 0.00000 0.00000 0.00000 2.10454 A59 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A60 2.07189 -0.00000 0.00000 -0.00000 -0.00000 2.07189 A61 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A62 2.10212 0.00000 0.00000 -0.00000 -0.00000 2.10212 A63 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A64 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A65 2.09113 -0.00000 0.00000 0.00000 0.00000 2.09113 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09311 A67 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.10289 0.00000 0.00000 -0.00000 -0.00000 2.10289 A70 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A72 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A73 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D1 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D2 3.07850 0.00000 0.00000 0.00000 0.00000 3.07850 D3 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D4 3.12524 -0.00000 0.00000 0.00000 0.00000 3.12524 D5 -2.87945 0.00000 0.00000 0.00001 0.00001 -2.87945 D6 -0.81727 0.00000 0.00000 0.00001 0.00001 -0.81726 D7 1.28416 0.00000 0.00000 0.00001 0.00001 1.28417 D8 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D9 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D10 -0.01150 -0.00000 0.00000 -0.00000 -0.00000 -0.01150 D11 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D12 -0.01221 0.00000 0.00000 -0.00000 -0.00000 -0.01221 D13 -3.02547 0.00000 0.00000 0.00000 0.00000 -3.02547 D14 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01573 0.00000 0.00000 0.00000 0.00000 0.01573 D17 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12537 D18 3.01563 0.00000 0.00000 -0.00000 -0.00000 3.01563 D19 -0.12546 -0.00000 0.00000 -0.00000 -0.00000 -0.12547 D20 1.74802 0.00000 0.00000 -0.00000 -0.00000 1.74802 D21 -0.36167 -0.00000 0.00000 -0.00000 -0.00000 -0.36167 D22 -2.45015 0.00000 0.00000 -0.00000 -0.00000 -2.45015 D23 -1.23827 0.00000 0.00000 0.00000 0.00000 -1.23827 D24 2.93523 -0.00000 0.00000 -0.00000 -0.00000 2.93523 D25 0.84675 0.00000 0.00000 -0.00000 -0.00000 0.84675 D26 0.01238 -0.00000 0.00000 -0.00000 -0.00000 0.01238 D27 -3.07587 -0.00000 0.00000 -0.00000 -0.00000 -3.07587 D28 -0.01271 -0.00000 0.00000 0.00000 0.00000 -0.01271 D29 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D30 1.20775 0.00000 0.00000 -0.00000 -0.00000 1.20775 D31 -0.88626 0.00000 0.00000 -0.00000 -0.00000 -0.88626 D32 -2.94876 0.00000 0.00000 -0.00000 -0.00000 -2.94876 D33 -2.99449 -0.00000 0.00000 -0.00000 -0.00000 -2.99449 D34 1.19469 0.00000 0.00000 -0.00000 -0.00000 1.19468 D35 -0.86781 0.00000 0.00000 -0.00000 -0.00000 -0.86781 D36 -0.89436 -0.00000 0.00000 -0.00000 -0.00000 -0.89436 D37 -2.98836 -0.00000 0.00000 -0.00000 -0.00000 -2.98837 D38 1.23232 -0.00000 0.00000 -0.00000 -0.00000 1.23232 D39 -0.08456 0.00000 0.00000 0.00000 0.00000 -0.08455 D40 -3.11788 0.00000 0.00000 0.00000 0.00000 -3.11788 D41 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 D42 -1.10201 -0.00000 0.00000 0.00000 0.00000 -1.10201 D43 -2.23899 0.00000 0.00000 0.00000 0.00000 -2.23899 D44 1.01087 0.00000 0.00000 0.00000 0.00000 1.01087 D45 0.13166 -0.00000 0.00000 -0.00001 -0.00001 0.13166 D46 -3.01004 0.00000 0.00000 -0.00001 -0.00001 -3.01005 D47 -1.91721 -0.00000 0.00000 -0.00001 -0.00001 -1.91722 D48 1.22427 -0.00000 0.00000 -0.00001 -0.00001 1.22426 D49 2.28130 -0.00000 0.00000 -0.00001 -0.00001 2.28129 D50 -0.86040 0.00000 0.00000 -0.00001 -0.00001 -0.86041 D51 -3.06318 -0.00000 0.00000 0.00000 0.00000 -3.06318 D52 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D53 -0.02663 0.00000 0.00000 0.00000 0.00000 -0.02663 D54 3.04547 0.00000 0.00000 0.00000 0.00000 3.04547 D55 0.02431 -0.00000 0.00000 -0.00000 -0.00000 0.02431 D56 3.11085 -0.00000 0.00000 -0.00000 -0.00000 3.11084 D57 -3.00990 -0.00000 0.00000 -0.00000 -0.00000 -3.00990 D58 0.07664 -0.00000 0.00000 -0.00000 -0.00000 0.07664 D59 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D60 -0.05553 -0.00000 0.00000 0.00000 0.00000 -0.05553 D61 0.06324 -0.00000 0.00000 0.00000 0.00000 0.06324 D62 -3.13006 -0.00000 0.00000 -0.00000 -0.00000 -3.13006 D63 -3.10532 -0.00000 0.00000 -0.00000 -0.00000 -3.10532 D64 0.08934 -0.00000 0.00000 -0.00000 -0.00000 0.08933 D65 0.08866 -0.00000 0.00000 -0.00000 -0.00000 0.08866 D66 -2.99987 -0.00000 0.00000 -0.00000 -0.00000 -2.99987 D67 -0.03864 -0.00000 0.00000 -0.00000 -0.00000 -0.03864 D68 3.04733 -0.00000 0.00000 -0.00000 -0.00000 3.04733 D69 3.04166 0.00000 0.00000 0.00000 0.00000 3.04166 D70 -0.04356 0.00000 0.00000 0.00000 0.00000 -0.04356 D71 0.07045 -0.00000 0.00000 -0.00000 -0.00000 0.07045 D72 -3.13179 -0.00000 0.00000 0.00000 0.00000 -3.13179 D73 -3.07103 -0.00000 0.00000 -0.00000 -0.00000 -3.07103 D74 0.00991 -0.00000 0.00000 -0.00000 -0.00000 0.00991 D75 0.00726 0.00000 0.00000 -0.00000 -0.00000 0.00726 D76 3.13364 0.00000 0.00000 0.00000 0.00000 3.13365 D77 -3.11656 0.00000 0.00000 -0.00001 -0.00001 -3.11657 D78 0.00981 0.00000 0.00000 -0.00000 -0.00000 0.00981 D79 -2.98826 -0.00000 0.00000 -0.00006 -0.00006 -2.98832 D80 0.15108 -0.00000 0.00000 -0.00006 -0.00006 0.15103 D81 0.16932 -0.00000 0.00000 -0.00006 -0.00006 0.16926 D82 -2.97452 -0.00000 0.00000 -0.00006 -0.00006 -2.97458 D83 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13870 D84 0.01558 -0.00000 0.00000 -0.00001 -0.00001 0.01557 D85 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D86 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D89 -0.00480 -0.00000 0.00000 0.00000 0.00000 -0.00480 D90 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D91 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D93 3.12723 -0.00000 0.00000 0.00000 0.00000 3.12723 D94 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01000 D95 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D96 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D97 3.13558 -0.00000 0.00000 0.00000 0.00000 3.13558 D98 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D99 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D103 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D104 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D105 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D106 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.899667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183768 5.328637 7.763335 2 9 0 -0.089061 7.404437 1.280559 3 9 0 2.988079 10.137065 4.855071 4 8 0 2.691309 5.904017 5.077231 5 1 0 1.741233 5.732899 5.023018 6 7 0 4.833623 6.200563 1.547253 7 7 0 4.813873 8.211981 2.584607 8 7 0 4.680242 7.210783 3.482535 9 7 0 1.873321 7.710289 8.780515 10 7 0 -0.074323 9.164258 15.980663 11 6 0 4.905561 7.554196 1.443687 12 6 0 4.682601 6.023649 2.846393 13 6 0 4.404230 7.493595 4.865641 14 6 0 2.899385 7.296868 5.173622 15 6 0 2.052567 8.086668 4.122557 16 6 0 1.301502 7.383949 3.176865 17 6 0 0.628670 8.092870 2.190182 18 6 0 0.631657 9.491719 2.160088 19 6 0 1.411706 10.164973 3.078562 20 6 0 2.124711 9.476429 4.020528 21 6 0 2.541068 7.826079 6.502735 22 6 0 2.189545 7.101982 7.628074 23 6 0 1.761170 5.487638 9.391389 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310758 11.107974 26 6 0 1.207611 6.438965 12.203639 27 6 0 0.858973 6.911605 13.459813 28 6 0 0.577673 8.273783 13.634584 29 6 0 0.649908 9.155631 12.546487 30 6 0 0.998942 8.672482 11.295341 31 6 0 0.218190 8.765157 14.928376 32 1 0 5.036830 8.070304 0.502522 33 1 0 4.572725 5.084885 3.368158 34 1 0 1.276771 6.301071 3.148643 35 1 0 -0.018981 9.998642 1.447537 36 1 0 2.549468 8.903365 6.628485 37 1 0 1.601580 4.610550 10.004782 38 1 0 1.435396 5.384342 12.088246 39 1 0 0.806829 6.235364 14.306597 40 1 0 0.431317 10.208919 12.688536 41 1 0 1.057654 9.344150 10.445690 42 1 0 4.701120 8.521994 5.059197 43 1 0 4.975485 6.815773 5.504500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176426 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249250 0.000000 5 H 2.805103 4.488877 4.580339 0.966884 0.000000 6 N 6.813345 5.074767 5.462942 4.139830 4.675739 7 N 6.484624 5.137260 3.492059 4.005640 4.640347 8 N 5.300953 5.256658 3.648341 2.864707 3.632493 9 N 2.608314 7.758468 4.747740 4.200719 4.248093 10 N 9.345343 14.805075 11.580305 11.711649 11.624992 11 C 7.231820 4.999529 4.688868 4.563841 5.112896 12 C 5.559094 5.208375 4.881227 2.992690 3.670679 13 C 4.244305 5.748950 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859381 1.411603 1.951922 15 C 4.569378 3.623391 2.369786 2.466447 2.539289 16 C 5.102784 2.351609 3.638758 2.780854 2.515474 17 C 6.412437 1.347773 4.104531 4.169006 3.851262 18 C 7.150991 2.376921 3.637599 5.061965 4.853478 19 C 6.777413 3.620176 2.375230 4.877275 4.851060 20 C 5.587153 4.086731 1.370513 3.768260 3.894362 21 C 2.820282 5.862294 2.873199 2.397699 2.685274 22 C 1.778506 6.750886 4.187951 2.862462 2.976858 23 C 1.689506 8.537157 6.610648 4.432888 4.375296 24 C 2.563044 8.679901 6.070797 4.894353 4.870594 25 C 3.991810 9.922583 7.071687 6.351711 6.303194 26 C 4.679958 11.042064 8.417094 7.298851 7.234956 27 C 6.058938 12.226033 9.432829 8.639466 8.564299 28 C 6.762026 12.402509 9.293101 9.127516 9.053675 29 C 6.314836 11.425143 8.098651 8.398220 8.337185 30 C 5.006014 10.153204 6.897735 7.013800 6.966647 31 C 8.186023 13.718924 10.536882 10.552133 10.470451 32 H 8.268985 5.227187 5.235796 5.578731 6.062946 33 H 5.008404 5.609870 5.499685 2.670512 3.343028 34 H 4.802463 2.563719 4.533797 2.424462 2.012915 35 H 8.157841 2.600518 4.546742 6.106252 5.837721 36 H 3.768329 6.148897 2.204403 3.379733 3.644533 37 H 2.424598 9.315371 7.680122 5.209734 5.108536 38 H 4.389535 11.100038 8.793067 7.141548 7.080428 39 H 6.747769 13.109043 10.455260 9.425617 9.344004 40 H 7.151633 11.759161 8.240472 9.031707 8.972781 41 H 4.958579 9.438065 5.967435 6.582074 6.550861 42 H 4.883334 6.202650 2.363182 3.300525 4.067098 43 H 3.886849 6.621014 3.924604 2.496262 3.444536 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960072 6.876613 6.016385 0.000000 10 N 15.530446 14.291802 13.513887 7.599308 0.000000 11 C 1.359494 1.320146 2.079808 7.940269 15.450411 12 C 1.319800 2.207841 1.346837 6.778688 14.317849 13 C 3.587201 2.426314 1.438453 4.666764 12.099267 14 C 4.253671 3.347491 2.457364 3.772717 11.363196 15 C 4.233658 3.163195 2.842793 4.676576 12.095435 16 C 4.065946 3.656933 3.396955 5.642195 12.999986 17 C 4.655729 4.205435 4.343212 6.717739 13.849890 18 C 5.372503 4.394187 4.831415 6.967444 13.842469 19 C 5.456278 3.953848 4.424224 6.225017 13.025895 20 C 4.917987 3.300347 3.457359 5.083298 12.164622 21 C 5.696922 4.546019 3.751834 2.376462 9.922807 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454508 7.941872 6.812104 2.307797 7.765636 24 C 8.839936 7.971481 6.990238 1.340223 6.855317 25 C 10.260475 9.271320 8.350314 2.435212 5.386024 26 C 11.258924 10.424705 9.418732 3.711767 4.830786 27 C 12.578255 11.644840 10.688202 4.854135 3.507161 28 C 12.981330 11.834323 11.001142 5.055514 2.592707 29 C 12.133386 10.838271 10.108474 4.215246 3.509722 30 C 10.762917 9.520643 8.759478 2.831025 4.831769 31 C 14.385195 13.183130 12.382780 6.453557 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336875 33 H 2.151395 3.232775 2.131686 6.593416 14.046766 34 H 3.902018 4.059656 3.538738 5.836073 13.216808 35 H 6.163045 5.276512 5.830616 7.911380 14.557164 36 H 6.192045 4.685988 4.159570 2.551830 9.716768 37 H 9.192609 8.851448 7.666751 3.343808 7.697795 38 H 11.105256 10.475151 9.376735 4.067296 5.631867 39 H 13.379729 12.544659 11.537551 5.818109 3.486739 40 H 12.632317 11.193031 10.573204 4.857485 3.490714 41 H 10.164756 8.785648 8.133875 2.471361 5.652403 42 H 4.211929 2.496480 2.050748 4.743787 11.937160 43 H 4.007295 3.240569 2.081236 4.599549 11.864482 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243038 3.196395 1.548584 0.000000 15 C 3.949613 3.577949 2.536578 1.563849 0.000000 16 C 4.002765 3.659434 3.534248 2.558877 1.397228 17 C 4.374839 4.598548 4.666055 3.832843 2.400332 18 C 4.746944 5.376678 5.054189 4.363639 2.800792 19 C 4.657896 5.282350 4.391482 3.850778 2.412464 20 C 4.250672 4.454558 3.137205 2.584615 1.395367 21 C 5.590949 4.604754 2.502398 1.474787 2.443725 22 C 6.769629 5.499328 3.562194 2.562457 3.643764 23 C 8.793397 7.187423 5.611776 4.728468 5.882216 24 C 8.968999 7.601939 5.664440 4.784629 5.796374 25 C 10.325297 9.027561 6.983483 6.151692 7.070852 26 C 11.432197 9.990300 8.073217 7.281430 8.290522 27 C 12.695474 11.316063 9.314899 8.542403 9.486295 28 C 12.956326 11.760043 9.599250 8.827943 9.627512 29 C 11.997806 10.961923 8.709345 7.929330 8.606552 30 C 10.656796 9.590119 7.370672 6.555870 7.273385 31 C 14.327411 13.168946 10.972622 10.222519 10.981394 32 H 1.081384 3.131774 4.446300 5.194811 4.691561 33 H 3.148311 1.079625 2.841255 3.309477 3.991368 34 H 4.200632 3.430451 3.761807 2.779393 2.176861 35 H 5.497859 6.313655 6.125643 5.449785 3.886218 36 H 5.852654 5.210301 2.921508 2.195427 2.682085 37 H 9.637100 7.920359 6.525149 5.678090 6.847435 38 H 11.404251 9.816563 8.088816 7.322093 8.434196 39 H 13.564415 12.099699 10.181163 9.429571 10.425635 40 H 12.390038 11.509027 9.184482 8.428839 8.972648 41 H 9.952205 9.050706 6.764693 5.947944 6.523276 42 H 3.748378 3.337449 1.087755 2.181805 2.842821 43 H 4.127996 2.789045 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576788 4.725099 5.027802 4.297773 3.009712 22 C 4.547679 5.743593 6.167392 5.539405 4.319328 23 C 6.513648 7.741265 8.342673 7.864565 6.699909 24 C 6.621711 7.747286 8.121183 7.475923 6.343604 25 C 7.931479 8.975593 9.232548 8.522658 7.459072 26 C 9.076588 10.165623 10.513037 9.858592 8.776706 27 C 10.303298 11.333711 11.592775 10.893130 9.863088 28 C 10.520438 11.445946 11.539079 10.756478 9.811716 29 C 9.557889 10.410714 10.391851 9.552001 8.658518 30 C 8.225661 9.131099 9.179264 8.361421 7.405173 31 C 11.881890 12.762525 12.795625 11.991750 11.096030 32 H 4.644984 4.720231 4.916655 4.915806 4.778493 33 H 4.002898 5.098154 6.034205 5.990259 5.069914 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401599 2.145447 1.089969 2.175954 3.389455 36 H 3.972370 4.903560 4.898033 3.935494 2.703750 37 H 7.375788 8.610522 9.290091 8.880327 7.730572 38 H 9.133951 10.293619 10.774268 10.199481 9.072398 39 H 11.199771 12.259265 12.576654 11.911191 10.864830 40 H 9.960400 10.711305 10.554750 9.659954 8.862195 41 H 7.532441 8.360810 8.297859 7.421165 6.514508 42 H 4.049162 5.000024 5.089767 4.176427 2.937289 43 H 4.386212 5.613420 6.100379 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802846 3.603182 2.550137 1.469543 0.000000 26 C 6.016851 4.726477 3.019966 2.506454 1.401984 27 C 7.215721 5.984634 4.403829 3.776027 2.422116 28 C 7.410710 6.328461 5.212290 4.262640 2.793318 29 C 6.470791 5.547860 4.964244 3.756012 2.422450 30 C 5.105254 4.163274 3.788041 2.476933 1.402736 31 C 8.790281 7.742532 6.616732 5.692505 4.223203 32 H 6.503156 7.734221 9.818966 9.943872 11.277234 33 H 4.633287 5.281582 6.659307 7.251509 8.701139 34 H 3.895385 4.641111 6.314127 6.649518 8.023118 35 H 6.068684 7.174069 9.307143 9.054998 10.111023 36 H 1.084633 2.091340 4.463434 3.867730 4.921082 37 H 4.846297 3.493090 1.082129 2.235250 2.934689 38 H 6.195362 4.838612 2.718425 2.744052 2.167156 39 H 8.150964 6.874998 5.062522 4.654552 3.407393 40 H 6.956516 6.192956 5.910176 4.626228 3.408165 41 H 4.477940 3.774580 4.059454 2.666473 2.149922 42 H 2.689596 3.863104 6.051323 5.862681 7.054623 43 H 2.818436 3.514676 5.215715 5.410830 6.731278 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794432 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419353 13.663399 13.869987 12.863908 11.539155 33 H 9.551086 10.907353 11.468610 10.779666 9.406541 34 H 9.056310 10.337675 10.692768 9.841795 8.489373 35 H 11.396033 12.433639 12.322957 11.150999 9.988699 36 H 6.241489 7.313817 7.305462 6.220508 4.923107 37 H 2.886742 4.217054 5.257672 5.293741 4.304416 38 H 1.085095 2.132133 3.387583 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148288 1.084661 42 H 8.221111 9.376875 9.518492 8.536588 7.253844 43 H 7.695279 8.957782 9.357607 8.589246 7.265955 31 32 33 34 35 31 C 0.000000 32 H 15.225222 0.000000 33 H 12.889725 4.164132 0.000000 34 H 12.081159 4.926478 3.520029 0.000000 35 H 13.539231 5.492975 6.994109 4.271390 0.000000 36 H 8.622189 6.663962 5.413325 4.527801 5.885473 37 H 6.589104 10.680066 7.286802 7.068947 10.241299 38 H 4.580157 12.426332 9.272133 8.987883 11.688955 39 H 2.670760 14.553777 11.625619 11.168039 13.423847 40 H 2.673341 13.201643 11.413871 10.343869 11.251980 41 H 4.597217 10.785320 8.977111 7.909187 9.085938 42 H 10.842347 4.591297 3.832729 4.506536 6.124046 43 H 10.735055 5.157266 2.778875 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590422 2.228719 0.000000 39 H 8.313148 4.666611 2.457726 0.000000 40 H 6.550974 6.317736 4.964380 4.306771 0.000000 41 H 4.121997 4.785104 4.303575 4.963271 2.484046 42 H 2.690300 7.026048 8.361659 10.291190 8.904143 43 H 3.392188 6.041423 7.610975 9.756612 9.152775 41 42 43 41 H 0.000000 42 H 6.554777 0.000000 43 H 6.793928 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396589 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297358646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849199145 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000052 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3345 236. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2699 1720. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 -0.000000119 -0.000000041 2 9 -0.000000603 -0.000000031 0.000000314 3 9 -0.000000675 0.000000355 0.000000168 4 8 0.000000055 0.000000155 -0.000000186 5 1 0.000000145 0.000000070 -0.000000109 6 7 -0.000000356 0.000000781 -0.000000440 7 7 -0.000000544 0.000000733 -0.000000398 8 7 -0.000000384 0.000000700 -0.000000269 9 7 0.000000248 -0.000000150 -0.000000009 10 7 0.000000826 -0.000001029 0.000000403 11 6 -0.000000778 0.000001110 -0.000000286 12 6 -0.000000219 0.000000754 -0.000000472 13 6 -0.000000311 0.000000481 -0.000000333 14 6 -0.000000229 0.000000511 0.000000035 15 6 -0.000000380 0.000000027 0.000000066 16 6 -0.000000340 0.000000207 0.000000105 17 6 -0.000000798 -0.000000063 0.000000107 18 6 -0.000000930 0.000000031 0.000000376 19 6 -0.000000951 0.000000066 0.000000314 20 6 -0.000000838 0.000000156 -0.000000036 21 6 -0.000000072 -0.000000066 -0.000000220 22 6 0.000000199 0.000000062 -0.000000028 23 6 0.000000716 -0.000000163 -0.000000202 24 6 0.000000463 -0.000000373 0.000000193 25 6 0.000000581 -0.000000435 0.000000094 26 6 0.000000920 -0.000000548 -0.000000065 27 6 0.000000929 -0.000000576 0.000000213 28 6 0.000000729 -0.000000819 0.000000220 29 6 0.000000369 -0.000000633 0.000000336 30 6 0.000000362 -0.000000603 0.000000176 31 6 0.000000779 -0.000000918 0.000000309 32 1 -0.000000894 0.000000964 -0.000000352 33 1 0.000000037 0.000000718 -0.000000413 34 1 -0.000000276 0.000000067 0.000000066 35 1 -0.000001178 -0.000000083 0.000000426 36 1 -0.000000298 0.000000125 0.000000042 37 1 0.000000962 -0.000000340 -0.000000115 38 1 0.000001082 -0.000000484 -0.000000053 39 1 0.000001197 -0.000000747 0.000000073 40 1 0.000000215 -0.000000734 0.000000390 41 1 0.000000093 -0.000000442 0.000000245 42 1 -0.000000403 0.000000624 -0.000000274 43 1 0.000000010 0.000000659 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 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 29 DE= 2.59D-11 DEPred=-6.90D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 1.22D-04 DXMaxT set to 1.95D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00039 0.00237 0.00562 0.00663 0.01099 Eigenvalues --- 0.01309 0.01389 0.01508 0.01572 0.01796 Eigenvalues --- 0.01825 0.01839 0.01904 0.02019 0.02055 Eigenvalues --- 0.02062 0.02123 0.02128 0.02156 0.02166 Eigenvalues --- 0.02169 0.02181 0.02196 0.02200 0.02234 Eigenvalues --- 0.02287 0.02337 0.02381 0.02456 0.02464 Eigenvalues --- 0.02541 0.03683 0.04647 0.05336 0.05489 Eigenvalues --- 0.05740 0.06359 0.06554 0.07287 0.07533 Eigenvalues --- 0.08058 0.08358 0.09258 0.12665 0.13050 Eigenvalues --- 0.15300 0.15691 0.15877 0.15946 0.15972 Eigenvalues --- 0.16000 0.16003 0.16007 0.16043 0.16171 Eigenvalues --- 0.16194 0.16432 0.19207 0.21300 0.22053 Eigenvalues --- 0.22976 0.23268 0.23429 0.23618 0.23742 Eigenvalues --- 0.23977 0.24342 0.24666 0.24825 0.24968 Eigenvalues --- 0.25141 0.25251 0.25564 0.25868 0.26011 Eigenvalues --- 0.27096 0.29277 0.33332 0.33521 0.34369 Eigenvalues --- 0.34505 0.34907 0.35068 0.35268 0.35300 Eigenvalues --- 0.35314 0.35390 0.35451 0.35593 0.35750 Eigenvalues --- 0.35872 0.35985 0.36350 0.37350 0.39893 Eigenvalues --- 0.40543 0.41137 0.41700 0.41983 0.42349 Eigenvalues --- 0.43572 0.43859 0.44745 0.45143 0.45482 Eigenvalues --- 0.45917 0.46437 0.46594 0.46850 0.48578 Eigenvalues --- 0.49120 0.51417 0.52175 0.52453 0.52998 Eigenvalues --- 0.53737 0.54254 0.55138 0.56823 0.58012 Eigenvalues --- 0.60276 0.66485 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.87482572D-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: 0.30881 0.69119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 -0.00000 0.00000 0.00000 3.36089 R2 3.19270 -0.00000 0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 -0.00000 0.00000 -0.00000 -0.00000 2.54692 R4 2.58989 0.00000 -0.00000 0.00000 0.00000 2.58989 R5 1.82715 -0.00000 0.00000 -0.00000 0.00000 1.82715 R6 2.66754 0.00000 0.00000 0.00000 0.00000 2.66754 R7 2.56907 0.00000 -0.00000 0.00000 0.00000 2.56907 R8 2.49406 0.00000 0.00000 -0.00000 0.00000 2.49406 R9 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 -0.00000 -0.00000 0.00000 -0.00000 2.54515 R12 2.71828 0.00000 0.00000 -0.00000 0.00000 2.71828 R13 2.53403 0.00000 -0.00000 0.00000 0.00000 2.53403 R14 2.53265 0.00000 -0.00000 0.00000 -0.00000 2.53265 R15 2.19741 0.00000 -0.00000 0.00000 0.00000 2.19741 R16 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R17 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R18 2.92640 0.00000 -0.00000 0.00000 0.00000 2.92640 R19 2.05556 0.00000 0.00000 -0.00000 0.00000 2.05556 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95525 -0.00000 -0.00000 0.00000 -0.00000 2.95524 R22 2.78694 -0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R24 2.63686 -0.00000 0.00000 -0.00000 0.00000 2.63686 R25 2.62449 0.00000 0.00000 0.00000 0.00000 2.62449 R26 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R27 2.64406 -0.00000 -0.00000 0.00000 -0.00000 2.64406 R28 2.60847 0.00000 -0.00000 0.00000 0.00000 2.60847 R29 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R30 2.58400 -0.00000 0.00000 -0.00000 -0.00000 2.58400 R31 2.61457 0.00000 -0.00000 0.00000 -0.00000 2.61457 R32 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R33 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R34 2.04493 0.00000 0.00000 -0.00000 0.00000 2.04493 R35 2.77703 -0.00000 -0.00000 0.00000 -0.00000 2.77703 R36 2.64937 -0.00000 -0.00000 -0.00000 -0.00000 2.64937 R37 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R38 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R39 2.05053 0.00000 0.00000 -0.00000 0.00000 2.05053 R40 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R41 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R42 2.65022 -0.00000 -0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 0.00000 -0.00000 0.00000 2.70209 R44 2.61891 0.00000 0.00000 -0.00000 0.00000 2.61891 R45 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R46 2.04971 0.00000 0.00000 -0.00000 0.00000 2.04971 A1 1.55106 0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.90001 -0.00000 -0.00000 0.00000 -0.00000 1.90001 A3 1.78699 -0.00000 -0.00000 -0.00000 -0.00000 1.78699 A4 1.78436 0.00000 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A23 1.96037 0.00000 -0.00000 -0.00000 -0.00000 1.96037 A24 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A25 1.94953 0.00000 -0.00000 0.00000 -0.00000 1.94953 A26 1.86808 0.00000 0.00000 0.00000 0.00000 1.86808 A27 2.08515 0.00000 0.00000 -0.00000 0.00000 2.08515 A28 2.12252 0.00000 -0.00000 0.00000 -0.00000 2.12252 A29 2.07056 -0.00000 -0.00000 -0.00000 -0.00000 2.07056 A30 2.07665 0.00000 -0.00000 0.00000 0.00000 2.07665 A31 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A32 2.07211 -0.00000 0.00000 0.00000 0.00000 2.07211 A33 2.06774 0.00000 -0.00000 0.00000 -0.00000 2.06774 A34 2.09127 0.00000 -0.00000 0.00000 0.00000 2.09127 A35 2.12301 -0.00000 0.00000 -0.00000 -0.00000 2.12301 A36 2.06522 0.00000 -0.00000 0.00000 -0.00000 2.06522 A37 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A38 2.14777 0.00000 -0.00000 0.00000 0.00000 2.14777 A39 2.10301 0.00000 0.00000 -0.00000 0.00000 2.10301 A40 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 A41 2.10045 0.00000 0.00000 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A60 2.07189 0.00000 0.00000 -0.00000 0.00000 2.07189 A61 2.08815 0.00000 -0.00000 0.00000 -0.00000 2.08815 A62 2.10212 -0.00000 0.00000 -0.00000 0.00000 2.10212 A63 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A65 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A66 2.09311 0.00000 -0.00000 0.00000 -0.00000 2.09310 A67 2.08771 -0.00000 -0.00000 -0.00000 -0.00000 2.08771 A68 2.09259 0.00000 -0.00000 0.00000 -0.00000 2.09259 A69 2.10289 0.00000 0.00000 0.00000 0.00000 2.10289 A70 2.10511 0.00000 -0.00000 0.00000 -0.00000 2.10511 A71 2.07797 -0.00000 0.00000 -0.00000 0.00000 2.07797 A72 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A73 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A74 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D1 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 D2 3.07850 -0.00000 -0.00000 0.00000 -0.00000 3.07850 D3 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D4 3.12524 -0.00000 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0.00000 -2.45015 D23 -1.23827 0.00000 -0.00000 0.00000 0.00000 -1.23827 D24 2.93523 0.00000 0.00000 0.00000 0.00000 2.93523 D25 0.84675 0.00000 0.00000 0.00000 0.00000 0.84675 D26 0.01238 0.00000 0.00000 0.00000 0.00000 0.01238 D27 -3.07587 0.00000 0.00000 -0.00000 0.00000 -3.07587 D28 -0.01271 0.00000 -0.00000 -0.00000 -0.00000 -0.01271 D29 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13995 D30 1.20775 -0.00000 0.00000 -0.00000 0.00000 1.20775 D31 -0.88626 0.00000 0.00000 -0.00000 0.00000 -0.88626 D32 -2.94876 0.00000 0.00000 -0.00000 -0.00000 -2.94876 D33 -2.99449 -0.00000 0.00000 -0.00000 0.00000 -2.99449 D34 1.19468 0.00000 0.00000 -0.00000 0.00000 1.19468 D35 -0.86781 -0.00000 0.00000 -0.00000 -0.00000 -0.86781 D36 -0.89436 -0.00000 0.00000 -0.00000 0.00000 -0.89436 D37 -2.98837 0.00000 0.00000 -0.00000 0.00000 -2.98836 D38 1.23232 -0.00000 0.00000 -0.00000 -0.00000 1.23232 D39 -0.08455 0.00000 -0.00000 0.00000 -0.00000 -0.08455 D40 -3.11788 0.00000 -0.00000 0.00000 -0.00000 -3.11788 D41 1.93132 -0.00000 -0.00000 -0.00000 -0.00000 1.93132 D42 -1.10201 -0.00000 -0.00000 -0.00000 -0.00000 -1.10201 D43 -2.23899 0.00000 -0.00000 0.00000 -0.00000 -2.23899 D44 1.01087 0.00000 -0.00000 0.00000 -0.00000 1.01087 D45 0.13166 0.00000 0.00000 0.00000 0.00001 0.13166 D46 -3.01005 0.00000 0.00000 0.00000 0.00000 -3.01004 D47 -1.91722 0.00000 0.00001 0.00000 0.00001 -1.91721 D48 1.22426 0.00000 0.00000 0.00000 0.00000 1.22427 D49 2.28129 0.00000 0.00000 0.00000 0.00001 2.28130 D50 -0.86041 0.00000 0.00000 0.00000 0.00000 -0.86040 D51 -3.06318 -0.00000 -0.00000 0.00000 -0.00000 -3.06318 D52 0.00892 0.00000 -0.00000 0.00000 0.00000 0.00892 D53 -0.02663 0.00000 -0.00000 0.00000 -0.00000 -0.02663 D54 3.04547 0.00000 -0.00000 0.00000 0.00000 3.04547 D55 0.02431 -0.00000 0.00000 -0.00000 -0.00000 0.02431 D56 3.11084 0.00000 0.00000 -0.00000 0.00000 3.11084 D57 -3.00990 -0.00000 0.00000 -0.00000 -0.00000 -3.00990 D58 0.07664 0.00000 0.00000 -0.00000 0.00000 0.07664 D59 3.13776 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0.00000 0.00000 0.00000 -3.11657 D78 0.00981 0.00000 0.00000 0.00000 0.00000 0.00981 D79 -2.98832 0.00000 0.00004 0.00000 0.00004 -2.98828 D80 0.15103 0.00000 0.00004 -0.00000 0.00004 0.15107 D81 0.16926 0.00000 0.00004 0.00000 0.00004 0.16930 D82 -2.97458 0.00000 0.00004 -0.00000 0.00004 -2.97454 D83 -3.13870 -0.00000 0.00000 -0.00000 0.00000 -3.13870 D84 0.01557 0.00000 0.00000 -0.00000 0.00000 0.01557 D85 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12377 0.00000 0.00000 0.00000 0.00000 -3.12377 D87 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D88 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D89 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D90 3.13874 0.00000 -0.00000 -0.00000 -0.00000 3.13874 D91 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13917 0.00000 0.00000 -0.00000 0.00000 -3.13917 D93 3.12723 0.00000 -0.00000 -0.00000 -0.00000 3.12723 D94 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01001 D95 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D97 3.13558 -0.00000 -0.00000 -0.00000 -0.00000 3.13558 D98 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D99 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 -0.00000 -0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D102 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D103 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D104 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13871 D106 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.520401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183758 5.328637 7.763334 2 9 0 -0.089055 7.404458 1.280550 3 9 0 2.988092 10.137063 4.855073 4 8 0 2.691293 5.904017 5.077228 5 1 0 1.741216 5.732906 5.023017 6 7 0 4.833616 6.200552 1.547254 7 7 0 4.813881 8.211970 2.584612 8 7 0 4.680239 7.210771 3.482538 9 7 0 1.873320 7.710290 8.780515 10 7 0 -0.074324 9.164253 15.980665 11 6 0 4.905566 7.554186 1.443691 12 6 0 4.682589 6.023638 2.846394 13 6 0 4.404226 7.493584 4.865644 14 6 0 2.899379 7.296867 5.173622 15 6 0 2.052570 8.086673 4.122555 16 6 0 1.301503 7.383960 3.176860 17 6 0 0.628678 8.092886 2.190175 18 6 0 0.631674 9.491735 2.160083 19 6 0 1.411724 10.164983 3.078560 20 6 0 2.124722 9.476434 4.020527 21 6 0 2.541064 7.826078 6.502735 22 6 0 2.189540 7.101983 7.628073 23 6 0 1.761164 5.487639 9.391390 24 6 0 1.642359 6.832721 9.766784 25 6 0 1.278710 7.310759 11.107975 26 6 0 1.207659 6.438973 12.203648 27 6 0 0.859021 6.911611 13.459823 28 6 0 0.577674 8.273781 13.634586 29 6 0 0.649862 9.155622 12.546480 30 6 0 0.998897 8.672475 11.295333 31 6 0 0.218190 8.765153 14.928378 32 1 0 5.036842 8.070294 0.502527 33 1 0 4.572704 5.084874 3.368157 34 1 0 1.276764 6.301082 3.148638 35 1 0 -0.018959 9.998663 1.447530 36 1 0 2.549467 8.903364 6.628485 37 1 0 1.601569 4.610552 10.004782 38 1 0 1.435484 5.384358 12.088261 39 1 0 0.806914 6.235376 14.306614 40 1 0 0.431235 10.208904 12.688523 41 1 0 1.057574 9.344137 10.445676 42 1 0 4.701122 8.521980 5.059201 43 1 0 4.975475 6.815757 5.504503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176434 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249249 0.000000 5 H 2.805105 4.488879 4.580339 0.966884 0.000000 6 N 6.813342 5.074762 5.462943 4.139831 4.675741 7 N 6.484622 5.137260 3.492060 4.005641 4.640350 8 N 5.300949 5.256656 3.648341 2.864707 3.632494 9 N 2.608314 7.758475 4.747740 4.200718 4.248093 10 N 9.345342 14.805083 11.580309 11.711649 11.624990 11 C 7.231818 4.999527 4.688869 4.563842 5.112900 12 C 5.559091 5.208370 4.881227 2.992690 3.670680 13 C 4.244300 5.748949 2.998922 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569382 3.623391 2.369786 2.466446 2.539290 16 C 5.102791 2.351609 3.638758 2.780854 2.515476 17 C 6.412445 1.347773 4.104531 4.169005 3.851264 18 C 7.150998 2.376921 3.637600 5.061965 4.853480 19 C 6.777418 3.620176 2.375230 4.877275 4.851060 20 C 5.587156 4.086730 1.370513 3.768260 3.894363 21 C 2.820282 5.862295 2.873199 2.397698 2.685273 22 C 1.778506 6.750892 4.187950 2.862462 2.976858 23 C 1.689506 8.537168 6.610648 4.432888 4.375298 24 C 2.563044 8.679911 6.070797 4.894353 4.870595 25 C 3.991810 9.922593 7.071687 6.351710 6.303194 26 C 4.679958 11.042088 8.417088 7.298850 7.234962 27 C 6.058937 12.226056 9.432825 8.639465 8.564304 28 C 6.762024 12.402518 9.293103 9.127515 9.053673 29 C 6.314834 11.425137 8.098659 8.398220 8.337178 30 C 5.006013 10.153196 6.897743 7.013800 6.966638 31 C 8.186022 13.718932 10.536885 10.552132 10.470449 32 H 8.268984 5.227186 5.235797 5.578732 6.062950 33 H 5.008399 5.609864 5.499684 2.670510 3.343027 34 H 4.802469 2.563719 4.533797 2.424462 2.012917 35 H 8.157848 2.600518 4.546742 6.106252 5.837723 36 H 3.768329 6.148896 2.204403 3.379733 3.644530 37 H 2.424599 9.315383 7.680122 5.209735 5.108539 38 H 4.389535 11.100075 8.793054 7.141546 7.080441 39 H 6.747769 13.109076 10.455253 9.425616 9.344013 40 H 7.151631 11.759144 8.240486 9.031706 8.972769 41 H 4.958577 9.438043 5.967451 6.582074 6.550846 42 H 4.883329 6.202649 2.363183 3.300526 4.067098 43 H 3.886841 6.621013 3.924605 2.496262 3.444536 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876612 6.016383 0.000000 10 N 15.530446 14.291803 13.513887 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778686 14.317848 13 C 3.587201 2.426314 1.438453 4.666762 12.099267 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233656 3.163196 2.842793 4.676579 12.095439 16 C 4.065943 3.656933 3.396953 5.642200 12.999991 17 C 4.655726 4.205436 4.343210 6.717745 13.849897 18 C 5.372500 4.394187 4.831414 6.967450 13.842477 19 C 5.456276 3.953848 4.424223 6.225021 13.025902 20 C 4.917986 3.300348 3.457358 5.083301 12.164628 21 C 5.696922 4.546020 3.751834 2.376462 9.922809 22 C 6.691792 5.792732 4.837445 1.340953 8.896282 23 C 8.454506 7.941869 6.812100 2.307797 7.765633 24 C 8.839934 7.971479 6.990235 1.340223 6.855316 25 C 10.260473 9.271318 8.350311 2.435212 5.386023 26 C 11.258914 10.424693 9.418718 3.711764 4.830786 27 C 12.578247 11.644830 10.688190 4.854133 3.507160 28 C 12.981329 11.834323 11.001141 5.055514 2.592707 29 C 12.133392 10.838281 10.108482 4.215249 3.509722 30 C 10.762923 9.520653 8.759487 2.831029 4.831769 31 C 14.385194 13.183131 12.382779 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336877 33 H 2.151395 3.232775 2.131686 6.593413 14.046763 34 H 3.902016 4.059656 3.538737 5.836077 13.216812 35 H 6.163041 5.276512 5.830614 7.911387 14.557175 36 H 6.192046 4.685990 4.159572 2.551830 9.716770 37 H 9.192606 8.851445 7.666747 3.343809 7.697791 38 H 11.105238 10.475128 9.376710 4.067290 5.631868 39 H 13.379716 12.544642 11.537532 5.818107 3.486739 40 H 12.632328 11.193049 10.573220 4.857489 3.490714 41 H 10.164769 8.785669 8.133894 2.471368 5.652403 42 H 4.211929 2.496479 2.050748 4.743784 11.937160 43 H 4.007296 3.240569 2.081236 4.599545 11.864480 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196395 1.548584 0.000000 15 C 3.949613 3.577947 2.536577 1.563848 0.000000 16 C 4.002765 3.659431 3.534247 2.558877 1.397228 17 C 4.374838 4.598544 4.666054 3.832842 2.400332 18 C 4.746943 5.376675 5.054188 4.363639 2.800792 19 C 4.657895 5.282348 4.391482 3.850778 2.412464 20 C 4.250672 4.454556 3.137205 2.584614 1.395367 21 C 5.590950 4.604753 2.502398 1.474787 2.443725 22 C 6.769628 5.499326 3.562191 2.562457 3.643767 23 C 8.793394 7.187419 5.611770 4.728468 5.882220 24 C 8.968997 7.601935 5.664435 4.784629 5.796378 25 C 10.325296 9.027558 6.983479 6.151692 7.070856 26 C 11.432187 9.990288 8.073200 7.281427 8.290529 27 C 12.695465 11.316052 9.314885 8.542401 9.486301 28 C 12.956326 11.760041 9.599248 8.827944 9.627516 29 C 11.997814 10.961929 8.709355 7.929334 8.606553 30 C 10.656804 9.590125 7.370682 6.555874 7.273386 31 C 14.327411 13.168945 10.972621 10.222520 10.981398 32 H 1.081384 3.131774 4.446300 5.194811 4.691562 33 H 3.148312 1.079625 2.841255 3.309476 3.991364 34 H 4.200632 3.430448 3.761806 2.779393 2.176861 35 H 5.497857 6.313652 6.125642 5.449785 3.886219 36 H 5.852655 5.210302 2.921510 2.195427 2.682084 37 H 9.637098 7.920355 6.525144 5.678091 6.847439 38 H 11.404231 9.816542 8.088787 7.322085 8.434203 39 H 13.564402 12.099684 10.181143 9.429567 10.425643 40 H 12.390053 11.509038 9.184501 8.428845 8.972647 41 H 9.952221 9.050720 6.764717 5.947951 6.523273 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789046 1.092664 2.156647 3.473958 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576789 4.725100 5.027803 4.297774 3.009713 22 C 4.547683 5.743598 6.167397 5.539408 4.319330 23 C 6.513655 7.741274 8.342681 7.864571 6.699912 24 C 6.621718 7.747294 8.121191 7.475929 6.343608 25 C 7.931486 8.975601 9.232556 8.522664 7.459076 26 C 9.076603 10.165643 10.513055 9.858603 8.776711 27 C 10.303311 11.333729 11.592793 10.893142 9.863094 28 C 10.520444 11.445954 11.539088 10.756485 9.811720 29 C 9.557887 10.410711 10.391850 9.552003 8.658522 30 C 8.225658 9.131094 9.179261 8.361422 7.405176 31 C 11.881895 12.762533 12.795634 11.991757 11.096035 32 H 4.644984 4.720231 4.916655 4.915806 4.778494 33 H 4.002893 5.098149 6.034201 5.990256 5.069911 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401599 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903559 4.898033 3.935493 2.703749 37 H 7.375795 8.610532 9.290100 8.880333 7.730576 38 H 9.133971 10.293647 10.774293 10.199494 9.072402 39 H 11.199790 12.259290 12.576677 11.911205 10.864836 40 H 9.960392 10.711294 10.554741 9.659953 8.862199 41 H 7.532428 8.360794 8.297845 7.421160 6.514511 42 H 4.049162 5.000023 5.089766 4.176426 2.937289 43 H 4.386212 5.613419 6.100378 5.459197 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802846 3.603182 2.550137 1.469543 0.000000 26 C 6.016847 4.726474 3.019968 2.506454 1.401984 27 C 7.215718 5.984632 4.403829 3.776026 2.422116 28 C 7.410711 6.328461 5.212288 4.262640 2.793317 29 C 6.470795 5.547861 4.964241 3.756012 2.422450 30 C 5.105258 4.163276 3.788038 2.476933 1.402735 31 C 8.790282 7.742532 6.616730 5.692504 4.223203 32 H 6.503157 7.734221 9.818964 9.943871 11.277233 33 H 4.633286 5.281579 6.659302 7.251504 8.701135 34 H 3.895386 4.641114 6.314134 6.649523 8.023123 35 H 6.068685 7.174074 9.307152 9.055007 10.111033 36 H 1.084633 2.091340 4.463434 3.867730 4.921083 37 H 4.846297 3.493090 1.082129 2.235250 2.934687 38 H 6.195354 4.838606 2.718428 2.744050 2.167155 39 H 8.150960 6.874996 5.062523 4.654551 3.407393 40 H 6.956523 6.192959 5.910173 4.626228 3.408164 41 H 4.477949 3.774585 4.059450 2.666473 2.149922 42 H 2.689595 3.863101 6.051317 5.862676 7.054618 43 H 2.818435 3.514671 5.215705 5.410822 6.731271 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419344 13.663391 13.869988 12.863916 11.539163 33 H 9.551074 10.907342 11.468607 10.779670 9.406545 34 H 9.056324 10.337688 10.692772 9.841791 8.489367 35 H 11.396055 12.433661 12.322967 11.150997 9.988695 36 H 6.241484 7.313814 7.305463 6.220515 4.923114 37 H 2.886745 4.217055 5.257668 5.293735 4.304410 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221091 9.376859 9.518490 8.536601 7.253859 43 H 7.695255 8.957762 9.357603 8.589257 7.265968 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889722 4.164132 0.000000 34 H 12.081163 4.926479 3.520024 0.000000 35 H 13.539241 5.492974 6.994105 4.271390 0.000000 36 H 8.622191 6.663963 5.413325 4.527801 5.885472 37 H 6.589100 10.680064 7.286797 7.068954 10.241310 38 H 4.580158 12.426314 9.272112 8.987906 11.688986 39 H 2.670760 14.553764 11.625604 11.168058 13.423876 40 H 2.673341 13.201658 11.413880 10.343858 11.251969 41 H 4.597217 10.785336 8.977123 7.909171 9.085921 42 H 10.842346 4.591297 3.832729 4.506536 6.124045 43 H 10.735051 5.157266 2.778876 4.415366 7.178739 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590412 2.228731 0.000000 39 H 8.313142 4.666614 2.457727 0.000000 40 H 6.550985 6.317728 4.964380 4.306771 0.000000 41 H 4.122011 4.785096 4.303574 4.963272 2.484046 42 H 2.690302 7.026043 8.361624 10.291165 8.904168 43 H 3.392190 6.041414 7.610934 9.756583 9.152798 41 42 43 41 H 0.000000 42 H 6.554808 0.000000 43 H 6.793957 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396592 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6296649582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5848489883 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2884 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3270 2759. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000000051 -0.000000276 2 9 -0.000000631 -0.000000045 0.000000302 3 9 -0.000000653 0.000000365 0.000000166 4 8 0.000000026 0.000000227 -0.000000170 5 1 0.000000172 0.000000042 -0.000000103 6 7 -0.000000379 0.000000843 -0.000000381 7 7 -0.000000611 0.000000799 -0.000000404 8 7 -0.000000329 0.000000695 -0.000000228 9 7 0.000000321 -0.000000234 -0.000000334 10 7 0.000000853 -0.000001055 0.000000322 11 6 -0.000000729 0.000000982 -0.000000316 12 6 -0.000000221 0.000000719 -0.000000558 13 6 -0.000000298 0.000000539 -0.000000300 14 6 -0.000000219 0.000000415 0.000000250 15 6 -0.000000415 0.000000117 0.000000017 16 6 -0.000000371 0.000000140 0.000000116 17 6 -0.000000749 0.000000015 0.000000145 18 6 -0.000000929 0.000000012 0.000000377 19 6 -0.000000992 0.000000096 0.000000238 20 6 -0.000000868 0.000000086 -0.000000005 21 6 -0.000000116 -0.000000062 -0.000000079 22 6 0.000000190 0.000000220 -0.000000001 23 6 0.000000731 -0.000000364 -0.000000118 24 6 0.000000462 -0.000000078 0.000000125 25 6 0.000000549 -0.000000395 0.000000172 26 6 0.000000888 -0.000000578 0.000000023 27 6 0.000000932 -0.000000697 0.000000175 28 6 0.000000743 -0.000000797 0.000000149 29 6 0.000000415 -0.000000615 0.000000240 30 6 0.000000361 -0.000000514 0.000000171 31 6 0.000000704 -0.000000830 0.000000555 32 1 -0.000000898 0.000000971 -0.000000330 33 1 0.000000049 0.000000718 -0.000000431 34 1 -0.000000251 0.000000077 0.000000039 35 1 -0.000001158 -0.000000082 0.000000442 36 1 -0.000000281 -0.000000005 0.000000024 37 1 0.000000935 -0.000000467 -0.000000018 38 1 0.000001064 -0.000000536 -0.000000070 39 1 0.000001165 -0.000000764 0.000000092 40 1 0.000000237 -0.000000713 0.000000408 41 1 0.000000125 -0.000000460 0.000000260 42 1 -0.000000406 0.000000601 -0.000000278 43 1 -0.000000000 0.000000660 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000054 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 30 DE= 1.59D-11 DEPred=-7.52D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 8.46D-05 DXMaxT set to 9.75D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00031 0.00223 0.00560 0.00656 0.01082 Eigenvalues --- 0.01306 0.01383 0.01518 0.01575 0.01796 Eigenvalues --- 0.01826 0.01851 0.01910 0.02019 0.02056 Eigenvalues --- 0.02062 0.02123 0.02128 0.02142 0.02166 Eigenvalues --- 0.02167 0.02177 0.02196 0.02200 0.02281 Eigenvalues --- 0.02298 0.02346 0.02380 0.02456 0.02463 Eigenvalues --- 0.02542 0.03698 0.04660 0.05333 0.05485 Eigenvalues --- 0.05721 0.06332 0.06552 0.07288 0.07483 Eigenvalues --- 0.08056 0.08358 0.09273 0.12643 0.13056 Eigenvalues --- 0.15264 0.15668 0.15882 0.15913 0.15974 Eigenvalues --- 0.15999 0.16004 0.16007 0.16042 0.16169 Eigenvalues --- 0.16194 0.16454 0.19176 0.21194 0.22046 Eigenvalues --- 0.22977 0.23273 0.23402 0.23565 0.23751 Eigenvalues --- 0.23977 0.24337 0.24695 0.24799 0.24957 Eigenvalues --- 0.25154 0.25279 0.25602 0.25865 0.26009 Eigenvalues --- 0.27071 0.29279 0.33294 0.33395 0.34351 Eigenvalues --- 0.34456 0.34909 0.35054 0.35268 0.35295 Eigenvalues --- 0.35311 0.35388 0.35458 0.35592 0.35764 Eigenvalues --- 0.35885 0.35979 0.36360 0.37459 0.39872 Eigenvalues --- 0.40650 0.41130 0.41741 0.42061 0.42349 Eigenvalues --- 0.43407 0.43841 0.44745 0.45238 0.45469 Eigenvalues --- 0.45931 0.46445 0.46601 0.46853 0.48562 Eigenvalues --- 0.49136 0.51400 0.52179 0.52411 0.52901 Eigenvalues --- 0.53684 0.54186 0.55211 0.56858 0.57574 Eigenvalues --- 0.60299 0.66472 1.26239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.27321423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31486 0.68514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 -0.00000 0.00000 -0.00000 3.36089 R2 3.19270 0.00000 0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 -0.00000 0.00000 -0.00000 -0.00000 2.54692 R4 2.58989 0.00000 -0.00000 0.00000 0.00000 2.58990 R5 1.82715 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66754 0.00000 -0.00000 0.00000 -0.00000 2.66754 R7 2.56907 0.00000 -0.00000 0.00000 0.00000 2.56907 R8 2.49406 -0.00000 -0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 0.00000 0.00000 0.00000 0.00000 2.54515 R12 2.71828 0.00000 -0.00000 0.00000 -0.00000 2.71828 R13 2.53403 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R14 2.53265 0.00000 0.00000 0.00000 0.00000 2.53265 R15 2.19741 -0.00000 -0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R17 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R18 2.92640 0.00000 -0.00000 -0.00000 -0.00000 2.92640 R19 2.05556 -0.00000 -0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95524 0.00000 0.00000 -0.00000 0.00000 2.95524 R22 2.78694 -0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R24 2.63686 -0.00000 -0.00000 0.00000 -0.00000 2.63686 R25 2.62449 -0.00000 -0.00000 0.00000 -0.00000 2.62449 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64406 -0.00000 0.00000 0.00000 0.00000 2.64406 R28 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R30 2.58400 0.00000 0.00000 -0.00000 -0.00000 2.58400 R31 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R32 2.04966 -0.00000 -0.00000 -0.00000 -0.00000 2.04966 R33 2.64850 0.00000 0.00000 0.00000 0.00000 2.64851 R34 2.04493 0.00000 -0.00000 0.00000 0.00000 2.04493 R35 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R36 2.64937 0.00000 0.00000 -0.00000 0.00000 2.64937 R37 2.65079 -0.00000 0.00000 -0.00000 0.00000 2.65079 R38 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R39 2.05053 0.00000 -0.00000 0.00000 -0.00000 2.05053 R40 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R41 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R42 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 -0.00000 0.00000 0.00000 2.70209 R44 2.61891 0.00000 -0.00000 0.00000 0.00000 2.61891 R45 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R46 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.90001 0.00000 0.00000 -0.00000 0.00000 1.90001 A3 1.78699 0.00000 0.00000 -0.00000 -0.00000 1.78699 A4 1.78436 0.00000 -0.00000 0.00000 0.00000 1.78436 A5 1.91663 -0.00000 0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 -0.00000 0.00000 -0.00000 0.00000 2.10849 A7 2.24950 0.00000 -0.00000 0.00000 -0.00000 2.24950 A8 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A9 2.01153 -0.00000 0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 0.00000 -0.00000 0.00000 0.00000 2.12093 A12 1.92514 0.00000 -0.00000 0.00000 0.00000 1.92514 A13 2.21921 0.00000 -0.00000 0.00000 0.00000 2.21921 A14 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A15 1.93126 0.00000 -0.00000 -0.00000 -0.00000 1.93126 A16 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A17 1.91761 -0.00000 -0.00000 0.00000 0.00000 1.91761 A18 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A19 1.88910 0.00000 -0.00000 0.00000 0.00000 1.88910 A20 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A21 1.82865 0.00000 0.00000 -0.00000 0.00000 1.82865 A22 1.95262 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 2.10045 A42 2.12343 0.00000 -0.00000 0.00000 0.00000 2.12343 A43 2.22301 0.00000 0.00000 0.00000 0.00000 2.22301 A44 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 A45 2.01250 -0.00000 0.00000 -0.00000 -0.00000 2.01250 A46 1.96730 0.00000 -0.00000 -0.00000 -0.00000 1.96730 A47 2.19508 -0.00000 0.00000 0.00000 0.00000 2.19508 A48 2.11942 -0.00000 0.00000 0.00000 0.00000 2.11942 A49 1.94941 -0.00000 0.00000 0.00000 0.00000 1.94941 A50 2.10230 0.00000 -0.00000 -0.00000 -0.00000 2.10230 A51 2.23134 0.00000 0.00000 -0.00000 0.00000 2.23134 A52 2.00061 -0.00000 -0.00000 -0.00000 -0.00000 2.00061 A53 2.09586 0.00000 -0.00000 0.00000 -0.00000 2.09586 A54 2.18661 -0.00000 0.00000 -0.00000 0.00000 2.18661 A55 2.12177 -0.00000 0.00000 -0.00000 0.00000 2.12178 A56 2.07950 -0.00000 -0.00000 -0.00000 -0.00000 2.07950 A57 2.08191 0.00000 -0.00000 0.00000 -0.00000 2.08191 A58 2.10454 -0.00000 0.00000 -0.00000 0.00000 2.10454 A59 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A60 2.07189 0.00000 -0.00000 0.00000 -0.00000 2.07189 A61 2.08815 -0.00000 0.00000 -0.00000 0.00000 2.08815 A62 2.10212 0.00000 -0.00000 -0.00000 -0.00000 2.10212 A63 2.09291 0.00000 -0.00000 0.00000 -0.00000 2.09291 A64 2.09895 -0.00000 -0.00000 0.00000 -0.00000 2.09895 A65 2.09113 -0.00000 0.00000 -0.00000 0.00000 2.09113 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09311 A67 2.08771 0.00000 0.00000 -0.00000 0.00000 2.08771 A68 2.09259 -0.00000 0.00000 -0.00000 0.00000 2.09259 A69 2.10289 0.00000 -0.00000 0.00000 -0.00000 2.10289 A70 2.10511 -0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07797 -0.00000 -0.00000 -0.00000 -0.00000 2.07797 A72 2.10010 0.00000 -0.00000 0.00000 -0.00000 2.10010 A73 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 A74 3.14135 0.00000 0.00000 -0.00000 0.00000 3.14135 D1 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D2 3.07850 0.00000 0.00000 0.00000 0.00000 3.07850 D3 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D4 3.12524 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0.00000 0.00000 0.00000 -3.11788 D41 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 D42 -1.10201 -0.00000 0.00000 -0.00000 0.00000 -1.10201 D43 -2.23899 0.00000 0.00000 0.00000 0.00000 -2.23899 D44 1.01087 0.00000 0.00000 0.00000 0.00000 1.01087 D45 0.13166 -0.00000 -0.00000 -0.00000 -0.00000 0.13166 D46 -3.01004 -0.00000 -0.00000 -0.00000 -0.00000 -3.01005 D47 -1.91721 -0.00000 -0.00000 -0.00000 -0.00001 -1.91722 D48 1.22427 -0.00000 -0.00000 -0.00000 -0.00000 1.22426 D49 2.28130 -0.00000 -0.00000 -0.00000 -0.00001 2.28130 D50 -0.86040 -0.00000 -0.00000 -0.00000 -0.00000 -0.86041 D51 -3.06318 -0.00000 0.00000 -0.00000 -0.00000 -3.06318 D52 0.00892 -0.00000 -0.00000 0.00000 -0.00000 0.00892 D53 -0.02663 -0.00000 0.00000 -0.00000 0.00000 -0.02663 D54 3.04547 0.00000 -0.00000 0.00000 0.00000 3.04547 D55 0.02431 0.00000 0.00000 0.00000 0.00000 0.02431 D56 3.11084 0.00000 -0.00000 0.00000 0.00000 3.11084 D57 -3.00990 -0.00000 0.00000 -0.00000 0.00000 -3.00990 D58 0.07664 0.00000 -0.00000 0.00000 0.00000 0.07664 D59 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D60 -0.05553 -0.00000 -0.00000 -0.00000 -0.00000 -0.05553 D61 0.06324 -0.00000 0.00000 -0.00000 -0.00000 0.06324 D62 -3.13006 -0.00000 0.00000 -0.00000 -0.00000 -3.13006 D63 -3.10532 0.00000 -0.00000 0.00000 0.00000 -3.10532 D64 0.08933 0.00000 0.00000 0.00000 0.00000 0.08933 D65 0.08866 0.00000 0.00000 0.00000 0.00000 0.08866 D66 -2.99987 0.00000 0.00000 0.00000 0.00000 -2.99987 D67 -0.03864 -0.00000 -0.00000 -0.00000 -0.00000 -0.03864 D68 3.04733 -0.00000 -0.00000 -0.00000 -0.00000 3.04733 D69 3.04166 0.00000 -0.00000 0.00000 -0.00000 3.04166 D70 -0.04356 -0.00000 0.00000 -0.00000 -0.00000 -0.04356 D71 0.07045 -0.00000 0.00000 -0.00000 0.00000 0.07045 D72 -3.13179 -0.00000 0.00000 0.00000 0.00000 -3.13179 D73 -3.07103 -0.00000 -0.00000 -0.00000 -0.00000 -3.07103 D74 0.00991 -0.00000 0.00000 0.00000 0.00000 0.00991 D75 0.00726 0.00000 -0.00000 0.00000 -0.00000 0.00726 D76 3.13364 0.00000 0.00000 -0.00000 0.00000 3.13364 D77 -3.11657 -0.00000 -0.00000 0.00000 -0.00000 -3.11657 D78 0.00981 -0.00000 -0.00000 -0.00000 -0.00000 0.00981 D79 -2.98828 -0.00000 -0.00003 0.00000 -0.00003 -2.98830 D80 0.15107 -0.00000 -0.00003 0.00000 -0.00003 0.15104 D81 0.16930 -0.00000 -0.00003 0.00000 -0.00003 0.16927 D82 -2.97454 -0.00000 -0.00003 0.00000 -0.00003 -2.97457 D83 -3.13870 0.00000 -0.00000 0.00000 -0.00000 -3.13870 D84 0.01557 -0.00000 -0.00000 0.00000 -0.00000 0.01557 D85 0.00515 0.00000 -0.00000 0.00000 -0.00000 0.00514 D86 -3.12377 -0.00000 -0.00000 -0.00000 -0.00000 -3.12377 D87 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D88 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D89 -0.00480 0.00000 0.00000 -0.00000 0.00000 -0.00480 D90 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D91 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D92 -3.13917 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D93 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D94 -0.01001 0.00000 0.00000 -0.00000 0.00000 -0.01000 D95 -0.00168 0.00000 0.00000 -0.00000 0.00000 -0.00168 D96 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D97 3.13558 0.00000 0.00000 0.00000 0.00000 3.13558 D98 -0.00401 0.00000 0.00000 -0.00000 0.00000 -0.00401 D99 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D100 -3.14120 0.00000 -0.00000 0.00000 -0.00000 -3.14120 D101 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D103 0.00125 -0.00000 -0.00000 0.00000 -0.00000 0.00125 D104 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D105 -3.13871 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D106 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.364458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183765 5.328637 7.763335 2 9 0 -0.089061 7.404442 1.280560 3 9 0 2.988086 10.137064 4.855071 4 8 0 2.691306 5.904016 5.077231 5 1 0 1.741230 5.732901 5.023017 6 7 0 4.833618 6.200561 1.547251 7 7 0 4.813876 8.211978 2.584608 8 7 0 4.680241 7.210780 3.482535 9 7 0 1.873324 7.710290 8.780515 10 7 0 -0.074327 9.164257 15.980663 11 6 0 4.905561 7.554194 1.443687 12 6 0 4.682596 6.023646 2.846391 13 6 0 4.404231 7.493591 4.865641 14 6 0 2.899386 7.296868 5.173623 15 6 0 2.052570 8.086669 4.122557 16 6 0 1.301503 7.383952 3.176866 17 6 0 0.628672 8.092874 2.190183 18 6 0 0.631661 9.491723 2.160089 19 6 0 1.411712 10.164976 3.078563 20 6 0 2.124715 9.476430 4.020528 21 6 0 2.541070 7.826078 6.502736 22 6 0 2.189546 7.101982 7.628074 23 6 0 1.761167 5.487638 9.391389 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107974 26 6 0 1.207625 6.438967 12.203641 27 6 0 0.858986 6.911607 13.459815 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649893 9.155628 12.546484 30 6 0 0.998929 8.672480 11.295338 31 6 0 0.218187 8.765156 14.928376 32 1 0 5.036831 8.070303 0.502521 33 1 0 4.572717 5.084882 3.368155 34 1 0 1.276769 6.301074 3.148644 35 1 0 -0.018977 9.998648 1.447539 36 1 0 2.549472 8.903364 6.628485 37 1 0 1.601574 4.610551 10.004782 38 1 0 1.435422 5.384347 12.088250 39 1 0 0.806852 6.235368 14.306601 40 1 0 0.431292 10.208915 12.688532 41 1 0 1.057631 9.344146 10.445686 42 1 0 4.701123 8.521989 5.059196 43 1 0 4.975485 6.815768 5.504499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176425 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249250 0.000000 5 H 2.805104 4.488875 4.580339 0.966884 0.000000 6 N 6.813345 5.074763 5.462941 4.139830 4.675737 7 N 6.484625 5.137260 3.492058 4.005641 4.640346 8 N 5.300953 5.256657 3.648340 2.864707 3.632492 9 N 2.608314 7.758468 4.747740 4.200718 4.248095 10 N 9.345343 14.805073 11.580307 11.711649 11.624992 11 C 7.231821 4.999528 4.688866 4.563842 5.112895 12 C 5.559095 5.208372 4.881226 2.992690 3.670677 13 C 4.244305 5.748950 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951922 15 C 4.569378 3.623391 2.369786 2.466447 2.539288 16 C 5.102784 2.351609 3.638758 2.780854 2.515473 17 C 6.412437 1.347773 4.104531 4.169006 3.851261 18 C 7.150991 2.376921 3.637600 5.061965 4.853477 19 C 6.777413 3.620176 2.375230 4.877275 4.851058 20 C 5.587153 4.086730 1.370513 3.768260 3.894362 21 C 2.820282 5.862294 2.873199 2.397698 2.685275 22 C 1.778506 6.750886 4.187950 2.862462 2.976860 23 C 1.689506 8.537156 6.610648 4.432888 4.375298 24 C 2.563044 8.679901 6.070797 4.894353 4.870596 25 C 3.991810 9.922583 7.071687 6.351711 6.303195 26 C 4.679958 11.042067 8.417092 7.298850 7.234959 27 C 6.058937 12.226035 9.432828 8.639465 8.564302 28 C 6.762025 12.402508 9.293102 9.127516 9.053675 29 C 6.314836 11.425137 8.098654 8.398220 8.337184 30 C 5.006014 10.153198 6.897738 7.013800 6.966645 31 C 8.186023 13.718922 10.536884 10.552132 10.470452 32 H 8.268986 5.227187 5.235795 5.578731 6.062945 33 H 5.008404 5.609866 5.499683 2.670511 3.343025 34 H 4.802463 2.563718 4.533797 2.424462 2.012913 35 H 8.157840 2.600518 4.546742 6.106251 5.837719 36 H 3.768329 6.148897 2.204403 3.379733 3.644533 37 H 2.424599 9.315370 7.680122 5.209734 5.108538 38 H 4.389535 11.100045 8.793063 7.141547 7.080433 39 H 6.747769 13.109049 10.455259 9.425617 9.344008 40 H 7.151632 11.759152 8.240477 9.031706 8.972779 41 H 4.958579 9.438055 5.967440 6.582074 6.550858 42 H 4.883334 6.202650 2.363182 3.300526 4.067098 43 H 3.886850 6.621014 3.924604 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016385 0.000000 10 N 15.530447 14.291804 13.513889 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778688 14.317851 13 C 3.587201 2.426314 1.438453 4.666764 12.099269 14 C 4.253671 3.347491 2.457364 3.772717 11.363196 15 C 4.233656 3.163195 2.842793 4.676576 12.095435 16 C 4.065944 3.656934 3.396954 5.642195 12.999985 17 C 4.655726 4.205436 4.343211 6.717739 13.849888 18 C 5.372501 4.394188 4.831414 6.967443 13.842467 19 C 5.456276 3.953848 4.424224 6.225016 13.025894 20 C 4.917985 3.300347 3.457358 5.083298 12.164623 21 C 5.696921 4.546019 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454509 7.941872 6.812105 2.307797 7.765635 24 C 8.839936 7.971482 6.990239 1.340223 6.855317 25 C 10.260475 9.271321 8.350314 2.435212 5.386024 26 C 11.258922 10.424703 9.418729 3.711766 4.830786 27 C 12.578254 11.644838 10.688200 4.854135 3.507161 28 C 12.981331 11.834324 11.001143 5.055514 2.592707 29 C 12.133389 10.838275 10.108478 4.215247 3.509722 30 C 10.762919 9.520646 8.759482 2.831027 4.831769 31 C 14.385196 13.183132 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593416 14.046767 34 H 3.902017 4.059657 3.538739 5.836072 13.216806 35 H 6.163042 5.276513 5.830615 7.911380 14.557162 36 H 6.192045 4.685988 4.159570 2.551830 9.716769 37 H 9.192610 8.851449 7.666752 3.343809 7.697794 38 H 11.105252 10.475146 9.376729 4.067294 5.631867 39 H 13.379727 12.544655 11.537547 5.818109 3.486739 40 H 12.632321 11.193037 10.573210 4.857487 3.490714 41 H 10.164760 8.785655 8.133882 2.471363 5.652403 42 H 4.211929 2.496479 2.050748 4.743787 11.937163 43 H 4.007296 3.240569 2.081236 4.599550 11.864485 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243038 3.196395 1.548584 0.000000 15 C 3.949612 3.577947 2.536578 1.563848 0.000000 16 C 4.002765 3.659432 3.534247 2.558877 1.397228 17 C 4.374838 4.598545 4.666055 3.832843 2.400333 18 C 4.746943 5.376675 5.054189 4.363639 2.800792 19 C 4.657894 5.282348 4.391482 3.850778 2.412464 20 C 4.250671 4.454556 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502398 1.474787 2.443724 22 C 6.769629 5.499327 3.562194 2.562457 3.643764 23 C 8.793397 7.187424 5.611776 4.728468 5.882216 24 C 8.968999 7.601939 5.664440 4.784629 5.796374 25 C 10.325297 9.027562 6.983484 6.151692 7.070852 26 C 11.432195 9.990298 8.073214 7.281429 8.290523 27 C 12.695473 11.316061 9.314897 8.542403 9.486295 28 C 12.956327 11.760044 9.599251 8.827944 9.627512 29 C 11.997808 10.961926 8.709350 7.929332 8.606551 30 C 10.656799 9.590122 7.370676 6.555871 7.273384 31 C 14.327412 13.168948 10.972624 10.222519 10.981394 32 H 1.081384 3.131774 4.446301 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309476 3.991365 34 H 4.200633 3.430449 3.761807 2.779393 2.176861 35 H 5.497858 6.313653 6.125643 5.449785 3.886218 36 H 5.852653 5.210301 2.921509 2.195426 2.682085 37 H 9.637101 7.920360 6.525150 5.678091 6.847435 38 H 11.404246 9.816558 8.088809 7.322090 8.434197 39 H 13.564413 12.099696 10.181159 9.429570 10.425636 40 H 12.390043 11.509031 9.184490 8.428841 8.972646 41 H 9.952210 9.050711 6.764702 5.947946 6.523274 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789046 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576788 4.725099 5.027802 4.297773 3.009712 22 C 4.547679 5.743593 6.167392 5.539405 4.319328 23 C 6.513647 7.741265 8.342672 7.864565 6.699909 24 C 6.621711 7.747286 8.121183 7.475923 6.343605 25 C 7.931479 8.975593 9.232547 8.522657 7.459072 26 C 9.076590 10.165626 10.513039 9.858592 8.776706 27 C 10.303299 11.333713 11.592777 10.893131 9.863089 28 C 10.520437 11.445945 11.539078 10.756478 9.811716 29 C 9.557886 10.410710 10.391847 9.551999 8.658518 30 C 8.225658 9.131094 9.179260 8.361419 7.405173 31 C 11.881889 12.762524 12.795624 11.991749 11.096030 32 H 4.644983 4.720231 4.916654 4.915805 4.778492 33 H 4.002894 5.098150 6.034202 5.990256 5.069911 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401599 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903560 4.898033 3.935494 2.703750 37 H 7.375787 8.610521 9.290090 8.880326 7.730572 38 H 9.133955 10.293625 10.774272 10.199482 9.072398 39 H 11.199774 12.259269 12.576657 11.911193 10.864831 40 H 9.960395 10.711299 10.554743 9.659951 8.862195 41 H 7.532435 8.360802 8.297851 7.421161 6.514508 42 H 4.049162 5.000024 5.089767 4.176427 2.937289 43 H 4.386212 5.613420 6.100379 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401529 0.000000 25 C 4.802846 3.603182 2.550137 1.469543 0.000000 26 C 6.016850 4.726476 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212290 4.262640 2.793318 29 C 6.470792 5.547860 4.964243 3.756012 2.422450 30 C 5.105256 4.163275 3.788040 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818966 9.943872 11.277235 33 H 4.633286 5.281582 6.659307 7.251509 8.701139 34 H 3.895385 4.641111 6.314126 6.649517 8.023117 35 H 6.068683 7.174069 9.307142 9.054997 10.111021 36 H 1.084633 2.091340 4.463434 3.867730 4.921083 37 H 4.846297 3.493090 1.082129 2.235250 2.934689 38 H 6.195360 4.838610 2.718426 2.744051 2.167155 39 H 8.150963 6.874998 5.062522 4.654551 3.407393 40 H 6.956518 6.192957 5.910175 4.626228 3.408165 41 H 4.477944 3.774582 4.059453 2.666473 2.149922 42 H 2.689596 3.863104 6.051324 5.862682 7.054623 43 H 2.818436 3.514676 5.215715 5.410830 6.731278 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419351 13.663397 13.869988 12.863911 11.539158 33 H 9.551084 10.907352 11.468611 10.779668 9.406543 34 H 9.056311 10.337676 10.692766 9.841791 8.489369 35 H 11.396035 12.433641 12.322955 11.150994 9.988694 36 H 6.241488 7.313816 7.305463 6.220510 4.923109 37 H 2.886743 4.217055 5.257671 5.293739 4.304414 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221107 9.376873 9.518494 8.536594 7.253851 43 H 7.695275 8.957779 9.357609 8.589252 7.265962 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889726 4.164132 0.000000 34 H 12.081158 4.926479 3.520026 0.000000 35 H 13.539228 5.492975 6.994106 4.271390 0.000000 36 H 8.622190 6.663961 5.413324 4.527801 5.885472 37 H 6.589103 10.680067 7.286803 7.068946 10.241298 38 H 4.580158 12.426328 9.272128 8.987887 11.688960 39 H 2.670760 14.553774 11.625617 11.168042 13.423851 40 H 2.673341 13.201648 11.413875 10.343863 11.251972 41 H 4.597217 10.785325 8.977115 7.909180 9.085929 42 H 10.842349 4.591297 3.832729 4.506537 6.124046 43 H 10.735057 5.157267 2.778876 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590419 2.228723 0.000000 39 H 8.313146 4.666612 2.457726 0.000000 40 H 6.550978 6.317733 4.964380 4.306771 0.000000 41 H 4.122002 4.785101 4.303575 4.963272 2.484046 42 H 2.690300 7.026049 8.361651 10.291185 8.904153 43 H 3.392189 6.041424 7.610966 9.756607 9.152785 41 42 43 41 H 0.000000 42 H 6.554788 0.000000 43 H 6.793939 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396590 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297889317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849729712 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3049 942. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3246 1783. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 5 cycles NFock= 5 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 0.000000540 -0.000000065 -0.000000112 2 9 -0.000000662 -0.000000056 0.000000270 3 9 -0.000000768 0.000000279 0.000000046 4 8 0.000000107 0.000000221 -0.000000177 5 1 0.000000113 0.000000050 -0.000000072 6 7 -0.000000394 0.000000815 -0.000000431 7 7 -0.000000642 0.000000759 -0.000000317 8 7 -0.000000336 0.000000710 -0.000000314 9 7 0.000000205 -0.000000178 0.000000099 10 7 0.000000832 -0.000001030 0.000000395 11 6 -0.000000698 0.000000995 -0.000000308 12 6 -0.000000225 0.000000765 -0.000000435 13 6 -0.000000240 0.000000568 -0.000000329 14 6 -0.000000190 0.000000277 -0.000000063 15 6 -0.000000460 0.000000241 0.000000007 16 6 -0.000000376 0.000000100 0.000000145 17 6 -0.000000732 -0.000000039 0.000000182 18 6 -0.000000951 0.000000041 0.000000326 19 6 -0.000000922 0.000000080 0.000000331 20 6 -0.000000750 0.000000162 0.000000117 21 6 -0.000000077 0.000000062 -0.000000119 22 6 0.000000174 -0.000000046 -0.000000039 23 6 0.000000712 -0.000000190 -0.000000106 24 6 0.000000484 -0.000000350 0.000000097 25 6 0.000000589 -0.000000452 0.000000062 26 6 0.000000898 -0.000000522 -0.000000014 27 6 0.000000950 -0.000000678 0.000000126 28 6 0.000000720 -0.000000766 0.000000216 29 6 0.000000398 -0.000000654 0.000000284 30 6 0.000000348 -0.000000565 0.000000214 31 6 0.000000768 -0.000000901 0.000000344 32 1 -0.000000892 0.000000971 -0.000000343 33 1 0.000000042 0.000000705 -0.000000458 34 1 -0.000000240 0.000000069 0.000000022 35 1 -0.000001171 -0.000000057 0.000000413 36 1 -0.000000285 0.000000108 0.000000046 37 1 0.000000975 -0.000000296 -0.000000143 38 1 0.000001084 -0.000000477 -0.000000046 39 1 0.000001198 -0.000000753 0.000000089 40 1 0.000000209 -0.000000716 0.000000395 41 1 0.000000096 -0.000000441 0.000000251 42 1 -0.000000422 0.000000613 -0.000000256 43 1 -0.000000008 0.000000642 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001198 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000018 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 31 DE= -5.18D-11 DEPred=-1.36D-11 R= 3.80D+00 Trust test= 3.80D+00 RLast= 5.74D-05 DXMaxT set to 9.75D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00032 0.00188 0.00565 0.00664 0.01105 Eigenvalues --- 0.01311 0.01392 0.01506 0.01573 0.01796 Eigenvalues --- 0.01826 0.01843 0.01885 0.02020 0.02056 Eigenvalues --- 0.02062 0.02123 0.02128 0.02132 0.02165 Eigenvalues --- 0.02167 0.02176 0.02196 0.02201 0.02244 Eigenvalues --- 0.02288 0.02347 0.02383 0.02456 0.02462 Eigenvalues --- 0.02547 0.03694 0.04650 0.05337 0.05480 Eigenvalues --- 0.05734 0.06377 0.06578 0.07294 0.07513 Eigenvalues --- 0.08033 0.08358 0.09252 0.12629 0.13082 Eigenvalues --- 0.15277 0.15695 0.15856 0.15920 0.15976 Eigenvalues --- 0.15999 0.16004 0.16007 0.16038 0.16162 Eigenvalues --- 0.16197 0.16435 0.19277 0.21280 0.22046 Eigenvalues --- 0.22973 0.23253 0.23397 0.23518 0.23760 Eigenvalues --- 0.23988 0.24337 0.24621 0.24827 0.24968 Eigenvalues --- 0.25166 0.25289 0.25553 0.25867 0.25995 Eigenvalues --- 0.27059 0.29293 0.33143 0.33358 0.34409 Eigenvalues --- 0.34471 0.34912 0.35044 0.35272 0.35295 Eigenvalues --- 0.35313 0.35389 0.35465 0.35587 0.35755 Eigenvalues --- 0.35887 0.35986 0.36358 0.37303 0.39939 Eigenvalues --- 0.40617 0.41147 0.41765 0.42102 0.42351 Eigenvalues --- 0.43321 0.43908 0.44743 0.45093 0.45448 Eigenvalues --- 0.45911 0.46458 0.46594 0.46863 0.48570 Eigenvalues --- 0.49142 0.51429 0.52173 0.52391 0.52964 Eigenvalues --- 0.53638 0.54195 0.55410 0.56952 0.57587 Eigenvalues --- 0.60270 0.66618 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.68245094D-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: 0.75007 0.24993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 0.00000 0.00000 0.00000 3.36089 R2 3.19270 -0.00000 0.00000 0.00000 0.00000 3.19270 R3 2.54692 -0.00000 0.00000 -0.00000 -0.00000 2.54692 R4 2.58990 -0.00000 -0.00000 0.00000 -0.00000 2.58990 R5 1.82715 0.00000 0.00000 -0.00000 0.00000 1.82715 R6 2.66754 -0.00000 0.00000 0.00000 0.00000 2.66754 R7 2.56907 0.00000 -0.00000 0.00000 0.00000 2.56907 R8 2.49406 0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 -0.00000 -0.00000 0.00000 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 -0.00000 -0.00000 0.00000 0.00000 2.54515 R12 2.71828 -0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 0.00000 -0.00000 0.00000 2.53403 R14 2.53265 0.00000 -0.00000 0.00000 0.00000 2.53265 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04020 0.00000 -0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 0.00000 0.00000 0.00000 2.92640 R19 2.05556 -0.00000 0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95524 0.00000 -0.00000 0.00000 0.00000 2.95525 R22 2.78694 -0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R24 2.63686 -0.00000 0.00000 -0.00000 -0.00000 2.63686 R25 2.62449 0.00000 0.00000 0.00000 0.00000 2.62449 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64406 0.00000 -0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R29 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R30 2.58400 -0.00000 0.00000 -0.00000 -0.00000 2.58400 R31 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R32 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R33 2.64851 -0.00000 -0.00000 0.00000 -0.00000 2.64851 R34 2.04493 -0.00000 -0.00000 0.00000 0.00000 2.04493 R35 2.77703 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R36 2.64937 -0.00000 -0.00000 -0.00000 -0.00000 2.64937 R37 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R38 2.62046 0.00000 -0.00000 0.00000 0.00000 2.62046 R39 2.05053 -0.00000 0.00000 0.00000 0.00000 2.05053 R40 2.64913 -0.00000 -0.00000 0.00000 0.00000 2.64913 R41 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R42 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 -0.00000 0.00000 0.00000 2.70209 R44 2.61891 0.00000 -0.00000 0.00000 0.00000 2.61891 R45 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R46 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 A1 1.55106 0.00000 -0.00000 0.00000 0.00000 1.55106 A2 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A3 1.78699 -0.00000 0.00000 -0.00000 -0.00000 1.78699 A4 1.78436 0.00000 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1.95262 A23 1.96037 -0.00000 -0.00000 -0.00000 -0.00000 1.96037 A24 1.90538 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A25 1.94954 0.00000 -0.00000 0.00000 -0.00000 1.94953 A26 1.86808 0.00000 0.00000 0.00000 0.00000 1.86808 A27 2.08515 0.00000 -0.00000 -0.00000 -0.00000 2.08515 A28 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A29 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 A30 2.07665 0.00000 -0.00000 0.00000 0.00000 2.07665 A31 2.13239 0.00000 -0.00000 0.00000 0.00000 2.13239 A32 2.07211 -0.00000 0.00000 -0.00000 -0.00000 2.07211 A33 2.06774 0.00000 -0.00000 0.00000 0.00000 2.06774 A34 2.09127 0.00000 -0.00000 0.00000 0.00000 2.09127 A35 2.12301 -0.00000 0.00000 -0.00000 -0.00000 2.12301 A36 2.06522 -0.00000 -0.00000 -0.00000 -0.00000 2.06522 A37 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A38 2.14777 0.00000 -0.00000 0.00000 0.00000 2.14777 A39 2.10301 0.00000 0.00000 0.00000 0.00000 2.10301 A40 2.05798 -0.00000 0.00000 -0.00000 0.00000 2.05798 A41 2.10045 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3.12524 0.00000 -0.00000 0.00000 -0.00000 3.12524 D5 -2.87944 0.00000 -0.00000 0.00000 -0.00000 -2.87944 D6 -0.81726 -0.00000 -0.00000 0.00000 -0.00000 -0.81726 D7 1.28417 0.00000 -0.00000 0.00000 -0.00000 1.28417 D8 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D9 3.13664 -0.00000 -0.00000 -0.00000 -0.00000 3.13664 D10 -0.01150 -0.00000 0.00000 -0.00000 -0.00000 -0.01150 D11 3.12957 -0.00000 -0.00000 0.00000 0.00000 3.12957 D12 -0.01221 0.00000 -0.00000 -0.00000 -0.00000 -0.01221 D13 -3.02546 0.00000 -0.00000 0.00000 0.00000 -3.02546 D14 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01573 0.00000 -0.00000 0.00000 0.00000 0.01573 D17 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12537 D18 3.01563 0.00000 0.00000 -0.00000 -0.00000 3.01563 D19 -0.12547 -0.00000 0.00000 -0.00000 -0.00000 -0.12547 D20 1.74802 0.00000 0.00000 0.00000 0.00000 1.74802 D21 -0.36167 0.00000 0.00000 0.00000 0.00000 -0.36167 D22 -2.45015 0.00000 0.00000 0.00000 0.00000 -2.45015 D23 -1.23827 0.00000 0.00000 0.00000 0.00000 -1.23827 D24 2.93523 0.00000 0.00000 0.00000 0.00000 2.93523 D25 0.84675 0.00000 0.00000 0.00000 0.00000 0.84675 D26 0.01238 0.00000 0.00000 -0.00000 0.00000 0.01238 D27 -3.07587 0.00000 0.00000 -0.00000 0.00000 -3.07587 D28 -0.01271 -0.00000 -0.00000 0.00000 -0.00000 -0.01271 D29 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D30 1.20775 0.00000 -0.00000 0.00000 0.00000 1.20775 D31 -0.88626 -0.00000 -0.00000 0.00000 0.00000 -0.88626 D32 -2.94876 -0.00000 -0.00000 0.00000 0.00000 -2.94876 D33 -2.99449 0.00000 -0.00000 0.00000 0.00000 -2.99449 D34 1.19468 0.00000 0.00000 0.00000 0.00000 1.19468 D35 -0.86781 0.00000 -0.00000 0.00000 -0.00000 -0.86781 D36 -0.89436 -0.00000 0.00000 0.00000 0.00000 -0.89436 D37 -2.98836 -0.00000 0.00000 0.00000 0.00000 -2.98836 D38 1.23232 -0.00000 -0.00000 0.00000 -0.00000 1.23232 D39 -0.08455 0.00000 -0.00000 -0.00000 -0.00000 -0.08455 D40 -3.11788 0.00000 -0.00000 0.00000 -0.00000 -3.11788 D41 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 D42 -1.10201 0.00000 -0.00000 -0.00000 -0.00000 -1.10201 D43 -2.23899 -0.00000 -0.00000 -0.00000 -0.00000 -2.23899 D44 1.01087 0.00000 -0.00000 -0.00000 -0.00000 1.01087 D45 0.13166 0.00000 0.00000 -0.00000 0.00000 0.13166 D46 -3.01005 0.00000 0.00000 -0.00000 0.00000 -3.01005 D47 -1.91722 0.00000 0.00000 -0.00000 0.00000 -1.91722 D48 1.22426 0.00000 0.00000 -0.00000 0.00000 1.22426 D49 2.28130 0.00000 0.00000 -0.00000 0.00000 2.28130 D50 -0.86041 0.00000 0.00000 -0.00000 0.00000 -0.86041 D51 -3.06318 0.00000 0.00000 0.00000 0.00000 -3.06318 D52 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D53 -0.02663 0.00000 -0.00000 0.00000 0.00000 -0.02663 D54 3.04547 0.00000 -0.00000 0.00000 0.00000 3.04548 D55 0.02431 -0.00000 -0.00000 -0.00000 -0.00000 0.02431 D56 3.11084 -0.00000 -0.00000 -0.00000 -0.00000 3.11084 D57 -3.00990 0.00000 -0.00000 0.00000 -0.00000 -3.00990 D58 0.07664 -0.00000 -0.00000 -0.00000 -0.00000 0.07664 D59 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D60 -0.05553 0.00000 0.00000 -0.00000 0.00000 -0.05553 D61 0.06324 -0.00000 0.00000 -0.00000 -0.00000 0.06324 D62 -3.13006 -0.00000 0.00000 -0.00000 -0.00000 -3.13006 D63 -3.10532 0.00000 -0.00000 0.00000 0.00000 -3.10532 D64 0.08933 0.00000 -0.00000 0.00000 -0.00000 0.08933 D65 0.08866 -0.00000 -0.00000 0.00000 -0.00000 0.08866 D66 -2.99987 -0.00000 -0.00000 0.00000 -0.00000 -2.99987 D67 -0.03864 0.00000 0.00000 -0.00000 0.00000 -0.03864 D68 3.04733 -0.00000 0.00000 -0.00000 0.00000 3.04733 D69 3.04166 -0.00000 0.00000 -0.00000 -0.00000 3.04166 D70 -0.04356 0.00000 0.00000 0.00000 0.00000 -0.04356 D71 0.07045 0.00000 -0.00000 -0.00000 -0.00000 0.07045 D72 -3.13179 0.00000 -0.00000 -0.00000 -0.00000 -3.13179 D73 -3.07103 0.00000 0.00000 0.00000 0.00000 -3.07103 D74 0.00991 0.00000 -0.00000 0.00000 -0.00000 0.00991 D75 0.00726 -0.00000 0.00000 -0.00000 0.00000 0.00726 D76 3.13364 -0.00000 -0.00000 -0.00000 -0.00000 3.13364 D77 -3.11657 -0.00000 0.00000 -0.00000 0.00000 -3.11657 D78 0.00981 0.00000 0.00000 -0.00000 0.00000 0.00981 D79 -2.98830 0.00000 0.00001 0.00000 0.00001 -2.98830 D80 0.15104 0.00000 0.00001 0.00000 0.00001 0.15105 D81 0.16927 0.00000 0.00001 0.00000 0.00001 0.16928 D82 -2.97457 0.00000 0.00001 0.00000 0.00001 -2.97456 D83 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D84 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D85 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12377 0.00000 0.00000 0.00000 0.00000 -3.12377 D87 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D88 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D89 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D90 3.13874 0.00000 -0.00000 -0.00000 -0.00000 3.13874 D91 -0.00193 0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D93 3.12723 -0.00000 -0.00000 -0.00000 -0.00000 3.12723 D94 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D95 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D97 3.13558 -0.00000 -0.00000 -0.00000 -0.00000 3.13558 D98 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D99 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D102 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D103 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D104 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13871 D106 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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=-1.167321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183763 5.328636 7.763335 2 9 0 -0.089059 7.404446 1.280557 3 9 0 2.988087 10.137063 4.855072 4 8 0 2.691303 5.904016 5.077230 5 1 0 1.741227 5.732902 5.023016 6 7 0 4.833617 6.200559 1.547251 7 7 0 4.813877 8.211976 2.584609 8 7 0 4.680241 7.210778 3.482535 9 7 0 1.873323 7.710290 8.780515 10 7 0 -0.074326 9.164256 15.980663 11 6 0 4.905562 7.554193 1.443688 12 6 0 4.682594 6.023645 2.846391 13 6 0 4.404230 7.493589 4.865641 14 6 0 2.899384 7.296867 5.173622 15 6 0 2.052570 8.086670 4.122557 16 6 0 1.301503 7.383954 3.176865 17 6 0 0.628673 8.092877 2.190181 18 6 0 0.631665 9.491725 2.160088 19 6 0 1.411715 10.164977 3.078562 20 6 0 2.124717 9.476431 4.020528 21 6 0 2.541069 7.826078 6.502736 22 6 0 2.189545 7.101982 7.628074 23 6 0 1.761166 5.487638 9.391389 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207633 6.438969 12.203643 27 6 0 0.858995 6.911608 13.459817 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649886 9.155627 12.546483 30 6 0 0.998921 8.672479 11.295337 31 6 0 0.218188 8.765156 14.928376 32 1 0 5.036833 8.070302 0.502523 33 1 0 4.572713 5.084881 3.368155 34 1 0 1.276768 6.301076 3.148643 35 1 0 -0.018973 9.998651 1.447536 36 1 0 2.549471 8.903364 6.628485 37 1 0 1.601572 4.610551 10.004782 38 1 0 1.435437 5.384350 12.088253 39 1 0 0.806867 6.235370 14.306605 40 1 0 0.431278 10.208912 12.688529 41 1 0 1.057617 9.344144 10.445683 42 1 0 4.701123 8.521987 5.059198 43 1 0 4.975483 6.815765 5.504500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176427 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249249 0.000000 5 H 2.805105 4.488876 4.580338 0.966884 0.000000 6 N 6.813345 5.074762 5.462941 4.139831 4.675738 7 N 6.484624 5.137260 3.492058 4.005641 4.640347 8 N 5.300953 5.256656 3.648340 2.864708 3.632492 9 N 2.608314 7.758470 4.747740 4.200718 4.248095 10 N 9.345343 14.805076 11.580307 11.711649 11.624992 11 C 7.231820 4.999527 4.688866 4.563842 5.112896 12 C 5.559094 5.208370 4.881225 2.992690 3.670677 13 C 4.244305 5.748950 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569379 3.623391 2.369786 2.466447 2.539288 16 C 5.102786 2.351609 3.638758 2.780854 2.515473 17 C 6.412439 1.347773 4.104531 4.169006 3.851261 18 C 7.150993 2.376921 3.637600 5.061965 4.853477 19 C 6.777414 3.620176 2.375230 4.877275 4.851058 20 C 5.587154 4.086730 1.370513 3.768260 3.894362 21 C 2.820282 5.862294 2.873199 2.397698 2.685275 22 C 1.778506 6.750888 4.187950 2.862462 2.976860 23 C 1.689506 8.537159 6.610648 4.432888 4.375298 24 C 2.563044 8.679904 6.070797 4.894353 4.870596 25 C 3.991810 9.922586 7.071687 6.351710 6.303195 26 C 4.679958 11.042073 8.417091 7.298850 7.234961 27 C 6.058937 12.226041 9.432827 8.639465 8.564303 28 C 6.762025 12.402510 9.293102 9.127515 9.053675 29 C 6.314835 11.425137 8.098655 8.398220 8.337183 30 C 5.006013 10.153197 6.897739 7.013800 6.966644 31 C 8.186023 13.718925 10.536884 10.552132 10.470452 32 H 8.268986 5.227186 5.235795 5.578732 6.062947 33 H 5.008404 5.609864 5.499683 2.670510 3.343025 34 H 4.802464 2.563718 4.533797 2.424462 2.012913 35 H 8.157842 2.600518 4.546742 6.106251 5.837720 36 H 3.768329 6.148897 2.204403 3.379733 3.644532 37 H 2.424599 9.315373 7.680122 5.209735 5.108539 38 H 4.389535 11.100053 8.793061 7.141547 7.080436 39 H 6.747769 13.109056 10.455257 9.425617 9.344010 40 H 7.151632 11.759150 8.240479 9.031706 8.972777 41 H 4.958578 9.438052 5.967442 6.582074 6.550855 42 H 4.883333 6.202650 2.363182 3.300526 4.067098 43 H 3.886848 6.621014 3.924604 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016385 0.000000 10 N 15.530447 14.291803 13.513888 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778687 14.317850 13 C 3.587201 2.426314 1.438453 4.666764 12.099269 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233655 3.163196 2.842792 4.676577 12.095436 16 C 4.065943 3.656934 3.396954 5.642196 12.999986 17 C 4.655725 4.205436 4.343210 6.717740 13.849891 18 C 5.372499 4.394187 4.831414 6.967445 13.842470 19 C 5.456275 3.953848 4.424223 6.225017 13.025896 20 C 4.917984 3.300347 3.457357 5.083299 12.164624 21 C 5.696921 4.546019 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454509 7.941872 6.812104 2.307797 7.765635 24 C 8.839936 7.971481 6.990238 1.340223 6.855317 25 C 10.260475 9.271320 8.350314 2.435212 5.386024 26 C 11.258921 10.424700 9.418727 3.711766 4.830786 27 C 12.578253 11.644836 10.688198 4.854134 3.507161 28 C 12.981331 11.834323 11.001143 5.055514 2.592707 29 C 12.133389 10.838277 10.108479 4.215248 3.509722 30 C 10.762920 9.520648 8.759483 2.831027 4.831769 31 C 14.385195 13.183132 12.382781 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593415 14.046766 34 H 3.902017 4.059658 3.538738 5.836073 13.216808 35 H 6.163040 5.276512 5.830614 7.911382 14.557165 36 H 6.192044 4.685988 4.159570 2.551830 9.716770 37 H 9.192610 8.851449 7.666752 3.343809 7.697793 38 H 11.105249 10.475142 9.376725 4.067293 5.631868 39 H 13.379725 12.544652 11.537544 5.818108 3.486739 40 H 12.632322 11.193040 10.573212 4.857488 3.490714 41 H 10.164762 8.785658 8.133885 2.471364 5.652403 42 H 4.211929 2.496479 2.050748 4.743786 11.937162 43 H 4.007296 3.240569 2.081236 4.599549 11.864484 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196395 1.548584 0.000000 15 C 3.949612 3.577946 2.536577 1.563848 0.000000 16 C 4.002764 3.659430 3.534247 2.558877 1.397228 17 C 4.374838 4.598544 4.666054 3.832843 2.400333 18 C 4.746942 5.376674 5.054188 4.363639 2.800792 19 C 4.657893 5.282347 4.391482 3.850778 2.412464 20 C 4.250670 4.454555 3.137205 2.584614 1.395367 21 C 5.590949 4.604753 2.502398 1.474786 2.443725 22 C 6.769629 5.499327 3.562193 2.562457 3.643765 23 C 8.793397 7.187423 5.611775 4.728468 5.882217 24 C 8.968999 7.601938 5.664439 4.784629 5.796375 25 C 10.325297 9.027561 6.983483 6.151692 7.070853 26 C 11.432193 9.990296 8.073211 7.281429 8.290524 27 C 12.695471 11.316060 9.314894 8.542402 9.486297 28 C 12.956326 11.760043 9.599250 8.827943 9.627513 29 C 11.997809 10.961927 8.709351 7.929332 8.606551 30 C 10.656800 9.590123 7.370678 6.555872 7.273384 31 C 14.327411 13.168947 10.972623 10.222519 10.981395 32 H 1.081384 3.131774 4.446301 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309476 3.991364 34 H 4.200633 3.430448 3.761807 2.779393 2.176861 35 H 5.497856 6.313652 6.125643 5.449785 3.886218 36 H 5.852653 5.210301 2.921509 2.195426 2.682085 37 H 9.637101 7.920360 6.525149 5.678091 6.847436 38 H 11.404243 9.816555 8.088804 7.322089 8.434199 39 H 13.564410 12.099694 10.181155 9.429569 10.425638 40 H 12.390045 11.509033 9.184493 8.428842 8.972646 41 H 9.952212 9.050713 6.764705 5.947947 6.523274 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576788 4.725100 5.027802 4.297773 3.009712 22 C 4.547680 5.743594 6.167393 5.539406 4.319328 23 C 6.513649 7.741267 8.342674 7.864566 6.699909 24 C 6.621713 7.747288 8.121185 7.475924 6.343605 25 C 7.931481 8.975595 9.232549 8.522659 7.459073 26 C 9.076593 10.165630 10.513043 9.858595 8.776707 27 C 10.303302 11.333717 11.592781 10.893134 9.863090 28 C 10.520439 11.445947 11.539080 10.756479 9.811717 29 C 9.557886 10.410710 10.391848 9.552000 8.658519 30 C 8.225658 9.131094 9.179260 8.361419 7.405174 31 C 11.881890 12.762526 12.795626 11.991751 11.096031 32 H 4.644983 4.720230 4.916653 4.915804 4.778492 33 H 4.002893 5.098148 6.034200 5.990255 5.069910 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401599 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903560 4.898033 3.935494 2.703750 37 H 7.375789 8.610524 9.290092 8.880328 7.730573 38 H 9.133959 10.293630 10.774278 10.199485 9.072399 39 H 11.199778 12.259275 12.576662 11.911196 10.864832 40 H 9.960394 10.711297 10.554743 9.659951 8.862196 41 H 7.532433 8.360800 8.297850 7.421161 6.514508 42 H 4.049162 5.000024 5.089766 4.176427 2.937289 43 H 4.386212 5.613420 6.100378 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401529 0.000000 25 C 4.802846 3.603182 2.550137 1.469543 0.000000 26 C 6.016849 4.726476 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212290 4.262640 2.793318 29 C 6.470793 5.547861 4.964242 3.756012 2.422450 30 C 5.105256 4.163275 3.788039 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818966 9.943872 11.277234 33 H 4.633286 5.281581 6.659307 7.251508 8.701138 34 H 3.895385 4.641111 6.314128 6.649519 8.023118 35 H 6.068684 7.174070 9.307144 9.055000 10.111024 36 H 1.084633 2.091340 4.463434 3.867730 4.921082 37 H 4.846297 3.493090 1.082129 2.235250 2.934688 38 H 6.195359 4.838609 2.718427 2.744051 2.167155 39 H 8.150962 6.874997 5.062522 4.654551 3.407393 40 H 6.956519 6.192958 5.910175 4.626228 3.408165 41 H 4.477945 3.774582 4.059452 2.666473 2.149922 42 H 2.689596 3.863103 6.051322 5.862681 7.054622 43 H 2.818436 3.514675 5.215713 5.410829 6.731277 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419350 13.663396 13.869988 12.863912 11.539159 33 H 9.551082 10.907350 11.468610 10.779669 9.406544 34 H 9.056314 10.337679 10.692768 9.841791 8.489368 35 H 11.396040 12.433646 12.322958 11.150995 9.988694 36 H 6.241487 7.313815 7.305463 6.220511 4.923110 37 H 2.886744 4.217055 5.257671 5.293738 4.304413 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221103 9.376869 9.518493 8.536596 7.253853 43 H 7.695271 8.957775 9.357608 8.589254 7.265964 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889726 4.164132 0.000000 34 H 12.081159 4.926480 3.520025 0.000000 35 H 13.539232 5.492973 6.994105 4.271390 0.000000 36 H 8.622191 6.663961 5.413324 4.527801 5.885473 37 H 6.589102 10.680067 7.286802 7.068948 10.241301 38 H 4.580158 12.426325 9.272125 8.987892 11.688967 39 H 2.670760 14.553772 11.625614 11.168045 13.423857 40 H 2.673341 13.201650 11.413876 10.343862 11.251971 41 H 4.597217 10.785327 8.977117 7.909177 9.085927 42 H 10.842349 4.591297 3.832729 4.506537 6.124046 43 H 10.735056 5.157267 2.778876 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590417 2.228725 0.000000 39 H 8.313145 4.666612 2.457726 0.000000 40 H 6.550980 6.317732 4.964380 4.306771 0.000000 41 H 4.122004 4.785100 4.303575 4.963272 2.484046 42 H 2.690301 7.026048 8.361644 10.291180 8.904156 43 H 3.392189 6.041423 7.610959 9.756602 9.152788 41 42 43 41 H 0.000000 42 H 6.554793 0.000000 43 H 6.793944 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396591 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297740751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849581103 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2934 1298. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3160 3037. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 5 cycles NFock= 5 Conv=0.10D-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 0.000000539 -0.000000069 -0.000000114 2 9 -0.000000644 -0.000000041 0.000000302 3 9 -0.000000698 0.000000340 0.000000117 4 8 0.000000125 0.000000229 -0.000000180 5 1 0.000000095 0.000000041 -0.000000072 6 7 -0.000000403 0.000000861 -0.000000414 7 7 -0.000000647 0.000000800 -0.000000318 8 7 -0.000000361 0.000000711 -0.000000309 9 7 0.000000207 -0.000000163 0.000000053 10 7 0.000000832 -0.000001034 0.000000385 11 6 -0.000000688 0.000000922 -0.000000329 12 6 -0.000000209 0.000000748 -0.000000458 13 6 -0.000000252 0.000000559 -0.000000313 14 6 -0.000000144 0.000000261 -0.000000113 15 6 -0.000000436 0.000000103 0.000000056 16 6 -0.000000437 0.000000079 0.000000071 17 6 -0.000000700 0.000000043 0.000000203 18 6 -0.000000948 0.000000017 0.000000349 19 6 -0.000001023 0.000000064 0.000000208 20 6 -0.000000776 0.000000204 0.000000083 21 6 -0.000000082 0.000000078 -0.000000085 22 6 0.000000165 -0.000000055 0.000000026 23 6 0.000000715 -0.000000229 -0.000000105 24 6 0.000000508 -0.000000343 0.000000016 25 6 0.000000584 -0.000000457 0.000000091 26 6 0.000000886 -0.000000537 0.000000039 27 6 0.000000944 -0.000000654 0.000000123 28 6 0.000000709 -0.000000759 0.000000257 29 6 0.000000400 -0.000000673 0.000000322 30 6 0.000000342 -0.000000515 0.000000218 31 6 0.000000787 -0.000000921 0.000000284 32 1 -0.000000896 0.000000975 -0.000000330 33 1 0.000000040 0.000000698 -0.000000458 34 1 -0.000000228 0.000000077 0.000000029 35 1 -0.000001141 -0.000000072 0.000000447 36 1 -0.000000290 0.000000129 0.000000043 37 1 0.000000971 -0.000000292 -0.000000142 38 1 0.000001076 -0.000000477 -0.000000054 39 1 0.000001191 -0.000000751 0.000000076 40 1 0.000000217 -0.000000719 0.000000389 41 1 0.000000103 -0.000000444 0.000000249 42 1 -0.000000416 0.000000630 -0.000000253 43 1 -0.000000016 0.000000635 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000014 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 32 DE= -5.00D-12 DEPred=-1.17D-12 R= 4.29D+00 Trust test= 4.29D+00 RLast= 1.44D-05 DXMaxT set to 9.75D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00230 0.00561 0.00641 0.01076 Eigenvalues --- 0.01306 0.01355 0.01516 0.01576 0.01796 Eigenvalues --- 0.01825 0.01843 0.01911 0.02020 0.02056 Eigenvalues --- 0.02063 0.02100 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02176 0.02196 0.02201 0.02260 Eigenvalues --- 0.02284 0.02354 0.02376 0.02457 0.02460 Eigenvalues --- 0.02541 0.03705 0.04649 0.05339 0.05470 Eigenvalues --- 0.05725 0.06354 0.06549 0.07273 0.07425 Eigenvalues --- 0.08029 0.08358 0.09262 0.12599 0.13009 Eigenvalues --- 0.15164 0.15660 0.15876 0.15906 0.15974 Eigenvalues --- 0.15999 0.16005 0.16008 0.16043 0.16158 Eigenvalues --- 0.16195 0.16445 0.19067 0.21129 0.22038 Eigenvalues --- 0.22975 0.23254 0.23331 0.23544 0.23755 Eigenvalues --- 0.23982 0.24332 0.24675 0.24828 0.24955 Eigenvalues --- 0.25167 0.25304 0.25584 0.25849 0.25949 Eigenvalues --- 0.27022 0.29274 0.32876 0.33394 0.34387 Eigenvalues --- 0.34466 0.34912 0.34999 0.35266 0.35293 Eigenvalues --- 0.35312 0.35388 0.35462 0.35590 0.35750 Eigenvalues --- 0.35898 0.35981 0.36396 0.37389 0.39688 Eigenvalues --- 0.40631 0.41150 0.41795 0.42064 0.42353 Eigenvalues --- 0.43092 0.43834 0.44739 0.45183 0.45438 Eigenvalues --- 0.45881 0.46444 0.46605 0.46863 0.48555 Eigenvalues --- 0.49113 0.51389 0.52163 0.52304 0.52851 Eigenvalues --- 0.53625 0.54071 0.55318 0.56878 0.57380 Eigenvalues --- 0.60298 0.66536 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.35868289D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.75962276D-04 Skip linear search -- no minimum in search direction. 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 3.36089 0.00000 0.00000 0.00000 0.00000 3.36089 R2 3.19270 -0.00000 0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 -0.00000 0.00000 -0.00000 -0.00000 2.54692 R4 2.58990 0.00000 0.00000 0.00000 0.00000 2.58990 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82715 R6 2.66754 -0.00000 0.00000 0.00000 0.00000 2.66754 R7 2.56907 0.00000 0.00000 0.00000 0.00000 2.56907 R8 2.49406 -0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 0.00000 0.00000 0.00000 0.00000 2.54515 R12 2.71828 -0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 0.00000 -0.00000 -0.00000 2.53403 R14 2.53265 0.00000 0.00000 0.00000 0.00000 2.53265 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R18 2.92640 -0.00000 0.00000 -0.00000 -0.00000 2.92640 R19 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.78694 0.00000 0.00000 0.00000 0.00000 2.78694 R23 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R24 2.63686 0.00000 0.00000 0.00000 0.00000 2.63686 R25 2.62449 -0.00000 0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R28 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 0.00000 0.00000 0.00000 0.00000 2.58400 R31 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R32 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R33 2.64851 -0.00000 0.00000 -0.00000 -0.00000 2.64851 R34 2.04493 -0.00000 0.00000 -0.00000 -0.00000 2.04493 R35 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R36 2.64937 -0.00000 0.00000 0.00000 0.00000 2.64937 R37 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R38 2.62046 -0.00000 0.00000 -0.00000 -0.00000 2.62046 R39 2.05053 -0.00000 0.00000 -0.00000 -0.00000 2.05053 R40 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R41 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R42 2.65022 -0.00000 0.00000 -0.00000 -0.00000 2.65022 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R45 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R46 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A3 1.78699 0.00000 0.00000 0.00000 0.00000 1.78699 A4 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A5 1.91663 -0.00000 0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A7 2.24950 0.00000 0.00000 0.00000 0.00000 2.24950 A8 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A9 2.01153 0.00000 0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A12 1.92514 -0.00000 0.00000 0.00000 0.00000 1.92515 A13 2.21921 0.00000 0.00000 0.00000 0.00000 2.21921 A14 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A15 1.93126 -0.00000 0.00000 -0.00000 -0.00000 1.93126 A16 1.88032 0.00000 0.00000 0.00000 0.00000 1.88032 A17 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A18 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A19 1.88910 0.00000 0.00000 -0.00000 -0.00000 1.88910 A20 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A21 1.82865 0.00000 0.00000 0.00000 0.00000 1.82865 A22 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A23 1.96037 -0.00000 0.00000 0.00000 0.00000 1.96037 A24 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A25 1.94953 0.00000 0.00000 0.00000 0.00000 1.94954 A26 1.86808 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01250 A46 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A47 2.19508 0.00000 0.00000 0.00000 0.00000 2.19508 A48 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A49 1.94941 0.00000 0.00000 0.00000 0.00000 1.94941 A50 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A51 2.23134 -0.00000 0.00000 0.00000 0.00000 2.23134 A52 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 2.18661 0.00000 0.00000 0.00000 0.00000 2.18661 A55 2.12177 0.00000 0.00000 0.00000 0.00000 2.12178 A56 2.07950 0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A58 2.10454 -0.00000 0.00000 0.00000 0.00000 2.10454 A59 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A60 2.07189 0.00000 0.00000 -0.00000 -0.00000 2.07189 A61 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A62 2.10212 -0.00000 0.00000 -0.00000 -0.00000 2.10212 A63 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A64 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A65 2.09113 -0.00000 0.00000 0.00000 0.00000 2.09113 A66 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A67 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.10289 -0.00000 0.00000 -0.00000 -0.00000 2.10289 A70 2.10511 -0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 A72 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D1 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D2 3.07850 0.00000 0.00000 0.00000 0.00000 3.07850 D3 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D4 3.12524 0.00000 0.00000 0.00000 0.00000 3.12524 D5 -2.87944 0.00000 0.00000 0.00000 0.00000 -2.87944 D6 -0.81726 -0.00000 0.00000 0.00000 0.00000 -0.81726 D7 1.28417 -0.00000 0.00000 0.00000 0.00000 1.28417 D8 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D9 3.13664 -0.00000 0.00000 0.00000 0.00000 3.13664 D10 -0.01150 -0.00000 0.00000 -0.00000 -0.00000 -0.01150 D11 3.12957 -0.00000 0.00000 -0.00000 -0.00000 3.12957 D12 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01221 D13 -3.02546 0.00000 0.00000 0.00000 0.00000 -3.02546 D14 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01573 -0.00000 0.00000 -0.00000 -0.00000 0.01573 D17 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12537 D18 3.01563 -0.00000 0.00000 -0.00000 -0.00000 3.01563 D19 -0.12547 -0.00000 0.00000 -0.00000 -0.00000 -0.12547 D20 1.74802 0.00000 0.00000 0.00000 0.00000 1.74802 D21 -0.36167 0.00000 0.00000 0.00000 0.00000 -0.36167 D22 -2.45015 0.00000 0.00000 0.00000 0.00000 -2.45015 D23 -1.23827 0.00000 0.00000 0.00000 0.00000 -1.23827 D24 2.93523 0.00000 0.00000 0.00000 0.00000 2.93523 D25 0.84675 0.00000 0.00000 0.00000 0.00000 0.84675 D26 0.01238 -0.00000 0.00000 -0.00000 -0.00000 0.01238 D27 -3.07587 -0.00000 0.00000 -0.00000 -0.00000 -3.07587 D28 -0.01271 -0.00000 0.00000 0.00000 0.00000 -0.01271 D29 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D30 1.20775 -0.00000 0.00000 -0.00000 -0.00000 1.20775 D31 -0.88626 0.00000 0.00000 -0.00000 -0.00000 -0.88626 D32 -2.94876 0.00000 0.00000 0.00000 0.00000 -2.94876 D33 -2.99449 -0.00000 0.00000 -0.00000 -0.00000 -2.99449 D34 1.19468 0.00000 0.00000 -0.00000 -0.00000 1.19468 D35 -0.86781 0.00000 0.00000 0.00000 0.00000 -0.86781 D36 -0.89436 -0.00000 0.00000 -0.00000 -0.00000 -0.89436 D37 -2.98836 0.00000 0.00000 -0.00000 -0.00000 -2.98836 D38 1.23232 -0.00000 0.00000 0.00000 0.00000 1.23232 D39 -0.08455 -0.00000 0.00000 0.00000 0.00000 -0.08455 D40 -3.11788 -0.00000 0.00000 0.00000 0.00000 -3.11788 D41 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 D42 -1.10201 -0.00000 0.00000 0.00000 0.00000 -1.10201 D43 -2.23899 0.00000 0.00000 0.00000 0.00000 -2.23899 D44 1.01087 0.00000 0.00000 0.00000 0.00000 1.01087 D45 0.13166 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-0.00000 -0.00000 -3.10532 D64 0.08933 -0.00000 0.00000 0.00000 0.00000 0.08933 D65 0.08866 0.00000 0.00000 0.00000 0.00000 0.08866 D66 -2.99987 0.00000 0.00000 0.00000 0.00000 -2.99987 D67 -0.03864 -0.00000 0.00000 -0.00000 -0.00000 -0.03864 D68 3.04733 -0.00000 0.00000 -0.00000 -0.00000 3.04733 D69 3.04166 0.00000 0.00000 0.00000 0.00000 3.04166 D70 -0.04356 0.00000 0.00000 0.00000 0.00000 -0.04356 D71 0.07045 -0.00000 0.00000 0.00000 0.00000 0.07045 D72 -3.13179 0.00000 0.00000 0.00000 0.00000 -3.13179 D73 -3.07103 -0.00000 0.00000 -0.00000 -0.00000 -3.07103 D74 0.00991 -0.00000 0.00000 0.00000 0.00000 0.00991 D75 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D76 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D77 -3.11657 -0.00000 0.00000 -0.00000 -0.00000 -3.11657 D78 0.00981 -0.00000 0.00000 -0.00000 -0.00000 0.00981 D79 -2.98830 -0.00000 0.00000 -0.00001 -0.00001 -2.98830 D80 0.15105 -0.00000 0.00000 -0.00001 -0.00001 0.15104 D81 0.16928 -0.00000 0.00000 -0.00001 -0.00001 0.16927 D82 -2.97456 -0.00000 0.00000 -0.00001 -0.00001 -2.97457 D83 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D84 0.01557 0.00000 0.00000 -0.00000 -0.00000 0.01557 D85 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D86 -3.12377 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D89 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D90 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D91 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D92 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D93 3.12723 -0.00000 0.00000 0.00000 0.00000 3.12723 D94 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D95 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D96 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D97 3.13558 -0.00000 0.00000 0.00000 0.00000 3.13558 D98 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D99 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D102 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D103 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D104 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D105 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D106 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.071378D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183765 5.328636 7.763335 2 9 0 -0.089061 7.404442 1.280560 3 9 0 2.988086 10.137063 4.855072 4 8 0 2.691307 5.904016 5.077231 5 1 0 1.741231 5.732901 5.023017 6 7 0 4.833617 6.200562 1.547250 7 7 0 4.813876 8.211979 2.584608 8 7 0 4.680241 7.210780 3.482534 9 7 0 1.873324 7.710289 8.780515 10 7 0 -0.074327 9.164257 15.980662 11 6 0 4.905560 7.554195 1.443687 12 6 0 4.682596 6.023647 2.846390 13 6 0 4.404231 7.493591 4.865641 14 6 0 2.899386 7.296867 5.173623 15 6 0 2.052570 8.086669 4.122558 16 6 0 1.301503 7.383952 3.176866 17 6 0 0.628672 8.092874 2.190183 18 6 0 0.631661 9.491722 2.160090 19 6 0 1.411712 10.164975 3.078563 20 6 0 2.124715 9.476430 4.020529 21 6 0 2.541071 7.826078 6.502736 22 6 0 2.189546 7.101982 7.628074 23 6 0 1.761167 5.487638 9.391389 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207624 6.438967 12.203642 27 6 0 0.858986 6.911607 13.459815 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649894 9.155629 12.546484 30 6 0 0.998929 8.672480 11.295338 31 6 0 0.218187 8.765157 14.928375 32 1 0 5.036830 8.070304 0.502521 33 1 0 4.572717 5.084883 3.368154 34 1 0 1.276769 6.301074 3.148644 35 1 0 -0.018977 9.998647 1.447539 36 1 0 2.549473 8.903364 6.628486 37 1 0 1.601573 4.610551 10.004782 38 1 0 1.435420 5.384347 12.088251 39 1 0 0.806851 6.235368 14.306602 40 1 0 0.431293 10.208915 12.688531 41 1 0 1.057631 9.344146 10.445686 42 1 0 4.701123 8.521989 5.059196 43 1 0 4.975486 6.815768 5.504499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176425 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249250 0.000000 5 H 2.805105 4.488875 4.580339 0.966884 0.000000 6 N 6.813346 5.074762 5.462940 4.139831 4.675737 7 N 6.484626 5.137261 3.492058 4.005641 4.640347 8 N 5.300954 5.256656 3.648340 2.864707 3.632492 9 N 2.608314 7.758468 4.747740 4.200718 4.248095 10 N 9.345343 14.805073 11.580306 11.711649 11.624993 11 C 7.231821 4.999527 4.688866 4.563842 5.112895 12 C 5.559096 5.208370 4.881225 2.992690 3.670676 13 C 4.244306 5.748950 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951922 15 C 4.569378 3.623391 2.369786 2.466447 2.539288 16 C 5.102784 2.351609 3.638758 2.780854 2.515473 17 C 6.412437 1.347773 4.104531 4.169006 3.851260 18 C 7.150991 2.376921 3.637600 5.061965 4.853477 19 C 6.777413 3.620176 2.375230 4.877275 4.851058 20 C 5.587153 4.086730 1.370514 3.768260 3.894362 21 C 2.820282 5.862294 2.873199 2.397698 2.685275 22 C 1.778506 6.750886 4.187951 2.862462 2.976860 23 C 1.689506 8.537156 6.610648 4.432888 4.375298 24 C 2.563044 8.679901 6.070797 4.894353 4.870596 25 C 3.991810 9.922583 7.071687 6.351711 6.303196 26 C 4.679958 11.042067 8.417092 7.298851 7.234960 27 C 6.058937 12.226035 9.432828 8.639466 8.564302 28 C 6.762025 12.402507 9.293102 9.127516 9.053676 29 C 6.314835 11.425137 8.098653 8.398220 8.337184 30 C 5.006014 10.153197 6.897737 7.013800 6.966646 31 C 8.186023 13.718922 10.536883 10.552132 10.470452 32 H 8.268987 5.227186 5.235795 5.578732 6.062946 33 H 5.008405 5.609864 5.499683 2.670510 3.343024 34 H 4.802463 2.563718 4.533797 2.424462 2.012912 35 H 8.157840 2.600518 4.546742 6.106251 5.837719 36 H 3.768329 6.148897 2.204403 3.379733 3.644533 37 H 2.424599 9.315370 7.680122 5.209735 5.108538 38 H 4.389535 11.100045 8.793063 7.141548 7.080434 39 H 6.747769 13.109048 10.455258 9.425617 9.344008 40 H 7.151632 11.759152 8.240476 9.031706 8.972779 41 H 4.958578 9.438055 5.967439 6.582074 6.550858 42 H 4.883335 6.202650 2.363182 3.300526 4.067098 43 H 3.886851 6.621014 3.924604 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960072 6.876613 6.016386 0.000000 10 N 15.530448 14.291804 13.513889 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778688 14.317851 13 C 3.587201 2.426314 1.438453 4.666765 12.099269 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233655 3.163195 2.842792 4.676576 12.095434 16 C 4.065943 3.656934 3.396954 5.642195 12.999985 17 C 4.655725 4.205436 4.343211 6.717739 13.849888 18 C 5.372499 4.394187 4.831414 6.967443 13.842467 19 C 5.456275 3.953848 4.424223 6.225016 13.025894 20 C 4.917984 3.300347 3.457357 5.083298 12.164622 21 C 5.696921 4.546020 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837448 1.340953 8.896282 23 C 8.454510 7.941873 6.812106 2.307797 7.765635 24 C 8.839937 7.971482 6.990239 1.340223 6.855317 25 C 10.260476 9.271321 8.350315 2.435212 5.386024 26 C 11.258923 10.424703 9.418730 3.711766 4.830786 27 C 12.578255 11.644839 10.688201 4.854135 3.507161 28 C 12.981331 11.834324 11.001144 5.055514 2.592707 29 C 12.133388 10.838275 10.108478 4.215247 3.509722 30 C 10.762919 9.520646 8.759482 2.831026 4.831769 31 C 14.385196 13.183132 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593416 14.046767 34 H 3.902017 4.059658 3.538739 5.836072 13.216806 35 H 6.163041 5.276513 5.830615 7.911380 14.557161 36 H 6.192044 4.685988 4.159570 2.551830 9.716769 37 H 9.192611 8.851450 7.666753 3.343809 7.697794 38 H 11.105253 10.475147 9.376730 4.067294 5.631867 39 H 13.379728 12.544656 11.537548 5.818109 3.486739 40 H 12.632320 11.193037 10.573210 4.857487 3.490714 41 H 10.164760 8.785654 8.133881 2.471363 5.652403 42 H 4.211929 2.496479 2.050748 4.743787 11.937163 43 H 4.007296 3.240569 2.081236 4.599550 11.864486 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243038 3.196395 1.548584 0.000000 15 C 3.949612 3.577946 2.536577 1.563848 0.000000 16 C 4.002764 3.659430 3.534247 2.558877 1.397228 17 C 4.374838 4.598544 4.666054 3.832843 2.400333 18 C 4.746942 5.376674 5.054188 4.363639 2.800792 19 C 4.657893 5.282347 4.391482 3.850778 2.412464 20 C 4.250670 4.454555 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502398 1.474786 2.443724 22 C 6.769629 5.499328 3.562194 2.562457 3.643764 23 C 8.793398 7.187424 5.611777 4.728468 5.882216 24 C 8.968999 7.601940 5.664441 4.784629 5.796374 25 C 10.325298 9.027562 6.983484 6.151692 7.070852 26 C 11.432196 9.990299 8.073214 7.281430 8.290523 27 C 12.695473 11.316062 9.314897 8.542403 9.486295 28 C 12.956327 11.760044 9.599251 8.827943 9.627512 29 C 11.997808 10.961926 8.709350 7.929331 8.606551 30 C 10.656799 9.590122 7.370676 6.555871 7.273384 31 C 14.327412 13.168948 10.972624 10.222519 10.981394 32 H 1.081384 3.131774 4.446301 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309475 3.991364 34 H 4.200633 3.430449 3.761807 2.779393 2.176861 35 H 5.497857 6.313652 6.125643 5.449785 3.886218 36 H 5.852653 5.210300 2.921508 2.195426 2.682085 37 H 9.637102 7.920361 6.525151 5.678091 6.847435 38 H 11.404247 9.816559 8.088810 7.322091 8.434197 39 H 13.564413 12.099697 10.181160 9.429570 10.425636 40 H 12.390042 11.509031 9.184490 8.428841 8.972646 41 H 9.952209 9.050711 6.764702 5.947946 6.523274 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576788 4.725099 5.027802 4.297773 3.009712 22 C 4.547679 5.743593 6.167392 5.539405 4.319328 23 C 6.513647 7.741265 8.342672 7.864565 6.699909 24 C 6.621711 7.747286 8.121182 7.475923 6.343605 25 C 7.931479 8.975593 9.232547 8.522657 7.459071 26 C 9.076590 10.165626 10.513039 9.858592 8.776706 27 C 10.303299 11.333713 11.592777 10.893131 9.863089 28 C 10.520437 11.445944 11.539077 10.756477 9.811715 29 C 9.557886 10.410710 10.391847 9.551998 8.658518 30 C 8.225658 9.131094 9.179260 8.361418 7.405173 31 C 11.881888 12.762524 12.795623 11.991749 11.096030 32 H 4.644983 4.720230 4.916653 4.915804 4.778491 33 H 4.002893 5.098148 6.034200 5.990255 5.069910 34 H 1.083528 2.132891 3.402006 3.866892 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972370 4.903560 4.898033 3.935494 2.703750 37 H 7.375787 8.610521 9.290090 8.880326 7.730572 38 H 9.133955 10.293625 10.774272 10.199482 9.072398 39 H 11.199774 12.259269 12.576656 11.911193 10.864831 40 H 9.960395 10.711298 10.554743 9.659950 8.862194 41 H 7.532435 8.360802 8.297851 7.421161 6.514508 42 H 4.049162 5.000024 5.089767 4.176427 2.937289 43 H 4.386212 5.613420 6.100378 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401529 0.000000 25 C 4.802847 3.603182 2.550137 1.469543 0.000000 26 C 6.016850 4.726476 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212290 4.262640 2.793318 29 C 6.470792 5.547860 4.964243 3.756012 2.422450 30 C 5.105255 4.163275 3.788040 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818967 9.943873 11.277235 33 H 4.633286 5.281582 6.659308 7.251509 8.701140 34 H 3.895385 4.641111 6.314126 6.649517 8.023117 35 H 6.068684 7.174069 9.307141 9.054997 10.111021 36 H 1.084633 2.091340 4.463434 3.867730 4.921082 37 H 4.846297 3.493090 1.082129 2.235250 2.934689 38 H 6.195360 4.838610 2.718426 2.744051 2.167155 39 H 8.150963 6.874998 5.062522 4.654551 3.407393 40 H 6.956518 6.192957 5.910175 4.626228 3.408165 41 H 4.477943 3.774582 4.059453 2.666472 2.149922 42 H 2.689596 3.863104 6.051324 5.862682 7.054624 43 H 2.818436 3.514677 5.215716 5.410831 6.731279 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419352 13.663398 13.869988 12.863910 11.539157 33 H 9.551085 10.907353 11.468611 10.779669 9.406543 34 H 9.056311 10.337676 10.692766 9.841791 8.489369 35 H 11.396035 12.433640 12.322954 11.150993 9.988693 36 H 6.241488 7.313816 7.305463 6.220510 4.923109 37 H 2.886743 4.217055 5.257671 5.293739 4.304414 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221108 9.376873 9.518494 8.536594 7.253851 43 H 7.695276 8.957780 9.357610 8.589252 7.265962 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889727 4.164132 0.000000 34 H 12.081157 4.926480 3.520025 0.000000 35 H 13.539228 5.492974 6.994105 4.271389 0.000000 36 H 8.622190 6.663961 5.413324 4.527801 5.885473 37 H 6.589103 10.680068 7.286804 7.068945 10.241297 38 H 4.580158 12.426329 9.272130 8.987887 11.688960 39 H 2.670760 14.553774 11.625618 11.168041 13.423850 40 H 2.673341 13.201647 11.413875 10.343863 11.251972 41 H 4.597217 10.785324 8.977115 7.909179 9.085929 42 H 10.842349 4.591297 3.832729 4.506537 6.124046 43 H 10.735058 5.157267 2.778876 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590419 2.228723 0.000000 39 H 8.313146 4.666612 2.457726 0.000000 40 H 6.550978 6.317733 4.964380 4.306771 0.000000 41 H 4.122001 4.785101 4.303575 4.963272 2.484046 42 H 2.690300 7.026050 8.361652 10.291185 8.904152 43 H 3.392189 6.041426 7.610967 9.756608 9.152785 41 42 43 41 H 0.000000 42 H 6.554788 0.000000 43 H 6.793939 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396590 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297904613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849744991 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2433 2188. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 894 530. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000000084 -0.000000293 2 9 -0.000000624 -0.000000008 0.000000336 3 9 -0.000000724 0.000000285 0.000000069 4 8 0.000000176 0.000000248 -0.000000186 5 1 0.000000044 0.000000037 -0.000000059 6 7 -0.000000404 0.000000875 -0.000000439 7 7 -0.000000665 0.000000795 -0.000000302 8 7 -0.000000342 0.000000729 -0.000000348 9 7 0.000000204 0.000000049 0.000000038 10 7 0.000000836 -0.000001039 0.000000372 11 6 -0.000000681 0.000000911 -0.000000319 12 6 -0.000000211 0.000000756 -0.000000425 13 6 -0.000000272 0.000000550 -0.000000326 14 6 -0.000000082 0.000000234 -0.000000255 15 6 -0.000000512 0.000000256 -0.000000021 16 6 -0.000000475 0.000000050 0.000000048 17 6 -0.000000637 0.000000218 0.000000239 18 6 -0.000000748 0.000000393 0.000000567 19 6 -0.000001099 -0.000000932 0.000000170 20 6 -0.000000906 0.000000612 -0.000000076 21 6 -0.000000043 0.000000145 -0.000000188 22 6 0.000000145 -0.000000166 0.000000053 23 6 0.000000694 -0.000000277 0.000000030 24 6 0.000000489 -0.000000442 0.000000124 25 6 0.000000575 -0.000000428 0.000000106 26 6 0.000000883 -0.000000553 0.000000082 27 6 0.000000960 -0.000000697 0.000000116 28 6 0.000000720 -0.000000775 0.000000218 29 6 0.000000394 -0.000000647 0.000000292 30 6 0.000000335 -0.000000489 0.000000202 31 6 0.000000753 -0.000000871 0.000000409 32 1 -0.000000895 0.000000972 -0.000000323 33 1 0.000000039 0.000000686 -0.000000457 34 1 -0.000000219 0.000000071 0.000000036 35 1 -0.000001114 -0.000000133 0.000000492 36 1 -0.000000296 0.000000196 0.000000064 37 1 0.000000950 -0.000000378 -0.000000080 38 1 0.000001095 -0.000000511 -0.000000064 39 1 0.000001199 -0.000000759 0.000000096 40 1 0.000000203 -0.000000702 0.000000391 41 1 0.000000096 -0.000000435 0.000000227 42 1 -0.000000421 0.000000640 -0.000000241 43 1 -0.000000004 0.000000618 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000672 RMS 0.000000079 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 33 Trust test= 0.00D+00 RLast= 1.48D-05 DXMaxT set to 9.75D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00235 0.00563 0.00637 0.01087 Eigenvalues --- 0.01309 0.01380 0.01510 0.01576 0.01796 Eigenvalues --- 0.01826 0.01841 0.01916 0.02020 0.02056 Eigenvalues --- 0.02063 0.02109 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02175 0.02196 0.02201 0.02244 Eigenvalues --- 0.02289 0.02355 0.02382 0.02458 0.02459 Eigenvalues --- 0.02548 0.03705 0.04646 0.05335 0.05474 Eigenvalues --- 0.05735 0.06373 0.06556 0.07299 0.07475 Eigenvalues --- 0.08006 0.08358 0.09249 0.12566 0.13157 Eigenvalues --- 0.15229 0.15698 0.15864 0.15900 0.15976 Eigenvalues --- 0.16000 0.16005 0.16008 0.16038 0.16149 Eigenvalues --- 0.16191 0.16470 0.19273 0.21269 0.22038 Eigenvalues --- 0.22976 0.23261 0.23353 0.23575 0.23766 Eigenvalues --- 0.23984 0.24343 0.24644 0.24838 0.24962 Eigenvalues --- 0.25183 0.25321 0.25601 0.25863 0.25992 Eigenvalues --- 0.27058 0.29296 0.32836 0.33374 0.34377 Eigenvalues --- 0.34451 0.34911 0.35015 0.35271 0.35295 Eigenvalues --- 0.35313 0.35388 0.35461 0.35589 0.35748 Eigenvalues --- 0.35883 0.35986 0.36366 0.37448 0.39945 Eigenvalues --- 0.40626 0.41165 0.41824 0.42049 0.42355 Eigenvalues --- 0.43307 0.43878 0.44729 0.45062 0.45437 Eigenvalues --- 0.45893 0.46481 0.46606 0.46867 0.48559 Eigenvalues --- 0.49458 0.51422 0.52150 0.52301 0.52902 Eigenvalues --- 0.53630 0.54151 0.55435 0.56931 0.57506 Eigenvalues --- 0.60294 0.66587 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.10226036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.80148885D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 0.00000 0.00000 0.00000 3.36089 R2 3.19270 0.00000 0.00000 0.00000 0.00000 3.19271 R3 2.54692 -0.00000 0.00000 -0.00000 -0.00000 2.54692 R4 2.58990 0.00000 0.00000 -0.00000 -0.00000 2.58989 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82715 R6 2.66754 -0.00000 0.00000 0.00000 0.00000 2.66754 R7 2.56907 0.00000 0.00000 0.00000 0.00000 2.56907 R8 2.49406 0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 -0.00000 0.00000 0.00000 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 0.00000 0.00000 0.00000 0.00000 2.54515 R12 2.71828 -0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 0.00000 0.00000 0.00000 2.53403 R14 2.53265 0.00000 0.00000 0.00000 0.00000 2.53266 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R18 2.92640 -0.00000 0.00000 -0.00000 -0.00000 2.92640 R19 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.78694 0.00000 0.00000 0.00000 0.00000 2.78694 R23 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R24 2.63686 -0.00000 0.00000 -0.00000 -0.00000 2.63686 R25 2.62449 -0.00000 0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R28 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 -0.00000 0.00000 -0.00000 -0.00000 2.58400 R31 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R32 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R33 2.64851 0.00000 0.00000 -0.00000 -0.00000 2.64850 R34 2.04493 0.00000 0.00000 0.00000 0.00000 2.04493 R35 2.77703 0.00000 0.00000 -0.00000 -0.00000 2.77703 R36 2.64937 0.00000 0.00000 -0.00000 -0.00000 2.64937 R37 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R38 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R39 2.05053 0.00000 0.00000 0.00000 0.00000 2.05053 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R42 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R45 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R46 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A3 1.78699 -0.00000 0.00000 0.00000 0.00000 1.78699 A4 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A5 1.91663 0.00000 0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A7 2.24950 -0.00000 0.00000 0.00000 0.00000 2.24950 A8 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A9 2.01153 0.00000 0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A12 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92514 A13 2.21921 0.00000 0.00000 0.00000 0.00000 2.21921 A14 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A15 1.93126 0.00000 0.00000 0.00000 0.00000 1.93126 A16 1.88032 0.00000 0.00000 0.00000 0.00000 1.88032 A17 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A18 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A19 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A20 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A21 1.82865 -0.00000 0.00000 -0.00000 -0.00000 1.82865 A22 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A23 1.96037 -0.00000 0.00000 -0.00000 -0.00000 1.96037 A24 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A25 1.94954 0.00000 0.00000 0.00000 0.00000 1.94954 A26 1.86808 -0.00000 0.00000 -0.00000 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-2.97445 D83 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D84 0.01557 0.00000 0.00000 0.00001 0.00001 0.01558 D85 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12377 0.00000 0.00000 0.00001 0.00001 -3.12376 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D88 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D89 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D90 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D91 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D93 3.12723 -0.00000 0.00000 -0.00001 -0.00001 3.12722 D94 -0.01000 -0.00000 0.00000 -0.00001 -0.00001 -0.01001 D95 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13557 D98 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D99 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D103 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D104 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D106 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.323985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183740 5.328635 7.763333 2 9 0 -0.089060 7.404503 1.280556 3 9 0 2.988134 10.137057 4.855078 4 8 0 2.691277 5.904014 5.077225 5 1 0 1.741197 5.732917 5.023016 6 7 0 4.833593 6.200535 1.547245 7 7 0 4.813892 8.211948 2.584612 8 7 0 4.680236 7.210748 3.482534 9 7 0 1.873328 7.710291 8.780516 10 7 0 -0.074344 9.164248 15.980662 11 6 0 4.905563 7.554168 1.443688 12 6 0 4.682567 6.023618 2.846384 13 6 0 4.404230 7.493559 4.865641 14 6 0 2.899381 7.296862 5.173622 15 6 0 2.052580 8.086682 4.122558 16 6 0 1.301501 7.383982 3.176864 17 6 0 0.628685 8.092919 2.190181 18 6 0 0.631700 9.491767 2.160092 19 6 0 1.411763 10.165001 3.078568 20 6 0 2.124753 9.476442 4.020533 21 6 0 2.541073 7.826074 6.502736 22 6 0 2.189540 7.101981 7.628074 23 6 0 1.761150 5.487639 9.391389 24 6 0 1.642359 6.832722 9.766785 25 6 0 1.278710 7.310761 11.107975 26 6 0 1.207750 6.438990 12.203666 27 6 0 0.859108 6.911627 13.459840 28 6 0 0.577666 8.273780 13.634584 29 6 0 0.649766 9.155606 12.546460 30 6 0 0.998806 8.672460 11.295314 31 6 0 0.218176 8.765151 14.928375 32 1 0 5.036844 8.070278 0.502525 33 1 0 4.572668 5.084853 3.368144 34 1 0 1.276747 6.301104 3.148640 35 1 0 -0.018928 9.998707 1.447542 36 1 0 2.549490 8.903360 6.628488 37 1 0 1.601539 4.610555 10.004781 38 1 0 1.435654 5.384391 12.088293 39 1 0 0.807071 6.235405 14.306646 40 1 0 0.431066 10.208875 12.688489 41 1 0 1.057415 9.344111 10.445643 42 1 0 4.701141 8.521950 5.059202 43 1 0 4.975472 6.815722 5.504497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176437 0.000000 3 F 5.676788 5.450980 0.000000 4 O 2.793533 4.939275 4.249250 0.000000 5 H 2.805106 4.488881 4.580340 0.966884 0.000000 6 N 6.813345 5.074758 5.462937 4.139831 4.675742 7 N 6.484623 5.137262 3.492055 4.005643 4.640352 8 N 5.300950 5.256656 3.648338 2.864708 3.632495 9 N 2.608315 7.758471 4.747742 4.200719 4.248091 10 N 9.345339 14.805067 11.580317 11.711648 11.624982 11 C 7.231820 4.999527 4.688862 4.563843 5.112902 12 C 5.559093 5.208367 4.881223 2.992690 3.670680 13 C 4.244300 5.748950 2.998920 2.346408 3.196306 14 C 3.330565 4.909004 2.859381 1.411603 1.951921 15 C 4.569384 3.623391 2.369786 2.466447 2.539291 16 C 5.102793 2.351609 3.638758 2.780855 2.515478 17 C 6.412447 1.347773 4.104531 4.169006 3.851266 18 C 7.151001 2.376920 3.637600 5.061965 4.853481 19 C 6.777419 3.620175 2.375230 4.877273 4.851060 20 C 5.587158 4.086731 1.370513 3.768260 3.894364 21 C 2.820283 5.862294 2.873201 2.397698 2.685271 22 C 1.778506 6.750890 4.187952 2.862462 2.976856 23 C 1.689507 8.537169 6.610650 4.432890 4.375299 24 C 2.563044 8.679909 6.070799 4.894353 4.870593 25 C 3.991809 9.922588 7.071690 6.351711 6.303191 26 C 4.679958 11.042113 8.417079 7.298850 7.234973 27 C 6.058937 12.226075 9.432820 8.639465 8.564312 28 C 6.762022 12.402506 9.293109 9.127515 9.053667 29 C 6.314831 11.425096 8.098677 8.398219 8.337159 30 C 5.006009 10.153154 6.897761 7.013799 6.966619 31 C 8.186020 13.718918 10.536893 10.552131 10.470442 32 H 8.268986 5.227187 5.235791 5.578734 6.062952 33 H 5.008402 5.609858 5.499680 2.670509 3.343025 34 H 4.802471 2.563719 4.533797 2.424462 2.012918 35 H 8.157851 2.600518 4.546742 6.106252 5.837724 36 H 3.768329 6.148893 2.204405 3.379733 3.644529 37 H 2.424601 9.315384 7.680125 5.209739 5.108540 38 H 4.389535 11.100125 8.793033 7.141545 7.080463 39 H 6.747770 13.109114 10.455241 9.425617 9.344028 40 H 7.151627 11.759080 8.240515 9.031706 8.972743 41 H 4.958573 9.437971 5.967483 6.582072 6.550813 42 H 4.883328 6.202650 2.363182 3.300525 4.067098 43 H 3.886841 6.621014 3.924604 2.496261 3.444536 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960072 6.876613 6.016385 0.000000 10 N 15.530452 14.291811 13.513896 7.599310 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450418 12 C 1.319800 2.207841 1.346837 6.778688 14.317856 13 C 3.587201 2.426314 1.438453 4.666764 12.099277 14 C 4.253670 3.347492 2.457364 3.772718 11.363199 15 C 4.233652 3.163196 2.842792 4.676578 12.095436 16 C 4.065940 3.656935 3.396954 5.642197 12.999982 17 C 4.655721 4.205437 4.343210 6.717742 13.849886 18 C 5.372494 4.394187 4.831412 6.967447 13.842468 19 C 5.456268 3.953845 4.424220 6.225019 13.025899 20 C 4.917980 3.300346 3.457355 5.083301 12.164628 21 C 5.696921 4.546020 3.751834 2.376462 9.922812 22 C 6.691793 5.792733 4.837447 1.340953 8.896283 23 C 8.454509 7.941871 6.812102 2.307798 7.765629 24 C 8.839935 7.971479 6.990236 1.340223 6.855315 25 C 10.260475 9.271320 8.350313 2.435213 5.386023 26 C 11.258903 10.424675 9.418700 3.711759 4.830786 27 C 12.578239 11.644816 10.688177 4.854130 3.507160 28 C 12.981333 11.834327 11.001147 5.055515 2.592707 29 C 12.133407 10.838305 10.108507 4.215255 3.509722 30 C 10.762938 9.520676 8.759512 2.831036 4.831769 31 C 14.385199 13.183138 12.382787 6.453559 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336882 33 H 2.151395 3.232775 2.131686 6.593416 14.046771 34 H 3.902016 4.059661 3.538740 5.836073 13.216801 35 H 6.163035 5.276512 5.830613 7.911383 14.557161 36 H 6.192044 4.685990 4.159572 2.551830 9.716775 37 H 9.192613 8.851450 7.666752 3.343809 7.697782 38 H 11.105213 10.475090 9.376672 4.067279 5.631869 39 H 13.379701 12.544617 11.537508 5.818101 3.486738 40 H 12.632353 11.193087 10.573259 4.857498 3.490714 41 H 10.164795 8.785711 8.133938 2.471381 5.652403 42 H 4.211929 2.496479 2.050748 4.743785 11.937172 43 H 4.007297 3.240569 2.081236 4.599549 11.864494 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949611 3.577944 2.536577 1.563849 0.000000 16 C 4.002764 3.659428 3.534247 2.558877 1.397228 17 C 4.374836 4.598540 4.666054 3.832843 2.400333 18 C 4.746939 5.376670 5.054188 4.363639 2.800792 19 C 4.657888 5.282341 4.391480 3.850777 2.412462 20 C 4.250667 4.454552 3.137204 2.584614 1.395367 21 C 5.590949 4.604753 2.502399 1.474787 2.443725 22 C 6.769629 5.499327 3.562193 2.562457 3.643767 23 C 8.793397 7.187422 5.611772 4.728469 5.882222 24 C 8.968998 7.601937 5.664437 4.784629 5.796377 25 C 10.325297 9.027561 6.983482 6.151693 7.070855 26 C 11.432173 9.990276 8.073179 7.281421 8.290533 27 C 12.695455 11.316044 9.314869 8.542397 9.486305 28 C 12.956329 11.760046 9.599255 8.827945 9.627513 29 C 11.997831 10.961948 8.709385 7.929341 8.606545 30 C 10.656822 9.590144 7.370713 6.555881 7.273377 31 C 14.327416 13.168952 10.972630 10.222522 10.981395 32 H 1.081384 3.131774 4.446300 5.194811 4.691560 33 H 3.148312 1.079625 2.841255 3.309474 3.991360 34 H 4.200635 3.430447 3.761807 2.779393 2.176861 35 H 5.497853 6.313647 6.125642 5.449785 3.886218 36 H 5.852653 5.210301 2.921512 2.195427 2.682083 37 H 9.637103 7.920362 6.525148 5.678093 6.847441 38 H 11.404201 9.816513 8.088741 7.322071 8.434211 39 H 13.564382 12.099666 10.181114 9.429559 10.425650 40 H 12.390082 11.509068 9.184548 8.428857 8.972635 41 H 9.952252 9.050753 6.764771 5.947964 6.523257 42 H 3.748377 3.337450 1.087755 2.181805 2.842821 43 H 4.127997 2.789048 1.092665 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784940 2.386622 1.380340 0.000000 20 C 2.401647 2.739077 2.385515 1.367394 0.000000 21 C 3.576788 4.725099 5.027802 4.297772 3.009712 22 C 4.547682 5.743597 6.167396 5.539407 4.319330 23 C 6.513657 7.741276 8.342683 7.864572 6.699914 24 C 6.621717 7.747293 8.121190 7.475928 6.343608 25 C 7.931483 8.975598 9.232553 8.522662 7.459075 26 C 9.076617 10.165662 10.513071 9.858610 8.776712 27 C 10.303322 11.333744 11.592806 10.893148 9.863096 28 C 10.520437 11.445945 11.539080 10.756482 9.811720 29 C 9.557863 10.410680 10.391823 9.551989 8.658519 30 C 8.225633 9.131062 9.179233 8.361407 7.405173 31 C 11.881887 12.762523 12.795625 11.991754 11.096035 32 H 4.644984 4.720230 4.916650 4.915799 4.778488 33 H 4.002888 5.098143 6.034195 5.990249 5.069906 34 H 1.083528 2.132892 3.402006 3.866890 3.400306 35 H 3.401598 2.145447 1.089968 2.175954 3.389455 36 H 3.972367 4.903557 4.898030 3.935491 2.703748 37 H 7.375797 8.610533 9.290101 8.880333 7.730578 38 H 9.133999 10.293684 10.774324 10.199507 9.072403 39 H 11.199810 12.259319 12.576702 11.911218 10.864839 40 H 9.960356 10.711246 10.554698 9.659931 8.862195 41 H 7.532386 8.360737 8.297794 7.421133 6.514504 42 H 4.049163 5.000024 5.089767 4.176426 2.937288 43 H 4.386212 5.613419 6.100378 5.459196 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797483 2.428765 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802847 3.603182 2.550135 1.469542 0.000000 26 C 6.016840 4.726470 3.019970 2.506452 1.401984 27 C 7.215714 5.984629 4.403829 3.776026 2.422115 28 C 7.410713 6.328461 5.212285 4.262639 2.793317 29 C 6.470804 5.547865 4.964235 3.756012 2.422449 30 C 5.105268 4.163281 3.788031 2.476933 1.402735 31 C 8.790285 7.742533 6.616726 5.692503 4.223202 32 H 6.503156 7.734221 9.818967 9.943871 11.277234 33 H 4.633286 5.281581 6.659306 7.251507 8.701139 34 H 3.895384 4.641113 6.314135 6.649521 8.023119 35 H 6.068684 7.174073 9.307154 9.055005 10.111028 36 H 1.084633 2.091340 4.463435 3.867730 4.921083 37 H 4.846299 3.493092 1.082129 2.235249 2.934684 38 H 6.195338 4.838596 2.718436 2.744047 2.167154 39 H 8.150951 6.874991 5.062526 4.654550 3.407393 40 H 6.956537 6.192966 5.910165 4.626229 3.408164 41 H 4.477967 3.774593 4.059442 2.666473 2.149922 42 H 2.689596 3.863102 6.051317 5.862676 7.054621 43 H 2.818437 3.514674 5.215707 5.410824 6.731276 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431775 1.402437 0.000000 30 C 2.420155 2.793783 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419330 13.663380 13.869991 12.863932 11.539179 33 H 9.551063 10.907335 11.468613 10.779688 9.406563 34 H 9.056339 10.337699 10.692763 9.841764 8.489339 35 H 11.396075 12.433676 12.322957 11.150962 9.988659 36 H 6.241474 7.313807 7.305466 6.220528 4.923129 37 H 2.886753 4.217057 5.257661 5.293722 4.304398 38 H 1.085095 2.132135 3.387585 3.879382 3.410433 39 H 2.150468 1.084926 2.158534 3.413294 3.878676 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398967 3.878362 3.397810 2.148289 1.084662 42 H 8.221063 9.376838 9.518499 8.536639 7.253898 43 H 7.695227 8.957741 9.357614 8.589297 7.266010 31 32 33 34 35 31 C 0.000000 32 H 15.225228 0.000000 33 H 12.889729 4.164132 0.000000 34 H 12.081153 4.926483 3.520021 0.000000 35 H 13.539229 5.492970 6.994099 4.271390 0.000000 36 H 8.622195 6.663961 5.413325 4.527798 5.885469 37 H 6.589092 10.680069 7.286805 7.068955 10.241310 38 H 4.580159 12.426285 9.272085 8.987937 11.689024 39 H 2.670760 14.553745 11.625589 11.168080 13.423907 40 H 2.673341 13.201685 11.413908 10.343818 11.251913 41 H 4.597217 10.785365 8.977152 7.909124 9.085858 42 H 10.842357 4.591296 3.832730 4.506537 6.124046 43 H 10.735064 5.157267 2.778878 4.415367 7.178739 36 37 38 39 40 36 H 0.000000 37 H 5.543117 0.000000 38 H 6.590390 2.228758 0.000000 39 H 8.313129 4.666622 2.457729 0.000000 40 H 6.551007 6.317712 4.964381 4.306771 0.000000 41 H 4.122041 4.785079 4.303574 4.963272 2.484047 42 H 2.690304 7.026045 8.361567 10.291127 8.904228 43 H 3.392193 6.041419 7.610872 9.756544 9.152860 41 42 43 41 H 0.000000 42 H 6.554879 0.000000 43 H 6.794029 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396593 0.0578608 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6296828362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5848668238 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000099 0.000057 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3465 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1212 323. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000000011 0.000000020 2 9 -0.000000722 -0.000000141 0.000000183 3 9 -0.000000703 0.000000333 0.000000123 4 8 0.000000045 0.000000260 -0.000000192 5 1 0.000000163 0.000000042 -0.000000071 6 7 -0.000000400 0.000000877 -0.000000452 7 7 -0.000000628 0.000000820 -0.000000282 8 7 -0.000000392 0.000000700 -0.000000381 9 7 0.000000213 -0.000000348 0.000000078 10 7 0.000000834 -0.000001028 0.000000389 11 6 -0.000000691 0.000000864 -0.000000336 12 6 -0.000000174 0.000000756 -0.000000397 13 6 -0.000000243 0.000000582 -0.000000197 14 6 -0.000000261 0.000000258 -0.000000112 15 6 -0.000000343 -0.000000008 0.000000157 16 6 -0.000000353 0.000000105 0.000000137 17 6 -0.000000727 -0.000000107 0.000000241 18 6 -0.000001124 -0.000000239 0.000000106 19 6 -0.000000868 0.000000852 0.000000366 20 6 -0.000000688 -0.000000121 0.000000226 21 6 -0.000000142 0.000000074 0.000000122 22 6 0.000000210 0.000000019 -0.000000084 23 6 0.000000744 -0.000000174 -0.000000214 24 6 0.000000508 -0.000000225 -0.000000039 25 6 0.000000595 -0.000000470 0.000000065 26 6 0.000000897 -0.000000498 -0.000000070 27 6 0.000000937 -0.000000703 0.000000110 28 6 0.000000713 -0.000000756 0.000000229 29 6 0.000000423 -0.000000641 0.000000287 30 6 0.000000372 -0.000000588 0.000000203 31 6 0.000000774 -0.000000906 0.000000334 32 1 -0.000000899 0.000000984 -0.000000337 33 1 0.000000040 0.000000720 -0.000000470 34 1 -0.000000235 0.000000083 0.000000028 35 1 -0.000001209 -0.000000014 0.000000375 36 1 -0.000000294 0.000000024 0.000000026 37 1 0.000000988 -0.000000239 -0.000000203 38 1 0.000001039 -0.000000457 -0.000000030 39 1 0.000001171 -0.000000756 0.000000080 40 1 0.000000228 -0.000000722 0.000000396 41 1 0.000000112 -0.000000454 0.000000288 42 1 -0.000000413 0.000000599 -0.000000274 43 1 -0.000000014 0.000000653 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000067 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 34 DE= -4.77D-11 DEPred=-1.32D-11 R= 3.61D+00 Trust test= 3.61D+00 RLast= 2.32D-04 DXMaxT set to 9.75D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00040 0.00211 0.00560 0.00636 0.01079 Eigenvalues --- 0.01308 0.01372 0.01516 0.01578 0.01797 Eigenvalues --- 0.01826 0.01846 0.01909 0.02020 0.02057 Eigenvalues --- 0.02063 0.02104 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02177 0.02196 0.02201 0.02279 Eigenvalues --- 0.02288 0.02363 0.02381 0.02456 0.02460 Eigenvalues --- 0.02548 0.03726 0.04653 0.05329 0.05475 Eigenvalues --- 0.05719 0.06324 0.06550 0.07289 0.07445 Eigenvalues --- 0.08017 0.08358 0.09253 0.12600 0.13040 Eigenvalues --- 0.15177 0.15658 0.15877 0.15895 0.15978 Eigenvalues --- 0.16000 0.16005 0.16008 0.16037 0.16156 Eigenvalues --- 0.16193 0.16446 0.19191 0.21154 0.22035 Eigenvalues --- 0.22980 0.23249 0.23350 0.23588 0.23769 Eigenvalues --- 0.23982 0.24337 0.24688 0.24817 0.24958 Eigenvalues --- 0.25165 0.25351 0.25653 0.25865 0.25996 Eigenvalues --- 0.27047 0.29314 0.32745 0.33391 0.34374 Eigenvalues --- 0.34460 0.34909 0.35012 0.35270 0.35295 Eigenvalues --- 0.35313 0.35388 0.35457 0.35589 0.35752 Eigenvalues --- 0.35888 0.35984 0.36369 0.37371 0.39909 Eigenvalues --- 0.40646 0.41164 0.41846 0.42020 0.42358 Eigenvalues --- 0.43221 0.43843 0.44779 0.45064 0.45429 Eigenvalues --- 0.45885 0.46468 0.46599 0.46873 0.48573 Eigenvalues --- 0.49413 0.51420 0.52106 0.52264 0.52855 Eigenvalues --- 0.53625 0.54131 0.55245 0.56727 0.57480 Eigenvalues --- 0.60300 0.66603 1.26244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.21362052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31117 0.68883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 -0.00000 -0.00000 0.00000 -0.00000 3.36089 R2 3.19271 -0.00000 -0.00000 0.00000 -0.00000 3.19270 R3 2.54692 0.00000 0.00000 -0.00000 0.00000 2.54692 R4 2.58989 0.00000 0.00000 -0.00000 0.00000 2.58989 R5 1.82715 -0.00000 -0.00000 0.00000 -0.00000 1.82715 R6 2.66754 -0.00000 -0.00000 0.00000 0.00000 2.66754 R7 2.56907 -0.00000 -0.00000 0.00000 -0.00000 2.56907 R8 2.49406 0.00000 0.00000 -0.00000 0.00000 2.49406 R9 2.55395 0.00000 -0.00000 0.00000 -0.00000 2.55395 R10 2.49471 0.00000 0.00000 -0.00000 0.00000 2.49471 R11 2.54515 -0.00000 -0.00000 0.00000 -0.00000 2.54515 R12 2.71828 0.00000 0.00000 0.00000 0.00000 2.71828 R13 2.53403 -0.00000 -0.00000 0.00000 -0.00000 2.53403 R14 2.53266 -0.00000 -0.00000 0.00000 0.00000 2.53266 R15 2.19741 0.00000 0.00000 -0.00000 0.00000 2.19741 R16 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R17 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R18 2.92640 0.00000 0.00000 -0.00000 0.00000 2.92640 R19 2.05556 -0.00000 -0.00000 0.00000 0.00000 2.05556 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95525 -0.00000 -0.00000 -0.00000 -0.00000 2.95525 R22 2.78694 -0.00000 -0.00000 0.00000 0.00000 2.78694 R23 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R24 2.63686 0.00000 0.00000 -0.00000 0.00000 2.63686 R25 2.62449 0.00000 0.00000 0.00000 0.00000 2.62449 R26 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R27 2.64406 0.00000 0.00000 -0.00000 0.00000 2.64406 R28 2.60847 0.00000 0.00000 -0.00000 0.00000 2.60847 R29 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R30 2.58400 0.00000 0.00000 -0.00000 0.00000 2.58400 R31 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R32 2.04966 -0.00000 -0.00000 0.00000 -0.00000 2.04966 R33 2.64850 -0.00000 0.00000 -0.00000 0.00000 2.64850 R34 2.04493 -0.00000 -0.00000 0.00000 -0.00000 2.04493 R35 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R36 2.64937 -0.00000 0.00000 0.00000 0.00000 2.64937 R37 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R38 2.62046 -0.00000 -0.00000 0.00000 -0.00000 2.62046 R39 2.05053 -0.00000 -0.00000 0.00000 -0.00000 2.05053 R40 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R41 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R42 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R43 2.70209 0.00000 -0.00000 0.00000 -0.00000 2.70209 R44 2.61891 -0.00000 -0.00000 0.00000 -0.00000 2.61891 R45 2.05048 -0.00000 -0.00000 0.00000 -0.00000 2.05048 R46 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 A1 1.55106 -0.00000 -0.00000 0.00000 -0.00000 1.55106 A2 1.90001 0.00000 0.00000 -0.00000 0.00000 1.90001 A3 1.78699 -0.00000 -0.00000 -0.00000 -0.00000 1.78699 A4 1.78436 -0.00000 -0.00000 -0.00000 -0.00000 1.78436 A5 1.91663 -0.00000 0.00000 -0.00000 0.00000 1.91663 A6 2.10849 -0.00000 0.00000 -0.00000 0.00000 2.10849 A7 2.24950 0.00000 -0.00000 0.00000 -0.00000 2.24950 A8 1.95632 -0.00000 0.00000 -0.00000 0.00000 1.95632 A9 2.01153 0.00000 0.00000 0.00000 0.00000 2.01153 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 -0.00000 -0.00000 0.00000 0.00000 2.12093 A12 1.92514 0.00000 0.00000 -0.00000 0.00000 1.92514 A13 2.21921 0.00000 -0.00000 0.00000 0.00000 2.21921 A14 2.13883 -0.00000 -0.00000 -0.00000 -0.00000 2.13883 A15 1.93126 0.00000 -0.00000 0.00000 0.00000 1.93126 A16 1.88032 -0.00000 -0.00000 0.00000 -0.00000 1.88032 A17 1.91761 -0.00000 -0.00000 0.00000 -0.00000 1.91761 A18 1.92831 -0.00000 0.00000 -0.00000 0.00000 1.92831 A19 1.88910 0.00000 0.00000 -0.00000 0.00000 1.88910 A20 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A21 1.82865 0.00000 0.00000 -0.00000 0.00000 1.82865 A22 1.95262 -0.00000 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0.00000 -3.00990 D58 0.07664 0.00000 0.00000 -0.00000 0.00000 0.07664 D59 3.13776 -0.00000 -0.00000 0.00000 -0.00000 3.13776 D60 -0.05553 0.00000 0.00000 -0.00000 0.00000 -0.05553 D61 0.06324 -0.00000 -0.00000 -0.00000 -0.00000 0.06324 D62 -3.13006 -0.00000 0.00000 -0.00000 0.00000 -3.13006 D63 -3.10532 0.00000 0.00000 0.00000 0.00000 -3.10532 D64 0.08933 0.00000 -0.00000 0.00000 0.00000 0.08933 D65 0.08866 -0.00000 -0.00000 0.00000 -0.00000 0.08866 D66 -2.99987 0.00000 -0.00000 0.00000 -0.00000 -2.99987 D67 -0.03864 0.00000 0.00000 -0.00000 0.00000 -0.03864 D68 3.04733 0.00000 0.00000 -0.00000 0.00000 3.04733 D69 3.04166 0.00000 0.00000 -0.00000 -0.00000 3.04166 D70 -0.04356 -0.00000 -0.00000 0.00000 -0.00000 -0.04356 D71 0.07045 -0.00000 -0.00000 -0.00000 -0.00000 0.07045 D72 -3.13179 -0.00000 0.00000 -0.00000 -0.00000 -3.13179 D73 -3.07103 -0.00000 -0.00000 0.00000 -0.00000 -3.07103 D74 0.00991 -0.00000 0.00000 -0.00000 -0.00000 0.00991 D75 0.00727 0.00000 -0.00000 0.00000 -0.00000 0.00726 D76 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D77 -3.11656 -0.00000 -0.00001 0.00000 -0.00001 -3.11656 D78 0.00982 -0.00000 -0.00000 0.00000 -0.00000 0.00981 D79 -2.98819 -0.00000 -0.00008 -0.00000 -0.00008 -2.98827 D80 0.15115 -0.00000 -0.00008 -0.00000 -0.00008 0.15107 D81 0.16939 -0.00000 -0.00008 -0.00000 -0.00008 0.16931 D82 -2.97445 -0.00000 -0.00008 -0.00000 -0.00008 -2.97453 D83 -3.13870 0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D84 0.01558 -0.00000 -0.00001 -0.00000 -0.00001 0.01557 D85 0.00515 0.00000 -0.00000 -0.00000 -0.00000 0.00515 D86 -3.12376 -0.00000 -0.00001 -0.00000 -0.00001 -3.12377 D87 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D89 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D90 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D91 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D92 -3.13916 -0.00000 -0.00000 0.00000 -0.00000 -3.13917 D93 3.12722 0.00000 0.00001 0.00000 0.00001 3.12723 D94 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D95 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D96 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D97 3.13557 0.00000 0.00000 0.00000 0.00000 3.13558 D98 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D99 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D100 -3.14120 0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D103 0.00125 -0.00000 -0.00000 0.00000 -0.00000 0.00125 D104 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D105 -3.13870 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D106 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.775043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183758 5.328636 7.763335 2 9 0 -0.089058 7.404461 1.280555 3 9 0 2.988099 10.137062 4.855073 4 8 0 2.691295 5.904016 5.077228 5 1 0 1.741218 5.732906 5.023017 6 7 0 4.833610 6.200554 1.547250 7 7 0 4.813882 8.211969 2.584610 8 7 0 4.680239 7.210770 3.482536 9 7 0 1.873324 7.710290 8.780516 10 7 0 -0.074330 9.164255 15.980663 11 6 0 4.905562 7.554187 1.443688 12 6 0 4.682586 6.023638 2.846389 13 6 0 4.404229 7.493581 4.865642 14 6 0 2.899382 7.296866 5.173622 15 6 0 2.052572 8.086673 4.122557 16 6 0 1.301503 7.383962 3.176863 17 6 0 0.628677 8.092888 2.190179 18 6 0 0.631675 9.491737 2.160087 19 6 0 1.411728 10.164983 3.078563 20 6 0 2.124726 9.476434 4.020529 21 6 0 2.541069 7.826077 6.502735 22 6 0 2.189543 7.101981 7.628074 23 6 0 1.761163 5.487638 9.391390 24 6 0 1.642359 6.832720 9.766785 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207664 6.438974 12.203650 27 6 0 0.859025 6.911613 13.459824 28 6 0 0.577671 8.273782 13.634585 29 6 0 0.649854 9.155621 12.546477 30 6 0 0.998891 8.672473 11.295331 31 6 0 0.218186 8.765155 14.928376 32 1 0 5.036837 8.070296 0.502524 33 1 0 4.572700 5.084873 3.368152 34 1 0 1.276762 6.301084 3.148641 35 1 0 -0.018960 9.998666 1.447537 36 1 0 2.549474 8.903363 6.628486 37 1 0 1.601565 4.610551 10.004783 38 1 0 1.435494 5.384360 12.088265 39 1 0 0.806921 6.235379 14.306616 40 1 0 0.431222 10.208902 12.688519 41 1 0 1.057563 9.344134 10.445672 42 1 0 4.701127 8.521977 5.059199 43 1 0 4.975479 6.815754 5.504500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176432 0.000000 3 F 5.676787 5.450980 0.000000 4 O 2.793532 4.939274 4.249250 0.000000 5 H 2.805105 4.488878 4.580339 0.966884 0.000000 6 N 6.813345 5.074759 5.462939 4.139831 4.675740 7 N 6.484624 5.137260 3.492058 4.005642 4.640350 8 N 5.300952 5.256656 3.648340 2.864708 3.632494 9 N 2.608314 7.758472 4.747741 4.200719 4.248092 10 N 9.345342 14.805076 11.580310 11.711649 11.624989 11 C 7.231821 4.999526 4.688865 4.563842 5.112899 12 C 5.559094 5.208368 4.881225 2.992690 3.670679 13 C 4.244303 5.748949 2.998921 2.346408 3.196306 14 C 3.330565 4.909004 2.859381 1.411603 1.951921 15 C 4.569381 3.623391 2.369786 2.466447 2.539289 16 C 5.102789 2.351609 3.638758 2.780854 2.515476 17 C 6.412443 1.347773 4.104531 4.169006 3.851264 18 C 7.150997 2.376920 3.637600 5.061965 4.853479 19 C 6.777416 3.620175 2.375230 4.877273 4.851058 20 C 5.587156 4.086731 1.370513 3.768260 3.894363 21 C 2.820283 5.862294 2.873200 2.397698 2.685273 22 C 1.778506 6.750890 4.187952 2.862462 2.976858 23 C 1.689507 8.537164 6.610650 4.432889 4.375298 24 C 2.563044 8.679907 6.070799 4.894353 4.870594 25 C 3.991810 9.922588 7.071689 6.351711 6.303193 26 C 4.679958 11.042086 8.417089 7.298851 7.234963 27 C 6.058938 12.226052 9.432826 8.639466 8.564305 28 C 6.762025 12.402511 9.293105 9.127516 9.053672 29 C 6.314834 11.425128 8.098661 8.398220 8.337176 30 C 5.006012 10.153188 6.897745 7.013800 6.966636 31 C 8.186022 13.718925 10.536887 10.552133 10.470448 32 H 8.268986 5.227186 5.235794 5.578733 6.062950 33 H 5.008403 5.609861 5.499682 2.670510 3.343026 34 H 4.802467 2.563718 4.533797 2.424462 2.012916 35 H 8.157846 2.600518 4.546742 6.106251 5.837722 36 H 3.768329 6.148896 2.204404 3.379733 3.644531 37 H 2.424599 9.315379 7.680124 5.209736 5.108539 38 H 4.389536 11.100074 8.793055 7.141548 7.080443 39 H 6.747770 13.109073 10.455254 9.425618 9.344014 40 H 7.151631 11.759133 8.240488 9.031706 8.972766 41 H 4.958576 9.438032 5.967454 6.582073 6.550843 42 H 4.883331 6.202650 2.363182 3.300526 4.067098 43 H 3.886845 6.621013 3.924605 2.496262 3.444536 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960072 6.876613 6.016385 0.000000 10 N 15.530448 14.291805 13.513890 7.599309 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450414 12 C 1.319800 2.207841 1.346837 6.778688 14.317852 13 C 3.587201 2.426314 1.438453 4.666764 12.099270 14 C 4.253671 3.347492 2.457364 3.772718 11.363197 15 C 4.233654 3.163196 2.842792 4.676578 12.095437 16 C 4.065941 3.656934 3.396953 5.642197 12.999987 17 C 4.655723 4.205436 4.343210 6.717742 13.849891 18 C 5.372497 4.394187 4.831413 6.967447 13.842471 19 C 5.456271 3.953846 4.424221 6.225019 13.025898 20 C 4.917983 3.300347 3.457357 5.083300 12.164626 21 C 5.696921 4.546020 3.751834 2.376462 9.922809 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454509 7.941872 6.812103 2.307797 7.765634 24 C 8.839936 7.971481 6.990238 1.340223 6.855316 25 C 10.260475 9.271320 8.350314 2.435212 5.386023 26 C 11.258916 10.424694 9.418720 3.711764 4.830786 27 C 12.578249 11.644831 10.688192 4.854133 3.507161 28 C 12.981331 11.834324 11.001144 5.055514 2.592707 29 C 12.133394 10.838284 10.108486 4.215249 3.509722 30 C 10.762925 9.520655 8.759491 2.831029 4.831769 31 C 14.385196 13.183133 12.382783 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336877 33 H 2.151395 3.232775 2.131686 6.593415 14.046768 34 H 3.902016 4.059659 3.538738 5.836074 13.216807 35 H 6.163038 5.276512 5.830614 7.911383 14.557166 36 H 6.192045 4.685989 4.159571 2.551830 9.716771 37 H 9.192611 8.851449 7.666752 3.343809 7.697791 38 H 11.105240 10.475129 9.376711 4.067290 5.631868 39 H 13.379719 12.544643 11.537535 5.818106 3.486739 40 H 12.632330 11.193052 10.573224 4.857490 3.490714 41 H 10.164771 8.785671 8.133898 2.471368 5.652403 42 H 4.211929 2.496479 2.050748 4.743786 11.937164 43 H 4.007296 3.240569 2.081236 4.599548 11.864486 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949611 3.577945 2.536577 1.563848 0.000000 16 C 4.002764 3.659429 3.534247 2.558877 1.397228 17 C 4.374837 4.598542 4.666054 3.832843 2.400333 18 C 4.746940 5.376672 5.054188 4.363639 2.800792 19 C 4.657891 5.282344 4.391481 3.850777 2.412462 20 C 4.250669 4.454554 3.137205 2.584614 1.395367 21 C 5.590949 4.604753 2.502398 1.474787 2.443725 22 C 6.769629 5.499327 3.562193 2.562457 3.643766 23 C 8.793397 7.187423 5.611774 4.728469 5.882220 24 C 8.968999 7.601938 5.664439 4.784630 5.796377 25 C 10.325297 9.027561 6.983483 6.151693 7.070855 26 C 11.432188 9.990291 8.073202 7.281427 8.290528 27 C 12.695467 11.316056 9.314887 8.542401 9.486300 28 C 12.956327 11.760044 9.599251 8.827944 9.627514 29 C 11.997815 10.961932 8.709360 7.929334 8.606550 30 C 10.656806 9.590128 7.370687 6.555874 7.273383 31 C 14.327413 13.168948 10.972625 10.222520 10.981396 32 H 1.081384 3.131774 4.446300 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309475 3.991362 34 H 4.200634 3.430447 3.761807 2.779393 2.176861 35 H 5.497855 6.313650 6.125643 5.449785 3.886218 36 H 5.852653 5.210301 2.921510 2.195426 2.682084 37 H 9.637101 7.920360 6.525148 5.678092 6.847439 38 H 11.404233 9.816544 8.088787 7.322085 8.434203 39 H 13.564403 12.099687 10.181144 9.429567 10.425642 40 H 12.390054 11.509042 9.184506 8.428846 8.972644 41 H 9.952222 9.050723 6.764722 5.947951 6.523270 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092665 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784940 2.386623 1.380341 0.000000 20 C 2.401647 2.739077 2.385515 1.367394 0.000000 21 C 3.576789 4.725100 5.027803 4.297773 3.009712 22 C 4.547681 5.743596 6.167395 5.539407 4.319330 23 C 6.513653 7.741272 8.342679 7.864569 6.699912 24 C 6.621715 7.747291 8.121188 7.475926 6.343607 25 C 7.931483 8.975598 9.232552 8.522661 7.459074 26 C 9.076601 10.165641 10.513053 9.858600 8.776710 27 C 10.303309 11.333727 11.592790 10.893139 9.863093 28 C 10.520440 11.445948 11.539082 10.756481 9.811718 29 C 9.557881 10.410704 10.391843 9.551998 8.658520 30 C 8.225652 9.131088 9.179255 8.361417 7.405174 31 C 11.881891 12.762527 12.795628 11.991753 11.096033 32 H 4.644983 4.720229 4.916652 4.915802 4.778491 33 H 4.002891 5.098146 6.034198 5.990252 5.069909 34 H 1.083528 2.132892 3.402006 3.866890 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903559 4.898033 3.935493 2.703749 37 H 7.375793 8.610529 9.290097 8.880330 7.730576 38 H 9.133971 10.293647 10.774292 10.199492 9.072401 39 H 11.199788 12.259289 12.576675 11.911203 10.864835 40 H 9.960385 10.711285 10.554732 9.659947 8.862196 41 H 7.532421 8.360785 8.297836 7.421154 6.514508 42 H 4.049162 5.000024 5.089767 4.176426 2.937289 43 H 4.386212 5.613419 6.100378 5.459197 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797483 2.428765 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802847 3.603182 2.550137 1.469543 0.000000 26 C 6.016847 4.726474 3.019968 2.506454 1.401984 27 C 7.215719 5.984632 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212289 4.262640 2.793317 29 C 6.470796 5.547861 4.964241 3.756012 2.422450 30 C 5.105259 4.163276 3.788037 2.476933 1.402735 31 C 8.790283 7.742532 6.616730 5.692504 4.223203 32 H 6.503156 7.734221 9.818967 9.943872 11.277235 33 H 4.633286 5.281581 6.659306 7.251508 8.701138 34 H 3.895385 4.641112 6.314131 6.649520 8.023120 35 H 6.068684 7.174072 9.307149 9.055003 10.111027 36 H 1.084633 2.091340 4.463435 3.867730 4.921083 37 H 4.846298 3.493091 1.082129 2.235250 2.934688 38 H 6.195354 4.838606 2.718429 2.744050 2.167155 39 H 8.150960 6.874996 5.062524 4.654551 3.407393 40 H 6.956524 6.192960 5.910172 4.626228 3.408165 41 H 4.477950 3.774585 4.059449 2.666473 2.149922 42 H 2.689596 3.863102 6.051321 5.862679 7.054622 43 H 2.818436 3.514674 5.215711 5.410827 6.731276 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793783 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419345 13.663392 13.869989 12.863917 11.539164 33 H 9.551078 10.907346 11.468611 10.779674 9.406549 34 H 9.056322 10.337686 10.692768 9.841785 8.489361 35 H 11.396052 12.433656 12.322960 11.150987 9.988687 36 H 6.241484 7.313813 7.305464 6.220515 4.923115 37 H 2.886747 4.217056 5.257669 5.293735 4.304410 38 H 1.085095 2.132134 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413294 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221093 9.376861 9.518494 8.536606 7.253864 43 H 7.695259 8.957766 9.357609 8.589264 7.265975 31 32 33 34 35 31 C 0.000000 32 H 15.225224 0.000000 33 H 12.889727 4.164132 0.000000 34 H 12.081159 4.926481 3.520023 0.000000 35 H 13.539233 5.492972 6.994102 4.271390 0.000000 36 H 8.622192 6.663962 5.413325 4.527800 5.885472 37 H 6.589100 10.680068 7.286803 7.068951 10.241306 38 H 4.580158 12.426315 9.272115 8.987906 11.688984 39 H 2.670760 14.553765 11.625608 11.168056 13.423872 40 H 2.673341 13.201659 11.413884 10.343851 11.251957 41 H 4.597217 10.785337 8.977126 7.909164 9.085910 42 H 10.842350 4.591297 3.832729 4.506537 6.124046 43 H 10.735057 5.157267 2.778877 4.415366 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543117 0.000000 38 H 6.590411 2.228734 0.000000 39 H 8.313141 4.666615 2.457727 0.000000 40 H 6.550986 6.317727 4.964381 4.306771 0.000000 41 H 4.122013 4.785095 4.303574 4.963272 2.484046 42 H 2.690302 7.026047 8.361624 10.291166 8.904174 43 H 3.392191 6.041420 7.610936 9.756586 9.152806 41 42 43 41 H 0.000000 42 H 6.554815 0.000000 43 H 6.793965 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396592 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6296733181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5848573402 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000068 -0.000039 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2685 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3160 3037. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 6 cycles NFock= 6 Conv=0.21D-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 0.000000521 -0.000000004 -0.000000057 2 9 -0.000000710 -0.000000121 0.000000205 3 9 -0.000000713 0.000000338 0.000000120 4 8 0.000000049 0.000000259 -0.000000173 5 1 0.000000170 0.000000041 -0.000000078 6 7 -0.000000402 0.000000869 -0.000000437 7 7 -0.000000648 0.000000807 -0.000000283 8 7 -0.000000364 0.000000706 -0.000000357 9 7 0.000000222 -0.000000307 0.000000039 10 7 0.000000827 -0.000001033 0.000000390 11 6 -0.000000683 0.000000884 -0.000000344 12 6 -0.000000207 0.000000757 -0.000000400 13 6 -0.000000229 0.000000573 -0.000000234 14 6 -0.000000229 0.000000219 -0.000000035 15 6 -0.000000389 0.000000080 0.000000111 16 6 -0.000000385 0.000000099 0.000000130 17 6 -0.000000709 -0.000000092 0.000000247 18 6 -0.000001098 -0.000000200 0.000000155 19 6 -0.000000892 0.000000734 0.000000338 20 6 -0.000000689 -0.000000104 0.000000184 21 6 -0.000000129 0.000000075 0.000000090 22 6 0.000000212 0.000000015 -0.000000103 23 6 0.000000734 -0.000000215 -0.000000176 24 6 0.000000516 -0.000000209 -0.000000064 25 6 0.000000586 -0.000000457 0.000000092 26 6 0.000000896 -0.000000521 0.000000025 27 6 0.000000946 -0.000000627 0.000000131 28 6 0.000000704 -0.000000750 0.000000265 29 6 0.000000395 -0.000000699 0.000000331 30 6 0.000000331 -0.000000527 0.000000227 31 6 0.000000808 -0.000000944 0.000000223 32 1 -0.000000897 0.000000985 -0.000000335 33 1 0.000000041 0.000000712 -0.000000473 34 1 -0.000000229 0.000000083 0.000000021 35 1 -0.000001189 -0.000000018 0.000000386 36 1 -0.000000285 0.000000019 0.000000027 37 1 0.000000976 -0.000000277 -0.000000152 38 1 0.000001071 -0.000000471 -0.000000052 39 1 0.000001191 -0.000000747 0.000000064 40 1 0.000000221 -0.000000737 0.000000382 41 1 0.000000101 -0.000000459 0.000000271 42 1 -0.000000413 0.000000603 -0.000000270 43 1 -0.000000031 0.000000659 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000052 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 35 DE= 2.68D-11 DEPred=-2.78D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00037 0.00204 0.00564 0.00661 0.01097 Eigenvalues --- 0.01313 0.01384 0.01514 0.01576 0.01797 Eigenvalues --- 0.01826 0.01845 0.01889 0.02021 0.02057 Eigenvalues --- 0.02063 0.02106 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02177 0.02196 0.02201 0.02257 Eigenvalues --- 0.02290 0.02365 0.02385 0.02456 0.02462 Eigenvalues --- 0.02550 0.03737 0.04655 0.05344 0.05477 Eigenvalues --- 0.05730 0.06369 0.06578 0.07306 0.07471 Eigenvalues --- 0.07997 0.08358 0.09260 0.12626 0.13068 Eigenvalues --- 0.15226 0.15690 0.15861 0.15907 0.15977 Eigenvalues --- 0.16001 0.16005 0.16009 0.16037 0.16153 Eigenvalues --- 0.16204 0.16458 0.19280 0.21270 0.22035 Eigenvalues --- 0.22981 0.23251 0.23364 0.23567 0.23773 Eigenvalues --- 0.23992 0.24344 0.24652 0.24834 0.24967 Eigenvalues --- 0.25157 0.25360 0.25632 0.25870 0.26001 Eigenvalues --- 0.27097 0.29322 0.32756 0.33398 0.34385 Eigenvalues --- 0.34476 0.34916 0.35030 0.35273 0.35297 Eigenvalues --- 0.35316 0.35388 0.35461 0.35587 0.35749 Eigenvalues --- 0.35903 0.35987 0.36379 0.37332 0.39969 Eigenvalues --- 0.40634 0.41172 0.41879 0.41999 0.42362 Eigenvalues --- 0.43192 0.43911 0.44817 0.45081 0.45438 Eigenvalues --- 0.45854 0.46482 0.46595 0.46882 0.48579 Eigenvalues --- 0.49214 0.51431 0.52075 0.52256 0.52942 Eigenvalues --- 0.53649 0.54182 0.55274 0.56640 0.57623 Eigenvalues --- 0.60296 0.66677 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.72059791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89089 0.10911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 -0.00000 0.00000 -0.00000 -0.00000 3.36089 R2 3.19270 -0.00000 0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 0.00000 -0.00000 0.00000 0.00000 2.54692 R4 2.58989 0.00000 -0.00000 0.00000 0.00000 2.58990 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66754 -0.00000 -0.00000 -0.00000 -0.00000 2.66754 R7 2.56907 0.00000 0.00000 -0.00000 -0.00000 2.56907 R8 2.49406 0.00000 -0.00000 0.00000 0.00000 2.49406 R9 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R10 2.49471 0.00000 -0.00000 0.00000 0.00000 2.49471 R11 2.54515 -0.00000 0.00000 -0.00000 -0.00000 2.54515 R12 2.71828 0.00000 -0.00000 0.00000 0.00000 2.71828 R13 2.53403 -0.00000 0.00000 0.00000 0.00000 2.53403 R14 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53265 R15 2.19741 0.00000 -0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 -0.00000 0.00000 0.00000 2.92640 R19 2.05556 -0.00000 -0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95525 -0.00000 0.00000 -0.00000 -0.00000 2.95524 R22 2.78694 -0.00000 -0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R24 2.63686 0.00000 -0.00000 0.00000 0.00000 2.63686 R25 2.62449 0.00000 -0.00000 0.00000 0.00000 2.62449 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64406 0.00000 -0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 -0.00000 0.00000 0.00000 2.60847 R29 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R30 2.58400 0.00000 -0.00000 0.00000 0.00000 2.58400 R31 2.61457 -0.00000 0.00000 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-0.00000 1.78699 A4 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A5 1.91663 0.00000 -0.00000 0.00000 0.00000 1.91663 A6 2.10849 0.00000 -0.00000 0.00000 0.00000 2.10849 A7 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A8 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A9 2.01153 0.00000 -0.00000 0.00000 0.00000 2.01153 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A12 1.92514 0.00000 -0.00000 -0.00000 -0.00000 1.92514 A13 2.21921 -0.00000 -0.00000 -0.00000 -0.00000 2.21921 A14 2.13883 -0.00000 0.00000 0.00000 0.00000 2.13883 A15 1.93126 -0.00000 -0.00000 -0.00000 -0.00000 1.93126 A16 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A17 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A18 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A19 1.88910 0.00000 -0.00000 0.00000 0.00000 1.88910 A20 1.91745 -0.00000 0.00000 0.00000 0.00000 1.91745 A21 1.82865 -0.00000 -0.00000 0.00000 0.00000 1.82865 A22 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D76 3.13364 0.00000 -0.00000 0.00000 -0.00000 3.13364 D77 -3.11656 -0.00000 0.00000 -0.00000 0.00000 -3.11656 D78 0.00981 0.00000 0.00000 -0.00000 0.00000 0.00981 D79 -2.98827 0.00000 0.00001 0.00000 0.00001 -2.98826 D80 0.15107 0.00000 0.00001 0.00000 0.00001 0.15108 D81 0.16931 0.00000 0.00001 0.00000 0.00001 0.16932 D82 -2.97453 0.00000 0.00001 0.00000 0.00001 -2.97453 D83 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D84 0.01557 0.00000 0.00000 -0.00000 0.00000 0.01558 D85 0.00515 -0.00000 0.00000 -0.00000 0.00000 0.00515 D86 -3.12377 -0.00000 0.00000 -0.00000 0.00000 -3.12376 D87 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D88 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D89 -0.00480 -0.00000 -0.00000 0.00000 -0.00000 -0.00480 D90 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D91 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D92 -3.13917 -0.00000 0.00000 -0.00000 0.00000 -3.13917 D93 3.12723 0.00000 -0.00000 0.00000 -0.00000 3.12723 D94 -0.01001 0.00000 -0.00000 0.00000 -0.00000 -0.01001 D95 -0.00168 -0.00000 -0.00000 0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 0.00000 -0.00000 0.00000 -0.00000 3.13558 D98 -0.00401 0.00000 -0.00000 0.00000 -0.00000 -0.00401 D99 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14120 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D103 0.00125 0.00000 0.00000 -0.00000 0.00000 0.00125 D104 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D105 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13870 D106 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.521463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183755 5.328636 7.763334 2 9 0 -0.089057 7.404465 1.280554 3 9 0 2.988101 10.137061 4.855075 4 8 0 2.691293 5.904016 5.077229 5 1 0 1.741215 5.732907 5.023016 6 7 0 4.833609 6.200551 1.547250 7 7 0 4.813883 8.211967 2.584611 8 7 0 4.680239 7.210768 3.482536 9 7 0 1.873324 7.710290 8.780516 10 7 0 -0.074330 9.164253 15.980664 11 6 0 4.905563 7.554185 1.443689 12 6 0 4.682584 6.023636 2.846390 13 6 0 4.404229 7.493579 4.865642 14 6 0 2.899382 7.296866 5.173622 15 6 0 2.052573 8.086674 4.122557 16 6 0 1.301503 7.383963 3.176863 17 6 0 0.628678 8.092891 2.190179 18 6 0 0.631677 9.491739 2.160087 19 6 0 1.411731 10.164986 3.078563 20 6 0 2.124728 9.476434 4.020529 21 6 0 2.541069 7.826077 6.502736 22 6 0 2.189542 7.101982 7.628074 23 6 0 1.761160 5.487639 9.391389 24 6 0 1.642359 6.832721 9.766784 25 6 0 1.278709 7.310760 11.107975 26 6 0 1.207673 6.438976 12.203651 27 6 0 0.859034 6.911614 13.459825 28 6 0 0.577671 8.273781 13.634585 29 6 0 0.649846 9.155620 12.546476 30 6 0 0.998882 8.672473 11.295329 31 6 0 0.218186 8.765154 14.928376 32 1 0 5.036839 8.070293 0.502525 33 1 0 4.572696 5.084872 3.368152 34 1 0 1.276762 6.301085 3.148640 35 1 0 -0.018956 9.998670 1.447536 36 1 0 2.549476 8.903363 6.628486 37 1 0 1.601561 4.610553 10.004782 38 1 0 1.435511 5.384364 12.088266 39 1 0 0.806938 6.235381 14.306619 40 1 0 0.431206 10.208899 12.688516 41 1 0 1.057548 9.344133 10.445670 42 1 0 4.701128 8.521975 5.059199 43 1 0 4.975478 6.815751 5.504500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176432 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793532 4.939274 4.249250 0.000000 5 H 2.805106 4.488877 4.580339 0.966884 0.000000 6 N 6.813344 5.074758 5.462940 4.139831 4.675739 7 N 6.484624 5.137260 3.492059 4.005642 4.640349 8 N 5.300951 5.256655 3.648340 2.864708 3.632493 9 N 2.608314 7.758472 4.747739 4.200718 4.248094 10 N 9.345341 14.805076 11.580309 11.711648 11.624989 11 C 7.231820 4.999526 4.688866 4.563843 5.112898 12 C 5.559093 5.208367 4.881225 2.992690 3.670678 13 C 4.244302 5.748949 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569381 3.623391 2.369786 2.466446 2.539289 16 C 5.102789 2.351609 3.638758 2.780854 2.515475 17 C 6.412443 1.347773 4.104531 4.169005 3.851263 18 C 7.150996 2.376921 3.637600 5.061965 4.853478 19 C 6.777416 3.620176 2.375230 4.877274 4.851059 20 C 5.587155 4.086730 1.370514 3.768260 3.894362 21 C 2.820282 5.862295 2.873199 2.397698 2.685274 22 C 1.778506 6.750890 4.187950 2.862462 2.976859 23 C 1.689506 8.537164 6.610647 4.432888 4.375299 24 C 2.563044 8.679907 6.070797 4.894353 4.870595 25 C 3.991810 9.922589 7.071687 6.351710 6.303194 26 C 4.679958 11.042089 8.417086 7.298850 7.234965 27 C 6.058937 12.226055 9.432823 8.639465 8.564306 28 C 6.762024 12.402512 9.293104 9.127515 9.053673 29 C 6.314834 11.425126 8.098661 8.398219 8.337176 30 C 5.006012 10.153185 6.897745 7.013800 6.966636 31 C 8.186021 13.718926 10.536886 10.552132 10.470449 32 H 8.268986 5.227185 5.235795 5.578733 6.062949 33 H 5.008402 5.609859 5.499682 2.670509 3.343024 34 H 4.802467 2.563718 4.533797 2.424462 2.012915 35 H 8.157846 2.600518 4.546743 6.106251 5.837721 36 H 3.768329 6.148896 2.204403 3.379733 3.644531 37 H 2.424599 9.315379 7.680122 5.209735 5.108539 38 H 4.389535 11.100079 8.793050 7.141546 7.080445 39 H 6.747769 13.109078 10.455250 9.425616 9.344016 40 H 7.151630 11.759129 8.240490 9.031706 8.972766 41 H 4.958576 9.438027 5.967455 6.582073 6.550841 42 H 4.883331 6.202649 2.363182 3.300526 4.067098 43 H 3.886845 6.621013 3.924605 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016384 0.000000 10 N 15.530448 14.291805 13.513890 7.599309 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450414 12 C 1.319800 2.207841 1.346837 6.778687 14.317851 13 C 3.587201 2.426314 1.438453 4.666763 12.099270 14 C 4.253671 3.347492 2.457364 3.772717 11.363197 15 C 4.233654 3.163196 2.842792 4.676577 12.095437 16 C 4.065941 3.656934 3.396953 5.642198 12.999987 17 C 4.655722 4.205436 4.343209 6.717742 13.849891 18 C 5.372496 4.394187 4.831413 6.967447 13.842471 19 C 5.456272 3.953848 4.424222 6.225019 13.025898 20 C 4.917983 3.300348 3.457357 5.083300 12.164626 21 C 5.696921 4.546020 3.751834 2.376462 9.922809 22 C 6.691792 5.792733 4.837446 1.340953 8.896282 23 C 8.454508 7.941871 6.812102 2.307797 7.765633 24 C 8.839935 7.971480 6.990237 1.340223 6.855316 25 C 10.260474 9.271319 8.350313 2.435212 5.386023 26 C 11.258914 10.424691 9.418717 3.711763 4.830786 27 C 12.578247 11.644829 10.688190 4.854133 3.507160 28 C 12.981331 11.834324 11.001143 5.055514 2.592707 29 C 12.133395 10.838286 10.108488 4.215250 3.509722 30 C 10.762926 9.520657 8.759492 2.831030 4.831769 31 C 14.385196 13.183133 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336878 33 H 2.151395 3.232775 2.131686 6.593414 14.046766 34 H 3.902015 4.059658 3.538738 5.836075 13.216807 35 H 6.163038 5.276512 5.830613 7.911384 14.557167 36 H 6.192044 4.685989 4.159571 2.551830 9.716771 37 H 9.192610 8.851448 7.666751 3.343809 7.697789 38 H 11.105236 10.475123 9.376706 4.067288 5.631868 39 H 13.379715 12.544639 11.537530 5.818106 3.486739 40 H 12.632332 11.193056 10.573228 4.857491 3.490714 41 H 10.164773 8.785676 8.133902 2.471370 5.652403 42 H 4.211929 2.496479 2.050748 4.743785 11.937164 43 H 4.007296 3.240568 2.081236 4.599548 11.864486 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949612 3.577945 2.536577 1.563848 0.000000 16 C 4.002764 3.659428 3.534247 2.558877 1.397228 17 C 4.374837 4.598541 4.666054 3.832843 2.400333 18 C 4.746941 5.376671 5.054188 4.363639 2.800792 19 C 4.657892 5.282344 4.391481 3.850778 2.412463 20 C 4.250670 4.454554 3.137205 2.584614 1.395367 21 C 5.590949 4.604753 2.502398 1.474787 2.443725 22 C 6.769629 5.499326 3.562192 2.562457 3.643766 23 C 8.793396 7.187422 5.611773 4.728468 5.882219 24 C 8.968998 7.601937 5.664437 4.784629 5.796376 25 C 10.325297 9.027560 6.983482 6.151692 7.070854 26 C 11.432185 9.990288 8.073198 7.281426 8.290528 27 C 12.695465 11.316053 9.314884 8.542400 9.486300 28 C 12.956327 11.760043 9.599251 8.827944 9.627514 29 C 11.997817 10.961933 8.709362 7.929335 8.606550 30 C 10.656807 9.590129 7.370689 6.555875 7.273382 31 C 14.327413 13.168948 10.972624 10.222520 10.981396 32 H 1.081384 3.131774 4.446301 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309474 3.991361 34 H 4.200633 3.430446 3.761807 2.779393 2.176861 35 H 5.497855 6.313649 6.125642 5.449785 3.886219 36 H 5.852653 5.210301 2.921510 2.195426 2.682084 37 H 9.637101 7.920359 6.525147 5.678091 6.847438 38 H 11.404228 9.816539 8.088781 7.322082 8.434203 39 H 13.564400 12.099683 10.181140 9.429565 10.425642 40 H 12.390057 11.509044 9.184511 8.428847 8.972644 41 H 9.952226 9.050726 6.764727 5.947953 6.523269 42 H 3.748377 3.337449 1.087755 2.181805 2.842820 43 H 4.127997 2.789047 1.092664 2.156647 3.473958 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784941 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367394 0.000000 21 C 3.576789 4.725100 5.027803 4.297773 3.009712 22 C 4.547681 5.743596 6.167395 5.539407 4.319329 23 C 6.513653 7.741271 8.342678 7.864569 6.699911 24 C 6.621715 7.747291 8.121188 7.475926 6.343606 25 C 7.931483 8.975598 9.232552 8.522661 7.459074 26 C 9.076602 10.165642 10.513054 9.858601 8.776709 27 C 10.303310 11.333728 11.592791 10.893140 9.863092 28 C 10.520440 11.445948 11.539082 10.756481 9.811718 29 C 9.557880 10.410702 10.391842 9.551997 8.658520 30 C 8.225651 9.131086 9.179253 8.361416 7.405174 31 C 11.881891 12.762527 12.795628 11.991753 11.096033 32 H 4.644983 4.720230 4.916653 4.915803 4.778492 33 H 4.002889 5.098145 6.034197 5.990252 5.069908 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401599 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903559 4.898033 3.935493 2.703749 37 H 7.375793 8.610528 9.290096 8.880330 7.730575 38 H 9.133973 10.293650 10.774295 10.199493 9.072400 39 H 11.199790 12.259291 12.576677 11.911204 10.864835 40 H 9.960383 10.711282 10.554730 9.659946 8.862196 41 H 7.532419 8.360781 8.297833 7.421152 6.514507 42 H 4.049161 5.000023 5.089766 4.176426 2.937288 43 H 4.386212 5.613419 6.100378 5.459197 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802846 3.603182 2.550136 1.469542 0.000000 26 C 6.016846 4.726473 3.019968 2.506453 1.401984 27 C 7.215717 5.984632 4.403829 3.776026 2.422115 28 C 7.410711 6.328461 5.212288 4.262639 2.793317 29 C 6.470796 5.547862 4.964240 3.756012 2.422450 30 C 5.105260 4.163277 3.788037 2.476933 1.402735 31 C 8.790283 7.742532 6.616729 5.692504 4.223202 32 H 6.503156 7.734221 9.818966 9.943872 11.277234 33 H 4.633285 5.281580 6.659305 7.251506 8.701137 34 H 3.895386 4.641113 6.314131 6.649521 8.023120 35 H 6.068684 7.174072 9.307149 9.055003 10.111027 36 H 1.084633 2.091340 4.463434 3.867730 4.921083 37 H 4.846297 3.493091 1.082129 2.235250 2.934687 38 H 6.195351 4.838605 2.718430 2.744049 2.167155 39 H 8.150958 6.874995 5.062523 4.654551 3.407393 40 H 6.956525 6.192961 5.910171 4.626228 3.408164 41 H 4.477953 3.774586 4.059449 2.666473 2.149922 42 H 2.689595 3.863102 6.051320 5.862678 7.054621 43 H 2.818436 3.514674 5.215710 5.410826 6.731275 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793783 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419342 13.663390 13.869989 12.863919 11.539166 33 H 9.551074 10.907343 11.468610 10.779674 9.406549 34 H 9.056324 10.337687 10.692768 9.841784 8.489360 35 H 11.396054 12.433659 12.322961 11.150986 9.988685 36 H 6.241482 7.313812 7.305464 6.220517 4.923117 37 H 2.886747 4.217055 5.257667 5.293733 4.304408 38 H 1.085095 2.132134 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221089 9.376857 9.518494 8.536609 7.253867 43 H 7.695254 8.957762 9.357608 8.589267 7.265978 31 32 33 34 35 31 C 0.000000 32 H 15.225224 0.000000 33 H 12.889725 4.164132 0.000000 34 H 12.081159 4.926480 3.520021 0.000000 35 H 13.539234 5.492972 6.994101 4.271390 0.000000 36 H 8.622192 6.663962 5.413324 4.527801 5.885472 37 H 6.589099 10.680067 7.286802 7.068951 10.241305 38 H 4.580158 12.426311 9.272110 8.987908 11.688988 39 H 2.670760 14.553762 11.625604 11.168059 13.423876 40 H 2.673341 13.201662 11.413886 10.343849 11.251955 41 H 4.597217 10.785340 8.977128 7.909161 9.085906 42 H 10.842350 4.591296 3.832729 4.506536 6.124045 43 H 10.735057 5.157266 2.778877 4.415366 7.178739 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590408 2.228736 0.000000 39 H 8.313139 4.666615 2.457727 0.000000 40 H 6.550989 6.317725 4.964380 4.306771 0.000000 41 H 4.122016 4.785093 4.303574 4.963272 2.484046 42 H 2.690302 7.026046 8.361617 10.291161 8.904180 43 H 3.392190 6.041420 7.610928 9.756580 9.152811 41 42 43 41 H 0.000000 42 H 6.554821 0.000000 43 H 6.793972 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396593 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297822744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849662917 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2056 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3303 237. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 4 cycles NFock= 4 Conv=0.23D-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 0.000000541 -0.000000065 -0.000000138 2 9 -0.000000653 -0.000000048 0.000000293 3 9 -0.000000810 0.000000263 0.000000007 4 8 0.000000103 0.000000178 -0.000000172 5 1 0.000000123 0.000000051 -0.000000070 6 7 -0.000000402 0.000000874 -0.000000410 7 7 -0.000000664 0.000000797 -0.000000302 8 7 -0.000000347 0.000000698 -0.000000307 9 7 0.000000207 -0.000000204 0.000000045 10 7 0.000000832 -0.000001031 0.000000389 11 6 -0.000000679 0.000000909 -0.000000369 12 6 -0.000000213 0.000000755 -0.000000436 13 6 -0.000000228 0.000000568 -0.000000314 14 6 -0.000000151 0.000000279 -0.000000061 15 6 -0.000000437 0.000000196 0.000000055 16 6 -0.000000451 0.000000071 0.000000078 17 6 -0.000000720 -0.000000024 0.000000178 18 6 -0.000000983 -0.000000008 0.000000309 19 6 -0.000000963 0.000000167 0.000000288 20 6 -0.000000665 0.000000218 0.000000169 21 6 -0.000000101 0.000000091 -0.000000051 22 6 0.000000185 -0.000000023 -0.000000047 23 6 0.000000722 -0.000000219 -0.000000090 24 6 0.000000500 -0.000000307 0.000000052 25 6 0.000000580 -0.000000450 0.000000072 26 6 0.000000884 -0.000000533 0.000000037 27 6 0.000000957 -0.000000723 0.000000113 28 6 0.000000710 -0.000000745 0.000000245 29 6 0.000000412 -0.000000653 0.000000256 30 6 0.000000343 -0.000000523 0.000000224 31 6 0.000000765 -0.000000898 0.000000353 32 1 -0.000000895 0.000000982 -0.000000328 33 1 0.000000044 0.000000700 -0.000000464 34 1 -0.000000221 0.000000064 0.000000022 35 1 -0.000001143 -0.000000057 0.000000438 36 1 -0.000000290 0.000000098 0.000000030 37 1 0.000000966 -0.000000312 -0.000000128 38 1 0.000001071 -0.000000482 -0.000000049 39 1 0.000001185 -0.000000754 0.000000084 40 1 0.000000220 -0.000000712 0.000000395 41 1 0.000000108 -0.000000445 0.000000257 42 1 -0.000000415 0.000000619 -0.000000255 43 1 -0.000000028 0.000000641 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000013 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 36 DE= -1.41D-11 DEPred=-1.52D-12 R= 9.27D+00 Trust test= 9.27D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00039 0.00227 0.00562 0.00640 0.01084 Eigenvalues --- 0.01309 0.01363 0.01517 0.01579 0.01797 Eigenvalues --- 0.01825 0.01843 0.01912 0.02020 0.02057 Eigenvalues --- 0.02063 0.02093 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02177 0.02196 0.02201 0.02274 Eigenvalues --- 0.02288 0.02371 0.02380 0.02457 0.02460 Eigenvalues --- 0.02547 0.03757 0.04655 0.05343 0.05474 Eigenvalues --- 0.05724 0.06349 0.06552 0.07292 0.07409 Eigenvalues --- 0.07996 0.08358 0.09261 0.12618 0.13044 Eigenvalues --- 0.15194 0.15663 0.15865 0.15904 0.15978 Eigenvalues --- 0.16000 0.16005 0.16010 0.16039 0.16152 Eigenvalues --- 0.16203 0.16454 0.19131 0.21168 0.22032 Eigenvalues --- 0.22981 0.23244 0.23329 0.23571 0.23772 Eigenvalues --- 0.23983 0.24354 0.24682 0.24830 0.24961 Eigenvalues --- 0.25162 0.25353 0.25657 0.25869 0.25985 Eigenvalues --- 0.27074 0.29321 0.32658 0.33422 0.34374 Eigenvalues --- 0.34465 0.34916 0.35017 0.35268 0.35297 Eigenvalues --- 0.35314 0.35388 0.35466 0.35589 0.35749 Eigenvalues --- 0.35911 0.35988 0.36410 0.37403 0.39863 Eigenvalues --- 0.40659 0.41185 0.41900 0.41980 0.42366 Eigenvalues --- 0.43117 0.43862 0.44812 0.45179 0.45447 Eigenvalues --- 0.45842 0.46460 0.46597 0.46885 0.48580 Eigenvalues --- 0.49207 0.51437 0.52044 0.52243 0.52876 Eigenvalues --- 0.53654 0.54115 0.55083 0.56601 0.57631 Eigenvalues --- 0.60293 0.66626 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.71146243D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.85802390D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 0.00000 -0.00000 -0.00000 3.36089 R2 3.19270 0.00000 0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 -0.00000 0.00000 -0.00000 -0.00000 2.54692 R4 2.58990 -0.00000 0.00000 0.00000 0.00000 2.58990 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66754 0.00000 0.00000 -0.00000 -0.00000 2.66754 R7 2.56907 0.00000 0.00000 0.00000 0.00000 2.56907 R8 2.49406 0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 0.00000 0.00000 0.00000 0.00000 2.54515 R12 2.71828 -0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 0.00000 -0.00000 -0.00000 2.53403 R14 2.53265 0.00000 0.00000 0.00000 0.00000 2.53265 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 0.00000 -0.00000 -0.00000 2.92640 R19 2.05556 0.00000 0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95524 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.78694 -0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R24 2.63686 0.00000 0.00000 -0.00000 -0.00000 2.63686 R25 2.62449 0.00000 0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R29 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 0.00000 0.00000 0.00000 0.00000 2.58400 R31 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R32 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R33 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R34 2.04493 -0.00000 0.00000 -0.00000 -0.00000 2.04493 R35 2.77703 -0.00000 0.00000 0.00000 0.00000 2.77703 R36 2.64937 0.00000 0.00000 0.00000 0.00000 2.64937 R37 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R38 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62046 R39 2.05053 -0.00000 0.00000 -0.00000 -0.00000 2.05053 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R42 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61891 -0.00000 0.00000 -0.00000 -0.00000 2.61891 R45 2.05048 0.00000 0.00000 -0.00000 -0.00000 2.05048 R46 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A3 1.78699 0.00000 0.00000 0.00000 0.00000 1.78699 A4 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A5 1.91663 -0.00000 0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A7 2.24950 0.00000 0.00000 0.00000 0.00000 2.24950 A8 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A9 2.01153 -0.00000 0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A12 1.92514 -0.00000 0.00000 0.00000 0.00000 1.92515 A13 2.21921 0.00000 0.00000 -0.00000 -0.00000 2.21921 A14 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A15 1.93126 0.00000 0.00000 0.00000 0.00000 1.93126 A16 1.88032 -0.00000 0.00000 0.00000 0.00000 1.88032 A17 1.91761 0.00000 0.00000 -0.00000 -0.00000 1.91761 A18 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A19 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A20 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A21 1.82865 0.00000 0.00000 0.00000 0.00000 1.82865 A22 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A23 1.96037 -0.00000 0.00000 0.00000 0.00000 1.96038 A24 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A25 1.94953 0.00000 0.00000 0.00000 0.00000 1.94954 A26 1.86808 0.00000 0.00000 -0.00000 -0.00000 1.86808 A27 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A29 2.07056 -0.00000 0.00000 0.00000 0.00000 2.07056 A30 2.07665 0.00000 0.00000 -0.00000 -0.00000 2.07665 A31 2.13239 -0.00000 0.00000 0.00000 0.00000 2.13239 A32 2.07211 -0.00000 0.00000 -0.00000 -0.00000 2.07211 A33 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 A34 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A35 2.12301 -0.00000 0.00000 -0.00000 -0.00000 2.12301 A36 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 A37 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A38 2.14777 -0.00000 0.00000 -0.00000 -0.00000 2.14777 A39 2.10301 -0.00000 0.00000 -0.00000 -0.00000 2.10301 A40 2.05798 0.00000 0.00000 0.00000 0.00000 2.05799 A41 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A42 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A43 2.22301 0.00000 0.00000 0.00000 0.00000 2.22301 A44 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 A45 2.01250 0.00000 0.00000 0.00000 0.00000 2.01250 A46 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A47 2.19508 0.00000 0.00000 0.00000 0.00000 2.19508 A48 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A49 1.94941 0.00000 0.00000 0.00000 0.00000 1.94941 A50 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A51 2.23134 -0.00000 0.00000 0.00000 0.00000 2.23134 A52 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A53 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 2.18661 0.00000 0.00000 0.00000 0.00000 2.18661 A55 2.12177 0.00000 0.00000 0.00000 0.00000 2.12178 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A58 2.10454 0.00000 0.00000 0.00000 0.00000 2.10454 A59 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A60 2.07189 -0.00000 0.00000 -0.00000 -0.00000 2.07189 A61 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A62 2.10212 0.00000 0.00000 -0.00000 -0.00000 2.10212 A63 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A64 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A65 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09311 A67 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.10289 0.00000 0.00000 -0.00000 -0.00000 2.10289 A70 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A72 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D1 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D2 3.07850 0.00000 0.00000 0.00000 0.00000 3.07850 D3 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D4 3.12524 -0.00000 0.00000 0.00001 0.00001 3.12524 D5 -2.87945 0.00000 0.00000 0.00001 0.00001 -2.87944 D6 -0.81726 -0.00000 0.00000 0.00001 0.00001 -0.81725 D7 1.28417 -0.00000 0.00000 0.00000 0.00000 1.28417 D8 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D9 3.13664 -0.00000 0.00000 0.00000 0.00000 3.13664 D10 -0.01150 -0.00000 0.00000 -0.00000 -0.00000 -0.01150 D11 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D12 -0.01221 0.00000 0.00000 -0.00000 -0.00000 -0.01221 D13 -3.02546 0.00000 0.00000 0.00000 0.00000 -3.02546 D14 0.00519 -0.00000 0.00000 0.00000 0.00000 0.00519 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01573 0.00000 0.00000 0.00000 0.00000 0.01573 D17 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12537 D18 3.01563 -0.00000 0.00000 -0.00000 -0.00000 3.01563 D19 -0.12547 -0.00000 0.00000 -0.00000 -0.00000 -0.12547 D20 1.74802 -0.00000 0.00000 -0.00000 -0.00000 1.74802 D21 -0.36167 -0.00000 0.00000 -0.00000 -0.00000 -0.36167 D22 -2.45015 -0.00000 0.00000 -0.00000 -0.00000 -2.45015 D23 -1.23827 -0.00000 0.00000 -0.00000 -0.00000 -1.23827 D24 2.93523 0.00000 0.00000 -0.00000 -0.00000 2.93523 D25 0.84675 0.00000 0.00000 -0.00000 -0.00000 0.84675 D26 0.01238 -0.00000 0.00000 -0.00000 -0.00000 0.01238 D27 -3.07587 -0.00000 0.00000 -0.00000 -0.00000 -3.07587 D28 -0.01271 0.00000 0.00000 0.00000 0.00000 -0.01271 D29 -3.13995 0.00000 0.00000 -0.00000 -0.00000 -3.13995 D30 1.20775 0.00000 0.00000 -0.00000 -0.00000 1.20775 D31 -0.88626 0.00000 0.00000 -0.00000 -0.00000 -0.88626 D32 -2.94876 0.00000 0.00000 0.00000 0.00000 -2.94875 D33 -2.99449 0.00000 0.00000 -0.00000 -0.00000 -2.99449 D34 1.19468 0.00000 0.00000 -0.00000 -0.00000 1.19468 D35 -0.86781 -0.00000 0.00000 0.00000 0.00000 -0.86781 D36 -0.89436 -0.00000 0.00000 -0.00000 -0.00000 -0.89436 D37 -2.98836 -0.00000 0.00000 -0.00000 -0.00000 -2.98837 D38 1.23232 -0.00000 0.00000 0.00000 0.00000 1.23232 D39 -0.08455 0.00000 0.00000 0.00000 0.00000 -0.08455 D40 -3.11788 0.00000 0.00000 0.00000 0.00000 -3.11788 D41 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 D42 -1.10201 0.00000 0.00000 0.00000 0.00000 -1.10201 D43 -2.23899 0.00000 0.00000 0.00000 0.00000 -2.23898 D44 1.01087 0.00000 0.00000 0.00000 0.00000 1.01087 D45 0.13166 -0.00000 0.00000 -0.00001 -0.00001 0.13165 D46 -3.01005 -0.00000 0.00000 -0.00001 -0.00001 -3.01005 D47 -1.91722 -0.00000 0.00000 -0.00001 -0.00001 -1.91723 D48 1.22426 -0.00000 0.00000 -0.00001 -0.00001 1.22426 D49 2.28130 -0.00000 0.00000 -0.00001 -0.00001 2.28129 D50 -0.86041 -0.00000 0.00000 -0.00001 -0.00001 -0.86041 D51 -3.06318 -0.00000 0.00000 -0.00000 -0.00000 -3.06318 D52 0.00892 -0.00000 0.00000 -0.00000 -0.00000 0.00892 D53 -0.02663 -0.00000 0.00000 0.00000 0.00000 -0.02662 D54 3.04548 -0.00000 0.00000 -0.00000 -0.00000 3.04547 D55 0.02431 0.00000 0.00000 0.00000 0.00000 0.02431 D56 3.11084 0.00000 0.00000 0.00000 0.00000 3.11084 D57 -3.00990 0.00000 0.00000 0.00000 0.00000 -3.00990 D58 0.07664 0.00000 0.00000 -0.00000 -0.00000 0.07664 D59 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D60 -0.05553 -0.00000 0.00000 -0.00000 -0.00000 -0.05553 D61 0.06324 0.00000 0.00000 0.00000 0.00000 0.06324 D62 -3.13006 -0.00000 0.00000 0.00000 0.00000 -3.13006 D63 -3.10532 0.00000 0.00000 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0.16925 D82 -2.97453 -0.00000 0.00000 -0.00007 -0.00007 -2.97459 D83 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D84 0.01558 -0.00000 0.00000 -0.00001 -0.00001 0.01557 D85 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D86 -3.12376 -0.00000 0.00000 -0.00001 -0.00001 -3.12377 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D89 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D90 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D91 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D92 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D93 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D94 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01000 D95 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D96 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D97 3.13558 0.00000 0.00000 0.00000 0.00000 3.13558 D98 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D99 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D100 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D103 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D104 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D105 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D106 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.799719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183771 5.328635 7.763336 2 9 0 -0.089069 7.404429 1.280572 3 9 0 2.988082 10.137064 4.855070 4 8 0 2.691320 5.904015 5.077232 5 1 0 1.741244 5.732896 5.023018 6 7 0 4.833619 6.200569 1.547246 7 7 0 4.813871 8.211986 2.584603 8 7 0 4.680244 7.210787 3.482530 9 7 0 1.873328 7.710288 8.780515 10 7 0 -0.074331 9.164262 15.980659 11 6 0 4.905555 7.554203 1.443682 12 6 0 4.682602 6.023654 2.846386 13 6 0 4.404237 7.493597 4.865637 14 6 0 2.899393 7.296867 5.173624 15 6 0 2.052570 8.086665 4.122561 16 6 0 1.301502 7.383945 3.176873 17 6 0 0.628665 8.092864 2.190191 18 6 0 0.631649 9.491712 2.160097 19 6 0 1.411701 10.164969 3.078567 20 6 0 2.124711 9.476426 4.020531 21 6 0 2.541078 7.826077 6.502737 22 6 0 2.189552 7.101981 7.628075 23 6 0 1.761170 5.487637 9.391389 24 6 0 1.642361 6.832719 9.766784 25 6 0 1.278708 7.310758 11.107973 26 6 0 1.207594 6.438963 12.203635 27 6 0 0.858955 6.911604 13.459808 28 6 0 0.577669 8.273785 13.634582 29 6 0 0.649919 9.155634 12.546487 30 6 0 0.998955 8.672485 11.295341 31 6 0 0.218184 8.765160 14.928373 32 1 0 5.036820 8.070312 0.502516 33 1 0 4.572729 5.084889 3.368151 34 1 0 1.276772 6.301067 3.148652 35 1 0 -0.018994 9.998635 1.447549 36 1 0 2.549479 8.903363 6.628487 37 1 0 1.601577 4.610550 10.004782 38 1 0 1.435367 5.384338 12.088241 39 1 0 0.806797 6.235361 14.306591 40 1 0 0.431340 10.208925 12.688538 41 1 0 1.057680 9.344154 10.445693 42 1 0 4.701125 8.521997 5.059192 43 1 0 4.975496 6.815777 5.504494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176416 0.000000 3 F 5.676787 5.450980 0.000000 4 O 2.793532 4.939274 4.249250 0.000000 5 H 2.805102 4.488872 4.580339 0.966884 0.000000 6 N 6.813350 5.074766 5.462939 4.139830 4.675734 7 N 6.484629 5.137263 3.492056 4.005641 4.640344 8 N 5.300959 5.256659 3.648338 2.864707 3.632490 9 N 2.608313 7.758460 4.747740 4.200719 4.248095 10 N 9.345344 14.805059 11.580304 11.711650 11.624994 11 C 7.231825 4.999530 4.688864 4.563841 5.112893 12 C 5.559101 5.208374 4.881224 2.992690 3.670675 13 C 4.244312 5.748951 2.998920 2.346408 3.196305 14 C 3.330565 4.909005 2.859381 1.411603 1.951922 15 C 4.569375 3.623391 2.369786 2.466447 2.539287 16 C 5.102778 2.351609 3.638758 2.780855 2.515470 17 C 6.412430 1.347773 4.104532 4.169006 3.851258 18 C 7.150984 2.376921 3.637600 5.061965 4.853475 19 C 6.777409 3.620176 2.375230 4.877275 4.851057 20 C 5.587150 4.086731 1.370514 3.768261 3.894361 21 C 2.820282 5.862292 2.873200 2.397698 2.685276 22 C 1.778506 6.750880 4.187951 2.862462 2.976860 23 C 1.689506 8.537144 6.610649 4.432888 4.375296 24 C 2.563044 8.679890 6.070798 4.894353 4.870596 25 C 3.991810 9.922570 7.071687 6.351711 6.303195 26 C 4.679958 11.042046 8.417096 7.298851 7.234956 27 C 6.058938 12.226014 9.432831 8.639466 8.564299 28 C 6.762026 12.402494 9.293101 9.127516 9.053676 29 C 6.314836 11.425133 8.098648 8.398220 8.337189 30 C 5.006014 10.153195 6.897732 7.013801 6.966650 31 C 8.186024 13.718908 10.536882 10.552133 10.470453 32 H 8.268989 5.227189 5.235792 5.578731 6.062942 33 H 5.008411 5.609868 5.499682 2.670511 3.343023 34 H 4.802456 2.563718 4.533797 2.424463 2.012909 35 H 8.157833 2.600518 4.546743 6.106252 5.837718 36 H 3.768329 6.148897 2.204404 3.379733 3.644535 37 H 2.424598 9.315357 7.680123 5.209734 5.108536 38 H 4.389535 11.100017 8.793071 7.141550 7.080426 39 H 6.747769 13.109022 10.455263 9.425618 9.344003 40 H 7.151633 11.759154 8.240468 9.031707 8.972785 41 H 4.958579 9.438061 5.967430 6.582074 6.550866 42 H 4.883341 6.202651 2.363181 3.300526 4.067098 43 H 3.886860 6.621015 3.924603 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960073 6.876615 6.016388 0.000000 10 N 15.530450 14.291804 13.513892 7.599308 0.000000 11 C 1.359495 1.320146 2.079809 7.940270 15.450413 12 C 1.319800 2.207841 1.346837 6.778691 14.317854 13 C 3.587201 2.426314 1.438453 4.666768 12.099273 14 C 4.253671 3.347491 2.457364 3.772717 11.363196 15 C 4.233656 3.163195 2.842793 4.676572 12.095429 16 C 4.065945 3.656935 3.396956 5.642189 12.999976 17 C 4.655727 4.205437 4.343212 6.717732 13.849877 18 C 5.372500 4.394188 4.831415 6.967437 13.842455 19 C 5.456275 3.953847 4.424223 6.225011 13.025885 20 C 4.917984 3.300346 3.457357 5.083295 12.164617 21 C 5.696921 4.546019 3.751834 2.376462 9.922808 22 C 6.691795 5.792735 4.837450 1.340953 8.896282 23 C 8.454514 7.941877 6.812111 2.307797 7.765636 24 C 8.839940 7.971485 6.990244 1.340223 6.855317 25 C 10.260479 9.271324 8.350319 2.435212 5.386024 26 C 11.258931 10.424713 9.418741 3.711768 4.830786 27 C 12.578262 11.644847 10.688210 4.854136 3.507161 28 C 12.981334 11.834326 11.001147 5.055514 2.592707 29 C 12.133386 10.838270 10.108475 4.215246 3.509722 30 C 10.762917 9.520641 8.759478 2.831024 4.831769 31 C 14.385198 13.183133 12.382785 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593419 14.046772 34 H 3.902020 4.059660 3.538741 5.836066 13.216799 35 H 6.163043 5.276513 5.830616 7.911372 14.557147 36 H 6.192043 4.685987 4.159569 2.551830 9.716768 37 H 9.192615 8.851454 7.666759 3.343809 7.697796 38 H 11.105266 10.475163 9.376748 4.067297 5.631867 39 H 13.379738 12.544668 11.537562 5.818110 3.486739 40 H 12.632314 11.193027 10.573201 4.857484 3.490715 41 H 10.164753 8.785643 8.133871 2.471359 5.652403 42 H 4.211929 2.496479 2.050748 4.743791 11.937166 43 H 4.007296 3.240569 2.081236 4.599556 11.864492 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243038 3.196395 1.548584 0.000000 15 C 3.949612 3.577947 2.536578 1.563849 0.000000 16 C 4.002766 3.659433 3.534248 2.558877 1.397228 17 C 4.374840 4.598546 4.666055 3.832843 2.400333 18 C 4.746943 5.376676 5.054189 4.363640 2.800792 19 C 4.657893 5.282347 4.391482 3.850778 2.412463 20 C 4.250669 4.454555 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502399 1.474786 2.443723 22 C 6.769630 5.499330 3.562198 2.562457 3.643761 23 C 8.793402 7.187430 5.611784 4.728469 5.882212 24 C 8.969002 7.601944 5.664446 4.784630 5.796370 25 C 10.325300 9.027567 6.983489 6.151693 7.070847 26 C 11.432204 9.990309 8.073227 7.281432 8.290517 27 C 12.695480 11.316071 9.314909 8.542405 9.486289 28 C 12.956328 11.760048 9.599255 8.827943 9.627507 29 C 11.997804 10.961924 8.709347 7.929329 8.606547 30 C 10.656795 9.590120 7.370673 6.555869 7.273381 31 C 14.327413 13.168951 10.972628 10.222519 10.981388 32 H 1.081384 3.131774 4.446300 5.194811 4.691560 33 H 3.148312 1.079625 2.841255 3.309476 3.991365 34 H 4.200636 3.430452 3.761809 2.779394 2.176861 35 H 5.497858 6.313654 6.125643 5.449786 3.886218 36 H 5.852651 5.210299 2.921507 2.195426 2.682084 37 H 9.637105 7.920367 6.525157 5.678091 6.847430 38 H 11.404261 9.816575 8.088830 7.322095 8.434191 39 H 13.564424 12.099710 10.181176 9.429573 10.425629 40 H 12.390034 11.509025 9.184481 8.428837 8.972643 41 H 9.952200 9.050704 6.764690 5.947941 6.523272 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576786 4.725098 5.027801 4.297772 3.009711 22 C 4.547674 5.743587 6.167387 5.539401 4.319325 23 C 6.513639 7.741255 8.342663 7.864558 6.699905 24 C 6.621704 7.747276 8.121174 7.475916 6.343601 25 C 7.931471 8.975582 9.232537 8.522650 7.459067 26 C 9.076577 10.165609 10.513023 9.858582 8.776702 27 C 10.303287 11.333696 11.592761 10.893121 9.863084 28 C 10.520429 11.445934 11.539066 10.756469 9.811710 29 C 9.557882 10.410705 10.391842 9.551993 8.658513 30 C 8.225655 9.131091 9.179256 8.361414 7.405168 31 C 11.881880 12.762513 12.795612 11.991740 11.096024 32 H 4.644985 4.720232 4.916654 4.915802 4.778490 33 H 4.002896 5.098151 6.034202 5.990256 5.069911 34 H 1.083528 2.132891 3.402006 3.866892 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903560 4.898033 3.935494 2.703750 37 H 7.375778 8.610510 9.290080 8.880319 7.730568 38 H 9.133939 10.293604 10.774253 10.199471 9.072394 39 H 11.199759 12.259249 12.576637 11.911181 10.864825 40 H 9.960395 10.711299 10.554742 9.659947 8.862189 41 H 7.532437 8.360806 8.297853 7.421159 6.514504 42 H 4.049163 5.000025 5.089767 4.176426 2.937288 43 H 4.386213 5.613421 6.100379 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802847 3.603182 2.550138 1.469543 0.000000 26 C 6.016852 4.726477 3.019966 2.506454 1.401984 27 C 7.215722 5.984635 4.403829 3.776027 2.422116 28 C 7.410710 6.328461 5.212291 4.262640 2.793318 29 C 6.470790 5.547859 4.964245 3.756012 2.422450 30 C 5.105253 4.163274 3.788042 2.476933 1.402736 31 C 8.790282 7.742532 6.616732 5.692505 4.223203 32 H 6.503155 7.734222 9.818970 9.943875 11.277236 33 H 4.633287 5.281585 6.659315 7.251515 8.701145 34 H 3.895384 4.641106 6.314118 6.649510 8.023109 35 H 6.068682 7.174063 9.307131 9.054987 10.111009 36 H 1.084633 2.091340 4.463435 3.867730 4.921082 37 H 4.846297 3.493090 1.082129 2.235250 2.934690 38 H 6.195365 4.838613 2.718424 2.744052 2.167156 39 H 8.150966 6.874999 5.062521 4.654552 3.407394 40 H 6.956514 6.192955 5.910177 4.626228 3.408165 41 H 4.477938 3.774579 4.059455 2.666472 2.149922 42 H 2.689596 3.863108 6.051331 5.862688 7.054629 43 H 2.818437 3.514682 5.215727 5.410840 6.731288 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410599 1.401858 0.000000 29 C 2.794432 2.431774 1.402437 0.000000 30 C 2.420154 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419359 13.663403 13.869989 12.863905 11.539153 33 H 9.551096 10.907362 11.468616 10.779668 9.406543 34 H 9.056298 10.337663 10.692759 9.841789 8.489367 35 H 11.396016 12.433621 12.322941 11.150987 9.988689 36 H 6.241491 7.313818 7.305462 6.220506 4.923105 37 H 2.886741 4.217055 5.257673 5.293743 4.304418 38 H 1.085095 2.132133 3.387583 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148288 1.084661 42 H 8.221123 9.376886 9.518498 8.536589 7.253845 43 H 7.695295 8.957797 9.357617 8.589250 7.265959 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889732 4.164132 0.000000 34 H 12.081150 4.926482 3.520029 0.000000 35 H 13.539214 5.492975 6.994107 4.271389 0.000000 36 H 8.622189 6.663959 5.413323 4.527801 5.885473 37 H 6.589106 10.680070 7.286811 7.068936 10.241286 38 H 4.580157 12.426341 9.272146 8.987870 11.688936 39 H 2.670760 14.553784 11.625631 11.168026 13.423826 40 H 2.673341 13.201638 11.413871 10.343864 11.251971 41 H 4.597217 10.785314 8.977110 7.909184 9.085932 42 H 10.842353 4.591297 3.832729 4.506538 6.124046 43 H 10.735064 5.157267 2.778876 4.415368 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590426 2.228717 0.000000 39 H 8.313150 4.666610 2.457726 0.000000 40 H 6.550971 6.317738 4.964380 4.306771 0.000000 41 H 4.121993 4.785105 4.303575 4.963271 2.484046 42 H 2.690298 7.026057 8.361675 10.291204 8.904140 43 H 3.392187 6.041436 7.610996 9.756631 9.152775 41 42 43 41 H 0.000000 42 H 6.554771 0.000000 43 H 6.793925 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396587 0.0578607 0.0550275 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6298507685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5850348184 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000060 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2905 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2906 850. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 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 0.000000549 -0.000000032 -0.000000122 2 9 -0.000000650 -0.000000060 0.000000261 3 9 -0.000000802 0.000000250 0.000000016 4 8 0.000000160 0.000000199 -0.000000196 5 1 0.000000047 0.000000044 -0.000000073 6 7 -0.000000403 0.000000876 -0.000000476 7 7 -0.000000636 0.000000802 -0.000000276 8 7 -0.000000388 0.000000672 -0.000000405 9 7 0.000000236 -0.000000180 -0.000000015 10 7 0.000000842 -0.000001047 0.000000356 11 6 -0.000000699 0.000000911 -0.000000315 12 6 -0.000000183 0.000000789 -0.000000340 13 6 -0.000000262 0.000000545 -0.000000240 14 6 -0.000000229 0.000000426 -0.000000144 15 6 -0.000000421 -0.000000028 0.000000060 16 6 -0.000000396 0.000000118 0.000000109 17 6 -0.000000698 0.000000096 0.000000261 18 6 -0.000000939 -0.000000061 0.000000333 19 6 -0.000001043 0.000000129 0.000000215 20 6 -0.000000640 0.000000256 0.000000179 21 6 -0.000000097 0.000000003 -0.000000025 22 6 0.000000191 0.000000014 -0.000000005 23 6 0.000000723 -0.000000281 -0.000000176 24 6 0.000000494 -0.000000273 0.000000060 25 6 0.000000588 -0.000000415 0.000000080 26 6 0.000000878 -0.000000545 0.000000065 27 6 0.000000940 -0.000000598 0.000000133 28 6 0.000000723 -0.000000783 0.000000213 29 6 0.000000388 -0.000000699 0.000000361 30 6 0.000000343 -0.000000520 0.000000209 31 6 0.000000776 -0.000000904 0.000000319 32 1 -0.000000893 0.000000976 -0.000000342 33 1 0.000000030 0.000000687 -0.000000462 34 1 -0.000000233 0.000000072 0.000000027 35 1 -0.000001157 -0.000000049 0.000000437 36 1 -0.000000294 0.000000098 0.000000044 37 1 0.000000965 -0.000000334 -0.000000101 38 1 0.000001089 -0.000000503 -0.000000065 39 1 0.000001197 -0.000000755 0.000000076 40 1 0.000000214 -0.000000722 0.000000385 41 1 0.000000099 -0.000000442 0.000000245 42 1 -0.000000412 0.000000627 -0.000000254 43 1 0.000000002 0.000000640 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000021 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 37 DE= 2.73D-12 DEPred=-3.80D-12 R=-7.18D-01 Trust test=-7.18D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00035 0.00229 0.00563 0.00646 0.01092 Eigenvalues --- 0.01311 0.01381 0.01517 0.01578 0.01798 Eigenvalues --- 0.01826 0.01843 0.01909 0.02021 0.02057 Eigenvalues --- 0.02063 0.02100 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02177 0.02196 0.02201 0.02263 Eigenvalues --- 0.02290 0.02373 0.02385 0.02458 0.02461 Eigenvalues --- 0.02551 0.03768 0.04656 0.05345 0.05480 Eigenvalues --- 0.05727 0.06368 0.06560 0.07302 0.07439 Eigenvalues --- 0.07989 0.08358 0.09263 0.12636 0.13065 Eigenvalues --- 0.15245 0.15683 0.15853 0.15907 0.15978 Eigenvalues --- 0.16001 0.16005 0.16010 0.16039 0.16156 Eigenvalues --- 0.16209 0.16452 0.19234 0.21250 0.22033 Eigenvalues --- 0.22983 0.23244 0.23346 0.23586 0.23779 Eigenvalues --- 0.23985 0.24370 0.24662 0.24839 0.24965 Eigenvalues --- 0.25158 0.25373 0.25667 0.25874 0.26014 Eigenvalues --- 0.27098 0.29341 0.32660 0.33425 0.34377 Eigenvalues --- 0.34474 0.34915 0.35027 0.35272 0.35297 Eigenvalues --- 0.35315 0.35388 0.35468 0.35588 0.35750 Eigenvalues --- 0.35913 0.35992 0.36411 0.37490 0.39983 Eigenvalues --- 0.40651 0.41202 0.41927 0.41969 0.42369 Eigenvalues --- 0.43238 0.43900 0.44809 0.45210 0.45452 Eigenvalues --- 0.45835 0.46475 0.46600 0.46890 0.48596 Eigenvalues --- 0.49191 0.51448 0.52054 0.52248 0.52906 Eigenvalues --- 0.53666 0.54151 0.55051 0.56589 0.57743 Eigenvalues --- 0.60298 0.66642 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.21100552D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.49524524D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 -0.00000 0.00000 0.00000 0.00000 3.36089 R2 3.19270 -0.00000 0.00000 0.00000 0.00000 3.19270 R3 2.54692 -0.00000 0.00000 0.00000 0.00000 2.54692 R4 2.58990 -0.00000 0.00000 -0.00000 -0.00000 2.58990 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82715 R6 2.66754 0.00000 0.00000 0.00000 0.00000 2.66754 R7 2.56907 0.00000 0.00000 -0.00000 -0.00000 2.56907 R8 2.49406 0.00000 0.00000 0.00000 0.00000 2.49406 R9 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 -0.00000 0.00000 -0.00000 -0.00000 2.54515 R12 2.71828 -0.00000 0.00000 0.00000 0.00000 2.71828 R13 2.53403 -0.00000 0.00000 0.00000 0.00000 2.53403 R14 2.53265 0.00000 0.00000 -0.00000 -0.00000 2.53265 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R18 2.92640 -0.00000 0.00000 0.00000 0.00000 2.92640 R19 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95525 -0.00000 0.00000 -0.00000 -0.00000 2.95524 R22 2.78694 -0.00000 0.00000 0.00000 0.00000 2.78694 R23 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R24 2.63686 0.00000 0.00000 0.00000 0.00000 2.63686 R25 2.62449 0.00000 0.00000 0.00000 0.00000 2.62449 R26 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64406 R28 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R29 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R30 2.58400 0.00000 0.00000 0.00000 0.00000 2.58400 R31 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R32 2.04966 0.00000 0.00000 -0.00000 -0.00000 2.04966 R33 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R34 2.04493 0.00000 0.00000 0.00000 0.00000 2.04493 R35 2.77703 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2.24950 A8 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A9 2.01153 0.00000 0.00000 0.00000 0.00000 2.01153 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A12 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92514 A13 2.21921 0.00000 0.00000 0.00000 0.00000 2.21921 A14 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A15 1.93126 -0.00000 0.00000 -0.00000 -0.00000 1.93126 A16 1.88032 0.00000 0.00000 -0.00000 -0.00000 1.88032 A17 1.91761 -0.00000 0.00000 0.00000 0.00000 1.91761 A18 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A19 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A20 1.91745 -0.00000 0.00000 0.00000 0.00000 1.91745 A21 1.82865 0.00000 0.00000 -0.00000 -0.00000 1.82865 A22 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A23 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96037 A24 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A25 1.94954 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A26 1.86808 0.00000 0.00000 0.00000 0.00000 1.86808 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A29 2.07056 -0.00000 0.00000 -0.00000 -0.00000 2.07056 A30 2.07665 -0.00000 0.00000 0.00000 0.00000 2.07665 A31 2.13239 0.00000 0.00000 -0.00000 -0.00000 2.13239 A32 2.07211 -0.00000 0.00000 0.00000 0.00000 2.07211 A33 2.06774 -0.00000 0.00000 -0.00000 -0.00000 2.06774 A34 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A35 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A36 2.06522 0.00000 0.00000 -0.00000 -0.00000 2.06522 A37 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A38 2.14777 -0.00000 0.00000 -0.00000 -0.00000 2.14777 A39 2.10301 -0.00000 0.00000 0.00000 0.00000 2.10301 A40 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05798 A41 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A42 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A43 2.22301 0.00000 0.00000 -0.00000 -0.00000 2.22301 A44 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 A45 2.01250 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2.09291 A64 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A65 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A66 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08771 0.00000 0.00000 -0.00000 -0.00000 2.08771 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.10289 -0.00000 0.00000 0.00000 0.00000 2.10289 A70 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10511 A71 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A72 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A74 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D1 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D2 3.07850 -0.00000 0.00000 -0.00000 -0.00000 3.07850 D3 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D4 3.12524 0.00000 0.00000 -0.00001 -0.00001 3.12523 D5 -2.87944 -0.00000 0.00000 -0.00001 -0.00001 -2.87945 D6 -0.81725 -0.00000 0.00000 -0.00001 -0.00001 -0.81726 D7 1.28417 0.00000 0.00000 -0.00001 -0.00001 1.28417 D8 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D9 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D10 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D11 3.12957 -0.00000 0.00000 -0.00000 -0.00000 3.12957 D12 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01221 D13 -3.02546 0.00000 0.00000 -0.00000 -0.00000 -3.02546 D14 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01573 -0.00000 0.00000 -0.00000 -0.00000 0.01573 D17 -3.12537 0.00000 0.00000 0.00000 0.00000 -3.12537 D18 3.01563 -0.00000 0.00000 0.00000 0.00000 3.01563 D19 -0.12547 0.00000 0.00000 0.00000 0.00000 -0.12547 D20 1.74802 0.00000 0.00000 0.00000 0.00000 1.74802 D21 -0.36167 0.00000 0.00000 0.00000 0.00000 -0.36166 D22 -2.45015 0.00000 0.00000 0.00000 0.00000 -2.45015 D23 -1.23827 -0.00000 0.00000 0.00000 0.00000 -1.23827 D24 2.93523 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84675 0.00000 0.00000 0.00000 0.00000 0.84675 D26 0.01238 0.00000 0.00000 0.00000 0.00000 0.01238 D27 -3.07587 0.00000 0.00000 0.00000 0.00000 -3.07587 D28 -0.01271 -0.00000 0.00000 -0.00000 -0.00000 -0.01271 D29 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D30 1.20775 -0.00000 0.00000 0.00000 0.00000 1.20775 D31 -0.88626 0.00000 0.00000 0.00000 0.00000 -0.88626 D32 -2.94875 -0.00000 0.00000 -0.00000 -0.00000 -2.94876 D33 -2.99449 -0.00000 0.00000 0.00000 0.00000 -2.99449 D34 1.19468 0.00000 0.00000 0.00000 0.00000 1.19469 D35 -0.86781 -0.00000 0.00000 -0.00000 -0.00000 -0.86781 D36 -0.89436 0.00000 0.00000 0.00000 0.00000 -0.89436 D37 -2.98837 0.00000 0.00000 0.00000 0.00000 -2.98836 D38 1.23232 -0.00000 0.00000 -0.00000 -0.00000 1.23232 D39 -0.08455 0.00000 0.00000 -0.00000 -0.00000 -0.08455 D40 -3.11788 0.00000 0.00000 -0.00000 -0.00000 -3.11788 D41 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 D42 -1.10201 0.00000 0.00000 -0.00000 -0.00000 -1.10201 D43 -2.23898 -0.00000 0.00000 -0.00000 -0.00000 -2.23899 D44 1.01087 -0.00000 0.00000 -0.00000 -0.00000 1.01087 D45 0.13165 0.00000 0.00000 0.00001 0.00001 0.13166 D46 -3.01005 0.00000 0.00000 0.00001 0.00001 -3.01004 D47 -1.91723 0.00000 0.00000 0.00001 0.00001 -1.91721 D48 1.22426 0.00000 0.00000 0.00001 0.00001 1.22427 D49 2.28129 0.00000 0.00000 0.00001 0.00001 2.28130 D50 -0.86041 0.00000 0.00000 0.00001 0.00001 -0.86040 D51 -3.06318 -0.00000 0.00000 -0.00000 -0.00000 -3.06318 D52 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D53 -0.02662 -0.00000 0.00000 -0.00000 -0.00000 -0.02663 D54 3.04547 -0.00000 0.00000 0.00000 0.00000 3.04548 D55 0.02431 0.00000 0.00000 -0.00000 -0.00000 0.02431 D56 3.11084 0.00000 0.00000 0.00000 0.00000 3.11084 D57 -3.00990 -0.00000 0.00000 -0.00000 -0.00000 -3.00990 D58 0.07664 0.00000 0.00000 0.00000 0.00000 0.07664 D59 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D60 -0.05553 -0.00000 0.00000 0.00000 0.00000 -0.05553 D61 0.06324 -0.00000 0.00000 -0.00000 -0.00000 0.06324 D62 -3.13006 -0.00000 0.00000 -0.00000 -0.00000 -3.13006 D63 -3.10532 0.00000 0.00000 0.00000 0.00000 -3.10532 D64 0.08933 0.00000 0.00000 -0.00000 -0.00000 0.08933 D65 0.08866 0.00000 0.00000 -0.00000 -0.00000 0.08866 D66 -2.99987 0.00000 0.00000 -0.00000 -0.00000 -2.99987 D67 -0.03864 0.00000 0.00000 0.00000 0.00000 -0.03864 D68 3.04733 0.00000 0.00000 0.00000 0.00000 3.04733 D69 3.04166 -0.00000 0.00000 0.00000 0.00000 3.04166 D70 -0.04356 -0.00000 0.00000 -0.00000 -0.00000 -0.04356 D71 0.07045 0.00000 0.00000 -0.00000 -0.00000 0.07045 D72 -3.13179 -0.00000 0.00000 -0.00001 -0.00001 -3.13179 D73 -3.07103 0.00000 0.00000 0.00000 0.00000 -3.07103 D74 0.00991 0.00000 0.00000 -0.00000 -0.00000 0.00991 D75 0.00726 -0.00000 0.00000 0.00000 0.00000 0.00727 D76 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13364 D77 -3.11657 -0.00000 0.00000 0.00001 0.00001 -3.11656 D78 0.00981 -0.00000 0.00000 0.00000 0.00000 0.00981 D79 -2.98833 0.00000 0.00000 0.00007 0.00007 -2.98826 D80 0.15102 0.00000 0.00000 0.00007 0.00007 0.15109 D81 0.16925 0.00000 0.00000 0.00007 0.00007 0.16932 D82 -2.97459 0.00000 0.00000 0.00007 0.00007 -2.97452 D83 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D84 0.01557 0.00000 0.00000 0.00001 0.00001 0.01558 D85 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12377 0.00000 0.00000 0.00001 0.00001 -3.12376 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D89 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D90 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D91 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D93 3.12723 -0.00000 0.00000 -0.00001 -0.00001 3.12723 D94 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D95 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13558 D98 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D99 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D103 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D104 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D106 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.504337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183753 5.328637 7.763334 2 9 0 -0.089052 7.404467 1.280547 3 9 0 2.988099 10.137062 4.855075 4 8 0 2.691288 5.904016 5.077228 5 1 0 1.741210 5.732909 5.023016 6 7 0 4.833609 6.200550 1.547253 7 7 0 4.813885 8.211965 2.584614 8 7 0 4.680237 7.210766 3.482538 9 7 0 1.873322 7.710291 8.780516 10 7 0 -0.074327 9.164251 15.980666 11 6 0 4.905566 7.554183 1.443692 12 6 0 4.682582 6.023634 2.846392 13 6 0 4.404226 7.493578 4.865644 14 6 0 2.899378 7.296866 5.173622 15 6 0 2.052572 8.086675 4.122555 16 6 0 1.301504 7.383965 3.176859 17 6 0 0.628682 8.092893 2.190174 18 6 0 0.631681 9.491741 2.160082 19 6 0 1.411733 10.164987 3.078560 20 6 0 2.124728 9.476435 4.020528 21 6 0 2.541065 7.826077 6.502735 22 6 0 2.189539 7.101982 7.628074 23 6 0 1.761160 5.487639 9.391390 24 6 0 1.642359 6.832722 9.766785 25 6 0 1.278710 7.310760 11.107976 26 6 0 1.207680 6.438977 12.203653 27 6 0 0.859042 6.911615 13.459827 28 6 0 0.577673 8.273781 13.634586 29 6 0 0.649841 9.155618 12.546476 30 6 0 0.998877 8.672471 11.295330 31 6 0 0.218188 8.765152 14.928378 32 1 0 5.036844 8.070292 0.502528 33 1 0 4.572692 5.084870 3.368154 34 1 0 1.276762 6.301087 3.148637 35 1 0 -0.018950 9.998672 1.447529 36 1 0 2.549471 8.903363 6.628485 37 1 0 1.601562 4.610553 10.004782 38 1 0 1.435523 5.384365 12.088269 39 1 0 0.806951 6.235382 14.306622 40 1 0 0.431198 10.208897 12.688517 41 1 0 1.057538 9.344131 10.445669 42 1 0 4.701125 8.521973 5.059202 43 1 0 4.975474 6.815750 5.504503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176436 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793532 4.939274 4.249250 0.000000 5 H 2.805107 4.488879 4.580338 0.966884 0.000000 6 N 6.813343 5.074756 5.462941 4.139831 4.675741 7 N 6.484622 5.137259 3.492060 4.005643 4.640351 8 N 5.300949 5.256653 3.648341 2.864708 3.632494 9 N 2.608314 7.758477 4.747739 4.200718 4.248094 10 N 9.345341 14.805085 11.580310 11.711648 11.624989 11 C 7.231819 4.999524 4.688867 4.563843 5.112900 12 C 5.559091 5.208364 4.881226 2.992690 3.670679 13 C 4.244300 5.748948 2.998922 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569383 3.623391 2.369786 2.466446 2.539289 16 C 5.102792 2.351609 3.638758 2.780854 2.515476 17 C 6.412446 1.347773 4.104531 4.169005 3.851264 18 C 7.150999 2.376921 3.637600 5.061965 4.853479 19 C 6.777419 3.620176 2.375230 4.877274 4.851059 20 C 5.587156 4.086730 1.370514 3.768260 3.894362 21 C 2.820282 5.862296 2.873199 2.397698 2.685273 22 C 1.778506 6.750894 4.187950 2.862462 2.976859 23 C 1.689506 8.537170 6.610647 4.432888 4.375300 24 C 2.563044 8.679913 6.070797 4.894352 4.870596 25 C 3.991810 9.922596 7.071687 6.351710 6.303194 26 C 4.679958 11.042097 8.417085 7.298849 7.234966 27 C 6.058937 12.226064 9.432823 8.639465 8.564307 28 C 6.762024 12.402520 9.293104 9.127515 9.053673 29 C 6.314834 11.425132 8.098662 8.398219 8.337175 30 C 5.006012 10.153191 6.897746 7.013799 6.966635 31 C 8.186021 13.718934 10.536886 10.552132 10.470449 32 H 8.268985 5.227184 5.235796 5.578733 6.062951 33 H 5.008399 5.609856 5.499682 2.670508 3.343024 34 H 4.802471 2.563718 4.533797 2.424462 2.012917 35 H 8.157850 2.600518 4.546742 6.106251 5.837722 36 H 3.768329 6.148897 2.204402 3.379733 3.644530 37 H 2.424599 9.315386 7.680122 5.209735 5.108540 38 H 4.389534 11.100089 8.793049 7.141545 7.080447 39 H 6.747769 13.109088 10.455250 9.425616 9.344017 40 H 7.151630 11.759135 8.240492 9.031706 8.972765 41 H 4.958576 9.438031 5.967457 6.582073 6.550840 42 H 4.883328 6.202648 2.363183 3.300526 4.067098 43 H 3.886840 6.621012 3.924605 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960070 6.876612 6.016383 0.000000 10 N 15.530447 14.291804 13.513888 7.599309 0.000000 11 C 1.359495 1.320146 2.079808 7.940268 15.450413 12 C 1.319800 2.207841 1.346837 6.778686 14.317849 13 C 3.587201 2.426314 1.438453 4.666761 12.099268 14 C 4.253671 3.347493 2.457364 3.772717 11.363197 15 C 4.233653 3.163196 2.842791 4.676580 12.095440 16 C 4.065939 3.656934 3.396952 5.642201 12.999992 17 C 4.655720 4.205436 4.343208 6.717746 13.849898 18 C 5.372495 4.394187 4.831412 6.967451 13.842479 19 C 5.456272 3.953848 4.424222 6.225022 13.025904 20 C 4.917983 3.300348 3.457357 5.083302 12.164629 21 C 5.696921 4.546020 3.751834 2.376462 9.922809 22 C 6.691791 5.792732 4.837445 1.340953 8.896282 23 C 8.454506 7.941869 6.812100 2.307797 7.765632 24 C 8.839934 7.971479 6.990234 1.340223 6.855316 25 C 10.260473 9.271318 8.350311 2.435212 5.386023 26 C 11.258911 10.424688 9.418713 3.711763 4.830786 27 C 12.578245 11.644826 10.688186 4.854133 3.507160 28 C 12.981329 11.834323 11.001141 5.055514 2.592707 29 C 12.133395 10.838286 10.108487 4.215250 3.509722 30 C 10.762926 9.520658 8.759492 2.831031 4.831769 31 C 14.385194 13.183132 12.382780 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336878 33 H 2.151395 3.232775 2.131686 6.593413 14.046764 34 H 3.902013 4.059658 3.538736 5.836078 13.216812 35 H 6.163036 5.276512 5.830612 7.911389 14.557176 36 H 6.192045 4.685990 4.159572 2.551830 9.716772 37 H 9.192608 8.851446 7.666748 3.343809 7.697789 38 H 11.105232 10.475119 9.376700 4.067287 5.631868 39 H 13.379712 12.544635 11.537526 5.818105 3.486738 40 H 12.632333 11.193058 10.573228 4.857492 3.490714 41 H 10.164774 8.785678 8.133904 2.471371 5.652403 42 H 4.211929 2.496479 2.050748 4.743783 11.937162 43 H 4.007297 3.240568 2.081236 4.599544 11.864482 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949611 3.577944 2.536577 1.563848 0.000000 16 C 4.002763 3.659426 3.534246 2.558877 1.397228 17 C 4.374835 4.598539 4.666053 3.832842 2.400333 18 C 4.746940 5.376670 5.054188 4.363639 2.800793 19 C 4.657892 5.282344 4.391481 3.850778 2.412464 20 C 4.250670 4.454553 3.137205 2.584614 1.395367 21 C 5.590949 4.604752 2.502398 1.474786 2.443726 22 C 6.769628 5.499325 3.562191 2.562457 3.643768 23 C 8.793395 7.187419 5.611770 4.728468 5.882221 24 C 8.968997 7.601935 5.664435 4.784629 5.796379 25 C 10.325295 9.027558 6.983479 6.151692 7.070857 26 C 11.432183 9.990285 8.073194 7.281425 8.290531 27 C 12.695462 11.316050 9.314880 8.542400 9.486303 28 C 12.956326 11.760041 9.599248 8.827944 9.627517 29 C 11.997817 10.961932 8.709361 7.929335 8.606553 30 C 10.656808 9.590129 7.370688 6.555875 7.273385 31 C 14.327412 13.168946 10.972622 10.222520 10.981399 32 H 1.081384 3.131774 4.446300 5.194812 4.691561 33 H 3.148312 1.079625 2.841255 3.309474 3.991360 34 H 4.200632 3.430444 3.761806 2.779393 2.176861 35 H 5.497854 6.313647 6.125642 5.449785 3.886219 36 H 5.852654 5.210301 2.921510 2.195426 2.682084 37 H 9.637099 7.920356 6.525144 5.678091 6.847440 38 H 11.404224 9.816534 8.088775 7.322081 8.434206 39 H 13.564396 12.099679 10.181135 9.429565 10.425645 40 H 12.390059 11.509045 9.184511 8.428848 8.972646 41 H 9.952227 9.050727 6.764728 5.947954 6.523271 42 H 3.748376 3.337449 1.087755 2.181805 2.842820 43 H 4.127997 2.789047 1.092664 2.156647 3.473958 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784941 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576790 4.725101 5.027804 4.297774 3.009713 22 C 4.547684 5.743599 6.167398 5.539409 4.319330 23 C 6.513657 7.741276 8.342683 7.864572 6.699913 24 C 6.621719 7.747296 8.121193 7.475930 6.343609 25 C 7.931487 8.975603 9.232558 8.522665 7.459076 26 C 9.076608 10.165650 10.513061 9.858606 8.776712 27 C 10.303316 11.333736 11.592799 10.893145 9.863095 28 C 10.520445 11.445955 11.539089 10.756486 9.811721 29 C 9.557884 10.410707 10.391847 9.552002 8.658523 30 C 8.225655 9.131090 9.179258 8.361420 7.405177 31 C 11.881896 12.762534 12.795635 11.991758 11.096036 32 H 4.644983 4.720229 4.916652 4.915803 4.778492 33 H 4.002887 5.098142 6.034195 5.990251 5.069908 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401599 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903560 4.898033 3.935493 2.703749 37 H 7.375797 8.610534 9.290101 8.880334 7.730577 38 H 9.133979 10.293658 10.774302 10.199498 9.072402 39 H 11.199796 12.259300 12.576685 11.911210 10.864837 40 H 9.960387 10.711287 10.554735 9.659950 8.862199 41 H 7.532421 8.360784 8.297837 7.421156 6.514510 42 H 4.049161 5.000023 5.089766 4.176426 2.937289 43 H 4.386211 5.613419 6.100378 5.459197 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802846 3.603182 2.550136 1.469542 0.000000 26 C 6.016845 4.726473 3.019968 2.506453 1.401984 27 C 7.215717 5.984631 4.403829 3.776026 2.422115 28 C 7.410711 6.328461 5.212288 4.262639 2.793317 29 C 6.470797 5.547862 4.964239 3.756012 2.422450 30 C 5.105261 4.163277 3.788036 2.476933 1.402735 31 C 8.790283 7.742532 6.616729 5.692504 4.223202 32 H 6.503157 7.734221 9.818965 9.943871 11.277233 33 H 4.633284 5.281579 6.659302 7.251504 8.701134 34 H 3.895386 4.641115 6.314135 6.649525 8.023124 35 H 6.068686 7.174076 9.307154 9.055009 10.111034 36 H 1.084633 2.091340 4.463434 3.867730 4.921083 37 H 4.846297 3.493091 1.082129 2.235250 2.934687 38 H 6.195350 4.838604 2.718430 2.744049 2.167155 39 H 8.150958 6.874995 5.062523 4.654551 3.407393 40 H 6.956526 6.192961 5.910171 4.626228 3.408164 41 H 4.477954 3.774587 4.059448 2.666473 2.149922 42 H 2.689595 3.863100 6.051317 5.862675 7.054618 43 H 2.818435 3.514671 5.215705 5.410821 6.731271 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793783 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419340 13.663388 13.869988 12.863920 11.539167 33 H 9.551070 10.907340 11.468607 10.779673 9.406548 34 H 9.056330 10.337693 10.692772 9.841787 8.489363 35 H 11.396063 12.433668 12.322969 11.150993 9.988691 36 H 6.241482 7.313812 7.305464 6.220518 4.923117 37 H 2.886747 4.217055 5.257667 5.293732 4.304407 38 H 1.085095 2.132134 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221084 9.376853 9.518491 8.536609 7.253867 43 H 7.695248 8.957756 9.357604 8.589265 7.265976 31 32 33 34 35 31 C 0.000000 32 H 15.225224 0.000000 33 H 12.889723 4.164132 0.000000 34 H 12.081163 4.926479 3.520018 0.000000 35 H 13.539243 5.492971 6.994099 4.271390 0.000000 36 H 8.622192 6.663962 5.413324 4.527801 5.885473 37 H 6.589098 10.680066 7.286798 7.068956 10.241312 38 H 4.580158 12.426307 9.272105 8.987914 11.688997 39 H 2.670760 14.553759 11.625599 11.168065 13.423886 40 H 2.673341 13.201664 11.413885 10.343852 11.251961 41 H 4.597217 10.785342 8.977128 7.909163 9.085910 42 H 10.842348 4.591296 3.832729 4.506535 6.124045 43 H 10.735053 5.157266 2.778878 4.415366 7.178739 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590407 2.228737 0.000000 39 H 8.313139 4.666615 2.457727 0.000000 40 H 6.550990 6.317724 4.964380 4.306771 0.000000 41 H 4.122018 4.785092 4.303574 4.963272 2.484046 42 H 2.690302 7.026043 8.361610 10.291155 8.904181 43 H 3.392191 6.041415 7.610919 9.756572 9.152811 41 42 43 41 H 0.000000 42 H 6.554823 0.000000 43 H 6.793972 1.784590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396594 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297275650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849115781 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000065 0.000038 -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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2535 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2490 1694. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000000041 -0.000000168 2 9 -0.000000686 -0.000000070 0.000000265 3 9 -0.000000759 0.000000290 0.000000049 4 8 0.000000045 0.000000228 -0.000000157 5 1 0.000000180 0.000000045 -0.000000071 6 7 -0.000000404 0.000000865 -0.000000401 7 7 -0.000000676 0.000000788 -0.000000302 8 7 -0.000000336 0.000000730 -0.000000310 9 7 0.000000202 -0.000000160 0.000000044 10 7 0.000000825 -0.000001017 0.000000419 11 6 -0.000000668 0.000000901 -0.000000359 12 6 -0.000000219 0.000000743 -0.000000451 13 6 -0.000000229 0.000000592 -0.000000312 14 6 -0.000000131 0.000000193 -0.000000068 15 6 -0.000000479 0.000000293 0.000000020 16 6 -0.000000421 0.000000070 0.000000116 17 6 -0.000000690 -0.000000046 0.000000205 18 6 -0.000000973 0.000000031 0.000000307 19 6 -0.000000931 0.000000155 0.000000306 20 6 -0.000000745 0.000000111 0.000000151 21 6 -0.000000098 0.000000147 -0.000000057 22 6 0.000000183 -0.000000082 -0.000000081 23 6 0.000000728 -0.000000240 -0.000000070 24 6 0.000000496 -0.000000310 0.000000055 25 6 0.000000577 -0.000000454 0.000000087 26 6 0.000000880 -0.000000540 0.000000055 27 6 0.000000937 -0.000000673 0.000000122 28 6 0.000000697 -0.000000716 0.000000292 29 6 0.000000415 -0.000000685 0.000000310 30 6 0.000000342 -0.000000495 0.000000241 31 6 0.000000802 -0.000000954 0.000000216 32 1 -0.000000898 0.000000982 -0.000000323 33 1 0.000000050 0.000000712 -0.000000472 34 1 -0.000000220 0.000000081 0.000000019 35 1 -0.000001159 -0.000000060 0.000000425 36 1 -0.000000283 0.000000075 0.000000038 37 1 0.000000964 -0.000000313 -0.000000135 38 1 0.000001066 -0.000000481 -0.000000050 39 1 0.000001186 -0.000000753 0.000000068 40 1 0.000000224 -0.000000725 0.000000383 41 1 0.000000109 -0.000000448 0.000000252 42 1 -0.000000414 0.000000596 -0.000000260 43 1 -0.000000035 0.000000638 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001186 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 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 38 DE= 1.68D-11 DEPred=-4.50D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00222 0.00562 0.00639 0.01086 Eigenvalues --- 0.01310 0.01372 0.01519 0.01580 0.01798 Eigenvalues --- 0.01826 0.01844 0.01912 0.02021 0.02057 Eigenvalues --- 0.02063 0.02097 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02178 0.02196 0.02201 0.02280 Eigenvalues --- 0.02290 0.02378 0.02385 0.02457 0.02461 Eigenvalues --- 0.02550 0.03784 0.04659 0.05345 0.05482 Eigenvalues --- 0.05723 0.06353 0.06553 0.07301 0.07421 Eigenvalues --- 0.07990 0.08358 0.09265 0.12636 0.13054 Eigenvalues --- 0.15224 0.15670 0.15856 0.15903 0.15979 Eigenvalues --- 0.16001 0.16005 0.16011 0.16039 0.16153 Eigenvalues --- 0.16208 0.16454 0.19190 0.21188 0.22031 Eigenvalues --- 0.22983 0.23235 0.23339 0.23573 0.23783 Eigenvalues --- 0.23984 0.24373 0.24676 0.24839 0.24964 Eigenvalues --- 0.25163 0.25383 0.25689 0.25877 0.26012 Eigenvalues --- 0.27101 0.29355 0.32613 0.33438 0.34371 Eigenvalues --- 0.34470 0.34916 0.35028 0.35270 0.35298 Eigenvalues --- 0.35315 0.35387 0.35467 0.35589 0.35750 Eigenvalues --- 0.35916 0.35993 0.36418 0.37429 0.39953 Eigenvalues --- 0.40656 0.41211 0.41931 0.41969 0.42372 Eigenvalues --- 0.43245 0.43867 0.44816 0.45283 0.45460 Eigenvalues --- 0.45822 0.46467 0.46602 0.46899 0.48602 Eigenvalues --- 0.49145 0.51451 0.52036 0.52244 0.52881 Eigenvalues --- 0.53672 0.54150 0.54904 0.56563 0.57753 Eigenvalues --- 0.60290 0.66638 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.48390833D-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: 0.37320 0.62680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 -0.00000 -0.00000 -0.00000 -0.00000 3.36089 R2 3.19270 0.00000 -0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 0.00000 -0.00000 0.00000 -0.00000 2.54692 R4 2.58990 -0.00000 0.00000 -0.00000 0.00000 2.58990 R5 1.82715 -0.00000 -0.00000 0.00000 -0.00000 1.82715 R6 2.66754 -0.00000 -0.00000 0.00000 -0.00000 2.66754 R7 2.56907 0.00000 0.00000 0.00000 0.00000 2.56907 R8 2.49406 -0.00000 -0.00000 0.00000 -0.00000 2.49406 R9 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 0.00000 0.00000 -0.00000 0.00000 2.54515 R12 2.71828 0.00000 -0.00000 0.00000 -0.00000 2.71828 R13 2.53403 0.00000 -0.00000 -0.00000 -0.00000 2.53403 R14 2.53265 0.00000 0.00000 0.00000 0.00000 2.53265 R15 2.19741 0.00000 0.00000 -0.00000 0.00000 2.19741 R16 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R18 2.92640 0.00000 -0.00000 0.00000 -0.00000 2.92640 R19 2.05556 -0.00000 -0.00000 0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95524 0.00000 0.00000 -0.00000 0.00000 2.95525 R22 2.78694 -0.00000 -0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R24 2.63686 -0.00000 -0.00000 0.00000 -0.00000 2.63686 R25 2.62449 -0.00000 -0.00000 0.00000 -0.00000 2.62449 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64406 0.00000 0.00000 -0.00000 0.00000 2.64406 R28 2.60847 0.00000 -0.00000 0.00000 0.00000 2.60847 R29 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R30 2.58400 -0.00000 -0.00000 0.00000 0.00000 2.58400 R31 2.61457 0.00000 0.00000 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1.78436 0.00000 0.00000 -0.00000 0.00000 1.78436 A5 1.91663 -0.00000 -0.00000 0.00000 -0.00000 1.91663 A6 2.10849 0.00000 0.00000 -0.00000 0.00000 2.10849 A7 2.24950 0.00000 -0.00000 -0.00000 -0.00000 2.24950 A8 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A9 2.01153 -0.00000 -0.00000 0.00000 -0.00000 2.01153 A10 2.15069 0.00000 0.00000 -0.00000 0.00000 2.15069 A11 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A12 1.92514 0.00000 0.00000 -0.00000 0.00000 1.92514 A13 2.21921 -0.00000 -0.00000 0.00000 -0.00000 2.21921 A14 2.13883 -0.00000 -0.00000 0.00000 -0.00000 2.13883 A15 1.93126 0.00000 0.00000 -0.00000 -0.00000 1.93126 A16 1.88032 -0.00000 0.00000 -0.00000 0.00000 1.88032 A17 1.91761 0.00000 -0.00000 -0.00000 -0.00000 1.91761 A18 1.92831 -0.00000 0.00000 -0.00000 0.00000 1.92831 A19 1.88910 -0.00000 -0.00000 0.00000 -0.00000 1.88910 A20 1.91745 0.00000 -0.00000 -0.00000 -0.00000 1.91745 A21 1.82865 0.00000 0.00000 -0.00000 0.00000 1.82865 A22 1.95262 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01000 D95 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D96 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D97 3.13558 0.00000 0.00000 0.00000 0.00000 3.13558 D98 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D99 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D100 -3.14120 0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D103 0.00125 -0.00000 -0.00000 0.00000 -0.00000 0.00125 D104 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D105 -3.13870 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D106 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.394053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183764 5.328636 7.763335 2 9 0 -0.089059 7.404443 1.280558 3 9 0 2.988086 10.137063 4.855072 4 8 0 2.691305 5.904016 5.077231 5 1 0 1.741229 5.732901 5.023017 6 7 0 4.833616 6.200561 1.547250 7 7 0 4.813877 8.211978 2.584609 8 7 0 4.680241 7.210779 3.482535 9 7 0 1.873324 7.710289 8.780515 10 7 0 -0.074326 9.164257 15.980663 11 6 0 4.905561 7.554195 1.443687 12 6 0 4.682594 6.023647 2.846390 13 6 0 4.404231 7.493590 4.865641 14 6 0 2.899385 7.296867 5.173623 15 6 0 2.052570 8.086669 4.122557 16 6 0 1.301503 7.383952 3.176865 17 6 0 0.628673 8.092875 2.190182 18 6 0 0.631663 9.491723 2.160089 19 6 0 1.411713 10.164976 3.078563 20 6 0 2.124716 9.476430 4.020528 21 6 0 2.541070 7.826077 6.502736 22 6 0 2.189546 7.101982 7.628074 23 6 0 1.761167 5.487638 9.391390 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207627 6.438968 12.203642 27 6 0 0.858989 6.911608 13.459816 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649891 9.155628 12.546484 30 6 0 0.998926 8.672480 11.295338 31 6 0 0.218188 8.765157 14.928376 32 1 0 5.036832 8.070304 0.502522 33 1 0 4.572714 5.084882 3.368154 34 1 0 1.276769 6.301074 3.148644 35 1 0 -0.018975 9.998648 1.447538 36 1 0 2.549472 8.903364 6.628486 37 1 0 1.601573 4.610551 10.004782 38 1 0 1.435426 5.384348 12.088252 39 1 0 0.806857 6.235369 14.306603 40 1 0 0.431288 10.208914 12.688531 41 1 0 1.057626 9.344145 10.445685 42 1 0 4.701123 8.521988 5.059197 43 1 0 4.975485 6.815767 5.504499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176426 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249250 0.000000 5 H 2.805105 4.488875 4.580338 0.966884 0.000000 6 N 6.813346 5.074760 5.462940 4.139831 4.675737 7 N 6.484625 5.137261 3.492058 4.005642 4.640347 8 N 5.300954 5.256656 3.648340 2.864708 3.632492 9 N 2.608314 7.758469 4.747740 4.200718 4.248095 10 N 9.345343 14.805075 11.580306 11.711649 11.624992 11 C 7.231821 4.999527 4.688866 4.563842 5.112896 12 C 5.559095 5.208369 4.881225 2.992690 3.670676 13 C 4.244306 5.748949 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569379 3.623391 2.369786 2.466447 2.539288 16 C 5.102785 2.351609 3.638758 2.780854 2.515473 17 C 6.412438 1.347773 4.104531 4.169006 3.851261 18 C 7.150992 2.376921 3.637600 5.061965 4.853477 19 C 6.777414 3.620176 2.375230 4.877275 4.851058 20 C 5.587153 4.086730 1.370514 3.768260 3.894361 21 C 2.820282 5.862294 2.873199 2.397698 2.685275 22 C 1.778506 6.750887 4.187950 2.862462 2.976860 23 C 1.689506 8.537158 6.610648 4.432888 4.375298 24 C 2.563044 8.679902 6.070797 4.894353 4.870596 25 C 3.991810 9.922584 7.071687 6.351711 6.303196 26 C 4.679958 11.042070 8.417091 7.298850 7.234960 27 C 6.058937 12.226038 9.432828 8.639465 8.564303 28 C 6.762025 12.402509 9.293102 9.127516 9.053675 29 C 6.314835 11.425138 8.098653 8.398220 8.337184 30 C 5.006013 10.153198 6.897737 7.013800 6.966645 31 C 8.186023 13.718923 10.536883 10.552132 10.470452 32 H 8.268987 5.227186 5.235795 5.578732 6.062947 33 H 5.008404 5.609862 5.499682 2.670510 3.343024 34 H 4.802464 2.563718 4.533797 2.424462 2.012913 35 H 8.157841 2.600518 4.546742 6.106251 5.837719 36 H 3.768329 6.148897 2.204403 3.379733 3.644533 37 H 2.424599 9.315372 7.680122 5.209735 5.108538 38 H 4.389535 11.100049 8.793062 7.141548 7.080434 39 H 6.747769 13.109052 10.455258 9.425617 9.344009 40 H 7.151632 11.759152 8.240477 9.031706 8.972778 41 H 4.958578 9.438055 5.967440 6.582074 6.550857 42 H 4.883334 6.202649 2.363182 3.300526 4.067098 43 H 3.886850 6.621014 3.924604 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016385 0.000000 10 N 15.530447 14.291803 13.513889 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778688 14.317851 13 C 3.587201 2.426314 1.438453 4.666764 12.099269 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233654 3.163196 2.842792 4.676576 12.095435 16 C 4.065942 3.656934 3.396953 5.642196 12.999985 17 C 4.655723 4.205436 4.343210 6.717740 13.849889 18 C 5.372498 4.394188 4.831414 6.967444 13.842468 19 C 5.456274 3.953848 4.424223 6.225017 13.025895 20 C 4.917983 3.300347 3.457357 5.083299 12.164623 21 C 5.696921 4.546020 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454509 7.941873 6.812105 2.307797 7.765635 24 C 8.839937 7.971482 6.990239 1.340223 6.855317 25 C 10.260476 9.271320 8.350314 2.435212 5.386023 26 C 11.258922 10.424702 9.418729 3.711766 4.830786 27 C 12.578254 11.644838 10.688200 4.854135 3.507160 28 C 12.981331 11.834324 11.001143 5.055514 2.592707 29 C 12.133389 10.838276 10.108478 4.215247 3.509722 30 C 10.762919 9.520647 8.759482 2.831027 4.831769 31 C 14.385195 13.183131 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593415 14.046767 34 H 3.902016 4.059658 3.538738 5.836073 13.216807 35 H 6.163039 5.276513 5.830614 7.911381 14.557163 36 H 6.192044 4.685988 4.159570 2.551830 9.716769 37 H 9.192611 8.851449 7.666753 3.343809 7.697794 38 H 11.105252 10.475145 9.376728 4.067294 5.631867 39 H 13.379727 12.544654 11.537546 5.818108 3.486739 40 H 12.632321 11.193038 10.573210 4.857487 3.490714 41 H 10.164761 8.785656 8.133882 2.471363 5.652403 42 H 4.211929 2.496479 2.050748 4.743787 11.937162 43 H 4.007296 3.240568 2.081236 4.599550 11.864485 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949611 3.577945 2.536577 1.563848 0.000000 16 C 4.002764 3.659429 3.534247 2.558877 1.397228 17 C 4.374837 4.598542 4.666054 3.832843 2.400333 18 C 4.746941 5.376673 5.054188 4.363639 2.800792 19 C 4.657893 5.282346 4.391482 3.850778 2.412464 20 C 4.250670 4.454554 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502398 1.474786 2.443725 22 C 6.769629 5.499327 3.562194 2.562457 3.643765 23 C 8.793398 7.187424 5.611776 4.728468 5.882217 24 C 8.968999 7.601939 5.664440 4.784629 5.796374 25 C 10.325297 9.027562 6.983484 6.151692 7.070852 26 C 11.432195 9.990298 8.073213 7.281429 8.290524 27 C 12.695472 11.316061 9.314896 8.542403 9.486296 28 C 12.956326 11.760044 9.599251 8.827943 9.627512 29 C 11.997808 10.961926 8.709350 7.929332 8.606551 30 C 10.656799 9.590122 7.370677 6.555871 7.273384 31 C 14.327411 13.168948 10.972623 10.222519 10.981394 32 H 1.081384 3.131774 4.446300 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309475 3.991363 34 H 4.200633 3.430447 3.761807 2.779393 2.176861 35 H 5.497856 6.313650 6.125643 5.449785 3.886219 36 H 5.852653 5.210300 2.921508 2.195426 2.682085 37 H 9.637102 7.920361 6.525150 5.678091 6.847435 38 H 11.404246 9.816558 8.088808 7.322090 8.434198 39 H 13.564412 12.099696 10.181158 9.429570 10.425637 40 H 12.390043 11.509032 9.184491 8.428841 8.972646 41 H 9.952210 9.050712 6.764703 5.947946 6.523274 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576788 4.725100 5.027802 4.297773 3.009712 22 C 4.547679 5.743594 6.167393 5.539405 4.319328 23 C 6.513648 7.741266 8.342673 7.864565 6.699909 24 C 6.621712 7.747287 8.121184 7.475923 6.343605 25 C 7.931480 8.975594 9.232548 8.522658 7.459072 26 C 9.076592 10.165628 10.513041 9.858593 8.776707 27 C 10.303301 11.333715 11.592779 10.893132 9.863089 28 C 10.520438 11.445946 11.539079 10.756478 9.811716 29 C 9.557886 10.410710 10.391848 9.551999 8.658518 30 C 8.225658 9.131095 9.179260 8.361419 7.405173 31 C 11.881889 12.762525 12.795625 11.991750 11.096030 32 H 4.644983 4.720230 4.916653 4.915803 4.778491 33 H 4.002891 5.098147 6.034199 5.990254 5.069909 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972370 4.903560 4.898034 3.935494 2.703750 37 H 7.375788 8.610522 9.290091 8.880327 7.730573 38 H 9.133957 10.293627 10.774275 10.199483 9.072399 39 H 11.199776 12.259272 12.576659 11.911194 10.864831 40 H 9.960395 10.711299 10.554743 9.659951 8.862195 41 H 7.532435 8.360802 8.297851 7.421161 6.514508 42 H 4.049162 5.000024 5.089766 4.176426 2.937289 43 H 4.386212 5.613420 6.100378 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401529 0.000000 25 C 4.802846 3.603182 2.550137 1.469543 0.000000 26 C 6.016850 4.726476 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212290 4.262640 2.793318 29 C 6.470792 5.547860 4.964243 3.756012 2.422450 30 C 5.105256 4.163275 3.788040 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818967 9.943873 11.277235 33 H 4.633285 5.281581 6.659308 7.251509 8.701139 34 H 3.895385 4.641111 6.314127 6.649518 8.023118 35 H 6.068684 7.174070 9.307143 9.054999 10.111023 36 H 1.084633 2.091340 4.463434 3.867730 4.921082 37 H 4.846297 3.493090 1.082129 2.235250 2.934689 38 H 6.195360 4.838610 2.718426 2.744051 2.167155 39 H 8.150963 6.874998 5.062522 4.654551 3.407393 40 H 6.956519 6.192957 5.910175 4.626228 3.408165 41 H 4.477944 3.774582 4.059453 2.666473 2.149922 42 H 2.689596 3.863104 6.051324 5.862681 7.054623 43 H 2.818436 3.514676 5.215715 5.410830 6.731278 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419351 13.663397 13.869988 12.863910 11.539158 33 H 9.551084 10.907352 11.468611 10.779668 9.406543 34 H 9.056313 10.337677 10.692767 9.841791 8.489369 35 H 11.396037 12.433643 12.322956 11.150994 9.988694 36 H 6.241488 7.313816 7.305463 6.220510 4.923110 37 H 2.886743 4.217055 5.257671 5.293739 4.304414 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413215 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221106 9.376872 9.518493 8.536594 7.253851 43 H 7.695274 8.957778 9.357609 8.589253 7.265962 31 32 33 34 35 31 C 0.000000 32 H 15.225222 0.000000 33 H 12.889726 4.164132 0.000000 34 H 12.081158 4.926480 3.520023 0.000000 35 H 13.539230 5.492973 6.994103 4.271389 0.000000 36 H 8.622190 6.663961 5.413323 4.527801 5.885473 37 H 6.589103 10.680068 7.286803 7.068947 10.241299 38 H 4.580158 12.426327 9.272128 8.987889 11.688963 39 H 2.670760 14.553773 11.625617 11.168043 13.423853 40 H 2.673341 13.201648 11.413875 10.343863 11.251972 41 H 4.597217 10.785325 8.977116 7.909179 9.085929 42 H 10.842349 4.591296 3.832729 4.506537 6.124046 43 H 10.735057 5.157267 2.778877 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590419 2.228724 0.000000 39 H 8.313146 4.666612 2.457726 0.000000 40 H 6.550978 6.317733 4.964380 4.306771 0.000000 41 H 4.122002 4.785101 4.303575 4.963272 2.484046 42 H 2.690300 7.026049 8.361649 10.291183 8.904153 43 H 3.392189 6.041424 7.610964 9.756606 9.152786 41 42 43 41 H 0.000000 42 H 6.554789 0.000000 43 H 6.793941 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396591 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6298037816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849878166 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000040 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2323 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2347 1506. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 6 cycles NFock= 6 Conv=0.75D-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 0.000000544 -0.000000057 -0.000000148 2 9 -0.000000670 -0.000000063 0.000000272 3 9 -0.000000749 0.000000302 0.000000069 4 8 0.000000098 0.000000220 -0.000000176 5 1 0.000000124 0.000000043 -0.000000069 6 7 -0.000000404 0.000000871 -0.000000424 7 7 -0.000000661 0.000000800 -0.000000297 8 7 -0.000000354 0.000000714 -0.000000332 9 7 0.000000208 -0.000000182 0.000000054 10 7 0.000000833 -0.000001036 0.000000381 11 6 -0.000000678 0.000000895 -0.000000347 12 6 -0.000000208 0.000000754 -0.000000428 13 6 -0.000000240 0.000000566 -0.000000290 14 6 -0.000000159 0.000000264 -0.000000111 15 6 -0.000000451 0.000000161 0.000000040 16 6 -0.000000427 0.000000082 0.000000096 17 6 -0.000000687 0.000000014 0.000000226 18 6 -0.000000966 0.000000008 0.000000318 19 6 -0.000000983 0.000000126 0.000000258 20 6 -0.000000725 0.000000169 0.000000134 21 6 -0.000000094 0.000000097 -0.000000041 22 6 0.000000180 -0.000000046 -0.000000025 23 6 0.000000718 -0.000000237 -0.000000092 24 6 0.000000507 -0.000000293 0.000000018 25 6 0.000000581 -0.000000452 0.000000090 26 6 0.000000892 -0.000000536 0.000000035 27 6 0.000000961 -0.000000709 0.000000111 28 6 0.000000712 -0.000000754 0.000000238 29 6 0.000000403 -0.000000654 0.000000274 30 6 0.000000339 -0.000000520 0.000000208 31 6 0.000000766 -0.000000892 0.000000361 32 1 -0.000000897 0.000000980 -0.000000328 33 1 0.000000041 0.000000702 -0.000000468 34 1 -0.000000223 0.000000077 0.000000025 35 1 -0.000001150 -0.000000061 0.000000433 36 1 -0.000000290 0.000000097 0.000000040 37 1 0.000000966 -0.000000308 -0.000000129 38 1 0.000001077 -0.000000480 -0.000000054 39 1 0.000001191 -0.000000754 0.000000086 40 1 0.000000214 -0.000000713 0.000000392 41 1 0.000000102 -0.000000449 0.000000256 42 1 -0.000000412 0.000000617 -0.000000256 43 1 -0.000000027 0.000000639 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000005 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 DE= -4.87D-11 DEPred=-7.39D-12 R= 6.58D+00 Trust test= 6.58D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00219 0.00564 0.00650 0.01096 Eigenvalues --- 0.01311 0.01379 0.01517 0.01579 0.01798 Eigenvalues --- 0.01826 0.01843 0.01904 0.02021 0.02057 Eigenvalues --- 0.02063 0.02100 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02178 0.02196 0.02201 0.02271 Eigenvalues --- 0.02291 0.02378 0.02387 0.02457 0.02461 Eigenvalues --- 0.02552 0.03796 0.04658 0.05349 0.05484 Eigenvalues --- 0.05728 0.06374 0.06565 0.07304 0.07429 Eigenvalues --- 0.07983 0.08358 0.09263 0.12642 0.13065 Eigenvalues --- 0.15250 0.15683 0.15848 0.15907 0.15979 Eigenvalues --- 0.16001 0.16005 0.16012 0.16039 0.16155 Eigenvalues --- 0.16213 0.16457 0.19241 0.21262 0.22031 Eigenvalues --- 0.22984 0.23236 0.23342 0.23567 0.23787 Eigenvalues --- 0.23988 0.24378 0.24654 0.24849 0.24969 Eigenvalues --- 0.25162 0.25394 0.25684 0.25880 0.26017 Eigenvalues --- 0.27108 0.29364 0.32601 0.33434 0.34380 Eigenvalues --- 0.34488 0.34918 0.35028 0.35273 0.35298 Eigenvalues --- 0.35316 0.35388 0.35469 0.35587 0.35750 Eigenvalues --- 0.35921 0.35996 0.36420 0.37447 0.39982 Eigenvalues --- 0.40670 0.41219 0.41940 0.41977 0.42377 Eigenvalues --- 0.43266 0.43888 0.44818 0.45250 0.45461 Eigenvalues --- 0.45817 0.46476 0.46597 0.46907 0.48626 Eigenvalues --- 0.49145 0.51459 0.52023 0.52246 0.52919 Eigenvalues --- 0.53671 0.54156 0.54919 0.56560 0.57846 Eigenvalues --- 0.60280 0.66693 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.64600444D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78109 0.21891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 0.00000 -0.00000 0.00000 3.36089 R2 3.19270 -0.00000 0.00000 0.00000 0.00000 3.19270 R3 2.54692 -0.00000 0.00000 -0.00000 0.00000 2.54692 R4 2.58990 0.00000 -0.00000 0.00000 0.00000 2.58990 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66754 0.00000 0.00000 -0.00000 0.00000 2.66754 R7 2.56907 0.00000 -0.00000 0.00000 0.00000 2.56907 R8 2.49406 -0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 0.00000 -0.00000 0.00000 0.00000 2.54515 R12 2.71828 0.00000 0.00000 0.00000 0.00000 2.71828 R13 2.53403 0.00000 0.00000 0.00000 0.00000 2.53403 R14 2.53265 -0.00000 -0.00000 0.00000 -0.00000 2.53265 R15 2.19741 -0.00000 -0.00000 0.00000 -0.00000 2.19741 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 -0.00000 0.00000 -0.00000 0.00000 2.92640 R19 2.05556 0.00000 0.00000 -0.00000 0.00000 2.05556 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95525 0.00000 -0.00000 0.00000 -0.00000 2.95525 R22 2.78694 0.00000 0.00000 -0.00000 0.00000 2.78694 R23 2.64038 -0.00000 -0.00000 0.00000 -0.00000 2.64038 R24 2.63686 0.00000 0.00000 -0.00000 -0.00000 2.63686 R25 2.62449 -0.00000 0.00000 -0.00000 0.00000 2.62449 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64406 -0.00000 -0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 -0.00000 0.00000 0.00000 2.60847 R29 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R30 2.58400 0.00000 -0.00000 0.00000 0.00000 2.58400 R31 2.61457 0.00000 -0.00000 0.00000 0.00000 2.61457 R32 2.04966 0.00000 -0.00000 -0.00000 -0.00000 2.04966 R33 2.64851 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R34 2.04493 -0.00000 0.00000 -0.00000 0.00000 2.04493 R35 2.77703 -0.00000 -0.00000 -0.00000 -0.00000 2.77703 R36 2.64937 -0.00000 -0.00000 -0.00000 -0.00000 2.64937 R37 2.65079 -0.00000 -0.00000 0.00000 -0.00000 2.65079 R38 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R39 2.05053 -0.00000 0.00000 -0.00000 0.00000 2.05053 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R42 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R45 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R46 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 A1 1.55106 -0.00000 -0.00000 0.00000 -0.00000 1.55106 A2 1.90001 0.00000 -0.00000 0.00000 -0.00000 1.90001 A3 1.78699 0.00000 -0.00000 0.00000 0.00000 1.78699 A4 1.78436 0.00000 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D95 -0.00168 -0.00000 -0.00000 0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 -0.00000 -0.00000 -0.00000 -0.00000 3.13558 D98 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D99 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14120 D101 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D103 0.00125 0.00000 0.00000 -0.00000 0.00000 0.00125 D104 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D106 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.671700D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183762 5.328636 7.763335 2 9 0 -0.089059 7.404448 1.280557 3 9 0 2.988090 10.137063 4.855073 4 8 0 2.691302 5.904016 5.077230 5 1 0 1.741226 5.732903 5.023016 6 7 0 4.833614 6.200559 1.547250 7 7 0 4.813879 8.211975 2.584609 8 7 0 4.680240 7.210776 3.482535 9 7 0 1.873324 7.710289 8.780515 10 7 0 -0.074327 9.164256 15.980663 11 6 0 4.905561 7.554193 1.443688 12 6 0 4.682592 6.023644 2.846390 13 6 0 4.404230 7.493587 4.865641 14 6 0 2.899384 7.296867 5.173623 15 6 0 2.052571 8.086670 4.122557 16 6 0 1.301503 7.383955 3.176865 17 6 0 0.628674 8.092879 2.190181 18 6 0 0.631666 9.491727 2.160088 19 6 0 1.411717 10.164978 3.078563 20 6 0 2.124719 9.476431 4.020529 21 6 0 2.541070 7.826077 6.502736 22 6 0 2.189545 7.101982 7.628074 23 6 0 1.761165 5.487638 9.391390 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207639 6.438970 12.203645 27 6 0 0.859000 6.911609 13.459818 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649880 9.155626 12.546482 30 6 0 0.998916 8.672478 11.295336 31 6 0 0.218187 8.765156 14.928376 32 1 0 5.036834 8.070301 0.502523 33 1 0 4.572709 5.084880 3.368153 34 1 0 1.276767 6.301077 3.148643 35 1 0 -0.018971 9.998654 1.447537 36 1 0 2.549473 8.903363 6.628486 37 1 0 1.601570 4.610551 10.004782 38 1 0 1.435447 5.384352 12.088255 39 1 0 0.806877 6.235372 14.306607 40 1 0 0.431268 10.208911 12.688527 41 1 0 1.057607 9.344142 10.445681 42 1 0 4.701124 8.521985 5.059198 43 1 0 4.975483 6.815763 5.504499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176428 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249250 0.000000 5 H 2.805105 4.488876 4.580338 0.966884 0.000000 6 N 6.813346 5.074760 5.462940 4.139831 4.675738 7 N 6.484625 5.137261 3.492058 4.005642 4.640348 8 N 5.300953 5.256656 3.648340 2.864708 3.632492 9 N 2.608314 7.758470 4.747740 4.200718 4.248095 10 N 9.345342 14.805075 11.580307 11.711649 11.624992 11 C 7.231821 4.999526 4.688866 4.563842 5.112897 12 C 5.559095 5.208368 4.881225 2.992690 3.670677 13 C 4.244305 5.748949 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569379 3.623391 2.369786 2.466447 2.539288 16 C 5.102786 2.351609 3.638758 2.780854 2.515473 17 C 6.412439 1.347773 4.104531 4.169006 3.851261 18 C 7.150993 2.376921 3.637600 5.061965 4.853477 19 C 6.777414 3.620176 2.375230 4.877275 4.851058 20 C 5.587154 4.086730 1.370514 3.768260 3.894362 21 C 2.820282 5.862294 2.873199 2.397698 2.685275 22 C 1.778506 6.750888 4.187950 2.862462 2.976859 23 C 1.689506 8.537159 6.610648 4.432888 4.375298 24 C 2.563044 8.679904 6.070797 4.894353 4.870596 25 C 3.991810 9.922585 7.071687 6.351711 6.303195 26 C 4.679958 11.042074 8.417090 7.298850 7.234961 27 C 6.058937 12.226042 9.432827 8.639465 8.564304 28 C 6.762025 12.402510 9.293102 9.127515 9.053675 29 C 6.314835 11.425135 8.098655 8.398220 8.337182 30 C 5.006013 10.153195 6.897739 7.013800 6.966643 31 C 8.186023 13.718924 10.536884 10.552132 10.470451 32 H 8.268987 5.227186 5.235795 5.578733 6.062947 33 H 5.008404 5.609861 5.499682 2.670509 3.343024 34 H 4.802464 2.563718 4.533797 2.424462 2.012913 35 H 8.157842 2.600518 4.546742 6.106252 5.837720 36 H 3.768329 6.148897 2.204403 3.379733 3.644532 37 H 2.424599 9.315374 7.680122 5.209735 5.108539 38 H 4.389535 11.100056 8.793059 7.141547 7.080437 39 H 6.747769 13.109058 10.455256 9.425617 9.344011 40 H 7.151631 11.759146 8.240480 9.031706 8.972775 41 H 4.958578 9.438048 5.967444 6.582074 6.550853 42 H 4.883334 6.202649 2.363182 3.300526 4.067098 43 H 3.886849 6.621014 3.924604 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016385 0.000000 10 N 15.530447 14.291804 13.513889 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778688 14.317851 13 C 3.587201 2.426314 1.438453 4.666764 12.099269 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233654 3.163196 2.842792 4.676577 12.095435 16 C 4.065941 3.656934 3.396953 5.642196 12.999986 17 C 4.655723 4.205436 4.343210 6.717740 13.849890 18 C 5.372497 4.394188 4.831413 6.967445 13.842469 19 C 5.456273 3.953848 4.424223 6.225017 13.025896 20 C 4.917983 3.300348 3.457357 5.083299 12.164624 21 C 5.696921 4.546020 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454509 7.941872 6.812104 2.307797 7.765634 24 C 8.839936 7.971481 6.990238 1.340223 6.855316 25 C 10.260475 9.271320 8.350314 2.435212 5.386023 26 C 11.258920 10.424700 9.418726 3.711766 4.830786 27 C 12.578252 11.644836 10.688197 4.854134 3.507160 28 C 12.981331 11.834324 11.001143 5.055514 2.592707 29 C 12.133390 10.838278 10.108480 4.215248 3.509722 30 C 10.762921 9.520649 8.759485 2.831027 4.831769 31 C 14.385196 13.183132 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593415 14.046767 34 H 3.902016 4.059658 3.538738 5.836073 13.216807 35 H 6.163039 5.276512 5.830614 7.911382 14.557164 36 H 6.192044 4.685989 4.159570 2.551830 9.716770 37 H 9.192610 8.851449 7.666752 3.343809 7.697793 38 H 11.105248 10.475140 9.376723 4.067292 5.631868 39 H 13.379724 12.544651 11.537543 5.818108 3.486739 40 H 12.632323 11.193042 10.573215 4.857488 3.490714 41 H 10.164764 8.785660 8.133887 2.471365 5.652403 42 H 4.211929 2.496479 2.050748 4.743786 11.937163 43 H 4.007296 3.240568 2.081236 4.599549 11.864485 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949611 3.577945 2.536577 1.563848 0.000000 16 C 4.002764 3.659429 3.534247 2.558877 1.397228 17 C 4.374837 4.598542 4.666054 3.832843 2.400333 18 C 4.746941 5.376672 5.054188 4.363639 2.800792 19 C 4.657893 5.282345 4.391482 3.850778 2.412464 20 C 4.250670 4.454554 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502398 1.474786 2.443725 22 C 6.769629 5.499327 3.562194 2.562457 3.643765 23 C 8.793398 7.187423 5.611776 4.728468 5.882217 24 C 8.968999 7.601939 5.664440 4.784629 5.796375 25 C 10.325297 9.027562 6.983483 6.151692 7.070853 26 C 11.432193 9.990296 8.073209 7.281428 8.290525 27 C 12.695470 11.316059 9.314893 8.542402 9.486297 28 C 12.956327 11.760044 9.599251 8.827943 9.627513 29 C 11.997810 10.961928 8.709353 7.929332 8.606551 30 C 10.656801 9.590124 7.370680 6.555872 7.273384 31 C 14.327412 13.168948 10.972624 10.222519 10.981394 32 H 1.081384 3.131774 4.446300 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309475 3.991362 34 H 4.200633 3.430447 3.761807 2.779393 2.176861 35 H 5.497856 6.313650 6.125643 5.449785 3.886219 36 H 5.852653 5.210300 2.921509 2.195426 2.682085 37 H 9.637101 7.920360 6.525149 5.678091 6.847436 38 H 11.404242 9.816554 8.088801 7.322088 8.434199 39 H 13.564409 12.099693 10.181154 9.429568 10.425638 40 H 12.390046 11.509035 9.184495 8.428843 8.972646 41 H 9.952214 9.050715 6.764709 5.947948 6.523272 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576789 4.725100 5.027802 4.297773 3.009712 22 C 4.547680 5.743594 6.167393 5.539406 4.319328 23 C 6.513649 7.741267 8.342674 7.864566 6.699910 24 C 6.621713 7.747288 8.121185 7.475924 6.343605 25 C 7.931481 8.975595 9.232549 8.522659 7.459072 26 C 9.076594 10.165631 10.513044 9.858595 8.776707 27 C 10.303303 11.333718 11.592782 10.893134 9.863090 28 C 10.520438 11.445946 11.539080 10.756479 9.811717 29 C 9.557885 10.410708 10.391846 9.551999 8.658519 30 C 8.225656 9.131093 9.179258 8.361418 7.405173 31 C 11.881890 12.762526 12.795626 11.991751 11.096031 32 H 4.644983 4.720230 4.916653 4.915803 4.778491 33 H 4.002890 5.098146 6.034198 5.990253 5.069909 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903560 4.898033 3.935494 2.703750 37 H 7.375789 8.610524 9.290092 8.880327 7.730573 38 H 9.133961 10.293633 10.774280 10.199486 9.072399 39 H 11.199779 12.259276 12.576663 11.911197 10.864832 40 H 9.960392 10.711294 10.554740 9.659950 8.862195 41 H 7.532431 8.360797 8.297846 7.421159 6.514508 42 H 4.049162 5.000023 5.089766 4.176426 2.937289 43 H 4.386212 5.613420 6.100378 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802846 3.603182 2.550137 1.469543 0.000000 26 C 6.016849 4.726475 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212289 4.262640 2.793318 29 C 6.470793 5.547861 4.964242 3.756012 2.422450 30 C 5.105257 4.163275 3.788039 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818967 9.943872 11.277235 33 H 4.633285 5.281581 6.659307 7.251508 8.701139 34 H 3.895385 4.641112 6.314128 6.649519 8.023118 35 H 6.068684 7.174070 9.307144 9.055000 10.111024 36 H 1.084633 2.091340 4.463434 3.867730 4.921082 37 H 4.846297 3.493090 1.082129 2.235250 2.934688 38 H 6.195358 4.838609 2.718427 2.744051 2.167155 39 H 8.150961 6.874997 5.062522 4.654551 3.407393 40 H 6.956520 6.192958 5.910174 4.626228 3.408165 41 H 4.477946 3.774583 4.059452 2.666473 2.149922 42 H 2.689596 3.863103 6.051323 5.862681 7.054623 43 H 2.818436 3.514676 5.215714 5.410829 6.731278 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419349 13.663395 13.869988 12.863912 11.539160 33 H 9.551082 10.907350 11.468611 10.779670 9.406545 34 H 9.056316 10.337680 10.692767 9.841789 8.489367 35 H 11.396042 12.433647 12.322957 11.150992 9.988692 36 H 6.241486 7.313815 7.305463 6.220512 4.923111 37 H 2.886744 4.217055 5.257670 5.293737 4.304413 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221102 9.376868 9.518494 8.536598 7.253855 43 H 7.695270 8.957774 9.357609 8.589256 7.265966 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889726 4.164132 0.000000 34 H 12.081158 4.926480 3.520022 0.000000 35 H 13.539231 5.492973 6.994102 4.271389 0.000000 36 H 8.622191 6.663961 5.413324 4.527801 5.885473 37 H 6.589102 10.680068 7.286803 7.068948 10.241301 38 H 4.580158 12.426323 9.272124 8.987894 11.688969 39 H 2.670760 14.553771 11.625614 11.168047 13.423859 40 H 2.673341 13.201651 11.413878 10.343859 11.251968 41 H 4.597217 10.785328 8.977119 7.909175 9.085923 42 H 10.842349 4.591296 3.832729 4.506536 6.124045 43 H 10.735057 5.157267 2.778877 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590416 2.228727 0.000000 39 H 8.313144 4.666613 2.457726 0.000000 40 H 6.550981 6.317731 4.964380 4.306771 0.000000 41 H 4.122006 4.785099 4.303575 4.963272 2.484046 42 H 2.690301 7.026048 8.361641 10.291178 8.904160 43 H 3.392189 6.041423 7.610955 9.756599 9.152792 41 42 43 41 H 0.000000 42 H 6.554797 0.000000 43 H 6.793948 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396591 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297907869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849748178 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2417 1960. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3322 2659. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 2 cycles NFock= 2 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 0.000000568 -0.000000045 -0.000000237 2 9 -0.000000651 -0.000000029 0.000000307 3 9 -0.000000780 0.000000253 0.000000022 4 8 0.000000130 0.000000232 -0.000000181 5 1 0.000000093 0.000000041 -0.000000061 6 7 -0.000000403 0.000000879 -0.000000429 7 7 -0.000000672 0.000000800 -0.000000299 8 7 -0.000000350 0.000000719 -0.000000342 9 7 0.000000195 0.000000043 0.000000058 10 7 0.000000832 -0.000001035 0.000000383 11 6 -0.000000679 0.000000896 -0.000000340 12 6 -0.000000204 0.000000756 -0.000000423 13 6 -0.000000254 0.000000550 -0.000000302 14 6 -0.000000102 0.000000238 -0.000000213 15 6 -0.000000519 0.000000302 -0.000000039 16 6 -0.000000446 0.000000068 0.000000089 17 6 -0.000000646 0.000000106 0.000000236 18 6 -0.000000816 0.000000315 0.000000485 19 6 -0.000001024 -0.000000647 0.000000249 20 6 -0.000000819 0.000000488 0.000000021 21 6 -0.000000052 0.000000160 -0.000000155 22 6 0.000000180 -0.000000197 -0.000000060 23 6 0.000000704 -0.000000261 -0.000000017 24 6 0.000000476 -0.000000464 0.000000172 25 6 0.000000576 -0.000000427 0.000000098 26 6 0.000000880 -0.000000540 0.000000068 27 6 0.000000958 -0.000000715 0.000000107 28 6 0.000000716 -0.000000761 0.000000226 29 6 0.000000405 -0.000000645 0.000000281 30 6 0.000000339 -0.000000503 0.000000219 31 6 0.000000762 -0.000000885 0.000000377 32 1 -0.000000898 0.000000976 -0.000000322 33 1 0.000000042 0.000000696 -0.000000463 34 1 -0.000000220 0.000000072 0.000000028 35 1 -0.000001135 -0.000000109 0.000000466 36 1 -0.000000295 0.000000164 0.000000059 37 1 0.000000954 -0.000000356 -0.000000094 38 1 0.000001072 -0.000000503 -0.000000063 39 1 0.000001179 -0.000000757 0.000000089 40 1 0.000000224 -0.000000705 0.000000397 41 1 0.000000114 -0.000000431 0.000000237 42 1 -0.000000414 0.000000631 -0.000000247 43 1 -0.000000021 0.000000628 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000059 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 40 Trust test= 0.00D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00034 0.00224 0.00563 0.00640 0.01085 Eigenvalues --- 0.01309 0.01362 0.01520 0.01581 0.01799 Eigenvalues --- 0.01826 0.01845 0.01922 0.02021 0.02058 Eigenvalues --- 0.02063 0.02095 0.02123 0.02128 0.02165 Eigenvalues --- 0.02166 0.02178 0.02196 0.02201 0.02289 Eigenvalues --- 0.02291 0.02379 0.02391 0.02457 0.02461 Eigenvalues --- 0.02550 0.03806 0.04663 0.05349 0.05484 Eigenvalues --- 0.05726 0.06377 0.06557 0.07303 0.07398 Eigenvalues --- 0.07985 0.08358 0.09260 0.12606 0.13107 Eigenvalues --- 0.15242 0.15683 0.15854 0.15898 0.15980 Eigenvalues --- 0.16001 0.16005 0.16011 0.16039 0.16153 Eigenvalues --- 0.16206 0.16501 0.19227 0.21209 0.22029 Eigenvalues --- 0.22985 0.23233 0.23324 0.23608 0.23789 Eigenvalues --- 0.23986 0.24384 0.24679 0.24852 0.24968 Eigenvalues --- 0.25178 0.25406 0.25725 0.25882 0.26012 Eigenvalues --- 0.27119 0.29370 0.32535 0.33450 0.34371 Eigenvalues --- 0.34470 0.34916 0.35016 0.35271 0.35298 Eigenvalues --- 0.35316 0.35388 0.35467 0.35588 0.35754 Eigenvalues --- 0.35918 0.35998 0.36417 0.37466 0.39951 Eigenvalues --- 0.40711 0.41235 0.41920 0.41999 0.42381 Eigenvalues --- 0.43296 0.43855 0.44815 0.45274 0.45457 Eigenvalues --- 0.45812 0.46486 0.46614 0.46917 0.48633 Eigenvalues --- 0.49360 0.51474 0.52010 0.52242 0.52892 Eigenvalues --- 0.53674 0.54132 0.54928 0.56590 0.57807 Eigenvalues --- 0.60265 0.66675 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.41930962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22951 0.77049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 0.00000 -0.00000 0.00000 0.00000 3.36089 R2 3.19270 0.00000 -0.00000 0.00000 0.00000 3.19270 R3 2.54692 -0.00000 -0.00000 -0.00000 -0.00000 2.54692 R4 2.58990 -0.00000 -0.00000 -0.00000 -0.00000 2.58990 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82715 R6 2.66754 -0.00000 -0.00000 0.00000 0.00000 2.66754 R7 2.56907 -0.00000 -0.00000 0.00000 0.00000 2.56907 R8 2.49406 0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R10 2.49471 -0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 0.00000 -0.00000 0.00000 0.00000 2.54515 R12 2.71828 -0.00000 -0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 -0.00000 0.00000 -0.00000 2.53403 R14 2.53265 0.00000 0.00000 0.00000 0.00000 2.53265 R15 2.19741 -0.00000 0.00000 -0.00000 0.00000 2.19741 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R18 2.92640 -0.00000 -0.00000 -0.00000 -0.00000 2.92640 R19 2.05556 0.00000 -0.00000 0.00000 0.00000 2.05556 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.78694 0.00000 -0.00000 0.00000 0.00000 2.78694 R23 2.64038 -0.00000 0.00000 -0.00000 0.00000 2.64038 R24 2.63686 -0.00000 0.00000 -0.00000 -0.00000 2.63686 R25 2.62449 -0.00000 -0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R27 2.64406 -0.00000 -0.00000 -0.00000 -0.00000 2.64406 R28 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 -0.00000 -0.00000 -0.00000 -0.00000 2.58400 R31 2.61457 0.00000 -0.00000 0.00000 0.00000 2.61457 R32 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R33 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R34 2.04493 0.00000 -0.00000 0.00000 0.00000 2.04493 R35 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R36 2.64937 0.00000 0.00000 0.00000 0.00000 2.64937 R37 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R38 2.62046 0.00000 -0.00000 0.00000 -0.00000 2.62046 R39 2.05053 0.00000 -0.00000 0.00000 -0.00000 2.05053 R40 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R41 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R42 2.65022 0.00000 -0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 -0.00000 0.00000 0.00000 2.70209 R44 2.61891 0.00000 -0.00000 0.00000 0.00000 2.61891 R45 2.05048 0.00000 -0.00000 0.00000 0.00000 2.05048 R46 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.90001 -0.00000 0.00000 -0.00000 0.00000 1.90001 A3 1.78699 0.00000 -0.00000 0.00000 0.00000 1.78699 A4 1.78436 -0.00000 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D59 3.13776 0.00000 -0.00000 0.00000 0.00000 3.13776 D60 -0.05553 -0.00000 -0.00000 -0.00000 -0.00000 -0.05553 D61 0.06324 0.00000 0.00000 0.00000 0.00000 0.06324 D62 -3.13006 -0.00000 0.00000 -0.00000 -0.00000 -3.13006 D63 -3.10532 -0.00000 0.00000 -0.00000 0.00000 -3.10532 D64 0.08933 -0.00000 0.00000 0.00000 0.00000 0.08933 D65 0.08866 0.00000 0.00000 0.00000 0.00000 0.08866 D66 -2.99987 0.00000 0.00000 0.00000 0.00000 -2.99987 D67 -0.03864 -0.00000 -0.00000 -0.00000 -0.00000 -0.03864 D68 3.04733 -0.00000 -0.00000 -0.00000 -0.00000 3.04733 D69 3.04166 -0.00000 -0.00000 -0.00000 -0.00000 3.04166 D70 -0.04356 0.00000 -0.00000 0.00000 0.00000 -0.04356 D71 0.07045 -0.00000 -0.00000 0.00000 0.00000 0.07045 D72 -3.13179 0.00000 0.00000 0.00000 0.00000 -3.13179 D73 -3.07103 -0.00000 -0.00000 0.00000 -0.00000 -3.07103 D74 0.00991 -0.00000 0.00000 0.00000 0.00000 0.00991 D75 0.00726 0.00000 -0.00000 0.00000 -0.00000 0.00726 D76 3.13364 -0.00000 0.00000 -0.00000 0.00000 3.13364 D77 -3.11657 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0.00000 0.00000 -0.00000 0.00000 -0.00168 D96 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D97 3.13558 0.00000 0.00000 0.00000 0.00000 3.13558 D98 -0.00401 0.00000 0.00000 -0.00000 0.00000 -0.00401 D99 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D100 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D103 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D104 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D105 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D106 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.915389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183764 5.328636 7.763335 2 9 0 -0.089060 7.404444 1.280559 3 9 0 2.988088 10.137063 4.855072 4 8 0 2.691305 5.904016 5.077230 5 1 0 1.741229 5.732902 5.023017 6 7 0 4.833615 6.200561 1.547250 7 7 0 4.813877 8.211978 2.584608 8 7 0 4.680241 7.210779 3.482535 9 7 0 1.873324 7.710289 8.780516 10 7 0 -0.074327 9.164257 15.980662 11 6 0 4.905560 7.554195 1.443687 12 6 0 4.682593 6.023646 2.846389 13 6 0 4.404231 7.493590 4.865641 14 6 0 2.899385 7.296867 5.173623 15 6 0 2.052570 8.086669 4.122557 16 6 0 1.301503 7.383953 3.176865 17 6 0 0.628673 8.092876 2.190182 18 6 0 0.631663 9.491724 2.160089 19 6 0 1.411714 10.164976 3.078563 20 6 0 2.124717 9.476430 4.020529 21 6 0 2.541070 7.826077 6.502736 22 6 0 2.189546 7.101981 7.628074 23 6 0 1.761167 5.487638 9.391390 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207630 6.438968 12.203643 27 6 0 0.858991 6.911608 13.459817 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649888 9.155628 12.546483 30 6 0 0.998924 8.672479 11.295337 31 6 0 0.218187 8.765157 14.928376 32 1 0 5.036832 8.070304 0.502522 33 1 0 4.572713 5.084881 3.368153 34 1 0 1.276768 6.301075 3.148644 35 1 0 -0.018974 9.998650 1.447538 36 1 0 2.549473 8.903363 6.628486 37 1 0 1.601572 4.610551 10.004782 38 1 0 1.435431 5.384349 12.088253 39 1 0 0.806861 6.235370 14.306604 40 1 0 0.431283 10.208913 12.688530 41 1 0 1.057622 9.344144 10.445684 42 1 0 4.701124 8.521987 5.059197 43 1 0 4.975485 6.815766 5.504499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176426 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793532 4.939274 4.249250 0.000000 5 H 2.805105 4.488875 4.580339 0.966884 0.000000 6 N 6.813346 5.074760 5.462940 4.139831 4.675737 7 N 6.484626 5.137261 3.492058 4.005642 4.640348 8 N 5.300954 5.256656 3.648340 2.864708 3.632492 9 N 2.608314 7.758469 4.747740 4.200718 4.248094 10 N 9.345343 14.805074 11.580307 11.711649 11.624992 11 C 7.231822 4.999527 4.688865 4.563842 5.112896 12 C 5.559096 5.208369 4.881225 2.992690 3.670677 13 C 4.244306 5.748949 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569379 3.623391 2.369786 2.466447 2.539288 16 C 5.102785 2.351609 3.638758 2.780854 2.515473 17 C 6.412438 1.347773 4.104531 4.169006 3.851261 18 C 7.150992 2.376921 3.637600 5.061965 4.853477 19 C 6.777414 3.620176 2.375230 4.877274 4.851058 20 C 5.587154 4.086730 1.370514 3.768260 3.894362 21 C 2.820282 5.862294 2.873200 2.397698 2.685275 22 C 1.778506 6.750887 4.187951 2.862462 2.976859 23 C 1.689506 8.537158 6.610648 4.432888 4.375298 24 C 2.563044 8.679902 6.070798 4.894353 4.870596 25 C 3.991810 9.922584 7.071688 6.351711 6.303195 26 C 4.679958 11.042070 8.417092 7.298851 7.234960 27 C 6.058938 12.226038 9.432828 8.639466 8.564303 28 C 6.762025 12.402508 9.293102 9.127516 9.053675 29 C 6.314835 11.425136 8.098654 8.398220 8.337183 30 C 5.006013 10.153197 6.897738 7.013800 6.966644 31 C 8.186023 13.718923 10.536884 10.552132 10.470452 32 H 8.268987 5.227186 5.235794 5.578732 6.062947 33 H 5.008405 5.609862 5.499682 2.670510 3.343024 34 H 4.802464 2.563718 4.533797 2.424462 2.012913 35 H 8.157841 2.600518 4.546742 6.106251 5.837720 36 H 3.768329 6.148897 2.204403 3.379733 3.644533 37 H 2.424599 9.315372 7.680123 5.209735 5.108538 38 H 4.389535 11.100050 8.793062 7.141548 7.080435 39 H 6.747769 13.109052 10.455258 9.425617 9.344009 40 H 7.151632 11.759149 8.240478 9.031706 8.972777 41 H 4.958578 9.438052 5.967441 6.582074 6.550855 42 H 4.883335 6.202650 2.363182 3.300526 4.067098 43 H 3.886850 6.621014 3.924604 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016385 0.000000 10 N 15.530448 14.291804 13.513889 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778688 14.317851 13 C 3.587201 2.426314 1.438453 4.666765 12.099270 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233654 3.163196 2.842792 4.676576 12.095435 16 C 4.065942 3.656934 3.396954 5.642195 12.999985 17 C 4.655723 4.205436 4.343210 6.717740 13.849889 18 C 5.372497 4.394187 4.831414 6.967444 13.842468 19 C 5.456273 3.953847 4.424222 6.225017 13.025895 20 C 4.917983 3.300347 3.457357 5.083299 12.164623 21 C 5.696921 4.546020 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837448 1.340953 8.896282 23 C 8.454510 7.941873 6.812105 2.307797 7.765635 24 C 8.839937 7.971482 6.990239 1.340223 6.855317 25 C 10.260476 9.271321 8.350315 2.435212 5.386024 26 C 11.258922 10.424702 9.418729 3.711766 4.830786 27 C 12.578254 11.644838 10.688200 4.854135 3.507161 28 C 12.981331 11.834324 11.001144 5.055514 2.592707 29 C 12.133389 10.838276 10.108479 4.215248 3.509722 30 C 10.762920 9.520647 8.759483 2.831027 4.831769 31 C 14.385196 13.183132 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593416 14.046768 34 H 3.902016 4.059658 3.538739 5.836072 13.216806 35 H 6.163039 5.276512 5.830614 7.911381 14.557162 36 H 6.192044 4.685988 4.159570 2.551830 9.716769 37 H 9.192611 8.851450 7.666753 3.343809 7.697794 38 H 11.105251 10.475144 9.376728 4.067293 5.631868 39 H 13.379727 12.544654 11.537546 5.818108 3.486739 40 H 12.632321 11.193039 10.573212 4.857487 3.490714 41 H 10.164761 8.785657 8.133884 2.471364 5.652403 42 H 4.211929 2.496479 2.050748 4.743787 11.937163 43 H 4.007296 3.240569 2.081236 4.599550 11.864486 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949611 3.577945 2.536577 1.563848 0.000000 16 C 4.002764 3.659429 3.534247 2.558877 1.397228 17 C 4.374837 4.598542 4.666054 3.832843 2.400333 18 C 4.746941 5.376673 5.054188 4.363639 2.800792 19 C 4.657892 5.282345 4.391481 3.850778 2.412463 20 C 4.250670 4.454554 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502398 1.474786 2.443725 22 C 6.769629 5.499328 3.562194 2.562457 3.643765 23 C 8.793398 7.187424 5.611777 4.728468 5.882217 24 C 8.968999 7.601939 5.664441 4.784629 5.796375 25 C 10.325298 9.027562 6.983484 6.151692 7.070852 26 C 11.432195 9.990298 8.073213 7.281429 8.290524 27 C 12.695472 11.316061 9.314896 8.542403 9.486296 28 C 12.956327 11.760044 9.599251 8.827944 9.627512 29 C 11.997809 10.961927 8.709351 7.929332 8.606551 30 C 10.656800 9.590123 7.370678 6.555871 7.273384 31 C 14.327412 13.168948 10.972624 10.222519 10.981394 32 H 1.081384 3.131774 4.446300 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309475 3.991363 34 H 4.200633 3.430447 3.761807 2.779393 2.176861 35 H 5.497856 6.313650 6.125643 5.449785 3.886218 36 H 5.852653 5.210300 2.921509 2.195426 2.682085 37 H 9.637102 7.920361 6.525150 5.678091 6.847435 38 H 11.404245 9.816558 8.088807 7.322090 8.434198 39 H 13.564412 12.099696 10.181158 9.429570 10.425637 40 H 12.390043 11.509032 9.184492 8.428842 8.972646 41 H 9.952211 9.050713 6.764704 5.947946 6.523273 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784941 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367394 0.000000 21 C 3.576788 4.725100 5.027802 4.297773 3.009712 22 C 4.547679 5.743594 6.167393 5.539405 4.319328 23 C 6.513648 7.741266 8.342673 7.864566 6.699909 24 C 6.621712 7.747287 8.121184 7.475923 6.343605 25 C 7.931480 8.975594 9.232548 8.522658 7.459072 26 C 9.076592 10.165628 10.513041 9.858594 8.776707 27 C 10.303301 11.333715 11.592779 10.893132 9.863089 28 C 10.520438 11.445945 11.539078 10.756478 9.811716 29 C 9.557885 10.410709 10.391847 9.551999 8.658518 30 C 8.225657 9.131094 9.179259 8.361418 7.405173 31 C 11.881889 12.762525 12.795624 11.991750 11.096030 32 H 4.644983 4.720230 4.916653 4.915803 4.778491 33 H 4.002891 5.098147 6.034199 5.990253 5.069909 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903560 4.898033 3.935494 2.703750 37 H 7.375788 8.610523 9.290091 8.880327 7.730573 38 H 9.133957 10.293628 10.774276 10.199484 9.072399 39 H 11.199776 12.259272 12.576659 11.911194 10.864831 40 H 9.960393 10.711297 10.554742 9.659950 8.862194 41 H 7.532433 8.360800 8.297849 7.421160 6.514508 42 H 4.049162 5.000024 5.089766 4.176426 2.937289 43 H 4.386212 5.613420 6.100378 5.459197 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802847 3.603182 2.550137 1.469543 0.000000 26 C 6.016849 4.726476 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212290 4.262640 2.793318 29 C 6.470793 5.547860 4.964243 3.756012 2.422450 30 C 5.105256 4.163275 3.788040 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818967 9.943873 11.277235 33 H 4.633285 5.281582 6.659308 7.251509 8.701139 34 H 3.895385 4.641111 6.314127 6.649518 8.023118 35 H 6.068684 7.174070 9.307143 9.054999 10.111022 36 H 1.084633 2.091340 4.463435 3.867730 4.921082 37 H 4.846297 3.493091 1.082129 2.235250 2.934689 38 H 6.195359 4.838610 2.718427 2.744051 2.167155 39 H 8.150963 6.874998 5.062522 4.654551 3.407393 40 H 6.956519 6.192958 5.910175 4.626228 3.408165 41 H 4.477944 3.774582 4.059452 2.666473 2.149922 42 H 2.689596 3.863104 6.051324 5.862682 7.054623 43 H 2.818436 3.514676 5.215716 5.410831 6.731279 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419351 13.663397 13.869988 12.863911 11.539158 33 H 9.551084 10.907352 11.468611 10.779669 9.406544 34 H 9.056313 10.337677 10.692766 9.841790 8.489368 35 H 11.396038 12.433643 12.322956 11.150993 9.988693 36 H 6.241487 7.313816 7.305463 6.220511 4.923110 37 H 2.886744 4.217055 5.257671 5.293739 4.304414 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221106 9.376871 9.518494 8.536596 7.253852 43 H 7.695274 8.957778 9.357610 8.589254 7.265964 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889727 4.164132 0.000000 34 H 12.081158 4.926480 3.520023 0.000000 35 H 13.539229 5.492973 6.994103 4.271389 0.000000 36 H 8.622190 6.663961 5.413324 4.527801 5.885473 37 H 6.589103 10.680068 7.286804 7.068947 10.241299 38 H 4.580158 12.426327 9.272128 8.987890 11.688964 39 H 2.670760 14.553773 11.625617 11.168044 13.423854 40 H 2.673341 13.201648 11.413876 10.343861 11.251970 41 H 4.597217 10.785325 8.977117 7.909177 9.085926 42 H 10.842349 4.591297 3.832729 4.506537 6.124046 43 H 10.735058 5.157267 2.778877 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590418 2.228725 0.000000 39 H 8.313145 4.666612 2.457726 0.000000 40 H 6.550979 6.317732 4.964380 4.306771 0.000000 41 H 4.122003 4.785100 4.303575 4.963272 2.484046 42 H 2.690300 7.026049 8.361648 10.291183 8.904155 43 H 3.392189 6.041425 7.610963 9.756605 9.152788 41 42 43 41 H 0.000000 42 H 6.554791 0.000000 43 H 6.793943 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396591 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297860915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849701253 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2293 2113. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1928 45. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 4 cycles NFock= 4 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 0.000000541 -0.000000055 -0.000000134 2 9 -0.000000677 -0.000000077 0.000000256 3 9 -0.000000742 0.000000304 0.000000080 4 8 0.000000091 0.000000224 -0.000000180 5 1 0.000000127 0.000000044 -0.000000072 6 7 -0.000000402 0.000000872 -0.000000433 7 7 -0.000000657 0.000000806 -0.000000287 8 7 -0.000000361 0.000000711 -0.000000346 9 7 0.000000215 -0.000000243 0.000000054 10 7 0.000000830 -0.000001031 0.000000392 11 6 -0.000000680 0.000000886 -0.000000345 12 6 -0.000000207 0.000000758 -0.000000415 13 6 -0.000000234 0.000000574 -0.000000277 14 6 -0.000000180 0.000000251 -0.000000096 15 6 -0.000000416 0.000000127 0.000000081 16 6 -0.000000427 0.000000072 0.000000089 17 6 -0.000000702 -0.000000003 0.000000224 18 6 -0.000000996 -0.000000048 0.000000278 19 6 -0.000000965 0.000000278 0.000000274 20 6 -0.000000710 0.000000129 0.000000152 21 6 -0.000000110 0.000000088 0.000000011 22 6 0.000000184 -0.000000010 -0.000000021 23 6 0.000000721 -0.000000228 -0.000000108 24 6 0.000000513 -0.000000235 -0.000000038 25 6 0.000000583 -0.000000451 0.000000086 26 6 0.000000890 -0.000000530 0.000000035 27 6 0.000000950 -0.000000666 0.000000128 28 6 0.000000709 -0.000000752 0.000000248 29 6 0.000000400 -0.000000678 0.000000303 30 6 0.000000340 -0.000000525 0.000000220 31 6 0.000000788 -0.000000921 0.000000285 32 1 -0.000000896 0.000000982 -0.000000330 33 1 0.000000040 0.000000702 -0.000000468 34 1 -0.000000224 0.000000076 0.000000027 35 1 -0.000001160 -0.000000051 0.000000421 36 1 -0.000000290 0.000000077 0.000000034 37 1 0.000000969 -0.000000303 -0.000000136 38 1 0.000001082 -0.000000479 -0.000000052 39 1 0.000001197 -0.000000749 0.000000078 40 1 0.000000211 -0.000000725 0.000000388 41 1 0.000000096 -0.000000455 0.000000261 42 1 -0.000000414 0.000000612 -0.000000260 43 1 -0.000000026 0.000000640 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000017 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 41 DE= -1.82D-11 DEPred=-1.92D-12 R= 9.50D+00 Trust test= 9.50D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00036 0.00217 0.00564 0.00650 0.01097 Eigenvalues --- 0.01309 0.01379 0.01516 0.01579 0.01799 Eigenvalues --- 0.01826 0.01843 0.01903 0.02022 0.02058 Eigenvalues --- 0.02063 0.02097 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02178 0.02196 0.02201 0.02271 Eigenvalues --- 0.02292 0.02381 0.02390 0.02457 0.02461 Eigenvalues --- 0.02553 0.03819 0.04657 0.05352 0.05486 Eigenvalues --- 0.05728 0.06376 0.06565 0.07304 0.07415 Eigenvalues --- 0.07986 0.08358 0.09260 0.12643 0.13067 Eigenvalues --- 0.15246 0.15682 0.15843 0.15909 0.15982 Eigenvalues --- 0.16001 0.16005 0.16011 0.16039 0.16160 Eigenvalues --- 0.16214 0.16455 0.19263 0.21269 0.22029 Eigenvalues --- 0.22987 0.23229 0.23342 0.23605 0.23794 Eigenvalues --- 0.23985 0.24385 0.24654 0.24852 0.24970 Eigenvalues --- 0.25160 0.25417 0.25720 0.25885 0.26023 Eigenvalues --- 0.27103 0.29394 0.32563 0.33439 0.34376 Eigenvalues --- 0.34497 0.34915 0.35025 0.35274 0.35299 Eigenvalues --- 0.35317 0.35388 0.35465 0.35587 0.35752 Eigenvalues --- 0.35924 0.35998 0.36424 0.37451 0.39996 Eigenvalues --- 0.40688 0.41239 0.41923 0.42019 0.42385 Eigenvalues --- 0.43277 0.43900 0.44818 0.45240 0.45454 Eigenvalues --- 0.45810 0.46484 0.46599 0.46922 0.48667 Eigenvalues --- 0.49285 0.51472 0.52001 0.52246 0.52930 Eigenvalues --- 0.53659 0.54151 0.54897 0.56566 0.57829 Eigenvalues --- 0.60264 0.66701 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.98120875D-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: 0.58117 0.41883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 -0.00000 -0.00000 0.00000 0.00000 3.36089 R2 3.19270 -0.00000 -0.00000 0.00000 0.00000 3.19270 R3 2.54692 0.00000 0.00000 -0.00000 -0.00000 2.54692 R4 2.58990 0.00000 0.00000 -0.00000 -0.00000 2.58990 R5 1.82715 -0.00000 -0.00000 0.00000 0.00000 1.82715 R6 2.66754 -0.00000 -0.00000 0.00000 0.00000 2.66754 R7 2.56907 -0.00000 -0.00000 0.00000 0.00000 2.56907 R8 2.49406 0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R10 2.49471 0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 -0.00000 -0.00000 0.00000 0.00000 2.54515 R12 2.71828 0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 -0.00000 0.00000 0.00000 0.00000 2.53403 R14 2.53265 -0.00000 -0.00000 0.00000 0.00000 2.53265 R15 2.19741 0.00000 -0.00000 0.00000 0.00000 2.19741 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R18 2.92640 0.00000 0.00000 -0.00000 0.00000 2.92640 R19 2.05556 -0.00000 -0.00000 0.00000 0.00000 2.05556 R20 2.06484 -0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95525 -0.00000 -0.00000 0.00000 0.00000 2.95525 R22 2.78694 -0.00000 -0.00000 0.00000 0.00000 2.78694 R23 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R24 2.63686 0.00000 0.00000 -0.00000 -0.00000 2.63686 R25 2.62449 0.00000 0.00000 0.00000 0.00000 2.62449 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64406 0.00000 0.00000 -0.00000 -0.00000 2.64406 R28 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 0.00000 0.00000 -0.00000 -0.00000 2.58400 R31 2.61457 -0.00000 -0.00000 0.00000 0.00000 2.61457 R32 2.04966 -0.00000 -0.00000 0.00000 0.00000 2.04966 R33 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R34 2.04493 -0.00000 -0.00000 0.00000 0.00000 2.04493 R35 2.77703 -0.00000 -0.00000 0.00000 -0.00000 2.77703 R36 2.64937 -0.00000 -0.00000 0.00000 -0.00000 2.64937 R37 2.65079 -0.00000 -0.00000 0.00000 -0.00000 2.65079 R38 2.62046 -0.00000 0.00000 -0.00000 0.00000 2.62046 R39 2.05053 -0.00000 0.00000 0.00000 0.00000 2.05053 R40 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R41 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R42 2.65022 -0.00000 -0.00000 0.00000 -0.00000 2.65022 R43 2.70209 -0.00000 -0.00000 0.00000 -0.00000 2.70209 R44 2.61891 -0.00000 -0.00000 0.00000 0.00000 2.61891 R45 2.05048 -0.00000 -0.00000 0.00000 0.00000 2.05048 R46 2.04971 -0.00000 -0.00000 0.00000 0.00000 2.04971 A1 1.55106 -0.00000 -0.00000 0.00000 0.00000 1.55106 A2 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A3 1.78699 -0.00000 -0.00000 0.00000 0.00000 1.78699 A4 1.78436 -0.00000 -0.00000 0.00000 -0.00000 1.78436 A5 1.91663 0.00000 0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A7 2.24950 -0.00000 0.00000 0.00000 0.00000 2.24950 A8 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A9 2.01153 0.00000 0.00000 0.00000 0.00000 2.01153 A10 2.15069 -0.00000 -0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 -0.00000 -0.00000 0.00000 0.00000 2.12093 A12 1.92514 0.00000 -0.00000 0.00000 0.00000 1.92514 A13 2.21921 -0.00000 -0.00000 0.00000 0.00000 2.21921 A14 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A15 1.93126 -0.00000 -0.00000 0.00000 0.00000 1.93126 A16 1.88032 0.00000 -0.00000 0.00000 0.00000 1.88032 A17 1.91761 -0.00000 -0.00000 0.00000 0.00000 1.91761 A18 1.92831 0.00000 -0.00000 -0.00000 -0.00000 1.92831 A19 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A20 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A21 1.82865 -0.00000 0.00000 -0.00000 -0.00000 1.82865 A22 1.95262 0.00000 0.00000 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3.13364 D77 -3.11657 -0.00000 0.00000 0.00000 0.00000 -3.11657 D78 0.00981 0.00000 0.00000 0.00000 0.00000 0.00981 D79 -2.98830 0.00000 0.00000 -0.00000 0.00000 -2.98830 D80 0.15104 0.00000 0.00000 -0.00000 0.00000 0.15105 D81 0.16928 0.00000 0.00000 -0.00000 0.00000 0.16928 D82 -2.97457 0.00000 0.00000 -0.00000 0.00000 -2.97456 D83 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D84 0.01557 0.00000 0.00000 -0.00000 0.00000 0.01557 D85 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12377 0.00000 0.00000 -0.00000 0.00000 -3.12377 D87 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D88 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D89 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D90 3.13874 0.00000 -0.00000 -0.00000 -0.00000 3.13874 D91 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D92 -3.13917 0.00000 0.00000 -0.00000 0.00000 -3.13917 D93 3.12723 -0.00000 -0.00000 0.00000 -0.00000 3.12723 D94 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D95 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.671850D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183763 5.328636 7.763335 2 9 0 -0.089059 7.404446 1.280558 3 9 0 2.988089 10.137063 4.855072 4 8 0 2.691304 5.904016 5.077230 5 1 0 1.741227 5.732902 5.023017 6 7 0 4.833615 6.200560 1.547250 7 7 0 4.813878 8.211977 2.584609 8 7 0 4.680241 7.210778 3.482535 9 7 0 1.873324 7.710289 8.780516 10 7 0 -0.074328 9.164257 15.980663 11 6 0 4.905561 7.554194 1.443687 12 6 0 4.682593 6.023645 2.846390 13 6 0 4.404231 7.493589 4.865641 14 6 0 2.899385 7.296867 5.173623 15 6 0 2.052570 8.086670 4.122557 16 6 0 1.301503 7.383954 3.176865 17 6 0 0.628674 8.092877 2.190181 18 6 0 0.631665 9.491726 2.160088 19 6 0 1.411716 10.164976 3.078563 20 6 0 2.124718 9.476431 4.020529 21 6 0 2.541070 7.826077 6.502736 22 6 0 2.189545 7.101981 7.628074 23 6 0 1.761166 5.487638 9.391390 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207634 6.438969 12.203644 27 6 0 0.858995 6.911609 13.459818 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649885 9.155627 12.546483 30 6 0 0.998920 8.672478 11.295336 31 6 0 0.218187 8.765157 14.928376 32 1 0 5.036832 8.070303 0.502522 33 1 0 4.572711 5.084881 3.368153 34 1 0 1.276768 6.301076 3.148643 35 1 0 -0.018972 9.998652 1.447538 36 1 0 2.549473 8.903363 6.628486 37 1 0 1.601572 4.610551 10.004783 38 1 0 1.435438 5.384350 12.088254 39 1 0 0.806868 6.235371 14.306605 40 1 0 0.431276 10.208912 12.688528 41 1 0 1.057616 9.344143 10.445683 42 1 0 4.701124 8.521986 5.059197 43 1 0 4.975484 6.815764 5.504499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176428 0.000000 3 F 5.676787 5.450980 0.000000 4 O 2.793532 4.939274 4.249250 0.000000 5 H 2.805105 4.488876 4.580339 0.966884 0.000000 6 N 6.813346 5.074759 5.462940 4.139831 4.675738 7 N 6.484625 5.137260 3.492058 4.005642 4.640348 8 N 5.300953 5.256656 3.648340 2.864708 3.632493 9 N 2.608314 7.758470 4.747740 4.200719 4.248094 10 N 9.345343 14.805074 11.580307 11.711649 11.624991 11 C 7.231821 4.999526 4.688865 4.563842 5.112897 12 C 5.559095 5.208368 4.881225 2.992690 3.670677 13 C 4.244305 5.748949 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859381 1.411603 1.951921 15 C 4.569379 3.623391 2.369786 2.466447 2.539288 16 C 5.102786 2.351609 3.638758 2.780854 2.515474 17 C 6.412439 1.347773 4.104531 4.169006 3.851262 18 C 7.150993 2.376921 3.637600 5.061965 4.853477 19 C 6.777414 3.620176 2.375230 4.877274 4.851058 20 C 5.587154 4.086731 1.370513 3.768260 3.894362 21 C 2.820282 5.862294 2.873200 2.397698 2.685274 22 C 1.778506 6.750888 4.187951 2.862462 2.976859 23 C 1.689506 8.537159 6.610649 4.432888 4.375298 24 C 2.563044 8.679903 6.070798 4.894353 4.870595 25 C 3.991810 9.922585 7.071688 6.351711 6.303195 26 C 4.679958 11.042072 8.417092 7.298851 7.234960 27 C 6.058938 12.226040 9.432828 8.639466 8.564303 28 C 6.762025 12.402509 9.293103 9.127516 9.053674 29 C 6.314835 11.425136 8.098655 8.398220 8.337182 30 C 5.006013 10.153196 6.897739 7.013800 6.966643 31 C 8.186023 13.718923 10.536884 10.552132 10.470451 32 H 8.268987 5.227185 5.235794 5.578732 6.062947 33 H 5.008404 5.609861 5.499682 2.670510 3.343024 34 H 4.802464 2.563718 4.533797 2.424462 2.012914 35 H 8.157842 2.600518 4.546742 6.106251 5.837720 36 H 3.768329 6.148897 2.204404 3.379733 3.644532 37 H 2.424599 9.315373 7.680123 5.209735 5.108538 38 H 4.389535 11.100053 8.793062 7.141548 7.080436 39 H 6.747770 13.109055 10.455258 9.425617 9.344009 40 H 7.151632 11.759148 8.240479 9.031706 8.972775 41 H 4.958578 9.438050 5.967443 6.582074 6.550854 42 H 4.883334 6.202650 2.363182 3.300526 4.067098 43 H 3.886849 6.621014 3.924605 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016385 0.000000 10 N 15.530448 14.291804 13.513889 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778688 14.317851 13 C 3.587201 2.426314 1.438453 4.666764 12.099270 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233654 3.163196 2.842792 4.676577 12.095435 16 C 4.065941 3.656934 3.396953 5.642196 12.999985 17 C 4.655723 4.205436 4.343210 6.717740 13.849889 18 C 5.372497 4.394187 4.831413 6.967445 13.842469 19 C 5.456272 3.953847 4.424222 6.225017 13.025895 20 C 4.917983 3.300347 3.457357 5.083299 12.164623 21 C 5.696921 4.546020 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454510 7.941873 6.812105 2.307797 7.765635 24 C 8.839937 7.971482 6.990239 1.340223 6.855317 25 C 10.260476 9.271321 8.350314 2.435212 5.386023 26 C 11.258921 10.424701 9.418728 3.711766 4.830786 27 C 12.578254 11.644837 10.688199 4.854134 3.507161 28 C 12.981331 11.834324 11.001144 5.055514 2.592707 29 C 12.133390 10.838277 10.108480 4.215248 3.509722 30 C 10.762920 9.520648 8.759484 2.831027 4.831769 31 C 14.385196 13.183132 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593416 14.046767 34 H 3.902016 4.059658 3.538738 5.836073 13.216807 35 H 6.163038 5.276512 5.830614 7.911381 14.557163 36 H 6.192044 4.685989 4.159571 2.551830 9.716769 37 H 9.192611 8.851450 7.666753 3.343809 7.697793 38 H 11.105250 10.475142 9.376726 4.067293 5.631868 39 H 13.379726 12.544653 11.537545 5.818108 3.486739 40 H 12.632322 11.193040 10.573213 4.857487 3.490714 41 H 10.164762 8.785658 8.133885 2.471364 5.652403 42 H 4.211929 2.496479 2.050748 4.743787 11.937163 43 H 4.007296 3.240569 2.081236 4.599550 11.864486 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243038 3.196394 1.548584 0.000000 15 C 3.949611 3.577945 2.536577 1.563848 0.000000 16 C 4.002764 3.659429 3.534247 2.558877 1.397228 17 C 4.374837 4.598542 4.666054 3.832843 2.400333 18 C 4.746940 5.376672 5.054188 4.363639 2.800792 19 C 4.657892 5.282345 4.391481 3.850778 2.412463 20 C 4.250669 4.454554 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502398 1.474786 2.443725 22 C 6.769629 5.499327 3.562194 2.562457 3.643765 23 C 8.793398 7.187424 5.611776 4.728468 5.882218 24 C 8.968999 7.601939 5.664440 4.784629 5.796375 25 C 10.325298 9.027562 6.983484 6.151693 7.070853 26 C 11.432194 9.990297 8.073211 7.281429 8.290525 27 C 12.695471 11.316061 9.314895 8.542403 9.486297 28 C 12.956327 11.760044 9.599251 8.827944 9.627512 29 C 11.997809 10.961927 8.709352 7.929332 8.606551 30 C 10.656800 9.590123 7.370679 6.555872 7.273384 31 C 14.327412 13.168948 10.972624 10.222519 10.981394 32 H 1.081384 3.131774 4.446300 5.194811 4.691560 33 H 3.148312 1.079625 2.841255 3.309475 3.991363 34 H 4.200633 3.430447 3.761807 2.779393 2.176861 35 H 5.497855 6.313650 6.125643 5.449785 3.886218 36 H 5.852653 5.210300 2.921509 2.195426 2.682085 37 H 9.637102 7.920361 6.525150 5.678091 6.847436 38 H 11.404244 9.816556 8.088805 7.322089 8.434199 39 H 13.564411 12.099695 10.181156 9.429569 10.425638 40 H 12.390045 11.509033 9.184493 8.428842 8.972646 41 H 9.952212 9.050714 6.764706 5.947947 6.523273 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784941 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367394 0.000000 21 C 3.576788 4.725100 5.027803 4.297773 3.009712 22 C 4.547680 5.743594 6.167393 5.539406 4.319328 23 C 6.513649 7.741267 8.342674 7.864566 6.699910 24 C 6.621713 7.747288 8.121185 7.475924 6.343606 25 C 7.931481 8.975595 9.232549 8.522659 7.459073 26 C 9.076593 10.165630 10.513043 9.858595 8.776708 27 C 10.303302 11.333717 11.592781 10.893133 9.863090 28 C 10.520438 11.445946 11.539079 10.756479 9.811717 29 C 9.557885 10.410709 10.391847 9.551999 8.658519 30 C 8.225657 9.131094 9.179259 8.361419 7.405173 31 C 11.881890 12.762525 12.795625 11.991750 11.096031 32 H 4.644983 4.720229 4.916652 4.915802 4.778491 33 H 4.002891 5.098146 6.034198 5.990253 5.069909 34 H 1.083528 2.132892 3.402006 3.866891 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972369 4.903560 4.898033 3.935494 2.703750 37 H 7.375789 8.610524 9.290092 8.880327 7.730573 38 H 9.133959 10.293631 10.774278 10.199485 9.072399 39 H 11.199778 12.259275 12.576662 11.911196 10.864832 40 H 9.960393 10.711296 10.554741 9.659950 8.862195 41 H 7.532432 8.360799 8.297848 7.421160 6.514508 42 H 4.049162 5.000024 5.089766 4.176426 2.937289 43 H 4.386212 5.613420 6.100378 5.459197 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802847 3.603182 2.550137 1.469543 0.000000 26 C 6.016849 4.726476 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212290 4.262640 2.793318 29 C 6.470793 5.547860 4.964242 3.756012 2.422450 30 C 5.105256 4.163275 3.788039 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818967 9.943873 11.277235 33 H 4.633285 5.281582 6.659308 7.251509 8.701139 34 H 3.895385 4.641111 6.314128 6.649518 8.023118 35 H 6.068684 7.174070 9.307144 9.055000 10.111024 36 H 1.084633 2.091340 4.463435 3.867730 4.921083 37 H 4.846298 3.493091 1.082129 2.235250 2.934689 38 H 6.195359 4.838609 2.718427 2.744051 2.167155 39 H 8.150962 6.874997 5.062523 4.654551 3.407393 40 H 6.956519 6.192958 5.910175 4.626228 3.408165 41 H 4.477945 3.774582 4.059452 2.666473 2.149922 42 H 2.689596 3.863103 6.051323 5.862681 7.054623 43 H 2.818436 3.514676 5.215715 5.410830 6.731278 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419350 13.663396 13.869988 12.863911 11.539159 33 H 9.551084 10.907351 11.468611 10.779670 9.406544 34 H 9.056314 10.337679 10.692767 9.841790 8.489367 35 H 11.396040 12.433645 12.322957 11.150993 9.988693 36 H 6.241487 7.313815 7.305463 6.220511 4.923110 37 H 2.886744 4.217055 5.257671 5.293738 4.304413 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221104 9.376870 9.518494 8.536597 7.253854 43 H 7.695272 8.957777 9.357610 8.589255 7.265965 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889727 4.164132 0.000000 34 H 12.081158 4.926480 3.520023 0.000000 35 H 13.539230 5.492972 6.994103 4.271390 0.000000 36 H 8.622190 6.663961 5.413324 4.527801 5.885473 37 H 6.589103 10.680068 7.286804 7.068947 10.241301 38 H 4.580158 12.426326 9.272126 8.987892 11.688967 39 H 2.670760 14.553772 11.625616 11.168045 13.423856 40 H 2.673341 13.201649 11.413877 10.343860 11.251969 41 H 4.597217 10.785327 8.977117 7.909176 9.085925 42 H 10.842349 4.591297 3.832729 4.506537 6.124046 43 H 10.735057 5.157267 2.778877 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590417 2.228726 0.000000 39 H 8.313145 4.666613 2.457726 0.000000 40 H 6.550979 6.317732 4.964380 4.306771 0.000000 41 H 4.122004 4.785100 4.303575 4.963272 2.484046 42 H 2.690301 7.026049 8.361645 10.291181 8.904157 43 H 3.392189 6.041424 7.610960 9.756603 9.152790 41 42 43 41 H 0.000000 42 H 6.554794 0.000000 43 H 6.793945 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396591 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6297735036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849575351 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1957 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2347 1506. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 1 cycles NFock= 1 Conv=0.98D-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 0.000000548 -0.000000054 -0.000000154 2 9 -0.000000675 -0.000000075 0.000000265 3 9 -0.000000751 0.000000298 0.000000066 4 8 0.000000097 0.000000236 -0.000000169 5 1 0.000000133 0.000000041 -0.000000075 6 7 -0.000000391 0.000000866 -0.000000432 7 7 -0.000000691 0.000000794 -0.000000283 8 7 -0.000000356 0.000000711 -0.000000362 9 7 0.000000220 -0.000000224 0.000000056 10 7 0.000000841 -0.000001031 0.000000383 11 6 -0.000000688 0.000000895 -0.000000348 12 6 -0.000000188 0.000000767 -0.000000393 13 6 -0.000000230 0.000000584 -0.000000279 14 6 -0.000000175 0.000000232 -0.000000132 15 6 -0.000000437 0.000000153 0.000000054 16 6 -0.000000415 0.000000084 0.000000092 17 6 -0.000000688 -0.000000009 0.000000236 18 6 -0.000000999 -0.000000021 0.000000292 19 6 -0.000000969 0.000000208 0.000000292 20 6 -0.000000713 0.000000143 0.000000144 21 6 -0.000000101 0.000000101 0.000000005 22 6 0.000000186 -0.000000017 -0.000000031 23 6 0.000000710 -0.000000239 -0.000000090 24 6 0.000000499 -0.000000238 -0.000000020 25 6 0.000000579 -0.000000452 0.000000082 26 6 0.000000821 -0.000000545 0.000000014 27 6 0.000000888 -0.000000719 0.000000106 28 6 0.000000718 -0.000000760 0.000000218 29 6 0.000000475 -0.000000639 0.000000289 30 6 0.000000411 -0.000000517 0.000000225 31 6 0.000000760 -0.000000893 0.000000368 32 1 -0.000000900 0.000000981 -0.000000332 33 1 0.000000046 0.000000705 -0.000000471 34 1 -0.000000219 0.000000083 0.000000024 35 1 -0.000001164 -0.000000057 0.000000429 36 1 -0.000000286 0.000000082 0.000000037 37 1 0.000000966 -0.000000314 -0.000000130 38 1 0.000001034 -0.000000491 -0.000000061 39 1 0.000001148 -0.000000760 0.000000078 40 1 0.000000256 -0.000000709 0.000000403 41 1 0.000000142 -0.000000444 0.000000269 42 1 -0.000000418 0.000000607 -0.000000260 43 1 -0.000000022 0.000000639 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001164 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000072 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 42 Trust test= 0.00D+00 RLast= 6.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00007 0.00221 0.00560 0.00647 0.01080 Eigenvalues --- 0.01308 0.01342 0.01534 0.01589 0.01800 Eigenvalues --- 0.01829 0.01873 0.01916 0.02022 0.02059 Eigenvalues --- 0.02063 0.02109 0.02123 0.02128 0.02166 Eigenvalues --- 0.02167 0.02180 0.02196 0.02201 0.02290 Eigenvalues --- 0.02371 0.02384 0.02440 0.02456 0.02545 Eigenvalues --- 0.02602 0.03856 0.04709 0.05357 0.05498 Eigenvalues --- 0.05706 0.06361 0.06561 0.07304 0.07407 Eigenvalues --- 0.08009 0.08359 0.09274 0.12668 0.13058 Eigenvalues --- 0.15340 0.15676 0.15861 0.15917 0.15980 Eigenvalues --- 0.16001 0.16006 0.16012 0.16041 0.16173 Eigenvalues --- 0.16214 0.16531 0.19220 0.21234 0.22029 Eigenvalues --- 0.22989 0.23236 0.23334 0.23674 0.23795 Eigenvalues --- 0.23983 0.24418 0.24711 0.24835 0.24967 Eigenvalues --- 0.25164 0.25466 0.25819 0.25890 0.26092 Eigenvalues --- 0.27142 0.29430 0.32619 0.33495 0.34372 Eigenvalues --- 0.34487 0.34917 0.35021 0.35273 0.35299 Eigenvalues --- 0.35317 0.35388 0.35467 0.35588 0.35752 Eigenvalues --- 0.35932 0.36005 0.36456 0.37462 0.40069 Eigenvalues --- 0.40804 0.41261 0.41915 0.42041 0.42393 Eigenvalues --- 0.43482 0.43892 0.44828 0.45423 0.45573 Eigenvalues --- 0.45798 0.46482 0.46627 0.46935 0.48685 Eigenvalues --- 0.49160 0.51465 0.52086 0.52251 0.52951 Eigenvalues --- 0.53698 0.54144 0.54813 0.56548 0.57809 Eigenvalues --- 0.60278 0.66651 1.26294 Eigenvalue 1 is 7.29D-05 Eigenvector: D81 D82 D79 D80 D47 1 -0.36821 -0.36258 -0.34606 -0.34043 -0.28852 D49 D45 D48 D50 D6 1 -0.26889 -0.24131 -0.20224 -0.18261 0.17944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.64852083D-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: 0.08952 0.91048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 -0.00000 -0.00000 -0.00000 -0.00000 3.36089 R2 3.19270 -0.00000 -0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 0.00000 0.00000 0.00000 0.00000 2.54692 R4 2.58990 -0.00000 0.00000 0.00000 0.00000 2.58990 R5 1.82715 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66754 -0.00000 -0.00000 -0.00000 -0.00000 2.66754 R7 2.56907 0.00000 -0.00000 -0.00000 -0.00000 2.56907 R8 2.49406 0.00000 0.00000 0.00000 0.00000 2.49406 R9 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R10 2.49471 -0.00000 0.00000 0.00000 0.00000 2.49471 R11 2.54515 -0.00000 -0.00000 -0.00000 -0.00000 2.54515 R12 2.71828 -0.00000 0.00000 0.00000 0.00000 2.71828 R13 2.53403 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R14 2.53265 -0.00000 -0.00000 -0.00000 -0.00000 2.53265 R15 2.19741 -0.00000 -0.00000 0.00000 -0.00000 2.19741 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 -0.00000 0.00000 0.00000 2.92640 R19 2.05556 -0.00000 -0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95525 -0.00000 -0.00000 -0.00000 -0.00000 2.95525 R22 2.78694 0.00000 -0.00000 0.00000 -0.00000 2.78694 R23 2.64038 -0.00000 -0.00000 0.00000 0.00000 2.64038 R24 2.63686 -0.00000 0.00000 0.00000 0.00000 2.63686 R25 2.62449 -0.00000 -0.00000 0.00000 0.00000 2.62449 R26 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R29 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R30 2.58400 0.00000 0.00000 0.00000 0.00000 2.58400 R31 2.61457 -0.00000 -0.00000 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-0.00000 1.78699 A4 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A5 1.91663 0.00000 0.00000 0.00000 0.00000 1.91663 A6 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A7 2.24950 0.00000 -0.00000 -0.00000 -0.00000 2.24950 A8 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A9 2.01153 -0.00000 -0.00000 0.00000 0.00000 2.01153 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12093 0.00000 -0.00000 -0.00000 -0.00000 2.12093 A12 1.92514 -0.00000 -0.00000 0.00000 0.00000 1.92514 A13 2.21921 0.00000 -0.00000 -0.00000 -0.00000 2.21921 A14 2.13883 -0.00000 0.00000 0.00000 0.00000 2.13883 A15 1.93126 0.00000 -0.00000 -0.00000 -0.00000 1.93126 A16 1.88032 -0.00000 -0.00000 -0.00000 -0.00000 1.88032 A17 1.91761 -0.00000 -0.00000 -0.00000 -0.00000 1.91761 A18 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A19 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A20 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A21 1.82865 0.00000 0.00000 0.00000 0.00000 1.82865 A22 1.95262 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0.00000 0.00000 0.00726 D76 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D77 -3.11657 -0.00000 -0.00000 -0.00000 -0.00000 -3.11657 D78 0.00981 -0.00000 -0.00000 0.00000 -0.00000 0.00981 D79 -2.98830 -0.00000 -0.00000 0.00000 -0.00000 -2.98830 D80 0.15105 -0.00000 -0.00000 0.00000 -0.00000 0.15104 D81 0.16928 -0.00000 -0.00000 0.00000 -0.00000 0.16928 D82 -2.97456 -0.00000 -0.00000 0.00000 -0.00000 -2.97457 D83 -3.13870 0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D84 0.01557 -0.00000 -0.00000 0.00000 -0.00000 0.01557 D85 0.00515 0.00000 -0.00000 -0.00000 -0.00000 0.00515 D86 -3.12377 -0.00000 -0.00000 0.00000 -0.00000 -3.12377 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D89 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D90 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D91 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D92 -3.13917 -0.00000 -0.00000 0.00000 0.00000 -3.13917 D93 3.12723 -0.00000 0.00000 -0.00000 0.00000 3.12723 D94 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D95 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D96 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D97 3.13558 0.00000 0.00000 -0.00000 0.00000 3.13558 D98 -0.00401 0.00000 0.00000 -0.00000 0.00000 -0.00401 D99 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D100 -3.14120 0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D101 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D103 0.00125 -0.00000 -0.00000 0.00000 -0.00000 0.00125 D104 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D106 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.258183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183763 5.328636 7.763335 2 9 0 -0.089059 7.404444 1.280558 3 9 0 2.988087 10.137063 4.855072 4 8 0 2.691305 5.904016 5.077231 5 1 0 1.741228 5.732902 5.023017 6 7 0 4.833616 6.200561 1.547250 7 7 0 4.813878 8.211978 2.584609 8 7 0 4.680241 7.210779 3.482535 9 7 0 1.873324 7.710289 8.780515 10 7 0 -0.074326 9.164257 15.980663 11 6 0 4.905561 7.554195 1.443687 12 6 0 4.682594 6.023646 2.846390 13 6 0 4.404231 7.493590 4.865641 14 6 0 2.899385 7.296867 5.173623 15 6 0 2.052570 8.086669 4.122557 16 6 0 1.301503 7.383953 3.176865 17 6 0 0.628673 8.092876 2.190182 18 6 0 0.631663 9.491724 2.160089 19 6 0 1.411714 10.164976 3.078563 20 6 0 2.124717 9.476430 4.020529 21 6 0 2.541070 7.826077 6.502736 22 6 0 2.189545 7.101982 7.628074 23 6 0 1.761166 5.487638 9.391389 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207630 6.438968 12.203643 27 6 0 0.858992 6.911608 13.459817 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649888 9.155628 12.546483 30 6 0 0.998924 8.672479 11.295337 31 6 0 0.218188 8.765157 14.928376 32 1 0 5.036832 8.070303 0.502522 33 1 0 4.572713 5.084881 3.368154 34 1 0 1.276769 6.301075 3.148643 35 1 0 -0.018974 9.998650 1.447538 36 1 0 2.549473 8.903364 6.628486 37 1 0 1.601571 4.610551 10.004782 38 1 0 1.435431 5.384349 12.088252 39 1 0 0.806862 6.235370 14.306604 40 1 0 0.431283 10.208913 12.688530 41 1 0 1.057621 9.344144 10.445684 42 1 0 4.701123 8.521987 5.059197 43 1 0 4.975485 6.815766 5.504499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176426 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249250 0.000000 5 H 2.805105 4.488875 4.580338 0.966884 0.000000 6 N 6.813346 5.074760 5.462940 4.139831 4.675737 7 N 6.484626 5.137260 3.492058 4.005642 4.640347 8 N 5.300954 5.256656 3.648340 2.864708 3.632492 9 N 2.608314 7.758469 4.747740 4.200718 4.248095 10 N 9.345343 14.805074 11.580306 11.711649 11.624992 11 C 7.231821 4.999526 4.688866 4.563842 5.112896 12 C 5.559095 5.208368 4.881225 2.992690 3.670676 13 C 4.244306 5.748949 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569379 3.623391 2.369786 2.466447 2.539288 16 C 5.102785 2.351609 3.638758 2.780854 2.515473 17 C 6.412438 1.347773 4.104531 4.169006 3.851261 18 C 7.150992 2.376921 3.637600 5.061965 4.853477 19 C 6.777414 3.620176 2.375230 4.877275 4.851058 20 C 5.587153 4.086730 1.370514 3.768260 3.894361 21 C 2.820282 5.862294 2.873199 2.397698 2.685275 22 C 1.778506 6.750887 4.187950 2.862462 2.976860 23 C 1.689506 8.537158 6.610648 4.432888 4.375298 24 C 2.563044 8.679902 6.070797 4.894353 4.870596 25 C 3.991810 9.922584 7.071687 6.351711 6.303195 26 C 4.679958 11.042070 8.417091 7.298850 7.234960 27 C 6.058937 12.226039 9.432827 8.639465 8.564303 28 C 6.762025 12.402509 9.293102 9.127516 9.053675 29 C 6.314835 11.425137 8.098654 8.398220 8.337184 30 C 5.006013 10.153197 6.897738 7.013800 6.966645 31 C 8.186023 13.718923 10.536883 10.552132 10.470452 32 H 8.268987 5.227186 5.235795 5.578732 6.062946 33 H 5.008404 5.609861 5.499682 2.670510 3.343023 34 H 4.802463 2.563718 4.533797 2.424462 2.012913 35 H 8.157841 2.600518 4.546742 6.106251 5.837719 36 H 3.768329 6.148897 2.204403 3.379733 3.644533 37 H 2.424599 9.315372 7.680122 5.209735 5.108538 38 H 4.389535 11.100050 8.793061 7.141548 7.080435 39 H 6.747769 13.109053 10.455257 9.425617 9.344009 40 H 7.151632 11.759150 8.240477 9.031706 8.972777 41 H 4.958578 9.438053 5.967441 6.582074 6.550856 42 H 4.883335 6.202649 2.363182 3.300526 4.067098 43 H 3.886850 6.621014 3.924604 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016385 0.000000 10 N 15.530447 14.291803 13.513889 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778688 14.317851 13 C 3.587201 2.426314 1.438453 4.666764 12.099269 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233654 3.163196 2.842792 4.676576 12.095435 16 C 4.065942 3.656934 3.396953 5.642196 12.999985 17 C 4.655723 4.205436 4.343210 6.717740 13.849889 18 C 5.372498 4.394187 4.831414 6.967444 13.842468 19 C 5.456274 3.953848 4.424223 6.225017 13.025895 20 C 4.917984 3.300348 3.457357 5.083299 12.164623 21 C 5.696921 4.546020 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454509 7.941873 6.812105 2.307797 7.765635 24 C 8.839937 7.971482 6.990239 1.340223 6.855316 25 C 10.260476 9.271321 8.350314 2.435212 5.386023 26 C 11.258922 10.424702 9.418728 3.711766 4.830786 27 C 12.578254 11.644837 10.688199 4.854134 3.507160 28 C 12.981331 11.834324 11.001143 5.055514 2.592707 29 C 12.133389 10.838276 10.108479 4.215248 3.509722 30 C 10.762920 9.520647 8.759483 2.831027 4.831769 31 C 14.385196 13.183132 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593415 14.046767 34 H 3.902016 4.059658 3.538738 5.836073 13.216807 35 H 6.163039 5.276512 5.830614 7.911381 14.557163 36 H 6.192044 4.685988 4.159570 2.551830 9.716769 37 H 9.192611 8.851450 7.666753 3.343809 7.697793 38 H 11.105251 10.475144 9.376727 4.067293 5.631867 39 H 13.379726 12.544653 11.537545 5.818108 3.486739 40 H 12.632321 11.193039 10.573212 4.857487 3.490714 41 H 10.164761 8.785657 8.133884 2.471364 5.652403 42 H 4.211929 2.496479 2.050748 4.743787 11.937162 43 H 4.007296 3.240569 2.081236 4.599550 11.864485 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949611 3.577945 2.536577 1.563848 0.000000 16 C 4.002764 3.659429 3.534247 2.558877 1.397228 17 C 4.374837 4.598542 4.666054 3.832843 2.400333 18 C 4.746941 5.376673 5.054188 4.363639 2.800792 19 C 4.657893 5.282346 4.391482 3.850778 2.412464 20 C 4.250670 4.454554 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502398 1.474786 2.443725 22 C 6.769629 5.499327 3.562194 2.562457 3.643765 23 C 8.793398 7.187424 5.611776 4.728468 5.882217 24 C 8.968999 7.601939 5.664440 4.784629 5.796374 25 C 10.325297 9.027562 6.983484 6.151692 7.070852 26 C 11.432194 9.990298 8.073212 7.281429 8.290524 27 C 12.695472 11.316061 9.314895 8.542402 9.486296 28 C 12.956326 11.760044 9.599251 8.827943 9.627512 29 C 11.997809 10.961927 8.709351 7.929332 8.606551 30 C 10.656800 9.590123 7.370678 6.555871 7.273384 31 C 14.327411 13.168948 10.972624 10.222519 10.981394 32 H 1.081384 3.131774 4.446300 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309475 3.991363 34 H 4.200633 3.430447 3.761807 2.779393 2.176861 35 H 5.497856 6.313650 6.125643 5.449785 3.886219 36 H 5.852653 5.210300 2.921508 2.195426 2.682085 37 H 9.637102 7.920361 6.525150 5.678091 6.847435 38 H 11.404245 9.816557 8.088806 7.322089 8.434198 39 H 13.564411 12.099695 10.181157 9.429569 10.425637 40 H 12.390044 11.509032 9.184492 8.428842 8.972646 41 H 9.952211 9.050713 6.764704 5.947946 6.523273 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576788 4.725100 5.027802 4.297773 3.009712 22 C 4.547679 5.743594 6.167393 5.539405 4.319328 23 C 6.513648 7.741266 8.342673 7.864565 6.699909 24 C 6.621712 7.747287 8.121184 7.475923 6.343605 25 C 7.931480 8.975594 9.232548 8.522658 7.459072 26 C 9.076592 10.165628 10.513041 9.858594 8.776707 27 C 10.303301 11.333716 11.592779 10.893132 9.863089 28 C 10.520438 11.445946 11.539079 10.756478 9.811716 29 C 9.557886 10.410710 10.391847 9.551999 8.658518 30 C 8.225657 9.131094 9.179259 8.361419 7.405173 31 C 11.881889 12.762525 12.795625 11.991750 11.096030 32 H 4.644983 4.720230 4.916653 4.915803 4.778491 33 H 4.002891 5.098146 6.034199 5.990254 5.069909 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972370 4.903560 4.898034 3.935494 2.703750 37 H 7.375788 8.610522 9.290091 8.880326 7.730572 38 H 9.133957 10.293628 10.774275 10.199484 9.072398 39 H 11.199777 12.259272 12.576660 11.911195 10.864831 40 H 9.960394 10.711297 10.554742 9.659950 8.862195 41 H 7.532433 8.360800 8.297849 7.421160 6.514508 42 H 4.049162 5.000023 5.089766 4.176426 2.937288 43 H 4.386212 5.613420 6.100378 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802846 3.603182 2.550137 1.469543 0.000000 26 C 6.016849 4.726476 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212290 4.262640 2.793318 29 C 6.470793 5.547860 4.964243 3.756012 2.422450 30 C 5.105256 4.163275 3.788040 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818967 9.943873 11.277235 33 H 4.633285 5.281581 6.659308 7.251509 8.701139 34 H 3.895385 4.641111 6.314127 6.649518 8.023118 35 H 6.068684 7.174070 9.307143 9.054999 10.111023 36 H 1.084633 2.091340 4.463434 3.867730 4.921082 37 H 4.846297 3.493090 1.082129 2.235250 2.934689 38 H 6.195359 4.838609 2.718426 2.744051 2.167155 39 H 8.150962 6.874997 5.062522 4.654551 3.407393 40 H 6.956519 6.192958 5.910175 4.626228 3.408165 41 H 4.477944 3.774582 4.059452 2.666473 2.149922 42 H 2.689596 3.863104 6.051324 5.862682 7.054623 43 H 2.818436 3.514676 5.215715 5.410830 6.731278 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419350 13.663396 13.869988 12.863911 11.539158 33 H 9.551084 10.907351 11.468611 10.779669 9.406544 34 H 9.056313 10.337678 10.692767 9.841791 8.489368 35 H 11.396038 12.433644 12.322956 11.150994 9.988693 36 H 6.241487 7.313815 7.305463 6.220511 4.923110 37 H 2.886744 4.217055 5.257671 5.293739 4.304414 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221105 9.376871 9.518494 8.536596 7.253852 43 H 7.695273 8.957778 9.357609 8.589254 7.265964 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889726 4.164132 0.000000 34 H 12.081158 4.926480 3.520023 0.000000 35 H 13.539230 5.492973 6.994103 4.271389 0.000000 36 H 8.622190 6.663961 5.413323 4.527801 5.885473 37 H 6.589103 10.680068 7.286804 7.068946 10.241299 38 H 4.580158 12.426326 9.272127 8.987890 11.688964 39 H 2.670760 14.553773 11.625616 11.168044 13.423854 40 H 2.673341 13.201648 11.413876 10.343862 11.251971 41 H 4.597217 10.785326 8.977116 7.909178 9.085927 42 H 10.842349 4.591296 3.832729 4.506536 6.124045 43 H 10.735057 5.157267 2.778877 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590418 2.228725 0.000000 39 H 8.313145 4.666612 2.457726 0.000000 40 H 6.550979 6.317732 4.964380 4.306771 0.000000 41 H 4.122003 4.785100 4.303575 4.963272 2.484046 42 H 2.690300 7.026049 8.361647 10.291182 8.904155 43 H 3.392189 6.041425 7.610962 9.756604 9.152788 41 42 43 41 H 0.000000 42 H 6.554791 0.000000 43 H 6.793943 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396591 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6298092246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849932583 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3377 2681. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2905 1250. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 4 cycles NFock= 4 Conv=0.25D-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 0.000000548 -0.000000063 -0.000000163 2 9 -0.000000661 -0.000000052 0.000000282 3 9 -0.000000767 0.000000286 0.000000047 4 8 0.000000098 0.000000214 -0.000000177 5 1 0.000000124 0.000000045 -0.000000068 6 7 -0.000000406 0.000000872 -0.000000418 7 7 -0.000000661 0.000000798 -0.000000295 8 7 -0.000000356 0.000000707 -0.000000335 9 7 0.000000209 -0.000000187 0.000000033 10 7 0.000000831 -0.000001033 0.000000385 11 6 -0.000000677 0.000000902 -0.000000350 12 6 -0.000000207 0.000000755 -0.000000422 13 6 -0.000000238 0.000000571 -0.000000292 14 6 -0.000000157 0.000000263 -0.000000116 15 6 -0.000000464 0.000000172 0.000000030 16 6 -0.000000431 0.000000095 0.000000094 17 6 -0.000000689 -0.000000003 0.000000224 18 6 -0.000000967 0.000000016 0.000000317 19 6 -0.000000976 0.000000094 0.000000268 20 6 -0.000000711 0.000000192 0.000000143 21 6 -0.000000094 0.000000096 -0.000000044 22 6 0.000000183 -0.000000018 -0.000000033 23 6 0.000000716 -0.000000245 -0.000000069 24 6 0.000000507 -0.000000294 0.000000028 25 6 0.000000580 -0.000000453 0.000000091 26 6 0.000000891 -0.000000535 0.000000050 27 6 0.000000958 -0.000000689 0.000000120 28 6 0.000000710 -0.000000748 0.000000244 29 6 0.000000399 -0.000000666 0.000000292 30 6 0.000000333 -0.000000514 0.000000220 31 6 0.000000777 -0.000000907 0.000000323 32 1 -0.000000896 0.000000981 -0.000000329 33 1 0.000000041 0.000000702 -0.000000468 34 1 -0.000000221 0.000000079 0.000000026 35 1 -0.000001149 -0.000000060 0.000000436 36 1 -0.000000289 0.000000097 0.000000037 37 1 0.000000964 -0.000000318 -0.000000125 38 1 0.000001078 -0.000000485 -0.000000053 39 1 0.000001191 -0.000000753 0.000000081 40 1 0.000000215 -0.000000718 0.000000390 41 1 0.000000102 -0.000000446 0.000000252 42 1 -0.000000412 0.000000614 -0.000000255 43 1 -0.000000025 0.000000636 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000006 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 43 DE= -3.91D-11 DEPred=-4.26D-12 R= 9.18D+00 Trust test= 9.18D+00 RLast= 6.56D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00008 0.00107 0.00567 0.00672 0.01117 Eigenvalues --- 0.01311 0.01357 0.01504 0.01575 0.01800 Eigenvalues --- 0.01829 0.01850 0.01867 0.02023 0.02058 Eigenvalues --- 0.02063 0.02110 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02178 0.02196 0.02202 0.02292 Eigenvalues --- 0.02300 0.02382 0.02397 0.02454 0.02466 Eigenvalues --- 0.02557 0.03832 0.04669 0.05358 0.05494 Eigenvalues --- 0.05728 0.06391 0.06618 0.07305 0.07429 Eigenvalues --- 0.07968 0.08358 0.09235 0.12590 0.13101 Eigenvalues --- 0.15221 0.15698 0.15839 0.15915 0.15983 Eigenvalues --- 0.16002 0.16005 0.16009 0.16040 0.16152 Eigenvalues --- 0.16219 0.16453 0.19291 0.21349 0.22033 Eigenvalues --- 0.22983 0.23200 0.23347 0.23392 0.23806 Eigenvalues --- 0.23993 0.24371 0.24588 0.24857 0.24983 Eigenvalues --- 0.25154 0.25435 0.25685 0.25898 0.25977 Eigenvalues --- 0.27121 0.29422 0.32630 0.33387 0.34384 Eigenvalues --- 0.34555 0.34914 0.35028 0.35278 0.35300 Eigenvalues --- 0.35322 0.35387 0.35455 0.35580 0.35751 Eigenvalues --- 0.35908 0.35993 0.36348 0.37005 0.40044 Eigenvalues --- 0.40663 0.41239 0.41977 0.42059 0.42391 Eigenvalues --- 0.43178 0.43906 0.44832 0.45166 0.45451 Eigenvalues --- 0.45810 0.46478 0.46576 0.46948 0.48731 Eigenvalues --- 0.49193 0.51493 0.51992 0.52252 0.53011 Eigenvalues --- 0.53671 0.54190 0.54947 0.56573 0.57844 Eigenvalues --- 0.60234 0.66950 1.26276 Eigenvalue 1 is 8.35D-05 Eigenvector: D81 D82 D79 D80 D49 1 -0.44446 -0.43776 -0.41571 -0.40902 -0.18887 D47 D45 D6 D50 D48 1 -0.18741 -0.16222 0.16077 -0.14262 -0.14115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.73084985D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95072 0.04928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 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 3.36089 0.00000 0.00000 0.00000 0.00000 3.36089 R2 3.19270 0.00000 0.00000 0.00000 0.00000 3.19270 R3 2.54692 -0.00000 -0.00000 -0.00000 -0.00000 2.54692 R4 2.58990 -0.00000 -0.00000 -0.00000 -0.00000 2.58990 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66754 0.00000 0.00000 0.00000 0.00000 2.66754 R7 2.56907 0.00000 0.00000 0.00000 0.00000 2.56907 R8 2.49406 -0.00000 -0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R10 2.49471 -0.00000 -0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 -0.00000 0.00000 -0.00000 -0.00000 2.54515 R12 2.71828 -0.00000 -0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 0.00000 0.00000 -0.00000 -0.00000 2.53403 R14 2.53265 0.00000 0.00000 0.00000 0.00000 2.53265 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 -0.00000 -0.00000 -0.00000 2.92640 R19 2.05556 0.00000 0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.78694 0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R24 2.63686 -0.00000 -0.00000 -0.00000 -0.00000 2.63686 R25 2.62449 -0.00000 -0.00000 -0.00000 -0.00000 2.62449 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64406 -0.00000 -0.00000 0.00000 0.00000 2.64406 R28 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R29 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R30 2.58400 -0.00000 -0.00000 -0.00000 -0.00000 2.58400 R31 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R32 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 R33 2.64850 0.00000 -0.00000 -0.00000 -0.00000 2.64850 R34 2.04493 0.00000 0.00000 0.00000 0.00000 2.04493 R35 2.77703 0.00000 0.00000 0.00000 0.00000 2.77703 R36 2.64937 0.00000 0.00000 0.00000 0.00000 2.64937 R37 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R38 2.62046 0.00000 0.00000 0.00000 0.00000 2.62046 R39 2.05053 0.00000 0.00000 0.00000 0.00000 2.05053 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R42 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R45 2.05048 -0.00000 0.00000 -0.00000 0.00000 2.05048 R46 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 A1 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A2 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A3 1.78699 0.00000 0.00000 0.00000 0.00000 1.78699 A4 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A5 1.91663 0.00000 -0.00000 0.00000 0.00000 1.91663 A6 2.10849 0.00000 -0.00000 -0.00000 -0.00000 2.10849 A7 2.24950 -0.00000 0.00000 0.00000 0.00000 2.24950 A8 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A9 2.01153 -0.00000 -0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A12 1.92514 -0.00000 -0.00000 -0.00000 -0.00000 1.92514 A13 2.21921 0.00000 0.00000 0.00000 0.00000 2.21921 A14 2.13883 0.00000 -0.00000 0.00000 -0.00000 2.13883 A15 1.93126 -0.00000 0.00000 -0.00000 0.00000 1.93126 A16 1.88032 0.00000 0.00000 0.00000 0.00000 1.88032 A17 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A18 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A19 1.88910 -0.00000 -0.00000 -0.00000 -0.00000 1.88910 A20 1.91745 -0.00000 -0.00000 -0.00000 -0.00000 1.91745 A21 1.82865 -0.00000 -0.00000 -0.00000 -0.00000 1.82865 A22 1.95262 0.00000 -0.00000 0.00000 0.00000 1.95262 A23 1.96037 -0.00000 -0.00000 0.00000 0.00000 1.96037 A24 1.90538 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2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A62 2.10212 -0.00000 0.00000 -0.00000 -0.00000 2.10212 A63 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A64 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A65 2.09113 -0.00000 -0.00000 0.00000 0.00000 2.09113 A66 2.09311 0.00000 -0.00000 0.00000 0.00000 2.09311 A67 2.08771 0.00000 -0.00000 0.00000 0.00000 2.08771 A68 2.09259 -0.00000 -0.00000 -0.00000 -0.00000 2.09259 A69 2.10289 -0.00000 0.00000 -0.00000 -0.00000 2.10289 A70 2.10511 0.00000 -0.00000 0.00000 0.00000 2.10511 A71 2.07797 -0.00000 -0.00000 -0.00000 -0.00000 2.07797 A72 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A73 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 A74 3.14135 -0.00000 -0.00000 0.00000 0.00000 3.14135 D1 -0.00700 -0.00000 -0.00000 -0.00000 -0.00000 -0.00700 D2 3.07850 -0.00000 -0.00000 -0.00000 -0.00000 3.07850 D3 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D4 3.12524 0.00000 -0.00000 -0.00000 -0.00000 3.12524 D5 -2.87944 0.00000 -0.00000 -0.00000 -0.00000 -2.87944 D6 -0.81726 -0.00000 -0.00000 -0.00000 -0.00000 -0.81726 D7 1.28417 -0.00000 -0.00000 -0.00000 -0.00000 1.28417 D8 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D9 3.13664 -0.00000 -0.00000 -0.00000 -0.00000 3.13664 D10 -0.01150 0.00000 -0.00000 0.00000 0.00000 -0.01150 D11 3.12957 -0.00000 0.00000 -0.00000 -0.00000 3.12957 D12 -0.01221 -0.00000 -0.00000 0.00000 -0.00000 -0.01221 D13 -3.02546 -0.00000 0.00000 -0.00000 0.00000 -3.02546 D14 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D15 -3.12781 0.00000 0.00000 0.00000 0.00000 -3.12781 D16 0.01573 -0.00000 0.00000 -0.00000 -0.00000 0.01573 D17 -3.12537 0.00000 -0.00000 0.00000 0.00000 -3.12537 D18 3.01563 -0.00000 -0.00000 0.00000 -0.00000 3.01563 D19 -0.12547 0.00000 -0.00000 0.00000 0.00000 -0.12547 D20 1.74802 0.00000 -0.00000 -0.00000 -0.00000 1.74802 D21 -0.36167 0.00000 -0.00000 -0.00000 -0.00000 -0.36167 D22 -2.45015 0.00000 -0.00000 -0.00000 -0.00000 -2.45015 D23 -1.23827 0.00000 0.00000 -0.00000 -0.00000 -1.23827 D24 2.93523 0.00000 0.00000 -0.00000 -0.00000 2.93523 D25 0.84675 0.00000 0.00000 -0.00000 -0.00000 0.84675 D26 0.01238 0.00000 0.00000 0.00000 0.00000 0.01238 D27 -3.07587 0.00000 0.00000 0.00000 0.00000 -3.07587 D28 -0.01271 -0.00000 -0.00000 0.00000 0.00000 -0.01271 D29 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D30 1.20775 0.00000 0.00000 0.00000 0.00000 1.20775 D31 -0.88626 -0.00000 0.00000 -0.00000 0.00000 -0.88626 D32 -2.94876 -0.00000 0.00000 0.00000 0.00000 -2.94876 D33 -2.99449 0.00000 0.00000 0.00000 0.00000 -2.99449 D34 1.19468 -0.00000 0.00000 0.00000 0.00000 1.19468 D35 -0.86781 0.00000 0.00000 0.00000 0.00000 -0.86781 D36 -0.89436 0.00000 0.00000 0.00000 0.00000 -0.89436 D37 -2.98836 -0.00000 0.00000 0.00000 0.00000 -2.98836 D38 1.23232 -0.00000 0.00000 0.00000 0.00000 1.23232 D39 -0.08455 0.00000 0.00000 0.00000 0.00000 -0.08455 D40 -3.11788 0.00000 0.00000 0.00000 0.00000 -3.11788 D41 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 D42 -1.10201 0.00000 0.00000 0.00000 0.00000 -1.10201 D43 -2.23899 0.00000 0.00000 0.00000 0.00000 -2.23899 D44 1.01087 0.00000 0.00000 0.00000 0.00000 1.01087 D45 0.13166 0.00000 0.00000 -0.00000 -0.00000 0.13166 D46 -3.01005 0.00000 0.00000 0.00000 0.00000 -3.01005 D47 -1.91722 0.00000 0.00000 -0.00000 -0.00000 -1.91722 D48 1.22426 0.00000 0.00000 -0.00000 0.00000 1.22426 D49 2.28130 0.00000 0.00000 -0.00000 -0.00000 2.28130 D50 -0.86041 0.00000 0.00000 -0.00000 0.00000 -0.86041 D51 -3.06318 0.00000 0.00000 -0.00000 -0.00000 -3.06318 D52 0.00892 0.00000 0.00000 -0.00000 -0.00000 0.00892 D53 -0.02663 -0.00000 0.00000 -0.00000 -0.00000 -0.02663 D54 3.04548 -0.00000 0.00000 -0.00000 -0.00000 3.04548 D55 0.02431 0.00000 -0.00000 0.00000 0.00000 0.02431 D56 3.11084 -0.00000 -0.00000 0.00000 0.00000 3.11084 D57 -3.00990 0.00000 0.00000 0.00000 0.00000 -3.00990 D58 0.07664 0.00000 -0.00000 0.00000 0.00000 0.07664 D59 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D60 -0.05553 -0.00000 -0.00000 -0.00000 -0.00000 -0.05553 D61 0.06324 0.00000 0.00000 0.00000 0.00000 0.06324 D62 -3.13006 0.00000 -0.00000 -0.00000 -0.00000 -3.13006 D63 -3.10532 0.00000 -0.00000 0.00000 0.00000 -3.10532 D64 0.08933 0.00000 0.00000 0.00000 0.00000 0.08933 D65 0.08866 0.00000 0.00000 0.00000 0.00000 0.08866 D66 -2.99987 0.00000 0.00000 0.00000 0.00000 -2.99987 D67 -0.03864 -0.00000 -0.00000 -0.00000 -0.00000 -0.03864 D68 3.04733 0.00000 -0.00000 -0.00000 -0.00000 3.04733 D69 3.04166 -0.00000 -0.00000 0.00000 0.00000 3.04166 D70 -0.04356 0.00000 0.00000 -0.00000 -0.00000 -0.04356 D71 0.07045 0.00000 0.00000 0.00000 0.00000 0.07045 D72 -3.13179 0.00000 0.00000 0.00000 0.00000 -3.13179 D73 -3.07103 0.00000 0.00000 0.00000 0.00000 -3.07103 D74 0.00991 0.00000 0.00000 0.00000 0.00000 0.00991 D75 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00726 D76 3.13364 -0.00000 -0.00000 -0.00000 -0.00000 3.13364 D77 -3.11657 0.00000 0.00000 0.00000 0.00000 -3.11657 D78 0.00981 0.00000 0.00000 -0.00000 -0.00000 0.00981 D79 -2.98830 0.00000 0.00000 -0.00000 0.00000 -2.98830 D80 0.15104 0.00000 0.00000 0.00000 0.00000 0.15105 D81 0.16928 0.00000 0.00000 0.00000 0.00000 0.16928 D82 -2.97457 0.00000 0.00000 0.00000 0.00000 -2.97456 D83 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D84 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D85 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12377 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D87 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D88 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D89 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D90 3.13874 0.00000 -0.00000 -0.00000 -0.00000 3.13874 D91 -0.00193 0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13917 0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D93 3.12723 0.00000 -0.00000 0.00000 0.00000 3.12723 D94 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D95 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 -0.00000 -0.00000 0.00000 0.00000 3.13558 D98 -0.00401 -0.00000 -0.00000 0.00000 0.00000 -0.00401 D99 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D103 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D104 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D105 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D106 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.550366D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7785 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6895 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3478 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3705 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4116 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3198 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3201 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4385 -DE/DX = 0.0 ! ! R13 R(9,22) 1.341 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3402 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5486 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5638 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4748 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3888 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3992 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3803 -DE/DX = 0.0 ! ! R29 R(18,35) 1.09 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3674 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0846 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4015 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0821 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4695 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4027 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3867 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0851 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4019 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4024 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3859 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0851 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.869 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.8625 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3867 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2363 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8149 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8076 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.8866 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.089 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2524 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2253 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5203 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3027 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1512 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5461 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6533 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7342 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8709 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4839 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2375 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.862 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7741 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8769 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3212 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.1702 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.7001 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.0332 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4705 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6114 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.6344 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.983 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1768 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7233 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4731 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8212 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6397 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.3285 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5391 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.058 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.4937 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.9139 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.3467 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.6637 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.3691 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3233 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3075 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7179 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.769 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4341 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6927 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.453 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8465 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.6268 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.0838 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2837 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5688 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1466 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2845 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5812 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7046 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7103 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6421 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4426 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9149 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2607 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8131 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9261 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6169 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8964 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4867 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6139 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.059 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.327 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9755 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9863 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.401 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.385 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0049 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.063 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.9799 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8253 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.5776 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2183 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7161 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6591 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.311 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6993 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.3463 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2971 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2101 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9013 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0704 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.783 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.1888 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.154 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.722 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.3832 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9475 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1765 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5153 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7095 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.2343 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7282 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9059 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1989 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.7788 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.9512 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5718 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.4504 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.722 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2429 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.2207 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.6069 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8446 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.6415 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.6563 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1406 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.2845 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.9186 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.5433 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.4631 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.8486 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.145 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.7086 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.2978 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.5074 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.511 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5255 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.4929 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.3927 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.2382 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.4545 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.391 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7805 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1819 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.6232 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3392 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9218 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.1184 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.0797 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.8801 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2139 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.5993 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.2743 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4956 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.0365 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.4384 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9572 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5679 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4162 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5446 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.5662 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5622 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -171.2169 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 8.6542 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 9.6989 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -170.43 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8343 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.8922 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2948 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.9788 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8508 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0376 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2751 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8365 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1108 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.861 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.1771 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5732 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0962 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9814 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6553 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2298 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1157 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9774 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9993 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0924 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0717 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9586 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8346 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183763 5.328636 7.763335 2 9 0 -0.089059 7.404444 1.280558 3 9 0 2.988087 10.137063 4.855072 4 8 0 2.691305 5.904016 5.077231 5 1 0 1.741228 5.732902 5.023017 6 7 0 4.833616 6.200561 1.547250 7 7 0 4.813878 8.211978 2.584609 8 7 0 4.680241 7.210779 3.482535 9 7 0 1.873324 7.710289 8.780515 10 7 0 -0.074326 9.164257 15.980663 11 6 0 4.905561 7.554195 1.443687 12 6 0 4.682594 6.023646 2.846390 13 6 0 4.404231 7.493590 4.865641 14 6 0 2.899385 7.296867 5.173623 15 6 0 2.052570 8.086669 4.122557 16 6 0 1.301503 7.383953 3.176865 17 6 0 0.628673 8.092876 2.190182 18 6 0 0.631663 9.491724 2.160089 19 6 0 1.411714 10.164976 3.078563 20 6 0 2.124717 9.476430 4.020529 21 6 0 2.541070 7.826077 6.502736 22 6 0 2.189545 7.101982 7.628074 23 6 0 1.761166 5.487638 9.391389 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207630 6.438968 12.203643 27 6 0 0.858992 6.911608 13.459817 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649888 9.155628 12.546483 30 6 0 0.998924 8.672479 11.295337 31 6 0 0.218188 8.765157 14.928376 32 1 0 5.036832 8.070303 0.502522 33 1 0 4.572713 5.084881 3.368154 34 1 0 1.276769 6.301075 3.148643 35 1 0 -0.018974 9.998650 1.447538 36 1 0 2.549473 8.903364 6.628486 37 1 0 1.601571 4.610551 10.004782 38 1 0 1.435431 5.384349 12.088252 39 1 0 0.806862 6.235370 14.306604 40 1 0 0.431283 10.208913 12.688530 41 1 0 1.057621 9.344144 10.445684 42 1 0 4.701123 8.521987 5.059197 43 1 0 4.975485 6.815766 5.504499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176426 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249250 0.000000 5 H 2.805105 4.488875 4.580338 0.966884 0.000000 6 N 6.813346 5.074760 5.462940 4.139831 4.675737 7 N 6.484626 5.137260 3.492058 4.005642 4.640347 8 N 5.300954 5.256656 3.648340 2.864708 3.632492 9 N 2.608314 7.758469 4.747740 4.200718 4.248095 10 N 9.345343 14.805074 11.580306 11.711649 11.624992 11 C 7.231821 4.999526 4.688866 4.563842 5.112896 12 C 5.559095 5.208368 4.881225 2.992690 3.670676 13 C 4.244306 5.748949 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569379 3.623391 2.369786 2.466447 2.539288 16 C 5.102785 2.351609 3.638758 2.780854 2.515473 17 C 6.412438 1.347773 4.104531 4.169006 3.851261 18 C 7.150992 2.376921 3.637600 5.061965 4.853477 19 C 6.777414 3.620176 2.375230 4.877275 4.851058 20 C 5.587153 4.086730 1.370514 3.768260 3.894361 21 C 2.820282 5.862294 2.873199 2.397698 2.685275 22 C 1.778506 6.750887 4.187950 2.862462 2.976860 23 C 1.689506 8.537158 6.610648 4.432888 4.375298 24 C 2.563044 8.679902 6.070797 4.894353 4.870596 25 C 3.991810 9.922584 7.071687 6.351711 6.303195 26 C 4.679958 11.042070 8.417091 7.298850 7.234960 27 C 6.058937 12.226039 9.432827 8.639465 8.564303 28 C 6.762025 12.402509 9.293102 9.127516 9.053675 29 C 6.314835 11.425137 8.098654 8.398220 8.337184 30 C 5.006013 10.153197 6.897738 7.013800 6.966645 31 C 8.186023 13.718923 10.536883 10.552132 10.470452 32 H 8.268987 5.227186 5.235795 5.578732 6.062946 33 H 5.008404 5.609861 5.499682 2.670510 3.343023 34 H 4.802463 2.563718 4.533797 2.424462 2.012913 35 H 8.157841 2.600518 4.546742 6.106251 5.837719 36 H 3.768329 6.148897 2.204403 3.379733 3.644533 37 H 2.424599 9.315372 7.680122 5.209735 5.108538 38 H 4.389535 11.100050 8.793061 7.141548 7.080435 39 H 6.747769 13.109053 10.455257 9.425617 9.344009 40 H 7.151632 11.759150 8.240477 9.031706 8.972777 41 H 4.958578 9.438053 5.967441 6.582074 6.550856 42 H 4.883335 6.202649 2.363182 3.300526 4.067098 43 H 3.886850 6.621014 3.924604 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016385 0.000000 10 N 15.530447 14.291803 13.513889 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778688 14.317851 13 C 3.587201 2.426314 1.438453 4.666764 12.099269 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233654 3.163196 2.842792 4.676576 12.095435 16 C 4.065942 3.656934 3.396953 5.642196 12.999985 17 C 4.655723 4.205436 4.343210 6.717740 13.849889 18 C 5.372498 4.394187 4.831414 6.967444 13.842468 19 C 5.456274 3.953848 4.424223 6.225017 13.025895 20 C 4.917984 3.300348 3.457357 5.083299 12.164623 21 C 5.696921 4.546020 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454509 7.941873 6.812105 2.307797 7.765635 24 C 8.839937 7.971482 6.990239 1.340223 6.855316 25 C 10.260476 9.271321 8.350314 2.435212 5.386023 26 C 11.258922 10.424702 9.418728 3.711766 4.830786 27 C 12.578254 11.644837 10.688199 4.854134 3.507160 28 C 12.981331 11.834324 11.001143 5.055514 2.592707 29 C 12.133389 10.838276 10.108479 4.215248 3.509722 30 C 10.762920 9.520647 8.759483 2.831027 4.831769 31 C 14.385196 13.183132 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593415 14.046767 34 H 3.902016 4.059658 3.538738 5.836073 13.216807 35 H 6.163039 5.276512 5.830614 7.911381 14.557163 36 H 6.192044 4.685988 4.159570 2.551830 9.716769 37 H 9.192611 8.851450 7.666753 3.343809 7.697793 38 H 11.105251 10.475144 9.376727 4.067293 5.631867 39 H 13.379726 12.544653 11.537545 5.818108 3.486739 40 H 12.632321 11.193039 10.573212 4.857487 3.490714 41 H 10.164761 8.785657 8.133884 2.471364 5.652403 42 H 4.211929 2.496479 2.050748 4.743787 11.937162 43 H 4.007296 3.240569 2.081236 4.599550 11.864485 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949611 3.577945 2.536577 1.563848 0.000000 16 C 4.002764 3.659429 3.534247 2.558877 1.397228 17 C 4.374837 4.598542 4.666054 3.832843 2.400333 18 C 4.746941 5.376673 5.054188 4.363639 2.800792 19 C 4.657893 5.282346 4.391482 3.850778 2.412464 20 C 4.250670 4.454554 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502398 1.474786 2.443725 22 C 6.769629 5.499327 3.562194 2.562457 3.643765 23 C 8.793398 7.187424 5.611776 4.728468 5.882217 24 C 8.968999 7.601939 5.664440 4.784629 5.796374 25 C 10.325297 9.027562 6.983484 6.151692 7.070852 26 C 11.432194 9.990298 8.073212 7.281429 8.290524 27 C 12.695472 11.316061 9.314895 8.542402 9.486296 28 C 12.956326 11.760044 9.599251 8.827943 9.627512 29 C 11.997809 10.961927 8.709351 7.929332 8.606551 30 C 10.656800 9.590123 7.370678 6.555871 7.273384 31 C 14.327411 13.168948 10.972624 10.222519 10.981394 32 H 1.081384 3.131774 4.446300 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309475 3.991363 34 H 4.200633 3.430447 3.761807 2.779393 2.176861 35 H 5.497856 6.313650 6.125643 5.449785 3.886219 36 H 5.852653 5.210300 2.921508 2.195426 2.682085 37 H 9.637102 7.920361 6.525150 5.678091 6.847435 38 H 11.404245 9.816557 8.088806 7.322089 8.434198 39 H 13.564411 12.099695 10.181157 9.429569 10.425637 40 H 12.390044 11.509032 9.184492 8.428842 8.972646 41 H 9.952211 9.050713 6.764704 5.947946 6.523273 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576788 4.725100 5.027802 4.297773 3.009712 22 C 4.547679 5.743594 6.167393 5.539405 4.319328 23 C 6.513648 7.741266 8.342673 7.864565 6.699909 24 C 6.621712 7.747287 8.121184 7.475923 6.343605 25 C 7.931480 8.975594 9.232548 8.522658 7.459072 26 C 9.076592 10.165628 10.513041 9.858594 8.776707 27 C 10.303301 11.333716 11.592779 10.893132 9.863089 28 C 10.520438 11.445946 11.539079 10.756478 9.811716 29 C 9.557886 10.410710 10.391847 9.551999 8.658518 30 C 8.225657 9.131094 9.179259 8.361419 7.405173 31 C 11.881889 12.762525 12.795625 11.991750 11.096030 32 H 4.644983 4.720230 4.916653 4.915803 4.778491 33 H 4.002891 5.098146 6.034199 5.990254 5.069909 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972370 4.903560 4.898034 3.935494 2.703750 37 H 7.375788 8.610522 9.290091 8.880326 7.730572 38 H 9.133957 10.293628 10.774275 10.199484 9.072398 39 H 11.199777 12.259272 12.576660 11.911195 10.864831 40 H 9.960394 10.711297 10.554742 9.659950 8.862195 41 H 7.532433 8.360800 8.297849 7.421160 6.514508 42 H 4.049162 5.000023 5.089766 4.176426 2.937288 43 H 4.386212 5.613420 6.100378 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802846 3.603182 2.550137 1.469543 0.000000 26 C 6.016849 4.726476 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212290 4.262640 2.793318 29 C 6.470793 5.547860 4.964243 3.756012 2.422450 30 C 5.105256 4.163275 3.788040 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818967 9.943873 11.277235 33 H 4.633285 5.281581 6.659308 7.251509 8.701139 34 H 3.895385 4.641111 6.314127 6.649518 8.023118 35 H 6.068684 7.174070 9.307143 9.054999 10.111023 36 H 1.084633 2.091340 4.463434 3.867730 4.921082 37 H 4.846297 3.493090 1.082129 2.235250 2.934689 38 H 6.195359 4.838609 2.718426 2.744051 2.167155 39 H 8.150962 6.874997 5.062522 4.654551 3.407393 40 H 6.956519 6.192958 5.910175 4.626228 3.408165 41 H 4.477944 3.774582 4.059452 2.666473 2.149922 42 H 2.689596 3.863104 6.051324 5.862682 7.054623 43 H 2.818436 3.514676 5.215715 5.410830 6.731278 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419350 13.663396 13.869988 12.863911 11.539158 33 H 9.551084 10.907351 11.468611 10.779669 9.406544 34 H 9.056313 10.337678 10.692767 9.841791 8.489368 35 H 11.396038 12.433644 12.322956 11.150994 9.988693 36 H 6.241487 7.313815 7.305463 6.220511 4.923110 37 H 2.886744 4.217055 5.257671 5.293739 4.304414 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221105 9.376871 9.518494 8.536596 7.253852 43 H 7.695273 8.957778 9.357609 8.589254 7.265964 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889726 4.164132 0.000000 34 H 12.081158 4.926480 3.520023 0.000000 35 H 13.539230 5.492973 6.994103 4.271389 0.000000 36 H 8.622190 6.663961 5.413323 4.527801 5.885473 37 H 6.589103 10.680068 7.286804 7.068946 10.241299 38 H 4.580158 12.426326 9.272127 8.987890 11.688964 39 H 2.670760 14.553773 11.625616 11.168044 13.423854 40 H 2.673341 13.201648 11.413876 10.343862 11.251971 41 H 4.597217 10.785326 8.977116 7.909178 9.085927 42 H 10.842349 4.591296 3.832729 4.506536 6.124045 43 H 10.735057 5.157267 2.778877 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590418 2.228725 0.000000 39 H 8.313145 4.666612 2.457726 0.000000 40 H 6.550979 6.317732 4.964380 4.306771 0.000000 41 H 4.122003 4.785100 4.303575 4.963272 2.484046 42 H 2.690300 7.026049 8.361647 10.291182 8.904155 43 H 3.392189 6.041425 7.610962 9.756604 9.152788 41 42 43 41 H 0.000000 42 H 6.554791 0.000000 43 H 6.793943 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396591 0.0578607 0.0550274 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04262 -24.75629 -24.75400 -19.23852 -14.46684 Alpha occ. eigenvalues -- -14.40878 -14.39768 -14.38347 -14.36617 -10.32667 Alpha occ. eigenvalues -- -10.31594 -10.30074 -10.29481 -10.29381 -10.29178 Alpha occ. eigenvalues -- -10.27914 -10.27868 -10.27614 -10.27460 -10.26801 Alpha occ. eigenvalues -- -10.26191 -10.25853 -10.25367 -10.25150 -10.25032 Alpha occ. eigenvalues -- -10.24766 -10.24249 -10.23002 -10.22290 -10.20279 Alpha occ. eigenvalues -- -8.05779 -6.00406 -6.00037 -5.99831 -1.24270 Alpha occ. eigenvalues -- -1.23454 -1.11192 -1.09619 -1.02452 -0.93863 Alpha occ. eigenvalues -- -0.93370 -0.90955 -0.89085 -0.87082 -0.85852 Alpha occ. eigenvalues -- -0.85630 -0.82734 -0.79499 -0.79332 -0.76679 Alpha occ. eigenvalues -- -0.75792 -0.73841 -0.68953 -0.67888 -0.65247 Alpha occ. eigenvalues -- -0.64967 -0.63376 -0.62608 -0.61923 -0.60875 Alpha occ. eigenvalues -- -0.59525 -0.58426 -0.56655 -0.56099 -0.54768 Alpha occ. eigenvalues -- -0.53996 -0.53082 -0.51834 -0.51101 -0.50843 Alpha occ. eigenvalues -- -0.49401 -0.48359 -0.47671 -0.47362 -0.46933 Alpha occ. eigenvalues -- -0.46722 -0.45766 -0.45469 -0.44842 -0.44582 Alpha occ. eigenvalues -- -0.43827 -0.43618 -0.43102 -0.42666 -0.42438 Alpha occ. eigenvalues -- -0.41940 -0.40039 -0.39868 -0.38588 -0.38505 Alpha occ. eigenvalues -- -0.38206 -0.37718 -0.37132 -0.35972 -0.35236 Alpha occ. eigenvalues -- -0.34416 -0.33650 -0.33491 -0.32575 -0.32075 Alpha occ. eigenvalues -- -0.30408 -0.29315 -0.29133 -0.27909 -0.26995 Alpha occ. eigenvalues -- -0.26611 -0.24351 -0.19436 Alpha virt. eigenvalues -- -0.15890 -0.07808 -0.03001 -0.01939 -0.00329 Alpha virt. eigenvalues -- 0.00343 0.00757 0.01080 0.02724 0.03215 Alpha virt. eigenvalues -- 0.05246 0.06341 0.08322 0.09643 0.10148 Alpha virt. eigenvalues -- 0.10653 0.11674 0.12498 0.13711 0.14096 Alpha virt. eigenvalues -- 0.14787 0.15141 0.15616 0.16320 0.16804 Alpha virt. eigenvalues -- 0.17143 0.17475 0.17627 0.18321 0.19064 Alpha virt. eigenvalues -- 0.19672 0.20170 0.20606 0.21863 0.22164 Alpha virt. eigenvalues -- 0.23052 0.23747 0.24724 0.25496 0.26677 Alpha virt. eigenvalues -- 0.27097 0.28433 0.29203 0.29865 0.30511 Alpha virt. eigenvalues -- 0.32073 0.32592 0.34020 0.34638 0.35135 Alpha virt. eigenvalues -- 0.35975 0.36960 0.38314 0.39766 0.40065 Alpha virt. eigenvalues -- 0.41048 0.43251 0.44298 0.45073 0.46465 Alpha virt. eigenvalues -- 0.47392 0.48418 0.49238 0.49484 0.49946 Alpha virt. eigenvalues -- 0.50441 0.51238 0.52243 0.52928 0.53128 Alpha virt. eigenvalues -- 0.53576 0.53814 0.54540 0.54775 0.55615 Alpha virt. eigenvalues -- 0.55900 0.56378 0.57008 0.57491 0.57683 Alpha virt. eigenvalues -- 0.58529 0.59083 0.59351 0.59651 0.59973 Alpha virt. eigenvalues -- 0.61000 0.61304 0.61934 0.62233 0.62528 Alpha virt. eigenvalues -- 0.63812 0.64210 0.64962 0.65636 0.66162 Alpha virt. eigenvalues -- 0.66398 0.66717 0.66857 0.67317 0.68130 Alpha virt. eigenvalues -- 0.70290 0.70346 0.70983 0.71293 0.72312 Alpha virt. eigenvalues -- 0.72419 0.72670 0.73628 0.74764 0.75831 Alpha virt. eigenvalues -- 0.76542 0.76901 0.77316 0.77540 0.78386 Alpha virt. eigenvalues -- 0.78693 0.78913 0.79746 0.80047 0.80735 Alpha virt. eigenvalues -- 0.82122 0.82343 0.83046 0.83318 0.83863 Alpha virt. eigenvalues -- 0.84114 0.84741 0.85549 0.86255 0.86464 Alpha virt. eigenvalues -- 0.86788 0.87570 0.88146 0.88325 0.88863 Alpha virt. eigenvalues -- 0.89865 0.90009 0.90532 0.91488 0.92412 Alpha virt. eigenvalues -- 0.92657 0.93624 0.94362 0.95060 0.96124 Alpha virt. eigenvalues -- 0.97659 0.98605 0.98793 1.00191 1.01266 Alpha virt. eigenvalues -- 1.01857 1.02540 1.04097 1.05246 1.06215 Alpha virt. eigenvalues -- 1.07212 1.09900 1.10331 1.10938 1.12642 Alpha virt. eigenvalues -- 1.13307 1.15163 1.16151 1.16469 1.17985 Alpha virt. eigenvalues -- 1.19202 1.21185 1.21312 1.22286 1.22492 Alpha virt. eigenvalues -- 1.22981 1.24089 1.24831 1.25294 1.26930 Alpha virt. eigenvalues -- 1.27179 1.29192 1.29751 1.30281 1.31435 Alpha virt. eigenvalues -- 1.31706 1.33022 1.34836 1.35235 1.35411 Alpha virt. eigenvalues -- 1.36101 1.36504 1.37044 1.37618 1.38323 Alpha virt. eigenvalues -- 1.38900 1.40058 1.40972 1.41983 1.42817 Alpha virt. eigenvalues -- 1.43530 1.43893 1.45629 1.46727 1.46971 Alpha virt. eigenvalues -- 1.47442 1.48599 1.49655 1.49702 1.50312 Alpha virt. eigenvalues -- 1.51570 1.52011 1.53336 1.53818 1.56475 Alpha virt. eigenvalues -- 1.57833 1.58938 1.61688 1.62740 1.63916 Alpha virt. eigenvalues -- 1.66262 1.66557 1.68373 1.70049 1.71705 Alpha virt. eigenvalues -- 1.72451 1.74361 1.75694 1.76119 1.76995 Alpha virt. eigenvalues -- 1.77484 1.78039 1.79050 1.79624 1.80534 Alpha virt. eigenvalues -- 1.81534 1.81980 1.82987 1.83544 1.84578 Alpha virt. eigenvalues -- 1.85128 1.87040 1.87847 1.88321 1.88551 Alpha virt. eigenvalues -- 1.89324 1.90792 1.91195 1.91719 1.91903 Alpha virt. eigenvalues -- 1.92758 1.92860 1.94678 1.95439 1.95737 Alpha virt. eigenvalues -- 1.95893 1.96649 1.97071 1.98131 1.99421 Alpha virt. eigenvalues -- 2.00020 2.00987 2.02153 2.02658 2.03061 Alpha virt. eigenvalues -- 2.04498 2.05494 2.05673 2.06289 2.06868 Alpha virt. eigenvalues -- 2.08212 2.09149 2.10117 2.10594 2.10837 Alpha virt. eigenvalues -- 2.12588 2.13520 2.14745 2.16230 2.16994 Alpha virt. eigenvalues -- 2.19032 2.19998 2.21766 2.22584 2.24244 Alpha virt. eigenvalues -- 2.24467 2.25465 2.26337 2.27332 2.27664 Alpha virt. eigenvalues -- 2.28430 2.30289 2.30591 2.30756 2.31543 Alpha virt. eigenvalues -- 2.32103 2.32817 2.34565 2.35911 2.36783 Alpha virt. eigenvalues -- 2.37560 2.38678 2.38755 2.39317 2.40014 Alpha virt. eigenvalues -- 2.41662 2.42655 2.43585 2.43956 2.44850 Alpha virt. eigenvalues -- 2.46994 2.47196 2.48079 2.49135 2.49617 Alpha virt. eigenvalues -- 2.50130 2.51083 2.51631 2.52753 2.52794 Alpha virt. eigenvalues -- 2.54479 2.55422 2.56800 2.58075 2.59570 Alpha virt. eigenvalues -- 2.59808 2.60621 2.61387 2.62671 2.63511 Alpha virt. eigenvalues -- 2.63699 2.63911 2.64308 2.65428 2.66292 Alpha virt. eigenvalues -- 2.67427 2.67718 2.69613 2.70429 2.70822 Alpha virt. eigenvalues -- 2.71930 2.74273 2.76488 2.76920 2.78271 Alpha virt. eigenvalues -- 2.80268 2.82072 2.82392 2.82916 2.83183 Alpha virt. eigenvalues -- 2.84718 2.87442 2.88940 2.90639 2.93764 Alpha virt. eigenvalues -- 2.95277 2.96164 2.97381 2.98735 3.04360 Alpha virt. eigenvalues -- 3.04589 3.06827 3.07345 3.09128 3.12848 Alpha virt. eigenvalues -- 3.14692 3.16453 3.18460 3.18929 3.21349 Alpha virt. eigenvalues -- 3.25019 3.26391 3.30373 3.33091 3.35738 Alpha virt. eigenvalues -- 3.38729 3.41143 3.41957 3.43986 3.44740 Alpha virt. eigenvalues -- 3.48924 3.51406 3.51791 3.57562 3.67757 Alpha virt. eigenvalues -- 3.81741 3.83472 3.94854 4.04107 4.05101 Alpha virt. eigenvalues -- 4.05972 4.10542 4.12301 4.13178 4.15282 Alpha virt. eigenvalues -- 4.16012 4.17840 4.18848 4.23105 4.25970 Alpha virt. eigenvalues -- 4.29215 4.33636 4.34567 4.40077 4.42188 Alpha virt. eigenvalues -- 4.42738 4.43685 4.47904 4.53102 4.62738 Alpha virt. eigenvalues -- 4.65820 4.71296 4.79251 4.90621 5.22696 Alpha virt. eigenvalues -- 5.51073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.229152 -0.000000 -0.000003 0.022764 -0.000987 0.000000 2 F -0.000000 9.104830 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.144387 0.000009 0.000001 -0.000000 4 O 0.022764 0.000000 0.000009 8.207003 0.288956 -0.000064 5 H -0.000987 0.000000 0.000001 0.288956 0.378158 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000005 6.771256 7 N -0.000000 0.000000 -0.000037 0.000156 0.000003 -0.067219 8 N -0.000027 0.000000 -0.000496 -0.002847 -0.000176 -0.076489 9 N -0.073577 -0.000000 -0.000006 0.000239 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000016 -0.000003 0.000002 0.447379 12 C 0.000005 -0.000000 -0.000013 0.002858 -0.000372 0.504251 13 C -0.000076 0.000000 -0.002074 -0.067894 0.008396 0.005788 14 C -0.002082 -0.000020 -0.002568 0.195174 -0.025137 -0.000073 15 C 0.000853 0.004317 -0.062257 -0.035804 -0.005049 -0.000212 16 C -0.000024 -0.041221 0.002082 -0.003978 0.003737 -0.000510 17 C -0.000008 0.274024 0.000106 0.000923 0.000000 -0.000077 18 C 0.000001 -0.042233 0.001908 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004032 -0.038989 -0.000084 0.000012 0.000004 20 C -0.000065 0.000043 0.243323 0.002554 0.000409 0.000030 21 C -0.073587 0.000000 -0.002549 -0.055329 -0.003787 -0.000002 22 C 0.264749 0.000000 0.000854 -0.007560 0.001240 0.000000 23 C 0.307484 0.000000 0.000000 0.000619 -0.000144 0.000000 24 C -0.072459 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001950 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000140 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000132 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041322 33 H 0.000030 0.000000 0.000000 0.005147 -0.000197 -0.029565 34 H -0.000053 -0.000895 -0.000015 0.008020 0.000670 0.000063 35 H -0.000000 0.000181 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004167 -0.000000 0.018830 0.002622 -0.000029 -0.000000 37 H -0.027329 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000004 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 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-0.006984 -0.010057 -0.000166 -0.000158 -0.011070 0.000000 25 C -0.004559 -0.035415 0.002589 0.002730 -0.038642 0.000000 26 C 0.002327 0.373694 -0.027492 0.000460 0.004235 0.000000 27 C 0.000070 -0.029738 0.379834 0.003786 0.000442 -0.000000 28 C 0.000001 0.003301 -0.037964 -0.038885 0.003387 0.000000 29 C 0.000001 0.000501 0.003707 0.380513 -0.032246 -0.000000 30 C -0.000164 0.004205 0.000524 -0.027481 0.377952 -0.000000 31 C 0.000000 -0.000197 -0.005202 -0.005352 -0.000176 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 -0.000090 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 0.000427 37 H 0.442146 0.002362 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002362 0.529275 -0.004069 0.000014 -0.000125 0.000000 39 H -0.000002 -0.004069 0.510140 -0.000124 0.000014 0.000000 40 H 0.000000 0.000014 -0.000124 0.510149 -0.003941 0.000000 41 H -0.000008 -0.000125 0.000014 -0.003941 0.509678 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485428 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017050 43 1 S 0.000993 2 F -0.000000 3 F 0.000143 4 O -0.001521 5 H -0.000279 6 N 0.000081 7 N 0.002575 8 N -0.035673 9 N -0.000021 10 N 0.000000 11 C -0.000235 12 C -0.000774 13 C 0.385300 14 C -0.039600 15 C 0.005892 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000000 20 C 0.000020 21 C -0.002155 22 C 0.001081 23 C -0.000002 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 0.001011 34 H -0.000009 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017050 43 H 0.505495 Mulliken charges: 1 1 S 0.417775 2 F -0.303057 3 F -0.314594 4 O -0.564832 5 H 0.354791 6 N -0.513147 7 N -0.281046 8 N -0.297988 9 N -0.496785 10 N -0.523066 11 C 0.189326 12 C 0.281772 13 C -0.072555 14 C 0.145244 15 C -0.012384 16 C -0.230133 17 C 0.350103 18 C -0.231125 19 C -0.172740 20 C 0.309006 21 C -0.076371 22 C 0.048162 23 C -0.355957 24 C 0.288009 25 C 0.054666 26 C -0.151591 27 C -0.114223 28 C 0.047754 29 C -0.108425 30 C -0.133958 31 C 0.283836 32 H 0.164235 33 H 0.186860 34 H 0.156984 35 H 0.151909 36 H 0.214319 37 H 0.224610 38 H 0.161923 39 H 0.177667 40 H 0.177772 41 H 0.175118 42 H 0.197513 43 H 0.194621 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.417775 2 F -0.303057 3 F -0.314594 4 O -0.210041 6 N -0.513147 7 N -0.281046 8 N -0.297988 9 N -0.496785 10 N -0.523066 11 C 0.353561 12 C 0.468632 13 C 0.319579 14 C 0.145244 15 C -0.012384 16 C -0.073149 17 C 0.350103 18 C -0.079216 19 C -0.172740 20 C 0.309006 21 C 0.137947 22 C 0.048162 23 C -0.131346 24 C 0.288009 25 C 0.054666 26 C 0.010332 27 C 0.063445 28 C 0.047754 29 C 0.069347 30 C 0.041160 31 C 0.283836 Electronic spatial extent (au): = 101917.3696 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2581 Y= -9.1032 Z= 6.1393 Tot= 10.9830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.5677 YY= -311.0191 ZZ= -181.8937 XY= -11.1775 XZ= 37.0851 YZ= -36.1103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.2592 YY= -86.1923 ZZ= 42.9331 XY= -11.1775 XZ= 37.0851 YZ= -36.1103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.1404 YYY= -5586.6929 ZZZ= -5116.1994 XYY= -565.7456 XXY= -1398.9054 XXZ= -1153.6791 XZZ= 56.7602 YZZ= -2287.5682 YYZ= -2020.5601 XYZ= 175.0231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7439.2677 YYYY= -80144.0401 ZZZZ= -109546.7243 XXXY= -8363.8029 XXXZ= -5473.6939 YYYX= -10664.8472 YYYZ= -37619.6987 ZZZX= -1000.0573 ZZZY= -51143.3377 XXYY= -12419.0644 XXZZ= -12452.4667 YYZZ= -35372.6092 XXYZ= -9043.2636 YYXZ= -1223.0237 ZZXY= -192.9650 N-N= 2.815584993258D+03 E-N=-9.736299872468D+03 KE= 1.741028674651D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\03-Apr-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,2.183 7631951,5.3286361136,7.7633350318\F,-0.0890591053,7.4044442115,1.28055 83776\F,2.9880869266,10.1370631858,4.8550723655\O,2.6913048482,5.90401 59453,5.0772305429\H,1.7412283709,5.7329016272,5.0230165318\N,4.833615 8316,6.2005607876,1.5472500856\N,4.8138776163,8.2119775543,2.584608522 1\N,4.6802409925,7.2107785458,3.4825349085\N,1.8733240565,7.7102893551 ,8.7805154485\N,-0.0743264336,9.1642567646,15.9806628135\C,4.905560846 8,7.5541945168,1.4436872816\C,4.6825935968,6.0236459487,2.8463899167\C ,4.4042308029,7.4935896573,4.8656409646\C,2.8993852019,7.2968670973,5. 1736227088\C,2.0525701373,8.0866693147,4.1225573587\C,1.3015032878,7.3 839530017,3.1768651911\C,0.6286731273,8.092875617,2.1901817733\C,0.631 6634337,9.4917240549,2.1600887161\C,1.4117138494,10.164976161,3.078562 946\C,2.124716595,9.4764301817,4.0205286277\C,2.5410701232,7.826077429 8,6.5027358594\C,2.1895453723,7.1019816097,7.6280742109\C,1.7611658505 ,5.4876379053,9.3913894337\C,1.6423596815,6.8327200933,9.76678403\C,1. 2787088895,7.3107588241,11.1079746852\C,1.2076300083,6.438968298,12.20 36427539\C,0.8589917073,6.9116080597,13.459816592\C,0.5776719734,8.273 7828815,13.6345841143\C,0.649888296,9.1556275625,12.5464834043\C,0.998 92355,8.6724791343,11.2953370533\C,0.218187896,8.7651565492,14.9283757 755\H,5.0368322097,8.070303158,0.5025222312\H,4.5727130037,5.084881461 4,3.3681538412\H,1.2767685992,6.3010749342,3.1486434366\H,-0.018974267 9,9.9986495394,1.4475377804\H,2.5494727686,8.9033635519,6.6284857727\H ,1.6015712616,4.6105509661,10.0047820296\H,1.4354312779,5.3843487141,1 2.0882524746\H,0.8068617344,6.2353695318,14.3066037605\H,0.4312825652, 10.2089133037,12.6885298648\H,1.0576213689,9.3441444199,10.4456837984\ H,4.7011231673,8.5219873931,5.0591969166\H,4.9754847856,6.8157660371,5 .5044990688\\Version=ES64L-G16RevA.03\HF=-1753.5853248\RMSD=2.507e-09\ RMSF=4.951e-07\Dipole=0.1015373,-3.5814712,2.4154032\Quadrupole=32.162 1263,-64.0818593,31.919733,-8.3102112,27.571833,-26.8470983\PG=C01 [X( C21H13F2N5O1S1)]\\@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 6 hours 36 minutes 11.7 seconds. Elapsed time: 0 days 1 hours 39 minutes 59.1 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 07:56:39 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-101782.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1837631951,5.3286361136,7.7633350318 F,0,-0.0890591053,7.4044442115,1.2805583776 F,0,2.9880869266,10.1370631858,4.8550723655 O,0,2.6913048482,5.9040159453,5.0772305429 H,0,1.7412283709,5.7329016272,5.0230165318 N,0,4.8336158316,6.2005607876,1.5472500856 N,0,4.8138776163,8.2119775543,2.5846085221 N,0,4.6802409925,7.2107785458,3.4825349085 N,0,1.8733240565,7.7102893551,8.7805154485 N,0,-0.0743264336,9.1642567646,15.9806628135 C,0,4.9055608468,7.5541945168,1.4436872816 C,0,4.6825935968,6.0236459487,2.8463899167 C,0,4.4042308029,7.4935896573,4.8656409646 C,0,2.8993852019,7.2968670973,5.1736227088 C,0,2.0525701373,8.0866693147,4.1225573587 C,0,1.3015032878,7.3839530017,3.1768651911 C,0,0.6286731273,8.092875617,2.1901817733 C,0,0.6316634337,9.4917240549,2.1600887161 C,0,1.4117138494,10.164976161,3.078562946 C,0,2.124716595,9.4764301817,4.0205286277 C,0,2.5410701232,7.8260774298,6.5027358594 C,0,2.1895453723,7.1019816097,7.6280742109 C,0,1.7611658505,5.4876379053,9.3913894337 C,0,1.6423596815,6.8327200933,9.76678403 C,0,1.2787088895,7.3107588241,11.1079746852 C,0,1.2076300083,6.438968298,12.2036427539 C,0,0.8589917073,6.9116080597,13.459816592 C,0,0.5776719734,8.2737828815,13.6345841143 C,0,0.649888296,9.1556275625,12.5464834043 C,0,0.99892355,8.6724791343,11.2953370533 C,0,0.218187896,8.7651565492,14.9283757755 H,0,5.0368322097,8.070303158,0.5025222312 H,0,4.5727130037,5.0848814614,3.3681538412 H,0,1.2767685992,6.3010749342,3.1486434366 H,0,-0.0189742679,9.9986495394,1.4475377804 H,0,2.5494727686,8.9033635519,6.6284857727 H,0,1.6015712616,4.6105509661,10.0047820296 H,0,1.4354312779,5.3843487141,12.0882524746 H,0,0.8068617344,6.2353695318,14.3066037605 H,0,0.4312825652,10.2089133037,12.6885298648 H,0,1.0576213689,9.3441444199,10.4456837984 H,0,4.7011231673,8.5219873931,5.0591969166 H,0,4.9754847856,6.8157660371,5.5044990688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7785 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6895 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3478 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3705 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9669 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4116 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3198 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3201 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3468 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4385 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.341 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3402 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1628 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5486 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5638 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4748 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3972 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3954 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3888 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3992 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3803 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.09 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3674 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3836 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0846 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4015 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0821 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4695 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4027 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3867 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0851 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4019 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0849 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4024 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3859 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0851 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.869 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.8625 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3867 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2363 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.8149 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.8076 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.8866 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.089 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2524 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2253 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5203 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3027 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1512 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5461 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.6533 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7342 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8709 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4839 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.2375 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.862 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7741 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.8769 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.3212 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.1702 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.7001 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.0332 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4705 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.6114 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.6344 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.983 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.1768 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.7233 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4731 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.8212 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.6397 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.3285 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.5391 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.058 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.4937 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.9139 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.3467 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.6637 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.3691 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3233 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.3075 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7179 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.769 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.4341 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.6927 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.453 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8465 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.6268 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.0838 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2837 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5688 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1466 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2845 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5812 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7046 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7103 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6421 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4426 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9149 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2607 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8131 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9261 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6169 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8964 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4867 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6139 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.059 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.327 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9755 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9863 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.401 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.385 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.0049 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.063 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.9799 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.8253 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.5776 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2183 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7161 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6591 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.311 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.6993 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.3463 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2971 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.2101 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9013 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.0704 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.783 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.1888 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.154 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.722 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.3832 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.9475 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1765 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.5153 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7095 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.2343 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.7282 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9059 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1989 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.7788 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -168.9512 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.5718 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.4504 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.722 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2429 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.2207 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.6069 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8446 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.6415 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.6563 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.1406 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.2845 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.9186 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.5433 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.4631 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.8486 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.145 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.7086 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.2978 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.5074 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.511 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.5255 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.4929 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.3927 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.2382 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.4545 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.391 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7805 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.1819 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.6232 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.3392 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.9218 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.1184 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.0797 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.8801 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.2139 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.5993 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.2743 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.4956 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.0365 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.4384 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9572 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.5679 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.4162 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.5446 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.5662 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5622 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -171.2169 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 8.6542 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 9.6989 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -170.43 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8343 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.8922 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.2948 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -178.9788 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8508 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0376 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.2751 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8365 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.1108 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.861 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.1771 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.5732 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0962 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9814 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.6553 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.2298 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.1157 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9774 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9993 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0924 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0717 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9586 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8346 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0523 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 2.183763 5.328636 7.763335 2 9 0 -0.089059 7.404444 1.280558 3 9 0 2.988087 10.137063 4.855072 4 8 0 2.691305 5.904016 5.077231 5 1 0 1.741228 5.732902 5.023017 6 7 0 4.833616 6.200561 1.547250 7 7 0 4.813878 8.211978 2.584609 8 7 0 4.680241 7.210779 3.482535 9 7 0 1.873324 7.710289 8.780515 10 7 0 -0.074326 9.164257 15.980663 11 6 0 4.905561 7.554195 1.443687 12 6 0 4.682594 6.023646 2.846390 13 6 0 4.404231 7.493590 4.865641 14 6 0 2.899385 7.296867 5.173623 15 6 0 2.052570 8.086669 4.122557 16 6 0 1.301503 7.383953 3.176865 17 6 0 0.628673 8.092876 2.190182 18 6 0 0.631663 9.491724 2.160089 19 6 0 1.411714 10.164976 3.078563 20 6 0 2.124717 9.476430 4.020529 21 6 0 2.541070 7.826077 6.502736 22 6 0 2.189545 7.101982 7.628074 23 6 0 1.761166 5.487638 9.391389 24 6 0 1.642360 6.832720 9.766784 25 6 0 1.278709 7.310759 11.107975 26 6 0 1.207630 6.438968 12.203643 27 6 0 0.858992 6.911608 13.459817 28 6 0 0.577672 8.273783 13.634584 29 6 0 0.649888 9.155628 12.546483 30 6 0 0.998924 8.672479 11.295337 31 6 0 0.218188 8.765157 14.928376 32 1 0 5.036832 8.070303 0.502522 33 1 0 4.572713 5.084881 3.368154 34 1 0 1.276769 6.301075 3.148643 35 1 0 -0.018974 9.998650 1.447538 36 1 0 2.549473 8.903364 6.628486 37 1 0 1.601571 4.610551 10.004782 38 1 0 1.435431 5.384349 12.088252 39 1 0 0.806862 6.235370 14.306604 40 1 0 0.431283 10.208913 12.688530 41 1 0 1.057621 9.344144 10.445684 42 1 0 4.701123 8.521987 5.059197 43 1 0 4.975485 6.815766 5.504499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176426 0.000000 3 F 5.676786 5.450980 0.000000 4 O 2.793531 4.939274 4.249250 0.000000 5 H 2.805105 4.488875 4.580338 0.966884 0.000000 6 N 6.813346 5.074760 5.462940 4.139831 4.675737 7 N 6.484626 5.137260 3.492058 4.005642 4.640347 8 N 5.300954 5.256656 3.648340 2.864708 3.632492 9 N 2.608314 7.758469 4.747740 4.200718 4.248095 10 N 9.345343 14.805074 11.580306 11.711649 11.624992 11 C 7.231821 4.999526 4.688866 4.563842 5.112896 12 C 5.559095 5.208368 4.881225 2.992690 3.670676 13 C 4.244306 5.748949 2.998921 2.346408 3.196306 14 C 3.330564 4.909004 2.859380 1.411603 1.951921 15 C 4.569379 3.623391 2.369786 2.466447 2.539288 16 C 5.102785 2.351609 3.638758 2.780854 2.515473 17 C 6.412438 1.347773 4.104531 4.169006 3.851261 18 C 7.150992 2.376921 3.637600 5.061965 4.853477 19 C 6.777414 3.620176 2.375230 4.877275 4.851058 20 C 5.587153 4.086730 1.370514 3.768260 3.894361 21 C 2.820282 5.862294 2.873199 2.397698 2.685275 22 C 1.778506 6.750887 4.187950 2.862462 2.976860 23 C 1.689506 8.537158 6.610648 4.432888 4.375298 24 C 2.563044 8.679902 6.070797 4.894353 4.870596 25 C 3.991810 9.922584 7.071687 6.351711 6.303195 26 C 4.679958 11.042070 8.417091 7.298850 7.234960 27 C 6.058937 12.226039 9.432827 8.639465 8.564303 28 C 6.762025 12.402509 9.293102 9.127516 9.053675 29 C 6.314835 11.425137 8.098654 8.398220 8.337184 30 C 5.006013 10.153197 6.897738 7.013800 6.966645 31 C 8.186023 13.718923 10.536883 10.552132 10.470452 32 H 8.268987 5.227186 5.235795 5.578732 6.062946 33 H 5.008404 5.609861 5.499682 2.670510 3.343023 34 H 4.802463 2.563718 4.533797 2.424462 2.012913 35 H 8.157841 2.600518 4.546742 6.106251 5.837719 36 H 3.768329 6.148897 2.204403 3.379733 3.644533 37 H 2.424599 9.315372 7.680122 5.209735 5.108538 38 H 4.389535 11.100050 8.793061 7.141548 7.080435 39 H 6.747769 13.109053 10.455257 9.425617 9.344009 40 H 7.151632 11.759150 8.240477 9.031706 8.972777 41 H 4.958578 9.438053 5.967441 6.582074 6.550856 42 H 4.883335 6.202649 2.363182 3.300526 4.067098 43 H 3.886850 6.621014 3.924604 2.496262 3.444537 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 2.188468 1.351492 0.000000 9 N 7.960071 6.876613 6.016385 0.000000 10 N 15.530447 14.291803 13.513889 7.599308 0.000000 11 C 1.359495 1.320146 2.079808 7.940269 15.450412 12 C 1.319800 2.207841 1.346837 6.778688 14.317851 13 C 3.587201 2.426314 1.438453 4.666764 12.099269 14 C 4.253671 3.347492 2.457364 3.772717 11.363196 15 C 4.233654 3.163196 2.842792 4.676576 12.095435 16 C 4.065942 3.656934 3.396953 5.642196 12.999985 17 C 4.655723 4.205436 4.343210 6.717740 13.849889 18 C 5.372498 4.394187 4.831414 6.967444 13.842468 19 C 5.456274 3.953848 4.424223 6.225017 13.025895 20 C 4.917984 3.300348 3.457357 5.083299 12.164623 21 C 5.696921 4.546020 3.751834 2.376462 9.922808 22 C 6.691793 5.792733 4.837447 1.340953 8.896282 23 C 8.454509 7.941873 6.812105 2.307797 7.765635 24 C 8.839937 7.971482 6.990239 1.340223 6.855316 25 C 10.260476 9.271321 8.350314 2.435212 5.386023 26 C 11.258922 10.424702 9.418728 3.711766 4.830786 27 C 12.578254 11.644837 10.688199 4.854134 3.507160 28 C 12.981331 11.834324 11.001143 5.055514 2.592707 29 C 12.133389 10.838276 10.108479 4.215248 3.509722 30 C 10.762920 9.520647 8.759483 2.831027 4.831769 31 C 14.385196 13.183132 12.382782 6.453558 1.162821 32 H 2.151439 2.098777 3.121925 8.869192 16.336876 33 H 2.151395 3.232775 2.131686 6.593415 14.046767 34 H 3.902016 4.059658 3.538738 5.836073 13.216807 35 H 6.163039 5.276512 5.830614 7.911381 14.557163 36 H 6.192044 4.685988 4.159570 2.551830 9.716769 37 H 9.192611 8.851450 7.666753 3.343809 7.697793 38 H 11.105251 10.475144 9.376727 4.067293 5.631867 39 H 13.379726 12.544653 11.537545 5.818108 3.486739 40 H 12.632321 11.193039 10.573212 4.857487 3.490714 41 H 10.164761 8.785657 8.133884 2.471364 5.652403 42 H 4.211929 2.496479 2.050748 4.743787 11.937162 43 H 4.007296 3.240569 2.081236 4.599550 11.864485 11 12 13 14 15 11 C 0.000000 12 C 2.088030 0.000000 13 C 3.459013 2.513085 0.000000 14 C 4.243039 3.196394 1.548584 0.000000 15 C 3.949611 3.577945 2.536577 1.563848 0.000000 16 C 4.002764 3.659429 3.534247 2.558877 1.397228 17 C 4.374837 4.598542 4.666054 3.832843 2.400333 18 C 4.746941 5.376673 5.054188 4.363639 2.800792 19 C 4.657893 5.282346 4.391482 3.850778 2.412464 20 C 4.250670 4.454554 3.137205 2.584615 1.395367 21 C 5.590949 4.604753 2.502398 1.474786 2.443725 22 C 6.769629 5.499327 3.562194 2.562457 3.643765 23 C 8.793398 7.187424 5.611776 4.728468 5.882217 24 C 8.968999 7.601939 5.664440 4.784629 5.796374 25 C 10.325297 9.027562 6.983484 6.151692 7.070852 26 C 11.432194 9.990298 8.073212 7.281429 8.290524 27 C 12.695472 11.316061 9.314895 8.542402 9.486296 28 C 12.956326 11.760044 9.599251 8.827943 9.627512 29 C 11.997809 10.961927 8.709351 7.929332 8.606551 30 C 10.656800 9.590123 7.370678 6.555871 7.273384 31 C 14.327411 13.168948 10.972624 10.222519 10.981394 32 H 1.081384 3.131774 4.446300 5.194811 4.691561 33 H 3.148312 1.079625 2.841255 3.309475 3.991363 34 H 4.200633 3.430447 3.761807 2.779393 2.176861 35 H 5.497856 6.313650 6.125643 5.449785 3.886219 36 H 5.852653 5.210300 2.921508 2.195426 2.682085 37 H 9.637102 7.920361 6.525150 5.678091 6.847435 38 H 11.404245 9.816557 8.088806 7.322089 8.434198 39 H 13.564411 12.099695 10.181157 9.429569 10.425637 40 H 12.390044 11.509032 9.184492 8.428842 8.972646 41 H 9.952211 9.050713 6.764704 5.947946 6.523273 42 H 3.748377 3.337449 1.087755 2.181805 2.842821 43 H 4.127997 2.789047 1.092664 2.156647 3.473959 16 17 18 19 20 16 C 0.000000 17 C 1.388818 0.000000 18 C 2.434177 1.399175 0.000000 19 C 2.784942 2.386624 1.380341 0.000000 20 C 2.401647 2.739076 2.385514 1.367395 0.000000 21 C 3.576788 4.725100 5.027802 4.297773 3.009712 22 C 4.547679 5.743594 6.167393 5.539405 4.319328 23 C 6.513648 7.741266 8.342673 7.864565 6.699909 24 C 6.621712 7.747287 8.121184 7.475923 6.343605 25 C 7.931480 8.975594 9.232548 8.522658 7.459072 26 C 9.076592 10.165628 10.513041 9.858594 8.776707 27 C 10.303301 11.333716 11.592779 10.893132 9.863089 28 C 10.520438 11.445946 11.539079 10.756478 9.811716 29 C 9.557886 10.410710 10.391847 9.551999 8.658518 30 C 8.225657 9.131094 9.179259 8.361419 7.405173 31 C 11.881889 12.762525 12.795625 11.991750 11.096030 32 H 4.644983 4.720230 4.916653 4.915803 4.778491 33 H 4.002891 5.098146 6.034199 5.990254 5.069909 34 H 1.083528 2.132892 3.402006 3.866892 3.400306 35 H 3.401598 2.145447 1.089969 2.175954 3.389455 36 H 3.972370 4.903560 4.898034 3.935494 2.703750 37 H 7.375788 8.610522 9.290091 8.880326 7.730572 38 H 9.133957 10.293628 10.774275 10.199484 9.072398 39 H 11.199777 12.259272 12.576660 11.911195 10.864831 40 H 9.960394 10.711297 10.554742 9.659950 8.862195 41 H 7.532433 8.360800 8.297849 7.421160 6.514508 42 H 4.049162 5.000023 5.089766 4.176426 2.937288 43 H 4.386212 5.613420 6.100378 5.459198 4.172311 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 3.797482 2.428764 0.000000 24 C 3.528236 2.223959 1.401528 0.000000 25 C 4.802846 3.603182 2.550137 1.469543 0.000000 26 C 6.016849 4.726476 3.019967 2.506454 1.401984 27 C 7.215720 5.984633 4.403829 3.776027 2.422116 28 C 7.410711 6.328461 5.212290 4.262640 2.793318 29 C 6.470793 5.547860 4.964243 3.756012 2.422450 30 C 5.105256 4.163275 3.788040 2.476933 1.402735 31 C 8.790282 7.742532 6.616731 5.692504 4.223203 32 H 6.503156 7.734221 9.818967 9.943873 11.277235 33 H 4.633285 5.281581 6.659308 7.251509 8.701139 34 H 3.895385 4.641111 6.314127 6.649518 8.023118 35 H 6.068684 7.174070 9.307143 9.054999 10.111023 36 H 1.084633 2.091340 4.463434 3.867730 4.921082 37 H 4.846297 3.493090 1.082129 2.235250 2.934689 38 H 6.195359 4.838609 2.718426 2.744051 2.167155 39 H 8.150962 6.874997 5.062522 4.654551 3.407393 40 H 6.956519 6.192958 5.910175 4.626228 3.408165 41 H 4.477944 3.774582 4.059452 2.666473 2.149922 42 H 2.689596 3.863104 6.051324 5.862682 7.054623 43 H 2.818436 3.514676 5.215715 5.410830 6.731278 26 27 28 29 30 26 C 0.000000 27 C 1.386690 0.000000 28 C 2.410598 1.401858 0.000000 29 C 2.794433 2.431774 1.402437 0.000000 30 C 2.420155 2.793782 2.410081 1.385866 0.000000 31 C 3.716762 2.450089 1.429886 2.451988 3.717137 32 H 12.419350 13.663396 13.869988 12.863911 11.539158 33 H 9.551084 10.907351 11.468611 10.779669 9.406544 34 H 9.056313 10.337678 10.692767 9.841791 8.489368 35 H 11.396038 12.433644 12.322956 11.150994 9.988693 36 H 6.241487 7.313815 7.305463 6.220511 4.923110 37 H 2.886744 4.217055 5.257671 5.293739 4.304414 38 H 1.085095 2.132133 3.387584 3.879381 3.410433 39 H 2.150468 1.084926 2.158534 3.413293 3.878675 40 H 3.879474 3.413216 2.158976 1.085070 2.150310 41 H 3.398966 3.878361 3.397810 2.148289 1.084661 42 H 8.221105 9.376871 9.518494 8.536596 7.253852 43 H 7.695273 8.957778 9.357609 8.589254 7.265964 31 32 33 34 35 31 C 0.000000 32 H 15.225223 0.000000 33 H 12.889726 4.164132 0.000000 34 H 12.081158 4.926480 3.520023 0.000000 35 H 13.539230 5.492973 6.994103 4.271389 0.000000 36 H 8.622190 6.663961 5.413323 4.527801 5.885473 37 H 6.589103 10.680068 7.286804 7.068946 10.241299 38 H 4.580158 12.426326 9.272127 8.987890 11.688964 39 H 2.670760 14.553773 11.625616 11.168044 13.423854 40 H 2.673341 13.201648 11.413876 10.343862 11.251971 41 H 4.597217 10.785326 8.977116 7.909178 9.085927 42 H 10.842349 4.591296 3.832729 4.506536 6.124045 43 H 10.735057 5.157267 2.778877 4.415367 7.178740 36 37 38 39 40 36 H 0.000000 37 H 5.543116 0.000000 38 H 6.590418 2.228725 0.000000 39 H 8.313145 4.666612 2.457726 0.000000 40 H 6.550979 6.317732 4.964380 4.306771 0.000000 41 H 4.122003 4.785100 4.303575 4.963272 2.484046 42 H 2.690300 7.026049 8.361647 10.291182 8.904155 43 H 3.392189 6.041425 7.610962 9.756604 9.152788 41 42 43 41 H 0.000000 42 H 6.554791 0.000000 43 H 6.793943 1.784589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396591 0.0578607 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6298092246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5849932583 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-101782.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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3377 2681. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2905 1250. Error on total polarization charges = 0.00852 SCF Done: E(RAPFD) = -1753.58532480 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10151650D+02 **** Warning!!: The smallest alpha delta epsilon is 0.35461106D-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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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= 2.19D+03 2.41D+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= 4.25D+02 4.34D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.71D+00 2.82D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.68D-02 1.76D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.42D-05 1.10D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.24D-07 2.74D-05. 55 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.72D-10 8.59D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.05D-13 2.70D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 3.04D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 831 with 132 vectors. Isotropic polarizability for W= 0.000000 584.39 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 -- -89.04262 -24.75629 -24.75400 -19.23852 -14.46684 Alpha occ. eigenvalues -- -14.40878 -14.39768 -14.38347 -14.36617 -10.32667 Alpha occ. eigenvalues -- -10.31594 -10.30074 -10.29481 -10.29381 -10.29178 Alpha occ. eigenvalues -- -10.27914 -10.27868 -10.27614 -10.27460 -10.26801 Alpha occ. eigenvalues -- -10.26191 -10.25853 -10.25367 -10.25150 -10.25032 Alpha occ. eigenvalues -- -10.24766 -10.24249 -10.23002 -10.22290 -10.20279 Alpha occ. eigenvalues -- -8.05779 -6.00406 -6.00037 -5.99830 -1.24270 Alpha occ. eigenvalues -- -1.23454 -1.11192 -1.09619 -1.02452 -0.93863 Alpha occ. eigenvalues -- -0.93370 -0.90955 -0.89085 -0.87082 -0.85852 Alpha occ. eigenvalues -- -0.85630 -0.82734 -0.79499 -0.79332 -0.76679 Alpha occ. eigenvalues -- -0.75792 -0.73841 -0.68953 -0.67888 -0.65247 Alpha occ. eigenvalues -- -0.64967 -0.63376 -0.62608 -0.61923 -0.60875 Alpha occ. eigenvalues -- -0.59525 -0.58426 -0.56655 -0.56099 -0.54768 Alpha occ. eigenvalues -- -0.53996 -0.53082 -0.51834 -0.51101 -0.50843 Alpha occ. eigenvalues -- -0.49401 -0.48359 -0.47671 -0.47362 -0.46933 Alpha occ. eigenvalues -- -0.46722 -0.45766 -0.45469 -0.44842 -0.44582 Alpha occ. eigenvalues -- -0.43827 -0.43618 -0.43102 -0.42666 -0.42438 Alpha occ. eigenvalues -- -0.41940 -0.40039 -0.39868 -0.38588 -0.38505 Alpha occ. eigenvalues -- -0.38206 -0.37718 -0.37132 -0.35972 -0.35236 Alpha occ. eigenvalues -- -0.34416 -0.33650 -0.33491 -0.32575 -0.32075 Alpha occ. eigenvalues -- -0.30408 -0.29315 -0.29133 -0.27909 -0.26995 Alpha occ. eigenvalues -- -0.26611 -0.24351 -0.19436 Alpha virt. eigenvalues -- -0.15890 -0.07808 -0.03001 -0.01939 -0.00329 Alpha virt. eigenvalues -- 0.00343 0.00757 0.01080 0.02724 0.03215 Alpha virt. eigenvalues -- 0.05246 0.06341 0.08322 0.09643 0.10148 Alpha virt. eigenvalues -- 0.10653 0.11674 0.12498 0.13711 0.14096 Alpha virt. eigenvalues -- 0.14787 0.15141 0.15616 0.16320 0.16804 Alpha virt. eigenvalues -- 0.17143 0.17475 0.17627 0.18321 0.19064 Alpha virt. eigenvalues -- 0.19672 0.20170 0.20606 0.21863 0.22164 Alpha virt. eigenvalues -- 0.23052 0.23747 0.24724 0.25496 0.26677 Alpha virt. eigenvalues -- 0.27097 0.28433 0.29203 0.29865 0.30511 Alpha virt. eigenvalues -- 0.32073 0.32592 0.34020 0.34638 0.35135 Alpha virt. eigenvalues -- 0.35975 0.36960 0.38314 0.39766 0.40065 Alpha virt. eigenvalues -- 0.41048 0.43251 0.44298 0.45073 0.46465 Alpha virt. eigenvalues -- 0.47392 0.48418 0.49238 0.49484 0.49946 Alpha virt. eigenvalues -- 0.50441 0.51238 0.52243 0.52928 0.53128 Alpha virt. eigenvalues -- 0.53576 0.53814 0.54540 0.54775 0.55615 Alpha virt. eigenvalues -- 0.55900 0.56378 0.57008 0.57491 0.57683 Alpha virt. eigenvalues -- 0.58529 0.59083 0.59351 0.59651 0.59973 Alpha virt. eigenvalues -- 0.61000 0.61304 0.61934 0.62233 0.62528 Alpha virt. eigenvalues -- 0.63812 0.64210 0.64962 0.65636 0.66162 Alpha virt. eigenvalues -- 0.66398 0.66717 0.66857 0.67317 0.68130 Alpha virt. eigenvalues -- 0.70290 0.70346 0.70983 0.71293 0.72312 Alpha virt. eigenvalues -- 0.72419 0.72670 0.73628 0.74764 0.75831 Alpha virt. eigenvalues -- 0.76542 0.76901 0.77316 0.77540 0.78386 Alpha virt. eigenvalues -- 0.78693 0.78913 0.79746 0.80047 0.80735 Alpha virt. eigenvalues -- 0.82122 0.82343 0.83046 0.83318 0.83863 Alpha virt. eigenvalues -- 0.84114 0.84741 0.85549 0.86255 0.86464 Alpha virt. eigenvalues -- 0.86788 0.87570 0.88146 0.88325 0.88863 Alpha virt. eigenvalues -- 0.89865 0.90009 0.90532 0.91488 0.92412 Alpha virt. eigenvalues -- 0.92657 0.93624 0.94362 0.95060 0.96124 Alpha virt. eigenvalues -- 0.97659 0.98605 0.98793 1.00191 1.01266 Alpha virt. eigenvalues -- 1.01857 1.02540 1.04097 1.05246 1.06215 Alpha virt. eigenvalues -- 1.07212 1.09900 1.10331 1.10938 1.12642 Alpha virt. eigenvalues -- 1.13307 1.15163 1.16151 1.16469 1.17985 Alpha virt. eigenvalues -- 1.19202 1.21185 1.21312 1.22286 1.22492 Alpha virt. eigenvalues -- 1.22981 1.24089 1.24831 1.25294 1.26930 Alpha virt. eigenvalues -- 1.27179 1.29192 1.29751 1.30281 1.31435 Alpha virt. eigenvalues -- 1.31706 1.33022 1.34836 1.35235 1.35411 Alpha virt. eigenvalues -- 1.36101 1.36504 1.37044 1.37618 1.38323 Alpha virt. eigenvalues -- 1.38900 1.40058 1.40972 1.41983 1.42817 Alpha virt. eigenvalues -- 1.43530 1.43893 1.45629 1.46727 1.46971 Alpha virt. eigenvalues -- 1.47442 1.48599 1.49655 1.49702 1.50312 Alpha virt. eigenvalues -- 1.51570 1.52011 1.53336 1.53818 1.56475 Alpha virt. eigenvalues -- 1.57833 1.58938 1.61688 1.62740 1.63916 Alpha virt. eigenvalues -- 1.66262 1.66557 1.68373 1.70049 1.71705 Alpha virt. eigenvalues -- 1.72451 1.74361 1.75694 1.76119 1.76995 Alpha virt. eigenvalues -- 1.77484 1.78039 1.79050 1.79624 1.80534 Alpha virt. eigenvalues -- 1.81534 1.81980 1.82987 1.83544 1.84578 Alpha virt. eigenvalues -- 1.85128 1.87040 1.87847 1.88321 1.88551 Alpha virt. eigenvalues -- 1.89324 1.90792 1.91195 1.91719 1.91903 Alpha virt. eigenvalues -- 1.92758 1.92860 1.94678 1.95439 1.95737 Alpha virt. eigenvalues -- 1.95893 1.96649 1.97071 1.98131 1.99421 Alpha virt. eigenvalues -- 2.00020 2.00987 2.02153 2.02658 2.03061 Alpha virt. eigenvalues -- 2.04498 2.05494 2.05673 2.06289 2.06868 Alpha virt. eigenvalues -- 2.08212 2.09149 2.10117 2.10594 2.10837 Alpha virt. eigenvalues -- 2.12588 2.13520 2.14745 2.16230 2.16994 Alpha virt. eigenvalues -- 2.19032 2.19998 2.21766 2.22584 2.24244 Alpha virt. eigenvalues -- 2.24467 2.25465 2.26337 2.27332 2.27664 Alpha virt. eigenvalues -- 2.28430 2.30289 2.30591 2.30756 2.31543 Alpha virt. eigenvalues -- 2.32103 2.32817 2.34565 2.35911 2.36783 Alpha virt. eigenvalues -- 2.37560 2.38678 2.38755 2.39317 2.40014 Alpha virt. eigenvalues -- 2.41662 2.42655 2.43585 2.43956 2.44850 Alpha virt. eigenvalues -- 2.46994 2.47196 2.48079 2.49135 2.49617 Alpha virt. eigenvalues -- 2.50130 2.51083 2.51631 2.52753 2.52794 Alpha virt. eigenvalues -- 2.54479 2.55422 2.56800 2.58075 2.59570 Alpha virt. eigenvalues -- 2.59808 2.60621 2.61387 2.62671 2.63511 Alpha virt. eigenvalues -- 2.63699 2.63911 2.64308 2.65428 2.66292 Alpha virt. eigenvalues -- 2.67427 2.67718 2.69613 2.70429 2.70822 Alpha virt. eigenvalues -- 2.71930 2.74273 2.76488 2.76920 2.78271 Alpha virt. eigenvalues -- 2.80268 2.82072 2.82392 2.82916 2.83183 Alpha virt. eigenvalues -- 2.84718 2.87442 2.88940 2.90639 2.93764 Alpha virt. eigenvalues -- 2.95277 2.96164 2.97381 2.98735 3.04360 Alpha virt. eigenvalues -- 3.04589 3.06827 3.07345 3.09128 3.12848 Alpha virt. eigenvalues -- 3.14692 3.16453 3.18460 3.18929 3.21349 Alpha virt. eigenvalues -- 3.25019 3.26391 3.30373 3.33091 3.35738 Alpha virt. eigenvalues -- 3.38729 3.41143 3.41957 3.43986 3.44740 Alpha virt. eigenvalues -- 3.48924 3.51406 3.51791 3.57562 3.67757 Alpha virt. eigenvalues -- 3.81741 3.83472 3.94854 4.04107 4.05101 Alpha virt. eigenvalues -- 4.05972 4.10542 4.12301 4.13178 4.15282 Alpha virt. eigenvalues -- 4.16012 4.17840 4.18848 4.23105 4.25970 Alpha virt. eigenvalues -- 4.29215 4.33636 4.34567 4.40077 4.42188 Alpha virt. eigenvalues -- 4.42738 4.43685 4.47904 4.53102 4.62738 Alpha virt. eigenvalues -- 4.65820 4.71296 4.79251 4.90621 5.22696 Alpha virt. eigenvalues -- 5.51073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.229152 -0.000000 -0.000003 0.022764 -0.000987 0.000000 2 F -0.000000 9.104830 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.144387 0.000009 0.000001 -0.000000 4 O 0.022764 0.000000 0.000009 8.207003 0.288956 -0.000064 5 H -0.000987 0.000000 0.000001 0.288956 0.378158 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000005 6.771256 7 N -0.000000 0.000000 -0.000037 0.000156 0.000003 -0.067219 8 N -0.000027 0.000000 -0.000496 -0.002847 -0.000176 -0.076489 9 N -0.073577 -0.000000 -0.000006 0.000239 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000016 -0.000003 0.000002 0.447379 12 C 0.000005 -0.000000 -0.000013 0.002858 -0.000372 0.504251 13 C -0.000076 0.000000 -0.002074 -0.067894 0.008396 0.005788 14 C -0.002082 -0.000020 -0.002568 0.195174 -0.025137 -0.000073 15 C 0.000853 0.004317 -0.062257 -0.035804 -0.005049 -0.000212 16 C -0.000024 -0.041221 0.002082 -0.003978 0.003737 -0.000510 17 C -0.000008 0.274024 0.000106 0.000923 0.000000 -0.000077 18 C 0.000001 -0.042233 0.001908 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004032 -0.038989 -0.000084 0.000012 0.000004 20 C -0.000065 0.000043 0.243323 0.002554 0.000409 0.000030 21 C -0.073587 0.000000 -0.002549 -0.055329 -0.003787 -0.000002 22 C 0.264749 0.000000 0.000854 -0.007560 0.001240 0.000000 23 C 0.307484 0.000000 0.000000 0.000619 -0.000144 0.000000 24 C -0.072459 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001950 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000140 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000132 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041322 33 H 0.000030 0.000000 0.000000 0.005147 -0.000197 -0.029565 34 H -0.000053 -0.000895 -0.000015 0.008020 0.000670 0.000063 35 H -0.000000 0.000181 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004167 -0.000000 0.018830 0.002622 -0.000029 -0.000000 37 H -0.027329 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000004 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000085 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.011951 0.002853 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-0.038642 0.000000 26 C 0.002327 0.373694 -0.027492 0.000460 0.004235 0.000000 27 C 0.000070 -0.029738 0.379834 0.003786 0.000442 -0.000000 28 C 0.000001 0.003301 -0.037964 -0.038885 0.003387 0.000000 29 C 0.000001 0.000501 0.003707 0.380513 -0.032246 -0.000000 30 C -0.000164 0.004205 0.000524 -0.027481 0.377952 -0.000000 31 C 0.000000 -0.000197 -0.005202 -0.005352 -0.000176 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 -0.000090 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 0.000427 37 H 0.442146 0.002362 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002362 0.529275 -0.004069 0.000014 -0.000125 0.000000 39 H -0.000002 -0.004069 0.510140 -0.000124 0.000014 0.000000 40 H 0.000000 0.000014 -0.000124 0.510149 -0.003941 0.000000 41 H -0.000008 -0.000125 0.000014 -0.003941 0.509678 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485428 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017050 43 1 S 0.000993 2 F -0.000000 3 F 0.000143 4 O -0.001521 5 H -0.000279 6 N 0.000081 7 N 0.002575 8 N -0.035673 9 N -0.000021 10 N 0.000000 11 C -0.000235 12 C -0.000774 13 C 0.385300 14 C -0.039600 15 C 0.005892 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000000 20 C 0.000020 21 C -0.002155 22 C 0.001081 23 C -0.000002 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 0.001011 34 H -0.000009 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017050 43 H 0.505495 Mulliken charges: 1 1 S 0.417775 2 F -0.303057 3 F -0.314594 4 O -0.564832 5 H 0.354791 6 N -0.513147 7 N -0.281046 8 N -0.297988 9 N -0.496785 10 N -0.523066 11 C 0.189326 12 C 0.281772 13 C -0.072554 14 C 0.145244 15 C -0.012384 16 C -0.230133 17 C 0.350103 18 C -0.231125 19 C -0.172741 20 C 0.309006 21 C -0.076371 22 C 0.048162 23 C -0.355956 24 C 0.288009 25 C 0.054666 26 C -0.151591 27 C -0.114223 28 C 0.047754 29 C -0.108425 30 C -0.133958 31 C 0.283836 32 H 0.164235 33 H 0.186860 34 H 0.156984 35 H 0.151909 36 H 0.214319 37 H 0.224610 38 H 0.161923 39 H 0.177667 40 H 0.177772 41 H 0.175118 42 H 0.197513 43 H 0.194621 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.417775 2 F -0.303057 3 F -0.314594 4 O -0.210041 6 N -0.513147 7 N -0.281046 8 N -0.297988 9 N -0.496785 10 N -0.523066 11 C 0.353561 12 C 0.468632 13 C 0.319579 14 C 0.145244 15 C -0.012384 16 C -0.073149 17 C 0.350103 18 C -0.079216 19 C -0.172741 20 C 0.309006 21 C 0.137948 22 C 0.048162 23 C -0.131346 24 C 0.288009 25 C 0.054666 26 C 0.010332 27 C 0.063445 28 C 0.047754 29 C 0.069347 30 C 0.041160 31 C 0.283836 APT charges: 1 1 S 0.416353 2 F -0.790527 3 F -0.330859 4 O -0.502331 5 H 0.227538 6 N -0.590013 7 N -0.301127 8 N -0.392760 9 N 0.020927 10 N -0.581874 11 C 0.293010 12 C 0.401551 13 C 0.524560 14 C 0.038850 15 C 0.390352 16 C -0.273314 17 C 0.765681 18 C 0.585364 19 C -0.854925 20 C 0.097475 21 C 0.548168 22 C -0.050436 23 C -0.672312 24 C -0.109631 25 C 0.206729 26 C -0.184455 27 C 0.053474 28 C -0.098421 29 C 0.006899 30 C -0.214251 31 C 0.477481 32 H 0.075045 33 H 0.120334 34 H 0.118281 35 H -0.049650 36 H 0.075943 37 H 0.170031 38 H 0.092006 39 H 0.059809 40 H 0.063631 41 H 0.110495 42 H 0.062987 43 H -0.006090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.416353 2 F -0.790527 3 F -0.330859 4 O -0.274793 6 N -0.590013 7 N -0.301127 8 N -0.392760 9 N 0.020927 10 N -0.581874 11 C 0.368056 12 C 0.521884 13 C 0.581457 14 C 0.038850 15 C 0.390352 16 C -0.155034 17 C 0.765681 18 C 0.535714 19 C -0.854925 20 C 0.097475 21 C 0.624110 22 C -0.050436 23 C -0.502281 24 C -0.109631 25 C 0.206729 26 C -0.092449 27 C 0.113284 28 C -0.098421 29 C 0.070530 30 C -0.103755 31 C 0.477481 Electronic spatial extent (au): = 101917.3696 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2581 Y= -9.1032 Z= 6.1394 Tot= 10.9830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.5677 YY= -311.0196 ZZ= -181.8933 XY= -11.1775 XZ= 37.0852 YZ= -36.1101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.2592 YY= -86.1928 ZZ= 42.9336 XY= -11.1775 XZ= 37.0852 YZ= -36.1101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.1403 YYY= -5586.6988 ZZZ= -5116.1949 XYY= -565.7459 XXY= -1398.9052 XXZ= -1153.6788 XZZ= 56.7611 YZZ= -2287.5653 YYZ= -2020.5596 XYZ= 175.0236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7439.2673 YYYY= -80144.1104 ZZZZ= -109546.6748 XXXY= -8363.8021 XXXZ= -5473.6930 YYYX= -10664.8532 YYYZ= -37619.7023 ZZZX= -1000.0507 ZZZY= -51143.3051 XXYY= -12419.0638 XXZZ= -12452.4643 YYZZ= -35372.5902 XXYZ= -9043.2618 YYXZ= -1223.0213 ZZXY= -192.9599 N-N= 2.815584993258D+03 E-N=-9.736299864655D+03 KE= 1.741028673930D+03 Exact polarizability: 206.145 -53.295 473.166 2.726-249.5411073.867 Approx polarizability: 296.293-208.9521319.863 237.099********2398.640 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 --- -6.3232 -2.8531 -0.0017 -0.0012 -0.0007 1.3437 Low frequencies --- 9.7761 12.4504 27.9762 Diagonal vibrational polarizability: 247.9579628 187.1546484 310.4972867 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 -- 9.5652 12.3117 27.9485 Red. masses -- 3.8075 9.7374 8.7257 Frc consts -- 0.0002 0.0009 0.0040 IR Inten -- 0.0607 0.6849 2.8718 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 0.19 0.07 0.03 2 9 -0.00 0.05 -0.01 -0.21 0.04 0.26 0.02 0.06 -0.06 3 9 0.04 -0.01 0.00 0.17 -0.04 -0.01 -0.03 0.07 -0.02 4 8 -0.03 -0.00 -0.00 0.12 -0.03 -0.00 -0.07 0.07 0.01 5 1 -0.04 0.01 0.00 0.11 -0.03 0.02 -0.08 0.09 0.06 6 7 -0.03 -0.03 -0.00 -0.09 0.02 -0.13 -0.07 -0.23 0.08 7 7 0.01 -0.03 0.00 -0.02 0.00 -0.09 -0.09 -0.14 -0.09 8 7 -0.01 -0.03 -0.00 0.03 -0.01 -0.10 -0.06 -0.07 -0.01 9 7 0.01 0.01 0.00 0.12 -0.01 -0.00 0.05 0.05 0.02 10 7 -0.03 -0.02 -0.00 -0.23 0.04 -0.11 -0.24 -0.14 0.00 11 6 -0.00 -0.03 0.00 -0.09 0.02 -0.11 -0.10 -0.24 -0.04 12 6 -0.03 -0.03 -0.00 -0.02 -0.00 -0.12 -0.05 -0.12 0.09 13 6 -0.01 -0.03 -0.00 0.11 -0.04 -0.08 -0.05 0.03 -0.03 14 6 -0.01 -0.00 -0.00 0.13 -0.03 0.00 -0.05 0.07 -0.01 15 6 0.00 0.01 -0.00 0.06 -0.01 0.07 -0.03 0.07 -0.02 16 6 -0.01 0.02 -0.00 -0.04 0.01 0.13 -0.02 0.07 -0.03 17 6 0.01 0.04 -0.01 -0.11 0.02 0.19 0.01 0.06 -0.05 18 6 0.03 0.04 -0.00 -0.09 0.02 0.20 0.03 0.06 -0.07 19 6 0.04 0.02 -0.00 0.01 0.00 0.13 0.02 0.06 -0.06 20 6 0.03 0.01 -0.00 0.08 -0.01 0.06 -0.02 0.07 -0.03 21 6 -0.00 0.00 -0.00 0.18 -0.03 0.01 -0.03 0.08 -0.00 22 6 -0.00 0.00 0.00 0.13 -0.02 0.01 0.06 0.07 0.02 23 6 0.01 0.01 0.01 0.02 -0.01 -0.01 0.23 0.05 0.04 24 6 0.01 0.01 0.00 0.05 -0.01 -0.01 0.13 0.04 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 -0.04 0.02 -0.02 0.00 -0.02 0.00 27 6 0.23 0.04 0.05 -0.10 0.03 -0.04 -0.07 -0.06 -0.01 28 6 -0.01 -0.01 0.00 -0.11 0.03 -0.07 -0.06 -0.06 0.02 29 6 -0.23 -0.04 -0.04 -0.06 0.02 -0.07 0.04 -0.02 0.06 30 6 -0.22 -0.03 -0.04 -0.01 0.01 -0.05 0.11 0.01 0.06 31 6 -0.02 -0.01 -0.00 -0.18 0.04 -0.09 -0.15 -0.10 0.01 32 1 0.01 -0.03 0.00 -0.14 0.04 -0.10 -0.12 -0.31 -0.08 33 1 -0.05 -0.03 -0.00 0.01 -0.01 -0.13 -0.02 -0.08 0.17 34 1 -0.02 0.02 -0.00 -0.07 0.01 0.13 -0.03 0.07 -0.01 35 1 0.04 0.05 -0.01 -0.15 0.04 0.27 0.06 0.06 -0.10 36 1 0.00 0.00 -0.00 0.22 -0.03 0.02 -0.07 0.08 -0.02 37 1 -0.01 0.01 0.01 -0.03 -0.00 -0.01 0.32 0.04 0.05 38 1 0.44 0.08 0.08 -0.02 0.02 -0.00 -0.02 -0.02 -0.02 39 1 0.41 0.07 0.08 -0.13 0.03 -0.04 -0.15 -0.09 -0.03 40 1 -0.42 -0.08 -0.08 -0.08 0.02 -0.09 0.05 -0.02 0.08 41 1 -0.39 -0.06 -0.08 0.03 -0.00 -0.06 0.18 0.04 0.09 42 1 0.01 -0.03 0.00 0.13 -0.04 -0.07 -0.04 0.05 -0.10 43 1 -0.02 -0.04 0.00 0.14 -0.05 -0.12 -0.05 0.07 0.02 4 5 6 A A A Frequencies -- 30.5168 41.9161 46.6564 Red. masses -- 8.3668 6.9333 9.5049 Frc consts -- 0.0046 0.0072 0.0122 IR Inten -- 0.5522 1.4155 2.2254 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.05 -0.07 0.13 -0.05 0.04 0.07 -0.11 0.00 2 9 -0.20 0.01 0.14 -0.18 0.10 0.02 0.11 0.15 -0.10 3 9 0.01 0.05 -0.08 0.04 -0.06 -0.05 -0.16 0.02 0.22 4 8 0.06 0.05 -0.02 -0.14 -0.04 -0.05 0.01 -0.02 -0.06 5 1 0.06 0.03 -0.06 -0.14 -0.03 0.03 0.02 -0.03 -0.05 6 7 0.31 -0.19 0.15 0.13 0.09 0.01 0.11 -0.08 0.05 7 7 0.03 -0.08 -0.06 0.17 0.02 0.13 -0.15 -0.03 -0.06 8 7 0.08 -0.01 0.04 -0.02 -0.02 0.06 -0.00 0.00 0.00 9 7 -0.04 0.04 -0.04 -0.08 -0.05 -0.02 -0.01 -0.12 -0.01 10 7 0.11 -0.08 0.03 -0.05 0.09 -0.06 0.05 0.26 -0.14 11 6 0.17 -0.19 0.02 0.25 0.09 0.10 -0.08 -0.08 -0.02 12 6 0.25 -0.07 0.16 -0.04 0.02 -0.02 0.15 -0.03 0.07 13 6 0.02 0.09 0.00 -0.09 -0.08 0.05 -0.02 0.03 -0.01 14 6 0.02 0.06 -0.02 -0.11 -0.05 -0.03 -0.01 -0.02 -0.01 15 6 -0.01 0.04 -0.02 -0.06 -0.02 -0.05 -0.03 0.02 0.03 16 6 -0.06 0.03 0.03 -0.12 0.02 -0.03 0.05 0.06 -0.05 17 6 -0.14 0.02 0.08 -0.11 0.06 -0.01 0.03 0.11 -0.01 18 6 -0.15 0.02 0.07 -0.02 0.06 -0.02 -0.07 0.11 0.13 19 6 -0.09 0.03 0.01 0.04 0.02 -0.04 -0.14 0.08 0.21 20 6 -0.03 0.04 -0.03 0.01 -0.02 -0.05 -0.11 0.04 0.16 21 6 -0.01 0.06 -0.03 -0.14 -0.04 -0.04 -0.01 -0.08 0.01 22 6 -0.03 0.05 -0.04 -0.05 -0.05 -0.01 0.01 -0.12 -0.01 23 6 -0.08 0.03 -0.07 0.18 -0.04 0.05 0.06 -0.11 0.01 24 6 -0.06 0.03 -0.05 0.05 -0.04 0.02 0.01 -0.12 -0.01 25 6 -0.04 0.01 -0.04 0.04 -0.02 0.01 -0.00 -0.07 -0.03 26 6 -0.01 -0.01 -0.05 0.01 -0.00 0.02 -0.00 -0.02 0.02 27 6 0.03 -0.03 -0.04 -0.01 0.02 0.01 0.00 0.06 -0.00 28 6 0.02 -0.04 -0.01 0.00 0.03 -0.02 0.01 0.07 -0.08 29 6 -0.02 -0.02 0.00 0.04 0.01 -0.03 -0.00 0.01 -0.13 30 6 -0.05 0.00 -0.01 0.05 -0.02 -0.02 -0.01 -0.06 -0.10 31 6 0.07 -0.06 0.01 -0.02 0.06 -0.04 0.03 0.16 -0.11 32 1 0.17 -0.27 -0.03 0.41 0.14 0.15 -0.16 -0.11 -0.05 33 1 0.32 -0.03 0.25 -0.18 -0.01 -0.09 0.29 -0.02 0.12 34 1 -0.06 0.03 0.04 -0.19 0.02 -0.01 0.12 0.06 -0.14 35 1 -0.21 0.01 0.12 -0.01 0.09 -0.01 -0.09 0.13 0.16 36 1 0.00 0.06 -0.02 -0.21 -0.04 -0.05 -0.05 -0.09 0.05 37 1 -0.10 0.02 -0.09 0.31 -0.04 0.09 0.09 -0.12 0.01 38 1 0.00 -0.01 -0.07 -0.01 -0.01 0.04 -0.01 -0.02 0.07 39 1 0.06 -0.05 -0.04 -0.03 0.03 0.02 0.00 0.10 0.03 40 1 -0.02 -0.02 0.02 0.05 0.01 -0.06 0.00 0.01 -0.18 41 1 -0.08 0.01 -0.01 0.08 -0.03 -0.03 -0.01 -0.11 -0.14 42 1 -0.02 0.12 -0.06 -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 0.01 0.07 0.01 7 8 9 A A A Frequencies -- 59.7850 76.9533 90.2430 Red. masses -- 10.0495 6.1276 8.0952 Frc consts -- 0.0212 0.0214 0.0388 IR Inten -- 0.7621 0.6899 0.4825 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 -0.05 -0.02 -0.10 2 9 -0.02 0.00 0.06 0.08 -0.02 -0.04 -0.04 -0.09 0.10 3 9 0.10 0.00 -0.05 -0.10 0.04 0.07 -0.04 0.13 -0.04 4 8 0.05 0.03 0.02 -0.00 0.01 0.01 0.05 0.11 0.05 5 1 0.05 0.00 0.08 -0.01 0.04 0.01 0.06 0.09 -0.02 6 7 -0.13 -0.02 0.02 -0.10 -0.05 -0.06 -0.22 -0.05 0.12 7 7 -0.07 -0.00 -0.01 0.29 -0.07 -0.01 0.16 -0.00 0.05 8 7 0.00 0.01 0.02 -0.00 -0.06 -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 0.38 0.05 0.08 0.09 -0.05 0.05 -0.03 0.23 -0.17 11 6 -0.14 -0.02 -0.01 0.23 -0.06 -0.02 0.01 -0.06 0.07 12 6 -0.04 0.00 0.03 -0.23 -0.05 -0.08 -0.21 0.03 0.13 13 6 0.03 0.03 0.02 0.03 -0.03 -0.04 0.02 0.14 0.07 14 6 0.03 0.03 0.02 0.03 0.01 -0.01 0.02 0.12 0.05 15 6 0.03 0.02 0.01 0.02 0.01 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 0.07 17 6 0.02 0.01 0.02 0.00 -0.00 0.01 -0.00 -0.03 0.03 18 6 0.09 0.01 -0.04 -0.15 -0.00 0.12 0.04 -0.04 -0.08 19 6 0.12 0.01 -0.06 -0.18 0.01 0.14 0.04 0.01 -0.12 20 6 0.08 0.01 -0.03 -0.08 0.02 0.07 0.01 0.07 -0.05 21 6 -0.04 0.03 0.00 0.06 0.02 -0.00 0.00 0.07 0.05 22 6 -0.03 0.01 -0.00 0.05 0.03 -0.00 0.01 -0.01 0.01 23 6 0.12 -0.01 0.01 0.00 0.04 -0.01 -0.03 -0.11 -0.08 24 6 -0.13 -0.03 -0.03 -0.01 0.04 -0.02 0.03 -0.12 -0.01 25 6 -0.22 -0.04 -0.05 -0.05 0.03 -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 -0.13 -0.03 -0.03 -0.05 -0.00 -0.03 0.04 -0.05 0.01 28 6 -0.08 -0.02 -0.02 -0.04 -0.00 -0.01 0.04 -0.05 -0.05 29 6 -0.17 -0.03 -0.04 -0.06 0.01 -0.00 0.04 -0.08 -0.07 30 6 -0.24 -0.05 -0.05 -0.06 0.03 -0.01 0.05 -0.13 -0.05 31 6 0.15 0.02 0.03 0.02 -0.02 0.02 0.01 0.06 -0.10 32 1 -0.21 -0.04 -0.03 0.41 -0.07 0.01 0.08 -0.12 0.05 33 1 0.00 0.01 0.06 -0.48 -0.04 -0.11 -0.36 0.07 0.17 34 1 -0.06 0.01 0.09 0.18 -0.01 -0.10 -0.01 0.03 0.12 35 1 0.10 0.01 -0.05 -0.22 -0.02 0.17 0.06 -0.07 -0.13 36 1 -0.13 0.03 -0.02 0.07 0.02 -0.01 -0.00 0.06 0.11 37 1 0.25 -0.03 0.03 -0.01 0.04 -0.01 -0.05 -0.13 -0.13 38 1 -0.23 -0.05 -0.05 -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 -0.06 0.01 0.01 0.04 -0.08 -0.11 41 1 -0.28 -0.05 -0.06 -0.07 0.04 -0.00 0.05 -0.16 -0.08 42 1 0.03 0.03 0.00 0.04 -0.02 -0.08 -0.01 0.16 -0.00 43 1 0.03 0.04 0.02 0.03 -0.01 -0.03 0.03 0.20 0.12 10 11 12 A A A Frequencies -- 102.3273 128.2524 138.6602 Red. masses -- 6.8192 7.8351 9.7514 Frc consts -- 0.0421 0.0759 0.1105 IR Inten -- 2.9486 1.3705 1.4754 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.03 0.07 -0.05 -0.02 -0.03 -0.01 2 9 -0.04 -0.02 0.03 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 0.10 -0.20 0.13 0.03 -0.03 -0.02 -0.05 6 7 0.19 -0.02 -0.10 0.06 0.05 -0.00 -0.10 0.03 0.09 7 7 -0.00 0.01 -0.16 -0.09 -0.01 0.11 0.01 0.00 0.14 8 7 -0.13 0.03 -0.15 0.01 -0.07 0.05 0.10 -0.02 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 -0.26 0.07 11 6 0.18 -0.02 -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 0.05 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 0.01 0.01 -0.04 0.02 -0.03 -0.05 16 6 -0.11 0.02 0.08 0.03 0.01 -0.06 0.01 -0.01 -0.06 17 6 -0.01 -0.00 -0.01 -0.02 -0.00 -0.03 -0.02 0.01 -0.03 18 6 0.15 -0.01 -0.15 -0.15 -0.00 0.05 0.10 -0.00 -0.11 19 6 0.12 0.00 -0.13 -0.13 -0.00 0.03 0.08 -0.00 -0.08 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 0.12 -0.02 0.08 0.14 0.08 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.03 0.03 0.03 0.01 -0.03 0.00 0.01 -0.01 24 6 0.03 -0.03 0.06 0.15 0.00 0.05 0.15 0.03 -0.01 25 6 -0.03 -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 -0.14 -0.10 0.00 -0.12 0.09 -0.14 29 6 -0.08 -0.03 0.03 -0.13 -0.09 0.01 -0.09 0.08 -0.14 30 6 -0.06 -0.04 0.04 -0.04 -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 0.31 -0.05 -0.12 -0.12 0.12 0.10 -0.18 0.05 0.12 33 1 -0.05 0.03 -0.10 0.17 -0.07 -0.06 0.06 -0.01 0.09 34 1 -0.18 0.03 0.15 0.10 0.01 -0.09 -0.03 -0.01 -0.05 35 1 0.29 -0.00 -0.27 -0.23 -0.01 0.12 0.19 0.01 -0.18 36 1 0.15 -0.01 0.09 0.15 0.07 0.00 0.08 -0.04 -0.00 37 1 -0.16 -0.03 0.01 -0.06 -0.00 -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 -0.12 0.08 -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 -0.18 0.08 -0.18 0.14 -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 -- 159.5181 163.2770 178.8477 Red. masses -- 7.9419 8.6837 9.1440 Frc consts -- 0.1191 0.1364 0.1723 IR Inten -- 8.8944 12.7394 3.6697 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.07 -0.02 0.07 0.01 0.05 -0.11 0.10 2 9 -0.03 -0.09 0.16 -0.17 0.13 -0.04 -0.12 -0.03 0.07 3 9 -0.16 0.06 0.20 -0.11 -0.15 0.13 -0.10 0.24 -0.09 4 8 -0.17 0.01 0.08 0.18 -0.08 -0.06 -0.05 0.02 -0.17 5 1 -0.20 0.13 0.11 0.21 -0.18 -0.17 -0.07 0.10 0.01 6 7 0.09 0.05 -0.09 -0.10 -0.02 0.01 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.08 0.01 -0.03 0.04 -0.04 0.03 8 7 -0.02 -0.14 -0.00 0.12 0.03 0.01 0.15 -0.08 0.00 9 7 -0.11 0.08 -0.04 0.01 0.09 -0.02 -0.00 -0.08 0.01 10 7 -0.07 0.09 -0.13 0.00 0.31 -0.05 -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 -0.11 0.01 0.02 0.03 0.09 -0.05 -0.06 13 6 0.01 -0.20 0.02 0.06 0.06 -0.01 0.09 -0.10 0.00 14 6 -0.01 -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 -0.12 0.15 0.11 -0.14 16 6 0.07 -0.01 0.06 0.03 -0.07 -0.16 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 0.00 -0.06 0.03 -0.12 20 6 -0.01 0.02 0.07 -0.00 -0.11 -0.02 0.03 0.12 -0.12 21 6 0.04 0.09 -0.00 -0.03 -0.02 -0.07 0.07 -0.09 -0.00 22 6 -0.04 0.11 -0.03 -0.01 0.06 -0.02 0.07 -0.10 0.02 23 6 0.01 0.06 -0.09 0.01 0.09 0.00 -0.11 -0.06 0.06 24 6 -0.08 0.05 -0.07 0.03 0.10 0.00 -0.11 -0.04 0.03 25 6 -0.05 -0.00 -0.06 0.02 0.03 0.04 -0.10 -0.02 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.04 -0.01 -0.06 0.01 0.08 27 6 0.09 -0.07 -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 0.02 0.10 30 6 -0.01 -0.01 -0.02 -0.02 0.00 0.14 -0.06 -0.01 0.07 31 6 0.05 -0.05 -0.04 -0.03 -0.06 0.09 0.02 0.04 0.11 32 1 -0.04 0.15 0.08 -0.10 -0.05 -0.04 -0.18 0.06 0.00 33 1 0.14 -0.14 -0.19 0.02 0.04 0.06 0.15 -0.08 -0.09 34 1 0.08 -0.01 0.08 -0.00 -0.07 -0.20 0.27 0.09 -0.16 35 1 0.15 -0.06 -0.07 0.06 0.06 -0.02 -0.17 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 0.05 0.04 -0.10 0.00 0.10 0.01 -0.18 -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 0.12 -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 -0.02 0.09 -0.03 0.14 -0.12 0.04 43 1 -0.08 -0.32 -0.03 0.08 0.12 0.04 0.02 -0.15 0.01 16 17 18 A A A Frequencies -- 190.7273 224.2049 246.3767 Red. masses -- 7.6244 7.4106 7.0537 Frc consts -- 0.1634 0.2195 0.2523 IR Inten -- 3.2360 7.9478 2.0182 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -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 0.08 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 -0.01 -0.04 -0.14 -0.12 0.04 0.17 5 1 0.00 0.04 -0.09 -0.01 -0.06 0.08 -0.13 0.12 0.08 6 7 0.01 -0.01 -0.06 -0.03 0.00 0.04 0.07 -0.02 0.06 7 7 0.00 -0.02 -0.05 0.02 -0.00 0.05 -0.11 0.06 -0.08 8 7 0.00 -0.02 -0.05 0.03 -0.00 0.04 -0.19 0.12 -0.03 9 7 -0.16 -0.02 -0.06 0.03 0.03 -0.10 0.04 -0.00 -0.01 10 7 0.16 0.02 0.07 0.05 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 0.01 -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 -0.00 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 -0.00 -0.08 0.07 0.10 0.13 -0.02 -0.10 16 6 0.12 0.03 0.00 -0.16 0.07 0.17 0.29 -0.03 -0.20 17 6 0.06 -0.01 0.03 -0.04 0.02 0.06 0.09 -0.02 -0.05 18 6 0.02 -0.01 0.02 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 -0.02 -0.04 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.03 -0.06 0.00 0.03 22 6 -0.24 -0.03 -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 -0.07 0.02 0.08 24 6 0.15 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.04 0.00 25 6 0.19 0.02 0.06 0.03 0.15 -0.08 -0.01 0.06 -0.04 26 6 0.08 0.02 0.05 0.06 0.04 -0.18 0.02 0.00 -0.10 27 6 -0.13 -0.01 0.00 0.03 -0.13 -0.14 0.02 -0.06 -0.08 28 6 -0.21 -0.02 -0.02 -0.02 -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 0.03 0.01 0.13 0.01 -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 0.00 0.04 0.17 -0.09 -0.05 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 -0.20 0.07 0.22 0.38 -0.04 -0.23 35 1 -0.04 -0.03 0.06 0.07 0.00 -0.09 -0.15 -0.01 0.18 36 1 -0.11 -0.03 -0.02 0.04 -0.12 -0.01 -0.14 -0.01 0.08 37 1 0.51 0.02 0.17 -0.14 0.15 0.17 -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 0.04 -0.22 -0.21 0.03 -0.09 -0.10 40 1 -0.16 -0.02 -0.04 -0.04 -0.06 0.21 0.00 -0.02 0.06 41 1 0.16 0.01 0.04 0.01 0.22 0.08 -0.01 0.08 -0.02 42 1 0.05 -0.02 -0.04 -0.06 0.01 0.03 -0.11 0.08 0.01 43 1 0.05 -0.03 -0.05 -0.03 0.02 0.05 0.02 0.08 -0.08 19 20 21 A A A Frequencies -- 277.0478 285.7164 293.0351 Red. masses -- 9.9605 5.9681 6.9277 Frc consts -- 0.4504 0.2870 0.3505 IR Inten -- 4.4276 3.9240 2.2439 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.14 -0.14 -0.02 0.03 -0.05 0.07 0.03 2 9 -0.09 0.19 -0.15 -0.00 0.01 -0.03 -0.01 0.03 0.02 3 9 -0.10 0.07 -0.11 -0.01 -0.03 0.00 -0.02 0.15 -0.06 4 8 0.15 0.06 0.42 -0.09 0.03 0.08 0.31 -0.13 -0.11 5 1 0.18 0.01 0.21 -0.10 0.13 -0.03 0.37 -0.39 -0.17 6 7 0.01 0.03 -0.11 -0.04 -0.01 -0.00 0.08 0.03 -0.01 7 7 0.03 -0.07 0.05 0.08 0.02 -0.05 -0.16 -0.06 0.12 8 7 0.09 -0.13 -0.01 0.11 0.04 -0.01 -0.23 -0.11 0.03 9 7 -0.14 -0.02 0.03 0.06 0.01 0.01 0.08 0.05 0.07 10 7 0.09 -0.04 -0.10 -0.12 -0.02 -0.06 -0.05 -0.04 -0.07 11 6 -0.03 0.04 -0.01 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.08 -0.09 -0.11 0.06 0.03 0.01 -0.12 -0.08 -0.04 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 0.00 -0.07 0.02 15 6 -0.02 -0.02 -0.00 -0.01 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.07 -0.01 -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 -0.01 -0.06 -0.01 -0.01 -0.01 0.02 0.02 0.00 21 6 0.07 0.08 0.11 0.07 -0.01 0.03 -0.10 -0.03 -0.02 22 6 -0.05 0.00 0.05 -0.03 -0.01 -0.00 -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 -0.07 -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 0.02 0.11 0.01 -0.03 29 6 0.02 -0.01 -0.07 -0.00 -0.00 -0.00 0.01 -0.01 -0.04 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 0.01 0.11 0.01 -0.04 32 1 -0.10 0.12 0.03 -0.08 -0.04 -0.06 0.15 0.11 0.15 33 1 0.14 -0.14 -0.19 0.08 0.04 0.04 -0.16 -0.12 -0.13 34 1 -0.12 -0.02 0.02 -0.04 -0.01 0.01 0.04 0.02 -0.02 35 1 0.00 -0.00 -0.11 0.02 -0.00 -0.03 -0.02 0.02 0.02 36 1 0.04 0.07 0.18 0.20 -0.01 0.09 -0.15 -0.02 -0.13 37 1 -0.03 0.01 0.14 0.50 0.04 0.20 0.08 0.03 0.04 38 1 0.14 -0.02 -0.01 -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 0.02 -0.01 -0.05 -0.01 -0.01 0.02 -0.00 -0.01 -0.04 41 1 0.15 -0.03 -0.06 -0.29 -0.03 -0.06 -0.13 -0.08 -0.08 42 1 0.21 -0.04 -0.09 0.02 0.00 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 -- 311.5326 344.6173 359.6890 Red. masses -- 10.2149 6.7176 5.2517 Frc consts -- 0.5841 0.4700 0.4003 IR Inten -- 8.1707 16.0792 16.3843 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 -0.01 0.05 -0.02 -0.07 0.14 -0.08 -0.04 -0.02 -0.01 3 9 -0.02 0.03 -0.03 -0.05 0.24 -0.10 0.02 -0.17 0.01 4 8 0.11 0.04 0.28 -0.09 -0.20 0.02 0.03 0.13 -0.20 5 1 0.14 0.00 -0.16 -0.11 -0.11 0.05 0.02 0.17 -0.10 6 7 0.07 0.03 0.01 -0.00 -0.02 0.11 0.04 0.01 0.04 7 7 -0.12 -0.03 0.10 -0.02 0.08 -0.06 -0.09 -0.01 0.08 8 7 -0.15 -0.07 0.03 -0.05 0.13 -0.01 -0.12 -0.03 0.03 9 7 0.09 -0.10 -0.17 -0.10 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 -0.00 0.03 0.01 0.07 12 6 -0.08 -0.05 -0.02 -0.05 0.10 0.11 -0.08 -0.02 0.02 13 6 0.00 0.01 0.02 -0.02 -0.08 0.01 0.05 0.01 0.02 14 6 0.04 0.06 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 -0.03 0.03 -0.01 16 6 -0.01 -0.01 0.02 0.01 -0.05 0.02 0.03 0.01 -0.05 17 6 -0.00 0.00 0.01 0.02 -0.04 -0.00 0.00 0.00 -0.04 18 6 0.01 0.00 -0.01 0.04 -0.06 0.01 -0.00 0.01 -0.06 19 6 -0.01 0.03 -0.01 0.00 -0.12 0.03 -0.06 0.03 -0.02 20 6 -0.02 0.00 -0.02 0.04 -0.05 0.05 -0.08 0.00 -0.01 21 6 0.03 0.02 -0.03 0.25 -0.09 0.04 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 0.11 -0.05 -0.13 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 -0.11 -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 0.02 0.01 -0.00 27 6 -0.00 0.04 -0.02 0.01 0.01 0.01 0.02 -0.00 -0.00 28 6 -0.01 0.01 0.17 -0.03 0.00 0.00 -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 0.07 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 0.08 -0.12 -0.05 0.10 0.04 0.10 33 1 -0.10 -0.08 -0.07 -0.09 0.16 0.21 -0.12 -0.03 -0.00 34 1 -0.03 -0.01 0.02 0.02 -0.05 0.03 0.07 0.01 -0.09 35 1 0.02 -0.02 -0.04 0.07 -0.05 -0.01 0.04 -0.01 -0.11 36 1 0.00 0.00 0.09 0.56 -0.09 -0.03 0.64 -0.00 0.24 37 1 0.14 -0.04 -0.10 0.17 -0.00 -0.03 0.24 -0.01 0.08 38 1 -0.05 0.15 -0.13 0.03 0.00 0.02 0.04 0.01 -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 0.06 -0.00 0.01 0.06 0.03 0.01 42 1 0.06 0.01 -0.07 -0.12 -0.08 0.18 0.16 -0.02 -0.01 43 1 0.00 0.02 0.03 0.09 -0.11 -0.11 0.01 -0.05 -0.01 25 26 27 A A A Frequencies -- 376.4166 398.4938 404.8386 Red. masses -- 7.8265 4.4797 2.9074 Frc consts -- 0.6534 0.4191 0.2807 IR Inten -- 5.1088 48.2263 0.1304 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 -0.13 0.09 0.00 -0.00 0.00 3 9 -0.05 0.05 0.20 -0.06 -0.08 0.00 0.00 0.00 0.00 4 8 0.01 0.04 -0.03 0.07 -0.11 0.13 -0.01 -0.01 0.01 5 1 -0.00 0.06 0.06 0.11 -0.16 -0.27 -0.01 -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 0.01 -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 -0.01 0.02 -0.01 14 6 0.02 0.03 0.01 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 -0.10 0.01 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.01 17 6 -0.24 -0.05 0.08 -0.06 0.16 -0.00 0.00 0.00 -0.00 18 6 -0.27 -0.05 0.21 -0.08 0.17 -0.08 -0.00 0.00 0.00 19 6 0.29 -0.09 -0.22 -0.02 0.12 -0.06 0.00 -0.00 0.00 20 6 0.29 0.01 -0.15 -0.01 0.01 -0.11 0.00 -0.00 0.00 21 6 0.06 0.01 0.01 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 0.04 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 -0.04 -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 0.05 -0.09 -0.05 -0.01 0.01 0.00 33 1 -0.03 -0.01 -0.01 -0.05 0.10 0.12 0.01 -0.01 -0.01 34 1 -0.07 0.00 0.10 -0.17 0.13 -0.11 0.01 0.00 -0.01 35 1 -0.45 0.03 0.44 -0.06 0.19 -0.08 -0.00 0.01 0.01 36 1 0.09 0.00 0.04 0.08 -0.03 -0.05 0.00 -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 0.01 -0.02 -0.02 0.03 -0.45 -0.08 -0.09 39 1 0.01 0.00 0.01 0.03 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 -0.08 -0.09 41 1 0.01 -0.00 -0.00 0.04 -0.03 -0.00 0.42 0.08 0.09 42 1 0.03 0.01 -0.02 0.23 -0.26 0.32 -0.06 0.04 -0.05 43 1 0.02 0.01 -0.00 -0.07 -0.44 -0.17 0.01 0.07 0.03 28 29 30 A A A Frequencies -- 410.9165 438.4974 441.4021 Red. masses -- 2.4432 8.1704 6.6165 Frc consts -- 0.2431 0.9256 0.7595 IR Inten -- 1.4062 236.8654 45.5022 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 -0.04 0.05 -0.02 0.06 -0.07 2 9 0.03 -0.07 0.04 0.16 0.20 0.14 0.08 0.10 0.07 3 9 0.02 -0.00 0.00 -0.20 -0.09 -0.15 -0.11 -0.03 -0.09 4 8 -0.04 -0.09 0.07 -0.09 0.02 -0.04 0.00 -0.03 -0.07 5 1 -0.03 -0.09 -0.10 -0.12 0.16 0.01 0.02 -0.05 -0.28 6 7 -0.01 0.02 -0.03 0.02 0.01 0.01 -0.01 -0.01 -0.03 7 7 0.02 -0.04 0.05 -0.04 -0.01 0.04 0.04 0.00 -0.04 8 7 0.04 -0.06 0.02 -0.03 -0.02 0.01 0.03 0.01 -0.01 9 7 -0.03 0.01 -0.00 -0.01 0.07 -0.10 0.03 -0.12 0.18 10 7 0.01 0.00 0.00 -0.03 -0.02 0.02 0.07 0.03 -0.05 11 6 -0.02 0.03 0.02 0.00 0.01 0.03 -0.01 -0.01 -0.04 12 6 0.04 -0.04 -0.03 -0.03 -0.02 0.00 0.04 0.01 -0.02 13 6 -0.10 0.14 -0.05 0.01 0.07 -0.02 -0.01 -0.02 0.02 14 6 -0.05 -0.08 -0.00 0.05 -0.01 -0.04 -0.04 -0.01 0.05 15 6 -0.02 -0.01 -0.00 0.06 -0.08 -0.02 -0.00 -0.05 0.04 16 6 0.02 0.05 -0.06 0.04 -0.16 0.11 0.06 -0.06 0.02 17 6 -0.02 0.07 -0.03 0.11 0.01 0.24 0.05 0.02 0.11 18 6 -0.04 0.07 -0.01 -0.00 -0.02 0.10 -0.04 0.01 0.06 19 6 0.03 0.01 -0.01 0.04 0.17 -0.12 0.06 0.05 -0.10 20 6 0.02 -0.01 -0.01 -0.05 -0.09 -0.22 -0.02 -0.06 -0.11 21 6 0.09 -0.04 0.02 0.05 -0.02 -0.06 -0.09 0.01 0.10 22 6 0.01 0.00 0.01 -0.01 -0.01 -0.07 0.02 0.01 0.13 23 6 0.03 0.00 -0.01 -0.06 0.10 -0.02 0.10 -0.16 0.02 24 6 -0.03 0.00 -0.01 0.02 0.10 -0.05 -0.05 -0.15 0.10 25 6 -0.03 -0.01 -0.00 0.08 -0.07 0.03 -0.17 0.11 -0.03 26 6 0.03 0.00 0.01 -0.01 -0.07 0.05 0.01 0.11 -0.07 27 6 -0.00 0.00 0.00 -0.05 -0.01 0.03 0.10 0.01 -0.04 28 6 -0.02 -0.00 -0.00 0.03 0.02 0.01 -0.05 -0.04 -0.03 29 6 0.03 0.01 0.01 -0.03 -0.05 -0.04 0.06 0.09 0.07 30 6 -0.01 -0.01 -0.00 0.01 -0.10 0.00 -0.02 0.17 0.00 31 6 -0.03 -0.00 -0.01 0.06 0.09 0.01 -0.12 -0.15 -0.03 32 1 -0.06 0.07 0.04 0.02 0.03 0.04 -0.03 -0.02 -0.05 33 1 0.06 -0.07 -0.08 -0.05 -0.03 -0.02 0.06 0.01 -0.02 34 1 0.01 0.05 -0.11 -0.00 -0.16 0.02 0.06 -0.06 -0.08 35 1 -0.03 0.12 0.03 -0.13 -0.25 0.05 -0.13 -0.09 0.07 36 1 0.23 -0.04 0.01 0.08 -0.02 -0.06 -0.17 0.02 0.04 37 1 0.08 0.00 0.00 -0.10 0.16 0.06 0.19 -0.26 -0.10 38 1 0.07 0.01 0.02 -0.06 -0.09 0.11 0.12 0.14 -0.17 39 1 -0.00 0.00 0.00 -0.12 0.01 0.05 0.23 -0.01 -0.05 40 1 0.08 0.01 0.01 -0.08 -0.05 -0.12 0.17 0.10 0.21 41 1 -0.01 -0.01 -0.00 -0.03 -0.14 -0.03 0.06 0.23 0.05 42 1 -0.44 0.30 -0.35 -0.15 0.15 -0.18 0.02 -0.04 0.06 43 1 0.12 0.53 0.17 0.14 0.26 0.07 -0.03 -0.06 -0.01 31 32 33 A A A Frequencies -- 463.7793 486.6074 508.7746 Red. masses -- 5.6336 4.9324 1.2474 Frc consts -- 0.7139 0.6881 0.1902 IR Inten -- 3.1928 13.7462 45.9006 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 0.00 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 0.03 -0.10 0.13 0.29 -0.02 -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 0.07 -0.02 -0.06 0.05 0.00 -0.01 -0.01 10 7 -0.10 -0.01 -0.06 -0.01 0.00 -0.02 -0.00 0.02 0.03 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 -0.01 0.01 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 -0.05 -0.00 0.06 0.24 -0.06 -0.19 -0.02 0.01 0.01 16 6 0.05 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 -0.00 19 6 0.05 -0.01 -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 0.05 -0.01 0.09 -0.01 0.01 -0.01 0.01 0.01 -0.01 22 6 -0.11 -0.00 0.04 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.09 -0.04 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.08 0.07 -0.00 -0.06 0.04 0.01 -0.02 -0.01 25 6 0.27 0.12 0.06 0.02 0.04 0.01 -0.00 -0.01 -0.03 26 6 0.02 0.06 -0.03 0.01 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 -0.02 28 6 0.09 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 -0.01 30 6 0.01 0.10 0.01 -0.00 0.05 0.00 0.00 -0.01 -0.02 31 6 0.29 -0.03 0.06 0.04 -0.04 0.01 -0.02 -0.00 0.03 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 -0.10 -0.46 0.01 0.24 -0.03 0.01 0.10 35 1 -0.11 0.05 0.06 0.22 0.04 -0.20 -0.11 0.02 0.06 36 1 0.16 -0.01 0.10 -0.06 0.01 -0.03 -0.01 0.01 -0.04 37 1 -0.19 -0.15 -0.14 -0.00 -0.11 -0.04 0.02 -0.03 -0.00 38 1 -0.12 0.04 -0.12 -0.00 0.03 -0.04 0.00 0.01 -0.02 39 1 -0.40 -0.09 -0.13 -0.04 -0.01 -0.02 0.03 -0.01 -0.04 40 1 -0.44 -0.04 -0.00 -0.06 0.01 0.04 0.03 -0.01 -0.03 41 1 -0.16 0.09 -0.01 -0.02 0.05 0.00 0.00 0.00 -0.01 42 1 -0.03 0.00 0.00 -0.10 0.14 -0.15 -0.03 -0.01 0.00 43 1 0.02 0.01 0.00 0.20 0.23 0.05 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 533.8075 537.5592 556.9630 Red. masses -- 6.7374 5.7354 6.0653 Frc consts -- 1.1311 0.9765 1.1086 IR Inten -- 55.0378 595.8496 5.5117 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.21 0.14 0.01 -0.01 -0.04 -0.06 -0.06 0.01 2 9 -0.02 0.01 -0.03 -0.05 0.03 -0.05 0.02 0.00 0.04 3 9 0.04 -0.01 0.03 0.07 -0.05 0.09 -0.02 0.04 0.00 4 8 -0.01 -0.02 0.06 0.06 -0.10 0.06 0.07 0.01 -0.03 5 1 0.02 0.00 -0.60 0.09 -0.30 0.25 0.12 -0.22 -0.15 6 7 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.03 -0.01 -0.02 7 7 -0.01 0.00 0.01 0.03 0.01 -0.00 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 -0.14 -0.03 -0.00 -0.01 0.01 -0.13 0.05 -0.00 10 7 -0.06 0.08 0.18 0.02 -0.04 -0.10 -0.10 0.00 0.05 11 6 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 12 6 -0.01 -0.00 0.01 0.03 0.01 0.01 0.05 0.01 -0.01 13 6 -0.00 0.00 -0.02 -0.12 -0.03 -0.02 -0.17 -0.04 -0.00 14 6 -0.00 -0.02 -0.06 -0.10 -0.03 -0.06 -0.16 0.06 -0.02 15 6 -0.00 0.07 -0.04 -0.00 0.16 -0.10 -0.03 -0.03 -0.03 16 6 0.01 -0.04 0.03 0.03 -0.07 0.07 -0.02 -0.04 -0.01 17 6 -0.01 -0.07 0.03 0.06 -0.14 0.01 0.05 -0.00 -0.01 18 6 0.04 -0.07 0.03 0.04 -0.14 0.05 0.03 -0.01 0.04 19 6 -0.03 0.13 -0.03 -0.13 0.29 -0.04 -0.02 -0.01 0.08 20 6 -0.03 0.10 -0.02 0.02 0.21 -0.13 0.11 -0.04 -0.07 21 6 0.03 -0.08 -0.06 0.05 -0.07 -0.02 0.02 0.12 0.06 22 6 -0.02 -0.06 -0.04 -0.02 -0.02 -0.00 0.31 0.07 0.11 23 6 -0.02 -0.13 0.07 0.01 0.01 -0.04 0.09 0.01 0.02 24 6 0.00 -0.12 -0.05 -0.03 0.02 0.04 -0.14 0.01 -0.06 25 6 0.05 -0.04 -0.15 -0.01 0.03 0.09 -0.02 -0.03 -0.05 26 6 0.04 0.03 -0.15 -0.01 -0.00 0.08 0.11 0.01 -0.03 27 6 0.01 0.03 -0.14 -0.02 -0.01 0.07 -0.07 -0.01 -0.07 28 6 -0.02 0.02 0.06 0.01 -0.01 -0.03 -0.12 -0.01 -0.01 29 6 0.02 -0.10 -0.08 -0.02 0.06 0.04 -0.06 -0.05 -0.05 30 6 0.05 -0.07 -0.11 -0.02 0.06 0.06 0.10 -0.02 -0.01 31 6 -0.02 0.02 0.19 0.03 -0.03 -0.09 0.21 0.08 0.09 32 1 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 -0.02 -0.00 0.01 0.05 0.01 0.02 0.11 0.00 0.00 34 1 0.12 -0.04 0.03 0.07 -0.07 0.33 -0.12 -0.04 0.04 35 1 0.05 -0.17 -0.06 -0.02 -0.37 -0.07 0.01 -0.01 0.06 36 1 0.13 -0.09 0.00 0.26 -0.07 0.00 -0.15 0.13 0.01 37 1 0.00 -0.20 -0.02 0.08 -0.01 -0.04 0.22 0.04 0.11 38 1 0.03 0.02 -0.10 -0.02 0.00 0.05 0.26 0.03 0.02 39 1 0.04 -0.08 -0.22 -0.05 0.04 0.11 0.03 -0.03 -0.08 40 1 0.04 -0.08 -0.20 -0.05 0.04 0.11 0.04 -0.03 -0.07 41 1 0.03 -0.03 -0.08 -0.02 0.03 0.04 0.25 0.02 0.03 42 1 -0.02 0.01 -0.03 -0.14 -0.04 0.03 -0.02 -0.11 0.14 43 1 -0.00 0.02 -0.01 -0.16 -0.05 -0.01 -0.35 -0.19 -0.01 37 38 39 A A A Frequencies -- 564.4714 569.8864 579.9983 Red. masses -- 4.7434 6.4983 3.5653 Frc consts -- 0.8905 1.2434 0.7066 IR Inten -- 11.1066 12.5174 70.7175 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.08 -0.02 0.02 0.02 0.00 0.01 0.04 0.01 2 9 0.02 -0.01 -0.03 -0.01 0.00 0.02 -0.04 -0.01 0.02 3 9 0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.03 0.00 -0.00 4 8 -0.05 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.03 0.02 5 1 -0.09 0.15 0.29 0.03 -0.03 -0.13 -0.02 0.09 -0.18 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 -0.03 -0.09 -0.06 0.03 -0.04 0.01 0.08 -0.04 -0.03 10 7 -0.03 -0.07 -0.07 0.02 -0.12 0.06 -0.05 -0.01 -0.06 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 0.02 0.00 -0.00 -0.02 -0.00 0.01 13 6 0.11 0.02 -0.01 -0.03 -0.01 0.00 0.05 0.01 -0.01 14 6 0.10 -0.03 -0.05 -0.03 0.02 0.02 0.05 0.00 -0.02 15 6 0.03 0.01 -0.02 -0.03 -0.01 0.03 -0.06 -0.01 0.06 16 6 0.04 0.00 -0.02 -0.03 0.01 0.02 -0.08 0.02 0.03 17 6 -0.15 0.01 0.10 0.11 0.00 -0.08 0.22 -0.00 -0.18 18 6 0.01 0.00 -0.02 -0.02 0.00 0.02 -0.03 0.01 0.05 19 6 0.05 0.01 -0.05 -0.02 -0.02 0.02 0.03 -0.01 -0.00 20 6 -0.14 0.03 0.11 0.07 -0.02 -0.05 0.03 -0.01 -0.02 21 6 -0.04 -0.07 -0.11 0.01 0.01 0.04 0.01 -0.04 -0.05 22 6 0.20 -0.06 -0.01 -0.08 -0.02 -0.02 -0.08 -0.05 -0.07 23 6 0.05 -0.03 0.03 -0.02 -0.03 0.01 0.00 0.01 0.02 24 6 -0.08 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.00 0.00 25 6 -0.07 0.04 0.04 0.00 0.12 -0.05 -0.12 -0.03 0.01 26 6 0.04 0.04 0.08 -0.02 0.10 -0.04 0.02 -0.01 0.05 27 6 -0.05 -0.06 0.09 0.02 -0.19 0.11 -0.02 0.02 0.02 28 6 -0.09 -0.06 -0.02 0.03 -0.15 0.07 -0.14 -0.01 -0.05 29 6 -0.05 -0.02 0.04 0.04 -0.22 0.05 -0.02 0.05 0.01 30 6 0.04 0.06 0.04 -0.01 0.09 -0.06 0.03 0.01 0.04 31 6 0.16 0.12 -0.08 -0.08 0.47 -0.19 0.17 -0.05 0.03 32 1 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.02 33 1 -0.10 0.00 0.01 0.03 -0.00 -0.00 -0.05 0.00 0.01 34 1 0.26 -0.00 -0.13 -0.19 0.01 0.09 -0.32 0.02 0.15 35 1 0.22 0.02 -0.20 -0.19 0.00 0.17 -0.39 0.02 0.38 36 1 -0.35 -0.07 -0.17 0.13 -0.00 0.09 0.11 -0.04 0.00 37 1 0.12 -0.08 -0.03 -0.03 -0.05 -0.03 -0.03 -0.01 -0.01 38 1 0.19 0.07 0.04 -0.02 0.12 -0.22 0.27 0.04 0.12 39 1 0.05 -0.03 0.12 0.05 -0.33 -0.00 0.21 0.11 0.11 40 1 0.05 -0.02 0.15 -0.02 -0.25 0.21 0.20 0.09 0.06 41 1 0.17 0.11 0.09 -0.09 0.22 0.04 0.28 0.02 0.07 42 1 0.02 0.06 -0.09 0.01 -0.02 0.03 0.06 0.01 -0.03 43 1 0.20 0.11 -0.00 -0.07 -0.04 -0.00 0.06 0.02 -0.01 40 41 42 A A A Frequencies -- 582.9006 596.6744 625.0830 Red. masses -- 4.7337 4.4665 7.6114 Frc consts -- 0.9476 0.9369 1.7522 IR Inten -- 24.5331 55.9433 599.3168 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 0.02 -0.02 -0.01 -0.04 -0.00 -0.11 0.00 2 9 -0.01 -0.03 0.03 -0.04 0.05 -0.02 -0.09 -0.16 -0.09 3 9 -0.03 0.05 -0.03 0.03 -0.08 0.05 -0.03 0.05 -0.06 4 8 0.01 0.05 0.02 -0.06 -0.07 -0.01 -0.06 -0.08 -0.03 5 1 0.03 0.02 -0.09 -0.08 0.12 -0.28 -0.10 0.12 0.08 6 7 0.00 0.00 0.02 0.02 -0.00 -0.01 0.04 0.00 0.01 7 7 -0.01 0.00 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 -0.08 -0.12 -0.10 -0.08 0.07 0.01 -0.05 0.09 0.15 10 7 0.08 -0.00 -0.05 0.01 0.01 0.04 -0.01 0.01 0.05 11 6 0.00 0.00 0.02 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.01 -0.00 0.02 -0.02 0.00 -0.01 -0.08 0.00 -0.00 13 6 -0.03 -0.01 -0.05 0.12 0.03 0.04 0.18 0.01 0.02 14 6 -0.02 0.04 -0.10 0.09 -0.07 0.10 0.11 -0.06 -0.01 15 6 -0.08 -0.05 -0.01 0.03 0.07 0.12 -0.01 -0.06 -0.07 16 6 -0.07 -0.04 -0.03 0.01 0.11 0.11 -0.10 -0.10 -0.06 17 6 0.11 0.00 -0.09 0.14 -0.02 -0.10 0.02 -0.05 -0.11 18 6 0.03 0.03 0.09 -0.11 -0.05 -0.09 0.12 0.05 0.22 19 6 0.07 0.01 0.05 -0.09 -0.04 -0.10 0.16 0.36 0.05 20 6 0.02 -0.04 0.02 -0.00 0.07 -0.05 -0.12 0.03 0.05 21 6 0.04 0.01 -0.09 -0.09 -0.08 0.04 -0.03 0.09 0.00 22 6 0.23 -0.05 -0.04 0.19 -0.02 0.13 0.01 0.18 0.11 23 6 0.00 -0.04 0.03 0.03 0.04 -0.01 0.01 -0.04 -0.03 24 6 -0.05 -0.03 -0.00 -0.04 0.03 -0.02 -0.00 -0.02 0.04 25 6 0.13 0.03 0.07 0.06 -0.00 -0.01 0.01 0.01 -0.03 26 6 -0.03 -0.00 0.06 0.02 -0.02 -0.03 0.01 0.02 -0.06 27 6 -0.01 0.01 0.06 -0.00 0.00 -0.04 0.01 -0.01 -0.05 28 6 0.17 0.03 0.02 0.06 0.02 0.02 0.01 -0.01 0.01 29 6 -0.01 0.05 0.03 -0.00 -0.01 -0.02 0.01 -0.04 -0.03 30 6 -0.05 0.02 0.03 0.01 -0.02 -0.01 0.01 0.01 -0.05 31 6 -0.15 -0.10 -0.07 -0.06 0.01 0.01 -0.02 0.04 0.03 32 1 0.01 0.00 0.02 0.01 0.00 -0.01 0.03 0.00 0.01 33 1 -0.03 0.00 0.03 -0.05 -0.00 -0.02 -0.21 0.01 -0.02 34 1 -0.22 -0.04 0.02 -0.08 0.11 0.21 -0.20 -0.10 0.00 35 1 -0.15 0.07 0.28 -0.33 -0.13 0.05 0.04 0.08 0.31 36 1 -0.11 0.01 -0.07 -0.44 -0.07 -0.08 -0.06 0.12 -0.19 37 1 0.11 -0.08 -0.01 0.03 0.07 0.02 -0.02 -0.02 0.00 38 1 -0.35 -0.06 0.00 -0.10 -0.04 -0.05 0.00 0.02 -0.09 39 1 -0.33 -0.00 0.03 -0.12 -0.03 -0.08 0.00 -0.07 -0.09 40 1 -0.30 -0.01 0.00 -0.11 -0.03 -0.07 -0.02 -0.04 -0.04 41 1 -0.33 -0.06 -0.05 -0.10 -0.04 -0.03 -0.01 0.03 -0.03 42 1 0.06 -0.05 0.02 -0.03 0.09 -0.08 0.03 0.08 -0.10 43 1 -0.14 -0.09 -0.03 0.29 0.17 0.04 0.34 0.15 0.03 43 44 45 A A A Frequencies -- 652.3188 661.6839 673.0692 Red. masses -- 6.6183 6.6186 3.4972 Frc consts -- 1.6593 1.7073 0.9334 IR Inten -- 214.1674 209.7690 20.4212 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.05 -0.01 -0.06 0.05 -0.01 -0.00 0.01 2 9 0.03 0.06 0.04 0.04 0.06 0.05 -0.01 -0.01 -0.01 3 9 0.04 -0.02 0.05 0.05 -0.01 0.04 -0.00 -0.00 0.00 4 8 -0.01 -0.08 0.00 -0.01 -0.07 0.01 -0.01 -0.02 -0.01 5 1 0.00 -0.07 -0.28 0.01 -0.08 -0.22 -0.02 0.04 -0.09 6 7 0.01 0.00 0.03 0.04 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 0.04 -0.00 -0.00 0.09 -0.00 0.00 -0.16 0.00 -0.04 9 7 -0.04 -0.01 0.01 0.03 -0.06 0.04 -0.16 -0.03 -0.04 10 7 0.00 0.03 -0.03 0.01 -0.04 -0.00 -0.00 -0.01 -0.00 11 6 0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.01 0.03 12 6 -0.04 0.00 0.02 -0.07 0.00 0.01 0.12 -0.01 0.04 13 6 -0.02 -0.02 -0.05 -0.02 -0.02 -0.04 -0.00 -0.01 -0.06 14 6 0.01 -0.03 -0.07 0.00 -0.02 -0.08 0.04 -0.02 0.00 15 6 0.04 0.03 -0.02 0.06 0.02 -0.05 0.00 -0.00 0.02 16 6 -0.00 0.04 0.05 -0.02 0.03 0.04 -0.00 0.00 0.01 17 6 0.04 -0.00 0.01 0.05 0.00 0.00 -0.00 -0.01 -0.01 18 6 -0.07 -0.04 -0.07 -0.07 -0.04 -0.06 0.01 0.00 0.00 19 6 -0.02 -0.10 -0.08 -0.01 -0.11 -0.08 -0.00 0.03 0.00 20 6 -0.07 0.04 0.05 -0.09 0.04 0.08 0.00 0.00 -0.01 21 6 0.04 0.23 -0.12 0.03 0.22 -0.12 0.03 0.06 -0.01 22 6 0.02 0.21 -0.07 -0.02 0.19 -0.08 0.08 0.03 -0.00 23 6 -0.02 -0.06 0.03 0.00 -0.12 0.04 -0.03 -0.03 -0.00 24 6 0.05 -0.06 0.02 -0.04 -0.09 0.00 0.25 -0.01 0.07 25 6 -0.01 0.06 -0.03 0.01 -0.04 0.02 0.00 -0.00 0.00 26 6 -0.08 0.21 0.13 0.07 -0.16 -0.12 -0.07 -0.04 -0.04 27 6 -0.04 -0.02 0.22 0.03 0.02 -0.20 0.05 0.01 -0.02 28 6 -0.00 -0.05 0.02 0.01 0.04 -0.01 -0.07 -0.01 -0.02 29 6 0.06 -0.15 -0.12 -0.07 0.16 0.16 0.03 0.04 0.04 30 6 0.03 0.07 -0.23 -0.03 -0.03 0.24 -0.07 -0.01 0.03 31 6 0.02 -0.18 0.06 -0.02 0.17 -0.09 0.01 0.03 -0.02 32 1 0.01 -0.00 0.02 0.00 -0.00 0.01 0.07 -0.00 0.03 33 1 -0.12 0.02 0.03 -0.22 0.02 0.01 0.44 -0.02 0.10 34 1 0.00 0.04 0.04 -0.05 0.03 0.06 0.03 0.00 -0.01 35 1 -0.14 -0.09 -0.05 -0.13 -0.08 -0.03 -0.00 -0.00 0.01 36 1 0.12 0.25 -0.29 0.20 0.24 -0.24 -0.18 0.07 -0.10 37 1 -0.14 -0.04 0.03 0.07 -0.15 0.01 -0.57 -0.03 -0.15 38 1 -0.04 0.23 0.08 0.03 -0.17 -0.08 0.09 -0.01 -0.01 39 1 0.01 -0.06 0.20 -0.03 0.04 -0.19 0.26 0.05 0.02 40 1 0.07 -0.15 -0.05 -0.12 0.15 0.13 0.22 0.07 0.09 41 1 0.04 0.12 -0.19 -0.06 -0.05 0.22 0.05 0.01 0.06 42 1 -0.09 0.01 -0.07 -0.08 0.00 -0.05 -0.02 -0.00 -0.09 43 1 0.01 0.05 -0.01 -0.01 0.04 0.01 0.08 0.01 -0.10 46 47 48 A A A Frequencies -- 675.6872 696.8549 698.1493 Red. masses -- 3.7534 5.7998 3.8170 Frc consts -- 1.0096 1.6594 1.0961 IR Inten -- 8.3709 66.9433 21.4032 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 -0.02 0.04 -0.00 -0.00 0.01 2 9 0.00 0.00 0.00 -0.04 -0.03 -0.05 -0.01 -0.01 -0.01 3 9 -0.00 0.01 0.01 -0.04 -0.01 0.02 -0.01 -0.00 -0.00 4 8 0.01 0.00 0.00 -0.02 -0.06 -0.02 -0.01 -0.02 -0.01 5 1 0.02 -0.06 0.01 -0.05 0.04 0.05 -0.01 0.02 -0.00 6 7 0.14 -0.02 -0.01 -0.05 0.01 0.02 0.24 -0.01 0.05 7 7 -0.12 0.00 -0.04 -0.05 0.01 0.02 0.25 -0.00 0.04 8 7 0.23 -0.01 0.05 0.01 -0.00 -0.02 -0.12 0.00 -0.03 9 7 -0.12 -0.01 -0.04 0.07 -0.04 -0.02 0.02 -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 -0.02 -0.00 -0.03 0.05 0.01 0.03 -0.27 0.01 -0.02 12 6 -0.17 0.02 -0.04 0.02 -0.01 0.02 -0.09 0.01 0.01 13 6 -0.03 0.00 0.04 0.09 -0.00 -0.05 0.01 -0.01 -0.02 14 6 -0.05 0.02 -0.01 0.07 -0.04 0.02 0.02 -0.01 0.01 15 6 -0.07 0.01 0.04 -0.25 0.01 0.29 -0.01 -0.00 0.03 16 6 0.03 -0.01 -0.02 0.09 0.03 -0.03 0.01 0.01 0.00 17 6 -0.02 0.00 0.02 -0.09 -0.01 0.05 -0.01 -0.00 0.00 18 6 0.02 -0.00 -0.01 0.08 0.02 -0.06 0.01 0.00 -0.00 19 6 -0.03 0.00 0.03 -0.11 0.08 0.09 -0.01 0.02 0.01 20 6 0.07 -0.01 -0.06 0.25 -0.04 -0.22 0.02 -0.00 -0.02 21 6 0.03 -0.02 0.04 -0.01 0.13 -0.07 -0.00 0.03 -0.01 22 6 0.05 -0.03 0.02 -0.02 0.08 -0.08 -0.00 0.01 -0.02 23 6 -0.02 0.01 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 24 6 0.20 0.02 0.05 -0.07 -0.03 -0.04 -0.02 -0.01 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 26 6 -0.06 -0.02 -0.02 0.03 0.01 0.02 0.01 0.00 0.00 27 6 0.04 0.01 -0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 28 6 -0.06 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 29 6 0.03 0.01 0.01 -0.02 0.01 0.02 -0.01 0.00 0.00 30 6 -0.05 -0.01 -0.00 0.02 0.00 0.03 0.00 0.00 0.01 31 6 0.01 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 32 1 -0.12 0.00 -0.04 0.17 -0.01 0.04 -0.82 0.03 -0.09 33 1 -0.63 0.03 -0.11 0.07 -0.00 0.05 -0.25 0.03 0.01 34 1 0.09 -0.01 -0.05 0.54 0.02 -0.27 0.05 0.01 -0.02 35 1 0.04 -0.01 -0.03 0.01 0.02 0.01 0.00 0.01 0.00 36 1 -0.09 -0.02 0.04 -0.11 0.15 -0.20 -0.03 0.03 -0.04 37 1 -0.42 0.01 -0.11 0.15 -0.05 0.03 0.03 -0.01 0.01 38 1 0.07 0.01 -0.00 -0.02 0.00 0.03 -0.00 0.00 0.01 39 1 0.20 0.04 0.03 -0.09 -0.00 -0.00 -0.02 0.00 0.00 40 1 0.19 0.04 0.05 -0.09 -0.01 0.01 -0.02 -0.00 0.00 41 1 0.04 0.01 0.02 -0.01 0.01 0.03 -0.00 0.00 0.01 42 1 -0.02 -0.01 0.10 0.06 0.01 -0.10 0.01 -0.00 -0.06 43 1 -0.13 -0.01 0.11 0.16 0.04 -0.06 0.06 -0.00 -0.05 49 50 51 A A A Frequencies -- 729.4042 742.7057 778.3022 Red. masses -- 6.9610 2.9173 6.6391 Frc consts -- 2.1820 0.9481 2.3695 IR Inten -- 187.8802 6.1055 18.9140 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 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 -0.17 -0.15 -0.17 4 8 -0.01 -0.12 -0.09 0.00 -0.00 -0.00 0.03 0.03 0.02 5 1 -0.01 -0.15 -0.06 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 0.04 0.03 8 7 -0.02 0.02 0.08 0.00 0.00 0.01 0.08 -0.01 -0.04 9 7 0.06 -0.16 -0.18 -0.02 -0.01 -0.02 0.01 0.02 0.02 10 7 0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.01 11 6 0.02 -0.03 -0.10 0.00 -0.00 -0.01 -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 0.30 -0.01 -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 -0.05 15 6 0.15 -0.01 0.03 0.01 0.00 -0.01 0.21 0.12 0.09 16 6 0.03 0.06 0.06 0.00 0.00 0.00 0.12 0.30 0.15 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 0.04 0.00 0.00 0.01 0.10 -0.03 0.12 19 6 0.04 0.09 0.00 0.00 0.01 0.00 0.08 -0.05 0.09 20 6 -0.06 -0.00 0.03 -0.01 0.00 0.00 0.01 -0.02 0.05 21 6 -0.01 0.29 0.12 0.02 0.01 0.02 0.01 -0.02 -0.02 22 6 0.05 -0.08 -0.14 -0.02 -0.01 -0.01 -0.02 0.01 0.00 23 6 -0.01 0.03 0.01 0.08 0.01 0.02 0.00 -0.01 0.00 24 6 -0.00 0.03 -0.08 0.07 0.01 0.01 -0.01 -0.00 0.01 25 6 0.03 -0.01 -0.01 -0.21 -0.04 -0.04 0.00 0.00 0.01 26 6 -0.03 0.02 0.04 0.09 0.01 0.02 0.00 -0.01 -0.00 27 6 0.00 0.03 0.05 -0.12 -0.02 -0.02 0.00 -0.01 -0.00 28 6 -0.04 0.00 0.00 0.22 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 0.01 -0.00 30 6 -0.02 -0.04 0.04 0.11 0.02 0.03 -0.00 0.01 -0.01 31 6 0.02 -0.02 -0.03 -0.06 -0.01 -0.01 0.00 0.00 0.01 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 0.09 34 1 -0.06 0.07 0.15 -0.02 0.00 0.02 0.20 0.30 0.42 35 1 0.05 0.04 0.02 0.01 0.00 -0.00 0.17 0.14 0.18 36 1 0.04 0.27 0.21 -0.05 0.01 0.01 -0.14 -0.02 -0.01 37 1 0.09 0.03 0.02 -0.63 0.02 -0.15 0.00 -0.01 -0.00 38 1 -0.07 -0.00 0.09 0.39 0.07 0.08 -0.02 -0.01 -0.02 39 1 0.02 0.05 0.07 -0.22 -0.03 -0.04 -0.00 -0.01 -0.00 40 1 0.04 0.01 0.03 -0.26 -0.04 -0.06 -0.00 0.00 -0.00 41 1 -0.05 -0.02 0.05 0.34 0.05 0.07 -0.02 -0.00 -0.02 42 1 -0.20 0.08 0.25 -0.02 0.00 0.02 -0.15 -0.07 -0.17 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 -- 785.9832 798.0123 801.6642 Red. masses -- 6.6987 2.0299 2.7636 Frc consts -- 2.4382 0.7616 1.0464 IR Inten -- 15.7765 65.6912 35.9724 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.04 0.01 -0.01 0.00 -0.00 -0.02 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 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 4 8 0.01 0.07 0.03 0.00 0.02 0.01 0.01 0.05 0.03 5 1 0.02 0.05 0.00 0.00 0.02 0.00 0.01 0.05 0.05 6 7 0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.01 -0.02 -0.07 7 7 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.02 -0.03 -0.03 8 7 -0.03 0.01 0.03 -0.03 0.01 0.02 -0.06 0.02 0.06 9 7 -0.04 0.16 0.04 -0.04 -0.00 0.00 -0.01 0.02 0.03 10 7 0.05 -0.06 -0.17 -0.00 0.01 0.03 -0.01 0.01 0.04 11 6 -0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.05 12 6 0.00 0.01 -0.03 0.00 0.01 -0.02 -0.00 0.03 -0.04 13 6 -0.01 0.03 0.12 0.00 0.02 0.08 -0.01 0.05 0.19 14 6 -0.01 -0.01 -0.03 -0.00 -0.01 -0.03 0.00 -0.02 -0.07 15 6 -0.01 0.02 0.01 -0.00 0.02 0.01 -0.01 0.03 0.02 16 6 0.00 0.03 0.01 -0.00 0.03 0.02 -0.01 0.05 0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 0.02 -0.01 0.01 0.02 -0.00 -0.00 0.04 -0.01 0.00 19 6 0.01 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 20 6 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 21 6 -0.01 -0.15 -0.07 -0.01 -0.03 -0.07 0.01 -0.08 -0.13 22 6 0.01 0.10 0.06 0.05 0.03 0.00 0.01 0.08 -0.01 23 6 -0.01 -0.15 -0.05 -0.16 -0.01 -0.04 0.11 -0.03 0.03 24 6 0.08 -0.08 -0.13 0.12 -0.00 0.05 -0.07 -0.02 0.01 25 6 0.04 -0.07 -0.18 -0.07 -0.00 0.02 0.03 0.02 0.05 26 6 -0.04 0.28 -0.00 0.02 -0.04 -0.00 0.00 -0.07 0.00 27 6 -0.04 0.21 -0.01 -0.03 -0.04 -0.01 0.03 -0.05 0.01 28 6 -0.02 0.04 0.10 0.07 0.00 -0.00 -0.03 -0.02 -0.03 29 6 -0.01 -0.15 0.15 -0.04 0.03 -0.03 0.02 0.06 -0.02 30 6 -0.00 -0.18 0.19 -0.00 0.04 -0.03 0.00 0.06 -0.05 31 6 0.03 -0.05 -0.13 -0.03 0.01 0.01 0.01 0.01 0.03 32 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.03 33 1 0.09 -0.02 -0.06 0.07 -0.01 -0.04 0.16 -0.02 -0.09 34 1 0.09 0.03 -0.00 0.13 0.03 -0.03 0.27 0.04 -0.07 35 1 0.01 0.02 0.05 -0.04 0.01 0.07 -0.07 0.03 0.13 36 1 0.21 -0.14 -0.12 0.24 -0.03 -0.07 0.32 -0.08 -0.20 37 1 0.07 -0.09 0.05 0.80 -0.02 0.20 -0.60 -0.06 -0.19 38 1 -0.08 0.25 0.25 0.21 -0.00 -0.01 -0.09 -0.08 -0.09 39 1 0.00 0.09 -0.11 0.05 -0.01 0.02 -0.03 -0.03 0.03 40 1 0.02 -0.14 0.01 0.08 0.05 0.03 -0.07 0.03 0.01 41 1 -0.08 0.07 0.39 0.24 0.04 -0.01 -0.14 -0.02 -0.12 42 1 0.01 0.02 0.15 -0.00 0.02 0.09 -0.01 0.04 0.23 43 1 -0.07 -0.01 0.12 -0.02 0.01 0.09 -0.08 0.00 0.20 55 56 57 A A A Frequencies -- 845.6668 849.6668 857.3125 Red. masses -- 1.4612 1.3554 1.6034 Frc consts -- 0.6157 0.5765 0.6943 IR Inten -- 141.0805 11.1739 147.5059 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 0.01 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 4 8 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 5 1 -0.00 -0.00 0.05 0.00 -0.01 -0.00 -0.00 0.03 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 -0.02 -0.02 0.01 0.00 -0.00 -0.02 -0.00 0.01 14 6 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 15 6 0.03 0.01 -0.06 -0.01 0.00 0.00 0.01 -0.02 0.01 16 6 -0.13 -0.01 0.08 0.01 0.00 -0.01 -0.05 0.00 0.05 17 6 0.02 -0.00 -0.02 -0.01 -0.00 0.01 0.09 0.01 -0.07 18 6 0.05 0.02 -0.04 0.00 -0.00 0.00 -0.14 0.01 0.09 19 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 20 6 -0.01 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 -0.01 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.00 -0.02 -0.03 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.00 -0.00 -0.01 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 -0.01 -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 0.04 0.01 0.01 0.00 -0.00 -0.00 29 6 0.01 -0.02 0.00 0.04 0.00 0.01 0.00 0.01 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 0.06 -0.00 -0.00 34 1 0.75 -0.02 -0.45 -0.08 0.00 0.05 0.35 -0.00 -0.20 35 1 -0.28 0.03 0.27 -0.00 -0.00 0.01 0.61 0.01 -0.59 36 1 -0.00 0.02 0.10 0.04 -0.00 0.01 -0.19 0.00 -0.07 37 1 -0.01 0.04 0.04 0.01 0.01 0.03 0.05 -0.03 -0.03 38 1 0.05 0.02 0.02 0.63 0.13 0.13 0.05 0.00 0.01 39 1 0.05 0.01 -0.01 0.60 0.11 0.13 0.04 0.01 0.03 40 1 -0.01 -0.02 -0.02 -0.25 -0.05 -0.06 -0.04 0.00 0.00 41 1 -0.02 -0.01 0.01 -0.25 -0.04 -0.05 -0.03 0.00 -0.01 42 1 -0.03 -0.01 -0.04 0.01 0.00 -0.00 -0.02 -0.00 0.03 43 1 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.03 -0.01 0.01 58 59 60 A A A Frequencies -- 863.4351 871.6216 873.1010 Red. masses -- 1.4927 1.8404 2.0952 Frc consts -- 0.6557 0.8238 0.9410 IR Inten -- 30.0560 158.4346 140.2178 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.02 2 9 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.03 3 9 -0.01 -0.00 -0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 4 8 -0.00 -0.02 0.00 -0.01 -0.05 0.00 0.02 0.07 -0.00 5 1 -0.00 -0.03 0.01 -0.01 -0.10 0.02 0.01 0.14 -0.03 6 7 0.04 0.00 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.01 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 8 7 0.05 -0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.01 9 7 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.03 0.02 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 12 6 -0.19 0.00 -0.02 0.02 -0.01 0.00 -0.02 0.02 -0.01 13 6 0.02 0.01 -0.02 0.08 0.04 -0.01 -0.11 -0.05 0.02 14 6 -0.02 0.01 -0.01 -0.05 0.02 -0.00 0.06 -0.03 -0.00 15 6 -0.00 0.01 -0.01 -0.04 0.04 -0.03 0.05 -0.06 0.05 16 6 -0.00 0.01 -0.00 -0.01 0.03 -0.02 0.01 -0.04 0.02 17 6 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.02 18 6 0.01 -0.01 0.00 -0.01 -0.03 0.05 0.00 0.04 -0.06 19 6 0.00 -0.01 0.00 0.01 -0.04 0.01 -0.01 0.05 -0.02 20 6 0.00 0.01 0.00 0.02 0.02 0.00 -0.03 -0.02 -0.01 21 6 -0.00 0.01 0.01 -0.06 0.02 -0.01 0.08 -0.03 0.01 22 6 -0.00 -0.01 0.00 0.02 -0.01 0.01 -0.03 0.02 -0.01 23 6 -0.00 0.01 0.01 0.02 0.02 0.04 0.02 -0.04 -0.03 24 6 -0.00 0.00 0.01 -0.06 0.00 0.00 -0.05 -0.01 -0.04 25 6 0.00 0.00 0.00 0.09 0.02 0.02 0.09 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.03 0.01 -0.01 -0.03 -0.02 -0.00 27 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.01 28 6 0.00 0.00 0.00 0.06 0.01 0.02 0.06 0.01 0.01 29 6 -0.00 -0.01 -0.00 -0.09 -0.03 -0.02 -0.08 0.01 -0.02 30 6 -0.00 -0.01 0.00 -0.08 -0.03 -0.01 -0.07 0.00 -0.02 31 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.03 -0.00 -0.00 32 1 0.10 -0.01 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 33 1 0.96 -0.08 0.07 -0.09 -0.00 -0.01 0.09 0.01 0.00 34 1 0.02 0.01 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.03 35 1 -0.01 -0.00 0.03 0.20 0.00 -0.11 -0.22 0.00 0.12 36 1 -0.01 0.01 0.04 0.35 0.00 0.11 -0.48 -0.01 -0.17 37 1 -0.01 0.02 0.02 -0.16 0.03 0.02 0.02 -0.05 -0.05 38 1 -0.01 0.01 0.00 0.08 0.03 0.02 0.13 0.01 0.02 39 1 -0.00 0.00 -0.01 0.10 0.02 -0.00 0.14 0.02 0.06 40 1 0.02 -0.01 -0.00 0.61 0.09 0.11 0.49 0.11 0.12 41 1 0.01 -0.00 0.01 0.48 0.07 0.11 0.40 0.08 0.07 42 1 0.04 0.00 -0.01 0.17 0.02 -0.02 -0.24 -0.02 0.03 43 1 -0.01 -0.00 -0.00 0.05 -0.02 -0.04 -0.07 0.03 0.06 61 62 63 A A A Frequencies -- 894.5874 903.0588 909.2232 Red. masses -- 2.3444 1.4073 5.2841 Frc consts -- 1.1054 0.6762 2.5737 IR Inten -- 244.2326 6.7342 51.0953 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.03 -0.01 -0.11 2 9 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.01 -0.02 3 9 0.03 0.02 0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 4 8 0.02 0.09 -0.01 -0.00 -0.01 0.00 0.02 0.09 0.01 5 1 0.04 -0.02 0.02 -0.00 0.00 -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 -0.01 0.03 -0.00 0.01 0.01 0.01 -0.01 8 7 0.04 -0.01 -0.02 0.01 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 0.03 -0.01 13 6 -0.03 -0.07 -0.06 0.00 0.01 0.01 -0.09 -0.08 0.05 14 6 -0.02 -0.04 0.08 0.00 0.00 -0.00 0.08 -0.07 -0.04 15 6 0.07 -0.07 0.07 -0.00 0.00 -0.00 0.01 -0.03 0.06 16 6 0.02 -0.04 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 -0.05 0.06 -0.05 0.00 -0.00 0.00 -0.04 0.03 0.00 19 6 -0.01 0.06 -0.02 0.00 -0.00 0.00 -0.00 0.04 -0.01 20 6 -0.02 -0.05 -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 0.00 0.01 -0.02 23 6 0.03 -0.01 -0.05 -0.00 -0.00 0.00 -0.06 0.17 0.23 24 6 0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.06 0.05 0.22 25 6 0.01 -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 0.12 -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 0.01 -0.00 -0.01 32 1 0.10 -0.03 0.00 0.97 -0.05 0.11 0.03 -0.02 -0.01 33 1 0.06 -0.00 0.05 -0.12 0.01 -0.01 -0.02 0.03 -0.01 34 1 0.04 -0.05 -0.03 0.00 0.00 -0.00 -0.11 -0.02 0.06 35 1 -0.03 0.02 -0.09 -0.00 -0.00 0.01 0.14 0.01 -0.19 36 1 0.87 -0.04 0.13 -0.04 0.00 -0.01 0.11 0.04 -0.27 37 1 -0.10 -0.03 -0.11 0.00 -0.00 0.00 -0.10 0.27 0.36 38 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.04 0.08 -0.00 39 1 -0.01 -0.00 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.24 40 1 0.00 0.02 0.02 -0.00 0.00 0.00 0.03 -0.17 -0.16 41 1 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.12 0.03 42 1 -0.15 -0.02 -0.15 0.02 0.00 0.02 -0.31 -0.01 0.01 43 1 0.10 0.05 -0.05 -0.01 -0.01 -0.00 0.01 0.09 0.12 64 65 66 A A A Frequencies -- 939.4930 950.8721 977.8830 Red. masses -- 3.5788 4.0195 6.8207 Frc consts -- 1.8611 2.1413 3.8429 IR Inten -- 641.4215 84.0659 12.5409 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.02 -0.09 -0.00 -0.00 0.00 2 9 -0.03 -0.02 -0.05 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.03 0.03 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 -0.04 0.01 0.00 0.01 -0.03 -0.01 6 7 0.00 0.01 -0.01 0.00 0.01 0.00 -0.02 0.36 0.30 7 7 -0.00 -0.07 0.03 -0.00 -0.05 0.02 0.01 -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 -0.10 0.06 0.01 0.13 -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 0.03 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 -0.02 0.15 -0.04 0.00 -0.03 0.05 14 6 -0.04 0.08 -0.12 -0.01 0.05 -0.02 -0.01 -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 0.05 -0.01 0.08 0.05 -0.07 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 -0.03 0.06 -0.07 -0.04 0.10 -0.05 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 0.01 -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 0.12 -0.18 -0.07 -0.16 0.29 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.08 0.02 -0.02 -0.07 -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 0.03 -0.02 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 -0.01 0.04 -0.05 0.02 -0.03 0.03 -0.00 0.00 -0.00 28 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.06 -0.01 -0.01 0.05 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.02 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 0.05 0.02 0.09 -0.11 -0.45 33 1 -0.02 -0.06 -0.06 -0.01 -0.06 -0.05 -0.04 -0.42 -0.32 34 1 0.06 -0.01 0.07 0.04 -0.08 0.09 -0.00 0.00 -0.00 35 1 -0.16 0.02 0.02 -0.05 0.09 -0.06 -0.00 -0.01 0.00 36 1 0.03 -0.02 0.00 0.05 -0.00 0.04 -0.06 -0.00 -0.06 37 1 0.07 0.01 -0.35 -0.13 0.01 0.54 0.01 0.00 -0.00 38 1 -0.00 0.04 -0.04 0.02 -0.03 0.07 -0.01 -0.00 -0.00 39 1 0.07 0.03 -0.06 -0.11 -0.03 0.03 0.02 0.00 -0.00 40 1 0.04 -0.06 -0.04 -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 0.47 0.00 0.28 0.35 -0.01 0.23 -0.02 -0.01 -0.02 43 1 -0.41 -0.28 -0.16 -0.34 -0.23 -0.16 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 981.1304 1001.3955 1004.5913 Red. masses -- 1.3439 1.3403 2.9972 Frc consts -- 0.7622 0.7919 1.7821 IR Inten -- 3.9317 0.9220 228.5002 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 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.11 0.59 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 0.10 -0.06 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.24 -0.06 0.16 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 0.05 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 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 0.02 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 -0.00 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 -0.01 -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 -0.03 0.08 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.05 34 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 0.01 -0.14 35 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.09 -0.04 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.22 0.00 -0.07 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.04 38 1 -0.63 -0.13 -0.11 -0.04 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.13 0.14 0.05 0.00 0.01 -0.01 -0.01 0.00 40 1 0.06 0.01 0.02 -0.62 -0.11 -0.13 0.02 0.02 0.01 41 1 -0.06 -0.01 -0.01 0.72 0.11 0.14 -0.03 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.11 -0.07 0.32 43 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.32 -0.22 -0.27 70 71 72 A A A Frequencies -- 1032.0907 1037.3792 1039.7044 Red. masses -- 3.8088 2.9424 3.1156 Frc consts -- 2.3904 1.8656 1.9843 IR Inten -- 1034.1609 14.9321 20.4666 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 0.00 0.00 0.00 0.01 3 9 0.05 0.05 0.04 0.01 0.01 0.01 0.01 0.00 -0.00 4 8 0.01 0.02 0.00 -0.00 0.02 0.00 -0.01 0.13 -0.01 5 1 -0.01 0.02 0.16 0.01 -0.05 0.02 0.09 -0.34 -0.04 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 -0.01 0.00 -0.01 -0.06 0.03 8 7 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.04 0.00 -0.00 -0.04 0.02 0.01 -0.07 -0.04 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 0.00 -0.00 0.01 0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 13 6 0.00 0.01 0.00 0.01 0.01 -0.00 0.07 0.10 -0.06 14 6 -0.01 0.00 -0.09 -0.03 -0.02 -0.01 -0.18 -0.16 0.23 15 6 0.07 -0.16 0.09 0.02 -0.03 0.01 0.02 -0.01 -0.04 16 6 -0.06 0.26 -0.08 -0.01 0.05 -0.01 -0.02 0.03 0.00 17 6 -0.05 0.00 -0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.01 18 6 0.05 -0.22 0.06 0.01 -0.04 0.01 0.02 -0.03 0.01 19 6 -0.02 0.11 -0.04 -0.00 0.02 -0.01 -0.00 0.02 -0.00 20 6 -0.06 -0.12 -0.04 -0.01 -0.02 -0.01 -0.02 -0.01 -0.00 21 6 -0.02 0.03 0.03 0.01 -0.00 0.00 0.07 -0.05 -0.03 22 6 0.00 -0.04 -0.01 -0.00 0.01 0.01 -0.01 0.09 -0.01 23 6 -0.01 -0.06 0.05 -0.00 0.04 0.01 -0.01 0.03 0.01 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -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 0.00 -0.03 0.01 27 6 -0.00 0.04 -0.02 0.01 -0.18 0.10 -0.00 0.02 -0.01 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 0.00 0.01 29 6 0.01 -0.04 0.01 -0.03 0.19 -0.05 0.00 -0.02 0.01 30 6 -0.00 0.03 -0.02 0.01 -0.17 0.10 -0.00 0.03 -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 0.00 -0.00 0.01 0.01 -0.01 0.09 0.06 33 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 34 1 -0.14 0.27 -0.43 -0.01 0.05 -0.07 0.05 0.03 -0.09 35 1 -0.12 -0.59 -0.06 -0.03 -0.11 -0.01 -0.08 -0.08 0.07 36 1 0.08 0.02 0.15 -0.01 0.00 -0.07 -0.16 0.01 -0.61 37 1 -0.03 -0.04 0.07 -0.01 0.08 0.07 -0.01 0.10 0.10 38 1 -0.02 -0.05 0.09 0.01 0.24 -0.37 -0.01 -0.04 0.08 39 1 -0.02 0.09 0.02 0.10 -0.42 -0.08 -0.01 0.06 0.02 40 1 -0.01 -0.05 0.05 0.05 0.26 -0.35 -0.01 -0.03 0.07 41 1 -0.01 0.09 0.03 0.07 -0.44 -0.10 -0.02 0.06 0.01 42 1 -0.01 0.01 0.03 0.02 0.01 0.02 0.24 0.01 0.13 43 1 -0.06 -0.03 0.01 -0.00 -0.02 -0.02 0.07 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.5766 1101.7587 1156.1067 Red. masses -- 4.2740 2.1269 1.3622 Frc consts -- 2.7952 1.5211 1.0727 IR Inten -- 55.1761 32.7202 13.4119 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 -0.02 0.09 0.00 -0.01 0.06 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 0.02 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 -0.00 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 -0.01 0.07 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.00 0.00 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 0.00 -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 0.03 -0.00 -0.02 0.05 0.07 0.00 -0.02 -0.02 23 6 -0.00 0.01 0.00 0.01 0.11 -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 -0.04 0.05 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 -0.02 -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 -0.01 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 -0.16 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 -0.00 0.02 0.02 -0.15 0.59 0.57 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.06 -0.08 0.31 -0.07 0.02 0.36 39 1 0.00 -0.00 -0.00 -0.00 -0.02 0.05 0.12 -0.29 -0.34 40 1 -0.00 0.00 0.00 -0.06 0.04 0.23 -0.10 -0.03 0.51 41 1 -0.00 -0.00 -0.00 -0.03 0.15 0.03 0.15 -0.41 -0.40 42 1 0.15 0.01 0.14 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.22 -0.03 0.15 -0.03 0.02 0.06 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1176.0425 1180.0919 1193.4549 Red. masses -- 1.6583 1.9678 1.9077 Frc consts -- 1.3513 1.6146 1.6010 IR Inten -- 73.3915 12.0655 218.8488 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 0.03 0.03 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 0.02 0.00 0.00 -0.01 -0.00 5 1 -0.04 0.14 0.02 0.02 -0.07 -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 0.06 -0.05 0.01 0.16 -0.06 0.00 -0.00 -0.00 12 6 -0.00 0.05 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 -0.04 -0.04 0.01 0.02 0.02 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.03 -0.02 -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 -0.05 -0.05 -0.07 18 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 20 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.13 -0.10 -0.14 21 6 0.01 -0.06 -0.03 -0.00 0.02 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 0.14 -0.02 0.01 0.62 0.17 0.00 -0.01 -0.01 33 1 -0.01 0.28 0.46 -0.04 0.10 0.56 0.00 0.02 0.01 34 1 -0.10 0.01 -0.18 0.04 -0.00 0.09 0.32 0.03 0.54 35 1 -0.02 -0.07 -0.01 0.02 0.05 0.01 0.24 0.57 0.27 36 1 0.02 -0.04 -0.26 -0.01 0.01 0.12 0.05 0.02 -0.20 37 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -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 0.00 -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 0.34 -0.04 -0.44 -0.20 0.03 0.30 0.01 -0.00 -0.06 43 1 -0.26 0.07 0.33 0.09 -0.01 -0.05 -0.05 -0.02 0.03 79 80 81 A A A Frequencies -- 1215.6497 1218.3579 1242.6339 Red. masses -- 1.2679 1.4612 1.6686 Frc consts -- 1.1040 1.2779 1.5181 IR Inten -- 3.9808 5.8333 17.8820 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 0.01 0.01 0.01 -0.01 -0.01 -0.01 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.01 4 8 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 -0.00 5 1 -0.00 0.01 -0.00 -0.02 0.15 -0.06 -0.02 0.06 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.09 0.06 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.08 8 7 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.04 0.06 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 10 7 -0.01 0.01 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.03 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 -0.04 14 6 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.07 0.04 15 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.07 -0.02 0.01 -0.02 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 0.01 0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.02 0.03 0.03 18 6 -0.00 -0.00 -0.00 -0.04 0.03 -0.06 0.01 0.01 0.01 19 6 -0.00 0.00 -0.00 0.05 0.05 0.05 0.01 -0.02 0.01 20 6 -0.00 -0.00 -0.00 0.04 -0.08 0.07 -0.02 -0.03 -0.02 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.03 -0.02 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 0.02 -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 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -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 -0.03 28 6 0.03 -0.04 -0.11 -0.00 0.00 0.00 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 -0.03 -0.03 -0.01 0.58 0.31 33 1 -0.00 0.00 -0.00 -0.00 0.05 0.06 0.03 -0.29 -0.56 34 1 0.01 0.00 0.02 0.37 0.02 0.62 0.01 0.01 0.01 35 1 0.00 0.01 0.00 -0.27 -0.51 -0.24 -0.06 -0.16 -0.05 36 1 -0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.03 -0.02 37 1 -0.01 0.05 0.06 0.01 -0.02 -0.03 -0.03 0.09 0.12 38 1 0.05 0.08 -0.38 -0.00 -0.00 0.01 -0.02 0.01 0.11 39 1 -0.17 0.50 0.38 0.00 -0.01 -0.00 0.01 -0.01 -0.04 40 1 -0.09 -0.11 0.51 -0.00 0.00 0.00 0.01 -0.01 -0.04 41 1 0.08 -0.28 -0.17 0.00 0.00 -0.00 -0.03 0.07 0.09 42 1 -0.00 0.00 0.00 0.08 -0.01 -0.06 -0.06 -0.02 -0.07 43 1 -0.00 -0.00 0.00 -0.04 0.01 0.04 0.09 0.03 -0.04 82 83 84 A A A Frequencies -- 1244.5738 1251.7403 1254.9339 Red. masses -- 2.6720 3.6556 2.0544 Frc consts -- 2.4385 3.3747 1.9062 IR Inten -- 53.4317 59.0420 152.4164 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 -0.00 0.01 0.01 2 9 -0.00 -0.00 -0.00 -0.07 -0.07 -0.09 -0.02 -0.02 -0.02 3 9 0.00 0.00 0.00 0.04 0.03 0.04 0.01 0.01 0.01 4 8 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.00 5 1 -0.01 0.04 -0.00 -0.02 0.11 0.00 -0.00 -0.01 -0.01 6 7 -0.01 -0.04 0.03 0.00 0.03 -0.01 0.00 0.04 -0.01 7 7 0.01 0.00 -0.04 -0.00 -0.01 0.03 -0.01 -0.02 0.04 8 7 -0.01 0.02 0.03 0.01 0.01 -0.03 0.01 0.02 -0.05 9 7 0.00 -0.02 -0.00 -0.01 0.02 0.02 0.01 -0.02 -0.02 10 7 0.03 -0.04 -0.09 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 12 6 0.00 0.02 0.00 -0.00 -0.03 -0.01 -0.00 -0.04 -0.01 13 6 0.00 -0.02 -0.02 0.00 -0.01 0.02 -0.01 -0.01 0.02 14 6 -0.00 0.02 -0.01 0.02 0.01 -0.00 0.01 0.06 0.04 15 6 -0.00 -0.00 -0.00 -0.09 0.06 -0.10 -0.03 0.02 -0.03 16 6 0.00 0.00 0.00 0.04 0.04 0.05 0.01 0.02 0.01 17 6 0.00 0.01 0.01 0.13 0.17 0.17 0.03 0.05 0.04 18 6 0.00 0.00 0.00 0.07 0.03 0.08 0.02 0.01 0.02 19 6 0.00 -0.00 0.00 0.01 -0.13 0.03 0.01 -0.03 0.01 20 6 -0.01 -0.01 -0.01 -0.12 -0.05 -0.14 -0.04 -0.04 -0.04 21 6 -0.00 -0.01 0.01 0.00 0.04 0.00 -0.00 -0.05 -0.00 22 6 -0.01 0.01 0.02 -0.01 -0.09 0.04 0.01 0.08 -0.03 23 6 -0.01 0.03 0.04 -0.01 0.05 0.05 0.02 -0.09 -0.08 24 6 -0.00 0.01 0.00 -0.01 0.01 0.03 0.01 -0.02 -0.05 25 6 0.01 -0.00 -0.05 0.03 -0.05 -0.09 -0.04 0.07 0.14 26 6 0.03 -0.08 -0.08 0.00 0.00 -0.01 0.00 -0.01 -0.00 27 6 -0.02 0.03 0.08 -0.00 -0.01 0.03 0.00 0.02 -0.03 28 6 -0.07 0.10 0.26 0.00 -0.01 -0.02 -0.02 0.02 0.06 29 6 -0.02 0.02 0.07 -0.01 0.03 0.01 0.01 -0.05 -0.01 30 6 0.02 0.01 -0.10 0.01 -0.01 -0.02 -0.01 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 0.29 0.16 0.00 -0.18 -0.09 -0.00 -0.21 -0.10 33 1 0.01 -0.14 -0.28 -0.01 0.07 0.17 -0.01 0.07 0.18 34 1 -0.00 0.01 -0.00 -0.08 0.06 -0.12 0.02 0.02 0.03 35 1 -0.01 -0.03 -0.01 -0.10 -0.47 -0.11 -0.05 -0.16 -0.03 36 1 0.02 0.00 -0.07 0.11 0.09 -0.39 -0.06 -0.08 0.22 37 1 0.05 -0.12 -0.15 0.08 -0.21 -0.29 -0.13 0.37 0.52 38 1 0.10 -0.03 -0.51 -0.01 -0.02 0.11 0.04 0.03 -0.26 39 1 -0.03 0.04 0.10 -0.02 0.03 0.06 0.02 -0.03 -0.06 40 1 -0.01 0.05 0.01 -0.04 0.01 0.18 0.06 -0.01 -0.27 41 1 0.14 -0.36 -0.40 -0.03 0.10 0.07 0.07 -0.22 -0.17 42 1 -0.01 -0.01 -0.05 -0.14 0.02 0.11 -0.16 0.01 0.13 43 1 0.00 0.01 0.01 0.06 -0.01 -0.04 0.14 -0.00 -0.11 85 86 87 A A A Frequencies -- 1276.7594 1292.9853 1306.2616 Red. masses -- 3.2474 2.9019 1.6044 Frc consts -- 3.1189 2.8584 1.6130 IR Inten -- 122.0954 166.1338 56.6099 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 0.02 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 0.06 -0.01 0.07 -0.65 -0.03 -0.09 0.70 0.04 6 7 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.01 7 7 -0.00 -0.04 0.03 -0.00 -0.03 0.02 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 0.02 0.06 -0.04 0.01 0.05 -0.05 9 7 0.02 -0.13 -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 -0.01 0.17 0.03 0.07 0.23 0.11 -0.12 0.04 -0.03 15 6 0.02 -0.00 0.02 0.04 0.02 0.04 0.02 -0.00 0.03 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 -0.06 -0.05 -0.01 -0.02 -0.02 18 6 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.03 19 6 0.00 0.02 0.00 0.01 0.04 0.00 0.01 0.02 0.01 20 6 0.00 -0.03 0.01 0.02 -0.05 0.03 0.03 0.02 0.04 21 6 -0.01 -0.14 0.03 0.03 -0.01 -0.11 0.01 0.02 0.03 22 6 -0.01 0.24 0.03 0.01 -0.11 -0.05 -0.01 -0.07 0.03 23 6 -0.03 0.01 0.10 0.00 0.06 -0.00 0.01 -0.02 -0.02 24 6 -0.00 0.13 0.00 -0.01 -0.10 0.06 0.01 0.01 -0.02 25 6 0.01 0.03 -0.09 0.02 -0.08 -0.01 -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 0.01 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 -0.00 -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 -0.10 -0.02 -0.00 -0.08 -0.02 -0.00 -0.01 0.02 33 1 0.00 -0.02 0.05 0.01 -0.01 0.04 -0.00 -0.03 0.01 34 1 0.03 -0.00 0.04 0.01 -0.01 -0.00 -0.05 -0.01 -0.07 35 1 -0.02 -0.03 -0.01 -0.05 -0.11 -0.08 -0.01 0.06 0.01 36 1 -0.08 -0.17 0.24 0.06 0.02 -0.39 0.14 0.09 -0.56 37 1 0.11 -0.41 -0.43 -0.01 0.09 0.02 -0.02 0.05 0.08 38 1 -0.05 -0.06 0.33 0.03 0.04 -0.18 -0.00 -0.00 0.00 39 1 -0.01 -0.00 0.03 0.00 -0.00 0.01 -0.00 0.01 -0.00 40 1 -0.02 -0.00 0.09 -0.02 0.01 0.11 0.01 -0.00 -0.04 41 1 0.01 -0.04 -0.01 -0.04 0.17 0.10 0.01 -0.04 -0.03 42 1 -0.29 0.02 0.17 -0.23 0.00 0.16 -0.11 0.01 0.03 43 1 0.26 0.04 -0.14 0.19 0.06 -0.10 0.22 0.04 -0.08 88 89 90 A A A Frequencies -- 1328.3477 1333.2917 1342.6818 Red. masses -- 1.7847 2.3436 1.9723 Frc consts -- 1.8554 2.4546 2.0949 IR Inten -- 49.6845 5.9149 57.3389 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 0.44 0.01 -0.02 0.17 -0.00 -0.02 0.16 0.01 6 7 -0.00 -0.06 0.00 0.01 0.14 -0.02 0.00 0.04 -0.01 7 7 -0.00 0.01 0.05 0.01 -0.02 -0.12 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 0.02 0.01 0.01 -0.03 -0.03 0.03 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 -0.02 -0.15 0.15 -0.01 -0.04 0.04 12 6 0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.01 -0.00 -0.00 0.03 -0.00 0.02 -0.01 0.00 0.02 14 6 -0.09 -0.01 0.04 -0.03 -0.03 0.03 -0.04 -0.01 0.06 15 6 -0.01 -0.02 -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 0.01 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 -0.01 21 6 0.02 -0.02 -0.06 0.01 -0.01 -0.01 0.02 -0.00 -0.07 22 6 0.03 0.03 -0.09 0.01 0.03 -0.02 0.03 -0.03 -0.12 23 6 -0.01 0.04 0.03 -0.00 0.03 0.01 -0.00 0.01 0.00 24 6 -0.01 -0.06 0.05 -0.00 -0.05 0.02 -0.01 0.01 0.04 25 6 0.02 -0.10 0.01 0.01 -0.06 0.03 0.01 0.00 -0.06 26 6 0.00 0.01 -0.01 -0.00 0.00 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 0.02 0.00 -0.00 0.04 -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 0.00 30 6 0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.01 0.05 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 32 1 0.01 -0.16 -0.19 -0.02 0.33 0.44 -0.01 0.09 0.12 33 1 -0.00 -0.01 -0.04 -0.01 0.07 0.18 -0.01 0.03 0.08 34 1 0.00 0.01 0.01 0.01 0.00 0.02 0.01 0.00 0.01 35 1 0.02 0.05 0.04 0.01 0.02 0.02 0.00 0.03 0.02 36 1 -0.13 -0.08 0.47 -0.06 -0.04 0.23 -0.08 -0.05 0.29 37 1 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.00 -0.00 -0.01 38 1 0.05 0.06 -0.29 0.05 0.05 -0.31 -0.08 -0.06 0.47 39 1 0.05 -0.14 -0.10 0.06 -0.18 -0.14 -0.13 0.37 0.29 40 1 -0.05 -0.03 0.26 -0.04 -0.04 0.24 0.06 0.10 -0.38 41 1 -0.08 0.26 0.18 -0.07 0.22 0.16 0.08 -0.24 -0.20 42 1 0.04 -0.01 -0.05 -0.06 0.02 0.01 0.08 -0.01 -0.04 43 1 0.23 -0.02 -0.23 -0.26 0.02 0.31 0.10 0.01 -0.07 91 92 93 A A A Frequencies -- 1360.4121 1369.1652 1379.0422 Red. masses -- 2.0793 3.9670 6.4670 Frc consts -- 2.2673 4.3815 7.2461 IR Inten -- 245.1868 34.5415 14.1969 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 -0.10 0.01 -0.01 0.05 -0.00 0.03 -0.27 -0.03 6 7 0.01 0.05 -0.05 -0.01 -0.04 0.06 0.00 0.00 -0.01 7 7 0.01 0.04 -0.07 -0.01 -0.04 0.06 0.00 0.01 0.00 8 7 0.01 -0.07 0.05 -0.00 0.07 -0.07 0.01 0.00 -0.00 9 7 -0.02 -0.02 0.09 -0.05 0.00 0.18 0.01 -0.03 -0.02 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 -0.05 0.04 0.00 0.04 -0.02 -0.00 -0.01 -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 0.06 0.08 -0.02 -0.04 -0.06 -0.01 0.03 14 6 0.01 0.00 -0.02 -0.02 0.00 0.10 0.05 0.07 -0.04 15 6 -0.00 0.01 0.00 -0.00 -0.05 -0.00 -0.00 -0.27 0.03 16 6 -0.00 0.00 -0.01 0.02 -0.03 0.03 0.07 -0.10 0.11 17 6 0.01 -0.01 0.01 -0.03 0.08 -0.04 -0.11 0.33 -0.16 18 6 -0.00 0.01 -0.00 -0.00 -0.05 -0.01 -0.01 -0.20 -0.00 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.08 -0.06 0.11 20 6 0.00 -0.01 0.01 -0.00 0.08 -0.02 -0.03 0.33 -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 0.04 -0.07 -0.14 -0.01 0.02 0.02 23 6 0.00 -0.04 -0.02 0.01 -0.05 -0.03 -0.00 -0.02 0.01 24 6 0.00 0.08 -0.02 -0.00 0.09 0.00 0.00 0.05 -0.03 25 6 -0.00 0.07 -0.04 -0.00 0.15 -0.10 0.01 -0.09 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.06 0.01 0.02 -0.05 27 6 0.01 -0.04 0.01 0.02 -0.10 -0.01 -0.02 0.07 0.03 28 6 -0.01 0.11 -0.04 -0.02 0.19 -0.06 0.01 -0.08 0.03 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.09 0.01 0.02 -0.07 30 6 0.02 -0.06 -0.02 0.03 -0.11 -0.05 -0.01 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 0.12 0.13 0.01 -0.08 -0.08 -0.00 0.02 0.01 33 1 -0.00 0.02 0.11 0.00 -0.01 -0.10 0.01 -0.03 -0.01 34 1 -0.01 0.00 -0.00 0.05 -0.03 0.07 0.23 -0.12 0.33 35 1 -0.00 0.01 0.00 -0.01 -0.02 0.02 0.04 -0.10 0.04 36 1 0.01 0.01 -0.05 -0.03 -0.02 0.12 0.10 0.01 -0.26 37 1 -0.02 0.03 0.09 -0.04 0.08 0.15 0.01 -0.04 -0.01 38 1 0.01 -0.02 -0.03 -0.01 -0.07 0.11 0.01 0.03 -0.09 39 1 0.04 -0.15 -0.07 0.02 -0.11 0.00 0.02 -0.05 -0.06 40 1 -0.03 -0.05 0.20 -0.03 -0.06 0.18 -0.01 -0.00 0.06 41 1 -0.02 0.03 0.05 0.00 -0.02 0.02 -0.02 0.05 0.03 42 1 0.39 -0.08 -0.12 -0.28 0.06 0.06 0.17 -0.05 -0.05 43 1 0.57 0.04 -0.52 -0.51 -0.01 0.50 0.26 0.07 -0.17 94 95 96 A A A Frequencies -- 1389.7220 1394.0748 1427.3012 Red. masses -- 4.2510 2.8949 3.9917 Frc consts -- 4.8372 3.3148 4.7912 IR Inten -- 486.7917 230.1581 88.7571 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 -0.16 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 -0.04 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 0.02 9 7 -0.03 -0.08 0.12 0.02 0.05 -0.08 0.00 -0.01 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.03 0.01 -0.00 0.02 0.01 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 -0.06 -0.01 0.09 -0.10 -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 0.07 -0.01 -0.02 -0.04 -0.01 -0.16 -0.08 -0.19 16 6 -0.02 0.01 -0.03 0.01 0.02 0.01 0.10 0.12 0.13 17 6 0.03 -0.05 0.04 0.01 0.02 0.01 0.09 -0.02 0.12 18 6 0.00 0.04 -0.00 0.00 -0.01 0.01 -0.14 -0.19 -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 -0.06 0.03 -0.00 0.01 -0.01 0.06 -0.06 0.09 21 6 -0.02 -0.01 0.04 0.01 0.01 -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 -0.00 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 0.01 0.24 -0.07 -0.01 -0.16 0.04 -0.00 0.01 -0.00 25 6 0.01 -0.13 0.04 -0.01 0.07 -0.02 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 0.09 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 -0.02 -0.01 0.08 0.00 -0.00 -0.01 30 6 -0.02 0.05 0.05 0.01 -0.03 -0.03 -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 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 33 1 0.01 -0.04 -0.18 0.01 -0.04 -0.14 0.00 0.00 0.01 34 1 -0.02 0.02 -0.03 0.02 0.02 0.03 -0.20 0.16 -0.32 35 1 -0.01 0.04 0.01 0.04 0.05 0.02 0.10 0.66 0.23 36 1 0.02 0.01 -0.09 -0.05 -0.01 0.14 0.01 0.00 -0.06 37 1 -0.02 -0.04 0.11 0.02 0.02 -0.08 -0.00 -0.00 0.01 38 1 0.01 -0.00 -0.06 -0.00 0.01 0.02 -0.00 -0.00 0.01 39 1 0.07 -0.20 -0.14 -0.04 0.13 0.09 0.00 -0.01 -0.01 40 1 -0.05 -0.05 0.29 0.03 0.04 -0.20 -0.00 -0.01 0.02 41 1 -0.03 0.07 0.07 0.02 -0.03 -0.04 0.00 -0.01 -0.00 42 1 0.47 -0.07 -0.36 0.64 -0.11 -0.46 -0.04 -0.03 0.14 43 1 -0.07 0.15 0.28 0.21 0.19 0.07 0.04 0.09 0.05 97 98 99 A A A Frequencies -- 1435.4030 1465.4469 1465.6427 Red. masses -- 4.5916 3.0634 1.6436 Frc consts -- 5.5740 3.8760 2.0801 IR Inten -- 13.6308 86.7818 139.2113 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 0.01 0.01 -0.01 -0.01 -0.01 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 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.03 -0.01 6 7 0.03 0.07 -0.20 -0.00 -0.00 0.01 0.00 0.01 -0.02 7 7 -0.02 0.09 0.20 -0.00 0.00 0.00 0.00 -0.01 -0.01 8 7 0.01 0.16 -0.01 0.01 -0.01 -0.02 -0.02 0.04 0.05 9 7 -0.00 0.00 0.00 0.01 0.04 -0.04 0.00 0.01 -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 -0.19 -0.22 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.04 -0.12 0.28 0.00 0.00 -0.00 -0.00 -0.03 -0.00 13 6 0.00 -0.04 -0.00 0.00 0.01 0.04 -0.02 -0.04 -0.10 14 6 0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 0.01 15 6 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.05 0.01 16 6 -0.00 0.01 -0.00 0.02 -0.00 0.03 -0.04 0.01 -0.05 17 6 0.01 -0.00 0.01 -0.02 -0.02 -0.03 0.04 0.04 0.05 18 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 0.04 19 6 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.07 -0.00 -0.09 20 6 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.04 0.01 0.04 21 6 -0.00 -0.00 -0.00 0.02 0.02 -0.04 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.01 -0.01 -0.01 0.05 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 0.04 -0.01 -0.00 0.01 0.00 24 6 -0.00 0.00 0.00 -0.00 -0.11 0.05 0.00 -0.03 -0.00 25 6 0.00 0.00 -0.00 -0.01 0.11 -0.05 -0.00 0.02 -0.01 26 6 0.00 0.00 -0.00 0.05 -0.07 -0.16 0.01 -0.02 -0.03 27 6 0.00 -0.00 0.00 -0.04 0.03 0.16 -0.01 0.01 0.03 28 6 -0.00 0.00 -0.00 -0.01 0.11 -0.05 -0.00 0.02 -0.01 29 6 -0.00 0.00 0.00 0.04 -0.09 -0.14 0.01 -0.02 -0.03 30 6 0.00 -0.00 -0.00 -0.05 0.06 0.17 -0.01 0.01 0.04 31 6 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 32 1 0.02 0.34 0.04 -0.00 0.01 0.01 0.00 -0.05 -0.03 33 1 -0.00 -0.47 -0.27 0.00 0.00 -0.01 -0.01 -0.01 0.06 34 1 0.01 0.01 0.01 -0.05 -0.00 -0.08 0.13 0.01 0.20 35 1 0.01 0.01 0.00 -0.02 -0.04 -0.03 0.06 0.06 0.06 36 1 -0.01 -0.01 0.03 -0.03 0.00 0.10 0.01 -0.00 -0.02 37 1 -0.00 0.00 0.00 0.01 0.03 -0.04 0.00 0.00 -0.02 38 1 -0.00 -0.00 0.00 -0.05 -0.18 0.40 -0.01 -0.04 0.08 39 1 -0.00 0.00 0.00 0.09 -0.36 -0.12 0.02 -0.08 -0.03 40 1 -0.00 0.00 0.00 -0.03 -0.18 0.30 -0.00 -0.04 0.05 41 1 -0.00 0.00 0.00 0.10 -0.39 -0.15 0.02 -0.09 -0.04 42 1 0.12 0.01 -0.45 -0.10 0.09 -0.21 0.32 -0.24 0.48 43 1 -0.20 -0.04 0.17 -0.04 -0.20 -0.15 0.18 0.54 0.35 100 101 102 A A A Frequencies -- 1477.6502 1495.1112 1502.6779 Red. masses -- 2.4113 4.2446 3.5503 Frc consts -- 3.1020 5.5903 4.7233 IR Inten -- 171.3478 434.3372 30.7778 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 0.03 0.03 -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 0.01 0.04 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 -0.00 0.01 -0.10 -0.12 8 7 -0.01 0.04 0.03 -0.00 0.01 0.00 -0.02 0.24 0.21 9 7 0.00 -0.00 -0.01 0.05 0.04 -0.17 -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 0.00 -0.01 0.10 0.10 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 -0.06 -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 0.00 0.09 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.00 16 6 0.07 -0.03 0.10 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 17 6 -0.09 -0.09 -0.11 0.01 0.03 0.01 0.00 0.00 0.00 18 6 -0.03 0.04 -0.04 0.00 -0.02 0.00 -0.00 -0.01 -0.00 19 6 0.12 -0.02 0.15 -0.02 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.09 -0.03 -0.11 0.01 -0.00 0.02 0.00 -0.00 0.00 21 6 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.02 22 6 -0.00 0.00 0.02 -0.02 0.01 0.07 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.01 0.04 -0.18 -0.14 -0.00 -0.00 0.00 24 6 -0.00 0.01 0.02 -0.09 0.11 0.34 0.00 0.02 -0.02 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 -0.11 -0.00 0.00 0.01 27 6 0.00 -0.00 -0.00 0.01 -0.07 0.01 0.00 0.01 -0.00 28 6 -0.00 -0.00 0.01 -0.02 0.03 0.10 0.00 -0.01 -0.00 29 6 -0.00 0.01 0.00 -0.00 0.07 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.01 -0.01 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 -0.02 -0.02 -0.00 -0.01 -0.00 -0.01 -0.32 -0.11 33 1 -0.00 -0.02 0.03 -0.00 -0.00 0.01 -0.04 -0.02 0.31 34 1 -0.24 -0.02 -0.37 0.04 -0.01 0.07 0.00 -0.00 0.01 35 1 -0.13 -0.19 -0.13 0.02 0.03 0.02 0.00 0.01 0.00 36 1 -0.02 -0.00 0.11 -0.01 0.01 0.04 -0.02 0.01 0.05 37 1 -0.01 0.01 0.02 -0.11 0.21 0.41 0.00 -0.01 -0.01 38 1 -0.00 0.00 0.01 -0.07 -0.02 0.31 0.01 0.01 -0.03 39 1 -0.01 0.02 0.01 -0.10 0.23 0.26 0.00 -0.00 -0.01 40 1 -0.00 0.00 0.01 -0.07 0.01 0.34 0.00 0.01 -0.02 41 1 -0.01 0.02 0.01 -0.08 0.25 0.22 -0.00 0.00 -0.00 42 1 0.36 -0.21 0.33 0.01 0.00 -0.03 0.06 0.06 -0.70 43 1 0.14 0.45 0.30 -0.00 -0.01 -0.00 -0.16 -0.22 -0.04 103 104 105 A A A Frequencies -- 1561.0887 1574.2753 1578.8713 Red. masses -- 4.2888 4.8561 7.4832 Frc consts -- 6.1580 7.0909 10.9908 IR Inten -- 109.2601 163.7638 995.8948 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 -0.02 -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 0.01 -0.04 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 0.00 -0.01 -0.05 7 7 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.03 -0.03 8 7 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 9 7 -0.01 0.04 0.03 0.01 0.03 -0.04 0.01 0.06 -0.03 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.01 0.01 11 6 -0.00 0.03 0.03 -0.00 0.04 0.03 -0.00 0.06 0.05 12 6 -0.00 -0.00 0.02 -0.00 0.01 0.04 -0.01 0.01 0.07 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 14 6 0.04 0.00 -0.05 0.02 0.01 -0.01 0.02 -0.05 -0.08 15 6 -0.04 -0.08 -0.04 -0.06 -0.18 -0.06 0.09 0.31 0.08 16 6 0.01 0.05 0.02 0.03 0.10 0.03 -0.06 -0.14 -0.07 17 6 0.01 -0.11 0.02 0.01 -0.19 0.03 -0.00 0.25 -0.02 18 6 0.01 0.08 0.01 0.03 0.15 0.03 -0.06 -0.24 -0.08 19 6 0.01 -0.03 0.01 -0.00 -0.05 -0.00 0.04 0.08 0.05 20 6 -0.01 0.08 -0.02 0.00 0.15 -0.02 -0.02 -0.21 0.02 21 6 -0.08 -0.08 0.24 -0.04 -0.04 0.12 -0.09 -0.08 0.26 22 6 0.07 0.07 -0.23 0.04 0.04 -0.13 0.08 0.08 -0.26 23 6 -0.01 0.06 0.04 0.01 -0.06 -0.04 -0.00 0.02 0.01 24 6 0.01 -0.13 -0.04 -0.05 0.04 0.20 -0.04 -0.09 0.14 25 6 -0.04 0.06 0.13 0.05 -0.09 -0.17 0.03 -0.06 -0.08 26 6 0.01 0.05 -0.11 -0.01 -0.04 0.06 0.00 -0.01 -0.01 27 6 0.03 -0.11 -0.04 -0.03 0.09 0.06 -0.01 0.02 0.04 28 6 -0.04 0.07 0.11 0.03 -0.01 -0.14 0.01 0.04 -0.10 29 6 0.01 0.03 -0.10 -0.02 -0.06 0.14 -0.01 -0.05 0.10 30 6 0.02 -0.09 -0.02 -0.02 0.11 0.02 -0.02 0.07 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.07 -0.03 0.00 -0.09 -0.03 0.00 -0.14 -0.05 33 1 0.00 -0.03 -0.02 0.00 -0.05 -0.05 0.00 -0.08 -0.09 34 1 -0.03 0.06 -0.06 -0.03 0.11 -0.08 0.04 -0.17 0.11 35 1 -0.04 -0.06 -0.06 -0.05 -0.11 -0.11 0.04 0.19 0.17 36 1 0.12 -0.03 -0.36 0.07 -0.02 -0.20 0.10 -0.02 -0.31 37 1 0.02 -0.01 -0.07 -0.04 0.10 0.18 -0.02 0.06 0.08 38 1 -0.07 -0.02 0.41 0.06 0.01 -0.33 0.02 0.00 -0.10 39 1 -0.09 0.23 0.25 0.09 -0.24 -0.21 0.04 -0.13 -0.07 40 1 -0.07 -0.03 0.34 0.08 0.02 -0.38 0.05 -0.00 -0.22 41 1 -0.08 0.21 0.22 0.09 -0.22 -0.25 0.06 -0.14 -0.16 42 1 -0.04 0.01 -0.03 -0.04 0.02 -0.01 0.05 -0.02 0.01 43 1 -0.05 -0.03 0.01 -0.03 -0.03 0.00 -0.05 0.03 0.07 106 107 108 A A A Frequencies -- 1585.4664 1628.2662 1648.5381 Red. masses -- 4.6592 7.0589 8.0498 Frc consts -- 6.9004 11.0265 12.8894 IR Inten -- 51.3294 0.4429 206.6867 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 -0.01 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 0.23 0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.32 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 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.12 0.02 -0.15 16 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.25 -0.06 0.34 17 6 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.18 0.15 -0.26 18 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.14 0.07 0.17 19 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.23 0.03 -0.30 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.19 0.20 21 6 0.03 0.02 -0.08 -0.02 -0.02 0.05 -0.02 -0.01 0.05 22 6 -0.02 -0.02 0.07 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.01 -0.04 -0.01 -0.09 0.06 -0.00 0.01 0.01 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 0.18 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.01 -0.06 0.27 0.04 -0.00 0.00 -0.00 28 6 -0.00 -0.01 0.02 0.04 -0.33 0.10 0.00 -0.00 0.00 29 6 0.00 0.01 -0.02 0.00 0.16 -0.15 0.00 0.00 -0.00 30 6 0.00 -0.02 -0.00 0.04 -0.24 -0.01 -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 -0.54 -0.20 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.02 -0.35 -0.44 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.29 -0.05 -0.43 35 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.26 0.05 36 1 -0.03 0.01 0.10 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.02 -0.03 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.02 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.03 0.02 0.10 -0.17 -0.33 0.00 -0.00 -0.00 40 1 -0.01 0.00 0.05 -0.07 0.12 0.23 -0.00 0.00 0.00 41 1 -0.01 0.03 0.04 -0.06 0.08 0.25 -0.00 -0.00 0.00 42 1 0.01 -0.02 0.07 -0.00 0.00 -0.00 -0.05 0.02 -0.02 43 1 -0.02 0.05 0.11 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.7559 2363.8751 3123.5517 Red. masses -- 5.9884 12.6795 1.0652 Frc consts -- 9.9671 41.7448 6.1231 IR Inten -- 35.4599 189.0040 8.4062 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 0.15 -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 -0.00 -0.00 0.01 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 -0.05 0.06 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 -0.00 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 0.09 -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 -0.39 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.47 0.57 -0.53 112 113 114 A A A Frequencies -- 3169.4876 3218.9266 3226.7642 Red. masses -- 1.0885 1.1028 1.0889 Frc consts -- 6.4426 6.7326 6.6798 IR Inten -- 194.1239 0.9518 5.5643 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 0.00 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 -0.05 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 -0.03 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 0.59 -0.47 0.65 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 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.18 0.82 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.33 0.41 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.08 0.01 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 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 0.24 -0.23 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3232.4341 3242.7280 3247.2644 Red. masses -- 1.0899 1.0962 1.0957 Frc consts -- 6.7093 6.7912 6.8073 IR Inten -- 1.2454 7.5381 2.8383 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 0.00 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 -0.00 -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 -0.01 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.05 -0.06 -0.00 -0.01 0.01 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 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 0.05 -0.06 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 -0.00 -0.02 -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 -0.00 -0.00 0.00 0.01 0.00 37 1 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.01 0.00 38 1 0.02 -0.08 -0.01 0.11 -0.50 -0.06 -0.02 0.07 0.01 39 1 0.00 0.03 -0.04 -0.04 -0.52 0.65 0.01 0.07 -0.09 40 1 -0.17 0.83 0.11 0.01 -0.07 -0.01 0.10 -0.48 -0.07 41 1 -0.03 -0.32 0.39 -0.01 -0.08 0.10 -0.04 -0.53 0.66 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 -- 3247.8893 3251.0894 3287.8375 Red. masses -- 1.0913 1.0880 1.0976 Frc consts -- 6.7827 6.7752 6.9903 IR Inten -- 4.9062 17.1805 5.1375 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 -0.09 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 -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 0.02 1.00 0.01 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 -0.03 -0.00 0.01 0.99 0.11 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.02 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 -- 3293.6547 3311.2887 3824.8477 Red. masses -- 1.0932 1.1002 1.0663 Frc consts -- 6.9869 7.1073 9.1906 IR Inten -- 28.6152 1.5373 53.7178 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 0.19 0.06 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -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 0.01 -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 0.87 -0.47 -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 0.15 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -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 -- 5313.38987******************** X -0.19964 -0.59509 0.77847 Y 0.01188 0.79293 0.60919 Z 0.97980 -0.13087 0.15123 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): 0.33966 0.05786 0.05503 Zero-point vibrational energy 801693.2 (Joules/Mol) 191.60928 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.76 17.71 40.21 43.91 60.31 (Kelvin) 67.13 86.02 110.72 129.84 147.23 184.53 199.50 229.51 234.92 257.32 274.41 322.58 354.48 398.61 411.08 421.61 448.23 495.83 517.51 541.58 573.34 582.47 591.22 630.90 635.08 667.28 700.12 732.01 768.03 773.43 801.35 812.15 819.94 834.49 838.66 858.48 899.36 938.54 952.02 968.40 972.16 1002.62 1004.48 1049.45 1068.59 1119.80 1130.85 1148.16 1153.42 1216.73 1222.48 1233.48 1242.29 1254.07 1256.20 1287.11 1299.30 1308.17 1351.72 1368.09 1406.96 1411.63 1440.78 1445.38 1484.95 1492.56 1495.90 1515.86 1585.19 1663.38 1692.06 1697.89 1717.12 1749.05 1752.95 1787.87 1790.66 1800.98 1805.57 1836.97 1860.32 1879.42 1911.20 1918.31 1931.82 1957.33 1969.92 1984.13 1999.50 2005.76 2053.57 2065.22 2108.45 2108.73 2126.01 2151.13 2162.02 2246.06 2265.03 2271.64 2281.13 2342.71 2371.88 2418.23 3401.09 4494.09 4560.19 4631.32 4642.59 4650.75 4665.56 4672.09 4672.99 4677.59 4730.46 4738.83 4764.21 5503.10 Zero-point correction= 0.305349 (Hartree/Particle) Thermal correction to Energy= 0.330374 Thermal correction to Enthalpy= 0.331318 Thermal correction to Gibbs Free Energy= 0.245765 Sum of electronic and zero-point Energies= -1753.279976 Sum of electronic and thermal Energies= -1753.254951 Sum of electronic and thermal Enthalpies= -1753.254007 Sum of electronic and thermal Free Energies= -1753.339560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.313 95.523 180.062 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.939 Vibrational 205.535 89.561 99.119 Vibration 1 0.593 1.987 8.099 Vibration 2 0.593 1.987 7.598 Vibration 3 0.593 1.984 5.970 Vibration 4 0.594 1.984 5.796 Vibration 5 0.595 1.980 5.166 Vibration 6 0.595 1.979 4.954 Vibration 7 0.597 1.973 4.464 Vibration 8 0.599 1.965 3.967 Vibration 9 0.602 1.956 3.655 Vibration 10 0.604 1.947 3.409 Vibration 11 0.611 1.925 2.972 Vibration 12 0.614 1.915 2.822 Vibration 13 0.621 1.892 2.555 Vibration 14 0.623 1.888 2.511 Vibration 15 0.629 1.868 2.340 Vibration 16 0.634 1.853 2.221 Vibration 17 0.649 1.804 1.925 Vibration 18 0.661 1.769 1.756 Vibration 19 0.678 1.716 1.552 Vibration 20 0.684 1.700 1.499 Vibration 21 0.688 1.687 1.456 Vibration 22 0.700 1.652 1.354 Vibration 23 0.723 1.586 1.191 Vibration 24 0.734 1.555 1.123 Vibration 25 0.747 1.520 1.054 Vibration 26 0.765 1.473 0.968 Vibration 27 0.770 1.460 0.945 Vibration 28 0.775 1.447 0.923 Vibration 29 0.799 1.386 0.831 Vibration 30 0.801 1.380 0.822 Vibration 31 0.821 1.330 0.755 Vibration 32 0.843 1.280 0.692 Vibration 33 0.864 1.231 0.637 Vibration 34 0.889 1.175 0.579 Vibration 35 0.893 1.167 0.571 Vibration 36 0.912 1.124 0.530 Vibration 37 0.920 1.108 0.515 Vibration 38 0.926 1.096 0.504 Vibration 39 0.937 1.075 0.485 Vibration 40 0.940 1.068 0.480 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.904049-113 -113.043808 -260.292988 Total V=0 0.255140D+28 27.406778 63.106439 Vib (Bot) 0.100861-128 -128.996275 -297.024901 Vib (Bot) 1 0.216626D+02 1.335711 3.075588 Vib (Bot) 2 0.168290D+02 1.226059 2.823106 Vib (Bot) 3 0.740891D+01 0.869754 2.002683 Vib (Bot) 4 0.678438D+01 0.831510 1.914623 Vib (Bot) 5 0.493538D+01 0.693320 1.596429 Vib (Bot) 6 0.443213D+01 0.646613 1.488881 Vib (Bot) 7 0.345417D+01 0.538344 1.239583 Vib (Bot) 8 0.267745D+01 0.427722 0.984866 Vib (Bot) 9 0.227825D+01 0.357601 0.823408 Vib (Bot) 10 0.200469D+01 0.302047 0.695488 Vib (Bot) 11 0.159025D+01 0.201466 0.463894 Vib (Bot) 12 0.146696D+01 0.166418 0.383191 Vib (Bot) 13 0.126754D+01 0.102961 0.237077 Vib (Bot) 14 0.123691D+01 0.092340 0.212620 Vib (Bot) 15 0.112347D+01 0.050562 0.116423 Vib (Bot) 16 0.104907D+01 0.020806 0.047908 Vib (Bot) 17 0.880677D+00 -0.055183 -0.127065 Vib (Bot) 18 0.793518D+00 -0.100443 -0.231278 Vib (Bot) 19 0.695042D+00 -0.157989 -0.363784 Vib (Bot) 20 0.670865D+00 -0.173365 -0.399187 Vib (Bot) 21 0.651510D+00 -0.186079 -0.428463 Vib (Bot) 22 0.606435D+00 -0.217216 -0.500158 Vib (Bot) 23 0.537235D+00 -0.269836 -0.621320 Vib (Bot) 24 0.509686D+00 -0.292698 -0.673961 Vib (Bot) 25 0.481533D+00 -0.317374 -0.730781 Vib (Bot) 26 0.447767D+00 -0.348948 -0.803482 Vib (Bot) 27 0.438700D+00 -0.357833 -0.823940 Vib (Bot) 28 0.430259D+00 -0.366270 -0.843368 Vib (Bot) 29 0.394706D+00 -0.403727 -0.929615 Vib (Bot) 30 0.391203D+00 -0.407598 -0.938529 Vib (Bot) 31 0.365594D+00 -0.437000 -1.006231 Vib (Bot) 32 0.341745D+00 -0.466297 -1.073689 Vib (Bot) 33 0.320512D+00 -0.494155 -1.137834 Vib (Bot) 34 0.298536D+00 -0.525003 -1.208864 Vib (Bot) 35 0.295410D+00 -0.529575 -1.219392 Vib (Bot) 36 0.279878D+00 -0.553032 -1.273403 Vib (Bot) 37 0.274141D+00 -0.562026 -1.294114 Vib (Bot) 38 0.270093D+00 -0.568486 -1.308988 Vib (Bot) 39 0.262729D+00 -0.580493 -1.336634 Vib (Bot) 40 0.260660D+00 -0.583925 -1.344538 Vib (Bot) 41 0.251108D+00 -0.600139 -1.381870 Vib (V=0) 0.284650D+12 11.454311 26.374526 Vib (V=0) 1 0.221684D+02 1.345734 3.098667 Vib (V=0) 2 0.173365D+02 1.238960 2.852812 Vib (V=0) 3 0.792576D+01 0.899041 2.070118 Vib (V=0) 4 0.730278D+01 0.863488 1.988255 Vib (V=0) 5 0.546064D+01 0.737244 1.697566 Vib (V=0) 6 0.496025D+01 0.695503 1.601456 Vib (V=0) 7 0.399017D+01 0.600992 1.383834 Vib (V=0) 8 0.322374D+01 0.508360 1.170542 Vib (V=0) 9 0.283247D+01 0.452166 1.041150 Vib (V=0) 10 0.256610D+01 0.409274 0.942387 Vib (V=0) 11 0.216701D+01 0.335860 0.773346 Vib (V=0) 12 0.204983D+01 0.311717 0.717756 Vib (V=0) 13 0.186259D+01 0.270117 0.621968 Vib (V=0) 14 0.183415D+01 0.263435 0.606581 Vib (V=0) 15 0.172971D+01 0.237973 0.547954 Vib (V=0) 16 0.166213D+01 0.220666 0.508102 Vib (V=0) 17 0.151271D+01 0.179757 0.413906 Vib (V=0) 18 0.143791D+01 0.157731 0.363189 Vib (V=0) 19 0.135620D+01 0.132325 0.304689 Vib (V=0) 20 0.133670D+01 0.126033 0.290201 Vib (V=0) 21 0.132126D+01 0.120988 0.278585 Vib (V=0) 22 0.128598D+01 0.109234 0.251520 Vib (V=0) 23 0.123391D+01 0.091283 0.210186 Vib (V=0) 24 0.121399D+01 0.084215 0.193911 Vib (V=0) 25 0.119417D+01 0.077067 0.177452 Vib (V=0) 26 0.117119D+01 0.068627 0.158020 Vib (V=0) 27 0.116517D+01 0.066391 0.152871 Vib (V=0) 28 0.115964D+01 0.064323 0.148108 Vib (V=0) 29 0.113702D+01 0.055768 0.128409 Vib (V=0) 30 0.113485D+01 0.054940 0.126504 Vib (V=0) 31 0.111940D+01 0.048986 0.112795 Vib (V=0) 32 0.110563D+01 0.043611 0.100417 Vib (V=0) 33 0.109391D+01 0.038981 0.089758 Vib (V=0) 34 0.108234D+01 0.034365 0.079129 Vib (V=0) 35 0.108075D+01 0.033724 0.077652 Vib (V=0) 36 0.107300D+01 0.030601 0.070461 Vib (V=0) 37 0.107022D+01 0.029474 0.067866 Vib (V=0) 38 0.106829D+01 0.028688 0.066057 Vib (V=0) 39 0.106482D+01 0.027278 0.062810 Vib (V=0) 40 0.106386D+01 0.026887 0.061908 Vib (V=0) 41 0.105951D+01 0.025107 0.057810 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.263915D+08 7.421465 17.088554 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000000047 -0.000000105 2 9 -0.000000678 -0.000000078 0.000000255 3 9 -0.000000758 0.000000302 0.000000065 4 8 0.000000085 0.000000209 -0.000000176 5 1 0.000000134 0.000000045 -0.000000073 6 7 -0.000000403 0.000000869 -0.000000426 7 7 -0.000000658 0.000000797 -0.000000290 8 7 -0.000000359 0.000000709 -0.000000331 9 7 0.000000212 -0.000000258 0.000000038 10 7 0.000000834 -0.000001037 0.000000375 11 6 -0.000000679 0.000000899 -0.000000353 12 6 -0.000000208 0.000000757 -0.000000417 13 6 -0.000000230 0.000000570 -0.000000285 14 6 -0.000000179 0.000000276 -0.000000049 15 6 -0.000000418 0.000000124 0.000000081 16 6 -0.000000425 0.000000081 0.000000098 17 6 -0.000000711 -0.000000022 0.000000213 18 6 -0.000001021 -0.000000099 0.000000256 19 6 -0.000000958 0.000000406 0.000000276 20 6 -0.000000678 0.000000073 0.000000177 21 6 -0.000000114 0.000000075 0.000000003 22 6 0.000000194 0.000000011 -0.000000054 23 6 0.000000729 -0.000000233 -0.000000126 24 6 0.000000513 -0.000000245 -0.000000015 25 6 0.000000582 -0.000000460 0.000000089 26 6 0.000000894 -0.000000528 0.000000032 27 6 0.000000964 -0.000000710 0.000000112 28 6 0.000000714 -0.000000756 0.000000233 29 6 0.000000402 -0.000000656 0.000000268 30 6 0.000000336 -0.000000528 0.000000214 31 6 0.000000766 -0.000000892 0.000000362 32 1 -0.000000896 0.000000983 -0.000000332 33 1 0.000000041 0.000000702 -0.000000468 34 1 -0.000000222 0.000000074 0.000000024 35 1 -0.000001158 -0.000000042 0.000000420 36 1 -0.000000288 0.000000065 0.000000029 37 1 0.000000969 -0.000000295 -0.000000139 38 1 0.000001073 -0.000000474 -0.000000049 39 1 0.000001188 -0.000000751 0.000000083 40 1 0.000000216 -0.000000716 0.000000394 41 1 0.000000103 -0.000000451 0.000000263 42 1 -0.000000411 0.000000610 -0.000000260 43 1 -0.000000030 0.000000645 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000496 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000173 RMS 0.000000022 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 --- 0.00031 0.00247 0.00441 0.00570 0.00629 Eigenvalues --- 0.00825 0.01116 0.01263 0.01502 0.01537 Eigenvalues --- 0.01610 0.01664 0.01728 0.01833 0.01836 Eigenvalues --- 0.02002 0.02063 0.02274 0.02331 0.02333 Eigenvalues --- 0.02427 0.02540 0.02609 0.02650 0.02737 Eigenvalues --- 0.02746 0.02838 0.03075 0.03305 0.03521 Eigenvalues --- 0.03736 0.04258 0.04307 0.04719 0.05480 Eigenvalues --- 0.05652 0.05816 0.06355 0.06541 0.07273 Eigenvalues --- 0.07379 0.07939 0.08147 0.09936 0.10544 Eigenvalues --- 0.10810 0.11018 0.11414 0.11486 0.11820 Eigenvalues --- 0.11839 0.11947 0.12018 0.12188 0.12816 Eigenvalues --- 0.13683 0.14579 0.15419 0.15432 0.16278 Eigenvalues --- 0.17395 0.17669 0.17848 0.18125 0.19006 Eigenvalues --- 0.19344 0.19585 0.20033 0.20866 0.21641 Eigenvalues --- 0.21798 0.22898 0.23678 0.24673 0.26047 Eigenvalues --- 0.27089 0.27163 0.28563 0.28976 0.29849 Eigenvalues --- 0.31354 0.31672 0.32285 0.34698 0.34897 Eigenvalues --- 0.35309 0.35493 0.35921 0.36580 0.36827 Eigenvalues --- 0.36849 0.36927 0.37057 0.37332 0.37379 Eigenvalues --- 0.37481 0.37890 0.38072 0.38463 0.38614 Eigenvalues --- 0.38990 0.40072 0.40950 0.41925 0.43321 Eigenvalues --- 0.43450 0.43602 0.44605 0.46247 0.46744 Eigenvalues --- 0.47422 0.47662 0.48144 0.49122 0.51426 Eigenvalues --- 0.52348 0.52650 0.53046 0.53510 0.53598 Eigenvalues --- 0.58028 0.62712 1.26139 Angle between quadratic step and forces= 84.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36089 -0.00000 0.00000 0.00000 0.00000 3.36089 R2 3.19270 -0.00000 0.00000 -0.00000 -0.00000 3.19270 R3 2.54692 0.00000 0.00000 0.00000 0.00000 2.54692 R4 2.58990 -0.00000 0.00000 0.00000 0.00000 2.58990 R5 1.82715 -0.00000 0.00000 0.00000 0.00000 1.82715 R6 2.66754 0.00000 0.00000 0.00000 0.00000 2.66754 R7 2.56907 0.00000 0.00000 0.00000 0.00000 2.56907 R8 2.49406 0.00000 0.00000 -0.00000 -0.00000 2.49406 R9 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R10 2.49471 0.00000 0.00000 -0.00000 -0.00000 2.49471 R11 2.54515 -0.00000 0.00000 0.00000 0.00000 2.54515 R12 2.71828 -0.00000 0.00000 -0.00000 -0.00000 2.71828 R13 2.53403 -0.00000 0.00000 0.00000 0.00000 2.53403 R14 2.53265 -0.00000 0.00000 -0.00000 -0.00000 2.53265 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R18 2.92640 0.00000 0.00000 0.00000 0.00000 2.92640 R19 2.05556 -0.00000 0.00000 -0.00000 -0.00000 2.05556 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95525 0.00000 0.00000 -0.00000 -0.00000 2.95524 R22 2.78694 -0.00000 0.00000 -0.00000 -0.00000 2.78694 R23 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R24 2.63686 0.00000 0.00000 0.00000 0.00000 2.63686 R25 2.62449 0.00000 0.00000 0.00000 0.00000 2.62449 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64406 0.00000 0.00000 0.00000 0.00000 2.64406 R28 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R29 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R30 2.58400 0.00000 0.00000 0.00000 0.00000 2.58400 R31 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R32 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R33 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R34 2.04493 -0.00000 0.00000 0.00000 0.00000 2.04493 R35 2.77703 -0.00000 0.00000 -0.00000 -0.00000 2.77703 R36 2.64937 -0.00000 0.00000 -0.00000 -0.00000 2.64937 R37 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R38 2.62046 -0.00000 0.00000 0.00000 0.00000 2.62046 R39 2.05053 -0.00000 0.00000 0.00000 0.00000 2.05053 R40 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R41 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R42 2.65022 0.00000 0.00000 0.00000 0.00000 2.65022 R43 2.70209 0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61891 -0.00000 0.00000 0.00000 0.00000 2.61891 R45 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R46 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 A1 1.55106 -0.00000 0.00000 -0.00000 -0.00000 1.55106 A2 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A3 1.78699 0.00000 0.00000 0.00000 0.00000 1.78699 A4 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A5 1.91663 -0.00000 0.00000 -0.00000 -0.00000 1.91663 A6 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A7 2.24950 0.00000 0.00000 0.00000 0.00000 2.24950 A8 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A9 2.01153 -0.00000 0.00000 -0.00000 -0.00000 2.01153 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A12 1.92514 0.00000 0.00000 0.00000 0.00000 1.92515 A13 2.21921 -0.00000 0.00000 -0.00000 -0.00000 2.21921 A14 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A15 1.93126 -0.00000 0.00000 0.00000 0.00000 1.93126 A16 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A17 1.91761 -0.00000 0.00000 0.00000 0.00000 1.91761 A18 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A19 1.88910 -0.00000 0.00000 0.00000 0.00000 1.88910 A20 1.91745 -0.00000 0.00000 0.00000 0.00000 1.91745 A21 1.82865 -0.00000 0.00000 -0.00000 -0.00000 1.82865 A22 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A23 1.96037 -0.00000 0.00000 -0.00000 -0.00000 1.96037 A24 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A25 1.94954 0.00000 0.00000 -0.00000 -0.00000 1.94953 A26 1.86808 0.00000 0.00000 0.00000 0.00000 1.86808 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A29 2.07056 0.00000 0.00000 -0.00000 -0.00000 2.07056 A30 2.07665 0.00000 0.00000 -0.00000 -0.00000 2.07665 A31 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A32 2.07211 -0.00000 0.00000 0.00000 0.00000 2.07211 A33 2.06774 -0.00000 0.00000 -0.00000 -0.00000 2.06774 A34 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A35 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A36 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 A37 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A38 2.14777 -0.00000 0.00000 -0.00000 -0.00000 2.14777 A39 2.10301 -0.00000 0.00000 -0.00000 -0.00000 2.10301 A40 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 A41 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A42 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A43 2.22301 -0.00000 0.00000 -0.00000 -0.00000 2.22301 A44 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 A45 2.01250 0.00000 0.00000 0.00000 0.00000 2.01250 A46 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A47 2.19508 -0.00000 0.00000 -0.00000 -0.00000 2.19508 A48 2.11942 0.00000 0.00000 -0.00000 -0.00000 2.11942 A49 1.94941 0.00000 0.00000 -0.00000 -0.00000 1.94941 A50 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A51 2.23134 -0.00000 0.00000 -0.00000 -0.00000 2.23134 A52 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 2.18661 -0.00000 0.00000 -0.00000 -0.00000 2.18661 A55 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A58 2.10454 0.00000 0.00000 -0.00000 -0.00000 2.10454 A59 2.10669 0.00000 0.00000 -0.00000 -0.00000 2.10669 A60 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A61 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A62 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A63 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09895 -0.00000 0.00000 0.00000 0.00000 2.09895 A65 2.09113 0.00000 0.00000 -0.00000 -0.00000 2.09113 A66 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.10289 0.00000 0.00000 0.00000 0.00000 2.10289 A70 2.10511 0.00000 0.00000 -0.00000 -0.00000 2.10511 A71 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A72 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A74 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D1 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D2 3.07850 -0.00000 0.00000 -0.00000 -0.00000 3.07850 D3 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D4 3.12524 0.00000 0.00000 -0.00000 -0.00000 3.12524 D5 -2.87944 0.00000 0.00000 -0.00000 -0.00000 -2.87944 D6 -0.81726 -0.00000 0.00000 -0.00000 -0.00000 -0.81726 D7 1.28417 0.00000 0.00000 -0.00000 -0.00000 1.28417 D8 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D9 3.13664 -0.00000 0.00000 0.00000 0.00000 3.13664 D10 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D11 3.12957 -0.00000 0.00000 -0.00000 -0.00000 3.12957 D12 -0.01221 0.00000 0.00000 0.00000 0.00000 -0.01221 D13 -3.02546 -0.00000 0.00000 -0.00000 -0.00000 -3.02546 D14 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D15 -3.12781 -0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01573 -0.00000 0.00000 -0.00000 -0.00000 0.01573 D17 -3.12537 -0.00000 0.00000 0.00000 0.00000 -3.12537 D18 3.01563 -0.00000 0.00000 0.00000 0.00000 3.01563 D19 -0.12547 0.00000 0.00000 0.00000 0.00000 -0.12547 D20 1.74802 0.00000 0.00000 0.00000 0.00000 1.74802 D21 -0.36167 0.00000 0.00000 0.00000 0.00000 -0.36167 D22 -2.45015 0.00000 0.00000 0.00000 0.00000 -2.45015 D23 -1.23827 0.00000 0.00000 0.00000 0.00000 -1.23827 D24 2.93523 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84675 0.00000 0.00000 0.00000 0.00000 0.84675 D26 0.01238 0.00000 0.00000 0.00000 0.00000 0.01238 D27 -3.07587 0.00000 0.00000 0.00000 0.00000 -3.07587 D28 -0.01271 -0.00000 0.00000 -0.00000 -0.00000 -0.01271 D29 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D30 1.20775 -0.00000 0.00000 0.00000 0.00000 1.20775 D31 -0.88626 -0.00000 0.00000 0.00000 0.00000 -0.88626 D32 -2.94876 -0.00000 0.00000 0.00000 0.00000 -2.94876 D33 -2.99449 -0.00000 0.00000 0.00000 0.00000 -2.99449 D34 1.19468 -0.00000 0.00000 0.00000 0.00000 1.19468 D35 -0.86781 -0.00000 0.00000 -0.00000 -0.00000 -0.86781 D36 -0.89436 0.00000 0.00000 0.00000 0.00000 -0.89436 D37 -2.98836 0.00000 0.00000 0.00000 0.00000 -2.98836 D38 1.23232 0.00000 0.00000 -0.00000 -0.00000 1.23232 D39 -0.08455 0.00000 0.00000 -0.00000 -0.00000 -0.08455 D40 -3.11788 0.00000 0.00000 -0.00000 -0.00000 -3.11788 D41 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 D42 -1.10201 -0.00000 0.00000 -0.00000 -0.00000 -1.10201 D43 -2.23899 -0.00000 0.00000 -0.00000 -0.00000 -2.23899 D44 1.01087 -0.00000 0.00000 -0.00000 -0.00000 1.01087 D45 0.13166 0.00000 0.00000 0.00000 0.00000 0.13166 D46 -3.01005 0.00000 0.00000 0.00000 0.00000 -3.01005 D47 -1.91722 0.00000 0.00000 0.00000 0.00000 -1.91722 D48 1.22426 0.00000 0.00000 0.00000 0.00000 1.22426 D49 2.28130 0.00000 0.00000 0.00000 0.00000 2.28130 D50 -0.86041 0.00000 0.00000 0.00000 0.00000 -0.86041 D51 -3.06318 0.00000 0.00000 0.00000 0.00000 -3.06318 D52 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D53 -0.02663 0.00000 0.00000 0.00000 0.00000 -0.02663 D54 3.04548 -0.00000 0.00000 0.00000 0.00000 3.04548 D55 0.02431 -0.00000 0.00000 -0.00000 -0.00000 0.02431 D56 3.11084 0.00000 0.00000 -0.00000 -0.00000 3.11084 D57 -3.00990 -0.00000 0.00000 -0.00000 -0.00000 -3.00990 D58 0.07664 0.00000 0.00000 -0.00000 -0.00000 0.07664 D59 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D60 -0.05553 0.00000 0.00000 0.00000 0.00000 -0.05553 D61 0.06324 -0.00000 0.00000 -0.00000 -0.00000 0.06324 D62 -3.13006 0.00000 0.00000 0.00000 0.00000 -3.13006 D63 -3.10532 0.00000 0.00000 -0.00000 -0.00000 -3.10532 D64 0.08933 0.00000 0.00000 -0.00000 -0.00000 0.08933 D65 0.08866 -0.00000 0.00000 -0.00000 -0.00000 0.08866 D66 -2.99987 -0.00000 0.00000 -0.00000 -0.00000 -2.99987 D67 -0.03864 0.00000 0.00000 0.00000 0.00000 -0.03864 D68 3.04733 0.00000 0.00000 0.00000 0.00000 3.04733 D69 3.04166 0.00000 0.00000 0.00000 0.00000 3.04166 D70 -0.04356 -0.00000 0.00000 0.00000 0.00000 -0.04356 D71 0.07045 0.00000 0.00000 -0.00000 -0.00000 0.07045 D72 -3.13179 -0.00000 0.00000 -0.00000 -0.00000 -3.13179 D73 -3.07103 0.00000 0.00000 0.00000 0.00000 -3.07103 D74 0.00991 0.00000 0.00000 -0.00000 -0.00000 0.00991 D75 0.00726 -0.00000 0.00000 0.00000 0.00000 0.00726 D76 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13364 D77 -3.11657 0.00000 0.00000 0.00000 0.00000 -3.11656 D78 0.00981 0.00000 0.00000 0.00000 0.00000 0.00981 D79 -2.98830 0.00000 0.00000 0.00003 0.00003 -2.98827 D80 0.15104 0.00000 0.00000 0.00003 0.00003 0.15108 D81 0.16928 0.00000 0.00000 0.00003 0.00003 0.16931 D82 -2.97457 0.00000 0.00000 0.00003 0.00003 -2.97453 D83 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D84 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D85 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D86 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12377 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D89 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D90 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D91 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D92 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D93 3.12723 0.00000 0.00000 -0.00000 -0.00000 3.12723 D94 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D95 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D96 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D97 3.13558 0.00000 0.00000 -0.00000 -0.00000 3.13558 D98 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D99 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D103 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D104 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D105 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D106 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.966447D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7785 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6895 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3478 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3705 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4116 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3198 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3201 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4385 -DE/DX = 0.0 ! ! R13 R(9,22) 1.341 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3402 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5486 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5638 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4748 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3888 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3992 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3803 -DE/DX = 0.0 ! ! R29 R(18,35) 1.09 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3674 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0846 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4015 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0821 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4695 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4027 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3867 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0851 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4019 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4024 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3859 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0851 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.869 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.8625 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3867 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2363 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8149 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8076 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.8866 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0889 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2524 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2253 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5203 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3027 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1512 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5461 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6533 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7342 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8709 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4839 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2375 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.862 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7741 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8769 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3212 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.1702 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.7001 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.0332 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4705 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6113 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.6344 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.983 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1768 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7233 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4731 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8212 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6397 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.3285 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5391 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0579 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.4936 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.9138 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.3467 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.6638 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.3691 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3234 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3076 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7179 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.769 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4341 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6927 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4531 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8465 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.6268 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.0839 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2837 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5687 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1467 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2845 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5812 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7045 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7104 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6421 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4426 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9149 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2607 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8131 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9261 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6169 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8964 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4867 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6139 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.059 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.327 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9755 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9863 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.401 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.3849 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0049 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.0628 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.98 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8254 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.5775 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2183 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7161 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6591 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.311 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6993 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.3463 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2971 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2101 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9013 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0704 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.783 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.1887 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.1541 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.7219 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.3831 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9474 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1766 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5154 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7096 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.2342 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7282 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9058 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.199 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.7788 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.9512 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5718 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.4504 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.722 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2429 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.2207 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.6069 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8446 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.6415 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.6563 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1406 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.2845 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.9186 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.5435 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.4629 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.8484 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.1452 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.7088 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.2976 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.5074 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.511 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5255 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.4929 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.3927 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.2382 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.4545 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.391 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7805 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1819 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.6232 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3391 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9218 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.1184 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.0797 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.8801 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2139 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.5993 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.2743 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4956 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.0365 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.4385 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9572 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5679 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4162 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5445 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.566 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5623 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -171.215 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 8.6561 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 9.7008 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -170.4281 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8342 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.8924 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2948 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.9786 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8507 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0376 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2752 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8365 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1108 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.861 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.1769 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5733 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0963 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9815 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6553 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2299 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1157 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9774 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9992 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0924 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0717 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9586 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8346 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0523 -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 0.432106D+01 0.109830D+02 0.366355D+02 x 0.101540D+00 0.258089D+00 0.860891D+00 y -0.358148D+01 -0.910322D+01 -0.303651D+02 z 0.241542D+01 0.613938D+01 0.204788D+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 0.584392D+03 0.865980D+02 0.963533D+02 aniso 0.887636D+03 0.131534D+03 0.146351D+03 xx 0.206145D+03 0.305475D+02 0.339887D+02 yx -0.532951D+02 -0.789753D+01 -0.878718D+01 yy 0.473166D+03 0.701159D+02 0.780145D+02 zx 0.272622D+01 0.403984D+00 0.449493D+00 zy -0.249541D+03 -0.369782D+02 -0.411437D+02 zz 0.107387D+04 0.159131D+03 0.177057D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.90631413 17.84354412 -0.04853107 9 -0.05029214 9.83013358 -10.24874000 9 5.66839425 18.38987927 -10.61628235 8 4.99795337 14.25649513 -3.76462346 1 3.20157259 13.96828199 -3.59606691 7 9.20865519 9.09156039 -7.86280019 7 9.17279052 12.84196716 -9.91833575 7 8.85683252 13.18695247 -7.40759628 7 3.33093580 21.94682403 -2.71818672 7 -0.63369251 34.71518303 2.52374880 6 9.38112002 10.36184392 -10.08918046 6 8.86149876 10.93582075 -6.22008295 6 8.28069172 15.64570858 -6.40179557 6 5.41963218 15.88463234 -5.83516514 6 3.88527078 15.05319328 -8.22010072 6 2.49186728 12.81146375 -8.15176361 6 1.28140480 11.99948290 -10.33428375 6 1.32141521 13.43100521 -12.55693673 6 2.77008334 15.59964419 -12.60658859 6 4.05890094 16.36407083 -10.50143700 6 4.69622760 18.51732152 -5.27598556 6 3.96511011 19.50625375 -2.96872195 6 3.03946160 20.55163203 1.40342812 6 2.83011595 22.55855766 -0.31209005 6 2.09488749 25.15594920 0.33975984 6 1.89137881 25.94891663 2.85946758 6 1.18815762 28.40779518 3.43063438 6 0.68112728 30.11471152 1.46919861 6 0.88668598 29.34425086 -1.05821265 6 1.59018568 26.88214849 -1.60759155 6 -0.04381038 32.65205608 2.05027808 1 9.68307755 9.43633698 -11.88590889 1 8.60859527 10.75818215 -4.20343172 1 2.42082976 11.62207179 -6.48657622 1 0.13593339 12.83540688 -14.13251081 1 4.73195008 19.85317424 -6.83011740 1 2.69003279 20.58152980 3.41805740 1 2.30193404 24.65882516 4.39952930 1 1.03611317 29.01809008 5.38199200 1 0.49228645 30.67490077 -2.56761905 1 1.75465648 26.26268560 -3.55452205 1 8.85722244 17.04290077 -7.79491765 1 9.31545090 15.94336894 -4.63991535 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.432106D+01 0.109830D+02 0.366355D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.432106D+01 0.109830D+02 0.366355D+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 0.584392D+03 0.865980D+02 0.963533D+02 aniso 0.887636D+03 0.131534D+03 0.146351D+03 xx 0.205353D+03 0.304302D+02 0.338581D+02 yx -0.418885D+02 -0.620724D+01 -0.690649D+01 yy 0.653728D+03 0.968725D+02 0.107785D+03 zx 0.248979D+02 0.368949D+01 0.410512D+01 zy 0.371565D+03 0.550602D+02 0.612628D+02 zz 0.894096D+03 0.132491D+03 0.147417D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\03-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1837631951,5.328636113 6,7.7633350318\F,-0.0890591053,7.4044442115,1.2805583776\F,2.988086926 6,10.1370631858,4.8550723655\O,2.6913048482,5.9040159453,5.0772305429\ H,1.7412283709,5.7329016272,5.0230165318\N,4.8336158316,6.2005607876,1 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 2 hours 38 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 40 minutes 2.2 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 08:37:17 2023.