Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_acetone.com Output=isavuconazole_2113413_APFD_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-89701.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= 89703. 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 2-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=acetone) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=19,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=19,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3277 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3283 234. Error on total polarization charges = 0.00982 SCF Done: E(RAPFD) = -1753.58882076 A.U. after 19 cycles NFock= 19 Conv=0.51D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03655 -24.75992 -24.75971 -19.23497 -14.46731 Alpha occ. eigenvalues -- -14.40418 -14.39969 -14.38317 -14.36822 -10.32425 Alpha occ. eigenvalues -- -10.31235 -10.30300 -10.29637 -10.28955 -10.28620 Alpha occ. eigenvalues -- -10.28056 -10.27520 -10.27466 -10.27171 -10.26837 Alpha occ. eigenvalues -- -10.26026 -10.25830 -10.25458 -10.24828 -10.24744 Alpha occ. eigenvalues -- -10.24363 -10.23906 -10.23008 -10.22499 -10.20438 Alpha occ. eigenvalues -- -8.05149 -5.99782 -5.99412 -5.99192 -1.24817 Alpha occ. eigenvalues -- -1.24327 -1.11267 -1.09212 -1.01896 -0.93832 Alpha occ. eigenvalues -- -0.93589 -0.90673 -0.89225 -0.87160 -0.85365 Alpha occ. eigenvalues -- -0.85028 -0.82529 -0.79210 -0.79048 -0.76692 Alpha occ. eigenvalues -- -0.76047 -0.73682 -0.68757 -0.67521 -0.65118 Alpha occ. eigenvalues -- -0.64872 -0.63446 -0.62775 -0.61694 -0.60791 Alpha occ. eigenvalues -- -0.59089 -0.58076 -0.56625 -0.55776 -0.55182 Alpha occ. eigenvalues -- -0.54097 -0.53112 -0.51700 -0.51278 -0.50615 Alpha occ. eigenvalues -- -0.49091 -0.48448 -0.47936 -0.47313 -0.47030 Alpha occ. eigenvalues -- -0.46257 -0.45620 -0.45272 -0.44740 -0.44657 Alpha occ. eigenvalues -- -0.43929 -0.43729 -0.42857 -0.42545 -0.42242 Alpha occ. eigenvalues -- -0.41837 -0.39925 -0.39729 -0.38731 -0.38289 Alpha occ. eigenvalues -- -0.38041 -0.37598 -0.37232 -0.36189 -0.35177 Alpha occ. eigenvalues -- -0.34618 -0.33348 -0.32899 -0.32235 -0.31592 Alpha occ. eigenvalues -- -0.30589 -0.29660 -0.28781 -0.28023 -0.27042 Alpha occ. eigenvalues -- -0.26482 -0.24538 -0.19222 Alpha virt. eigenvalues -- -0.15549 -0.07473 -0.02678 -0.01811 -0.00262 Alpha virt. eigenvalues -- 0.00506 0.00820 0.01061 0.02742 0.03556 Alpha virt. eigenvalues -- 0.05139 0.06680 0.08789 0.09874 0.10496 Alpha virt. eigenvalues -- 0.10862 0.12152 0.12617 0.13762 0.14168 Alpha virt. eigenvalues -- 0.15077 0.15379 0.15660 0.16387 0.17010 Alpha virt. eigenvalues -- 0.17435 0.17578 0.17596 0.18752 0.19176 Alpha virt. eigenvalues -- 0.19878 0.20507 0.20754 0.22063 0.22456 Alpha virt. eigenvalues -- 0.23291 0.24014 0.24900 0.25567 0.26725 Alpha virt. eigenvalues -- 0.27366 0.28759 0.29404 0.29926 0.30303 Alpha virt. eigenvalues -- 0.32229 0.32603 0.33935 0.34968 0.35607 Alpha virt. eigenvalues -- 0.36323 0.37319 0.38593 0.39974 0.40494 Alpha virt. eigenvalues -- 0.41330 0.43138 0.44509 0.45298 0.46370 Alpha virt. eigenvalues -- 0.47521 0.48435 0.49287 0.49778 0.50104 Alpha virt. eigenvalues -- 0.50438 0.51350 0.52467 0.52823 0.53198 Alpha virt. eigenvalues -- 0.53860 0.54200 0.54446 0.54951 0.55669 Alpha virt. eigenvalues -- 0.55799 0.56567 0.56980 0.57630 0.57903 Alpha virt. eigenvalues -- 0.58664 0.59112 0.59409 0.59742 0.60246 Alpha virt. eigenvalues -- 0.60886 0.61259 0.62149 0.62411 0.62763 Alpha virt. eigenvalues -- 0.63884 0.64284 0.65161 0.65481 0.66244 Alpha virt. eigenvalues -- 0.66477 0.66797 0.66940 0.67454 0.68217 Alpha virt. eigenvalues -- 0.70497 0.70542 0.71264 0.71315 0.72386 Alpha virt. eigenvalues -- 0.72674 0.72860 0.73866 0.75203 0.75916 Alpha virt. eigenvalues -- 0.76625 0.77184 0.77471 0.77855 0.78682 Alpha virt. eigenvalues -- 0.78751 0.79189 0.79988 0.80017 0.80879 Alpha virt. eigenvalues -- 0.82289 0.82491 0.82938 0.83636 0.83878 Alpha virt. eigenvalues -- 0.84096 0.84713 0.85918 0.86220 0.86611 Alpha virt. eigenvalues -- 0.86898 0.87758 0.88286 0.88549 0.89092 Alpha virt. eigenvalues -- 0.89744 0.90121 0.90838 0.91320 0.92718 Alpha virt. eigenvalues -- 0.92831 0.93756 0.94487 0.95242 0.96336 Alpha virt. eigenvalues -- 0.97460 0.98792 0.99036 1.00328 1.01481 Alpha virt. eigenvalues -- 1.01947 1.02983 1.04523 1.05240 1.06401 Alpha 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0.000137 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017603 4 O 0.000000 0.000000 0.004600 0.008781 -0.000000 0.002657 5 H 0.000000 0.000000 -0.000166 0.000137 -0.000000 -0.000026 6 N 0.000000 -0.041325 -0.029817 0.000110 0.000000 -0.000000 7 N 0.000000 -0.047933 0.003042 -0.000078 -0.000002 -0.000011 8 N 0.000000 0.005475 -0.041054 0.000039 -0.000000 0.000042 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000966 10 N 0.890028 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404268 0.005535 -0.000046 0.000001 -0.000000 12 C 0.000000 0.006010 0.391062 0.001300 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.001994 -0.000780 0.000001 -0.001305 14 C 0.000000 0.000001 -0.000387 -0.009154 0.000012 -0.023988 15 C -0.000000 -0.000000 0.000126 -0.042790 0.000477 -0.008465 16 C -0.000000 0.000006 0.000062 0.361046 0.005128 -0.000228 17 C 0.000000 0.000011 -0.000000 -0.017612 -0.043791 0.000007 18 C -0.000000 0.000011 0.000000 0.005947 0.367349 -0.000015 19 C 0.000000 0.000003 0.000000 0.000065 -0.031347 0.000188 20 C 0.000000 0.000001 -0.000008 0.003342 0.002769 0.000314 21 C -0.000000 -0.000000 0.000039 0.000573 0.000002 0.350539 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027059 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000046 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000434 25 C 0.001078 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005096 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041103 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246068 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041123 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004691 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.659802 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508659 -0.000107 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.472424 0.000117 0.000000 -0.000001 34 H -0.000000 -0.000000 0.000117 0.527488 -0.000129 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000129 0.544378 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.472233 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000193 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005243 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005409 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000019 -0.000090 -0.000003 -0.000000 0.000453 43 H 0.000000 0.000005 0.000991 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.026102 -0.000004 -0.000000 -0.000000 0.000091 -0.000018 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011130 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002865 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000202 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000187 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004241 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030252 9 N 0.003748 0.000018 0.000001 -0.000004 0.015597 0.000002 10 N 0.000000 -0.000000 0.000537 0.000515 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000062 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003973 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376401 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030502 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005996 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000068 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000074 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001153 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000035 -0.000826 22 C 0.002400 -0.000002 -0.000000 0.000000 -0.000313 0.000164 23 C 0.361463 0.004384 0.000004 0.000001 0.000574 0.000000 24 C -0.007179 -0.009909 -0.000163 -0.000157 -0.011209 0.000000 25 C -0.004518 -0.035107 0.002556 0.002743 -0.039343 0.000000 26 C 0.002362 0.373969 -0.026741 0.000463 0.004317 0.000000 27 C 0.000067 -0.029337 0.379930 0.003820 0.000431 -0.000000 28 C 0.000001 0.003259 -0.038731 -0.039569 0.003366 0.000000 29 C 0.000001 0.000499 0.003735 0.380541 -0.031996 -0.000000 30 C -0.000166 0.004235 0.000529 -0.027132 0.377778 -0.000000 31 C 0.000000 -0.000193 -0.005243 -0.005409 -0.000172 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000077 0.000453 37 H 0.437641 0.002247 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002247 0.523397 -0.004021 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004021 0.508596 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.510334 -0.003949 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003949 0.510635 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488002 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016512 43 1 S 0.000937 2 F -0.000000 3 F 0.000128 4 O -0.001456 5 H -0.000268 6 N 0.000075 7 N 0.002649 8 N -0.035255 9 N -0.000018 10 N 0.000000 11 C -0.000249 12 C -0.000698 13 C 0.386108 14 C -0.039123 15 C 0.005849 16 C 0.000037 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000017 21 C -0.002204 22 C 0.001025 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000991 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 -0.016512 43 H 0.498321 Mulliken charges: 1 1 S 0.412674 2 F -0.298753 3 F -0.307546 4 O -0.564973 5 H 0.357502 6 N -0.516962 7 N -0.284289 8 N -0.297265 9 N -0.501221 10 N -0.532160 11 C 0.186568 12 C 0.283546 13 C -0.074966 14 C 0.146566 15 C -0.023042 16 C -0.225112 17 C 0.343567 18 C -0.226515 19 C -0.182964 20 C 0.319546 21 C -0.078471 22 C 0.051587 23 C -0.356404 24 C 0.288700 25 C 0.054114 26 C -0.152397 27 C -0.115519 28 C 0.046192 29 C -0.110512 30 C -0.135408 31 C 0.286483 32 H 0.165071 33 H 0.191612 34 H 0.162517 35 H 0.155022 36 H 0.211363 37 H 0.228120 38 H 0.166679 39 H 0.179127 40 H 0.177915 41 H 0.174273 42 H 0.196139 43 H 0.199594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.412674 2 F -0.298753 3 F -0.307546 4 O -0.207471 6 N -0.516962 7 N -0.284289 8 N -0.297265 9 N -0.501221 10 N -0.532160 11 C 0.351640 12 C 0.475158 13 C 0.320766 14 C 0.146566 15 C -0.023042 16 C -0.062595 17 C 0.343567 18 C -0.071493 19 C -0.182964 20 C 0.319546 21 C 0.132892 22 C 0.051587 23 C -0.128284 24 C 0.288700 25 C 0.054114 26 C 0.014283 27 C 0.063607 28 C 0.046192 29 C 0.067403 30 C 0.038865 31 C 0.286483 Electronic spatial extent (au): = 101930.8868 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4394 Y= -9.2328 Z= 5.7466 Tot= 10.8840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.4025 YY= -312.5364 ZZ= -190.3296 XY= -10.3012 XZ= 38.9615 YZ= -41.5843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.3537 YY= -84.7802 ZZ= 37.4266 XY= -10.3012 XZ= 38.9615 YZ= -41.5843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1133.5535 YYY= -5598.2470 ZZZ= -5257.0742 XYY= -560.8063 XXY= -1393.9232 XXZ= -1148.1762 XZZ= 75.5501 YZZ= -2388.6180 YYZ= -2081.8719 XYZ= 188.2262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7362.8191 YYYY= -80190.1874 ZZZZ= -111840.1335 XXXY= -8329.9949 XXXZ= -5415.6220 YYYX= -10626.4261 YYYZ= -38254.2245 ZZZX= -701.8836 ZZZY= -52764.8709 XXYY= -12395.2480 XXZZ= -12451.4312 YYZZ= -36467.8790 XXYZ= -9013.4760 YYXZ= -1115.9723 ZZXY= -42.2475 N-N= 2.817737371237D+03 E-N=-9.740615585159D+03 KE= 1.741047099497D+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 -0.001502166 0.001607381 0.004770128 2 9 -0.001748475 -0.003001643 -0.003281239 3 9 0.002832041 0.003035291 0.002695945 4 8 -0.002652664 0.002166937 -0.000053431 5 1 0.002735013 -0.000973311 -0.000229968 6 7 0.000144898 0.001521735 -0.002284082 7 7 0.000410884 -0.001960401 -0.000638887 8 7 -0.001025864 -0.001781855 -0.001857290 9 7 -0.000469604 0.000375734 0.002667581 10 7 -0.000293258 0.000438396 0.001021282 11 6 0.000425572 0.001842860 -0.003134604 12 6 -0.000492354 0.000024482 0.005794638 13 6 0.001346624 0.000539453 0.003749572 14 6 -0.002116287 -0.004934689 -0.001575645 15 6 0.002635804 0.000720213 0.002913766 16 6 0.000746391 -0.001411423 -0.001625606 17 6 0.000797689 0.003766332 0.003494180 18 6 -0.001307361 -0.006479106 0.000041282 19 6 0.003200167 0.014333640 0.002545393 20 6 -0.006766697 -0.009265573 -0.006911914 21 6 0.000192799 0.000229758 0.001904178 22 6 0.000499549 -0.003337649 -0.001941314 23 6 0.001879912 -0.003619943 -0.006225743 24 6 0.000013606 0.005806573 -0.000847142 25 6 -0.000362240 0.000332913 0.000729420 26 6 0.000592882 -0.001936870 -0.000394591 27 6 -0.000166425 -0.000757524 0.001638327 28 6 0.000373678 -0.000692069 -0.001137520 29 6 -0.000397769 0.002297515 0.000086810 30 6 0.000018078 0.000423618 -0.000232921 31 6 0.000461875 -0.000567781 -0.001696477 32 1 0.000099112 0.000076935 -0.000084883 33 1 0.000063956 0.000619802 0.000321811 34 1 -0.000451980 0.000133003 0.001078845 35 1 0.000193210 0.000027003 -0.000611004 36 1 0.000282391 0.000035052 0.000188388 37 1 0.000381230 -0.000144280 -0.000387250 38 1 -0.000407824 0.000640897 0.000458659 39 1 0.000184587 -0.000200716 -0.000773243 40 1 0.000162219 -0.000319665 -0.000560002 41 1 -0.000353861 0.000279123 0.000743331 42 1 0.000205700 -0.000678163 0.000319109 43 1 -0.000365035 0.000788014 -0.000677889 ------------------------------------------------------------------- Cartesian Forces: Max 0.014333640 RMS 0.002562398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008444173 RMS 0.001358793 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01132 0.01166 0.01215 Eigenvalues --- 0.01388 0.01486 0.01506 0.01570 0.01690 Eigenvalues --- 0.01690 0.01787 0.01789 0.01831 0.01930 Eigenvalues --- 0.02031 0.02064 0.02065 0.02125 0.02130 Eigenvalues --- 0.02133 0.02153 0.02167 0.02167 0.02180 Eigenvalues --- 0.02197 0.02197 0.02200 0.02247 0.02250 Eigenvalues --- 0.02255 0.02313 0.02321 0.02454 0.02461 Eigenvalues --- 0.02515 0.02550 0.04490 0.05531 0.05753 Eigenvalues --- 0.06913 0.07538 0.09237 0.12665 0.15933 Eigenvalues --- 0.15967 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16888 0.17742 0.22000 0.22000 0.22034 Eigenvalues --- 0.22968 0.23128 0.23305 0.23471 0.23658 Eigenvalues --- 0.23908 0.24000 0.24644 0.24808 0.24946 Eigenvalues --- 0.24962 0.24967 0.24976 0.24993 0.24997 Eigenvalues --- 0.25000 0.25000 0.26181 0.27180 0.27928 Eigenvalues --- 0.34338 0.34890 0.34903 0.34957 0.35247 Eigenvalues --- 0.35299 0.35311 0.35371 0.35452 0.35459 Eigenvalues --- 0.35530 0.35726 0.35770 0.35815 0.35949 Eigenvalues --- 0.40131 0.40967 0.41565 0.42282 0.42343 Eigenvalues --- 0.43139 0.43993 0.44583 0.45295 0.45327 Eigenvalues --- 0.45819 0.46524 0.46701 0.46726 0.47762 Eigenvalues --- 0.47947 0.49834 0.51570 0.51685 0.53139 Eigenvalues --- 0.53369 0.53890 0.54000 0.55943 0.56883 Eigenvalues --- 0.58602 0.62132 1.26176 RFO step: Lambda=-1.55805471D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03673114 RMS(Int)= 0.00037327 Iteration 2 RMS(Cart)= 0.00067139 RMS(Int)= 0.00002128 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00175 0.00000 -0.00637 -0.00637 3.36454 R2 3.21406 -0.00552 0.00000 -0.01550 -0.01551 3.19855 R3 2.53496 0.00468 0.00000 0.00821 0.00821 2.54317 R4 2.56825 0.00489 0.00000 0.00918 0.00918 2.57743 R5 1.83310 -0.00255 0.00000 -0.00477 -0.00477 1.82834 R6 2.67499 -0.00117 0.00000 -0.00270 -0.00270 2.67229 R7 2.56909 0.00020 0.00000 0.00081 0.00081 2.56990 R8 2.48738 0.00431 0.00000 0.00700 0.00699 2.49438 R9 2.55502 0.00130 0.00000 0.00199 0.00200 2.55702 R10 2.49319 0.00032 0.00000 0.00060 0.00060 2.49379 R11 2.55086 -0.00293 0.00000 -0.00560 -0.00560 2.54525 R12 2.71375 0.00169 0.00000 0.00419 0.00419 2.71794 R13 2.52650 0.00137 0.00000 0.00243 0.00244 2.52893 R14 2.54229 -0.00297 0.00000 -0.00521 -0.00521 2.53708 R15 2.19679 0.00115 0.00000 0.00091 0.00091 2.19770 R16 2.04373 0.00012 0.00000 0.00033 0.00033 2.04406 R17 2.04161 -0.00039 0.00000 -0.00109 -0.00109 2.04052 R18 2.92295 0.00058 0.00000 0.00206 0.00206 2.92501 R19 2.05745 -0.00052 0.00000 -0.00149 -0.00149 2.05596 R20 2.06763 -0.00108 0.00000 -0.00312 -0.00312 2.06451 R21 2.96296 0.00064 0.00000 0.00242 0.00242 2.96538 R22 2.78235 0.00007 0.00000 0.00019 0.00019 2.78254 R23 2.64066 -0.00071 0.00000 -0.00187 -0.00189 2.63877 R24 2.63766 0.00112 0.00000 0.00247 0.00247 2.64013 R25 2.62573 -0.00026 0.00000 -0.00093 -0.00096 2.62477 R26 2.04822 -0.00017 0.00000 -0.00047 -0.00047 2.04775 R27 2.64916 0.00056 0.00000 0.00116 0.00116 2.65032 R28 2.58935 0.00559 0.00000 0.01124 0.01127 2.60062 R29 2.05855 0.00029 0.00000 0.00081 0.00081 2.05936 R30 2.57499 0.00226 0.00000 0.00463 0.00466 2.57964 R31 2.62193 -0.00218 0.00000 -0.00454 -0.00454 2.61739 R32 2.04948 0.00006 0.00000 0.00016 0.00016 2.04964 R33 2.63392 0.00411 0.00000 0.00877 0.00876 2.64268 R34 2.04512 -0.00016 0.00000 -0.00046 -0.00046 2.04467 R35 2.77743 -0.00008 0.00000 -0.00022 -0.00022 2.77722 R36 2.64868 0.00055 0.00000 0.00122 0.00122 2.64990 R37 2.64984 0.00092 0.00000 0.00199 0.00199 2.65183 R38 2.62020 -0.00043 0.00000 -0.00087 -0.00087 2.61933 R39 2.05276 -0.00076 0.00000 -0.00214 -0.00214 2.05062 R40 2.64887 0.00068 0.00000 0.00152 0.00152 2.65039 R41 2.05172 -0.00049 0.00000 -0.00139 -0.00139 2.05033 R42 2.64928 0.00061 0.00000 0.00135 0.00135 2.65063 R43 2.70261 -0.00070 0.00000 -0.00169 -0.00169 2.70091 R44 2.61973 -0.00086 0.00000 -0.00181 -0.00181 2.61791 R45 2.05192 -0.00041 0.00000 -0.00116 -0.00116 2.05075 R46 2.05077 -0.00044 0.00000 -0.00123 -0.00123 2.04954 A1 1.54915 -0.00023 0.00000 -0.00147 -0.00151 1.54764 A2 1.88409 0.00255 0.00000 0.01580 0.01580 1.89989 A3 1.78496 0.00104 0.00000 0.00610 0.00609 1.79105 A4 1.78164 0.00215 0.00000 0.00775 0.00776 1.78940 A5 1.91481 -0.00021 0.00000 -0.00142 -0.00144 1.91337 A6 2.10043 0.00194 0.00000 0.00895 0.00893 2.10935 A7 2.25533 -0.00170 0.00000 -0.00565 -0.00568 2.24965 A8 1.95954 -0.00162 0.00000 -0.00601 -0.00601 1.95353 A9 2.01589 -0.00242 0.00000 -0.00981 -0.00981 2.00608 A10 2.14781 0.00124 0.00000 0.00506 0.00506 2.15287 A11 2.11945 0.00118 0.00000 0.00474 0.00474 2.12419 A12 1.92729 -0.00055 0.00000 -0.00257 -0.00257 1.92472 A13 2.21561 0.00086 0.00000 0.00493 0.00493 2.22054 A14 2.14028 -0.00031 0.00000 -0.00236 -0.00236 2.13792 A15 1.93647 -0.00091 0.00000 -0.00371 -0.00373 1.93274 A16 1.87769 0.00049 0.00000 0.00611 0.00611 1.88380 A17 1.91977 0.00005 0.00000 -0.00376 -0.00378 1.91599 A18 1.92486 0.00057 0.00000 0.00636 0.00636 1.93122 A19 1.88751 0.00015 0.00000 -0.00218 -0.00220 1.88531 A20 1.91780 -0.00035 0.00000 -0.00286 -0.00285 1.91495 A21 1.82760 -0.00027 0.00000 -0.00186 -0.00186 1.82573 A22 1.94367 -0.00005 0.00000 0.00510 0.00508 1.94875 A23 1.95536 0.00099 0.00000 0.00711 0.00708 1.96244 A24 1.89981 0.00097 0.00000 0.00396 0.00394 1.90375 A25 1.96952 -0.00150 0.00000 -0.01327 -0.01326 1.95626 A26 1.86863 -0.00013 0.00000 -0.00094 -0.00096 1.86767 A27 2.08438 -0.00140 0.00000 -0.00482 -0.00483 2.07954 A28 2.11116 0.00244 0.00000 0.01045 0.01044 2.12160 A29 2.08127 -0.00102 0.00000 -0.00467 -0.00468 2.07658 A30 2.08471 -0.00076 0.00000 -0.00511 -0.00519 2.07952 A31 2.12830 -0.00023 0.00000 -0.00055 -0.00060 2.12770 A32 2.06648 0.00102 0.00000 0.00728 0.00724 2.07372 A33 2.07372 -0.00144 0.00000 -0.00471 -0.00477 2.06895 A34 2.09189 0.00025 0.00000 0.00197 0.00190 2.09379 A35 2.11569 0.00122 0.00000 0.00392 0.00386 2.11955 A36 2.04076 0.00311 0.00000 0.01441 0.01439 2.05515 A37 2.08181 -0.00168 0.00000 -0.00741 -0.00750 2.07431 A38 2.15814 -0.00139 0.00000 -0.00564 -0.00572 2.15241 A39 2.15778 -0.00844 0.00000 -0.03226 -0.03215 2.12563 A40 2.07637 -0.00201 0.00000 -0.00810 -0.00813 2.06824 A41 2.12443 -0.00389 0.00000 -0.01559 -0.01563 2.10880 A42 2.08049 0.00592 0.00000 0.02410 0.02413 2.10462 A43 2.22544 0.00009 0.00000 0.00042 0.00040 2.22584 A44 2.04942 0.00006 0.00000 0.00046 0.00043 2.04986 A45 2.00827 -0.00014 0.00000 -0.00076 -0.00079 2.00748 A46 1.96521 0.00143 0.00000 0.00565 0.00563 1.97083 A47 2.19297 0.00016 0.00000 0.00047 0.00046 2.19342 A48 2.12388 -0.00160 0.00000 -0.00655 -0.00656 2.11732 A49 1.94637 0.00085 0.00000 0.00353 0.00351 1.94988 A50 2.10467 -0.00091 0.00000 -0.00478 -0.00477 2.09990 A51 2.23192 0.00005 0.00000 0.00118 0.00119 2.23311 A52 2.00440 -0.00044 0.00000 -0.00161 -0.00163 2.00276 A53 2.08899 0.00094 0.00000 0.00373 0.00373 2.09272 A54 2.18965 -0.00050 0.00000 -0.00201 -0.00201 2.18764 A55 2.12515 -0.00119 0.00000 -0.00481 -0.00481 2.12033 A56 2.08013 0.00023 0.00000 0.00084 0.00084 2.08097 A57 2.07791 0.00096 0.00000 0.00397 0.00397 2.08188 A58 2.10721 -0.00064 0.00000 -0.00259 -0.00259 2.10462 A59 2.10200 0.00076 0.00000 0.00405 0.00405 2.10605 A60 2.07387 -0.00012 0.00000 -0.00143 -0.00143 2.07244 A61 2.09062 -0.00066 0.00000 -0.00265 -0.00265 2.08797 A62 2.10444 -0.00034 0.00000 -0.00283 -0.00283 2.10161 A63 2.08811 0.00100 0.00000 0.00548 0.00548 2.09359 A64 2.09292 0.00150 0.00000 0.00622 0.00622 2.09914 A65 2.09321 -0.00054 0.00000 -0.00226 -0.00226 2.09095 A66 2.09706 -0.00097 0.00000 -0.00396 -0.00396 2.09309 A67 2.09212 -0.00106 0.00000 -0.00458 -0.00458 2.08754 A68 2.08753 0.00106 0.00000 0.00560 0.00560 2.09312 A69 2.10354 -0.00001 0.00000 -0.00102 -0.00102 2.10252 A70 2.10556 -0.00011 0.00000 -0.00036 -0.00036 2.10520 A71 2.07322 0.00081 0.00000 0.00487 0.00487 2.07809 A72 2.10441 -0.00070 0.00000 -0.00451 -0.00451 2.09990 A73 3.13997 0.00009 0.00000 0.00501 0.00501 3.14498 A74 3.14094 0.00002 0.00000 0.00094 0.00094 3.14188 D1 -0.00450 -0.00013 0.00000 -0.00935 -0.00935 -0.01385 D2 3.08642 -0.00037 0.00000 -0.01931 -0.01936 3.06706 D3 -0.00418 0.00019 0.00000 0.01211 0.01209 0.00791 D4 3.11641 0.00019 0.00000 0.00893 0.00891 3.12532 D5 -2.89686 -0.00070 0.00000 0.00015 0.00015 -2.89671 D6 -0.84645 0.00027 0.00000 0.00631 0.00629 -0.84016 D7 1.24592 0.00075 0.00000 0.01350 0.01352 1.25944 D8 0.00481 -0.00011 0.00000 -0.00291 -0.00289 0.00192 D9 3.13773 -0.00010 0.00000 -0.00381 -0.00381 3.13392 D10 -0.01436 0.00007 0.00000 0.00295 0.00295 -0.01141 D11 3.12724 0.00019 0.00000 0.00589 0.00589 3.13312 D12 -0.01512 -0.00005 0.00000 0.00035 0.00036 -0.01476 D13 -3.00181 -0.00003 0.00000 -0.01041 -0.01047 -3.01228 D14 0.00641 0.00008 0.00000 0.00158 0.00157 0.00797 D15 -3.12667 0.00007 0.00000 0.00247 0.00247 -3.12420 D16 0.01961 -0.00005 0.00000 -0.00233 -0.00233 0.01728 D17 -3.12199 -0.00016 0.00000 -0.00513 -0.00510 -3.12709 D18 2.98848 0.00037 0.00000 0.01141 0.01136 2.99984 D19 -0.15312 0.00026 0.00000 0.00861 0.00859 -0.14454 D20 1.70919 0.00058 0.00000 0.02584 0.02584 1.73503 D21 -0.39772 0.00011 0.00000 0.01638 0.01638 -0.38133 D22 -2.48628 0.00021 0.00000 0.01832 0.01834 -2.46794 D23 -1.24381 0.00034 0.00000 0.01190 0.01189 -1.23192 D24 2.93247 -0.00013 0.00000 0.00244 0.00243 2.93491 D25 0.84391 -0.00002 0.00000 0.00439 0.00439 0.84830 D26 0.01224 0.00004 0.00000 0.00378 0.00375 0.01600 D27 -3.08096 0.00021 0.00000 0.01308 0.01305 -3.06791 D28 -0.01589 0.00014 0.00000 0.00587 0.00585 -0.01004 D29 -3.14001 0.00004 0.00000 -0.00067 -0.00070 -3.14071 D30 1.21008 -0.00025 0.00000 -0.01046 -0.01047 1.19961 D31 -0.87011 -0.00053 0.00000 -0.01734 -0.01734 -0.88745 D32 -2.94192 -0.00009 0.00000 -0.01058 -0.01056 -2.95249 D33 -2.99434 0.00014 0.00000 -0.00111 -0.00112 -2.99545 D34 1.20866 -0.00013 0.00000 -0.00799 -0.00799 1.20067 D35 -0.86315 0.00031 0.00000 -0.00123 -0.00121 -0.86437 D36 -0.89683 0.00015 0.00000 -0.00217 -0.00219 -0.89901 D37 -2.97701 -0.00013 0.00000 -0.00905 -0.00906 -2.98607 D38 1.23436 0.00031 0.00000 -0.00229 -0.00228 1.23208 D39 -0.10604 0.00051 0.00000 0.05121 0.05121 -0.05483 D40 -3.12554 0.00042 0.00000 0.04237 0.04235 -3.08319 D41 1.90012 0.00073 0.00000 0.05413 0.05416 1.95428 D42 -1.11938 0.00063 0.00000 0.04530 0.04530 -1.07408 D43 -2.24901 -0.00059 0.00000 0.03988 0.03989 -2.20912 D44 1.01468 -0.00069 0.00000 0.03104 0.03103 1.04571 D45 0.13601 -0.00023 0.00000 0.00463 0.00462 0.14063 D46 -2.99437 -0.00046 0.00000 -0.00879 -0.00881 -3.00318 D47 -1.92161 0.00047 0.00000 0.01114 0.01117 -1.91044 D48 1.23120 0.00024 0.00000 -0.00228 -0.00225 1.22894 D49 2.27169 0.00024 0.00000 0.01475 0.01474 2.28644 D50 -0.85868 0.00001 0.00000 0.00133 0.00132 -0.85737 D51 -3.04901 -0.00032 0.00000 -0.01278 -0.01275 -3.06176 D52 -0.00113 0.00020 0.00000 0.00809 0.00810 0.00697 D53 -0.02740 0.00002 0.00000 -0.00303 -0.00304 -0.03045 D54 3.02048 0.00054 0.00000 0.01784 0.01780 3.03828 D55 0.02682 -0.00001 0.00000 0.00195 0.00194 0.02876 D56 3.10343 0.00016 0.00000 0.00819 0.00820 3.11163 D57 -2.99289 -0.00008 0.00000 -0.00686 -0.00689 -2.99978 D58 0.08372 0.00009 0.00000 -0.00061 -0.00064 0.08308 D59 -3.14112 -0.00033 0.00000 -0.01451 -0.01445 3.12762 D60 -0.06561 0.00021 0.00000 0.00617 0.00619 -0.05942 D61 0.09087 -0.00076 0.00000 -0.03425 -0.03425 0.05662 D62 -3.11681 -0.00023 0.00000 -0.01356 -0.01361 -3.13042 D63 -3.10942 0.00048 0.00000 0.01775 0.01778 -3.09163 D64 0.10506 -0.00005 0.00000 -0.00202 -0.00200 0.10306 D65 0.09894 0.00001 0.00000 -0.00290 -0.00290 0.09604 D66 -2.96977 -0.00053 0.00000 -0.02267 -0.02268 -2.99245 D67 -0.04129 -0.00005 0.00000 -0.00165 -0.00165 -0.04294 D68 3.02393 0.00050 0.00000 0.01904 0.01906 3.04299 D69 3.02533 0.00031 0.00000 0.01025 0.01022 3.03555 D70 -0.04942 0.00005 0.00000 0.00348 0.00348 -0.04594 D71 0.07487 0.00005 0.00000 0.00183 0.00182 0.07669 D72 -3.12170 -0.00012 0.00000 -0.00863 -0.00862 -3.13032 D73 -3.07771 0.00028 0.00000 0.01498 0.01497 -3.06273 D74 0.00890 0.00011 0.00000 0.00453 0.00453 0.01344 D75 0.01232 -0.00021 0.00000 -0.01305 -0.01305 -0.00073 D76 3.13528 -0.00009 0.00000 -0.00601 -0.00603 3.12925 D77 -3.10637 -0.00019 0.00000 -0.00949 -0.00949 -3.11586 D78 0.01659 -0.00007 0.00000 -0.00245 -0.00247 0.01413 D79 -2.97560 0.00005 0.00000 0.00347 0.00347 -2.97213 D80 0.16421 0.00006 0.00000 0.00381 0.00381 0.16802 D81 0.18545 -0.00006 0.00000 -0.00382 -0.00383 0.18163 D82 -2.95792 -0.00005 0.00000 -0.00349 -0.00349 -2.96141 D83 -3.13531 -0.00004 0.00000 -0.00167 -0.00167 -3.13697 D84 0.02230 -0.00009 0.00000 -0.00404 -0.00404 0.01825 D85 0.00806 -0.00004 0.00000 -0.00200 -0.00200 0.00606 D86 -3.11752 -0.00010 0.00000 -0.00438 -0.00438 -3.12189 D87 3.13561 0.00004 0.00000 0.00187 0.00186 3.13748 D88 -0.00536 0.00008 0.00000 0.00338 0.00338 -0.00198 D89 -0.00771 0.00005 0.00000 0.00219 0.00219 -0.00552 D90 3.13450 0.00008 0.00000 0.00370 0.00370 3.13820 D91 -0.00262 0.00001 0.00000 0.00041 0.00041 -0.00221 D92 -3.13872 -0.00002 0.00000 -0.00061 -0.00061 -3.13933 D93 3.12321 0.00007 0.00000 0.00280 0.00279 3.12601 D94 -0.01289 0.00004 0.00000 0.00177 0.00177 -0.01112 D95 -0.00327 0.00002 0.00000 0.00102 0.00102 -0.00225 D96 3.14127 -0.00001 0.00000 -0.00033 -0.00033 3.14094 D97 3.13288 0.00004 0.00000 0.00201 0.00202 3.13489 D98 -0.00577 0.00001 0.00000 0.00066 0.00066 -0.00510 D99 0.00361 -0.00002 0.00000 -0.00084 -0.00083 0.00278 D100 -3.13910 -0.00004 0.00000 -0.00194 -0.00194 -3.14104 D101 -3.14093 0.00001 0.00000 0.00052 0.00052 -3.14041 D102 -0.00047 -0.00001 0.00000 -0.00058 -0.00058 -0.00104 D103 0.00193 -0.00002 0.00000 -0.00079 -0.00079 0.00114 D104 -3.14029 -0.00005 0.00000 -0.00233 -0.00232 3.14057 D105 -3.13853 0.00001 0.00000 0.00032 0.00031 -3.13821 D106 0.00244 -0.00003 0.00000 -0.00122 -0.00122 0.00122 Item Value Threshold Converged? Maximum Force 0.008444 0.000002 NO RMS Force 0.001359 0.000001 NO Maximum Displacement 0.208589 0.000006 NO RMS Displacement 0.036973 0.000004 NO Predicted change in Energy=-7.988838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192792 5.323280 7.764616 2 9 0 -0.113650 7.412042 1.308513 3 9 0 3.056689 10.145289 4.801817 4 8 0 2.688152 5.907868 5.068968 5 1 0 1.735943 5.740902 5.030160 6 7 0 4.810739 6.197348 1.547188 7 7 0 4.810555 8.204873 2.583651 8 7 0 4.684575 7.204400 3.485927 9 7 0 1.867281 7.707257 8.778255 10 7 0 -0.095372 9.163705 15.972067 11 6 0 4.888240 7.550840 1.440103 12 6 0 4.674080 6.018315 2.847798 13 6 0 4.408980 7.488430 4.868678 14 6 0 2.903788 7.301246 5.177217 15 6 0 2.060758 8.101307 4.122880 16 6 0 1.286248 7.399215 3.197101 17 6 0 0.616109 8.102245 2.204176 18 6 0 0.643784 9.503572 2.154316 19 6 0 1.451914 10.160944 3.053582 20 6 0 2.168831 9.488886 4.001122 21 6 0 2.541577 7.824556 6.505029 22 6 0 2.187581 7.098634 7.630252 23 6 0 1.777741 5.484948 9.397553 24 6 0 1.644452 6.827046 9.767225 25 6 0 1.278186 7.307481 11.106953 26 6 0 1.234000 6.441368 12.208878 27 6 0 0.880784 6.913475 13.463308 28 6 0 0.567662 8.270312 13.630720 29 6 0 0.613723 9.146828 12.536629 30 6 0 0.967430 8.663999 11.287255 31 6 0 0.202191 8.760875 14.922451 32 1 0 5.013347 8.066588 0.497575 33 1 0 4.568929 5.079319 3.370473 34 1 0 1.244888 6.316413 3.188968 35 1 0 -0.006766 10.017513 1.447040 36 1 0 2.548960 8.901073 6.637188 37 1 0 1.626515 4.607360 10.012104 38 1 0 1.487664 5.392065 12.098637 39 1 0 0.849532 6.241269 14.314403 40 1 0 0.370848 10.195734 12.672618 41 1 0 1.005810 9.331376 10.433188 42 1 0 4.717073 8.512614 5.068161 43 1 0 4.972436 6.803189 5.506256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166859 0.000000 3 F 5.725056 5.452051 0.000000 4 O 2.802435 4.924801 4.261798 0.000000 5 H 2.803635 4.479326 4.603817 0.967515 0.000000 6 N 6.802504 5.077604 5.408839 4.122149 4.668384 7 N 6.480637 5.148044 3.429507 3.994700 4.637865 8 N 5.296676 5.273255 3.609766 2.858797 3.636057 9 N 2.610894 7.733582 4.813600 4.203622 4.234622 10 N 9.345951 14.767819 11.647896 11.714352 11.610109 11 C 7.226821 5.005546 4.624593 4.550650 5.108949 12 C 5.551123 5.218643 4.844177 2.981561 3.670465 13 C 4.240969 5.756283 2.981955 2.345110 3.197665 14 C 3.333541 4.907554 2.872783 1.414114 1.954523 15 C 4.582260 3.622679 2.372909 2.469794 2.549544 16 C 5.098384 2.350882 3.640123 2.773687 2.512436 17 C 6.413039 1.345787 4.108308 4.161212 3.849175 18 C 7.165873 2.379830 3.639117 5.060012 4.860142 19 C 6.793065 3.612855 2.373157 4.866079 4.850186 20 C 5.613976 4.095504 1.363916 3.772754 3.910715 21 C 2.822160 5.850144 2.924393 2.399468 2.676920 22 C 1.780439 6.734856 4.247058 2.868566 2.967810 23 C 1.692597 8.527815 6.668979 4.443462 4.375087 24 C 2.563675 8.659270 6.136809 4.899777 4.860850 25 C 3.993091 9.897352 7.139395 6.356428 6.292148 26 C 4.681972 11.026166 8.479728 7.305990 7.230256 27 C 6.060130 12.205594 9.497401 8.645390 8.557115 28 C 6.762930 12.370837 9.362710 9.131332 9.040600 29 C 6.315464 11.384602 8.172658 8.400005 8.319062 30 C 5.007085 10.114912 6.972814 7.015999 6.948839 31 C 8.186216 13.684240 10.606224 10.555130 10.456101 32 H 8.263846 5.231840 5.164881 5.564552 6.057599 33 H 5.001404 5.623151 5.477195 2.666215 3.349338 34 H 4.777174 2.565568 4.532570 2.405062 1.990562 35 H 8.172248 2.611339 4.544845 6.104927 5.845099 36 H 3.768096 6.140154 2.274742 3.382006 3.637337 37 H 2.425781 9.308432 7.736999 5.220439 5.110446 38 H 4.391546 11.093750 8.848647 7.150068 7.081434 39 H 6.748834 13.093953 10.516759 9.432377 9.339875 40 H 7.151837 11.710106 8.316598 9.031677 8.950765 41 H 4.959338 9.391312 6.048215 6.582214 6.528194 42 H 4.880032 6.219494 2.343809 3.301700 4.070745 43 H 3.875144 6.622690 3.916114 2.492142 3.439478 6 7 8 9 10 6 N 0.000000 7 N 2.259295 0.000000 8 N 2.188328 1.353115 0.000000 9 N 7.951861 6.876307 6.016540 0.000000 10 N 15.522446 14.291157 13.512604 7.597643 0.000000 11 C 1.359932 1.319657 2.084921 7.937200 15.447191 12 C 1.319967 2.206679 1.346891 6.775025 14.313895 13 C 3.586168 2.428148 1.438272 4.668288 12.098801 14 C 4.246430 3.343484 2.457854 3.769173 11.357486 15 C 4.221570 3.152989 2.845096 4.676026 12.090526 16 C 4.072928 3.666899 3.416139 5.619765 12.970044 17 C 4.653513 4.212826 4.359063 6.703727 13.827065 18 C 5.353806 4.385536 4.836049 6.971388 13.841680 19 C 5.409346 3.915037 4.402065 6.242194 13.048978 20 C 4.882181 3.261383 3.437044 5.107458 12.187529 21 C 5.690087 4.546439 3.753933 2.374024 9.918247 22 C 6.685578 5.794130 4.839587 1.338254 8.891696 23 C 8.445994 7.938842 6.808342 2.308724 7.763121 24 C 8.831246 7.970342 6.988523 1.342567 6.854708 25 C 10.251850 9.269823 8.348302 2.435095 5.385310 26 C 11.248300 10.418575 9.411619 3.711159 4.831143 27 C 12.567868 11.639491 10.681835 4.853143 3.508602 28 C 12.973536 11.834026 11.000090 5.054944 2.592232 29 C 12.127745 10.842622 10.112373 4.215347 3.507896 30 C 10.757523 9.525394 8.764036 2.831991 4.829774 31 C 14.377345 13.183024 12.381779 6.452424 1.162975 32 H 2.153322 2.100466 3.127571 8.865467 16.332867 33 H 2.152400 3.232114 2.131354 6.591591 14.044148 34 H 3.927456 4.080033 3.564850 5.793268 13.164763 35 H 6.149150 5.271065 5.837752 7.911766 14.550369 36 H 6.191436 4.693685 4.167734 2.544415 9.705742 37 H 9.182709 8.846588 7.660766 3.345103 7.697164 38 H 11.091636 10.463673 9.363951 4.065607 5.633359 39 H 13.367680 12.536187 11.527839 5.816689 3.490176 40 H 12.628338 11.200973 10.580720 4.857767 3.488381 41 H 10.161723 8.795472 8.143819 2.473600 5.649769 42 H 4.215031 2.505242 2.053277 4.747074 11.936444 43 H 4.008417 3.245388 2.079799 4.600576 11.865408 11 12 13 14 15 11 C 0.000000 12 C 2.091914 0.000000 13 C 3.462472 2.513060 0.000000 14 C 4.238676 3.194689 1.547850 0.000000 15 C 3.936365 3.576890 2.538894 1.569211 0.000000 16 C 4.010534 3.675093 3.543104 2.558690 1.396376 17 C 4.374810 4.606966 4.675704 3.835889 2.401757 18 C 4.726380 5.373194 5.060164 4.369873 2.801679 19 C 4.606983 5.252245 4.379629 3.846510 2.399207 20 C 4.208328 4.432977 3.126139 2.590198 1.397097 21 C 5.588848 4.602761 2.505557 1.472458 2.445897 22 C 6.768752 5.497421 3.565508 2.563472 3.650082 23 C 8.790002 7.181403 5.607858 4.730555 5.894710 24 C 8.965880 7.596787 5.663551 4.783196 5.801351 25 C 10.321807 9.022621 6.982169 6.148527 7.072471 26 C 11.425888 9.982132 8.065692 7.278176 8.295920 27 C 12.689500 11.308381 9.308405 8.538280 9.489303 28 C 12.953617 11.756087 9.598982 8.823734 9.625846 29 C 11.997982 10.961184 8.715029 7.925372 8.601058 30 C 10.657312 9.589752 7.377287 6.552797 7.269130 31 C 14.324697 13.164979 10.972444 10.217569 10.978161 32 H 1.081668 3.135932 4.450400 5.189897 4.675663 33 H 3.152254 1.079796 2.841482 3.312700 3.998681 34 H 4.225678 3.458991 3.769155 2.770376 2.173403 35 H 5.481388 6.313955 6.132103 5.455607 3.886724 36 H 5.857052 5.214011 2.929653 2.194736 2.683228 37 H 9.632348 7.912378 6.519011 5.680192 6.861428 38 H 11.394235 9.804257 8.074722 7.318226 8.442815 39 H 13.556318 12.089661 10.170880 9.425056 10.430434 40 H 12.392405 11.510679 9.194427 8.424659 8.963283 41 H 9.955861 9.053769 6.778037 5.945501 6.515058 42 H 3.757275 3.339669 1.087965 2.183417 2.849340 43 H 4.135175 2.787910 1.092494 2.153052 3.475156 16 17 18 19 20 16 C 0.000000 17 C 1.388969 0.000000 18 C 2.434846 1.402487 0.000000 19 C 2.770413 2.378719 1.376187 0.000000 20 C 2.406683 2.750043 2.395136 1.365088 0.000000 21 C 3.563587 4.720368 5.034821 4.307965 3.029601 22 C 4.533826 5.737513 6.176805 5.555615 4.345600 23 C 6.507810 7.742370 8.360603 7.887780 6.730968 24 C 6.604711 7.738432 8.131513 7.498330 6.372464 25 C 7.910388 8.962669 9.239859 8.545713 7.486294 26 C 9.062689 10.160431 10.527092 9.884441 8.805029 27 C 10.285687 11.324808 11.604227 10.919462 9.890640 28 C 10.494550 11.427883 11.542729 10.781106 9.837572 29 C 9.525399 10.385122 10.388484 9.573880 8.682756 30 C 8.194627 9.107213 9.177157 8.382657 7.430446 31 C 11.853823 12.742042 12.797338 12.016324 11.120840 32 H 4.650171 4.716933 4.889048 4.858323 4.731706 33 H 4.023429 5.111078 6.038196 5.969851 5.059888 34 H 1.083623 2.134097 3.404382 3.852481 3.402624 35 H 3.404421 2.151623 1.089766 2.174695 3.396470 36 H 3.960331 4.901595 4.908039 3.953861 2.727428 37 H 7.372550 8.613877 9.310397 8.904707 7.762429 38 H 9.127243 10.295875 10.793801 10.225287 9.100421 39 H 11.185971 12.254604 12.591770 11.938710 10.892719 40 H 9.921890 10.678536 10.544585 9.679658 8.884099 41 H 7.494855 8.329422 8.288573 7.439475 6.538264 42 H 4.063383 5.018836 5.105308 4.175737 2.930053 43 H 4.390379 5.618617 6.104490 5.448321 4.163964 21 22 23 24 25 21 C 0.000000 22 C 1.385065 0.000000 23 C 3.797882 2.428025 0.000000 24 C 3.527291 2.221576 1.398446 0.000000 25 C 4.800128 3.599731 2.548182 1.469639 0.000000 26 C 6.013058 4.722831 3.018931 2.505771 1.402264 27 C 7.211515 5.980513 4.401771 3.775141 2.421896 28 C 7.407464 6.324759 5.209822 4.262522 2.793079 29 C 6.468789 5.544787 4.961664 3.756779 2.422536 30 C 5.104145 4.160866 3.786020 2.478558 1.403289 31 C 8.786490 7.738279 6.613513 5.691763 4.222338 32 H 6.500594 7.732850 9.815478 9.940439 11.273267 33 H 4.633781 5.281494 6.654394 7.247452 8.697518 34 H 3.866802 4.607120 6.286636 6.610134 7.979838 35 H 6.073415 7.181025 9.324123 9.062620 10.114805 36 H 1.084625 2.089392 4.459182 3.862234 4.912555 37 H 4.846366 3.492057 1.081990 2.233225 2.934397 38 H 6.190008 4.834121 2.718203 2.742122 2.167057 39 H 8.145928 6.870467 5.060534 4.653156 3.407094 40 H 6.955121 6.190153 5.907360 4.627249 3.408310 41 H 4.478786 3.773350 4.057515 2.668902 2.150418 42 H 2.696441 3.868072 6.045665 5.862025 7.053034 43 H 2.819541 3.514835 5.204424 5.406654 6.728269 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.410535 1.402526 0.000000 29 C 2.794938 2.432678 1.402654 0.000000 30 C 2.420855 2.794110 2.409696 1.385340 0.000000 31 C 3.715941 2.449994 1.429261 2.451624 3.716130 32 H 12.412873 13.657158 13.866691 12.863220 11.538784 33 H 9.544336 10.901003 11.465830 10.779922 9.407241 34 H 9.020782 10.298113 10.644555 9.787155 8.436255 35 H 11.408132 12.442407 12.321718 11.141009 9.980526 36 H 6.230810 7.302689 7.296087 6.213609 4.917373 37 H 2.888507 4.217238 5.256688 5.292046 4.303107 38 H 1.085143 2.131975 3.387918 3.879930 3.410944 39 H 2.149672 1.084989 2.159604 3.414434 3.879065 40 H 3.880123 3.414447 2.159617 1.085212 2.149733 41 H 3.399602 3.878595 3.397358 2.147616 1.084571 42 H 8.210463 9.367649 9.518074 8.545041 7.263599 43 H 7.683226 8.948098 9.357425 8.597509 7.274795 31 32 33 34 35 31 C 0.000000 32 H 15.221901 0.000000 33 H 12.886832 4.168312 0.000000 34 H 12.030679 4.950554 3.551422 0.000000 35 H 13.535490 5.468924 7.001596 4.277744 0.000000 36 H 8.612349 6.668165 5.418258 4.502366 5.892013 37 H 6.587252 10.675352 7.279548 7.044266 10.261466 38 H 4.579873 12.416446 9.261364 8.960779 11.708314 39 H 2.671551 14.545579 11.616955 11.132711 13.437347 40 H 2.673764 13.202944 11.416282 10.283614 11.233342 41 H 4.596167 10.787791 8.980967 7.850216 9.069011 42 H 10.842177 4.601845 3.832963 4.517824 6.139372 43 H 10.735571 5.165727 2.774187 4.416038 7.183423 36 37 38 39 40 36 H 0.000000 37 H 5.538676 0.000000 38 H 6.577758 2.233532 0.000000 39 H 8.300737 4.667241 2.457230 0.000000 40 H 6.545741 6.315454 4.965075 4.308409 0.000000 41 H 4.120205 4.783191 4.303960 4.963568 2.483010 42 H 2.704341 7.017487 8.342331 10.276666 8.919099 43 H 3.399024 6.026568 7.589097 9.741537 9.167373 41 42 43 41 H 0.000000 42 H 6.574751 0.000000 43 H 6.811792 1.783051 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3388099 0.0578729 0.0550317 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5284039498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4834454761 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= -0.039744 0.017081 -0.009803 Rot= 0.999999 -0.000245 -0.000186 0.001210 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= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2519 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2704 1641. Error on total polarization charges = 0.00981 SCF Done: E(RAPFD) = -1753.58973011 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000064161 0.001423342 0.002133731 2 9 -0.001338347 -0.001028713 -0.001200956 3 9 0.001705610 0.001227934 0.002794907 4 8 -0.000077941 0.001661789 0.000940750 5 1 0.000576738 -0.000109527 0.000195723 6 7 0.000389153 -0.000965140 -0.001169428 7 7 0.000307105 0.001394375 0.001267665 8 7 -0.000579061 0.000855189 -0.002742856 9 7 -0.000622681 -0.000884005 0.002546714 10 7 -0.000015369 -0.000119864 0.000078336 11 6 -0.000385325 -0.001621200 0.002152437 12 6 0.000116756 0.000532441 0.000175369 13 6 0.000791512 -0.000051135 0.001331627 14 6 -0.001377435 -0.002143144 -0.002680586 15 6 0.002565177 0.000379381 0.002800665 16 6 -0.000323458 -0.000104546 -0.000785871 17 6 0.000991331 0.002884958 0.000787561 18 6 -0.000604204 -0.005555934 -0.000070328 19 6 0.001449192 0.007827703 0.000777156 20 6 -0.004239103 -0.006358122 -0.003215489 21 6 0.000068844 0.000483442 0.000761226 22 6 0.000463759 -0.001239645 -0.002839311 23 6 0.000057690 -0.002288260 -0.003086021 24 6 0.000419168 0.003813532 0.000240137 25 6 -0.000185932 -0.000077388 0.000334646 26 6 0.000188931 -0.000210712 -0.000612123 27 6 -0.000206626 0.000500129 0.000585133 28 6 0.000180856 -0.000711110 -0.000363158 29 6 -0.000176079 0.000326547 0.000457158 30 6 0.000270136 -0.000615495 -0.000537302 31 6 -0.000030578 0.000391547 0.000080634 32 1 -0.000094892 -0.000056024 0.000207386 33 1 -0.000105482 0.000063814 -0.000215910 34 1 -0.000356425 0.000245167 -0.000280865 35 1 -0.000041401 -0.000035330 -0.000249517 36 1 0.000238689 0.000487208 -0.000435301 37 1 0.000015437 -0.000053296 0.000167006 38 1 -0.000071736 0.000067120 0.000056381 39 1 0.000007102 0.000041318 -0.000046241 40 1 0.000022278 -0.000097969 -0.000011185 41 1 -0.000043588 0.000067165 0.000003960 42 1 -0.000081708 -0.000319107 -0.000262209 43 1 0.000196068 -0.000028435 -0.000071653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007827703 RMS 0.001542783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004590966 RMS 0.000782945 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.09D-04 DEPred=-7.99D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7775D-01 Trust test= 1.14D+00 RLast= 1.59D-01 DXMaxT set to 4.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00304 0.01134 0.01166 0.01201 Eigenvalues --- 0.01350 0.01487 0.01543 0.01589 0.01690 Eigenvalues --- 0.01693 0.01739 0.01791 0.01830 0.01926 Eigenvalues --- 0.02019 0.02059 0.02065 0.02091 0.02125 Eigenvalues --- 0.02132 0.02143 0.02166 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02213 0.02231 0.02251 Eigenvalues --- 0.02254 0.02308 0.02372 0.02456 0.02469 Eigenvalues --- 0.02519 0.02559 0.04510 0.05531 0.05596 Eigenvalues --- 0.06595 0.07469 0.09202 0.12643 0.13160 Eigenvalues --- 0.15973 0.15983 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16119 Eigenvalues --- 0.16477 0.17285 0.18283 0.22002 0.22010 Eigenvalues --- 0.22040 0.22973 0.23437 0.23479 0.23651 Eigenvalues --- 0.23800 0.24062 0.24282 0.24714 0.24918 Eigenvalues --- 0.24967 0.24975 0.24985 0.24998 0.24999 Eigenvalues --- 0.25000 0.26097 0.27121 0.27921 0.29965 Eigenvalues --- 0.34224 0.34401 0.34890 0.34963 0.35252 Eigenvalues --- 0.35299 0.35313 0.35377 0.35458 0.35492 Eigenvalues --- 0.35540 0.35735 0.35770 0.35835 0.35947 Eigenvalues --- 0.40103 0.41000 0.41546 0.42303 0.42319 Eigenvalues --- 0.42737 0.43583 0.44282 0.45318 0.45359 Eigenvalues --- 0.46388 0.46514 0.46650 0.47095 0.47525 Eigenvalues --- 0.48196 0.48668 0.51552 0.51916 0.52262 Eigenvalues --- 0.53470 0.53864 0.54051 0.55643 0.56689 Eigenvalues --- 0.59706 0.63249 1.26194 RFO step: Lambda=-1.88067913D-03 EMin= 2.29659602D-03 Quartic linear search produced a step of 0.20501. Iteration 1 RMS(Cart)= 0.10146401 RMS(Int)= 0.00538983 Iteration 2 RMS(Cart)= 0.00931617 RMS(Int)= 0.00009056 Iteration 3 RMS(Cart)= 0.00007398 RMS(Int)= 0.00008296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36454 -0.00108 -0.00131 -0.01160 -0.01291 3.35163 R2 3.19855 -0.00197 -0.00318 -0.02346 -0.02664 3.17190 R3 2.54317 0.00205 0.00168 0.01322 0.01490 2.55807 R4 2.57743 0.00334 0.00188 0.01759 0.01947 2.59690 R5 1.82834 -0.00056 -0.00098 -0.00636 -0.00734 1.82100 R6 2.67229 -0.00169 -0.00055 -0.00774 -0.00830 2.66399 R7 2.56990 -0.00014 0.00017 0.00061 0.00075 2.57065 R8 2.49438 -0.00060 0.00143 0.00628 0.00771 2.50209 R9 2.55702 -0.00152 0.00041 -0.00142 -0.00100 2.55602 R10 2.49379 0.00022 0.00012 0.00107 0.00119 2.49498 R11 2.54525 0.00010 -0.00115 -0.00577 -0.00690 2.53836 R12 2.71794 0.00020 0.00086 0.00507 0.00593 2.72387 R13 2.52893 0.00190 0.00050 0.00678 0.00729 2.53622 R14 2.53708 -0.00144 -0.00107 -0.00868 -0.00974 2.52734 R15 2.19770 0.00003 0.00019 0.00100 0.00119 2.19889 R16 2.04406 -0.00022 0.00007 -0.00041 -0.00034 2.04371 R17 2.04052 -0.00015 -0.00022 -0.00168 -0.00190 2.03862 R18 2.92501 0.00039 0.00042 0.00390 0.00433 2.92934 R19 2.05596 -0.00037 -0.00031 -0.00290 -0.00321 2.05275 R20 2.06451 0.00008 -0.00064 -0.00302 -0.00366 2.06085 R21 2.96538 -0.00108 0.00050 -0.00254 -0.00204 2.96334 R22 2.78254 -0.00010 0.00004 -0.00014 -0.00011 2.78244 R23 2.63877 0.00067 -0.00039 -0.00043 -0.00089 2.63787 R24 2.64013 -0.00138 0.00051 -0.00109 -0.00049 2.63964 R25 2.62477 -0.00011 -0.00020 -0.00153 -0.00188 2.62289 R26 2.04775 -0.00023 -0.00010 -0.00130 -0.00140 2.04635 R27 2.65032 -0.00164 0.00024 -0.00326 -0.00311 2.64721 R28 2.60062 0.00319 0.00231 0.01998 0.02235 2.62297 R29 2.05936 0.00017 0.00017 0.00147 0.00163 2.06099 R30 2.57964 0.00186 0.00095 0.00957 0.01067 2.59032 R31 2.61739 -0.00089 -0.00093 -0.00714 -0.00807 2.60932 R32 2.04964 0.00043 0.00003 0.00169 0.00172 2.05137 R33 2.64268 0.00218 0.00180 0.01504 0.01684 2.65952 R34 2.04467 0.00014 -0.00009 -0.00001 -0.00011 2.04456 R35 2.77722 -0.00010 -0.00004 -0.00059 -0.00063 2.77658 R36 2.64990 -0.00009 0.00025 0.00104 0.00129 2.65119 R37 2.65183 -0.00041 0.00041 0.00097 0.00138 2.65321 R38 2.61933 0.00050 -0.00018 0.00037 0.00019 2.61952 R39 2.05062 -0.00009 -0.00044 -0.00258 -0.00302 2.04760 R40 2.65039 -0.00040 0.00031 0.00053 0.00084 2.65123 R41 2.05033 -0.00006 -0.00029 -0.00170 -0.00198 2.04835 R42 2.65063 -0.00006 0.00028 0.00126 0.00154 2.65217 R43 2.70091 0.00025 -0.00035 -0.00104 -0.00139 2.69952 R44 2.61791 0.00038 -0.00037 -0.00095 -0.00132 2.61659 R45 2.05075 -0.00010 -0.00024 -0.00159 -0.00183 2.04893 R46 2.04954 0.00004 -0.00025 -0.00117 -0.00142 2.04812 A1 1.54764 0.00058 -0.00031 0.00085 0.00052 1.54816 A2 1.89989 0.00036 0.00324 0.01940 0.02263 1.92253 A3 1.79105 -0.00155 0.00125 -0.00131 -0.00007 1.79098 A4 1.78940 -0.00168 0.00159 -0.00090 0.00074 1.79013 A5 1.91337 0.00104 -0.00029 0.00357 0.00321 1.91658 A6 2.10935 -0.00040 0.00183 0.00819 0.00990 2.11926 A7 2.24965 -0.00062 -0.00116 -0.00834 -0.00966 2.23999 A8 1.95353 0.00016 -0.00123 -0.00497 -0.00619 1.94735 A9 2.00608 0.00187 -0.00201 -0.00005 -0.00207 2.00401 A10 2.15287 -0.00088 0.00104 0.00058 0.00161 2.15448 A11 2.12419 -0.00099 0.00097 -0.00056 0.00042 2.12461 A12 1.92472 0.00032 -0.00053 -0.00126 -0.00176 1.92296 A13 2.22054 -0.00031 0.00101 0.00328 0.00426 2.22480 A14 2.13792 -0.00001 -0.00048 -0.00203 -0.00253 2.13539 A15 1.93274 -0.00011 -0.00076 -0.00484 -0.00562 1.92712 A16 1.88380 -0.00013 0.00125 0.00354 0.00480 1.88860 A17 1.91599 -0.00002 -0.00077 -0.00403 -0.00482 1.91117 A18 1.93122 0.00012 0.00130 0.00738 0.00869 1.93991 A19 1.88531 0.00015 -0.00045 0.00009 -0.00040 1.88491 A20 1.91495 -0.00001 -0.00058 -0.00225 -0.00283 1.91212 A21 1.82573 -0.00050 -0.00038 -0.00158 -0.00206 1.82367 A22 1.94875 0.00082 0.00104 0.01846 0.01946 1.96821 A23 1.96244 0.00044 0.00145 0.00968 0.01110 1.97354 A24 1.90375 0.00087 0.00081 0.01014 0.01066 1.91441 A25 1.95626 -0.00034 -0.00272 -0.02223 -0.02494 1.93132 A26 1.86767 -0.00119 -0.00020 -0.01368 -0.01394 1.85373 A27 2.07954 0.00217 -0.00099 0.00664 0.00545 2.08500 A28 2.12160 -0.00136 0.00214 0.00523 0.00716 2.12876 A29 2.07658 -0.00078 -0.00096 -0.00865 -0.00974 2.06684 A30 2.07952 -0.00032 -0.00106 -0.00855 -0.00990 2.06962 A31 2.12770 0.00063 -0.00012 0.00434 0.00420 2.13190 A32 2.07372 -0.00030 0.00148 0.00551 0.00699 2.08071 A33 2.06895 -0.00028 -0.00098 -0.00629 -0.00722 2.06172 A34 2.09379 -0.00030 0.00039 0.00062 0.00105 2.09484 A35 2.11955 0.00058 0.00079 0.00617 0.00672 2.12627 A36 2.05515 0.00188 0.00295 0.02598 0.02892 2.08407 A37 2.07431 -0.00107 -0.00154 -0.01460 -0.01622 2.05809 A38 2.15241 -0.00081 -0.00117 -0.01073 -0.01199 2.14042 A39 2.12563 -0.00459 -0.00659 -0.05577 -0.06193 2.06370 A40 2.06824 -0.00235 -0.00167 -0.01994 -0.02199 2.04624 A41 2.10880 -0.00088 -0.00320 -0.02054 -0.02414 2.08467 A42 2.10462 0.00327 0.00495 0.04247 0.04748 2.15211 A43 2.22584 -0.00043 0.00008 -0.00200 -0.00195 2.22390 A44 2.04986 -0.00034 0.00009 -0.00262 -0.00255 2.04731 A45 2.00748 0.00077 -0.00016 0.00460 0.00442 2.01190 A46 1.97083 -0.00037 0.00115 0.00441 0.00553 1.97637 A47 2.19342 -0.00021 0.00009 -0.00073 -0.00066 2.19276 A48 2.11732 0.00057 -0.00135 -0.00424 -0.00561 2.11171 A49 1.94988 0.00018 0.00072 0.00438 0.00507 1.95494 A50 2.09990 0.00001 -0.00098 -0.00440 -0.00541 2.09450 A51 2.23311 -0.00019 0.00024 0.00037 0.00059 2.23369 A52 2.00276 -0.00055 -0.00033 -0.00452 -0.00484 1.99792 A53 2.09272 0.00067 0.00076 0.00722 0.00797 2.10069 A54 2.18764 -0.00012 -0.00041 -0.00274 -0.00316 2.18449 A55 2.12033 0.00014 -0.00099 -0.00441 -0.00539 2.11494 A56 2.08097 -0.00024 0.00017 -0.00028 -0.00011 2.08086 A57 2.08188 0.00010 0.00081 0.00469 0.00550 2.08738 A58 2.10462 -0.00007 -0.00053 -0.00309 -0.00362 2.10100 A59 2.10605 0.00009 0.00083 0.00490 0.00573 2.11177 A60 2.07244 -0.00002 -0.00029 -0.00178 -0.00207 2.07036 A61 2.08797 -0.00005 -0.00054 -0.00301 -0.00355 2.08442 A62 2.10161 0.00003 -0.00058 -0.00284 -0.00343 2.09819 A63 2.09359 0.00002 0.00112 0.00586 0.00698 2.10057 A64 2.09914 0.00009 0.00128 0.00707 0.00835 2.10749 A65 2.09095 0.00007 -0.00046 -0.00207 -0.00253 2.08842 A66 2.09309 -0.00016 -0.00081 -0.00500 -0.00582 2.08727 A67 2.08754 -0.00005 -0.00094 -0.00515 -0.00609 2.08145 A68 2.09312 0.00003 0.00115 0.00605 0.00720 2.10032 A69 2.10252 0.00003 -0.00021 -0.00090 -0.00111 2.10142 A70 2.10520 -0.00002 -0.00007 -0.00050 -0.00057 2.10462 A71 2.07809 0.00008 0.00100 0.00571 0.00671 2.08480 A72 2.09990 -0.00006 -0.00093 -0.00521 -0.00614 2.09376 A73 3.14498 -0.00030 0.00103 -0.01531 -0.01428 3.13070 A74 3.14188 -0.00004 0.00019 -0.00207 -0.00188 3.14000 D1 -0.01385 0.00026 -0.00192 0.01032 0.00842 -0.00543 D2 3.06706 0.00025 -0.00397 -0.00031 -0.00430 3.06276 D3 0.00791 -0.00029 0.00248 -0.00987 -0.00740 0.00051 D4 3.12532 -0.00003 0.00183 0.00462 0.00641 3.13173 D5 -2.89671 -0.00066 0.00003 -0.01624 -0.01621 -2.91292 D6 -0.84016 0.00049 0.00129 0.00419 0.00536 -0.83480 D7 1.25944 -0.00016 0.00277 0.00645 0.00934 1.26878 D8 0.00192 0.00012 -0.00059 0.00306 0.00251 0.00443 D9 3.13392 0.00007 -0.00078 -0.00078 -0.00156 3.13236 D10 -0.01141 -0.00009 0.00060 -0.00055 0.00004 -0.01138 D11 3.13312 -0.00004 0.00121 0.00451 0.00568 3.13880 D12 -0.01476 0.00003 0.00007 0.00353 0.00364 -0.01112 D13 -3.01228 -0.00007 -0.00215 -0.01830 -0.02067 -3.03295 D14 0.00797 -0.00009 0.00032 -0.00417 -0.00389 0.00409 D15 -3.12420 -0.00005 0.00051 -0.00041 0.00009 -3.12411 D16 0.01728 0.00006 -0.00048 -0.00193 -0.00241 0.01487 D17 -3.12709 0.00001 -0.00105 -0.00669 -0.00769 -3.13479 D18 2.99984 0.00022 0.00233 0.02407 0.02626 3.02610 D19 -0.14454 0.00017 0.00176 0.01930 0.02098 -0.12356 D20 1.73503 0.00016 0.00530 0.03547 0.04077 1.77579 D21 -0.38133 0.00017 0.00336 0.02708 0.03044 -0.35089 D22 -2.46794 0.00026 0.00376 0.03001 0.03379 -2.43415 D23 -1.23192 -0.00012 0.00244 0.00752 0.00993 -1.22198 D24 2.93491 -0.00012 0.00050 -0.00088 -0.00039 2.93452 D25 0.84830 -0.00002 0.00090 0.00205 0.00296 0.85126 D26 0.01600 -0.00015 0.00077 -0.00780 -0.00702 0.00897 D27 -3.06791 -0.00010 0.00268 0.00218 0.00487 -3.06304 D28 -0.01004 -0.00009 0.00120 0.00016 0.00135 -0.00869 D29 -3.14071 0.00005 -0.00014 0.00354 0.00339 -3.13732 D30 1.19961 0.00044 -0.00215 0.00898 0.00678 1.20640 D31 -0.88745 -0.00066 -0.00355 -0.01676 -0.02033 -0.90778 D32 -2.95249 0.00046 -0.00217 0.00725 0.00516 -2.94733 D33 -2.99545 0.00029 -0.00023 0.01506 0.01478 -2.98068 D34 1.20067 -0.00082 -0.00164 -0.01068 -0.01234 1.18833 D35 -0.86437 0.00030 -0.00025 0.01333 0.01315 -0.85122 D36 -0.89901 0.00044 -0.00045 0.01675 0.01625 -0.88276 D37 -2.98607 -0.00067 -0.00186 -0.00899 -0.01087 -2.99694 D38 1.23208 0.00046 -0.00047 0.01502 0.01462 1.24670 D39 -0.05483 -0.00055 0.01050 -0.15605 -0.14558 -0.20041 D40 -3.08319 -0.00083 0.00868 -0.18879 -0.18031 3.01969 D41 1.95428 -0.00018 0.01110 -0.14140 -0.13010 1.82418 D42 -1.07408 -0.00046 0.00929 -0.17414 -0.16484 -1.23891 D43 -2.20912 -0.00080 0.00818 -0.17044 -0.16217 -2.37129 D44 1.04571 -0.00109 0.00636 -0.20319 -0.19690 0.84881 D45 0.14063 -0.00046 0.00095 -0.01050 -0.00960 0.13103 D46 -3.00318 -0.00041 -0.00181 -0.01977 -0.02160 -3.02478 D47 -1.91044 0.00012 0.00229 0.00005 0.00251 -1.90793 D48 1.22894 0.00016 -0.00046 -0.00922 -0.00950 1.21944 D49 2.28644 0.00002 0.00302 0.00930 0.01217 2.29860 D50 -0.85737 0.00006 0.00027 0.00003 0.00016 -0.85721 D51 -3.06176 0.00002 -0.00261 -0.02039 -0.02303 -3.08479 D52 0.00697 0.00002 0.00166 0.00088 0.00251 0.00948 D53 -0.03045 0.00025 -0.00062 0.01238 0.01154 -0.01891 D54 3.03828 0.00025 0.00365 0.03365 0.03708 3.07535 D55 0.02876 -0.00042 0.00040 -0.01891 -0.01865 0.01011 D56 3.11163 0.00028 0.00168 0.01872 0.02024 3.13187 D57 -2.99978 -0.00089 -0.00141 -0.05257 -0.05398 -3.05376 D58 0.08308 -0.00019 -0.00013 -0.01494 -0.01509 0.06799 D59 3.12762 0.00012 -0.00296 -0.00974 -0.01273 3.11488 D60 -0.05942 0.00003 0.00127 0.00317 0.00431 -0.05511 D61 0.05662 0.00008 -0.00702 -0.03032 -0.03742 0.01920 D62 -3.13042 -0.00001 -0.00279 -0.01741 -0.02038 3.13239 D63 -3.09163 -0.00023 0.00365 0.00103 0.00460 -3.08703 D64 0.10306 -0.00017 -0.00041 -0.01171 -0.01215 0.09092 D65 0.09604 -0.00014 -0.00059 -0.01188 -0.01255 0.08349 D66 -2.99245 -0.00008 -0.00465 -0.02463 -0.02930 -3.02175 D67 -0.04294 0.00012 -0.00034 0.00826 0.00792 -0.03502 D68 3.04299 0.00005 0.00391 0.02157 0.02543 3.06843 D69 3.03555 0.00068 0.00209 0.04358 0.04554 3.08109 D70 -0.04594 0.00001 0.00071 0.00497 0.00570 -0.04024 D71 0.07669 0.00006 0.00037 0.00461 0.00496 0.08165 D72 -3.13032 0.00001 -0.00177 -0.00655 -0.00831 -3.13864 D73 -3.06273 0.00001 0.00307 0.01370 0.01676 -3.04597 D74 0.01344 -0.00004 0.00093 0.00253 0.00349 0.01693 D75 -0.00073 0.00029 -0.00268 0.00797 0.00529 0.00455 D76 3.12925 0.00016 -0.00124 0.00445 0.00322 3.13247 D77 -3.11586 0.00001 -0.00195 -0.00782 -0.00979 -3.12565 D78 0.01413 -0.00013 -0.00051 -0.01135 -0.01186 0.00226 D79 -2.97213 -0.00008 0.00071 -0.00226 -0.00155 -2.97368 D80 0.16802 -0.00008 0.00078 -0.00204 -0.00126 0.16676 D81 0.18163 0.00007 -0.00078 0.00151 0.00072 0.18235 D82 -2.96141 0.00007 -0.00072 0.00172 0.00101 -2.96040 D83 -3.13697 -0.00002 -0.00034 -0.00260 -0.00294 -3.13991 D84 0.01825 -0.00002 -0.00083 -0.00523 -0.00607 0.01219 D85 0.00606 -0.00002 -0.00041 -0.00282 -0.00322 0.00284 D86 -3.12189 -0.00002 -0.00090 -0.00545 -0.00635 -3.12824 D87 3.13748 0.00001 0.00038 0.00233 0.00271 3.14019 D88 -0.00198 0.00002 0.00069 0.00433 0.00503 0.00305 D89 -0.00552 0.00001 0.00045 0.00253 0.00298 -0.00254 D90 3.13820 0.00002 0.00076 0.00454 0.00530 -3.13968 D91 -0.00221 0.00001 0.00008 0.00099 0.00107 -0.00114 D92 -3.13933 0.00001 -0.00013 -0.00015 -0.00028 -3.13961 D93 3.12601 0.00002 0.00057 0.00362 0.00419 3.13019 D94 -0.01112 0.00002 0.00036 0.00248 0.00284 -0.00828 D95 -0.00225 0.00000 0.00021 0.00115 0.00136 -0.00089 D96 3.14094 0.00001 -0.00007 0.00005 -0.00002 3.14092 D97 3.13489 0.00001 0.00041 0.00227 0.00268 3.13758 D98 -0.00510 0.00001 0.00014 0.00116 0.00130 -0.00380 D99 0.00278 -0.00001 -0.00017 -0.00143 -0.00159 0.00119 D100 -3.14104 -0.00000 -0.00040 -0.00215 -0.00254 3.13960 D101 -3.14041 -0.00001 0.00011 -0.00032 -0.00021 -3.14062 D102 -0.00104 -0.00001 -0.00012 -0.00104 -0.00116 -0.00220 D103 0.00114 0.00001 -0.00016 -0.00044 -0.00060 0.00054 D104 3.14057 -0.00000 -0.00048 -0.00245 -0.00292 3.13765 D105 -3.13821 -0.00000 0.00006 0.00028 0.00034 -3.13787 D106 0.00122 -0.00001 -0.00025 -0.00173 -0.00198 -0.00076 Item Value Threshold Converged? Maximum Force 0.004591 0.000002 NO RMS Force 0.000783 0.000001 NO Maximum Displacement 0.685809 0.000006 NO RMS Displacement 0.105420 0.000004 NO Predicted change in Energy=-1.167925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.170673 5.325088 7.763930 2 9 0 0.115440 7.491306 1.097083 3 9 0 2.693775 10.118839 5.114071 4 8 0 2.663958 5.874894 5.057075 5 1 0 1.721435 5.678833 5.014694 6 7 0 4.849541 6.152512 1.570400 7 7 0 4.856284 8.165520 2.594759 8 7 0 4.673239 7.174082 3.496446 9 7 0 1.857060 7.720067 8.759410 10 7 0 -0.024246 9.168140 15.976822 11 6 0 4.959536 7.503641 1.457039 12 6 0 4.660844 5.985778 2.870285 13 6 0 4.378480 7.459858 4.878152 14 6 0 2.866483 7.266210 5.159746 15 6 0 2.026151 8.080524 4.115824 16 6 0 1.387071 7.406937 3.073518 17 6 0 0.705179 8.151567 2.121139 18 6 0 0.589141 9.544330 2.216561 19 6 0 1.252762 10.215404 3.234331 20 6 0 1.969070 9.475997 4.139373 21 6 0 2.511460 7.804957 6.483257 22 6 0 2.161700 7.092238 7.612987 23 6 0 1.768448 5.499567 9.384154 24 6 0 1.641888 6.851677 9.753529 25 6 0 1.288352 7.332531 11.096157 26 6 0 1.254239 6.460207 12.194406 27 6 0 0.916535 6.931291 13.453595 28 6 0 0.609874 8.289953 13.621910 29 6 0 0.642706 9.173392 12.531875 30 6 0 0.981209 8.690263 11.279183 31 6 0 0.260404 8.780515 14.917249 32 1 0 5.131417 8.010888 0.517479 33 1 0 4.521314 5.055999 3.399275 34 1 0 1.443344 6.331235 2.962478 35 1 0 -0.054664 10.053527 1.498433 36 1 0 2.534270 8.883484 6.604281 37 1 0 1.629483 4.624071 10.004458 38 1 0 1.499109 5.410775 12.081268 39 1 0 0.892788 6.255371 14.300645 40 1 0 0.402704 10.221788 12.669181 41 1 0 1.006562 9.361680 10.428761 42 1 0 4.688661 8.479629 5.087509 43 1 0 4.931321 6.771436 5.518273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.305021 0.000000 3 F 5.502312 5.448663 0.000000 4 O 2.805830 4.978882 4.244432 0.000000 5 H 2.808068 4.605644 4.546314 0.963631 0.000000 6 N 6.798586 4.942480 5.739048 4.124409 4.676813 7 N 6.480809 5.017290 3.852121 4.014507 4.676214 8 N 5.281386 5.160533 3.899562 2.856688 3.640604 9 N 2.612520 7.861096 4.443275 4.214622 4.267076 10 N 9.329433 14.974575 11.237919 11.718054 11.635760 11 C 7.231924 4.857467 5.034562 4.569766 5.145108 12 C 5.530390 5.106031 5.097659 2.963427 3.651415 13 C 4.214186 5.698332 3.156591 2.341732 3.201653 14 C 3.321728 4.911633 2.858217 1.409723 1.962636 15 C 4.574056 3.620883 2.365786 2.481442 2.582429 16 C 5.191155 2.351692 3.636721 2.812845 2.620365 17 C 6.479023 1.353672 4.096622 4.199972 3.939524 18 C 7.146786 2.385903 3.626997 5.083124 4.904458 19 C 6.728671 3.644453 2.370498 4.914661 4.895898 20 C 5.514355 4.078047 1.374219 3.780607 3.904609 21 C 2.811763 5.903402 2.694802 2.404661 2.702077 22 C 1.773608 6.841304 3.960808 2.875218 2.990431 23 C 1.678498 8.681878 6.358263 4.434684 4.373389 24 C 2.562927 8.813241 5.771081 4.904632 4.882463 25 C 3.988992 10.068883 6.747153 6.362980 6.317157 26 C 4.664490 11.203151 8.098703 7.298725 7.237201 27 C 6.043595 12.395110 9.103115 8.641239 8.569222 28 C 6.748515 12.559999 8.948228 9.132807 9.062984 29 C 6.314858 11.569870 7.754003 8.416542 8.359642 30 C 5.009615 10.288937 6.556090 7.033675 6.990027 31 C 8.170623 13.880924 10.188950 10.556644 10.479296 32 H 8.275903 5.076015 5.613752 5.590953 6.106668 33 H 4.964688 5.535569 5.649139 2.620813 3.291932 34 H 4.959362 2.566864 4.531983 2.466876 2.171302 35 H 8.158843 2.599038 4.542138 6.125016 5.886984 36 H 3.760210 6.173988 1.942233 3.385599 3.668417 37 H 2.409207 9.479171 7.432434 5.206851 5.100855 38 H 4.370097 11.264789 8.493228 7.135234 7.075151 39 H 6.725107 13.284045 10.127343 9.419416 9.340661 40 H 7.152963 11.893339 7.895524 9.052785 8.998260 41 H 4.974993 9.558903 5.627247 6.615108 6.586846 42 H 4.842997 6.149360 2.582109 3.299241 4.080954 43 H 3.841363 6.577069 4.046615 2.481417 3.427935 6 7 8 9 10 6 N 0.000000 7 N 2.258662 0.000000 8 N 2.187313 1.352588 0.000000 9 N 7.943175 6.869985 5.993977 0.000000 10 N 15.504605 14.279511 13.483413 7.597846 0.000000 11 C 1.360330 1.320285 2.085607 7.937054 15.441267 12 C 1.324050 2.205762 1.343241 6.749130 14.277913 13 C 3.587795 2.437241 1.441410 4.635669 12.061620 14 C 4.249264 3.368565 2.457524 3.765966 11.357058 15 C 4.262388 3.214112 2.865719 4.660624 12.085954 16 C 3.977644 3.583308 3.321445 5.713870 13.099195 17 C 4.634142 4.178059 4.311896 6.751271 13.912060 18 C 5.483883 4.500296 4.892448 6.909735 13.779062 19 C 5.675612 4.194812 4.584540 6.092485 12.849069 20 C 5.093357 3.526923 3.608975 4.943742 12.008051 21 C 5.686243 4.555066 3.740633 2.369878 9.920476 22 C 6.679853 5.796149 4.822908 1.342110 8.890526 23 C 8.424620 7.920727 6.775464 2.308414 7.754705 24 C 8.817112 7.956539 6.960181 1.337412 6.846268 25 C 10.237898 9.257309 8.320948 2.435980 5.377106 26 C 11.220087 10.394039 9.373030 3.708077 4.824324 27 C 12.541346 11.617197 10.645027 4.852023 3.500748 28 C 12.953081 11.817171 10.967275 5.052142 2.592090 29 C 12.123411 10.840494 10.093632 4.221173 3.508919 30 C 10.754750 9.524221 8.746479 2.838601 4.827744 31 C 14.356356 13.166021 12.348623 6.449251 1.163603 32 H 2.154450 2.101119 3.128005 8.873298 16.337422 33 H 2.157512 3.229330 2.125747 6.551836 13.991658 34 H 3.684020 3.892040 3.380493 5.975319 13.400559 35 H 6.266923 5.374376 5.885264 7.862666 14.505467 36 H 6.177268 4.688655 4.141966 2.541011 9.719648 37 H 9.156322 8.823704 7.623728 3.344716 7.684563 38 H 11.056849 10.433269 9.321133 4.061490 5.622610 39 H 13.331377 12.505429 11.483317 5.812094 3.483496 40 H 12.629977 11.205204 10.567169 4.864162 3.497562 41 H 10.175353 8.810377 8.141689 2.490978 5.646326 42 H 4.220356 2.518048 2.058196 4.698697 11.885397 43 H 3.996931 3.239759 2.077623 4.566831 11.818759 11 12 13 14 15 11 C 0.000000 12 C 2.095326 0.000000 13 C 3.470384 2.506825 0.000000 14 C 4.259963 3.178187 1.550139 0.000000 15 C 4.000835 3.589002 2.549475 1.568132 0.000000 16 C 3.922355 3.574715 3.494000 2.561408 1.395903 17 C 4.354353 4.571558 4.644644 3.832521 2.393487 18 C 4.882791 5.446964 5.078207 4.363308 2.795519 19 C 4.924693 5.444014 4.479430 3.874153 2.435748 20 C 4.475265 4.586705 3.227363 2.594161 1.396838 21 C 5.598816 4.580702 2.486206 1.472403 2.432324 22 C 6.774426 5.473865 3.539574 2.558394 3.636651 23 C 8.777158 7.143728 5.564086 4.708750 5.872227 24 C 8.958995 7.565905 5.623888 4.772243 5.782857 25 C 10.315981 8.991797 6.944687 6.142953 7.058958 26 C 11.406534 9.938273 8.017964 7.261915 8.275552 27 C 12.672443 11.265891 9.262973 8.526570 9.473434 28 C 12.943026 11.718234 9.557444 8.817513 9.613291 29 C 12.003128 10.938584 8.687443 7.932894 8.598732 30 C 10.663474 9.568883 7.350411 6.559703 7.264806 31 C 14.313962 13.126453 10.930972 10.212425 10.967161 32 H 1.081487 3.139778 4.459374 5.218727 4.753484 33 H 3.155198 1.078790 2.825954 3.274562 3.985854 34 H 4.000561 3.237305 3.682203 2.779836 2.174830 35 H 5.625463 6.376879 6.148365 5.450454 3.882431 36 H 5.854911 5.182831 2.899542 2.193769 2.663709 37 H 9.614549 7.870186 6.471297 5.655290 6.839622 38 H 11.367889 9.755481 8.023365 7.295191 8.417460 39 H 13.529776 12.038441 10.118508 9.406025 10.408952 40 H 12.404241 11.493211 9.172523 8.437847 8.965518 41 H 9.978483 9.048815 6.767275 5.967648 6.521817 42 H 3.769117 3.337086 1.086267 2.190419 2.862240 43 H 4.126808 2.775294 1.090556 2.153346 3.481463 16 17 18 19 20 16 C 0.000000 17 C 1.387975 0.000000 18 C 2.437112 1.400842 0.000000 19 C 2.816271 2.408000 1.388017 0.000000 20 C 2.399120 2.724849 2.367716 1.370737 0.000000 21 C 3.612339 4.734010 4.992537 4.236754 2.929224 22 C 4.615828 5.779621 6.132464 5.454627 4.217275 23 C 6.603608 7.804808 8.314160 7.766940 6.584829 24 C 6.707890 7.798750 8.072456 7.346156 6.205872 25 C 8.023592 9.031160 9.177591 8.373800 7.311270 26 C 9.170853 10.229020 10.464777 9.715165 8.630732 27 C 10.401618 11.399925 11.541495 10.739264 9.712780 28 C 10.613780 11.501997 11.474139 10.584066 9.652597 29 C 9.650645 10.460948 10.322120 9.375621 8.502053 30 C 8.315323 9.178026 9.111217 8.192645 7.250527 31 C 11.976229 12.819275 12.727881 11.812461 10.934617 32 H 4.573644 4.709893 5.086314 5.223517 5.026439 33 H 3.931477 5.077308 6.083249 6.109836 5.157332 34 H 1.082882 2.136901 3.407351 3.898332 3.398676 35 H 3.400578 2.140696 1.090630 2.179200 3.376922 36 H 3.995316 4.896921 4.844825 3.843544 2.597363 37 H 7.472686 8.685866 9.270523 8.788602 7.619431 38 H 9.226960 10.360812 10.734373 10.070424 8.934237 39 H 11.296850 12.327656 12.527352 11.759028 10.713649 40 H 10.048339 10.753534 10.476210 9.473069 8.704444 41 H 7.620066 8.400701 8.224830 7.249088 6.363639 42 H 4.013393 4.977459 5.116835 4.272304 3.047604 43 H 4.352287 5.595136 6.119213 5.532549 4.241573 21 22 23 24 25 21 C 0.000000 22 C 1.380794 0.000000 23 C 3.779166 2.414183 0.000000 24 C 3.515619 2.215850 1.407358 0.000000 25 C 4.795626 3.599020 2.553664 1.469305 0.000000 26 C 6.000515 4.712997 3.014092 2.502279 1.402948 27 C 7.203658 5.974030 4.397265 3.771335 2.420074 28 C 7.403486 6.320587 5.204528 4.254181 2.785034 29 C 6.476931 5.552837 4.967135 3.756053 2.422172 30 C 5.111394 4.169920 3.793603 2.478814 1.404020 31 C 8.783575 7.734174 6.607114 5.682686 4.213559 32 H 6.518979 7.746572 9.809904 9.941086 11.275537 33 H 4.594261 5.241128 6.602560 7.203617 8.653128 34 H 3.963409 4.766802 6.483462 6.813857 8.196545 35 H 6.040656 7.146278 9.286920 9.015362 10.065974 36 H 1.085536 2.089225 4.445793 3.852577 4.912710 37 H 4.826467 3.477677 1.081935 2.241729 2.940056 38 H 6.172090 4.819946 2.711983 2.741342 2.169795 39 H 8.132212 6.858225 5.050733 4.646827 3.403746 40 H 6.968040 6.201068 5.912362 4.625392 3.406844 41 H 4.500567 3.796484 4.072786 2.675760 2.154592 42 H 2.672733 3.832548 5.989121 5.805583 6.998699 43 H 2.802693 3.487340 5.154265 5.363226 6.685719 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.408515 1.402973 0.000000 29 C 2.801649 2.439584 1.403467 0.000000 30 C 2.425970 2.797540 2.405515 1.384642 0.000000 31 C 3.712872 2.447942 1.428526 2.447553 3.709882 32 H 12.401118 13.648218 13.865364 12.878107 11.554222 33 H 9.486828 10.844377 11.413154 10.742481 9.371936 34 H 9.234765 10.521460 10.869900 10.014601 8.657146 35 H 11.359094 12.394253 12.269087 11.090438 9.929482 36 H 6.225773 7.303508 7.300869 6.228839 4.929914 37 H 2.882373 4.210476 5.250166 5.296970 4.310349 38 H 1.083544 2.129470 3.384373 3.885069 3.415641 39 H 2.146823 1.083940 2.163387 3.421394 3.881462 40 H 3.885874 3.421505 2.163931 1.084245 2.147633 41 H 3.405494 3.881303 3.391483 2.142645 1.083818 42 H 8.147472 9.306862 9.460892 8.501155 7.219861 43 H 7.628141 8.894571 9.308583 8.564591 7.243850 31 32 33 34 35 31 C 0.000000 32 H 15.220790 0.000000 33 H 12.833203 4.172331 0.000000 34 H 12.260296 4.732983 3.360196 0.000000 35 H 13.482747 5.659512 7.037618 4.271173 0.000000 36 H 8.618962 6.675009 5.373086 4.578955 5.843053 37 H 6.579204 10.664747 7.223413 7.248347 10.230729 38 H 4.575186 12.396591 9.199815 9.165298 11.660436 39 H 2.675156 14.526647 11.551821 11.351780 13.387319 40 H 2.674196 13.225455 11.383299 10.509016 11.181374 41 H 4.587050 10.820008 8.961364 8.069681 9.019735 42 H 10.785350 4.615292 3.820914 4.434347 6.152866 43 H 10.686188 5.155989 2.756989 4.346475 7.196616 36 37 38 39 40 36 H 0.000000 37 H 5.524713 0.000000 38 H 6.567241 2.224644 0.000000 39 H 8.296714 4.654147 2.450837 0.000000 40 H 6.566403 6.319824 4.969265 4.316748 0.000000 41 H 4.145987 4.797187 4.310804 4.965238 2.474654 42 H 2.665538 6.957031 8.276701 10.209694 8.881796 43 H 3.374316 5.969855 7.530231 9.680193 9.140502 41 42 43 41 H 0.000000 42 H 6.547125 0.000000 43 H 6.798969 1.778303 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3418558 0.0582888 0.0549727 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6648279142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.6202390625 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.025972 0.001730 -0.000022 Rot= 0.999999 -0.000370 0.000046 -0.001353 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2924 2875. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2321 24. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.58775512 A.U. after 15 cycles NFock= 15 Conv=0.60D-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 0.000143729 -0.000331142 -0.002040191 2 9 -0.000214508 0.001636958 0.002111328 3 9 0.004792378 0.005390532 -0.002749111 4 8 0.003266715 0.000435824 -0.000352497 5 1 -0.003986822 0.001107493 -0.001100308 6 7 -0.000425976 -0.001322893 0.001358311 7 7 -0.000840516 0.002704559 0.002149551 8 7 0.000371660 0.002905379 -0.000066259 9 7 -0.000626418 -0.002183567 0.001680369 10 7 0.000367340 -0.000071145 -0.001547212 11 6 -0.000454596 -0.003288614 0.003898459 12 6 0.001605904 0.000033322 -0.005249539 13 6 -0.001209495 -0.000513811 -0.003559541 14 6 -0.002199845 0.003932140 -0.000991050 15 6 0.001322309 0.000363301 0.001663341 16 6 -0.000070005 -0.000734152 0.000391488 17 6 0.000508385 0.001531931 -0.001856740 18 6 0.001015013 -0.001971905 -0.000847287 19 6 -0.001491008 -0.001840074 -0.001089353 20 6 -0.001643982 -0.002864653 -0.001335766 21 6 -0.000261113 -0.003487853 0.006616755 22 6 0.002128703 0.001766703 -0.003480770 23 6 -0.000582470 -0.000128721 0.002922099 24 6 -0.000286828 0.000266460 0.000561642 25 6 0.000100405 -0.000689999 -0.000358983 26 6 -0.000470985 0.002163811 -0.000374198 27 6 -0.000124522 0.001579035 -0.001156977 28 6 -0.000199400 0.000643556 0.000524997 29 6 0.000398237 -0.002516863 0.000339128 30 6 0.000322973 -0.001150891 -0.000441766 31 6 -0.000617290 -0.000136756 0.002952452 32 1 -0.000189185 -0.000052015 0.000109375 33 1 -0.000293497 -0.000761751 -0.000469681 34 1 0.000677697 -0.000735739 0.000259748 35 1 -0.000079471 0.000082273 -0.000062472 36 1 -0.000976165 -0.002862167 0.000228044 37 1 -0.000350334 0.000209319 0.000742035 38 1 0.000401166 -0.000752470 -0.000468566 39 1 -0.000201019 0.000257819 0.000906952 40 1 -0.000166745 0.000290933 0.000661167 41 1 0.000341616 -0.000232755 -0.000933829 42 1 -0.000596518 0.001982687 -0.000511186 43 1 0.000794481 -0.000654098 0.000966039 ------------------------------------------------------------------- Cartesian Forces: Max 0.006616755 RMS 0.001758992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013066617 RMS 0.002260696 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.97D-03 DEPred=-1.17D-03 R=-1.69D+00 Trust test=-1.69D+00 RLast= 4.47D-01 DXMaxT set to 2.39D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00800 0.01140 0.01166 0.01214 Eigenvalues --- 0.01422 0.01490 0.01541 0.01586 0.01690 Eigenvalues --- 0.01704 0.01714 0.01792 0.01829 0.01931 Eigenvalues --- 0.02022 0.02060 0.02065 0.02090 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02186 Eigenvalues --- 0.02196 0.02200 0.02205 0.02243 0.02254 Eigenvalues --- 0.02270 0.02317 0.02439 0.02457 0.02518 Eigenvalues --- 0.02552 0.03018 0.04577 0.05517 0.06470 Eigenvalues --- 0.06759 0.07305 0.09161 0.11488 0.12624 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16134 Eigenvalues --- 0.16317 0.17073 0.19412 0.22001 0.22021 Eigenvalues --- 0.22078 0.22977 0.23454 0.23525 0.23659 Eigenvalues --- 0.23791 0.24063 0.24532 0.24849 0.24958 Eigenvalues --- 0.24981 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.26050 0.27093 0.27664 0.27930 0.33528 Eigenvalues --- 0.34242 0.34400 0.34892 0.34994 0.35254 Eigenvalues --- 0.35299 0.35314 0.35380 0.35465 0.35530 Eigenvalues --- 0.35733 0.35770 0.35826 0.35946 0.37477 Eigenvalues --- 0.40114 0.41004 0.41521 0.42240 0.42350 Eigenvalues --- 0.43045 0.43628 0.44356 0.45318 0.45459 Eigenvalues --- 0.46348 0.46510 0.46656 0.47020 0.47526 Eigenvalues --- 0.48156 0.48383 0.51503 0.51819 0.52248 Eigenvalues --- 0.53687 0.53874 0.54092 0.55547 0.56779 Eigenvalues --- 0.59625 0.63126 1.26222 RFO step: Lambda=-6.89384677D-04 EMin= 2.30183371D-03 Quartic linear search produced a step of -0.73241. Iteration 1 RMS(Cart)= 0.09398998 RMS(Int)= 0.00438384 Iteration 2 RMS(Cart)= 0.00726060 RMS(Int)= 0.00005012 Iteration 3 RMS(Cart)= 0.00004007 RMS(Int)= 0.00004602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35163 0.00117 0.00945 -0.00712 0.00234 3.35398 R2 3.17190 0.00339 0.01951 -0.01199 0.00752 3.17942 R3 2.55807 -0.00230 -0.01091 0.00751 -0.00341 2.55466 R4 2.59690 0.00310 -0.01426 0.01441 0.00015 2.59705 R5 1.82100 0.00372 0.00538 -0.00161 0.00377 1.82477 R6 2.66399 -0.00131 0.00608 -0.00758 -0.00150 2.66249 R7 2.57065 -0.00075 -0.00055 -0.00044 -0.00097 2.56968 R8 2.50209 -0.00426 -0.00565 -0.00028 -0.00593 2.49616 R9 2.55602 -0.00260 0.00073 -0.00446 -0.00375 2.55227 R10 2.49498 0.00021 -0.00087 0.00081 -0.00004 2.49493 R11 2.53836 0.00307 0.00505 -0.00053 0.00450 2.54286 R12 2.72387 -0.00175 -0.00434 0.00129 -0.00305 2.72082 R13 2.53622 0.00163 -0.00534 0.00661 0.00128 2.53750 R14 2.52734 0.00043 0.00713 -0.00559 0.00154 2.52889 R15 2.19889 -0.00152 -0.00087 0.00009 -0.00078 2.19811 R16 2.04371 -0.00015 0.00025 -0.00086 -0.00061 2.04311 R17 2.03862 0.00046 0.00139 -0.00070 0.00069 2.03931 R18 2.92934 -0.00082 -0.00317 0.00206 -0.00111 2.92823 R19 2.05275 0.00159 0.00235 -0.00093 0.00142 2.05417 R20 2.06085 0.00138 0.00268 0.00011 0.00280 2.06365 R21 2.96334 0.00020 0.00149 -0.00471 -0.00322 2.96012 R22 2.78244 0.00406 0.00008 0.00274 0.00282 2.78526 R23 2.63787 0.00087 0.00065 0.00160 0.00230 2.64018 R24 2.63964 0.00267 0.00036 -0.00143 -0.00112 2.63852 R25 2.62289 -0.00004 0.00138 -0.00126 0.00021 2.62310 R26 2.04635 0.00074 0.00103 -0.00057 0.00046 2.04681 R27 2.64721 -0.00407 0.00228 -0.00743 -0.00512 2.64209 R28 2.62297 -0.00165 -0.01637 0.01301 -0.00342 2.61955 R29 2.06099 0.00013 -0.00120 0.00113 -0.00006 2.06093 R30 2.59032 0.00103 -0.00782 0.00802 0.00012 2.59043 R31 2.60932 0.00077 0.00591 -0.00412 0.00179 2.61111 R32 2.05137 -0.00284 -0.00126 -0.00032 -0.00158 2.04979 R33 2.65952 -0.00086 -0.01233 0.00977 -0.00258 2.65694 R34 2.04456 0.00030 0.00008 0.00058 0.00066 2.04522 R35 2.77658 -0.00014 0.00046 -0.00061 -0.00015 2.77644 R36 2.65119 -0.00087 -0.00095 -0.00030 -0.00124 2.64994 R37 2.65321 -0.00158 -0.00101 -0.00143 -0.00244 2.65078 R38 2.61952 0.00110 -0.00014 0.00174 0.00160 2.62112 R39 2.04760 0.00087 0.00221 -0.00059 0.00162 2.04923 R40 2.65123 -0.00139 -0.00062 -0.00146 -0.00208 2.64916 R41 2.04835 0.00055 0.00145 -0.00041 0.00104 2.04939 R42 2.65217 -0.00076 -0.00113 -0.00009 -0.00122 2.65095 R43 2.69952 0.00126 0.00102 0.00100 0.00202 2.70154 R44 2.61659 0.00148 0.00097 0.00122 0.00218 2.61878 R45 2.04893 0.00040 0.00134 -0.00059 0.00075 2.04968 R46 2.04812 0.00060 0.00104 0.00009 0.00114 2.04926 A1 1.54816 0.00128 -0.00038 0.00363 0.00322 1.55138 A2 1.92253 -0.00334 -0.01658 0.00419 -0.01238 1.91014 A3 1.79098 -0.00173 0.00005 -0.00881 -0.00876 1.78223 A4 1.79013 -0.00294 -0.00054 -0.01044 -0.01100 1.77913 A5 1.91658 0.00085 -0.00235 0.00640 0.00408 1.92066 A6 2.11926 -0.00288 -0.00725 -0.00102 -0.00819 2.11107 A7 2.23999 0.00201 0.00707 -0.00307 0.00412 2.24411 A8 1.94735 0.00247 0.00453 0.00172 0.00622 1.95357 A9 2.00401 0.00329 0.00152 0.01159 0.01312 2.01713 A10 2.15448 -0.00164 -0.00118 -0.00527 -0.00645 2.14803 A11 2.12461 -0.00165 -0.00031 -0.00634 -0.00665 2.11796 A12 1.92296 0.00053 0.00129 0.00128 0.00254 1.92550 A13 2.22480 -0.00104 -0.00312 -0.00181 -0.00492 2.21989 A14 2.13539 0.00052 0.00185 0.00053 0.00240 2.13779 A15 1.92712 0.00117 0.00412 -0.00140 0.00270 1.92981 A16 1.88860 -0.00074 -0.00351 -0.00449 -0.00802 1.88058 A17 1.91117 0.00010 0.00353 0.00127 0.00479 1.91595 A18 1.93991 -0.00141 -0.00636 -0.00118 -0.00755 1.93235 A19 1.88491 0.00040 0.00029 0.00491 0.00520 1.89011 A20 1.91212 0.00050 0.00207 0.00096 0.00306 1.91518 A21 1.82367 0.00504 0.00151 0.00141 0.00299 1.82667 A22 1.96821 -0.00403 -0.01426 0.00567 -0.00854 1.95968 A23 1.97354 -0.00527 -0.00813 -0.00477 -0.01285 1.96069 A24 1.91441 -0.00568 -0.00781 0.00207 -0.00563 1.90878 A25 1.93132 -0.00036 0.01826 -0.01078 0.00746 1.93878 A26 1.85373 0.00975 0.01021 0.00592 0.01616 1.86989 A27 2.08500 -0.01100 -0.00399 -0.00123 -0.00515 2.07985 A28 2.12876 0.01307 -0.00524 0.01050 0.00534 2.13409 A29 2.06684 -0.00216 0.00713 -0.00874 -0.00149 2.06536 A30 2.06962 0.00197 0.00725 -0.00352 0.00394 2.07357 A31 2.13190 -0.00161 -0.00308 0.00354 0.00046 2.13236 A32 2.08071 -0.00033 -0.00512 0.00064 -0.00449 2.07621 A33 2.06172 0.00080 0.00529 -0.00212 0.00307 2.06480 A34 2.09484 -0.00103 -0.00077 -0.00148 -0.00234 2.09250 A35 2.12627 0.00021 -0.00492 0.00342 -0.00139 2.12488 A36 2.08407 -0.00072 -0.02118 0.01698 -0.00419 2.07988 A37 2.05809 0.00040 0.01188 -0.00987 0.00204 2.06013 A38 2.14042 0.00033 0.00878 -0.00693 0.00189 2.14231 A39 2.06370 0.00284 0.04536 -0.03504 0.01010 2.07380 A40 2.04624 0.00654 0.01611 -0.01067 0.00548 2.05172 A41 2.08467 -0.00444 0.01768 -0.01702 0.00071 2.08538 A42 2.15211 -0.00218 -0.03478 0.02757 -0.00736 2.14475 A43 2.22390 -0.00258 0.00142 -0.00578 -0.00435 2.21955 A44 2.04731 0.00209 0.00187 -0.00048 0.00139 2.04870 A45 2.01190 0.00049 -0.00324 0.00627 0.00303 2.01493 A46 1.97637 -0.00269 -0.00405 -0.00227 -0.00632 1.97004 A47 2.19276 0.00075 0.00048 -0.00034 0.00015 2.19291 A48 2.11171 0.00197 0.00411 0.00262 0.00674 2.11845 A49 1.95494 -0.00091 -0.00371 0.00106 -0.00268 1.95227 A50 2.09450 0.00125 0.00396 0.00053 0.00452 2.09902 A51 2.23369 -0.00034 -0.00043 -0.00139 -0.00179 2.23190 A52 1.99792 -0.00015 0.00354 -0.00410 -0.00060 1.99732 A53 2.10069 -0.00012 -0.00584 0.00522 -0.00061 2.10008 A54 2.18449 0.00027 0.00231 -0.00125 0.00107 2.18556 A55 2.11494 0.00152 0.00395 0.00045 0.00440 2.11934 A56 2.08086 -0.00057 0.00008 -0.00160 -0.00153 2.07934 A57 2.08738 -0.00095 -0.00403 0.00116 -0.00287 2.08451 A58 2.10100 0.00068 0.00265 -0.00074 0.00191 2.10292 A59 2.11177 -0.00076 -0.00419 0.00133 -0.00286 2.10891 A60 2.07036 0.00009 0.00152 -0.00059 0.00093 2.07130 A61 2.08442 0.00071 0.00260 -0.00057 0.00203 2.08645 A62 2.09819 0.00045 0.00251 -0.00006 0.00245 2.10064 A63 2.10057 -0.00117 -0.00511 0.00063 -0.00448 2.09609 A64 2.10749 -0.00168 -0.00612 0.00128 -0.00483 2.10266 A65 2.08842 0.00041 0.00185 -0.00009 0.00177 2.09019 A66 2.08727 0.00126 0.00426 -0.00120 0.00306 2.09034 A67 2.08145 0.00123 0.00446 -0.00081 0.00365 2.08509 A68 2.10032 -0.00125 -0.00527 0.00070 -0.00457 2.09575 A69 2.10142 0.00002 0.00081 0.00011 0.00092 2.10233 A70 2.10462 0.00000 0.00042 -0.00031 0.00011 2.10473 A71 2.08480 -0.00084 -0.00491 0.00130 -0.00361 2.08119 A72 2.09376 0.00084 0.00450 -0.00099 0.00350 2.09726 A73 3.13070 0.00102 0.01046 -0.00767 0.00279 3.13348 A74 3.14000 0.00009 0.00138 -0.00201 -0.00063 3.13937 D1 -0.00543 -0.00010 -0.00617 0.01949 0.01330 0.00787 D2 3.06276 0.00040 0.00315 0.01974 0.02287 3.08563 D3 0.00051 0.00006 0.00542 -0.02155 -0.01617 -0.01566 D4 3.13173 -0.00007 -0.00470 -0.00214 -0.00682 3.12491 D5 -2.91292 0.00252 0.01187 -0.00421 0.00768 -2.90524 D6 -0.83480 -0.00332 -0.00392 0.00217 -0.00173 -0.83653 D7 1.26878 0.00260 -0.00684 0.01063 0.00375 1.27253 D8 0.00443 -0.00006 -0.00184 0.00505 0.00320 0.00763 D9 3.13236 0.00016 0.00114 0.00349 0.00464 3.13700 D10 -0.01138 0.00005 -0.00003 -0.00225 -0.00224 -0.01362 D11 3.13880 -0.00024 -0.00416 -0.00094 -0.00505 3.13375 D12 -0.01112 -0.00002 -0.00266 0.00381 0.00111 -0.01001 D13 -3.03295 -0.00014 0.01514 -0.01469 0.00060 -3.03234 D14 0.00409 0.00007 0.00285 -0.00558 -0.00271 0.00137 D15 -3.12411 -0.00015 -0.00007 -0.00405 -0.00412 -3.12822 D16 0.01487 0.00002 0.00177 -0.00087 0.00090 0.01577 D17 -3.13479 0.00028 0.00564 -0.00211 0.00351 -3.13128 D18 3.02610 -0.00029 -0.01924 0.01952 0.00038 3.02648 D19 -0.12356 -0.00003 -0.01537 0.01828 0.00298 -0.12058 D20 1.77579 -0.00122 -0.02986 0.01390 -0.01596 1.75983 D21 -0.35089 0.00027 -0.02230 0.01910 -0.00321 -0.35410 D22 -2.43415 0.00004 -0.02475 0.01986 -0.00489 -2.43904 D23 -1.22198 -0.00118 -0.00728 -0.00905 -0.01631 -1.23830 D24 2.93452 0.00031 0.00029 -0.00385 -0.00356 2.93096 D25 0.85126 0.00008 -0.00216 -0.00309 -0.00524 0.84601 D26 0.00897 0.00012 0.00514 -0.01146 -0.00633 0.00264 D27 -3.06304 -0.00031 -0.00357 -0.01157 -0.01516 -3.07820 D28 -0.00869 -0.00009 -0.00099 -0.00531 -0.00631 -0.01500 D29 -3.13732 -0.00004 -0.00248 0.00483 0.00232 -3.13500 D30 1.20640 0.00034 -0.00497 0.02926 0.02432 1.23071 D31 -0.90778 0.00515 0.01489 0.02068 0.03558 -0.87220 D32 -2.94733 -0.00311 -0.00378 0.01857 0.01476 -2.93257 D33 -2.98068 -0.00074 -0.01082 0.02192 0.01113 -2.96954 D34 1.18833 0.00408 0.00904 0.01334 0.02240 1.21073 D35 -0.85122 -0.00419 -0.00963 0.01124 0.00158 -0.84964 D36 -0.88276 -0.00072 -0.01190 0.02552 0.01364 -0.86913 D37 -2.99694 0.00410 0.00796 0.01694 0.02490 -2.97204 D38 1.24670 -0.00417 -0.01071 0.01484 0.00408 1.25078 D39 -0.20041 0.00229 0.10662 0.02131 0.12792 -0.07249 D40 3.01969 0.00391 0.13206 0.01354 0.14572 -3.11778 D41 1.82418 0.00246 0.09529 0.02780 0.12297 1.94715 D42 -1.23891 0.00409 0.12073 0.02004 0.14077 -1.09814 D43 -2.37129 0.00461 0.11878 0.01950 0.13821 -2.23307 D44 0.84881 0.00623 0.14422 0.01173 0.15601 1.00482 D45 0.13103 0.00157 0.00703 -0.01046 -0.00340 0.12763 D46 -3.02478 0.00171 0.01582 -0.00958 0.00627 -3.01852 D47 -1.90793 -0.00118 -0.00184 -0.00199 -0.00389 -1.91182 D48 1.21944 -0.00104 0.00696 -0.00111 0.00577 1.22522 D49 2.29860 0.00005 -0.00891 -0.00214 -0.01101 2.28760 D50 -0.85721 0.00018 -0.00012 -0.00126 -0.00135 -0.85855 D51 -3.08479 -0.00015 0.01687 -0.00774 0.00910 -3.07569 D52 0.00948 0.00040 -0.00184 0.00862 0.00676 0.01624 D53 -0.01891 -0.00101 -0.00845 0.00060 -0.00768 -0.02659 D54 3.07535 -0.00046 -0.02716 0.01696 -0.01002 3.06533 D55 0.01011 0.00324 0.01366 0.01055 0.02429 0.03440 D56 3.13187 -0.00133 -0.01483 0.00298 -0.01178 3.12009 D57 -3.05376 0.00524 0.03954 0.00255 0.04211 -3.01165 D58 0.06799 0.00068 0.01105 -0.00502 0.00604 0.07403 D59 3.11488 0.00112 0.00933 0.01374 0.02312 3.13800 D60 -0.05511 0.00037 -0.00316 0.00630 0.00322 -0.05189 D61 0.01920 0.00063 0.02741 -0.00222 0.02525 0.04445 D62 3.13239 -0.00012 0.01492 -0.00965 0.00536 3.13775 D63 -3.08703 -0.00031 -0.00337 -0.01431 -0.01760 -3.10463 D64 0.09092 -0.00055 0.00890 -0.01943 -0.01050 0.08042 D65 0.08349 0.00042 0.00919 -0.00672 0.00252 0.08601 D66 -3.02175 0.00018 0.02146 -0.01185 0.00962 -3.01213 D67 -0.03502 -0.00065 -0.00580 0.00164 -0.00414 -0.03916 D68 3.06843 -0.00039 -0.01863 0.00699 -0.01160 3.05683 D69 3.08109 -0.00450 -0.03336 -0.00369 -0.03695 3.04415 D70 -0.04024 0.00004 -0.00417 0.00395 -0.00026 -0.04050 D71 0.08165 -0.00027 -0.00363 0.00040 -0.00322 0.07843 D72 -3.13864 0.00008 0.00609 0.00047 0.00657 -3.13206 D73 -3.04597 -0.00042 -0.01228 -0.00042 -0.01271 -3.05868 D74 0.01693 -0.00006 -0.00256 -0.00035 -0.00292 0.01401 D75 0.00455 -0.00001 -0.00387 0.02054 0.01666 0.02121 D76 3.13247 -0.00006 -0.00236 0.00990 0.00752 3.13999 D77 -3.12565 0.00012 0.00717 -0.00080 0.00639 -3.11926 D78 0.00226 0.00007 0.00869 -0.01144 -0.00275 -0.00048 D79 -2.97368 -0.00001 0.00113 -0.00587 -0.00474 -2.97841 D80 0.16676 -0.00006 0.00092 -0.00653 -0.00560 0.16116 D81 0.18235 0.00004 -0.00053 0.00542 0.00489 0.18724 D82 -2.96040 -0.00001 -0.00074 0.00477 0.00403 -2.95637 D83 -3.13991 -0.00001 0.00215 -0.00210 0.00005 -3.13987 D84 0.01219 0.00005 0.00444 -0.00279 0.00166 0.01384 D85 0.00284 0.00004 0.00236 -0.00145 0.00091 0.00375 D86 -3.12824 0.00010 0.00465 -0.00213 0.00252 -3.12572 D87 3.14019 0.00000 -0.00198 0.00151 -0.00047 3.13972 D88 0.00305 -0.00004 -0.00369 0.00237 -0.00132 0.00173 D89 -0.00254 -0.00004 -0.00218 0.00087 -0.00131 -0.00385 D90 -3.13968 -0.00008 -0.00389 0.00172 -0.00217 3.14134 D91 -0.00114 -0.00001 -0.00079 0.00081 0.00002 -0.00111 D92 -3.13961 0.00002 0.00020 0.00056 0.00076 -3.13885 D93 3.13019 -0.00007 -0.00307 0.00149 -0.00157 3.12862 D94 -0.00828 -0.00004 -0.00208 0.00124 -0.00084 -0.00911 D95 -0.00089 -0.00002 -0.00100 0.00041 -0.00058 -0.00147 D96 3.14092 0.00002 0.00002 0.00060 0.00062 3.14154 D97 3.13758 -0.00005 -0.00196 0.00066 -0.00130 3.13627 D98 -0.00380 -0.00001 -0.00095 0.00085 -0.00010 -0.00390 D99 0.00119 0.00001 0.00117 -0.00098 0.00019 0.00138 D100 3.13960 0.00004 0.00186 -0.00061 0.00125 3.14086 D101 -3.14062 -0.00003 0.00015 -0.00117 -0.00101 3.14155 D102 -0.00220 0.00000 0.00085 -0.00080 0.00005 -0.00215 D103 0.00054 0.00002 0.00044 0.00033 0.00076 0.00131 D104 3.13765 0.00006 0.00214 -0.00052 0.00161 3.13926 D105 -3.13787 -0.00001 -0.00025 -0.00004 -0.00029 -3.13816 D106 -0.00076 0.00002 0.00145 -0.00089 0.00055 -0.00021 Item Value Threshold Converged? Maximum Force 0.013067 0.000002 NO RMS Force 0.002261 0.000001 NO Maximum Displacement 0.575116 0.000006 NO RMS Displacement 0.096143 0.000004 NO Predicted change in Energy=-8.225489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187768 5.338037 7.762193 2 9 0 -0.118004 7.395890 1.295034 3 9 0 2.998113 10.137318 4.825470 4 8 0 2.680351 5.899158 5.084030 5 1 0 1.732376 5.719497 5.045331 6 7 0 4.845422 6.214991 1.546255 7 7 0 4.842459 8.219768 2.605972 8 7 0 4.680978 7.210267 3.488561 9 7 0 1.879338 7.721253 8.777655 10 7 0 -0.070393 9.144541 15.984715 11 6 0 4.936627 7.569070 1.461064 12 6 0 4.673483 6.029761 2.842764 13 6 0 4.400474 7.476790 4.875391 14 6 0 2.891012 7.289511 5.171309 15 6 0 2.051932 8.084845 4.114385 16 6 0 1.290114 7.379611 3.179384 17 6 0 0.612647 8.088743 2.197062 18 6 0 0.624610 9.486285 2.158165 19 6 0 1.413660 10.180580 3.062005 20 6 0 2.123476 9.474414 3.998263 21 6 0 2.540114 7.827085 6.498052 22 6 0 2.189155 7.107513 7.624218 23 6 0 1.753190 5.497278 9.379755 24 6 0 1.645291 6.845881 9.762439 25 6 0 1.281324 7.319294 11.104841 26 6 0 1.220042 6.442706 12.197661 27 6 0 0.872211 6.910370 13.456303 28 6 0 0.581950 8.270500 13.632499 29 6 0 0.642983 9.157366 12.547301 30 6 0 0.991783 8.678654 11.294462 31 6 0 0.222872 8.757438 14.927757 32 1 0 5.087892 8.092636 0.527299 33 1 0 4.546943 5.089027 3.356166 34 1 0 1.247371 6.297383 3.168648 35 1 0 -0.025204 9.984641 1.437898 36 1 0 2.558711 8.904686 6.620546 37 1 0 1.591817 4.618331 9.990288 38 1 0 1.453616 5.390337 12.079781 39 1 0 0.827944 6.231033 14.300494 40 1 0 0.416454 10.208344 12.690759 41 1 0 1.040343 9.353838 10.447270 42 1 0 4.709833 8.497384 5.085856 43 1 0 4.961917 6.783944 5.505698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167670 0.000000 3 F 5.684549 5.448816 0.000000 4 O 2.780297 4.942418 4.257914 0.000000 5 H 2.781048 4.505434 4.600823 0.965625 0.000000 6 N 6.816895 5.108154 5.436033 4.159704 4.709576 7 N 6.475984 5.196492 3.464791 4.025011 4.677013 8 N 5.290110 5.279796 3.631389 2.875245 3.652421 9 N 2.608833 7.751442 4.765374 4.195774 4.237790 10 N 9.338020 14.793470 11.615941 11.701454 11.603922 11 C 7.227583 5.060322 4.655423 4.583151 5.151225 12 C 5.555001 5.217291 4.859014 3.002150 3.687502 13 C 4.219473 5.765600 3.007908 2.343347 3.199329 14 C 3.318958 4.908259 2.870728 1.408928 1.955314 15 C 4.568359 3.623814 2.369292 2.472317 2.561961 16 C 5.096660 2.352410 3.637556 2.784274 2.536402 17 C 6.404535 1.351869 4.098248 4.171842 3.870369 18 C 7.145387 2.380383 3.629308 5.065002 4.873558 19 C 6.792733 3.636300 2.371112 4.901394 4.892486 20 C 5.592935 4.080679 1.374301 3.777758 3.917743 21 C 2.813816 5.858577 2.888679 2.395001 2.684170 22 C 1.774848 6.742753 4.203227 2.855512 2.964101 23 C 1.682475 8.512861 6.619767 4.412980 4.340166 24 C 2.562979 8.666526 6.085832 4.884173 4.850509 25 C 3.990026 9.909404 7.093597 6.342257 6.283347 26 C 4.672276 11.025706 8.435692 7.282286 7.207034 27 C 6.051926 12.211172 9.456422 8.624782 8.538296 28 C 6.755626 12.388217 9.321299 9.116078 9.031641 29 C 6.314341 11.414702 8.132258 8.394475 8.323778 30 C 5.006699 10.142272 6.928270 7.010445 6.953900 31 C 8.179145 13.704785 10.567035 10.540774 10.448446 32 H 8.266936 5.308129 5.198286 5.601018 6.107692 33 H 5.004077 5.597465 5.481147 2.669455 3.342538 34 H 4.785953 2.565423 4.533790 2.425017 2.022653 35 H 8.153826 2.594351 4.543061 6.107822 5.856118 36 H 3.763235 6.148361 2.221430 3.377703 3.648227 37 H 2.416101 9.286859 7.688448 5.186211 5.068029 38 H 4.379872 11.081651 8.805926 7.120696 7.047661 39 H 6.737651 13.091742 10.475914 9.406634 9.313308 40 H 7.151798 11.749813 8.278453 9.030872 8.962922 41 H 4.965166 9.430734 6.004277 6.587016 6.547387 42 H 4.848202 6.236315 2.384779 3.296904 4.072290 43 H 3.857242 6.626444 3.945168 2.483182 3.431460 6 7 8 9 10 6 N 0.000000 7 N 2.267629 0.000000 8 N 2.188646 1.350605 0.000000 9 N 7.959876 6.864275 6.007063 0.000000 10 N 15.531150 14.282229 13.508175 7.600586 0.000000 11 C 1.359819 1.320261 2.074811 7.931121 15.443082 12 C 1.320913 2.209244 1.345625 6.774313 14.314925 13 C 3.587933 2.428504 1.439797 4.652263 12.090786 14 C 4.256211 3.354770 2.458027 3.770360 11.364013 15 C 4.230276 3.174989 2.840497 4.680606 12.105038 16 C 4.082115 3.695108 3.409139 5.639552 12.997787 17 C 4.674492 4.251551 4.357867 6.711465 13.844877 18 C 5.375040 4.426607 4.837803 6.964721 13.848224 19 C 5.458973 3.976105 4.436223 6.239695 13.048839 20 C 4.903587 3.302344 3.453545 5.096643 12.190033 21 C 5.695050 4.539084 3.744436 2.375798 9.927094 22 C 6.692831 5.784455 4.829430 1.342789 8.896794 23 C 8.452262 7.927148 6.797973 2.307489 7.762311 24 C 8.839941 7.957668 6.979235 1.338228 6.851578 25 C 10.261035 9.258688 8.341298 2.436182 5.382549 26 C 11.253785 10.405785 9.402959 3.710228 4.827723 27 C 12.574546 11.627858 10.674854 4.854027 3.503268 28 C 12.979969 11.821117 10.992070 5.055136 2.592762 29 C 12.138414 10.832577 10.107293 4.219150 3.510681 30 C 10.767902 9.514628 8.757763 2.835258 4.831535 31 C 14.383900 13.170271 12.374313 6.453007 1.163191 32 H 2.150027 2.096970 3.116606 8.860086 16.329303 33 H 2.152362 3.232904 2.129590 6.590696 14.044473 34 H 3.947773 4.115437 3.567262 5.821319 13.194483 35 H 6.159951 5.307854 5.835283 7.913422 14.571125 36 H 6.181581 4.669199 4.145407 2.552485 9.729202 37 H 9.188959 8.835448 7.650719 3.343841 7.693028 38 H 11.096827 10.451937 9.356125 4.064289 5.627180 39 H 13.372023 12.523308 11.519664 5.816179 3.483122 40 H 12.639723 11.191376 10.576156 4.861896 3.495546 41 H 10.176397 8.787955 8.140807 2.481302 5.651622 42 H 4.213843 2.498896 2.051548 4.716298 11.918662 43 H 4.001808 3.237942 2.080749 4.592009 11.861971 11 12 13 14 15 11 C 0.000000 12 C 2.085141 0.000000 13 C 3.457398 2.509980 0.000000 14 C 4.246011 3.191597 1.549553 0.000000 15 C 3.953176 3.565518 2.542539 1.566429 0.000000 16 C 4.035539 3.658223 3.544040 2.557100 1.397122 17 C 4.416849 4.598557 4.679269 3.830909 2.397433 18 C 4.770237 5.367458 5.067399 4.363649 2.797871 19 C 4.668436 5.282406 4.418133 3.871693 2.430432 20 C 4.240463 4.438845 3.153501 2.595949 1.396247 21 C 5.584004 4.598127 2.493326 1.473894 2.446759 22 C 6.763586 5.495064 3.547160 2.557829 3.645947 23 C 8.782497 7.179408 5.587117 4.713571 5.874425 24 C 8.959281 7.597230 5.645557 4.777772 5.796629 25 C 10.316300 9.023943 6.968496 6.148071 7.074346 26 C 11.417364 9.980524 8.049852 7.271784 8.290235 27 C 12.682236 11.308065 9.295241 8.535832 9.489075 28 C 12.946005 11.754996 9.586346 8.825295 9.632746 29 C 11.994279 10.963799 8.706393 7.933964 8.616816 30 C 10.653107 9.591806 7.366690 6.559710 7.282172 31 C 14.317245 13.164163 10.960952 10.220668 10.987576 32 H 1.081167 3.128670 4.444966 5.199820 4.699394 33 H 3.145454 1.079154 2.833887 3.298330 3.971763 34 H 4.259535 3.451965 3.774391 2.774261 2.176409 35 H 5.518631 6.300189 6.139405 5.450358 3.884238 36 H 5.835975 5.197027 2.911450 2.195336 2.685108 37 H 9.625085 7.910492 6.497808 5.660889 6.837737 38 H 11.385754 9.803004 8.058566 7.307527 8.430058 39 H 13.547050 12.087524 10.156153 9.419057 10.425525 40 H 12.389664 11.513725 9.187697 8.437129 8.985445 41 H 9.955818 9.059674 6.771973 5.960049 6.537513 42 H 3.748642 3.334958 1.087018 2.185033 2.859787 43 H 4.120209 2.782661 1.092035 2.157791 3.477945 16 17 18 19 20 16 C 0.000000 17 C 1.388087 0.000000 18 C 2.433898 1.398135 0.000000 19 C 2.806149 2.401152 1.386208 0.000000 20 C 2.398595 2.728922 2.373332 1.370798 0.000000 21 C 3.574394 4.720393 5.025607 4.314424 3.022619 22 C 4.543002 5.736045 6.163124 5.555080 4.330599 23 C 6.496324 7.720596 8.326898 7.871630 6.701879 24 C 6.614200 7.736019 8.114094 7.487969 6.353234 25 C 7.925691 8.965919 9.228767 8.537662 7.473768 26 C 9.067084 10.153341 10.507587 9.872659 8.788491 27 C 10.296111 11.323711 11.590710 10.910035 9.878993 28 C 10.514885 11.436922 11.538644 10.773833 9.830779 29 C 9.557043 10.405303 10.394358 9.571403 8.682076 30 C 8.223808 9.124387 9.179271 8.378968 7.426203 31 C 11.876939 12.754202 12.796683 12.009969 11.116663 32 H 4.686692 4.776604 4.952057 4.927903 4.769137 33 H 3.985594 5.081388 6.012968 5.985642 5.051445 34 H 1.083124 2.134437 3.402646 3.888218 3.398433 35 H 3.398385 2.139536 1.090597 2.178634 3.381217 36 H 3.972000 4.901034 4.898147 3.949969 2.718526 37 H 7.355549 8.587019 9.272250 8.886588 7.731013 38 H 9.121459 10.278947 10.765803 10.211185 9.079611 39 H 11.189813 12.247061 12.572755 11.926676 10.878138 40 H 9.961490 10.707422 10.559368 9.680294 8.888874 41 H 7.535392 8.357591 8.300581 7.440766 6.540444 42 H 4.071674 5.029816 5.122338 4.218279 2.970974 43 H 4.387333 5.618337 6.109080 5.486246 4.191388 21 22 23 24 25 21 C 0.000000 22 C 1.381740 0.000000 23 C 3.788332 2.421742 0.000000 24 C 3.524159 2.221763 1.405994 0.000000 25 C 4.802593 3.603296 2.553099 1.469228 0.000000 26 C 6.012041 4.722026 3.019714 2.504733 1.402290 27 C 7.213842 5.982175 4.403543 3.774445 2.421563 28 C 7.411569 6.327329 5.210412 4.258826 2.789798 29 C 6.477821 5.552414 4.966100 3.755402 2.422124 30 C 5.111560 4.168079 3.790382 2.476535 1.402730 31 C 8.791762 7.741460 6.614441 5.688394 4.219392 32 H 6.497045 7.729127 9.809287 9.934472 11.268204 33 H 4.625557 5.277283 6.652470 7.248894 8.699443 34 H 3.885371 4.625513 6.282824 6.628520 8.001788 35 H 6.069684 7.172992 9.293665 9.052092 10.112412 36 H 1.084700 2.091353 4.457862 3.865813 4.924844 37 H 4.836433 3.485847 1.082284 2.239811 2.938339 38 H 6.186591 4.831330 2.718698 2.743250 2.168194 39 H 8.145981 6.869773 5.060449 4.651885 3.406180 40 H 6.966344 6.198989 5.911324 4.625068 3.407309 41 H 4.491838 3.786207 4.064577 2.669233 2.151706 42 H 2.674188 3.837817 6.014977 5.830036 7.026432 43 H 2.817453 3.504430 5.192279 5.396637 6.721887 26 27 28 29 30 26 C 0.000000 27 C 1.387039 0.000000 28 C 2.409721 1.401874 0.000000 29 C 2.797253 2.434711 1.402822 0.000000 30 C 2.422258 2.795475 2.408520 1.385797 0.000000 31 C 3.715610 2.449179 1.429594 2.450102 3.714600 32 H 12.404834 13.650234 13.859344 12.859679 11.534875 33 H 9.543204 10.901088 11.464988 10.782823 9.409630 34 H 9.030224 10.312727 10.669028 9.823642 8.471401 35 H 11.395984 12.437787 12.329445 11.160184 9.994585 36 H 6.241602 7.317729 7.312815 6.233803 4.934759 37 H 2.887743 4.217172 5.255842 5.295418 4.306639 38 H 1.084404 2.131512 3.386159 3.881521 3.412190 39 H 2.149524 1.084489 2.160129 3.416331 3.879938 40 H 3.881872 3.416197 2.160903 1.084643 2.149558 41 H 3.401595 3.879830 3.395501 2.146306 1.084419 42 H 8.184016 9.344000 9.493998 8.523381 7.239030 43 H 7.674663 8.941689 9.350875 8.594796 7.270605 31 32 33 34 35 31 C 0.000000 32 H 15.214584 0.000000 33 H 12.886293 4.161345 0.000000 34 H 12.057284 4.994923 3.518872 0.000000 35 H 13.547836 5.527443 6.967878 4.267413 0.000000 36 H 8.630619 6.647093 5.400787 4.520314 5.890904 37 H 6.586715 10.669654 7.277767 7.033678 10.225234 38 H 4.578544 12.408474 9.260719 8.959552 11.685214 39 H 2.672507 14.536631 11.615225 11.139943 13.426236 40 H 2.673342 13.200316 11.419412 10.327471 11.263747 41 H 4.593333 10.787915 8.987136 7.897032 9.094069 42 H 10.819587 4.592079 3.825605 4.528171 6.159554 43 H 10.729791 5.149078 2.768652 4.415472 7.187686 36 37 38 39 40 36 H 0.000000 37 H 5.537408 0.000000 38 H 6.585980 2.231832 0.000000 39 H 8.314179 4.664996 2.455565 0.000000 40 H 6.567822 6.318408 4.966104 4.310403 0.000000 41 H 4.141376 4.789361 4.306416 4.964308 2.480456 42 H 2.673667 6.987312 8.316951 10.252559 8.899160 43 H 3.393499 6.013236 7.580824 9.733647 9.165853 41 42 43 41 H 0.000000 42 H 6.553124 0.000000 43 H 6.811919 1.782046 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3383679 0.0578758 0.0550752 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2124576705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1677038285 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.032629 -0.015402 0.010498 Rot= 0.999999 0.000232 -0.000287 -0.001465 Ang= 0.17 deg. B after Tr= 0.007530 -0.017556 0.010734 Rot= 1.000000 0.000612 -0.000323 -0.000134 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1990 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1188 811. Error on total polarization charges = 0.00978 SCF Done: E(RAPFD) = -1753.59008524 A.U. after 13 cycles NFock= 13 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 -0.001082997 -0.000768569 -0.000872673 2 9 0.000652303 0.000928089 0.000757661 3 9 0.000198579 -0.000910871 0.001094853 4 8 0.001337966 -0.000558049 -0.000736302 5 1 -0.001522040 0.000271531 -0.000544663 6 7 -0.000641690 0.001697634 0.001267469 7 7 -0.000495979 -0.001912138 -0.000849296 8 7 -0.000148259 -0.000450670 0.003025677 9 7 -0.000282811 -0.000740487 0.000383966 10 7 0.000199244 0.000112672 -0.000685640 11 6 0.000914744 0.000968464 -0.002795012 12 6 0.000529332 -0.000307624 -0.000131928 13 6 -0.000024670 0.000079967 -0.001134862 14 6 0.000339097 0.002084492 -0.001109337 15 6 0.000209749 -0.000897533 0.000765415 16 6 -0.000380889 -0.000004421 0.000685933 17 6 -0.000414175 -0.000428603 -0.000358710 18 6 0.000139670 0.000753703 -0.000161940 19 6 -0.000639026 -0.002427601 -0.000431299 20 6 0.000693659 0.000629805 -0.000206307 21 6 -0.000415716 0.000230698 0.000727500 22 6 0.001044609 0.001313012 0.000089481 23 6 0.001167992 0.000210241 0.001745191 24 6 -0.000973562 -0.000058941 -0.000827288 25 6 0.000134959 -0.000422760 -0.000212672 26 6 -0.000208795 0.000786532 0.000176959 27 6 0.000088658 0.000190022 -0.000759288 28 6 -0.000095065 0.000688740 0.000218594 29 6 0.000255076 -0.000982127 -0.000270144 30 6 -0.000090861 0.000190567 0.000231620 31 6 -0.000289135 -0.000433529 0.001109995 32 1 0.000074734 0.000123854 -0.000354470 33 1 -0.000209289 -0.000310083 0.000175220 34 1 0.000253740 -0.000293084 -0.000345142 35 1 0.000019285 0.000108578 -0.000000206 36 1 -0.000138667 0.000242460 -0.000210635 37 1 -0.000099640 0.000136383 0.000282394 38 1 0.000168307 -0.000313344 -0.000151392 39 1 -0.000064169 0.000023606 0.000296441 40 1 -0.000075431 0.000174094 0.000209004 41 1 0.000129124 -0.000097424 -0.000269302 42 1 -0.000195543 0.000592849 -0.000108914 43 1 -0.000062416 -0.000220137 0.000284050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025677 RMS 0.000766308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002901908 RMS 0.000617581 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.55D-04 DEPred=-8.23D-04 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.72D-01 DXMaxT set to 2.39D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00869 0.01138 0.01166 0.01205 Eigenvalues --- 0.01412 0.01488 0.01573 0.01585 0.01659 Eigenvalues --- 0.01690 0.01791 0.01796 0.01830 0.01947 Eigenvalues --- 0.02039 0.02064 0.02065 0.02110 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02187 Eigenvalues --- 0.02197 0.02200 0.02221 0.02237 0.02254 Eigenvalues --- 0.02271 0.02318 0.02443 0.02471 0.02517 Eigenvalues --- 0.02561 0.03021 0.04572 0.05506 0.06562 Eigenvalues --- 0.07118 0.07371 0.09218 0.11220 0.12641 Eigenvalues --- 0.15990 0.15993 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16014 0.16126 Eigenvalues --- 0.16318 0.17213 0.19294 0.22003 0.22042 Eigenvalues --- 0.22207 0.22988 0.23455 0.23582 0.23691 Eigenvalues --- 0.23799 0.24108 0.24727 0.24864 0.24949 Eigenvalues --- 0.24974 0.24994 0.24999 0.24999 0.25324 Eigenvalues --- 0.26666 0.27270 0.27922 0.28385 0.34186 Eigenvalues --- 0.34388 0.34890 0.34973 0.35124 0.35259 Eigenvalues --- 0.35301 0.35315 0.35378 0.35529 0.35726 Eigenvalues --- 0.35758 0.35801 0.35899 0.36085 0.38440 Eigenvalues --- 0.40127 0.41011 0.41537 0.42208 0.42327 Eigenvalues --- 0.43554 0.43889 0.44389 0.45325 0.45490 Eigenvalues --- 0.46439 0.46517 0.46639 0.47104 0.48044 Eigenvalues --- 0.48162 0.48887 0.51480 0.51973 0.52081 Eigenvalues --- 0.53777 0.53874 0.54124 0.55539 0.57053 Eigenvalues --- 0.59557 0.63206 1.26254 RFO step: Lambda=-2.20566301D-04 EMin= 2.37133088D-03 Quartic linear search produced a step of -0.29398. Iteration 1 RMS(Cart)= 0.02638385 RMS(Int)= 0.00018451 Iteration 2 RMS(Cart)= 0.00034349 RMS(Int)= 0.00001600 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35398 0.00098 0.00311 -0.00082 0.00228 3.35626 R2 3.17942 0.00129 0.00562 -0.00302 0.00260 3.18201 R3 2.55466 -0.00133 -0.00338 0.00186 -0.00152 2.55314 R4 2.59705 0.00035 -0.00577 0.00660 0.00083 2.59788 R5 1.82477 0.00147 0.00105 0.00092 0.00197 1.82674 R6 2.66249 0.00039 0.00288 -0.00263 0.00025 2.66274 R7 2.56968 -0.00055 0.00006 -0.00083 -0.00076 2.56892 R8 2.49616 0.00074 -0.00053 0.00078 0.00025 2.49641 R9 2.55227 0.00128 0.00139 -0.00028 0.00111 2.55338 R10 2.49493 0.00023 -0.00034 0.00060 0.00026 2.49520 R11 2.54286 -0.00005 0.00070 -0.00041 0.00029 2.54315 R12 2.72082 -0.00029 -0.00085 0.00020 -0.00065 2.72017 R13 2.53750 -0.00005 -0.00252 0.00269 0.00018 2.53768 R14 2.52889 -0.00050 0.00241 -0.00305 -0.00063 2.52825 R15 2.19811 -0.00064 -0.00012 -0.00025 -0.00037 2.19774 R16 2.04311 0.00038 0.00028 0.00031 0.00059 2.04370 R17 2.03931 0.00038 0.00036 0.00034 0.00069 2.04000 R18 2.92823 -0.00010 -0.00095 0.00068 -0.00027 2.92796 R19 2.05417 0.00048 0.00053 0.00044 0.00097 2.05513 R20 2.06365 0.00027 0.00025 0.00046 0.00071 2.06436 R21 2.96012 -0.00290 0.00155 -0.00871 -0.00716 2.95296 R22 2.78526 0.00142 -0.00080 0.00365 0.00285 2.78811 R23 2.64018 -0.00011 -0.00041 0.00049 0.00009 2.64027 R24 2.63852 -0.00172 0.00047 -0.00288 -0.00242 2.63611 R25 2.62310 0.00025 0.00049 -0.00009 0.00042 2.62353 R26 2.04681 0.00029 0.00028 0.00026 0.00054 2.04735 R27 2.64209 -0.00014 0.00242 -0.00314 -0.00072 2.64137 R28 2.61955 -0.00096 -0.00557 0.00446 -0.00113 2.61842 R29 2.06093 0.00004 -0.00046 0.00056 0.00009 2.06102 R30 2.59043 -0.00054 -0.00317 0.00268 -0.00052 2.58991 R31 2.61111 0.00058 0.00185 -0.00107 0.00078 2.61189 R32 2.04979 0.00021 -0.00004 0.00022 0.00018 2.04996 R33 2.65694 -0.00060 -0.00419 0.00345 -0.00074 2.65621 R34 2.04522 0.00006 -0.00016 0.00034 0.00017 2.04540 R35 2.77644 -0.00016 0.00023 -0.00053 -0.00030 2.77614 R36 2.64994 -0.00032 -0.00001 -0.00053 -0.00055 2.64940 R37 2.65078 -0.00010 0.00031 -0.00066 -0.00035 2.65043 R38 2.62112 -0.00007 -0.00053 0.00060 0.00007 2.62119 R39 2.04923 0.00036 0.00041 0.00033 0.00074 2.04997 R40 2.64916 -0.00017 0.00036 -0.00080 -0.00044 2.64872 R41 2.04939 0.00022 0.00028 0.00018 0.00045 2.04984 R42 2.65095 -0.00018 -0.00009 -0.00025 -0.00034 2.65061 R43 2.70154 0.00030 -0.00018 0.00082 0.00063 2.70217 R44 2.61878 0.00009 -0.00025 0.00058 0.00033 2.61911 R45 2.04968 0.00021 0.00032 0.00010 0.00042 2.05010 R46 2.04926 0.00016 0.00008 0.00028 0.00036 2.04962 A1 1.55138 0.00008 -0.00110 0.00208 0.00089 1.55226 A2 1.91014 -0.00096 -0.00301 -0.00160 -0.00461 1.90553 A3 1.78223 0.00181 0.00259 0.00106 0.00365 1.78588 A4 1.77913 0.00209 0.00302 0.00155 0.00456 1.78369 A5 1.92066 -0.00141 -0.00214 -0.00079 -0.00292 1.91775 A6 2.11107 0.00068 -0.00050 0.00125 0.00078 2.11185 A7 2.24411 0.00072 0.00163 0.00014 0.00181 2.24592 A8 1.95357 0.00077 -0.00001 0.00221 0.00215 1.95571 A9 2.01713 -0.00224 -0.00325 -0.00166 -0.00492 2.01221 A10 2.14803 0.00106 0.00142 0.00083 0.00224 2.15027 A11 2.11796 0.00119 0.00183 0.00090 0.00273 2.12068 A12 1.92550 -0.00025 -0.00023 -0.00012 -0.00036 1.92514 A13 2.21989 0.00014 0.00019 -0.00025 -0.00005 2.21983 A14 2.13779 0.00011 0.00004 0.00039 0.00043 2.13822 A15 1.92981 0.00013 0.00086 -0.00052 0.00034 1.93015 A16 1.88058 0.00008 0.00095 -0.00099 -0.00005 1.88053 A17 1.91595 -0.00001 0.00001 0.00042 0.00043 1.91638 A18 1.93235 -0.00021 -0.00033 -0.00142 -0.00175 1.93061 A19 1.89011 -0.00017 -0.00141 0.00086 -0.00055 1.88956 A20 1.91518 0.00018 -0.00007 0.00168 0.00162 1.91680 A21 1.82667 0.00002 -0.00027 0.00217 0.00191 1.82858 A22 1.95968 -0.00043 -0.00321 -0.00084 -0.00405 1.95563 A23 1.96069 0.00089 0.00051 0.00463 0.00515 1.96584 A24 1.90878 -0.00000 -0.00148 -0.00159 -0.00306 1.90572 A25 1.93878 0.00005 0.00514 -0.00374 0.00138 1.94017 A26 1.86989 -0.00051 -0.00065 -0.00083 -0.00148 1.86842 A27 2.07985 0.00180 -0.00009 0.00357 0.00349 2.08333 A28 2.13409 -0.00260 -0.00367 -0.00175 -0.00542 2.12868 A29 2.06536 0.00080 0.00330 -0.00184 0.00149 2.06684 A30 2.07357 -0.00067 0.00175 -0.00310 -0.00129 2.07228 A31 2.13236 0.00045 -0.00137 0.00245 0.00107 2.13343 A32 2.07621 0.00021 -0.00073 0.00062 -0.00013 2.07608 A33 2.06480 0.00031 0.00122 -0.00044 0.00076 2.06555 A34 2.09250 -0.00041 0.00038 -0.00180 -0.00144 2.09106 A35 2.12488 0.00011 -0.00157 0.00224 0.00071 2.12560 A36 2.07988 -0.00055 -0.00727 0.00600 -0.00128 2.07860 A37 2.06013 0.00038 0.00417 -0.00320 0.00098 2.06111 A38 2.14231 0.00017 0.00297 -0.00274 0.00023 2.14254 A39 2.07380 0.00090 0.01524 -0.01326 0.00191 2.07572 A40 2.05172 -0.00139 0.00485 -0.00775 -0.00288 2.04884 A41 2.08538 0.00199 0.00689 -0.00236 0.00455 2.08992 A42 2.14475 -0.00058 -0.01180 0.01035 -0.00148 2.14327 A43 2.21955 0.00216 0.00185 0.00369 0.00554 2.22509 A44 2.04870 -0.00127 0.00034 -0.00393 -0.00359 2.04511 A45 2.01493 -0.00089 -0.00219 0.00023 -0.00195 2.01298 A46 1.97004 -0.00078 0.00023 -0.00261 -0.00243 1.96761 A47 2.19291 0.00141 0.00015 0.00352 0.00369 2.19660 A48 2.11845 -0.00062 -0.00033 -0.00056 -0.00088 2.11757 A49 1.95227 -0.00037 -0.00070 -0.00034 -0.00113 1.95113 A50 2.09902 0.00051 0.00026 0.00176 0.00201 2.10103 A51 2.23190 -0.00015 0.00035 -0.00144 -0.00110 2.23080 A52 1.99732 0.00030 0.00160 -0.00099 0.00056 1.99789 A53 2.10008 -0.00026 -0.00216 0.00169 -0.00046 2.09962 A54 2.18556 -0.00004 0.00061 -0.00058 0.00005 2.18560 A55 2.11934 0.00027 0.00029 0.00073 0.00102 2.12036 A56 2.07934 -0.00003 0.00048 -0.00071 -0.00023 2.07911 A57 2.08451 -0.00023 -0.00077 -0.00003 -0.00080 2.08371 A58 2.10292 0.00017 0.00050 0.00004 0.00054 2.10346 A59 2.10891 -0.00022 -0.00084 -0.00008 -0.00092 2.10799 A60 2.07130 0.00005 0.00034 0.00003 0.00037 2.07166 A61 2.08645 0.00025 0.00045 0.00032 0.00077 2.08722 A62 2.10064 0.00009 0.00029 0.00044 0.00072 2.10136 A63 2.09609 -0.00034 -0.00074 -0.00076 -0.00149 2.09460 A64 2.10266 -0.00050 -0.00103 -0.00061 -0.00164 2.10101 A65 2.09019 0.00002 0.00022 -0.00001 0.00021 2.09040 A66 2.09034 0.00048 0.00081 0.00062 0.00143 2.09177 A67 2.08509 0.00036 0.00072 0.00054 0.00126 2.08635 A68 2.09575 -0.00037 -0.00077 -0.00080 -0.00157 2.09418 A69 2.10233 0.00001 0.00005 0.00026 0.00032 2.10265 A70 2.10473 -0.00005 0.00014 -0.00027 -0.00013 2.10460 A71 2.08119 -0.00025 -0.00091 -0.00034 -0.00125 2.07994 A72 2.09726 0.00030 0.00078 0.00060 0.00138 2.09864 A73 3.13348 0.00074 0.00338 0.02431 0.02769 3.16117 A74 3.13937 0.00013 0.00074 0.00398 0.00472 3.14409 D1 0.00787 -0.00067 -0.00639 -0.01793 -0.02431 -0.01644 D2 3.08563 -0.00045 -0.00546 -0.01171 -0.01716 3.06846 D3 -0.01566 0.00072 0.00693 0.01904 0.02599 0.01034 D4 3.12491 0.00015 0.00012 0.00596 0.00607 3.13098 D5 -2.90524 0.00055 0.00251 0.01379 0.01631 -2.88892 D6 -0.83653 0.00033 -0.00107 0.01276 0.01170 -0.82483 D7 1.27253 0.00000 -0.00385 0.01442 0.01056 1.28309 D8 0.00763 -0.00031 -0.00168 -0.00602 -0.00769 -0.00006 D9 3.13700 -0.00005 -0.00090 0.00030 -0.00060 3.13640 D10 -0.01362 0.00022 0.00065 0.00453 0.00518 -0.00844 D11 3.13375 -0.00004 -0.00018 -0.00139 -0.00156 3.13220 D12 -0.01001 -0.00009 -0.00140 -0.00163 -0.00304 -0.01305 D13 -3.03234 -0.00008 0.00590 -0.00649 -0.00056 -3.03290 D14 0.00137 0.00026 0.00194 0.00484 0.00678 0.00815 D15 -3.12822 -0.00000 0.00118 -0.00137 -0.00018 -3.12841 D16 0.01577 -0.00012 0.00044 -0.00200 -0.00155 0.01422 D17 -3.13128 0.00013 0.00123 0.00358 0.00482 -3.12646 D18 3.02648 -0.00015 -0.00783 0.00342 -0.00440 3.02207 D19 -0.12058 0.00011 -0.00704 0.00900 0.00196 -0.11861 D20 1.75983 -0.00007 -0.00729 0.00456 -0.00273 1.75710 D21 -0.35410 0.00006 -0.00801 0.00724 -0.00076 -0.35486 D22 -2.43904 -0.00021 -0.00850 0.00556 -0.00293 -2.44197 D23 -1.23830 0.00009 0.00188 -0.00124 0.00063 -1.23767 D24 2.93096 0.00022 0.00116 0.00144 0.00260 2.93355 D25 0.84601 -0.00004 0.00067 -0.00024 0.00043 0.84644 D26 0.00264 0.00041 0.00393 0.01149 0.01540 0.01804 D27 -3.07820 0.00012 0.00303 0.00540 0.00843 -3.06977 D28 -0.01500 0.00014 0.00146 0.00332 0.00477 -0.01023 D29 -3.13500 -0.00010 -0.00168 -0.00299 -0.00468 -3.13968 D30 1.23071 -0.00070 -0.00914 -0.02710 -0.03624 1.19447 D31 -0.87220 -0.00020 -0.00448 -0.02652 -0.03100 -0.90320 D32 -2.93257 0.00040 -0.00586 -0.02225 -0.02811 -2.96067 D33 -2.96954 -0.00065 -0.00762 -0.02959 -0.03721 -3.00675 D34 1.21073 -0.00015 -0.00296 -0.02901 -0.03196 1.17877 D35 -0.84964 0.00045 -0.00433 -0.02474 -0.02907 -0.87871 D36 -0.86913 -0.00066 -0.00879 -0.02784 -0.03662 -0.90575 D37 -2.97204 -0.00016 -0.00412 -0.02725 -0.03138 -3.00342 D38 1.25078 0.00044 -0.00550 -0.02298 -0.02849 1.22230 D39 -0.07249 0.00009 0.00519 0.00073 0.00591 -0.06658 D40 -3.11778 0.00011 0.01017 0.00095 0.01113 -3.10665 D41 1.94715 -0.00015 0.00210 0.00192 0.00400 1.95115 D42 -1.09814 -0.00013 0.00707 0.00213 0.00921 -1.08893 D43 -2.23307 -0.00039 0.00704 -0.00397 0.00307 -2.23001 D44 1.00482 -0.00037 0.01202 -0.00375 0.00828 1.01310 D45 0.12763 0.00044 0.00382 0.00558 0.00939 0.13702 D46 -3.01852 0.00042 0.00451 0.00491 0.00942 -3.00910 D47 -1.91182 -0.00018 0.00041 0.00234 0.00274 -1.90908 D48 1.22522 -0.00020 0.00110 0.00167 0.00277 1.22799 D49 2.28760 0.00011 -0.00034 0.00692 0.00658 2.29418 D50 -0.85855 0.00009 0.00035 0.00626 0.00661 -0.85194 D51 -3.07569 0.00025 0.00410 0.00173 0.00584 -3.06985 D52 0.01624 -0.00005 -0.00272 0.00098 -0.00175 0.01449 D53 -0.02659 0.00004 -0.00113 0.00152 0.00042 -0.02617 D54 3.06533 -0.00026 -0.00795 0.00076 -0.00717 3.05817 D55 0.03440 -0.00040 -0.00166 -0.00750 -0.00914 0.02526 D56 3.12009 -0.00001 -0.00249 -0.00244 -0.00491 3.11518 D57 -3.01165 -0.00043 0.00349 -0.00758 -0.00409 -3.01574 D58 0.07403 -0.00004 0.00266 -0.00251 0.00015 0.07418 D59 3.13800 -0.00011 -0.00305 0.00243 -0.00061 3.13739 D60 -0.05189 -0.00001 -0.00221 0.00244 0.00024 -0.05165 D61 0.04445 0.00017 0.00358 0.00310 0.00669 0.05114 D62 3.13775 0.00027 0.00441 0.00311 0.00754 -3.13790 D63 -3.10463 0.00003 0.00382 -0.00458 -0.00074 -3.10537 D64 0.08042 0.00008 0.00666 -0.00587 0.00079 0.08121 D65 0.08601 -0.00009 0.00295 -0.00462 -0.00167 0.08434 D66 -3.01213 -0.00004 0.00578 -0.00592 -0.00013 -3.01226 D67 -0.03916 0.00010 -0.00111 0.00336 0.00225 -0.03691 D68 3.05683 0.00005 -0.00407 0.00472 0.00066 3.05748 D69 3.04415 0.00027 -0.00253 0.00511 0.00260 3.04675 D70 -0.04050 -0.00002 -0.00160 0.00011 -0.00150 -0.04200 D71 0.07843 -0.00017 -0.00051 -0.00471 -0.00522 0.07321 D72 -3.13206 0.00007 0.00051 0.00195 0.00246 -3.12960 D73 -3.05868 -0.00015 -0.00119 -0.00405 -0.00524 -3.06392 D74 0.01401 0.00009 -0.00017 0.00261 0.00244 0.01645 D75 0.02121 -0.00067 -0.00645 -0.01733 -0.02378 -0.00256 D76 3.13999 -0.00041 -0.00316 -0.01063 -0.01380 3.12619 D77 -3.11926 -0.00004 0.00100 -0.00302 -0.00202 -3.12128 D78 -0.00048 0.00022 0.00430 0.00368 0.00796 0.00748 D79 -2.97841 0.00014 0.00185 0.00311 0.00496 -2.97346 D80 0.16116 0.00011 0.00202 0.00197 0.00399 0.16515 D81 0.18724 -0.00014 -0.00165 -0.00392 -0.00557 0.18167 D82 -2.95637 -0.00017 -0.00148 -0.00505 -0.00654 -2.96291 D83 -3.13987 0.00000 0.00085 -0.00086 -0.00001 -3.13988 D84 0.01384 0.00002 0.00130 -0.00066 0.00064 0.01448 D85 0.00375 0.00003 0.00068 0.00028 0.00095 0.00471 D86 -3.12572 0.00005 0.00113 0.00047 0.00160 -3.12412 D87 3.13972 0.00001 -0.00066 0.00090 0.00024 3.13996 D88 0.00173 -0.00002 -0.00109 0.00065 -0.00044 0.00129 D89 -0.00385 -0.00002 -0.00049 -0.00021 -0.00070 -0.00456 D90 3.14134 -0.00004 -0.00092 -0.00046 -0.00138 3.13996 D91 -0.00111 -0.00002 -0.00032 -0.00022 -0.00054 -0.00166 D92 -3.13885 -0.00000 -0.00014 0.00012 -0.00002 -3.13887 D93 3.12862 -0.00004 -0.00077 -0.00042 -0.00118 3.12744 D94 -0.00911 -0.00002 -0.00059 -0.00007 -0.00066 -0.00978 D95 -0.00147 -0.00000 -0.00023 0.00010 -0.00013 -0.00160 D96 3.14154 0.00001 -0.00018 0.00047 0.00029 -3.14136 D97 3.13627 -0.00002 -0.00041 -0.00024 -0.00064 3.13563 D98 -0.00390 -0.00001 -0.00035 0.00013 -0.00022 -0.00412 D99 0.00138 0.00001 0.00041 -0.00004 0.00037 0.00175 D100 3.14086 0.00001 0.00038 0.00014 0.00052 3.14137 D101 3.14155 0.00000 0.00036 -0.00041 -0.00005 3.14151 D102 -0.00215 0.00000 0.00033 -0.00023 0.00010 -0.00205 D103 0.00131 -0.00000 -0.00005 0.00010 0.00005 0.00136 D104 3.13926 0.00002 0.00038 0.00034 0.00073 3.13999 D105 -3.13816 -0.00000 -0.00001 -0.00008 -0.00010 -3.13826 D106 -0.00021 0.00002 0.00042 0.00016 0.00058 0.00037 Item Value Threshold Converged? Maximum Force 0.002902 0.000002 NO RMS Force 0.000618 0.000001 NO Maximum Displacement 0.115943 0.000006 NO RMS Displacement 0.026369 0.000004 NO Predicted change in Energy=-1.847179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183465 5.328329 7.762793 2 9 0 -0.116983 7.437402 1.283441 3 9 0 2.996751 10.132277 4.851182 4 8 0 2.676645 5.905225 5.058590 5 1 0 1.727925 5.728204 5.003423 6 7 0 4.861140 6.172454 1.568807 7 7 0 4.831248 8.194305 2.586844 8 7 0 4.680867 7.202113 3.491642 9 7 0 1.861453 7.710524 8.774081 10 7 0 -0.069878 9.173654 15.973050 11 6 0 4.940800 7.524679 1.454123 12 6 0 4.690528 6.009291 2.868588 13 6 0 4.390987 7.494287 4.871001 14 6 0 2.882799 7.295066 5.164863 15 6 0 2.045084 8.094302 4.115438 16 6 0 1.283459 7.398433 3.173218 17 6 0 0.613205 8.118475 2.193571 18 6 0 0.632256 9.515790 2.164114 19 6 0 1.420209 10.198270 3.076948 20 6 0 2.123965 9.483082 4.010526 21 6 0 2.525295 7.821988 6.495787 22 6 0 2.179533 7.098770 7.621728 23 6 0 1.779398 5.488355 9.389590 24 6 0 1.644001 6.836548 9.763444 25 6 0 1.280550 7.311394 11.105304 26 6 0 1.241549 6.441649 12.204226 27 6 0 0.893674 6.911213 13.462189 28 6 0 0.581196 8.266880 13.632864 29 6 0 0.620727 9.146822 12.541286 30 6 0 0.969487 8.666642 11.288804 31 6 0 0.222337 8.755195 14.928034 32 1 0 5.088197 8.031282 0.510077 33 1 0 4.570933 5.076686 3.398974 34 1 0 1.240667 6.316114 3.150193 35 1 0 -0.012105 10.023173 1.445176 36 1 0 2.534343 8.899510 6.620857 37 1 0 1.636337 4.610901 10.006961 38 1 0 1.493568 5.392613 12.091130 39 1 0 0.866572 6.237072 14.311564 40 1 0 0.377468 10.194847 12.680562 41 1 0 1.002251 9.336682 10.436538 42 1 0 4.685324 8.523901 5.060692 43 1 0 4.957774 6.821600 5.518772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.191819 0.000000 3 F 5.675987 5.448528 0.000000 4 O 2.808692 4.940007 4.244225 0.000000 5 H 2.825163 4.490357 4.585733 0.966669 0.000000 6 N 6.800585 5.144243 5.470843 4.125775 4.670223 7 N 6.481900 5.172692 3.499763 3.998966 4.642426 8 N 5.290634 5.286858 3.642863 2.855547 3.630117 9 N 2.607920 7.752322 4.747939 4.210524 4.262076 10 N 9.341970 14.791937 11.576663 11.719704 11.637695 11 C 7.226768 5.061414 4.703074 4.554252 5.113454 12 C 5.540967 5.259691 4.878377 2.977023 3.662451 13 C 4.234028 5.761563 2.983836 2.345053 3.198200 14 C 3.332622 4.907584 2.856771 1.409060 1.953165 15 C 4.579624 3.623018 2.366501 2.465859 2.547062 16 C 5.114641 2.352447 3.636596 2.779436 2.517313 17 C 6.423930 1.351063 4.098729 4.167084 3.853733 18 C 7.161445 2.378369 3.631972 5.059021 4.858803 19 C 6.801179 3.633458 2.374393 4.892420 4.877241 20 C 5.598662 4.079662 1.374741 3.768945 3.904074 21 C 2.817887 5.856457 2.874792 2.400504 2.692003 22 C 1.776057 6.750003 4.188786 2.870774 2.989636 23 C 1.683849 8.550128 6.606444 4.442566 4.393022 24 C 2.562879 8.681736 6.068120 4.906054 4.888075 25 C 3.990010 9.921590 7.072253 6.363107 6.319777 26 C 4.674721 11.049918 8.412415 7.308034 7.252389 27 C 6.054106 12.231933 9.431205 8.649362 8.581737 28 C 6.757224 12.396924 9.296911 9.137094 9.067917 29 C 6.313242 11.410758 8.108903 8.409844 8.350581 30 C 5.005081 10.138971 6.906581 7.025338 6.979661 31 C 8.181083 13.712280 10.542138 10.561812 10.484626 32 H 8.267122 5.295723 5.256759 5.569979 6.065125 33 H 4.980586 5.659064 5.490533 2.651250 3.328877 34 H 4.810475 2.566176 4.532139 2.423394 2.004375 35 H 8.171559 2.592946 4.545986 6.102756 5.842566 36 H 3.765696 6.136391 2.205739 3.380336 3.650148 37 H 2.418748 9.336114 7.675830 5.219568 5.127587 38 H 4.383445 11.116707 8.782985 7.149760 7.099517 39 H 6.741396 13.120219 10.450316 9.434194 9.361751 40 H 7.150460 11.736368 8.256134 9.043313 8.984047 41 H 4.960954 9.414835 5.983912 6.595514 6.562503 42 H 4.875688 6.205663 2.341377 3.300342 4.070062 43 H 3.868110 6.638554 3.905364 2.501012 3.448626 6 7 8 9 10 6 N 0.000000 7 N 2.263885 0.000000 8 N 2.188605 1.351192 0.000000 9 N 7.954858 6.880090 6.009305 0.000000 10 N 15.517873 14.288830 13.499707 7.595784 0.000000 11 C 1.359415 1.320401 2.079207 7.943470 15.447501 12 C 1.321046 2.207593 1.345776 6.765553 14.296908 13 C 3.587865 2.429244 1.439454 4.656108 12.082015 14 C 4.255080 3.354290 2.457916 3.773886 11.360648 15 C 4.255468 3.179514 2.851750 4.678030 12.093015 16 C 4.108158 3.682941 3.417940 5.639251 12.993023 17 C 4.714052 4.237015 4.366987 6.710265 13.836692 18 C 5.423628 4.422279 4.848369 6.961435 13.831008 19 C 5.506514 3.986385 4.447563 6.232247 13.022275 20 C 4.941091 3.319216 3.465517 5.089434 12.165964 21 C 5.696689 4.553666 3.749082 2.375655 9.918692 22 C 6.684829 5.794984 4.829592 1.342883 8.894357 23 C 8.433848 7.931791 6.792737 2.307297 7.768088 24 C 8.828538 7.969042 6.977943 1.337893 6.852639 25 C 10.250004 9.270984 8.339181 2.435436 5.383923 26 C 11.237707 10.414019 9.397677 3.709477 4.836086 27 C 12.559423 11.637179 10.669548 4.853231 3.514470 28 C 12.970968 11.835657 10.990242 5.055330 2.592800 29 C 12.133559 10.850193 10.107555 4.218315 3.500666 30 C 10.763098 9.532072 8.758705 2.834360 4.824884 31 C 14.375604 13.185660 12.372615 6.453617 1.162995 32 H 2.151209 2.098942 3.121405 8.877417 16.340572 33 H 2.152775 3.232161 2.130284 6.570400 14.015337 34 H 3.953385 4.091116 3.568831 5.827338 13.202603 35 H 6.212233 5.301531 5.845544 7.910210 14.552806 36 H 6.194678 4.695354 4.157007 2.550067 9.711881 37 H 9.167347 8.837781 7.644143 3.343401 7.702215 38 H 11.075558 10.455670 9.347960 4.063356 5.640030 39 H 13.354348 12.530701 11.513073 5.815889 3.501570 40 H 12.639385 11.212558 10.578844 4.861549 3.476124 41 H 10.175461 8.808174 8.143720 2.479189 5.641721 42 H 4.213487 2.499970 2.051600 4.735514 11.921144 43 H 4.004117 3.239835 2.081039 4.579785 11.836442 11 12 13 14 15 11 C 0.000000 12 C 2.088001 0.000000 13 C 3.460965 2.510895 0.000000 14 C 4.249433 3.192801 1.549411 0.000000 15 C 3.973946 3.591697 2.536564 1.562638 0.000000 16 C 4.043188 3.691969 3.542370 2.556408 1.397171 17 C 4.430288 4.639921 4.672245 3.828529 2.396755 18 C 4.799183 5.409380 5.053886 4.359019 2.797209 19 C 4.709162 5.318453 4.399508 3.863567 2.428088 20 C 4.278446 4.467493 3.136098 2.587612 1.394968 21 C 5.598342 4.596811 2.495620 1.475403 2.443525 22 C 6.770919 5.484925 3.551543 2.563065 3.647359 23 C 8.781385 7.160274 5.591226 4.725465 5.888822 24 C 8.965893 7.583187 5.649296 4.784539 5.800240 25 C 10.324157 9.009268 6.969562 6.152748 7.075004 26 C 11.420252 9.961754 8.050044 7.278370 8.294903 27 C 12.686577 11.289550 9.294067 8.541053 9.491427 28 C 12.956803 11.741080 9.585492 8.828865 9.630895 29 C 12.009145 10.953011 8.705113 7.934582 8.609965 30 C 10.667538 9.581633 7.366768 6.560842 7.276102 31 C 14.329144 13.150474 10.959537 10.223970 10.985054 32 H 1.081478 3.131958 4.448834 5.203154 4.718383 33 H 3.148320 1.079521 2.836201 3.299904 3.999905 34 H 4.245970 3.474908 3.778066 2.777379 2.177323 35 H 5.547415 6.344455 6.125256 5.446017 3.883667 36 H 5.863134 5.204039 2.912692 2.194444 2.676725 37 H 9.620843 7.889230 6.502314 5.674886 6.856471 38 H 11.383103 9.780395 8.058681 7.315906 8.438895 39 H 13.548840 12.067155 10.155113 9.425851 10.430684 40 H 12.409139 11.506354 9.186435 8.436299 8.975219 41 H 9.973931 9.052556 6.771495 5.957786 6.525895 42 H 3.751141 3.335957 1.087530 2.184029 2.837063 43 H 4.125044 2.784734 1.092412 2.157532 3.474605 16 17 18 19 20 16 C 0.000000 17 C 1.388311 0.000000 18 C 2.434246 1.397755 0.000000 19 C 2.804828 2.399408 1.385610 0.000000 20 C 2.398603 2.728712 2.373921 1.370524 0.000000 21 C 3.572257 4.717314 5.021549 4.307713 3.016093 22 C 4.547746 5.740912 6.166166 5.553242 4.327679 23 C 6.522089 7.749853 8.351268 7.884274 6.709016 24 C 6.623956 7.746538 8.121071 7.487356 6.350636 25 C 7.932564 8.973055 9.231713 8.532764 7.467493 26 C 9.081647 10.169552 10.517863 9.871744 8.784401 27 C 10.307873 11.336573 11.597356 10.905742 9.872287 28 C 10.519105 11.440300 11.536664 10.763902 9.820828 29 C 9.552841 10.398690 10.383736 9.556066 8.668717 30 C 8.220078 9.118700 9.170319 8.365621 7.414359 31 C 11.880341 12.756361 12.793131 11.998567 11.105764 32 H 4.687093 4.781977 4.979458 4.973811 4.811188 33 H 4.031000 5.135084 6.061658 6.021743 5.077201 34 H 1.083409 2.134792 3.403005 3.886996 3.398539 35 H 3.399099 2.139856 1.090647 2.178271 3.381644 36 H 3.962848 4.888931 4.884700 3.935399 2.706066 37 H 7.388837 8.625482 9.304642 8.904521 7.741651 38 H 9.143119 10.303739 10.783696 10.215440 9.078849 39 H 11.206485 12.265791 12.584333 11.925360 10.873316 40 H 9.951399 10.693169 10.541428 9.660058 8.872789 41 H 7.522746 8.341575 8.282631 7.421629 6.524822 42 H 4.049929 4.996689 5.079504 4.171298 2.929750 43 H 4.397153 5.622644 6.101024 5.466148 4.169984 21 22 23 24 25 21 C 0.000000 22 C 1.382150 0.000000 23 C 3.791610 2.424641 0.000000 24 C 3.524962 2.223174 1.405604 0.000000 25 C 4.801848 3.603981 2.552644 1.469069 0.000000 26 C 6.011624 4.723443 3.019971 2.505061 1.402002 27 C 7.212660 5.983276 4.403986 3.774822 2.421720 28 C 7.410487 6.328737 5.211646 4.260025 2.791166 29 C 6.475386 5.552156 4.965891 3.755111 2.422025 30 C 5.109500 4.167719 3.790050 2.476073 1.402545 31 C 8.790750 7.743156 6.615969 5.689932 4.221095 32 H 6.514675 7.739863 9.811237 9.945585 11.281633 33 H 4.616445 5.257306 6.621905 7.222916 8.672258 34 H 3.887277 4.635584 6.317079 6.645947 8.017229 35 H 6.065664 7.176713 9.321361 9.060400 10.116460 36 H 1.084794 2.090525 4.457780 3.863208 4.919794 37 H 4.840420 3.489110 1.082377 2.238943 2.936938 38 H 6.186614 4.832916 2.718305 2.743301 2.167706 39 H 8.145532 6.871703 5.061586 4.652866 3.406707 40 H 6.963840 6.198784 5.911596 4.625133 3.407536 41 H 4.488149 3.783833 4.063209 2.667502 2.150928 42 H 2.686615 3.856020 6.033101 5.849161 7.042726 43 H 2.805759 3.495407 5.182938 5.385030 6.706058 26 27 28 29 30 26 C 0.000000 27 C 1.387075 0.000000 28 C 2.410091 1.401643 0.000000 29 C 2.795888 2.433210 1.402642 0.000000 30 C 2.421283 2.794796 2.409398 1.385971 0.000000 31 C 3.716237 2.449421 1.429929 2.451256 3.716190 32 H 12.412766 13.660372 13.877179 12.882262 11.556314 33 H 9.512118 10.869959 11.438000 10.758810 9.386565 34 H 9.054903 10.334980 10.683013 9.828013 8.475583 35 H 11.408599 12.446418 12.327867 11.148637 9.985024 36 H 6.235897 7.310878 7.306384 6.226922 4.928765 37 H 2.887122 4.216822 5.256109 5.294227 4.305444 38 H 1.084795 2.132093 3.386853 3.880538 3.411401 39 H 2.150193 1.084730 2.159211 3.414816 3.879495 40 H 3.880725 3.414625 2.159964 1.084864 2.150090 41 H 3.400471 3.879337 3.396802 2.147457 1.084612 42 H 8.199112 9.357485 9.507474 8.536290 7.253771 43 H 7.658328 8.923161 9.331760 8.575099 7.252853 31 32 33 34 35 31 C 0.000000 32 H 15.234110 0.000000 33 H 12.859274 4.164484 0.000000 34 H 12.070777 4.971468 3.562126 0.000000 35 H 13.544379 5.554738 7.020634 4.268349 0.000000 36 H 8.624117 6.679642 5.398353 4.515865 5.876622 37 H 6.587225 10.667949 7.245294 7.076692 10.262271 38 H 4.579411 12.409864 9.226243 8.992061 11.706642 39 H 2.671332 14.543808 11.582461 11.167918 13.440631 40 H 2.673537 13.228479 11.398622 10.325580 11.243448 41 H 4.595643 10.813586 8.967182 7.891228 9.074402 42 H 10.832183 4.594897 3.828535 4.515527 6.114377 43 H 10.709685 5.154354 2.772709 4.436504 7.179412 36 37 38 39 40 36 H 0.000000 37 H 5.537534 0.000000 38 H 6.580686 2.230520 0.000000 39 H 8.307647 4.665467 2.456942 0.000000 40 H 6.561252 6.317701 4.965336 4.308524 0.000000 41 H 4.134953 4.787443 4.305200 4.964053 2.482427 42 H 2.683639 7.005245 8.331827 10.266016 8.911346 43 H 3.377177 6.005245 7.565621 9.715595 9.145995 41 42 43 41 H 0.000000 42 H 6.566990 0.000000 43 H 6.793836 1.783787 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367041 0.0579504 0.0550137 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.2297480863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2814.1850517349 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= -0.047433 0.022933 -0.011610 Rot= 0.999998 -0.000396 0.000135 0.001728 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1755 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 3006 2888. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59020086 A.U. after 11 cycles NFock= 11 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 0.000909475 -0.000403923 -0.000805751 2 9 0.000405321 0.000453775 0.000448975 3 9 -0.000105294 0.000125814 0.000402203 4 8 0.000148222 -0.000795618 0.000905618 5 1 -0.000271453 0.000058916 0.000077544 6 7 0.000365955 0.000251716 0.000751378 7 7 0.000300641 -0.000164868 -0.000171117 8 7 -0.000367269 -0.000084752 0.000920908 9 7 0.000257342 -0.000140653 0.000185514 10 7 0.000040434 -0.000790971 0.000122389 11 6 -0.000486704 0.000253410 -0.000527201 12 6 -0.000047386 -0.000306493 -0.000642880 13 6 0.000439493 -0.000178783 -0.000264028 14 6 0.000413094 0.001188519 -0.000975229 15 6 -0.000125794 -0.000861776 0.000064052 16 6 -0.000179196 0.000171230 0.000277017 17 6 -0.000340617 -0.000540558 -0.000181576 18 6 0.000070746 0.000841139 -0.000014013 19 6 -0.000029740 -0.001430495 -0.000072253 20 6 -0.000091681 0.000872625 -0.000433325 21 6 -0.000379347 0.000022118 0.000567173 22 6 -0.000644854 0.000591319 -0.000045833 23 6 -0.000817123 0.000188455 0.000300705 24 6 0.000521385 -0.000073689 -0.000511205 25 6 0.000159757 -0.000265350 -0.000025990 26 6 -0.000118621 0.000168612 0.000209841 27 6 0.000134825 -0.000081627 -0.000569403 28 6 -0.000047196 -0.000668226 0.000551545 29 6 0.000059692 -0.000186573 -0.000192474 30 6 -0.000140405 0.000295876 0.000304419 31 6 -0.000058297 0.001602627 -0.000448680 32 1 0.000045662 0.000033668 -0.000031754 33 1 -0.000024472 -0.000053590 -0.000022816 34 1 0.000071548 -0.000038408 -0.000301553 35 1 0.000055309 0.000039803 0.000018742 36 1 -0.000023420 0.000053218 0.000015223 37 1 -0.000083588 0.000070348 0.000035904 38 1 0.000044183 -0.000091619 -0.000043797 39 1 -0.000011478 -0.000025706 0.000071400 40 1 -0.000029544 0.000077127 0.000063505 41 1 0.000040876 -0.000029446 -0.000040763 42 1 -0.000105559 -0.000043443 0.000068468 43 1 0.000045079 -0.000103749 -0.000040882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602627 RMS 0.000419437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001697506 RMS 0.000286162 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.16D-04 DEPred=-1.85D-04 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 4.0174D-01 3.7159D-01 Trust test= 6.26D-01 RLast= 1.24D-01 DXMaxT set to 3.72D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00250 0.00837 0.01137 0.01165 0.01209 Eigenvalues --- 0.01382 0.01426 0.01550 0.01575 0.01690 Eigenvalues --- 0.01732 0.01791 0.01829 0.01894 0.02030 Eigenvalues --- 0.02062 0.02065 0.02095 0.02124 0.02132 Eigenvalues --- 0.02155 0.02166 0.02166 0.02187 0.02197 Eigenvalues --- 0.02200 0.02205 0.02228 0.02246 0.02268 Eigenvalues --- 0.02303 0.02396 0.02443 0.02508 0.02528 Eigenvalues --- 0.02801 0.03579 0.04552 0.05505 0.06744 Eigenvalues --- 0.07075 0.07825 0.09206 0.11777 0.12695 Eigenvalues --- 0.15985 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16085 Eigenvalues --- 0.16210 0.17176 0.19050 0.22001 0.22032 Eigenvalues --- 0.22957 0.23107 0.23447 0.23545 0.23709 Eigenvalues --- 0.23761 0.23987 0.24532 0.24860 0.24946 Eigenvalues --- 0.24970 0.24996 0.24998 0.24999 0.25810 Eigenvalues --- 0.27099 0.27203 0.27908 0.29326 0.34294 Eigenvalues --- 0.34398 0.34820 0.34891 0.34999 0.35251 Eigenvalues --- 0.35299 0.35313 0.35378 0.35501 0.35531 Eigenvalues --- 0.35731 0.35766 0.35827 0.35953 0.37547 Eigenvalues --- 0.40161 0.40992 0.41541 0.42313 0.42473 Eigenvalues --- 0.43538 0.43698 0.44368 0.45325 0.45476 Eigenvalues --- 0.46189 0.46516 0.46657 0.46737 0.48009 Eigenvalues --- 0.48531 0.48999 0.51377 0.51840 0.51993 Eigenvalues --- 0.53407 0.53880 0.54208 0.55689 0.56767 Eigenvalues --- 0.59487 0.63108 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.30233065D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74363 0.25637 Iteration 1 RMS(Cart)= 0.01069362 RMS(Int)= 0.00013711 Iteration 2 RMS(Cart)= 0.00014388 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35626 0.00021 -0.00059 0.00169 0.00110 3.35736 R2 3.18201 0.00043 -0.00067 0.00197 0.00131 3.18332 R3 2.55314 -0.00075 0.00039 -0.00147 -0.00108 2.55206 R4 2.59788 0.00024 -0.00021 0.00082 0.00060 2.59849 R5 1.82674 0.00025 -0.00051 0.00132 0.00081 1.82755 R6 2.66274 0.00067 -0.00006 0.00098 0.00092 2.66366 R7 2.56892 -0.00003 0.00020 -0.00047 -0.00027 2.56865 R8 2.49641 -0.00028 -0.00006 0.00003 -0.00003 2.49638 R9 2.55338 0.00034 -0.00028 0.00106 0.00078 2.55416 R10 2.49520 -0.00008 -0.00007 0.00008 0.00002 2.49521 R11 2.54315 0.00030 -0.00007 0.00037 0.00030 2.54345 R12 2.72017 -0.00029 0.00017 -0.00070 -0.00053 2.71964 R13 2.53768 -0.00041 -0.00005 -0.00030 -0.00035 2.53733 R14 2.52825 -0.00042 0.00016 -0.00082 -0.00066 2.52759 R15 2.19774 -0.00018 0.00010 -0.00027 -0.00018 2.19757 R16 2.04370 0.00005 -0.00015 0.00042 0.00027 2.04397 R17 2.04000 0.00004 -0.00018 0.00043 0.00026 2.04026 R18 2.92796 0.00010 0.00007 0.00002 0.00009 2.92805 R19 2.05513 -0.00006 -0.00025 0.00049 0.00025 2.05538 R20 2.06436 0.00006 -0.00018 0.00044 0.00026 2.06462 R21 2.95296 -0.00019 0.00184 -0.00406 -0.00222 2.95074 R22 2.78811 -0.00007 -0.00073 0.00162 0.00089 2.78900 R23 2.64027 0.00007 -0.00002 0.00010 0.00007 2.64034 R24 2.63611 0.00031 0.00062 -0.00070 -0.00008 2.63603 R25 2.62353 0.00009 -0.00011 0.00034 0.00023 2.62376 R26 2.04735 0.00004 -0.00014 0.00039 0.00026 2.04760 R27 2.64137 0.00012 0.00018 -0.00022 -0.00003 2.64134 R28 2.61842 -0.00074 0.00029 -0.00136 -0.00107 2.61735 R29 2.06102 -0.00003 -0.00002 0.00002 -0.00000 2.06102 R30 2.58991 -0.00064 0.00013 -0.00092 -0.00079 2.58912 R31 2.61189 -0.00087 -0.00020 -0.00059 -0.00079 2.61110 R32 2.04996 0.00005 -0.00005 0.00003 -0.00001 2.04995 R33 2.65621 -0.00014 0.00019 -0.00051 -0.00032 2.65589 R34 2.04540 -0.00003 -0.00004 0.00004 -0.00000 2.04539 R35 2.77614 -0.00001 0.00008 -0.00018 -0.00011 2.77603 R36 2.64940 -0.00009 0.00014 -0.00039 -0.00025 2.64915 R37 2.65043 0.00021 0.00009 0.00010 0.00019 2.65061 R38 2.62119 -0.00020 -0.00002 -0.00022 -0.00024 2.62095 R39 2.04997 0.00010 -0.00019 0.00054 0.00035 2.05031 R40 2.64872 0.00016 0.00011 -0.00001 0.00010 2.64882 R41 2.04984 0.00007 -0.00012 0.00034 0.00023 2.05007 R42 2.65061 -0.00006 0.00009 -0.00024 -0.00015 2.65045 R43 2.70217 -0.00001 -0.00016 0.00030 0.00014 2.70231 R44 2.61911 -0.00021 -0.00008 -0.00009 -0.00017 2.61893 R45 2.05010 0.00009 -0.00011 0.00036 0.00025 2.05034 R46 2.04962 0.00002 -0.00009 0.00021 0.00011 2.04973 A1 1.55226 -0.00048 -0.00023 -0.00041 -0.00061 1.55166 A2 1.90553 -0.00021 0.00118 -0.00309 -0.00191 1.90362 A3 1.78588 0.00046 -0.00094 0.00316 0.00223 1.78811 A4 1.78369 0.00030 -0.00117 0.00357 0.00241 1.78609 A5 1.91775 -0.00027 0.00075 -0.00217 -0.00142 1.91633 A6 2.11185 -0.00030 -0.00020 -0.00011 -0.00031 2.11154 A7 2.24592 0.00058 -0.00046 0.00219 0.00173 2.24765 A8 1.95571 -0.00029 -0.00055 0.00035 -0.00019 1.95552 A9 2.01221 -0.00037 0.00126 -0.00400 -0.00274 2.00948 A10 2.15027 0.00020 -0.00058 0.00190 0.00133 2.15160 A11 2.12068 0.00017 -0.00070 0.00209 0.00139 2.12207 A12 1.92514 -0.00012 0.00009 -0.00056 -0.00047 1.92467 A13 2.21983 0.00002 0.00001 0.00007 0.00009 2.21992 A14 2.13822 0.00011 -0.00011 0.00049 0.00038 2.13860 A15 1.93015 -0.00009 -0.00009 -0.00012 -0.00020 1.92994 A16 1.88053 0.00003 0.00001 -0.00032 -0.00031 1.88022 A17 1.91638 0.00004 -0.00011 0.00084 0.00073 1.91711 A18 1.93061 -0.00011 0.00045 -0.00191 -0.00146 1.92915 A19 1.88956 0.00010 0.00014 0.00043 0.00057 1.89013 A20 1.91680 0.00002 -0.00041 0.00110 0.00069 1.91749 A21 1.82858 -0.00000 -0.00049 0.00121 0.00073 1.82930 A22 1.95563 0.00036 0.00104 -0.00149 -0.00045 1.95518 A23 1.96584 -0.00058 -0.00132 -0.00117 -0.00249 1.96335 A24 1.90572 0.00003 0.00079 -0.00059 0.00020 1.90592 A25 1.94017 0.00032 -0.00036 0.00173 0.00137 1.94154 A26 1.86842 -0.00010 0.00038 0.00034 0.00071 1.86913 A27 2.08333 0.00064 -0.00089 0.00212 0.00123 2.08456 A28 2.12868 -0.00046 0.00139 -0.00284 -0.00145 2.12722 A29 2.06684 -0.00018 -0.00038 0.00040 0.00002 2.06686 A30 2.07228 -0.00006 0.00033 -0.00062 -0.00029 2.07199 A31 2.13343 0.00023 -0.00027 0.00087 0.00060 2.13403 A32 2.07608 -0.00018 0.00003 -0.00059 -0.00055 2.07553 A33 2.06555 0.00006 -0.00019 0.00044 0.00024 2.06580 A34 2.09106 -0.00017 0.00037 -0.00113 -0.00076 2.09030 A35 2.12560 0.00011 -0.00018 0.00082 0.00063 2.12623 A36 2.07860 -0.00038 0.00033 -0.00158 -0.00125 2.07735 A37 2.06111 0.00025 -0.00025 0.00119 0.00094 2.06205 A38 2.14254 0.00013 -0.00006 0.00038 0.00032 2.14286 A39 2.07572 0.00069 -0.00049 0.00220 0.00171 2.07743 A40 2.04884 0.00006 0.00074 -0.00097 -0.00023 2.04861 A41 2.08992 0.00014 -0.00117 0.00222 0.00105 2.09098 A42 2.14327 -0.00019 0.00038 -0.00107 -0.00069 2.14258 A43 2.22509 -0.00148 -0.00142 -0.00064 -0.00206 2.22303 A44 2.04511 0.00076 0.00092 0.00013 0.00105 2.04616 A45 2.01298 0.00073 0.00050 0.00051 0.00101 2.01399 A46 1.96761 0.00049 0.00062 -0.00027 0.00037 1.96798 A47 2.19660 -0.00103 -0.00095 -0.00014 -0.00110 2.19551 A48 2.11757 0.00053 0.00022 0.00045 0.00067 2.11824 A49 1.95113 0.00002 0.00029 -0.00050 -0.00018 1.95095 A50 2.10103 0.00008 -0.00051 0.00132 0.00082 2.10185 A51 2.23080 -0.00009 0.00028 -0.00087 -0.00058 2.23022 A52 1.99789 0.00027 -0.00014 0.00081 0.00068 1.99857 A53 2.09962 -0.00021 0.00012 -0.00067 -0.00055 2.09907 A54 2.18560 -0.00006 -0.00001 -0.00012 -0.00013 2.18547 A55 2.12036 0.00008 -0.00026 0.00065 0.00039 2.12075 A56 2.07911 -0.00003 0.00006 -0.00016 -0.00010 2.07901 A57 2.08371 -0.00005 0.00020 -0.00049 -0.00029 2.08343 A58 2.10346 -0.00003 -0.00014 0.00019 0.00006 2.10352 A59 2.10799 -0.00002 0.00024 -0.00054 -0.00031 2.10769 A60 2.07166 0.00005 -0.00009 0.00034 0.00025 2.07191 A61 2.08722 0.00012 -0.00020 0.00065 0.00046 2.08767 A62 2.10136 -0.00003 -0.00019 0.00031 0.00013 2.10149 A63 2.09460 -0.00009 0.00038 -0.00097 -0.00059 2.09402 A64 2.10101 -0.00012 0.00042 -0.00109 -0.00067 2.10035 A65 2.09040 0.00039 -0.00005 0.00090 0.00085 2.09125 A66 2.09177 -0.00027 -0.00037 0.00019 -0.00018 2.09159 A67 2.08635 0.00004 -0.00032 0.00072 0.00040 2.08675 A68 2.09418 -0.00007 0.00040 -0.00101 -0.00061 2.09357 A69 2.10265 0.00003 -0.00008 0.00029 0.00021 2.10286 A70 2.10460 0.00004 0.00003 0.00001 0.00004 2.10465 A71 2.07994 -0.00008 0.00032 -0.00086 -0.00054 2.07940 A72 2.09864 0.00004 -0.00035 0.00085 0.00050 2.09914 A73 3.16117 -0.00170 -0.00710 -0.03629 -0.04339 3.11779 A74 3.14409 -0.00017 -0.00121 -0.00250 -0.00371 3.14038 D1 -0.01644 0.00040 0.00623 -0.00115 0.00508 -0.01136 D2 3.06846 0.00027 0.00440 -0.00043 0.00397 3.07243 D3 0.01034 -0.00042 -0.00666 0.00170 -0.00497 0.00537 D4 3.13098 -0.00013 -0.00156 -0.00059 -0.00214 3.12885 D5 -2.88892 -0.00010 -0.00418 0.00732 0.00314 -2.88578 D6 -0.82483 0.00012 -0.00300 0.00658 0.00358 -0.82125 D7 1.28309 -0.00017 -0.00271 0.00509 0.00239 1.28548 D8 -0.00006 0.00026 0.00197 0.00092 0.00289 0.00283 D9 3.13640 -0.00002 0.00015 -0.00094 -0.00078 3.13562 D10 -0.00844 -0.00018 -0.00133 -0.00053 -0.00187 -0.01030 D11 3.13220 -0.00009 0.00040 -0.00236 -0.00196 3.13023 D12 -0.01305 0.00010 0.00078 0.00050 0.00128 -0.01177 D13 -3.03290 0.00002 0.00014 0.00105 0.00120 -3.03171 D14 0.00815 -0.00023 -0.00174 -0.00089 -0.00262 0.00553 D15 -3.12841 0.00005 0.00005 0.00093 0.00098 -3.12742 D16 0.01422 0.00005 0.00040 -0.00000 0.00040 0.01462 D17 -3.12646 -0.00003 -0.00124 0.00172 0.00049 -3.12598 D18 3.02207 0.00005 0.00113 -0.00085 0.00028 3.02235 D19 -0.11861 -0.00003 -0.00050 0.00087 0.00036 -0.11825 D20 1.75710 -0.00011 0.00070 -0.00319 -0.00249 1.75461 D21 -0.35486 0.00006 0.00020 -0.00059 -0.00039 -0.35525 D22 -2.44197 -0.00001 0.00075 -0.00221 -0.00146 -2.44343 D23 -1.23767 -0.00013 -0.00016 -0.00215 -0.00231 -1.23998 D24 2.93355 0.00004 -0.00067 0.00046 -0.00021 2.93334 D25 0.84644 -0.00003 -0.00011 -0.00116 -0.00127 0.84517 D26 0.01804 -0.00026 -0.00395 0.00025 -0.00370 0.01433 D27 -3.06977 -0.00009 -0.00216 -0.00042 -0.00259 -3.07236 D28 -0.01023 -0.00005 -0.00122 0.00108 -0.00014 -0.01037 D29 -3.13968 0.00004 0.00120 -0.00080 0.00040 -3.13928 D30 1.19447 0.00045 0.00929 0.00051 0.00980 1.20427 D31 -0.90320 0.00001 0.00795 0.00188 0.00983 -0.89337 D32 -2.96067 -0.00007 0.00721 0.00080 0.00801 -2.95267 D33 -3.00675 0.00037 0.00954 -0.00119 0.00835 -2.99840 D34 1.17877 -0.00007 0.00819 0.00019 0.00838 1.18715 D35 -0.87871 -0.00016 0.00745 -0.00089 0.00656 -0.87215 D36 -0.90575 0.00039 0.00939 -0.00071 0.00868 -0.89707 D37 -3.00342 -0.00005 0.00804 0.00066 0.00870 -2.99471 D38 1.22230 -0.00014 0.00730 -0.00042 0.00688 1.22918 D39 -0.06658 -0.00044 -0.00152 -0.00255 -0.00406 -0.07064 D40 -3.10665 -0.00047 -0.00285 0.00113 -0.00173 -3.10838 D41 1.95115 -0.00022 -0.00102 -0.00229 -0.00331 1.94783 D42 -1.08893 -0.00024 -0.00236 0.00138 -0.00098 -1.08991 D43 -2.23001 0.00012 -0.00079 -0.00035 -0.00114 -2.23114 D44 1.01310 0.00010 -0.00212 0.00332 0.00120 1.01430 D45 0.13702 -0.00014 -0.00241 0.00192 -0.00049 0.13653 D46 -3.00910 -0.00012 -0.00241 0.00215 -0.00026 -3.00936 D47 -1.90908 0.00002 -0.00070 -0.00001 -0.00071 -1.90978 D48 1.22799 0.00004 -0.00071 0.00023 -0.00048 1.22751 D49 2.29418 -0.00013 -0.00169 -0.00048 -0.00217 2.29201 D50 -0.85194 -0.00011 -0.00169 -0.00025 -0.00194 -0.85388 D51 -3.06985 0.00006 -0.00150 0.00426 0.00277 -3.06708 D52 0.01449 -0.00010 0.00045 -0.00265 -0.00220 0.01229 D53 -0.02617 0.00006 -0.00011 0.00053 0.00042 -0.02575 D54 3.05817 -0.00010 0.00184 -0.00638 -0.00454 3.05362 D55 0.02526 -0.00025 0.00234 -0.00854 -0.00620 0.01906 D56 3.11518 -0.00002 0.00126 -0.00446 -0.00320 3.11198 D57 -3.01574 -0.00032 0.00105 -0.00500 -0.00395 -3.01969 D58 0.07418 -0.00009 -0.00004 -0.00092 -0.00095 0.07322 D59 3.13739 -0.00008 0.00016 -0.00214 -0.00198 3.13541 D60 -0.05165 0.00001 -0.00006 0.00087 0.00081 -0.05083 D61 0.05114 0.00007 -0.00171 0.00449 0.00277 0.05392 D62 -3.13790 0.00015 -0.00193 0.00750 0.00557 -3.13233 D63 -3.10537 0.00002 0.00019 0.00101 0.00120 -3.10417 D64 0.08121 0.00004 -0.00020 0.00126 0.00106 0.08227 D65 0.08434 -0.00007 0.00043 -0.00209 -0.00166 0.08268 D66 -3.01226 -0.00005 0.00003 -0.00184 -0.00181 -3.01406 D67 -0.03691 0.00005 -0.00058 0.00175 0.00117 -0.03574 D68 3.05748 0.00003 -0.00017 0.00150 0.00133 3.05882 D69 3.04675 0.00026 -0.00067 0.00384 0.00317 3.04992 D70 -0.04200 0.00003 0.00038 -0.00024 0.00014 -0.04186 D71 0.07321 -0.00003 0.00134 -0.00355 -0.00221 0.07100 D72 -3.12960 -0.00017 -0.00063 -0.00279 -0.00342 -3.13302 D73 -3.06392 -0.00005 0.00134 -0.00379 -0.00244 -3.06637 D74 0.01645 -0.00019 -0.00063 -0.00302 -0.00365 0.01280 D75 -0.00256 0.00037 0.00610 -0.00200 0.00410 0.00154 D76 3.12619 0.00026 0.00354 -0.00001 0.00353 3.12972 D77 -3.12128 0.00005 0.00052 0.00047 0.00099 -3.12029 D78 0.00748 -0.00005 -0.00204 0.00245 0.00042 0.00789 D79 -2.97346 -0.00007 -0.00127 0.00020 -0.00107 -2.97453 D80 0.16515 -0.00006 -0.00102 0.00006 -0.00097 0.16419 D81 0.18167 0.00003 0.00143 -0.00190 -0.00047 0.18120 D82 -2.96291 0.00005 0.00168 -0.00204 -0.00037 -2.96328 D83 -3.13988 0.00001 0.00000 0.00026 0.00026 -3.13962 D84 0.01448 0.00002 -0.00016 0.00074 0.00058 0.01505 D85 0.00471 -0.00000 -0.00024 0.00040 0.00016 0.00486 D86 -3.12412 0.00000 -0.00041 0.00088 0.00047 -3.12365 D87 3.13996 -0.00001 -0.00006 -0.00022 -0.00028 3.13968 D88 0.00129 -0.00002 0.00011 -0.00074 -0.00063 0.00066 D89 -0.00456 -0.00000 0.00018 -0.00035 -0.00017 -0.00473 D90 3.13996 -0.00001 0.00035 -0.00088 -0.00052 3.13944 D91 -0.00166 0.00000 0.00014 -0.00019 -0.00005 -0.00171 D92 -3.13887 0.00000 0.00001 0.00004 0.00004 -3.13883 D93 3.12744 -0.00000 0.00030 -0.00067 -0.00037 3.12707 D94 -0.00978 -0.00000 0.00017 -0.00044 -0.00027 -0.01005 D95 -0.00160 -0.00000 0.00003 -0.00006 -0.00003 -0.00163 D96 -3.14136 0.00000 -0.00007 0.00016 0.00009 -3.14127 D97 3.13563 0.00000 0.00016 -0.00029 -0.00013 3.13551 D98 -0.00412 0.00000 0.00006 -0.00006 -0.00000 -0.00413 D99 0.00175 -0.00000 -0.00010 0.00011 0.00001 0.00176 D100 3.14137 0.00000 -0.00013 0.00029 0.00016 3.14153 D101 3.14151 -0.00000 0.00001 -0.00012 -0.00011 3.14140 D102 -0.00205 0.00000 -0.00003 0.00007 0.00004 -0.00201 D103 0.00136 0.00000 -0.00001 0.00010 0.00009 0.00145 D104 3.13999 0.00001 -0.00019 0.00063 0.00044 3.14043 D105 -3.13826 -0.00000 0.00002 -0.00008 -0.00006 -3.13832 D106 0.00037 0.00001 -0.00015 0.00045 0.00030 0.00067 Item Value Threshold Converged? Maximum Force 0.001698 0.000002 NO RMS Force 0.000286 0.000001 NO Maximum Displacement 0.075302 0.000006 NO RMS Displacement 0.010693 0.000004 NO Predicted change in Energy=-6.531335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179579 5.331594 7.762650 2 9 0 -0.107207 7.423985 1.279781 3 9 0 2.994038 10.128380 4.850823 4 8 0 2.675895 5.903656 5.068527 5 1 0 1.726312 5.729387 5.011952 6 7 0 4.855136 6.187531 1.562119 7 7 0 4.826619 8.201815 2.590519 8 7 0 4.678470 7.205172 3.491401 9 7 0 1.863541 7.714278 8.776429 10 7 0 -0.063209 9.133806 15.992738 11 6 0 4.932244 7.540197 1.452720 12 6 0 4.687047 6.015961 2.861129 13 6 0 4.391975 7.491388 4.872422 14 6 0 2.883788 7.294238 5.167936 15 6 0 2.046309 8.088149 4.116033 16 6 0 1.286462 7.389496 3.174380 17 6 0 0.619231 8.106975 2.190623 18 6 0 0.639911 9.504114 2.155333 19 6 0 1.425420 10.187815 3.068498 20 6 0 2.126070 9.476499 4.006744 21 6 0 2.525589 7.825027 6.497658 22 6 0 2.178742 7.102767 7.623370 23 6 0 1.769678 5.491610 9.388704 24 6 0 1.641448 6.839938 9.763962 25 6 0 1.279626 7.315037 11.106110 26 6 0 1.234372 6.444506 12.204002 27 6 0 0.887840 6.914688 13.461966 28 6 0 0.582938 8.271912 13.634384 29 6 0 0.628934 9.152516 12.543698 30 6 0 0.976285 8.671939 11.291078 31 6 0 0.225486 8.761475 14.929552 32 1 0 5.077768 8.052126 0.511097 33 1 0 4.568519 5.079868 3.385858 34 1 0 1.246094 6.306940 3.151740 35 1 0 -0.000795 10.010046 1.432120 36 1 0 2.534948 8.902736 6.621020 37 1 0 1.620849 4.614616 10.005361 38 1 0 1.480841 5.394077 12.089838 39 1 0 0.855904 6.239853 14.310773 40 1 0 0.391658 10.201872 12.684300 41 1 0 1.014430 9.342556 10.439415 42 1 0 4.687254 8.520220 5.065606 43 1 0 4.958962 6.815237 5.516633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.185756 0.000000 3 F 5.670206 5.448286 0.000000 4 O 2.798550 4.940816 4.242276 0.000000 5 H 2.816031 4.490274 4.580855 0.967098 0.000000 6 N 6.807189 5.121853 5.459812 4.138185 4.679828 7 N 6.480426 5.163884 3.489839 4.005955 4.646304 8 N 5.291343 5.276537 3.637373 2.862093 3.633903 9 N 2.608603 7.756794 4.745133 4.205568 4.257923 10 N 9.339233 14.812041 11.596474 11.716439 11.634867 11 C 7.229821 5.043757 4.690676 4.565462 5.121051 12 C 5.548032 5.240998 4.872079 2.988302 3.670710 13 C 4.232354 5.757973 2.984698 2.346120 3.198418 14 C 3.328727 4.907202 2.853958 1.409546 1.952650 15 C 4.573201 3.622578 2.366570 2.464880 2.543389 16 C 5.107332 2.352235 3.637000 2.779575 2.515174 17 C 6.417547 1.350490 4.099080 4.167351 3.852071 18 C 7.156990 2.377334 3.632808 5.059173 4.856862 19 C 6.796080 3.631420 2.375033 4.890585 4.872898 20 C 5.593740 4.078808 1.375059 3.767612 3.900141 21 C 2.817292 5.858216 2.870008 2.399306 2.690329 22 C 1.776641 6.750546 4.184024 2.865702 2.985024 23 C 1.684540 8.544671 6.602352 4.433388 4.383420 24 C 2.563188 8.682179 6.064840 4.898348 4.880791 25 C 3.990324 9.924310 7.069846 6.355625 6.312890 26 C 4.675211 11.049789 8.410505 7.299692 7.244238 27 C 6.054500 12.233361 9.429510 8.641130 8.573838 28 C 6.758106 12.402883 9.295742 9.130335 9.061902 29 C 6.313665 11.419525 8.107179 8.403768 8.345613 30 C 5.005559 10.146794 6.904305 7.019416 6.974853 31 C 8.182117 13.719177 10.541067 10.555162 10.478780 32 H 8.269571 5.279148 5.242708 5.581674 6.073308 33 H 4.992665 5.638515 5.487493 2.663086 3.338292 34 H 4.804496 2.565822 4.532725 2.425087 2.006132 35 H 8.168081 2.592729 4.546489 6.103324 5.841416 36 H 3.765987 6.139750 2.201491 3.380027 3.648718 37 H 2.419915 9.328155 7.671799 5.210285 5.117418 38 H 4.383685 11.113045 8.781044 7.140492 7.090075 39 H 6.742030 13.120080 10.449063 9.425736 9.353409 40 H 7.151147 11.748556 8.254764 9.038384 8.980498 41 H 4.960892 9.425385 5.980696 6.590366 6.558896 42 H 4.871326 6.206534 2.345056 3.300300 4.069252 43 H 3.869206 6.632312 3.909110 2.498834 3.447289 6 7 8 9 10 6 N 0.000000 7 N 2.261805 0.000000 8 N 2.188364 1.351604 0.000000 9 N 7.957818 6.876263 6.009536 0.000000 10 N 15.527828 14.296800 13.508759 7.602799 0.000000 11 C 1.359271 1.320410 2.081554 7.942541 15.456594 12 C 1.321029 2.206960 1.345935 6.771059 14.308217 13 C 3.587850 2.429136 1.439172 4.656600 12.091635 14 C 4.255929 3.352815 2.457557 3.773401 11.368604 15 C 4.245508 3.173364 2.845713 4.678939 12.107832 16 C 4.096284 3.678786 3.411773 5.641051 13.006712 17 C 4.692779 4.227414 4.356913 6.713818 13.857074 18 C 5.396272 4.406120 4.835304 6.967043 13.860205 19 C 5.480365 3.967469 4.433659 6.236250 13.052316 20 C 4.923546 3.305068 3.455322 5.091585 12.189112 21 C 5.698046 4.549994 3.749226 2.375577 9.928310 22 C 6.688760 5.792128 4.830351 1.342699 8.899314 23 C 8.441551 7.931293 6.795258 2.307368 7.761337 24 C 8.833100 7.966072 6.978676 1.337542 6.853127 25 C 10.253942 9.267299 8.339545 2.434701 5.384260 26 C 11.243916 10.412081 9.399459 3.708967 4.823959 27 C 12.564814 11.634390 10.670774 4.852380 3.497683 28 C 12.974433 11.831344 10.990515 5.054763 2.592721 29 C 12.134538 10.843900 10.106184 4.217239 3.517853 30 C 10.764312 9.526060 8.757427 2.833337 4.837301 31 C 14.378704 13.180872 12.372649 6.452966 1.162902 32 H 2.151958 2.099876 3.123937 8.874745 16.348727 33 H 2.152926 3.231986 2.130762 6.581434 14.029282 34 H 3.945421 4.089704 3.564182 5.830863 13.213504 35 H 6.181309 5.283513 5.831250 7.917397 14.587094 36 H 6.192584 4.689135 4.155830 2.551275 9.727945 37 H 9.177310 8.838825 7.647986 3.343214 7.688162 38 H 11.083696 10.455366 9.350830 4.063062 5.621591 39 H 13.361316 12.529175 11.515323 5.815344 3.471130 40 H 12.638848 11.205066 10.576689 4.860660 3.506199 41 H 10.174064 8.799956 8.140546 2.477458 5.660767 42 H 4.212368 2.499371 2.051231 4.732135 11.930868 43 H 4.005369 3.240718 2.081415 4.584340 11.846803 11 12 13 14 15 11 C 0.000000 12 C 2.089745 0.000000 13 C 3.462461 2.511823 0.000000 14 C 4.249647 3.194855 1.549460 0.000000 15 C 3.965112 3.583608 2.535823 1.561462 0.000000 16 C 4.034668 3.680856 3.540895 2.556323 1.397209 17 C 4.412236 4.622667 4.669539 3.827943 2.396687 18 C 4.772291 5.389311 5.050903 4.358246 2.797723 19 C 4.681713 5.299583 4.396056 3.860992 2.427227 20 C 4.259920 4.454926 3.134388 2.585491 1.394927 21 C 5.596831 4.600974 2.497219 1.475874 2.443579 22 C 6.771266 5.491055 3.552061 2.561817 3.645535 23 C 8.785122 7.169046 5.592169 4.722879 5.883842 24 C 8.966407 7.589711 5.649509 4.782599 5.798366 25 C 10.323772 9.015422 6.969698 6.151072 7.074368 26 C 11.422122 9.969649 8.050993 7.276596 8.293133 27 C 12.687413 11.296877 9.294719 8.539250 9.490285 28 C 12.955494 11.747172 9.585925 8.827826 9.631938 29 C 12.005326 10.957117 8.704499 7.933438 8.612048 30 C 10.664134 9.585824 7.366124 6.559688 7.277846 31 C 14.327250 13.156376 10.959864 10.222940 10.986399 32 H 1.081620 3.133892 4.450381 5.203277 4.710266 33 H 3.150006 1.079657 2.838392 3.304172 3.993051 34 H 4.242086 3.465441 3.776272 2.778820 2.177822 35 H 5.516833 6.322234 6.121743 5.445434 3.884290 36 H 5.857890 5.205938 2.915141 2.195543 2.679045 37 H 9.626631 7.899708 6.504000 5.672396 6.850593 38 H 11.387111 9.789565 8.060056 7.313796 8.435600 39 H 13.551272 12.075684 10.156407 9.424198 10.429093 40 H 12.403621 11.509427 9.185569 8.435684 8.978913 41 H 9.967871 9.054544 6.769493 5.956391 6.528665 42 H 3.751455 3.336321 1.087661 2.183116 2.839536 43 H 4.128156 2.786482 1.092548 2.158097 3.473548 16 17 18 19 20 16 C 0.000000 17 C 1.388435 0.000000 18 C 2.434768 1.397737 0.000000 19 C 2.803767 2.398020 1.385042 0.000000 20 C 2.398615 2.728453 2.374269 1.370105 0.000000 21 C 3.573416 4.718500 5.023037 4.307236 3.015233 22 C 4.546635 5.740666 6.167163 5.552646 4.326357 23 C 6.515619 7.744419 8.348546 7.881488 6.706105 24 C 6.621980 7.746339 8.123555 7.488938 6.350738 25 C 7.932083 8.974920 9.236759 8.536822 7.469230 26 C 9.079086 10.169069 10.520948 9.874528 8.785394 27 C 10.306249 11.337410 11.602006 10.909928 9.874072 28 C 10.520708 11.445007 11.545137 10.771185 9.824650 29 C 9.556396 10.405739 10.394319 9.564813 8.673290 30 C 8.223239 9.124963 9.179734 8.373198 7.418278 31 C 11.882427 12.761807 12.802497 12.006619 11.109960 32 H 4.680401 4.764701 4.950390 4.943795 4.791754 33 H 4.018831 5.117503 6.043352 6.005906 5.067684 34 H 1.083545 2.134673 3.403264 3.885907 3.398749 35 H 3.399968 2.140429 1.090646 2.177940 3.381851 36 H 3.965847 4.891996 4.888270 3.937372 2.707550 37 H 7.380655 8.618001 9.300127 8.900495 7.737995 38 H 9.138100 10.300322 10.783968 10.216045 9.078486 39 H 11.203853 12.265406 12.587961 11.928936 10.874843 40 H 9.957344 10.703160 10.554982 9.671221 8.878869 41 H 7.527893 8.350174 8.294117 7.430598 6.529390 42 H 4.052241 4.998511 5.081212 4.172394 2.931778 43 H 4.393538 5.618202 6.097754 5.463842 4.169815 21 22 23 24 25 21 C 0.000000 22 C 1.381734 0.000000 23 C 3.791356 2.424781 0.000000 24 C 3.524322 2.222588 1.405436 0.000000 25 C 4.801078 3.603186 2.552357 1.469012 0.000000 26 C 6.011276 4.723064 3.020011 2.505169 1.401870 27 C 7.211971 5.982558 4.403891 3.774751 2.421534 28 C 7.409889 6.328174 5.211932 4.260418 2.791622 29 C 6.474112 5.550946 4.965634 3.755015 2.422063 30 C 5.108276 4.166568 3.789854 2.476036 1.402644 31 C 8.790009 7.742533 6.616461 5.690393 4.221623 32 H 6.511843 7.738866 9.813847 9.944506 11.279339 33 H 4.625230 5.268744 6.636053 7.235040 8.684186 34 H 3.890612 4.636663 6.311784 6.645440 8.018066 35 H 6.067668 7.178734 9.319767 9.064554 10.123668 36 H 1.084787 2.090807 4.458867 3.864138 4.920636 37 H 4.840379 3.489416 1.082375 2.238472 2.936045 38 H 6.186558 4.832807 2.718284 2.743357 2.167555 39 H 8.145268 6.871381 5.061780 4.653028 3.406673 40 H 6.962585 6.197671 5.911553 4.625251 3.407782 41 H 4.485972 3.781849 4.062533 2.666924 2.150731 42 H 2.684560 3.852786 6.031078 5.845925 7.039325 43 H 2.811297 3.500091 5.188107 5.389463 6.710408 26 27 28 29 30 26 C 0.000000 27 C 1.386949 0.000000 28 C 2.410347 1.401695 0.000000 29 C 2.795580 2.432719 1.402560 0.000000 30 C 2.421053 2.794370 2.409528 1.385880 0.000000 31 C 3.716829 2.450131 1.430001 2.451119 3.716209 32 H 12.412903 13.659219 13.873444 12.875809 11.550512 33 H 9.525672 10.883102 11.450165 10.769068 9.396788 34 H 9.053315 10.334334 10.685818 9.832958 8.480262 35 H 11.413683 12.453437 12.339251 11.162396 9.997214 36 H 6.237314 7.311897 7.307226 6.226828 4.928706 37 H 2.886501 4.216130 5.255748 5.293354 4.304696 38 H 1.084979 2.132285 3.387298 3.880412 3.411301 39 H 2.150257 1.084849 2.158999 3.414334 3.879187 40 H 3.880548 3.414167 2.159628 1.084996 2.150244 41 H 3.400123 3.878966 3.397101 2.147727 1.084672 42 H 8.196809 9.354792 9.504264 8.531801 7.249194 43 H 7.663610 8.928171 9.336454 8.578558 7.256258 31 32 33 34 35 31 C 0.000000 32 H 15.229565 0.000000 33 H 12.871404 4.166281 0.000000 34 H 12.074073 4.969950 3.549511 0.000000 35 H 13.556947 5.520284 7.000169 4.269053 0.000000 36 H 8.624690 6.672378 5.405183 4.520532 5.880546 37 H 6.587195 10.672760 7.261063 7.069407 10.258697 38 H 4.580312 12.412508 9.240766 8.987659 11.708517 39 H 2.671871 14.544398 11.596674 11.166054 13.446486 40 H 2.672736 13.219981 11.407984 10.332969 11.260656 41 H 4.595805 10.804972 8.975228 7.898027 9.088871 42 H 10.828805 4.595123 3.830362 4.516976 6.115521 43 H 10.714322 5.157460 2.775636 4.431306 7.175600 36 37 38 39 40 36 H 0.000000 37 H 5.538711 0.000000 38 H 6.582537 2.229845 0.000000 39 H 8.309178 4.665095 2.457322 0.000000 40 H 6.560854 6.317045 4.965339 4.307962 0.000000 41 H 4.133467 4.786394 4.304871 4.963800 2.483098 42 H 2.682919 7.004125 8.330288 10.264133 8.906435 43 H 3.384253 6.011191 7.571265 9.721268 9.149044 41 42 43 41 H 0.000000 42 H 6.560769 0.000000 43 H 6.795620 1.784438 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3385799 0.0578809 0.0550090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0499267895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0051815493 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.010965 -0.004667 0.001281 Rot= 1.000000 0.000013 -0.000037 -0.000413 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2308 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3371 2607. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59022482 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000401753 -0.000292900 -0.000263923 2 9 0.000113589 0.000129847 0.000233814 3 9 -0.000113712 0.000106941 0.000014672 4 8 -0.000091589 -0.000650147 0.000455915 5 1 0.000109587 0.000009996 0.000010255 6 7 0.000024202 -0.000492974 0.000209238 7 7 0.000092930 0.000611196 0.000171163 8 7 -0.000003979 0.000059079 -0.000281400 9 7 0.000059270 0.000022227 -0.000091381 10 7 -0.000082678 0.000907957 -0.000292704 11 6 -0.000185485 -0.000311934 0.000830310 12 6 0.000006187 -0.000045891 -0.000725324 13 6 0.000236079 0.000035424 -0.000118367 14 6 0.000220309 0.000755553 -0.000439364 15 6 -0.000188006 -0.000482585 -0.000091893 16 6 -0.000021617 0.000181182 0.000056005 17 6 -0.000092407 -0.000405990 -0.000212067 18 6 0.000054905 0.000596417 0.000001862 19 6 0.000106400 -0.000742295 0.000081746 20 6 -0.000257318 0.000711058 -0.000020728 21 6 -0.000079956 0.000013067 0.000198069 22 6 -0.000265691 0.000289850 0.000071091 23 6 -0.000384667 0.000136486 0.000077636 24 6 0.000321091 -0.000163277 -0.000158524 25 6 0.000057405 -0.000032101 0.000003156 26 6 -0.000075127 0.000063529 0.000161164 27 6 0.000040325 -0.000210380 0.000098508 28 6 -0.000136130 0.001211366 -0.000337573 29 6 0.000099886 -0.000196950 -0.000268799 30 6 -0.000083446 0.000265434 0.000085406 31 6 0.000186481 -0.001979704 0.000619553 32 1 -0.000021380 -0.000023218 0.000113272 33 1 0.000020794 0.000006420 -0.000068502 34 1 0.000000168 0.000032270 -0.000146140 35 1 0.000026297 -0.000013970 0.000035500 36 1 -0.000014230 0.000006918 0.000014560 37 1 -0.000040932 0.000037139 -0.000012055 38 1 -0.000015476 0.000021189 0.000040386 39 1 0.000000288 -0.000002487 0.000000708 40 1 0.000003084 0.000012605 -0.000018824 41 1 0.000006328 -0.000033050 0.000008095 42 1 -0.000008369 -0.000125663 0.000053556 43 1 -0.000025161 -0.000017633 -0.000098069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979704 RMS 0.000328311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103527 RMS 0.000218156 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.40D-05 DEPred=-6.53D-05 R= 3.67D-01 Trust test= 3.67D-01 RLast= 5.53D-02 DXMaxT set to 3.72D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00254 0.00876 0.01143 0.01159 0.01206 Eigenvalues --- 0.01293 0.01428 0.01574 0.01683 0.01706 Eigenvalues --- 0.01779 0.01794 0.01826 0.02015 0.02021 Eigenvalues --- 0.02062 0.02064 0.02107 0.02122 0.02126 Eigenvalues --- 0.02132 0.02166 0.02166 0.02180 0.02188 Eigenvalues --- 0.02197 0.02200 0.02241 0.02259 0.02266 Eigenvalues --- 0.02336 0.02442 0.02489 0.02516 0.02621 Eigenvalues --- 0.03007 0.04485 0.05487 0.06697 0.06784 Eigenvalues --- 0.07107 0.07872 0.09185 0.12071 0.12749 Eigenvalues --- 0.15491 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16017 0.16040 Eigenvalues --- 0.16192 0.17149 0.19036 0.21439 0.22053 Eigenvalues --- 0.22135 0.22995 0.23406 0.23468 0.23620 Eigenvalues --- 0.23731 0.23981 0.24336 0.24873 0.24943 Eigenvalues --- 0.24965 0.24996 0.24998 0.25494 0.25804 Eigenvalues --- 0.26980 0.27530 0.27924 0.30510 0.33987 Eigenvalues --- 0.34358 0.34416 0.34890 0.35015 0.35221 Eigenvalues --- 0.35279 0.35307 0.35354 0.35379 0.35532 Eigenvalues --- 0.35731 0.35778 0.35863 0.35950 0.37216 Eigenvalues --- 0.40174 0.40986 0.41543 0.42306 0.42649 Eigenvalues --- 0.43406 0.43621 0.44261 0.45319 0.45432 Eigenvalues --- 0.45855 0.46517 0.46612 0.46670 0.47974 Eigenvalues --- 0.48461 0.49508 0.51097 0.51697 0.52188 Eigenvalues --- 0.53322 0.53885 0.54230 0.55752 0.56489 Eigenvalues --- 0.59594 0.63996 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.91158508D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.69901 0.19851 0.10248 Iteration 1 RMS(Cart)= 0.00738616 RMS(Int)= 0.00005472 Iteration 2 RMS(Cart)= 0.00005963 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35736 0.00018 -0.00057 0.00148 0.00091 3.35828 R2 3.18332 0.00014 -0.00066 0.00147 0.00081 3.18413 R3 2.55206 -0.00028 0.00048 -0.00123 -0.00075 2.55131 R4 2.59849 -0.00001 -0.00027 0.00084 0.00057 2.59906 R5 1.82755 -0.00011 -0.00045 0.00089 0.00044 1.82799 R6 2.66366 0.00060 -0.00030 0.00127 0.00097 2.66463 R7 2.56865 0.00013 0.00016 -0.00026 -0.00010 2.56855 R8 2.49638 -0.00075 -0.00002 -0.00039 -0.00041 2.49598 R9 2.55416 -0.00034 -0.00035 0.00059 0.00024 2.55441 R10 2.49521 -0.00013 -0.00003 -0.00002 -0.00005 2.49516 R11 2.54345 0.00035 -0.00012 0.00050 0.00038 2.54383 R12 2.71964 -0.00021 0.00023 -0.00072 -0.00049 2.71915 R13 2.53733 -0.00020 0.00009 -0.00033 -0.00024 2.53709 R14 2.52759 -0.00005 0.00026 -0.00077 -0.00051 2.52708 R15 2.19757 0.00004 0.00009 -0.00018 -0.00009 2.19747 R16 2.04397 -0.00011 -0.00014 0.00020 0.00005 2.04402 R17 2.04026 -0.00004 -0.00015 0.00027 0.00012 2.04038 R18 2.92805 0.00008 -0.00000 0.00015 0.00015 2.92820 R19 2.05538 -0.00011 -0.00017 0.00026 0.00008 2.05546 R20 2.06462 -0.00006 -0.00015 0.00024 0.00009 2.06470 R21 2.95074 0.00029 0.00140 -0.00245 -0.00105 2.94968 R22 2.78900 -0.00003 -0.00056 0.00129 0.00073 2.78973 R23 2.64034 0.00006 -0.00003 0.00011 0.00008 2.64042 R24 2.63603 0.00043 0.00027 0.00006 0.00034 2.63637 R25 2.62376 0.00001 -0.00011 0.00025 0.00014 2.62390 R26 2.04760 -0.00003 -0.00013 0.00028 0.00015 2.04775 R27 2.64134 0.00020 0.00008 -0.00004 0.00005 2.64139 R28 2.61735 -0.00033 0.00044 -0.00118 -0.00074 2.61661 R29 2.06102 -0.00005 -0.00001 -0.00002 -0.00003 2.06099 R30 2.58912 -0.00044 0.00029 -0.00097 -0.00068 2.58844 R31 2.61110 -0.00028 0.00016 -0.00083 -0.00067 2.61043 R32 2.04995 0.00001 -0.00001 -0.00007 -0.00008 2.04987 R33 2.65589 -0.00009 0.00017 -0.00032 -0.00015 2.65574 R34 2.04539 -0.00003 -0.00002 -0.00001 -0.00003 2.04536 R35 2.77603 0.00010 0.00006 -0.00003 0.00003 2.77606 R36 2.64915 0.00010 0.00013 -0.00020 -0.00007 2.64908 R37 2.65061 0.00012 -0.00002 0.00021 0.00019 2.65081 R38 2.62095 -0.00016 0.00006 -0.00031 -0.00025 2.62070 R39 2.05031 -0.00003 -0.00018 0.00036 0.00018 2.05049 R40 2.64882 0.00005 0.00002 0.00005 0.00007 2.64889 R41 2.05007 0.00000 -0.00011 0.00025 0.00013 2.05020 R42 2.65045 0.00011 0.00008 -0.00007 0.00001 2.65046 R43 2.70231 -0.00010 -0.00011 0.00012 0.00001 2.70232 R44 2.61893 -0.00014 0.00002 -0.00021 -0.00019 2.61874 R45 2.05034 0.00001 -0.00012 0.00027 0.00015 2.05050 R46 2.04973 -0.00003 -0.00007 0.00011 0.00004 2.04978 A1 1.55166 -0.00021 0.00009 -0.00065 -0.00055 1.55110 A2 1.90362 0.00002 0.00105 -0.00218 -0.00113 1.90250 A3 1.78811 -0.00039 -0.00104 0.00177 0.00073 1.78884 A4 1.78609 -0.00066 -0.00119 0.00174 0.00055 1.78664 A5 1.91633 0.00032 0.00073 -0.00111 -0.00039 1.91594 A6 2.11154 -0.00033 0.00001 -0.00061 -0.00060 2.11094 A7 2.24765 0.00002 -0.00071 0.00172 0.00101 2.24866 A8 1.95552 -0.00014 -0.00016 -0.00008 -0.00024 1.95528 A9 2.00948 0.00066 0.00133 -0.00202 -0.00069 2.00879 A10 2.15160 -0.00030 -0.00063 0.00102 0.00039 2.15199 A11 2.12207 -0.00036 -0.00070 0.00098 0.00028 2.12235 A12 1.92467 0.00007 0.00018 -0.00038 -0.00020 1.92446 A13 2.21992 -0.00009 -0.00002 -0.00008 -0.00010 2.21982 A14 2.13860 0.00003 -0.00016 0.00047 0.00031 2.13891 A15 1.92994 -0.00007 0.00003 -0.00027 -0.00024 1.92970 A16 1.88022 0.00007 0.00010 0.00017 0.00026 1.88049 A17 1.91711 -0.00004 -0.00026 0.00028 0.00002 1.91712 A18 1.92915 0.00005 0.00062 -0.00123 -0.00061 1.92854 A19 1.89013 0.00000 -0.00011 0.00023 0.00012 1.89025 A20 1.91749 -0.00001 -0.00037 0.00083 0.00045 1.91794 A21 1.82930 -0.00023 -0.00041 0.00024 -0.00018 1.82912 A22 1.95518 0.00023 0.00055 -0.00066 -0.00011 1.95507 A23 1.96335 -0.00018 0.00022 -0.00278 -0.00256 1.96080 A24 1.90592 0.00024 0.00025 0.00065 0.00090 1.90682 A25 1.94154 0.00013 -0.00056 0.00148 0.00092 1.94247 A26 1.86913 -0.00017 -0.00006 0.00115 0.00108 1.87021 A27 2.08456 0.00026 -0.00073 0.00129 0.00056 2.08512 A28 2.12722 -0.00006 0.00099 -0.00135 -0.00036 2.12687 A29 2.06686 -0.00019 -0.00016 -0.00016 -0.00032 2.06655 A30 2.07199 0.00009 0.00022 -0.00022 -0.00000 2.07198 A31 2.13403 0.00008 -0.00029 0.00069 0.00041 2.13443 A32 2.07553 -0.00017 0.00018 -0.00076 -0.00058 2.07495 A33 2.06580 -0.00002 -0.00015 0.00022 0.00007 2.06587 A34 2.09030 0.00003 0.00038 -0.00082 -0.00044 2.08986 A35 2.12623 -0.00002 -0.00026 0.00069 0.00043 2.12666 A36 2.07735 -0.00018 0.00051 -0.00138 -0.00087 2.07648 A37 2.06205 0.00010 -0.00038 0.00101 0.00063 2.06268 A38 2.14286 0.00008 -0.00012 0.00037 0.00025 2.14311 A39 2.07743 0.00039 -0.00071 0.00187 0.00115 2.07859 A40 2.04861 0.00020 0.00037 -0.00019 0.00017 2.04878 A41 2.09098 -0.00010 -0.00078 0.00088 0.00010 2.09108 A42 2.14258 -0.00009 0.00036 -0.00062 -0.00026 2.14232 A43 2.22303 -0.00053 0.00005 -0.00188 -0.00183 2.22120 A44 2.04616 0.00028 0.00005 0.00096 0.00101 2.04717 A45 2.01399 0.00025 -0.00010 0.00092 0.00082 2.01481 A46 1.96798 0.00021 0.00014 0.00024 0.00038 1.96835 A47 2.19551 -0.00037 -0.00005 -0.00087 -0.00091 2.19459 A48 2.11824 0.00016 -0.00011 0.00059 0.00048 2.11872 A49 1.95095 0.00006 0.00017 -0.00019 -0.00002 1.95094 A50 2.10185 -0.00001 -0.00045 0.00098 0.00053 2.10238 A51 2.23022 -0.00005 0.00029 -0.00075 -0.00046 2.22976 A52 1.99857 0.00009 -0.00026 0.00073 0.00047 1.99904 A53 2.09907 -0.00004 0.00021 -0.00053 -0.00032 2.09875 A54 2.18547 -0.00005 0.00004 -0.00020 -0.00017 2.18530 A55 2.12075 0.00000 -0.00022 0.00045 0.00022 2.12097 A56 2.07901 0.00001 0.00005 -0.00010 -0.00005 2.07896 A57 2.08343 -0.00001 0.00017 -0.00034 -0.00018 2.08325 A58 2.10352 0.00007 -0.00007 0.00023 0.00016 2.10368 A59 2.10769 0.00001 0.00019 -0.00032 -0.00014 2.10755 A60 2.07191 -0.00007 -0.00011 0.00009 -0.00002 2.07189 A61 2.08767 -0.00006 -0.00022 0.00036 0.00015 2.08782 A62 2.10149 0.00003 -0.00011 0.00026 0.00014 2.10163 A63 2.09402 0.00003 0.00033 -0.00062 -0.00029 2.09373 A64 2.10035 0.00002 0.00037 -0.00074 -0.00037 2.09998 A65 2.09125 -0.00047 -0.00028 -0.00003 -0.00031 2.09094 A66 2.09159 0.00045 -0.00009 0.00077 0.00067 2.09226 A67 2.08675 0.00005 -0.00025 0.00058 0.00033 2.08708 A68 2.09357 -0.00000 0.00034 -0.00070 -0.00035 2.09322 A69 2.10286 -0.00004 -0.00010 0.00012 0.00002 2.10288 A70 2.10465 -0.00006 0.00000 -0.00009 -0.00009 2.10455 A71 2.07940 0.00001 0.00029 -0.00061 -0.00032 2.07908 A72 2.09914 0.00005 -0.00029 0.00070 0.00041 2.09955 A73 3.11779 0.00210 0.01022 0.01832 0.02854 3.14633 A74 3.14038 0.00007 0.00063 -0.00061 0.00002 3.14040 D1 -0.01136 0.00017 0.00096 0.00427 0.00524 -0.00613 D2 3.07243 0.00012 0.00056 0.00353 0.00409 3.07652 D3 0.00537 -0.00020 -0.00117 -0.00431 -0.00548 -0.00011 D4 3.12885 -0.00006 0.00002 -0.00214 -0.00211 3.12674 D5 -2.88578 -0.00012 -0.00262 0.00507 0.00245 -2.88333 D6 -0.82125 0.00015 -0.00228 0.00564 0.00337 -0.81788 D7 1.28548 -0.00004 -0.00180 0.00467 0.00287 1.28835 D8 0.00283 0.00004 -0.00008 0.00169 0.00160 0.00443 D9 3.13562 0.00001 0.00030 -0.00067 -0.00037 3.13525 D10 -0.01030 -0.00003 0.00003 -0.00102 -0.00099 -0.01130 D11 3.13023 -0.00001 0.00075 -0.00182 -0.00107 3.12916 D12 -0.01177 0.00001 -0.00007 0.00085 0.00078 -0.01099 D13 -3.03171 0.00000 -0.00030 0.00079 0.00049 -3.03122 D14 0.00553 -0.00004 0.00010 -0.00160 -0.00150 0.00403 D15 -3.12742 -0.00000 -0.00028 0.00072 0.00044 -3.12699 D16 0.01462 0.00002 0.00004 0.00011 0.00015 0.01477 D17 -3.12598 -0.00001 -0.00064 0.00087 0.00023 -3.12575 D18 3.02235 0.00000 0.00037 -0.00005 0.00032 3.02266 D19 -0.11825 -0.00002 -0.00031 0.00070 0.00039 -0.11786 D20 1.75461 0.00008 0.00103 -0.00121 -0.00018 1.75443 D21 -0.35525 0.00002 0.00020 0.00035 0.00055 -0.35471 D22 -2.44343 0.00001 0.00074 -0.00091 -0.00017 -2.44360 D23 -1.23998 0.00005 0.00063 -0.00102 -0.00039 -1.24037 D24 2.93334 -0.00001 -0.00020 0.00054 0.00033 2.93368 D25 0.84517 -0.00002 0.00034 -0.00072 -0.00038 0.84478 D26 0.01433 -0.00010 -0.00046 -0.00298 -0.00344 0.01089 D27 -3.07236 -0.00003 -0.00008 -0.00222 -0.00230 -3.07466 D28 -0.01037 -0.00005 -0.00045 -0.00037 -0.00081 -0.01118 D29 -3.13928 0.00001 0.00036 0.00010 0.00046 -3.13882 D30 1.20427 0.00013 0.00076 0.00404 0.00480 1.20907 D31 -0.89337 -0.00013 0.00022 0.00435 0.00457 -0.88880 D32 -2.95267 -0.00015 0.00047 0.00165 0.00212 -2.95055 D33 -2.99840 0.00021 0.00130 0.00329 0.00459 -2.99381 D34 1.18715 -0.00005 0.00075 0.00360 0.00436 1.19150 D35 -0.87215 -0.00007 0.00101 0.00090 0.00190 -0.87025 D36 -0.89707 0.00023 0.00114 0.00371 0.00485 -0.89222 D37 -2.99471 -0.00004 0.00060 0.00402 0.00462 -2.99009 D38 1.22918 -0.00006 0.00085 0.00132 0.00217 1.23134 D39 -0.07064 -0.00021 0.00062 -0.00908 -0.00847 -0.07911 D40 -3.10838 -0.00025 -0.00062 -0.00658 -0.00720 -3.11558 D41 1.94783 -0.00021 0.00059 -0.00878 -0.00819 1.93964 D42 -1.08991 -0.00025 -0.00065 -0.00627 -0.00692 -1.09683 D43 -2.23114 -0.00001 0.00003 -0.00597 -0.00594 -2.23708 D44 1.01430 -0.00005 -0.00121 -0.00346 -0.00467 1.00963 D45 0.13653 -0.00015 -0.00081 0.00020 -0.00061 0.13592 D46 -3.00936 -0.00014 -0.00089 0.00031 -0.00058 -3.00994 D47 -1.90978 0.00017 -0.00007 0.00073 0.00066 -1.90912 D48 1.22751 0.00018 -0.00014 0.00083 0.00069 1.22820 D49 2.29201 -0.00009 -0.00002 -0.00161 -0.00163 2.29038 D50 -0.85388 -0.00009 -0.00009 -0.00151 -0.00160 -0.85549 D51 -3.06708 0.00001 -0.00143 0.00318 0.00175 -3.06534 D52 0.01229 -0.00005 0.00084 -0.00236 -0.00152 0.01077 D53 -0.02575 0.00005 -0.00017 0.00069 0.00052 -0.02523 D54 3.05362 -0.00000 0.00210 -0.00486 -0.00275 3.05087 D55 0.01906 -0.00005 0.00280 -0.00565 -0.00285 0.01622 D56 3.11198 -0.00001 0.00147 -0.00398 -0.00252 3.10946 D57 -3.01969 -0.00011 0.00161 -0.00325 -0.00164 -3.02133 D58 0.07322 -0.00007 0.00027 -0.00158 -0.00131 0.07191 D59 3.13541 0.00001 0.00066 -0.00136 -0.00070 3.13470 D60 -0.05083 -0.00000 -0.00027 0.00102 0.00075 -0.05008 D61 0.05392 0.00006 -0.00152 0.00394 0.00242 0.05633 D62 -3.13233 0.00004 -0.00245 0.00632 0.00387 -3.12845 D63 -3.10417 -0.00005 -0.00028 0.00044 0.00015 -3.10402 D64 0.08227 -0.00001 -0.00040 0.00048 0.00008 0.08235 D65 0.08268 -0.00003 0.00067 -0.00201 -0.00134 0.08134 D66 -3.01406 0.00000 0.00056 -0.00196 -0.00140 -3.01547 D67 -0.03574 0.00001 -0.00058 0.00116 0.00058 -0.03516 D68 3.05882 -0.00002 -0.00047 0.00113 0.00066 3.05948 D69 3.04992 0.00008 -0.00122 0.00231 0.00108 3.05100 D70 -0.04186 0.00004 0.00011 0.00063 0.00074 -0.04112 D71 0.07100 0.00000 0.00120 -0.00274 -0.00153 0.06946 D72 -3.13302 -0.00006 0.00078 -0.00356 -0.00278 -3.13580 D73 -3.06637 -0.00000 0.00127 -0.00284 -0.00156 -3.06793 D74 0.01280 -0.00006 0.00085 -0.00366 -0.00281 0.00999 D75 0.00154 0.00019 0.00120 0.00370 0.00490 0.00644 D76 3.12972 0.00012 0.00035 0.00321 0.00356 3.13328 D77 -3.12029 0.00004 -0.00009 0.00130 0.00122 -3.11907 D78 0.00789 -0.00003 -0.00094 0.00081 -0.00013 0.00776 D79 -2.97453 -0.00005 -0.00019 -0.00134 -0.00153 -2.97605 D80 0.16419 -0.00004 -0.00012 -0.00119 -0.00131 0.16288 D81 0.18120 0.00002 0.00071 -0.00083 -0.00011 0.18108 D82 -2.96328 0.00003 0.00078 -0.00068 0.00010 -2.96317 D83 -3.13962 0.00001 -0.00008 0.00030 0.00022 -3.13940 D84 0.01505 0.00001 -0.00024 0.00064 0.00040 0.01545 D85 0.00486 -0.00001 -0.00014 0.00014 -0.00000 0.00486 D86 -3.12365 -0.00001 -0.00031 0.00049 0.00018 -3.12347 D87 3.13968 -0.00001 0.00006 -0.00030 -0.00024 3.13944 D88 0.00066 -0.00001 0.00023 -0.00068 -0.00045 0.00022 D89 -0.00473 0.00000 0.00012 -0.00015 -0.00002 -0.00475 D90 3.13944 0.00000 0.00030 -0.00053 -0.00023 3.13921 D91 -0.00171 0.00001 0.00007 -0.00001 0.00006 -0.00165 D92 -3.13883 -0.00000 -0.00001 0.00001 -0.00000 -3.13883 D93 3.12707 0.00001 0.00023 -0.00035 -0.00012 3.12695 D94 -0.01005 -0.00000 0.00015 -0.00033 -0.00018 -0.01023 D95 -0.00163 -0.00000 0.00002 -0.00011 -0.00009 -0.00172 D96 -3.14127 -0.00001 -0.00006 -0.00009 -0.00015 -3.14141 D97 3.13551 0.00000 0.00010 -0.00013 -0.00003 3.13548 D98 -0.00413 -0.00000 0.00002 -0.00011 -0.00008 -0.00421 D99 0.00176 0.00000 -0.00004 0.00011 0.00007 0.00183 D100 3.14153 -0.00000 -0.00010 0.00017 0.00007 -3.14158 D101 3.14140 0.00001 0.00004 0.00008 0.00012 3.14152 D102 -0.00201 0.00001 -0.00002 0.00015 0.00013 -0.00189 D103 0.00145 -0.00000 -0.00003 0.00002 -0.00001 0.00143 D104 3.14043 -0.00000 -0.00021 0.00041 0.00020 3.14063 D105 -3.13832 0.00000 0.00003 -0.00004 -0.00001 -3.13833 D106 0.00067 0.00000 -0.00015 0.00035 0.00020 0.00087 Item Value Threshold Converged? Maximum Force 0.002104 0.000002 NO RMS Force 0.000218 0.000001 NO Maximum Displacement 0.042641 0.000006 NO RMS Displacement 0.007384 0.000004 NO Predicted change in Energy=-3.954553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178376 5.334470 7.760379 2 9 0 -0.092872 7.415500 1.270745 3 9 0 2.979881 10.131676 4.857126 4 8 0 2.674984 5.905474 5.075831 5 1 0 1.725009 5.732526 5.017821 6 7 0 4.850779 6.192305 1.561250 7 7 0 4.824974 8.204486 2.592596 8 7 0 4.676493 7.206652 3.492298 9 7 0 1.865788 7.716318 8.778838 10 7 0 -0.061393 9.156371 15.985648 11 6 0 4.928049 7.545026 1.453341 12 6 0 4.683373 6.018372 2.859816 13 6 0 4.391831 7.492051 4.873597 14 6 0 2.883499 7.296845 5.170065 15 6 0 2.045436 8.086815 4.116488 16 6 0 1.292229 7.385509 3.171415 17 6 0 0.626234 8.100769 2.185103 18 6 0 0.641961 9.497987 2.149393 19 6 0 1.420443 10.183652 3.066502 20 6 0 2.119434 9.475727 4.008018 21 6 0 2.525110 7.829310 6.499496 22 6 0 2.178447 7.106385 7.624402 23 6 0 1.762837 5.492491 9.385639 24 6 0 1.640769 6.840445 9.763986 25 6 0 1.280433 7.313857 11.107148 26 6 0 1.230293 6.441022 12.202952 27 6 0 0.885049 6.909643 13.461706 28 6 0 0.586188 8.267819 13.637459 29 6 0 0.637174 9.150675 12.548812 30 6 0 0.983205 8.671780 11.295295 31 6 0 0.229944 8.755192 14.933792 32 1 0 5.073470 8.058365 0.512437 33 1 0 4.564130 5.081261 3.382696 34 1 0 1.258288 6.302715 3.146027 35 1 0 0.003369 10.001903 1.422934 36 1 0 2.534226 8.906999 6.622678 37 1 0 1.609530 4.615065 10.000555 38 1 0 1.472167 5.389691 12.086411 39 1 0 0.849325 6.232937 14.308963 40 1 0 0.404619 10.200823 12.691997 41 1 0 1.025373 9.344123 10.445155 42 1 0 4.688114 8.520510 5.067478 43 1 0 4.958431 6.814459 5.516710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.183634 0.000000 3 F 5.664316 5.448078 0.000000 4 O 2.789169 4.941648 4.242826 0.000000 5 H 2.808134 4.491956 4.577450 0.967331 0.000000 6 N 6.804912 5.101008 5.466415 4.143505 4.682918 7 N 6.476685 5.153154 3.499503 4.009285 4.647804 8 N 5.287927 5.265526 3.646507 2.864730 3.634766 9 N 2.609247 7.765198 4.738669 4.200740 4.254468 10 N 9.342299 14.817557 11.577762 11.708126 11.627863 11 C 7.226755 5.025910 4.698070 4.570215 5.123489 12 C 5.546012 5.223948 4.879590 2.992841 3.672957 13 C 4.229427 5.753170 2.993575 2.346421 3.198229 14 C 3.325333 4.906889 2.853679 1.410061 1.952529 15 C 4.568481 3.622330 2.367106 2.464735 2.541210 16 C 5.103980 2.352010 3.637475 2.780164 2.515723 17 C 6.414457 1.350095 4.099262 4.168094 3.852294 18 C 7.153922 2.376711 3.633077 5.059977 4.855879 19 C 6.791282 3.630087 2.375054 4.890203 4.869592 20 C 5.588712 4.078173 1.375363 3.767700 3.897028 21 C 2.816785 5.862159 2.864452 2.398005 2.689243 22 C 1.777125 6.754510 4.177618 2.860761 2.981168 23 C 1.684967 8.543601 6.596261 4.424592 4.374573 24 C 2.563478 8.687424 6.058275 4.891070 4.874491 25 C 3.990631 9.932327 7.063357 6.348630 6.306994 26 C 4.675444 11.055023 8.404948 7.291763 7.236907 27 C 6.054667 12.240578 9.423833 8.633373 8.566816 28 C 6.758674 12.414636 9.289671 9.123882 9.056644 29 C 6.314096 11.434098 8.100165 8.398181 8.341640 30 C 5.006166 10.160107 6.896958 7.014007 6.971095 31 C 8.182638 13.732364 10.535466 10.548863 10.473691 32 H 8.266428 5.261121 5.249576 5.586791 6.076199 33 H 4.991998 5.621092 5.494586 2.667378 3.340417 34 H 4.803780 2.565269 4.533507 2.426720 2.011605 35 H 8.165709 2.592664 4.546442 6.104253 5.840790 36 H 3.766159 6.145681 2.194451 3.379600 3.647969 37 H 2.420644 9.324709 7.665881 5.201275 5.107808 38 H 4.383644 11.114489 8.776228 7.131693 7.081415 39 H 6.742223 13.125598 10.443978 9.417590 9.345725 40 H 7.151815 11.766500 8.247543 9.033857 8.977866 41 H 4.961326 9.441391 5.972137 6.585983 6.556606 42 H 4.868403 6.204358 2.357575 3.300178 4.068822 43 H 3.866927 6.626095 3.918372 2.496950 3.445938 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 2.188200 1.351734 0.000000 9 N 7.957786 6.874931 6.008937 0.000000 10 N 15.523479 14.288335 13.503066 7.597756 0.000000 11 C 1.359216 1.320384 2.082096 7.941642 15.449237 12 C 1.320814 2.206933 1.346139 6.771752 14.305500 13 C 3.587703 2.428608 1.438913 4.656404 12.086309 14 C 4.256025 3.352086 2.457207 3.772921 11.362529 15 C 4.241268 3.172053 2.843723 4.680497 12.102052 16 C 4.084073 3.672335 3.404145 5.646378 13.006645 17 C 4.677415 4.219743 4.348886 6.720241 13.857929 18 C 5.384012 4.400814 4.830223 6.972921 13.858332 19 C 5.473924 3.966424 4.432347 6.238337 13.044366 20 C 4.922172 3.307479 3.457343 5.091226 12.178737 21 C 5.698666 4.549065 3.749585 2.375473 9.921602 22 C 6.688700 5.790423 4.829552 1.342570 8.895491 23 C 8.440746 7.929504 6.794057 2.307425 7.766077 24 C 8.832277 7.964207 6.977377 1.337275 6.853463 25 C 10.253264 9.265775 8.338505 2.434265 5.384711 26 C 11.243469 10.411075 9.398829 3.708746 4.832221 27 C 12.564333 11.633451 10.670163 4.851993 3.509105 28 C 12.974179 11.830482 10.990040 5.054477 2.592851 29 C 12.133958 10.842471 10.105235 4.216584 3.507117 30 C 10.763715 9.524417 8.756354 2.832740 4.829641 31 C 14.378643 13.180390 12.372451 6.452806 1.162852 32 H 2.152157 2.100039 3.124512 8.873533 16.339911 33 H 2.152732 3.232156 2.131179 6.583534 14.029839 34 H 3.928065 4.079738 3.552623 5.839168 13.218956 35 H 6.166810 5.276996 5.825271 7.924760 14.587384 36 H 6.193063 4.688561 4.156894 2.552167 9.719293 37 H 9.176887 8.837470 7.647222 3.343057 7.696543 38 H 11.083241 10.454516 9.350285 4.063025 5.634158 39 H 13.361044 12.528609 11.515016 5.815145 3.491009 40 H 12.638437 11.203695 10.575842 4.860102 3.486572 41 H 10.173076 8.797637 8.138900 2.476421 5.649192 42 H 4.211964 2.498728 2.051232 4.731431 11.923446 43 H 4.005537 3.240437 2.081237 4.584677 11.844064 11 12 13 14 15 11 C 0.000000 12 C 2.090146 0.000000 13 C 3.462439 2.512378 0.000000 14 C 4.249214 3.195512 1.549538 0.000000 15 C 3.961734 3.579999 2.536243 1.560906 0.000000 16 C 4.024477 3.669608 3.537840 2.556287 1.397252 17 C 4.398857 4.609989 4.666719 3.827733 2.396785 18 C 4.761207 5.380096 5.050404 4.358207 2.798322 19 C 4.676317 5.295186 4.397665 3.859944 2.426894 20 C 4.259378 4.454824 3.138150 2.584894 1.395105 21 C 5.596303 4.602702 2.498387 1.476261 2.444407 22 C 6.770134 5.491786 3.551723 2.560692 3.644777 23 C 8.783668 7.168853 5.591814 4.720449 5.879995 24 C 8.964901 7.589519 5.648791 4.780877 5.797536 25 C 10.322526 9.015363 6.969198 6.149721 7.074746 26 C 11.421312 9.969784 8.051052 7.275096 8.292406 27 C 12.686623 11.296978 9.294749 8.537859 9.490276 28 C 12.954803 11.747533 9.585929 8.827071 9.633850 29 C 12.004132 10.957176 8.703874 7.932753 8.615051 30 C 10.662806 9.585882 7.365372 6.558963 7.280508 31 C 14.326871 13.156903 10.960125 10.222450 10.988940 32 H 1.081649 3.134315 4.450287 5.202825 4.707332 33 H 3.150394 1.079722 2.839785 3.305756 3.989439 34 H 4.227962 3.448764 3.770691 2.779628 2.178166 35 H 5.503602 6.311544 6.120868 5.445501 3.884949 36 H 5.857252 5.207891 2.917543 2.196513 2.681903 37 H 9.625597 7.899870 6.504149 5.669972 6.845825 38 H 11.386429 9.789645 8.060338 7.311972 8.433433 39 H 13.550815 12.075966 10.156814 9.422803 10.428524 40 H 12.402502 11.509666 9.184916 8.435484 8.983355 41 H 9.965960 9.054224 6.767975 5.955716 6.532487 42 H 3.751150 3.336839 1.087705 2.182778 2.841869 43 H 4.128634 2.787203 1.092594 2.158287 3.473478 16 17 18 19 20 16 C 0.000000 17 C 1.388509 0.000000 18 C 2.435146 1.397763 0.000000 19 C 2.803043 2.397089 1.384651 0.000000 20 C 2.398579 2.728219 2.374427 1.369744 0.000000 21 C 3.576741 4.721590 5.025348 4.306816 3.013756 22 C 4.548888 5.743182 6.168976 5.551450 4.323829 23 C 6.513184 7.742267 8.346473 7.877545 6.701652 24 C 6.624240 7.749656 8.126633 7.488783 6.348622 25 C 7.936065 8.980540 9.242264 8.538578 7.468283 26 C 9.080999 10.172363 10.524505 9.875128 8.783903 27 C 10.309332 11.342291 11.607198 10.911739 9.873232 28 C 10.526872 11.453645 11.553877 10.775506 9.825275 29 C 9.564543 10.416760 10.405218 9.570515 8.674556 30 C 8.230881 9.135047 9.189482 8.377945 7.419013 31 C 11.889406 12.771624 12.812585 12.012091 11.111340 32 H 4.671262 4.751581 4.938664 4.938087 4.791068 33 H 4.007436 5.104771 6.034228 6.001429 5.067435 34 H 1.083624 2.134448 3.403366 3.885138 3.398912 35 H 3.400568 2.140835 1.090630 2.177716 3.381900 36 H 3.970982 4.897195 4.892873 3.939130 2.707758 37 H 7.376530 8.613844 9.296228 8.895280 7.732822 38 H 9.137440 10.300556 10.784788 10.214866 9.076072 39 H 11.205783 12.268927 12.592009 11.930099 10.873746 40 H 9.967713 10.717004 10.568671 9.678964 8.881320 41 H 7.537551 8.362638 8.306043 7.436761 6.530776 42 H 4.051583 4.998314 5.083506 4.177035 2.938199 43 H 4.389481 5.614458 6.096889 5.465560 4.173536 21 22 23 24 25 21 C 0.000000 22 C 1.381379 0.000000 23 C 3.790990 2.424736 0.000000 24 C 3.523749 2.222080 1.405356 0.000000 25 C 4.800560 3.602637 2.552191 1.469029 0.000000 26 C 6.011099 4.722799 3.020027 2.505312 1.401835 27 C 7.211655 5.982116 4.403766 3.774790 2.421500 28 C 7.409604 6.327802 5.211998 4.260673 2.791862 29 C 6.473371 5.550176 4.965389 3.754947 2.421999 30 C 5.107535 4.165875 3.789787 2.476103 1.402746 31 C 8.789903 7.742248 6.616417 5.690657 4.221868 32 H 6.510873 7.737407 9.812121 9.942732 11.277824 33 H 4.628586 5.271117 6.637144 7.236133 8.685293 34 H 3.896291 4.642028 6.312194 6.650776 8.025108 35 H 6.070488 7.181448 9.318540 9.069126 10.131164 36 H 1.084744 2.090990 4.459581 3.864806 4.921440 37 H 4.840152 3.489477 1.082359 2.238137 2.935359 38 H 6.186603 4.832742 2.718313 2.743496 2.167518 39 H 8.145210 6.871160 5.061807 4.653200 3.406738 40 H 6.961869 6.196977 5.911442 4.625306 3.407839 41 H 4.484652 3.780701 4.062204 2.666667 2.150644 42 H 2.684589 3.851758 6.030975 5.845178 7.038886 43 H 2.813687 3.500842 5.189223 5.389518 6.710444 26 27 28 29 30 26 C 0.000000 27 C 1.386817 0.000000 28 C 2.410367 1.401731 0.000000 29 C 2.795287 2.432497 1.402564 0.000000 30 C 2.420986 2.794297 2.409676 1.385779 0.000000 31 C 3.716660 2.449948 1.430007 2.451606 3.716587 32 H 12.411847 13.658184 13.872483 12.874323 11.548877 33 H 9.526822 10.884166 11.451565 10.770274 9.398088 34 H 9.058024 10.340257 10.695022 9.844238 8.491096 35 H 11.419020 12.460797 12.350763 11.176380 10.009637 36 H 6.238650 7.313107 7.308253 6.227139 4.928930 37 H 2.885912 4.215392 5.255180 5.292528 4.304134 38 H 1.085072 2.132229 3.387378 3.880210 3.411312 39 H 2.150284 1.084920 2.158913 3.414138 3.879185 40 H 3.880336 3.413961 2.159483 1.085078 2.150235 41 H 3.399977 3.878913 3.397369 2.147904 1.084694 42 H 8.197303 9.355280 9.504432 8.530978 7.248098 43 H 7.664483 8.928856 9.336773 8.577973 7.255625 31 32 33 34 35 31 C 0.000000 32 H 15.228945 0.000000 33 H 12.872868 4.166649 0.000000 34 H 12.084019 4.957188 3.532216 0.000000 35 H 13.570147 5.505658 6.989558 4.269411 0.000000 36 H 8.625971 6.671055 5.408720 4.527407 5.885694 37 H 6.586405 10.671438 7.262442 7.067962 10.255407 38 H 4.580097 12.411610 9.241754 8.989428 11.710662 39 H 2.671294 14.543718 11.597821 11.170643 13.452528 40 H 2.673201 13.218546 11.409405 10.346475 11.277959 41 H 4.596455 10.802738 8.976253 7.910859 9.103716 42 H 10.829335 4.594614 3.831749 4.513790 6.117521 43 H 10.714777 5.157837 2.777312 4.424147 7.174360 36 37 38 39 40 36 H 0.000000 37 H 5.539478 0.000000 38 H 6.584209 2.229284 0.000000 39 H 8.310745 4.664526 2.457384 0.000000 40 H 6.560933 6.316356 4.965217 4.307721 0.000000 41 H 4.132681 4.785698 4.304751 4.963818 2.483458 42 H 2.684632 7.004672 8.331252 10.265200 8.905339 43 H 3.388016 6.013097 7.572646 9.722481 9.148191 41 42 43 41 H 0.000000 42 H 6.558462 0.000000 43 H 6.793947 1.784795 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3393454 0.0578710 0.0550143 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4977030945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4529438314 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.009961 -0.005966 0.004341 Rot= 1.000000 0.000149 -0.000010 -0.000366 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3177 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3226 3170. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59025698 A.U. after 10 cycles NFock= 10 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 -0.000124042 -0.000195242 0.000132670 2 9 -0.000063439 -0.000086725 0.000056688 3 9 -0.000040619 -0.000022448 -0.000216075 4 8 -0.000230153 -0.000447501 0.000035275 5 1 0.000276683 -0.000008108 -0.000071727 6 7 -0.000149030 -0.000669336 -0.000137703 7 7 -0.000081345 0.000747378 0.000264035 8 7 0.000173637 0.000120897 -0.000711106 9 7 -0.000086265 0.000121303 -0.000242885 10 7 0.000021325 -0.000114419 0.000203105 11 6 0.000042751 -0.000426239 0.001139238 12 6 0.000015451 0.000087619 -0.000497245 13 6 0.000000140 0.000112057 -0.000013027 14 6 -0.000022065 0.000439515 0.000014804 15 6 -0.000123721 -0.000140156 -0.000162085 16 6 0.000093714 0.000137628 -0.000072591 17 6 0.000043172 -0.000243220 -0.000193369 18 6 0.000011861 0.000366071 0.000007184 19 6 0.000122588 -0.000262635 0.000149881 20 6 -0.000135552 0.000445219 0.000203406 21 6 0.000148606 -0.000032828 -0.000077152 22 6 0.000131566 0.000074068 0.000128643 23 6 0.000089254 0.000090503 -0.000014189 24 6 0.000026004 -0.000213499 0.000102760 25 6 -0.000013886 0.000018724 0.000050975 26 6 0.000017077 -0.000149279 0.000037307 27 6 0.000016210 -0.000113602 0.000078562 28 6 0.000039101 -0.000182367 0.000133919 29 6 -0.000017474 0.000188666 -0.000038961 30 6 -0.000026051 0.000090311 0.000072122 31 6 -0.000041394 0.000248711 -0.000413733 32 1 -0.000047038 -0.000044302 0.000139167 33 1 0.000045116 0.000052507 -0.000061394 34 1 -0.000027644 0.000053344 0.000009326 35 1 0.000006919 -0.000044832 0.000032124 36 1 -0.000031649 -0.000019039 0.000006856 37 1 -0.000003186 0.000009332 -0.000030785 38 1 -0.000033418 0.000075385 0.000034658 39 1 0.000011304 -0.000003052 -0.000059489 40 1 0.000014540 -0.000028683 -0.000035992 41 1 -0.000023633 -0.000001429 0.000058543 42 1 0.000030826 -0.000085846 0.000024183 43 1 -0.000056241 0.000055549 -0.000065922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139238 RMS 0.000206890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883041 RMS 0.000151322 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -3.22D-05 DEPred=-3.95D-05 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 6.2494D-01 1.1809D-01 Trust test= 8.13D-01 RLast= 3.94D-02 DXMaxT set to 3.72D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00258 0.00797 0.01135 0.01159 0.01199 Eigenvalues --- 0.01321 0.01450 0.01575 0.01686 0.01707 Eigenvalues --- 0.01783 0.01795 0.01833 0.02017 0.02023 Eigenvalues --- 0.02062 0.02065 0.02103 0.02125 0.02132 Eigenvalues --- 0.02155 0.02166 0.02167 0.02174 0.02193 Eigenvalues --- 0.02197 0.02200 0.02242 0.02257 0.02286 Eigenvalues --- 0.02329 0.02446 0.02491 0.02518 0.02657 Eigenvalues --- 0.03260 0.04627 0.05497 0.06623 0.07064 Eigenvalues --- 0.07818 0.08372 0.09175 0.12088 0.12662 Eigenvalues --- 0.15637 0.15988 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16015 0.16085 Eigenvalues --- 0.16174 0.17283 0.19103 0.21948 0.22060 Eigenvalues --- 0.22551 0.23003 0.23421 0.23513 0.23609 Eigenvalues --- 0.23735 0.24032 0.24388 0.24935 0.24957 Eigenvalues --- 0.24995 0.24996 0.25359 0.25530 0.25886 Eigenvalues --- 0.26885 0.27888 0.29249 0.32575 0.33682 Eigenvalues --- 0.34349 0.34414 0.34896 0.35015 0.35228 Eigenvalues --- 0.35278 0.35307 0.35367 0.35412 0.35545 Eigenvalues --- 0.35731 0.35790 0.35924 0.36156 0.37009 Eigenvalues --- 0.40096 0.41025 0.41546 0.42260 0.42361 Eigenvalues --- 0.43270 0.43483 0.44250 0.45329 0.45394 Eigenvalues --- 0.46345 0.46526 0.46662 0.47010 0.47917 Eigenvalues --- 0.48616 0.49426 0.51033 0.51592 0.52203 Eigenvalues --- 0.53709 0.53910 0.54136 0.55654 0.56447 Eigenvalues --- 0.59823 0.65440 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.79659453D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01434 0.08834 -0.00642 -0.09626 Iteration 1 RMS(Cart)= 0.00535586 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35828 0.00018 0.00035 0.00028 0.00062 3.35890 R2 3.18413 -0.00005 0.00040 -0.00008 0.00032 3.18444 R3 2.55131 0.00004 -0.00027 0.00004 -0.00023 2.55108 R4 2.59906 -0.00017 0.00015 -0.00075 -0.00060 2.59846 R5 1.82799 -0.00027 0.00028 -0.00052 -0.00024 1.82775 R6 2.66463 0.00045 0.00013 0.00079 0.00092 2.66555 R7 2.56855 0.00018 -0.00010 0.00032 0.00021 2.56876 R8 2.49598 -0.00067 0.00002 -0.00072 -0.00070 2.49528 R9 2.55441 -0.00052 0.00019 -0.00064 -0.00045 2.55396 R10 2.49516 -0.00011 0.00003 -0.00018 -0.00015 2.49502 R11 2.54383 0.00024 0.00006 0.00027 0.00033 2.54417 R12 2.71915 -0.00010 -0.00012 -0.00011 -0.00024 2.71892 R13 2.53709 0.00000 -0.00002 -0.00021 -0.00023 2.53686 R14 2.52708 0.00022 -0.00014 0.00053 0.00039 2.52747 R15 2.19747 0.00014 -0.00006 0.00012 0.00006 2.19753 R16 2.04402 -0.00015 0.00008 -0.00032 -0.00024 2.04378 R17 2.04038 -0.00008 0.00009 -0.00021 -0.00012 2.04026 R18 2.92820 -0.00005 -0.00001 -0.00013 -0.00014 2.92806 R19 2.05546 -0.00007 0.00012 -0.00022 -0.00010 2.05537 R20 2.06470 -0.00010 0.00010 -0.00028 -0.00018 2.06452 R21 2.94968 0.00029 -0.00093 0.00191 0.00098 2.95067 R22 2.78973 0.00004 0.00038 -0.00038 -0.00001 2.78972 R23 2.64042 -0.00001 0.00002 -0.00006 -0.00004 2.64038 R24 2.63637 0.00024 -0.00024 0.00075 0.00052 2.63688 R25 2.62390 -0.00002 0.00007 -0.00006 0.00001 2.62391 R26 2.04775 -0.00005 0.00008 -0.00015 -0.00007 2.04769 R27 2.64139 0.00022 -0.00007 0.00059 0.00052 2.64191 R28 2.61661 -0.00001 -0.00023 -0.00025 -0.00048 2.61614 R29 2.06099 -0.00005 0.00001 -0.00013 -0.00012 2.06087 R30 2.58844 -0.00022 -0.00014 -0.00040 -0.00054 2.58790 R31 2.61043 0.00020 -0.00002 0.00030 0.00029 2.61071 R32 2.04987 -0.00002 0.00001 -0.00008 -0.00007 2.04980 R33 2.65574 -0.00007 -0.00011 -0.00029 -0.00039 2.65535 R34 2.04536 -0.00002 0.00002 -0.00008 -0.00007 2.04530 R35 2.77606 0.00013 -0.00004 0.00029 0.00025 2.77631 R36 2.64908 0.00009 -0.00008 0.00022 0.00014 2.64923 R37 2.65081 0.00012 -0.00001 0.00022 0.00021 2.65102 R38 2.62070 -0.00004 -0.00002 -0.00010 -0.00012 2.62058 R39 2.05049 -0.00008 0.00011 -0.00023 -0.00012 2.05036 R40 2.64889 0.00009 -0.00003 0.00020 0.00017 2.64905 R41 2.05020 -0.00005 0.00007 -0.00013 -0.00006 2.05014 R42 2.65046 0.00006 -0.00005 0.00015 0.00010 2.65056 R43 2.70232 -0.00014 0.00008 -0.00032 -0.00024 2.70208 R44 2.61874 -0.00009 0.00001 -0.00018 -0.00017 2.61857 R45 2.05050 -0.00003 0.00007 -0.00010 -0.00004 2.05046 R46 2.04978 -0.00005 0.00005 -0.00013 -0.00008 2.04969 A1 1.55110 0.00002 0.00002 -0.00020 -0.00019 1.55091 A2 1.90250 0.00011 -0.00066 0.00092 0.00027 1.90276 A3 1.78884 -0.00064 0.00059 -0.00203 -0.00144 1.78740 A4 1.78664 -0.00084 0.00069 -0.00259 -0.00189 1.78475 A5 1.91594 0.00046 -0.00043 0.00139 0.00096 1.91690 A6 2.11094 -0.00027 0.00003 -0.00078 -0.00074 2.11019 A7 2.24866 -0.00020 0.00037 -0.00069 -0.00032 2.24834 A8 1.95528 0.00003 0.00018 -0.00021 -0.00003 1.95526 A9 2.00879 0.00088 -0.00076 0.00286 0.00209 2.01088 A10 2.15199 -0.00041 0.00036 -0.00129 -0.00094 2.15106 A11 2.12235 -0.00047 0.00041 -0.00155 -0.00114 2.12121 A12 1.92446 0.00013 -0.00009 0.00037 0.00028 1.92474 A13 2.21982 -0.00010 0.00000 -0.00025 -0.00025 2.21957 A14 2.13891 -0.00004 0.00008 -0.00012 -0.00003 2.13887 A15 1.92970 -0.00007 0.00001 -0.00015 -0.00015 1.92956 A16 1.88049 0.00005 -0.00003 0.00077 0.00074 1.88122 A17 1.91712 -0.00001 0.00012 -0.00065 -0.00054 1.91659 A18 1.92854 0.00008 -0.00033 0.00097 0.00064 1.92918 A19 1.89025 -0.00002 0.00001 -0.00055 -0.00055 1.88970 A20 1.91794 -0.00003 0.00023 -0.00039 -0.00015 1.91778 A21 1.82912 -0.00014 0.00026 -0.00126 -0.00101 1.82812 A22 1.95507 0.00005 -0.00044 0.00063 0.00020 1.95526 A23 1.96080 0.00008 0.00020 -0.00041 -0.00021 1.96058 A24 1.90682 0.00010 -0.00026 0.00066 0.00039 1.90721 A25 1.94247 -0.00007 0.00029 -0.00028 0.00000 1.94247 A26 1.87021 -0.00001 -0.00005 0.00067 0.00062 1.87083 A27 2.08512 0.00001 0.00047 -0.00068 -0.00021 2.08492 A28 2.12687 0.00005 -0.00068 0.00087 0.00019 2.12706 A29 2.06655 -0.00007 0.00014 -0.00015 -0.00000 2.06654 A30 2.07198 0.00013 -0.00015 0.00073 0.00057 2.07256 A31 2.13443 -0.00005 0.00017 -0.00043 -0.00027 2.13417 A32 2.07495 -0.00008 -0.00008 -0.00020 -0.00028 2.07467 A33 2.06587 -0.00005 0.00010 -0.00017 -0.00007 2.06579 A34 2.08986 0.00016 -0.00022 0.00063 0.00040 2.09026 A35 2.12666 -0.00012 0.00014 -0.00052 -0.00038 2.12628 A36 2.07648 -0.00005 -0.00026 -0.00047 -0.00073 2.07575 A37 2.06268 -0.00000 0.00020 0.00011 0.00031 2.06299 A38 2.14311 0.00005 0.00006 0.00035 0.00040 2.14351 A39 2.07859 0.00017 0.00038 0.00123 0.00160 2.08019 A40 2.04878 0.00014 -0.00030 0.00117 0.00087 2.04965 A41 2.09108 -0.00007 0.00055 -0.00047 0.00007 2.09115 A42 2.14232 -0.00007 -0.00022 -0.00086 -0.00108 2.14124 A43 2.22120 0.00033 0.00030 0.00030 0.00059 2.22179 A44 2.04717 -0.00015 -0.00022 0.00016 -0.00006 2.04711 A45 2.01481 -0.00018 -0.00007 -0.00046 -0.00053 2.01427 A46 1.96835 -0.00007 -0.00019 0.00020 0.00001 1.96836 A47 2.19459 0.00024 0.00023 0.00012 0.00035 2.19494 A48 2.11872 -0.00016 -0.00001 -0.00034 -0.00035 2.11837 A49 1.95094 0.00006 -0.00013 0.00026 0.00013 1.95107 A50 2.10238 -0.00005 0.00029 -0.00044 -0.00016 2.10222 A51 2.22976 -0.00001 -0.00017 0.00019 0.00001 2.22977 A52 1.99904 -0.00004 0.00013 -0.00007 0.00006 1.99910 A53 2.09875 0.00007 -0.00011 0.00008 -0.00003 2.09872 A54 2.18530 -0.00002 -0.00001 -0.00002 -0.00004 2.18527 A55 2.12097 -0.00005 0.00014 -0.00026 -0.00012 2.12085 A56 2.07896 0.00004 -0.00003 0.00016 0.00013 2.07909 A57 2.08325 0.00001 -0.00011 0.00010 -0.00001 2.08324 A58 2.10368 -0.00002 0.00006 -0.00005 0.00001 2.10368 A59 2.10755 0.00004 -0.00012 0.00021 0.00009 2.10764 A60 2.07189 -0.00002 0.00006 -0.00016 -0.00010 2.07179 A61 2.08782 -0.00004 0.00012 -0.00022 -0.00010 2.08772 A62 2.10163 -0.00002 0.00008 -0.00017 -0.00009 2.10155 A63 2.09373 0.00006 -0.00021 0.00039 0.00019 2.09391 A64 2.09998 0.00009 -0.00023 0.00040 0.00017 2.10015 A65 2.09094 0.00003 0.00010 -0.00015 -0.00004 2.09090 A66 2.09226 -0.00012 0.00013 -0.00026 -0.00013 2.09214 A67 2.08708 -0.00007 0.00017 -0.00030 -0.00013 2.08695 A68 2.09322 0.00007 -0.00022 0.00041 0.00019 2.09341 A69 2.10288 -0.00000 0.00005 -0.00011 -0.00005 2.10283 A70 2.10455 0.00003 -0.00001 0.00007 0.00006 2.10462 A71 2.07908 0.00003 -0.00018 0.00025 0.00007 2.07915 A72 2.09955 -0.00006 0.00019 -0.00032 -0.00013 2.09942 A73 3.14633 -0.00040 -0.00138 -0.00384 -0.00522 3.14111 A74 3.14040 0.00007 0.00007 0.00237 0.00244 3.14284 D1 -0.00613 -0.00006 -0.00174 0.00045 -0.00129 -0.00742 D2 3.07652 -0.00005 -0.00119 0.00007 -0.00112 3.07541 D3 -0.00011 0.00004 0.00191 -0.00109 0.00082 0.00071 D4 3.12674 0.00001 0.00033 -0.00028 0.00005 3.12678 D5 -2.88333 -0.00001 0.00193 -0.00036 0.00157 -2.88176 D6 -0.81788 0.00004 0.00154 -0.00001 0.00154 -0.81635 D7 1.28835 0.00012 0.00130 0.00102 0.00232 1.29067 D8 0.00443 -0.00008 -0.00042 -0.00115 -0.00157 0.00286 D9 3.13525 0.00002 -0.00014 0.00057 0.00043 3.13567 D10 -0.01130 0.00005 0.00029 0.00063 0.00093 -0.01037 D11 3.12916 0.00004 -0.00037 0.00124 0.00087 3.13003 D12 -0.01099 -0.00004 -0.00015 -0.00069 -0.00084 -0.01183 D13 -3.03122 -0.00001 0.00008 -0.00006 0.00002 -3.03120 D14 0.00403 0.00008 0.00036 0.00116 0.00152 0.00555 D15 -3.12699 -0.00003 0.00009 -0.00053 -0.00044 -3.12743 D16 0.01477 0.00000 -0.00011 0.00005 -0.00005 0.01472 D17 -3.12575 0.00001 0.00052 -0.00052 -0.00000 -3.12575 D18 3.02266 -0.00003 -0.00039 -0.00064 -0.00103 3.02164 D19 -0.11786 -0.00003 0.00023 -0.00121 -0.00098 -0.11883 D20 1.75443 0.00008 -0.00052 0.00166 0.00114 1.75558 D21 -0.35471 -0.00001 -0.00011 0.00009 -0.00002 -0.35473 D22 -2.44360 0.00000 -0.00043 0.00047 0.00004 -2.44356 D23 -1.24037 0.00007 -0.00018 0.00228 0.00210 -1.23827 D24 2.93368 -0.00002 0.00023 0.00070 0.00093 2.93461 D25 0.84478 -0.00001 -0.00010 0.00108 0.00099 0.84577 D26 0.01089 0.00006 0.00105 0.00036 0.00141 0.01230 D27 -3.07466 0.00003 0.00051 0.00070 0.00122 -3.07344 D28 -0.01118 -0.00003 0.00043 -0.00123 -0.00079 -0.01198 D29 -3.13882 -0.00002 -0.00040 -0.00021 -0.00062 -3.13944 D30 1.20907 -0.00005 -0.00241 -0.00175 -0.00416 1.20491 D31 -0.88880 -0.00007 -0.00191 -0.00212 -0.00403 -0.89284 D32 -2.95055 -0.00008 -0.00185 -0.00319 -0.00504 -2.95559 D33 -2.99381 0.00002 -0.00266 -0.00027 -0.00293 -2.99674 D34 1.19150 0.00000 -0.00215 -0.00065 -0.00280 1.18870 D35 -0.87025 -0.00001 -0.00210 -0.00171 -0.00381 -0.87405 D36 -0.89222 0.00003 -0.00256 -0.00051 -0.00307 -0.89530 D37 -2.99009 0.00000 -0.00206 -0.00088 -0.00294 -2.99304 D38 1.23134 -0.00000 -0.00200 -0.00195 -0.00395 1.22739 D39 -0.07911 0.00004 0.00003 -0.00411 -0.00408 -0.08319 D40 -3.11558 0.00004 0.00079 -0.00463 -0.00384 -3.11942 D41 1.93964 -0.00005 -0.00007 -0.00489 -0.00496 1.93468 D42 -1.09683 -0.00005 0.00069 -0.00541 -0.00472 -1.10155 D43 -2.23708 -0.00008 0.00009 -0.00446 -0.00437 -2.24145 D44 1.00963 -0.00009 0.00085 -0.00498 -0.00413 1.00550 D45 0.13592 -0.00005 0.00084 0.00052 0.00136 0.13728 D46 -3.00994 -0.00007 0.00087 -0.00007 0.00080 -3.00914 D47 -1.90912 0.00013 0.00020 0.00257 0.00277 -1.90636 D48 1.22820 0.00011 0.00023 0.00198 0.00221 1.23041 D49 2.29038 0.00005 0.00039 0.00152 0.00190 2.29228 D50 -0.85549 0.00004 0.00041 0.00093 0.00134 -0.85414 D51 -3.06534 -0.00001 0.00087 -0.00086 0.00002 -3.06532 D52 0.01077 0.00002 -0.00042 0.00082 0.00041 0.01118 D53 -0.02523 0.00000 0.00009 -0.00029 -0.00020 -0.02543 D54 3.05087 0.00003 -0.00120 0.00139 0.00019 3.05106 D55 0.01622 0.00010 -0.00156 0.00439 0.00284 0.01905 D56 3.10946 -0.00000 -0.00084 0.00045 -0.00039 3.10907 D57 -3.02133 0.00009 -0.00082 0.00391 0.00309 -3.01825 D58 0.07191 -0.00001 -0.00010 -0.00004 -0.00014 0.07177 D59 3.13470 0.00006 -0.00027 0.00163 0.00136 3.13606 D60 -0.05008 -0.00000 0.00012 -0.00016 -0.00004 -0.05013 D61 0.05633 0.00003 0.00096 0.00002 0.00098 0.05731 D62 -3.12845 -0.00003 0.00135 -0.00177 -0.00042 -3.12887 D63 -3.10402 -0.00005 0.00005 -0.00095 -0.00090 -3.10492 D64 0.08235 -0.00004 0.00019 -0.00075 -0.00057 0.08178 D65 0.08134 0.00001 -0.00035 0.00088 0.00053 0.08188 D66 -3.01547 0.00003 -0.00022 0.00108 0.00086 -3.01461 D67 -0.03516 -0.00002 0.00034 -0.00118 -0.00083 -0.03600 D68 3.05948 -0.00004 0.00021 -0.00139 -0.00118 3.05829 D69 3.05100 -0.00008 0.00059 -0.00322 -0.00263 3.04837 D70 -0.04112 0.00002 -0.00012 0.00077 0.00065 -0.04046 D71 0.06946 -0.00001 -0.00075 0.00043 -0.00032 0.06914 D72 -3.13580 0.00001 -0.00015 0.00004 -0.00012 -3.13592 D73 -3.06793 0.00001 -0.00078 0.00101 0.00023 -3.06770 D74 0.00999 0.00003 -0.00018 0.00061 0.00043 0.01043 D75 0.00644 -0.00002 -0.00180 0.00158 -0.00022 0.00623 D76 3.13328 -0.00002 -0.00092 0.00051 -0.00040 3.13288 D77 -3.11907 0.00002 -0.00008 0.00070 0.00063 -3.11845 D78 0.00776 0.00001 0.00081 -0.00036 0.00044 0.00820 D79 -2.97605 -0.00001 0.00035 -0.00095 -0.00061 -2.97666 D80 0.16288 -0.00001 0.00027 -0.00078 -0.00051 0.16237 D81 0.18108 -0.00001 -0.00059 0.00017 -0.00041 0.18067 D82 -2.96317 -0.00001 -0.00067 0.00035 -0.00032 -2.96349 D83 -3.13940 -0.00000 0.00003 -0.00002 0.00001 -3.13939 D84 0.01545 -0.00001 0.00013 -0.00018 -0.00006 0.01540 D85 0.00486 -0.00000 0.00011 -0.00019 -0.00009 0.00477 D86 -3.12347 -0.00001 0.00021 -0.00036 -0.00015 -3.12362 D87 3.13944 0.00000 -0.00001 0.00004 0.00004 3.13948 D88 0.00022 0.00001 -0.00011 0.00017 0.00006 0.00028 D89 -0.00475 0.00000 -0.00009 0.00021 0.00013 -0.00463 D90 3.13921 0.00001 -0.00019 0.00034 0.00015 3.13936 D91 -0.00165 0.00000 -0.00006 0.00010 0.00004 -0.00161 D92 -3.13883 -0.00000 0.00000 -0.00007 -0.00007 -3.13890 D93 3.12695 0.00000 -0.00015 0.00026 0.00011 3.12706 D94 -0.01023 0.00000 -0.00009 0.00009 -0.00000 -0.01023 D95 -0.00172 -0.00000 -0.00002 -0.00002 -0.00004 -0.00176 D96 -3.14141 -0.00000 0.00004 -0.00020 -0.00017 -3.14158 D97 3.13548 0.00000 -0.00007 0.00014 0.00007 3.13555 D98 -0.00421 -0.00000 -0.00002 -0.00003 -0.00006 -0.00427 D99 0.00183 0.00000 0.00004 0.00004 0.00008 0.00191 D100 -3.14158 -0.00000 0.00007 -0.00011 -0.00004 3.14157 D101 3.14152 0.00001 -0.00001 0.00022 0.00021 -3.14146 D102 -0.00189 0.00000 0.00002 0.00007 0.00009 -0.00180 D103 0.00143 -0.00000 0.00001 -0.00014 -0.00012 0.00131 D104 3.14063 -0.00001 0.00012 -0.00027 -0.00015 3.14048 D105 -3.13833 -0.00000 -0.00002 0.00001 -0.00000 -3.13833 D106 0.00087 -0.00000 0.00009 -0.00012 -0.00003 0.00084 Item Value Threshold Converged? Maximum Force 0.000883 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.025480 0.000006 NO RMS Displacement 0.005356 0.000004 NO Predicted change in Energy=-8.960975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179030 5.334806 7.760193 2 9 0 -0.084785 7.418454 1.261357 3 9 0 2.970811 10.137150 4.860703 4 8 0 2.673398 5.907866 5.073604 5 1 0 1.723855 5.734152 5.013010 6 7 0 4.850935 6.182465 1.567328 7 7 0 4.826564 8.199590 2.592393 8 7 0 4.676205 7.204424 3.494383 9 7 0 1.862960 7.716674 8.778053 10 7 0 -0.056657 9.149709 15.989356 11 6 0 4.930862 7.534899 1.456385 12 6 0 4.682286 6.013746 2.866043 13 6 0 4.389524 7.494698 4.874117 14 6 0 2.880913 7.299804 5.168983 15 6 0 2.043327 8.090386 4.114716 16 6 0 1.295590 7.389161 3.165285 17 6 0 0.630031 8.104215 2.178523 18 6 0 0.640859 9.501847 2.146585 19 6 0 1.414590 10.186822 3.067840 20 6 0 2.113100 9.480093 4.010197 21 6 0 2.521585 7.830719 6.498777 22 6 0 2.176388 7.107019 7.623820 23 6 0 1.765506 5.492907 9.386134 24 6 0 1.641050 6.840567 9.763979 25 6 0 1.281158 7.313798 11.107469 26 6 0 1.233620 6.441025 12.203534 27 6 0 0.888805 6.909235 13.462488 28 6 0 0.587685 8.267013 13.638167 29 6 0 0.636025 9.149878 12.549339 30 6 0 0.981606 8.671317 11.295672 31 6 0 0.231683 8.753973 14.934579 32 1 0 5.077616 8.044881 0.514008 33 1 0 4.561496 5.078704 3.392136 34 1 0 1.265355 6.306357 3.137213 35 1 0 0.002326 10.005707 1.420130 36 1 0 2.529052 8.908299 6.622699 37 1 0 1.614351 4.615441 10.001464 38 1 0 1.477133 5.390136 12.087032 39 1 0 0.855065 6.232550 14.309803 40 1 0 0.401717 10.199629 12.692433 41 1 0 1.021598 9.343591 10.445428 42 1 0 4.685903 8.523503 5.065715 43 1 0 4.954876 6.818785 5.519926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.190363 0.000000 3 F 5.665375 5.448235 0.000000 4 O 2.791158 4.941930 4.245071 0.000000 5 H 2.813126 4.492544 4.578699 0.967201 0.000000 6 N 6.797734 5.097315 5.479116 4.136550 4.674649 7 N 6.474765 5.148124 3.513287 4.005562 4.643767 8 N 5.284742 5.263007 3.657332 2.861161 3.631019 9 N 2.609451 7.770673 4.736209 4.201374 4.257381 10 N 9.341890 14.829430 11.575299 11.709671 11.632559 11 C 7.221565 5.020788 4.711994 4.563733 5.116362 12 C 5.538949 5.222374 4.889813 2.986664 3.666053 13 C 4.228576 5.751286 2.999246 2.345831 3.197593 14 C 3.326895 4.907035 2.855460 1.410550 1.953043 15 C 4.571776 3.622432 2.367693 2.465734 2.541816 16 C 5.110188 2.351858 3.637616 2.781055 2.517251 17 C 6.420597 1.349972 4.099532 4.169027 3.853306 18 C 7.158408 2.377123 3.633004 5.061161 4.856418 19 C 6.792982 3.629789 2.374583 4.890516 4.868839 20 C 5.590190 4.078869 1.375046 3.769028 3.897335 21 C 2.817464 5.864614 2.864387 2.398235 2.690626 22 C 1.777454 6.759499 4.177035 2.861571 2.984272 23 C 1.685135 8.552386 6.595550 4.426554 4.379971 24 C 2.563571 8.695231 6.056224 4.892371 4.878803 25 C 3.990844 9.940959 7.060335 6.350001 6.311394 26 C 4.675553 11.064574 8.402163 7.293362 7.241798 27 C 6.054723 12.250501 9.420451 8.634865 8.571570 28 C 6.758757 12.424077 9.285504 9.125104 9.060883 29 C 6.314393 11.442724 8.095744 8.399295 8.345467 30 C 5.006570 10.168300 6.893071 7.015194 6.974934 31 C 8.182584 13.741935 10.530859 10.549935 10.477759 32 H 8.261569 5.253697 5.264026 5.580055 6.068624 33 H 4.982134 5.621617 5.502258 2.660781 3.333024 34 H 4.811513 2.564853 4.533649 2.427136 2.014015 35 H 8.170175 2.593583 4.546067 6.105309 5.841116 36 H 3.766465 6.147827 2.193139 3.379812 3.648924 37 H 2.420670 9.334529 7.665291 5.203437 5.113529 38 H 4.383748 11.124248 8.774112 7.133531 7.086678 39 H 6.742123 13.135891 10.440679 9.419084 9.350592 40 H 7.152086 11.774596 8.242582 9.034729 8.981206 41 H 4.961904 9.448671 5.968109 6.587043 6.559906 42 H 4.869540 6.201108 2.363774 3.300272 4.069027 43 H 3.863459 6.625194 3.922070 2.496822 3.445706 6 7 8 9 10 6 N 0.000000 7 N 2.262773 0.000000 8 N 2.188258 1.351498 0.000000 9 N 7.954644 6.875940 6.007822 0.000000 10 N 15.520435 14.290808 13.502166 7.598777 0.000000 11 C 1.359329 1.320305 2.080264 7.940523 15.449603 12 C 1.320444 2.207626 1.346314 6.767601 14.300811 13 C 3.587438 2.427785 1.438788 4.655483 12.085369 14 C 4.254569 3.351714 2.456920 3.772982 11.363623 15 C 4.244056 3.174240 2.846364 4.681763 12.105337 16 C 4.080449 3.667803 3.401616 5.650871 13.014796 17 C 4.677897 4.217971 4.348866 6.724886 13.867361 18 C 5.392455 4.406216 4.835155 6.975439 13.864806 19 C 5.485880 3.977023 4.440131 6.237724 13.046292 20 C 4.933326 3.318546 3.466157 5.089663 12.178557 21 C 5.697526 4.550695 3.749802 2.375268 9.922609 22 C 6.684991 5.790717 4.828128 1.342450 8.896138 23 C 8.433807 7.927870 6.790743 2.307466 7.764987 24 C 8.827319 7.964050 6.975127 1.337482 6.853442 25 C 10.248781 9.266124 8.336510 2.434539 5.384528 26 C 11.237469 10.410371 9.395929 3.709079 4.830552 27 C 12.558723 11.633139 10.667458 4.852305 3.506948 28 C 12.970189 11.831389 10.988242 5.054691 2.592763 29 C 12.131594 10.844558 10.104458 4.216875 3.509064 30 C 10.761355 9.526452 8.755681 2.833113 4.830893 31 C 14.374754 13.181420 12.370650 6.452896 1.162885 32 H 2.151618 2.099202 3.122521 8.873341 16.342210 33 H 2.152205 3.232611 2.131267 6.576404 14.021069 34 H 3.916156 4.069812 3.545137 5.845101 13.229133 35 H 6.176395 5.282948 5.830511 7.927210 14.594471 36 H 6.195005 4.692994 4.159305 2.551313 9.720002 37 H 9.168735 8.835088 7.643291 3.343081 7.694589 38 H 11.075852 10.452745 9.346621 4.063370 5.631610 39 H 13.354406 12.527560 11.511689 5.815388 3.487399 40 H 12.637291 11.206705 10.575757 4.860315 3.490292 41 H 10.172374 8.800946 8.139362 2.476870 5.651139 42 H 4.212648 2.498405 2.051621 4.733016 11.925182 43 H 4.004839 3.239372 2.080673 4.580562 11.838820 11 12 13 14 15 11 C 0.000000 12 C 2.088740 0.000000 13 C 3.460572 2.512228 0.000000 14 C 4.247464 3.194123 1.549463 0.000000 15 C 3.963981 3.582697 2.536961 1.561425 0.000000 16 C 4.019550 3.667563 3.536053 2.556569 1.397228 17 C 4.398040 4.611238 4.665997 3.828368 2.397174 18 C 4.769631 5.386798 5.051788 4.359097 2.798693 19 C 4.689739 5.304066 4.400045 3.860023 2.426171 20 C 4.271478 4.463784 3.141697 2.585727 1.395378 21 C 5.596234 4.600736 2.498324 1.476258 2.445384 22 C 6.768121 5.487368 3.550934 2.561200 3.646714 23 C 8.778960 7.161736 5.590254 4.721586 5.883190 24 C 8.962203 7.583816 5.647367 4.781438 5.799831 25 C 10.320497 9.009934 6.967736 6.150205 7.076905 26 C 11.417854 9.963162 8.049243 7.275712 8.294877 27 C 12.683698 11.290573 9.292896 8.538341 9.492570 28 C 12.953571 11.742300 9.584311 8.827313 9.635674 29 C 12.004475 10.953254 8.702724 7.932966 8.616606 30 C 10.663003 9.582085 7.364421 6.559323 7.282229 31 C 14.325856 13.151664 10.958390 10.222519 10.990534 32 H 1.081523 3.132709 4.448227 5.200908 4.708936 33 H 3.149041 1.079661 2.839520 3.303760 3.991681 34 H 4.215500 3.440141 3.766885 2.779399 2.177960 35 H 5.513318 6.318896 6.122312 5.446290 3.885221 36 H 5.860522 5.208389 2.918417 2.196440 2.682329 37 H 9.619816 7.891876 6.502415 5.671231 6.849311 38 H 11.381516 9.782051 8.058371 7.312785 8.436216 39 H 13.546904 12.068767 10.154683 9.423252 10.430883 40 H 12.404141 11.506642 9.183971 8.435502 8.984488 41 H 9.967778 9.051827 6.767631 5.956088 6.533939 42 H 3.750281 3.337281 1.087653 2.183138 2.841689 43 H 4.126229 2.786662 1.092498 2.157745 3.474003 16 17 18 19 20 16 C 0.000000 17 C 1.388514 0.000000 18 C 2.435132 1.398039 0.000000 19 C 2.801886 2.396596 1.384399 0.000000 20 C 2.398791 2.729022 2.375082 1.369459 0.000000 21 C 3.579135 4.724126 5.027064 4.306737 3.013358 22 C 4.553454 5.747771 6.171965 5.551799 4.323628 23 C 6.520396 7.749702 8.351497 7.878884 6.702177 24 C 6.630465 7.756166 8.130651 7.489124 6.347908 25 C 7.942555 8.987480 9.246350 8.538600 7.467010 26 C 9.088055 10.179949 10.529113 9.875457 8.782949 27 C 10.316404 11.350013 11.611752 10.911816 9.871880 28 C 10.533424 11.460878 11.557859 10.775029 9.823251 29 C 9.570560 10.423400 10.408708 9.569756 8.672240 30 C 8.236850 9.141532 9.193023 8.377436 7.417044 31 C 11.895835 12.778804 12.816378 12.011320 11.108965 32 H 4.665079 4.749226 4.947006 4.952548 4.803284 33 H 4.006971 5.107151 6.040445 6.008415 5.074335 34 H 1.083589 2.134248 3.403307 3.883953 3.399025 35 H 3.400649 2.141226 1.090567 2.177669 3.382319 36 H 3.972773 4.899340 4.894198 3.938740 2.706498 37 H 7.384340 8.621997 9.301816 8.896928 7.733620 38 H 9.144759 10.308363 10.789717 10.215572 9.075652 39 H 11.213033 12.276878 12.596748 11.930258 10.872492 40 H 9.973178 10.723114 10.571613 9.677751 8.878501 41 H 7.542900 8.368458 8.309079 7.436012 6.528568 42 H 4.048777 4.996177 5.083390 4.178471 2.940834 43 H 4.388626 5.614409 6.098278 5.467177 4.175828 21 22 23 24 25 21 C 0.000000 22 C 1.381530 0.000000 23 C 3.791287 2.424857 0.000000 24 C 3.523818 2.222131 1.405149 0.000000 25 C 4.800616 3.602778 2.552103 1.469161 0.000000 26 C 6.011187 4.722938 3.019863 2.505407 1.401910 27 C 7.211684 5.982227 4.403550 3.774859 2.421513 28 C 7.409536 6.327870 5.211786 4.260711 2.791766 29 C 6.473393 5.550381 4.965383 3.755159 2.422060 30 C 5.107675 4.166177 3.789871 2.476408 1.402858 31 C 8.789700 7.742192 6.616072 5.690566 4.221644 32 H 6.511269 7.736029 9.808021 9.940942 11.276923 33 H 4.624504 5.264024 6.627001 7.227279 8.676556 34 H 3.898962 4.647653 6.321461 6.658870 8.033690 35 H 6.072058 7.184338 9.323700 9.073221 10.135400 36 H 1.084707 2.090747 4.459201 3.864156 4.920654 37 H 4.840445 3.489562 1.082325 2.237923 2.935200 38 H 6.186754 4.832898 2.718192 2.743573 2.167585 39 H 8.145156 6.871169 5.061472 4.653168 3.406699 40 H 6.961821 6.197139 5.911409 4.625482 3.407865 41 H 4.484952 3.781172 4.062421 2.667062 2.150750 42 H 2.686613 3.853310 6.031522 5.846118 7.039778 43 H 2.811239 3.497062 5.184362 5.384599 6.705362 26 27 28 29 30 26 C 0.000000 27 C 1.386753 0.000000 28 C 2.410318 1.401819 0.000000 29 C 2.795458 2.432739 1.402617 0.000000 30 C 2.421142 2.794394 2.409548 1.385687 0.000000 31 C 3.716479 2.449882 1.429879 2.451449 3.716297 32 H 12.409419 13.656463 13.872721 12.876255 11.550498 33 H 9.516902 10.874351 11.442799 10.762813 9.390866 34 H 9.067377 10.349713 10.703899 9.852400 8.499059 35 H 11.423872 12.465648 12.355005 11.180041 10.013287 36 H 6.237892 7.312276 7.307321 6.226313 4.928227 37 H 2.885624 4.215044 5.254867 5.292439 4.304123 38 H 1.085006 2.132058 3.387264 3.880315 3.411443 39 H 2.150148 1.084889 2.159079 3.414383 3.879251 40 H 3.880488 3.414225 2.159630 1.085059 2.150105 41 H 3.400114 3.878966 3.397188 2.147705 1.084650 42 H 8.197770 9.355727 9.505163 8.532203 7.249554 43 H 7.659052 8.923307 9.331429 8.573163 7.251068 31 32 33 34 35 31 C 0.000000 32 H 15.229536 0.000000 33 H 12.864015 4.165118 0.000000 34 H 12.092856 4.943380 3.526565 0.000000 35 H 13.574232 5.515838 6.996442 4.269521 0.000000 36 H 8.624910 6.675087 5.406770 4.529420 5.886882 37 H 6.585958 10.666166 7.251448 7.078061 10.261233 38 H 4.579855 12.407499 9.231008 8.999087 11.715858 39 H 2.671427 14.540924 11.587254 11.180365 13.457621 40 H 2.673210 13.221990 11.402770 10.354017 11.281043 41 H 4.596096 10.806065 8.970455 7.917967 9.106773 42 H 10.829944 4.593534 3.831838 4.509435 6.117444 43 H 10.709305 5.155346 2.776711 4.421818 7.175831 36 37 38 39 40 36 H 0.000000 37 H 5.539076 0.000000 38 H 6.583535 2.229029 0.000000 39 H 8.309840 4.664048 2.457101 0.000000 40 H 6.560088 6.316245 4.965304 4.308030 0.000000 41 H 4.132209 4.785798 4.304901 4.963840 2.483161 42 H 2.687801 7.004927 8.331451 10.265328 8.906766 43 H 3.386266 6.008163 7.567207 9.716690 9.143644 41 42 43 41 H 0.000000 42 H 6.560563 0.000000 43 H 6.790132 1.784577 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392433 0.0578716 0.0549891 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1778557409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1331037946 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= -0.002183 0.002111 -0.001711 Rot= 1.000000 -0.000055 0.000006 0.000076 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2808 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3075 3052. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026482 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067006 -0.000044125 0.000094539 2 9 -0.000034805 -0.000072206 -0.000028258 3 9 0.000022071 -0.000041721 -0.000031491 4 8 -0.000185339 -0.000178973 0.000086442 5 1 0.000142958 0.000006988 -0.000018717 6 7 0.000075199 -0.000075511 -0.000077614 7 7 0.000028235 0.000032950 0.000003385 8 7 -0.000001699 0.000030259 -0.000056413 9 7 -0.000008202 0.000059463 -0.000041448 10 7 -0.000071557 0.000036772 0.000047841 11 6 -0.000075839 0.000045821 0.000045701 12 6 -0.000064713 0.000012979 0.000017335 13 6 -0.000028205 -0.000040197 0.000070252 14 6 -0.000171323 0.000235986 -0.000008993 15 6 0.000087617 -0.000078799 -0.000012133 16 6 0.000075739 0.000078082 -0.000030482 17 6 -0.000022032 -0.000021938 -0.000062140 18 6 -0.000031575 0.000043473 0.000011012 19 6 0.000047615 0.000017083 0.000097489 20 6 0.000041147 0.000031730 -0.000043360 21 6 0.000088827 -0.000066429 -0.000046198 22 6 0.000085593 -0.000007690 -0.000047263 23 6 0.000057763 0.000005835 -0.000112153 24 6 -0.000022499 -0.000024126 0.000104365 25 6 -0.000021758 0.000030465 0.000018577 26 6 0.000027233 -0.000064285 -0.000033845 27 6 -0.000020376 -0.000018027 0.000102171 28 6 -0.000047190 0.000000107 -0.000018150 29 6 -0.000023820 0.000080212 0.000009143 30 6 0.000026857 -0.000020453 -0.000015579 31 6 0.000138480 -0.000074012 -0.000068423 32 1 -0.000004709 -0.000008590 0.000009198 33 1 0.000023919 0.000049853 0.000003318 34 1 -0.000017188 0.000016760 0.000039160 35 1 0.000007637 -0.000025706 -0.000002248 36 1 -0.000037635 0.000004125 -0.000000250 37 1 0.000001241 -0.000007119 -0.000010897 38 1 -0.000016850 0.000034737 0.000017897 39 1 0.000002743 0.000004072 -0.000028319 40 1 0.000007164 -0.000021820 -0.000016768 41 1 -0.000009635 0.000001827 0.000018464 42 1 0.000003275 -0.000011201 -0.000007330 43 1 -0.000007358 0.000043346 0.000022182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235986 RMS 0.000058521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174846 RMS 0.000041708 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= -7.84D-06 DEPred=-8.96D-06 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 6.2494D-01 5.9417D-02 Trust test= 8.75D-01 RLast= 1.98D-02 DXMaxT set to 3.72D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00277 0.00816 0.01110 0.01160 0.01212 Eigenvalues --- 0.01305 0.01458 0.01574 0.01696 0.01750 Eigenvalues --- 0.01793 0.01800 0.01836 0.02020 0.02023 Eigenvalues --- 0.02063 0.02066 0.02103 0.02125 0.02132 Eigenvalues --- 0.02159 0.02166 0.02167 0.02183 0.02197 Eigenvalues --- 0.02200 0.02214 0.02241 0.02266 0.02298 Eigenvalues --- 0.02338 0.02446 0.02489 0.02518 0.02745 Eigenvalues --- 0.03254 0.04971 0.05499 0.06677 0.06961 Eigenvalues --- 0.07853 0.08430 0.09172 0.11652 0.12703 Eigenvalues --- 0.15668 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16025 0.16072 Eigenvalues --- 0.16125 0.17330 0.19142 0.21977 0.22050 Eigenvalues --- 0.22800 0.22975 0.23423 0.23554 0.23590 Eigenvalues --- 0.23714 0.24035 0.24305 0.24927 0.24978 Eigenvalues --- 0.24992 0.24999 0.25355 0.25565 0.25893 Eigenvalues --- 0.27020 0.27877 0.29410 0.32318 0.34344 Eigenvalues --- 0.34423 0.34493 0.34892 0.35034 0.35245 Eigenvalues --- 0.35295 0.35311 0.35374 0.35493 0.35563 Eigenvalues --- 0.35731 0.35768 0.35925 0.35987 0.36798 Eigenvalues --- 0.40027 0.40990 0.41546 0.41655 0.42311 Eigenvalues --- 0.43355 0.43443 0.44262 0.45344 0.45383 Eigenvalues --- 0.46279 0.46518 0.46663 0.46796 0.47989 Eigenvalues --- 0.48516 0.49478 0.51070 0.51468 0.52137 Eigenvalues --- 0.53419 0.53860 0.54211 0.55794 0.56532 Eigenvalues --- 0.59848 0.65173 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.14141676D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79537 0.31863 -0.05532 -0.13652 0.07784 Iteration 1 RMS(Cart)= 0.00592872 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35890 0.00003 -0.00014 0.00049 0.00035 3.35925 R2 3.18444 -0.00009 -0.00010 0.00001 -0.00009 3.18436 R3 2.55108 0.00007 0.00002 -0.00003 -0.00001 2.55106 R4 2.59846 -0.00003 0.00016 -0.00023 -0.00007 2.59839 R5 1.82775 -0.00014 -0.00001 -0.00022 -0.00022 1.82752 R6 2.66555 0.00017 -0.00004 0.00069 0.00065 2.66620 R7 2.56876 0.00005 -0.00001 0.00012 0.00011 2.56887 R8 2.49528 0.00004 0.00008 -0.00023 -0.00015 2.49512 R9 2.55396 -0.00000 0.00008 -0.00017 -0.00010 2.55387 R10 2.49502 -0.00001 0.00001 -0.00006 -0.00005 2.49497 R11 2.54417 -0.00002 -0.00003 0.00010 0.00008 2.54424 R12 2.71892 0.00003 0.00001 -0.00006 -0.00005 2.71887 R13 2.53686 0.00006 -0.00002 0.00005 0.00004 2.53690 R14 2.52747 0.00010 -0.00013 0.00028 0.00015 2.52763 R15 2.19753 0.00007 -0.00000 0.00006 0.00005 2.19758 R16 2.04378 -0.00001 0.00002 -0.00010 -0.00008 2.04370 R17 2.04026 -0.00004 -0.00000 -0.00011 -0.00011 2.04015 R18 2.92806 -0.00005 0.00007 -0.00021 -0.00013 2.92793 R19 2.05537 -0.00001 -0.00003 -0.00002 -0.00005 2.05532 R20 2.06452 -0.00002 0.00001 -0.00009 -0.00008 2.06444 R21 2.95067 -0.00008 0.00011 -0.00042 -0.00032 2.95035 R22 2.78972 -0.00007 -0.00009 0.00002 -0.00006 2.78966 R23 2.64038 -0.00004 0.00002 -0.00009 -0.00007 2.64031 R24 2.63688 -0.00003 0.00012 -0.00012 -0.00001 2.63688 R25 2.62391 0.00001 -0.00000 0.00004 0.00004 2.62395 R26 2.04769 -0.00002 0.00000 -0.00005 -0.00004 2.04764 R27 2.64191 0.00006 -0.00005 0.00029 0.00025 2.64216 R28 2.61614 0.00009 0.00004 -0.00003 0.00001 2.61615 R29 2.06087 -0.00002 0.00001 -0.00008 -0.00006 2.06081 R30 2.58790 -0.00004 0.00003 -0.00028 -0.00025 2.58765 R31 2.61071 0.00002 -0.00024 0.00028 0.00003 2.61075 R32 2.04980 0.00000 -0.00001 0.00004 0.00003 2.04983 R33 2.65535 0.00003 0.00010 -0.00014 -0.00004 2.65531 R34 2.04530 -0.00000 -0.00000 -0.00001 -0.00002 2.04528 R35 2.77631 0.00003 -0.00003 0.00016 0.00013 2.77645 R36 2.64923 0.00003 -0.00001 0.00009 0.00008 2.64930 R37 2.65102 -0.00000 0.00002 0.00006 0.00007 2.65109 R38 2.62058 0.00003 -0.00002 0.00002 -0.00001 2.62058 R39 2.05036 -0.00004 0.00001 -0.00011 -0.00010 2.05026 R40 2.64905 0.00000 0.00001 0.00004 0.00005 2.64911 R41 2.05014 -0.00003 0.00001 -0.00006 -0.00006 2.05009 R42 2.65056 0.00003 -0.00000 0.00008 0.00008 2.65064 R43 2.70208 -0.00005 0.00001 -0.00016 -0.00015 2.70193 R44 2.61857 0.00000 -0.00002 -0.00004 -0.00006 2.61851 R45 2.05046 -0.00002 0.00001 -0.00005 -0.00005 2.05042 R46 2.04969 -0.00001 0.00000 -0.00005 -0.00005 2.04964 A1 1.55091 0.00002 -0.00013 0.00005 -0.00008 1.55084 A2 1.90276 0.00004 0.00006 0.00009 0.00015 1.90291 A3 1.78740 -0.00006 0.00022 -0.00066 -0.00044 1.78696 A4 1.78475 -0.00002 0.00024 -0.00070 -0.00046 1.78429 A5 1.91690 0.00001 -0.00010 0.00030 0.00020 1.91710 A6 2.11019 -0.00005 0.00000 -0.00037 -0.00036 2.10983 A7 2.24834 0.00004 0.00014 -0.00003 0.00011 2.24845 A8 1.95526 -0.00001 -0.00020 0.00021 0.00001 1.95527 A9 2.01088 0.00004 -0.00028 0.00084 0.00056 2.01144 A10 2.15106 -0.00002 0.00014 -0.00041 -0.00027 2.15079 A11 2.12121 -0.00001 0.00013 -0.00043 -0.00029 2.12092 A12 1.92474 0.00003 -0.00008 0.00022 0.00014 1.92489 A13 2.21957 0.00001 0.00005 -0.00004 0.00001 2.21958 A14 2.13887 -0.00004 0.00003 -0.00018 -0.00015 2.13872 A15 1.92956 -0.00003 -0.00004 -0.00016 -0.00019 1.92936 A16 1.88122 -0.00003 -0.00013 -0.00022 -0.00035 1.88087 A17 1.91659 0.00007 0.00012 0.00052 0.00065 1.91723 A18 1.92918 -0.00000 -0.00015 -0.00008 -0.00023 1.92896 A19 1.88970 0.00002 0.00020 0.00004 0.00024 1.88994 A20 1.91778 -0.00002 -0.00000 -0.00010 -0.00010 1.91768 A21 1.82812 0.00012 0.00008 0.00004 0.00013 1.82824 A22 1.95526 0.00002 0.00024 0.00038 0.00062 1.95589 A23 1.96058 -0.00009 -0.00080 0.00059 -0.00021 1.96038 A24 1.90721 -0.00017 0.00027 -0.00091 -0.00064 1.90657 A25 1.94247 -0.00007 0.00008 -0.00068 -0.00061 1.94186 A26 1.87083 0.00017 0.00015 0.00050 0.00065 1.87147 A27 2.08492 0.00004 -0.00009 0.00060 0.00051 2.08542 A28 2.12706 -0.00005 0.00026 -0.00079 -0.00053 2.12652 A29 2.06654 0.00001 -0.00015 0.00011 -0.00004 2.06651 A30 2.07256 0.00006 -0.00003 0.00027 0.00024 2.07280 A31 2.13417 -0.00005 0.00005 -0.00015 -0.00010 2.13407 A32 2.07467 -0.00001 -0.00003 -0.00008 -0.00011 2.07456 A33 2.06579 -0.00002 -0.00002 -0.00006 -0.00008 2.06571 A34 2.09026 0.00009 -0.00007 0.00038 0.00031 2.09057 A35 2.12628 -0.00007 0.00011 -0.00036 -0.00025 2.12602 A36 2.07575 0.00001 0.00008 -0.00022 -0.00014 2.07560 A37 2.06299 -0.00003 -0.00001 -0.00001 -0.00003 2.06297 A38 2.14351 0.00002 -0.00005 0.00023 0.00018 2.14369 A39 2.08019 -0.00001 -0.00024 0.00057 0.00032 2.08051 A40 2.04965 -0.00004 0.00005 -0.00020 -0.00015 2.04950 A41 2.09115 0.00004 -0.00030 0.00061 0.00031 2.09146 A42 2.14124 0.00000 0.00026 -0.00044 -0.00017 2.14107 A43 2.22179 -0.00002 -0.00088 0.00101 0.00012 2.22192 A44 2.04711 0.00002 0.00047 -0.00049 -0.00002 2.04709 A45 2.01427 -0.00000 0.00041 -0.00052 -0.00011 2.01417 A46 1.96836 -0.00002 0.00025 -0.00030 -0.00005 1.96832 A47 2.19494 0.00002 -0.00053 0.00068 0.00015 2.19509 A48 2.11837 0.00000 0.00023 -0.00032 -0.00009 2.11828 A49 1.95107 0.00005 0.00005 0.00012 0.00017 1.95124 A50 2.10222 -0.00004 -0.00002 -0.00009 -0.00010 2.10212 A51 2.22977 -0.00001 -0.00000 -0.00008 -0.00008 2.22969 A52 1.99910 -0.00004 0.00004 -0.00011 -0.00007 1.99902 A53 2.09872 0.00005 -0.00003 0.00016 0.00013 2.09886 A54 2.18527 -0.00000 -0.00002 -0.00003 -0.00006 2.18521 A55 2.12085 -0.00002 -0.00001 -0.00005 -0.00006 2.12079 A56 2.07909 0.00001 -0.00002 0.00007 0.00005 2.07914 A57 2.08324 0.00001 0.00003 -0.00002 0.00001 2.08325 A58 2.10368 -0.00000 -0.00002 0.00003 0.00001 2.10369 A59 2.10764 0.00002 0.00002 0.00007 0.00009 2.10773 A60 2.07179 -0.00001 0.00000 -0.00010 -0.00010 2.07169 A61 2.08772 -0.00003 0.00000 -0.00009 -0.00008 2.08763 A62 2.10155 -0.00000 -0.00001 -0.00003 -0.00004 2.10150 A63 2.09391 0.00003 0.00001 0.00012 0.00013 2.09404 A64 2.10015 0.00003 0.00001 0.00011 0.00012 2.10028 A65 2.09090 -0.00003 0.00001 -0.00011 -0.00010 2.09079 A66 2.09214 -0.00000 -0.00002 -0.00000 -0.00002 2.09212 A67 2.08695 -0.00002 -0.00001 -0.00008 -0.00009 2.08685 A68 2.09341 0.00003 0.00001 0.00012 0.00013 2.09353 A69 2.10283 -0.00000 0.00000 -0.00004 -0.00003 2.10280 A70 2.10462 0.00001 -0.00001 0.00004 0.00003 2.10465 A71 2.07915 0.00001 0.00002 0.00004 0.00005 2.07920 A72 2.09942 -0.00002 -0.00000 -0.00008 -0.00008 2.09933 A73 3.14111 0.00005 -0.00038 0.00125 0.00087 3.14198 A74 3.14284 -0.00009 -0.00108 -0.00250 -0.00358 3.13926 D1 -0.00742 -0.00002 0.00305 -0.00420 -0.00115 -0.00857 D2 3.07541 -0.00001 0.00226 -0.00307 -0.00081 3.07460 D3 0.00071 0.00001 -0.00311 0.00399 0.00089 0.00159 D4 3.12678 0.00001 -0.00085 0.00106 0.00022 3.12700 D5 -2.88176 0.00004 -0.00113 0.00273 0.00161 -2.88015 D6 -0.81635 -0.00008 -0.00063 0.00187 0.00124 -0.81510 D7 1.29067 0.00009 -0.00083 0.00321 0.00238 1.29305 D8 0.00286 0.00004 0.00127 -0.00046 0.00081 0.00367 D9 3.13567 0.00001 -0.00013 0.00039 0.00026 3.13594 D10 -0.01037 -0.00003 -0.00082 0.00016 -0.00066 -0.01103 D11 3.13003 -0.00000 -0.00029 0.00040 0.00010 3.13014 D12 -0.01183 0.00001 0.00057 -0.00042 0.00015 -0.01168 D13 -3.03120 0.00001 0.00017 0.00039 0.00055 -3.03065 D14 0.00555 -0.00003 -0.00116 0.00056 -0.00061 0.00494 D15 -3.12743 0.00000 0.00021 -0.00028 -0.00007 -3.12750 D16 0.01472 0.00001 0.00017 0.00018 0.00035 0.01507 D17 -3.12575 -0.00001 -0.00032 -0.00005 -0.00037 -3.12612 D18 3.02164 0.00000 0.00061 -0.00074 -0.00014 3.02150 D19 -0.11883 -0.00002 0.00011 -0.00097 -0.00086 -0.11969 D20 1.75558 -0.00005 -0.00019 -0.00092 -0.00111 1.75447 D21 -0.35473 -0.00000 0.00010 -0.00059 -0.00049 -0.35522 D22 -2.44356 -0.00000 0.00012 -0.00064 -0.00053 -2.44409 D23 -1.23827 -0.00004 -0.00066 0.00004 -0.00062 -1.23889 D24 2.93461 0.00001 -0.00037 0.00037 -0.00000 2.93461 D25 0.84577 0.00001 -0.00035 0.00032 -0.00004 0.84574 D26 0.01230 0.00002 -0.00210 0.00318 0.00108 0.01339 D27 -3.07344 0.00001 -0.00132 0.00207 0.00075 -3.07269 D28 -0.01198 -0.00001 -0.00031 -0.00009 -0.00040 -0.01238 D29 -3.13944 -0.00001 0.00057 -0.00119 -0.00063 -3.14006 D30 1.20491 0.00009 0.00480 0.00213 0.00693 1.21184 D31 -0.89284 0.00009 0.00434 0.00212 0.00645 -0.88638 D32 -2.95559 0.00003 0.00393 0.00249 0.00642 -2.94917 D33 -2.99674 0.00003 0.00451 0.00171 0.00622 -2.99052 D34 1.18870 0.00003 0.00405 0.00170 0.00575 1.19445 D35 -0.87405 -0.00004 0.00364 0.00207 0.00572 -0.86834 D36 -0.89530 0.00002 0.00454 0.00156 0.00611 -0.88919 D37 -2.99304 0.00002 0.00408 0.00155 0.00563 -2.98741 D38 1.22739 -0.00005 0.00368 0.00192 0.00560 1.23299 D39 -0.08319 0.00002 -0.00083 0.00073 -0.00009 -0.08328 D40 -3.11942 0.00004 -0.00100 0.00160 0.00060 -3.11882 D41 1.93468 0.00007 -0.00042 0.00045 0.00003 1.93471 D42 -1.10155 0.00009 -0.00060 0.00132 0.00072 -1.10083 D43 -2.24145 -0.00000 -0.00009 -0.00059 -0.00068 -2.24214 D44 1.00550 0.00001 -0.00026 0.00028 0.00001 1.00551 D45 0.13728 0.00001 -0.00111 0.00248 0.00137 0.13866 D46 -3.00914 -0.00000 -0.00098 0.00164 0.00066 -3.00847 D47 -1.90636 -0.00004 -0.00075 0.00250 0.00175 -1.90461 D48 1.23041 -0.00005 -0.00062 0.00166 0.00104 1.23145 D49 2.29228 0.00009 -0.00122 0.00369 0.00247 2.29475 D50 -0.85414 0.00008 -0.00109 0.00285 0.00176 -0.85238 D51 -3.06532 -0.00000 -0.00010 0.00014 0.00004 -3.06527 D52 0.01118 0.00003 -0.00025 0.00096 0.00071 0.01189 D53 -0.02543 -0.00003 0.00009 -0.00075 -0.00066 -0.02609 D54 3.05106 0.00001 -0.00006 0.00007 0.00001 3.05107 D55 0.01905 0.00003 -0.00056 0.00076 0.00020 0.01926 D56 3.10907 0.00001 -0.00001 0.00002 0.00000 3.10908 D57 -3.01825 0.00004 -0.00073 0.00159 0.00086 -3.01739 D58 0.07177 0.00003 -0.00019 0.00085 0.00066 0.07243 D59 3.13606 0.00002 -0.00043 0.00123 0.00080 3.13686 D60 -0.05013 0.00001 0.00012 0.00006 0.00018 -0.04994 D61 0.05731 -0.00001 -0.00028 0.00044 0.00016 0.05747 D62 -3.12887 -0.00002 0.00027 -0.00073 -0.00046 -3.12933 D63 -3.10492 -0.00000 0.00033 -0.00065 -0.00032 -3.10524 D64 0.08178 -0.00001 0.00013 -0.00072 -0.00060 0.08119 D65 0.08188 0.00001 -0.00023 0.00055 0.00032 0.08219 D66 -3.01461 -0.00000 -0.00043 0.00047 0.00004 -3.01457 D67 -0.03600 -0.00001 0.00013 -0.00047 -0.00034 -0.03634 D68 3.05829 -0.00000 0.00034 -0.00040 -0.00006 3.05823 D69 3.04837 -0.00003 0.00064 -0.00101 -0.00037 3.04800 D70 -0.04046 -0.00001 0.00008 -0.00023 -0.00015 -0.04061 D71 0.06914 -0.00003 0.00017 -0.00172 -0.00156 0.06758 D72 -3.13592 -0.00002 -0.00069 -0.00051 -0.00119 -3.13711 D73 -3.06770 -0.00002 0.00004 -0.00090 -0.00086 -3.06856 D74 0.01043 -0.00001 -0.00081 0.00032 -0.00049 0.00993 D75 0.00623 -0.00001 0.00269 -0.00318 -0.00049 0.00574 D76 3.13288 -0.00000 0.00177 -0.00202 -0.00025 3.13263 D77 -3.11845 0.00000 0.00023 0.00001 0.00024 -3.11821 D78 0.00820 0.00001 -0.00070 0.00118 0.00048 0.00868 D79 -2.97666 -0.00000 -0.00050 -0.00005 -0.00055 -2.97721 D80 0.16237 -0.00001 -0.00041 -0.00028 -0.00069 0.16167 D81 0.18067 -0.00001 0.00048 -0.00127 -0.00079 0.17987 D82 -2.96349 -0.00001 0.00056 -0.00150 -0.00094 -2.96443 D83 -3.13939 -0.00000 0.00004 -0.00021 -0.00017 -3.13957 D84 0.01540 -0.00001 0.00004 -0.00027 -0.00023 0.01516 D85 0.00477 -0.00000 -0.00005 0.00002 -0.00003 0.00475 D86 -3.12362 -0.00000 -0.00005 -0.00004 -0.00009 -3.12371 D87 3.13948 0.00000 -0.00007 0.00025 0.00019 3.13966 D88 0.00028 0.00001 -0.00007 0.00028 0.00021 0.00049 D89 -0.00463 0.00000 0.00002 0.00003 0.00004 -0.00458 D90 3.13936 0.00000 0.00002 0.00005 0.00007 3.13943 D91 -0.00161 -0.00000 0.00004 -0.00009 -0.00005 -0.00166 D92 -3.13890 0.00000 0.00002 -0.00002 -0.00000 -3.13890 D93 3.12706 0.00000 0.00003 -0.00002 0.00001 3.12707 D94 -0.01023 0.00000 0.00002 0.00004 0.00006 -0.01018 D95 -0.00176 0.00000 0.00001 0.00011 0.00011 -0.00165 D96 -3.14158 0.00001 0.00000 0.00022 0.00022 -3.14136 D97 3.13555 0.00000 0.00003 0.00004 0.00007 3.13561 D98 -0.00427 0.00001 0.00002 0.00015 0.00017 -0.00410 D99 0.00191 -0.00000 -0.00004 -0.00006 -0.00010 0.00181 D100 3.14157 -0.00000 -0.00001 -0.00001 -0.00003 3.14154 D101 -3.14146 -0.00001 -0.00003 -0.00017 -0.00020 3.14153 D102 -0.00180 -0.00000 -0.00001 -0.00013 -0.00013 -0.00194 D103 0.00131 0.00000 0.00003 -0.00001 0.00002 0.00133 D104 3.14048 0.00000 0.00002 -0.00003 -0.00001 3.14048 D105 -3.13833 -0.00000 0.00000 -0.00005 -0.00005 -3.13838 D106 0.00084 -0.00000 0.00000 -0.00008 -0.00008 0.00076 Item Value Threshold Converged? Maximum Force 0.000175 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.036360 0.000006 NO RMS Displacement 0.005931 0.000004 NO Predicted change in Energy=-2.055330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175163 5.332148 7.762239 2 9 0 -0.080264 7.415632 1.256331 3 9 0 2.973233 10.131448 4.859857 4 8 0 2.670361 5.903121 5.075084 5 1 0 1.721069 5.729694 5.011708 6 7 0 4.848594 6.195690 1.562768 7 7 0 4.825419 8.207268 2.599631 8 7 0 4.674309 7.206877 3.495620 9 7 0 1.860109 7.715122 8.778181 10 7 0 -0.054093 9.154153 15.989818 11 6 0 4.928935 7.548800 1.459965 12 6 0 4.679431 6.019814 2.860384 13 6 0 4.387392 7.489602 4.876847 14 6 0 2.878336 7.295402 5.169508 15 6 0 2.043562 8.086043 4.113303 16 6 0 1.296996 7.385576 3.162449 17 6 0 0.634107 8.100999 2.174129 18 6 0 0.646735 9.498742 2.141978 19 6 0 1.419905 10.182733 3.064444 20 6 0 2.115717 9.475589 4.008290 21 6 0 2.518064 7.827243 6.498640 22 6 0 2.173155 7.104433 7.624367 23 6 0 1.763817 5.491926 9.388519 24 6 0 1.639315 6.839879 9.765233 25 6 0 1.280753 7.314190 11.108775 26 6 0 1.233882 6.442105 12.205469 27 6 0 0.890549 6.911266 13.464469 28 6 0 0.590331 8.269357 13.639501 29 6 0 0.637926 9.151573 12.550062 30 6 0 0.982008 8.672006 11.296403 31 6 0 0.236139 8.757295 14.935953 32 1 0 5.075953 8.064122 0.520588 33 1 0 4.558239 5.081951 3.381218 34 1 0 1.265198 6.302827 3.134876 35 1 0 0.010209 10.003232 1.414250 36 1 0 2.525124 8.904942 6.621696 37 1 0 1.613257 4.615037 10.004801 38 1 0 1.476688 5.391052 12.089479 39 1 0 0.857337 6.235110 14.312188 40 1 0 0.404307 10.201521 12.692645 41 1 0 1.021404 9.343730 10.445729 42 1 0 4.684878 8.517002 5.074034 43 1 0 4.951453 6.809748 5.519568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.194073 0.000000 3 F 5.665158 5.448385 0.000000 4 O 2.791421 4.943329 4.244620 0.000000 5 H 2.815965 4.493334 4.578910 0.967083 0.000000 6 N 6.806348 5.086827 5.466075 4.143267 4.679076 7 N 6.476317 5.147512 3.498812 4.010141 4.646879 8 N 5.288135 5.259654 3.648002 2.865361 3.633486 9 N 2.609590 7.773864 4.736132 4.201521 4.259997 10 N 9.341861 14.835726 11.575657 11.709965 11.636022 11 C 7.226026 5.015105 4.696180 4.569300 5.120003 12 C 5.547289 5.213059 4.880014 2.992470 3.669369 13 C 4.227771 5.750962 2.996579 2.346149 3.197615 14 C 3.327321 4.907211 2.854478 1.410892 1.953359 15 C 4.573399 3.622482 2.367554 2.466383 2.542344 16 C 5.113297 2.351815 3.637413 2.782441 2.518242 17 C 6.424045 1.349965 4.099679 4.170436 3.854404 18 C 7.161279 2.377445 3.633149 5.062278 4.857496 19 C 6.794694 3.629962 2.374651 4.890950 4.869507 20 C 5.591401 4.079096 1.375010 3.769377 3.897990 21 C 2.817757 5.865367 2.863940 2.398322 2.691817 22 C 1.777641 6.762147 4.176776 2.861679 2.986683 23 C 1.685088 8.557673 6.595198 4.426808 4.383473 24 C 2.563664 8.699992 6.056111 4.892655 4.882130 25 C 3.990960 9.946522 7.060482 6.350398 6.314961 26 C 4.675501 11.070608 8.402060 7.293584 7.245348 27 C 6.054691 12.257059 9.420536 8.635153 8.575258 28 C 6.758779 12.430665 9.285890 9.125504 9.064615 29 C 6.314614 11.448914 8.096485 8.399912 8.349205 30 C 5.006854 10.173983 6.893771 7.015844 6.978596 31 C 8.182519 13.748899 10.531272 10.550283 10.481508 32 H 8.265577 5.248660 5.246382 5.585717 6.072476 33 H 4.993494 5.610430 5.495092 2.666005 3.335806 34 H 4.814846 2.564670 4.533352 2.428715 2.014647 35 H 8.173310 2.593992 4.546224 6.106474 5.842249 36 H 3.766718 6.147620 2.192988 3.379945 3.649762 37 H 2.420552 9.340614 7.664905 5.203723 5.117133 38 H 4.383646 11.130145 8.773736 7.133639 7.090080 39 H 6.741947 13.142608 10.440548 9.419202 9.354165 40 H 7.152316 11.780715 8.243595 9.035401 8.984870 41 H 4.962365 9.453902 5.969263 6.587919 6.563487 42 H 4.865018 6.204389 2.362633 3.300098 4.069046 43 H 3.862727 6.622723 3.922023 2.494578 3.443809 6 7 8 9 10 6 N 0.000000 7 N 2.263199 0.000000 8 N 2.188331 1.351448 0.000000 9 N 7.956249 6.870935 6.006953 0.000000 10 N 15.521876 14.282974 13.500173 7.598861 0.000000 11 C 1.359386 1.320279 2.079816 7.937357 15.444234 12 C 1.320362 2.207772 1.346354 6.770744 14.304278 13 C 3.587483 2.427472 1.438764 4.653862 12.082866 14 C 4.254393 3.350657 2.456677 3.772992 11.363679 15 C 4.236375 3.169326 2.841706 4.683196 12.107544 16 C 4.072918 3.666295 3.398409 5.653507 13.019013 17 C 4.665391 4.214196 4.343849 6.727963 13.872852 18 C 5.375989 4.397585 4.827664 6.978020 13.869844 19 C 5.468771 3.964346 4.430889 6.239365 13.049749 20 C 4.920054 3.306878 3.457785 5.090820 12.180658 21 C 5.697032 4.546491 3.748650 2.375244 9.922658 22 C 6.687808 5.787808 4.828335 1.342470 8.896221 23 C 8.441179 7.926884 6.792517 2.307462 7.764912 24 C 8.831472 7.960331 6.975237 1.337562 6.853390 25 C 10.252160 9.261089 8.335938 2.434762 5.384409 26 C 11.242506 10.406106 9.395897 3.709317 4.830671 27 C 12.562988 11.627877 10.666873 4.852579 3.507175 28 C 12.972292 11.824489 10.986631 5.054893 2.592709 29 C 12.132090 10.836876 10.102334 4.217133 3.508678 30 C 10.762262 9.519539 8.753965 2.833396 4.830540 31 C 14.376322 13.173794 12.368604 6.453027 1.162912 32 H 2.151481 2.098972 3.122019 8.868557 16.334094 33 H 2.152087 3.232625 2.131166 6.583365 14.029726 34 H 3.914554 4.072906 3.545347 5.847682 13.233296 35 H 6.158686 5.274170 5.822845 7.930010 14.600420 36 H 6.191228 4.685628 4.156293 2.551146 9.719886 37 H 9.177897 8.835080 7.645725 3.343061 7.694417 38 H 11.082817 10.449990 9.347536 4.063620 5.631773 39 H 13.359619 12.522742 11.511375 5.815602 3.487973 40 H 12.636160 11.197866 10.572893 4.860511 3.489766 41 H 10.171752 8.793368 8.137190 2.477197 5.650625 42 H 4.212396 2.497670 2.051324 4.726842 11.917137 43 H 4.005485 3.239595 2.081078 4.581994 11.839674 11 12 13 14 15 11 C 0.000000 12 C 2.088354 0.000000 13 C 3.460037 2.512307 0.000000 14 C 4.246160 3.194233 1.549392 0.000000 15 C 3.956540 3.575879 2.536194 1.561258 0.000000 16 C 4.014483 3.660248 3.535609 2.556766 1.397189 17 C 4.388679 4.600753 4.665366 3.828556 2.397329 18 C 4.754434 5.374167 5.050610 4.358977 2.798744 19 C 4.671750 5.291129 4.398152 3.859403 2.425936 20 C 4.256838 4.453391 3.139912 2.585194 1.395375 21 C 5.592681 4.601654 2.497720 1.476226 2.445805 22 C 6.766952 5.491207 3.549658 2.561265 3.648002 23 C 8.781268 7.169102 5.588295 4.721730 5.885202 24 C 8.961119 7.588923 5.645387 4.781565 5.801780 25 C 10.318130 9.014565 6.965551 6.150407 7.079142 26 C 11.416831 9.968989 8.046774 7.275788 8.297063 27 C 12.681606 11.295882 9.290299 8.538456 9.494938 28 C 12.949277 11.746086 9.581743 8.827475 9.638149 29 C 11.998829 10.955890 8.700510 7.933308 8.619168 30 C 10.658111 9.584961 7.362433 6.559721 7.284722 31 C 14.320791 13.155075 10.955618 10.222611 10.993048 32 H 1.081481 3.132263 4.447604 5.199319 4.701434 33 H 3.148646 1.079603 2.839520 3.304455 3.985488 34 H 4.216722 3.436922 3.767094 2.779775 2.177850 35 H 5.497289 6.305597 6.121082 5.446141 3.885232 36 H 5.853280 5.206963 2.918172 2.196412 2.682262 37 H 9.623664 7.900476 6.500374 5.671405 6.851480 38 H 11.382463 9.789234 8.055941 7.312808 8.438229 39 H 13.545602 12.074708 10.151882 9.423230 10.433137 40 H 12.396866 11.508115 9.181839 8.435871 8.987074 41 H 9.961653 9.053565 6.766100 5.956706 6.536528 42 H 3.749464 3.337098 1.087627 2.182891 2.843463 43 H 4.126388 2.787338 1.092454 2.157827 3.473088 16 17 18 19 20 16 C 0.000000 17 C 1.388535 0.000000 18 C 2.435091 1.398169 0.000000 19 C 2.801571 2.396613 1.384405 0.000000 20 C 2.398729 2.729251 2.375197 1.369326 0.000000 21 C 3.579979 4.725001 5.027553 4.306738 3.013432 22 C 4.555810 5.750383 6.174080 5.553037 4.324545 23 C 6.524399 7.754414 8.355525 7.881363 6.703750 24 C 6.634133 7.760524 8.134420 7.491555 6.349514 25 C 7.946663 8.992503 9.250821 8.541614 7.468982 26 C 9.092322 10.185256 10.533832 9.878524 8.784839 27 C 10.320939 11.355748 11.616940 10.915276 9.874012 28 C 10.537981 11.466691 11.563200 10.778730 9.825580 29 C 9.574988 10.428984 10.413876 9.573491 8.674718 30 C 8.241075 9.146746 9.197793 8.380883 7.419409 31 C 11.900522 12.784883 12.822017 12.015236 11.111372 32 H 4.660512 4.739784 4.930011 4.932180 4.787411 33 H 3.998782 5.096129 6.028566 5.997288 5.065884 34 H 1.083567 2.134182 3.403265 3.883628 3.398919 35 H 3.400609 2.141297 1.090534 2.177752 3.382397 36 H 3.972802 4.899298 4.893753 3.938059 2.706131 37 H 7.388754 8.627287 9.306380 8.899729 7.735345 38 H 9.148895 10.313483 10.794199 10.218351 9.077303 39 H 11.217556 12.282665 12.601971 11.933649 10.874491 40 H 9.977528 10.728661 10.576826 9.681634 8.881099 41 H 7.546952 8.373395 8.313645 7.439496 6.531120 42 H 4.051176 4.999125 5.085997 4.180091 2.941987 43 H 4.386644 5.612377 6.096671 5.465940 4.175173 21 22 23 24 25 21 C 0.000000 22 C 1.381548 0.000000 23 C 3.791305 2.424865 0.000000 24 C 3.523878 2.222225 1.405130 0.000000 25 C 4.800781 3.602982 2.552113 1.469232 0.000000 26 C 6.011291 4.723072 3.019748 2.505464 1.401951 27 C 7.211837 5.982406 4.403464 3.774929 2.421550 28 C 7.409690 6.328049 5.211721 4.260718 2.791701 29 C 6.473675 5.550692 4.965481 3.755260 2.422088 30 C 5.107996 4.166529 3.790008 2.476535 1.402896 31 C 8.789791 7.742304 6.615924 5.690494 4.221500 32 H 6.506614 7.733752 9.809518 9.938447 11.272784 33 H 4.627879 5.270993 6.638112 7.236441 8.685617 34 H 3.899798 4.649999 6.325681 6.662584 8.037796 35 H 6.072503 7.186580 9.328236 9.077429 10.140465 36 H 1.084724 2.090709 4.459100 3.864062 4.920653 37 H 4.840465 3.489562 1.082315 2.237854 2.935089 38 H 6.186838 4.833008 2.718052 2.743659 2.167633 39 H 8.145209 6.871248 5.061279 4.653175 3.406693 40 H 6.962101 6.197436 5.911498 4.625540 3.407856 41 H 4.485447 3.781675 4.062667 2.667238 2.150796 42 H 2.683348 3.848155 6.024820 5.839139 7.032277 43 H 2.813408 3.497993 5.183287 5.384872 6.705799 26 27 28 29 30 26 C 0.000000 27 C 1.386749 0.000000 28 C 2.410281 1.401848 0.000000 29 C 2.795554 2.432886 1.402657 0.000000 30 C 2.421219 2.794474 2.409490 1.385654 0.000000 31 C 3.716334 2.449763 1.429799 2.451400 3.716170 32 H 12.406808 13.652500 13.866103 12.868057 11.543314 33 H 9.527264 10.884406 11.451471 10.770254 9.398301 34 H 9.071716 10.354277 10.708400 9.856701 8.503160 35 H 11.429322 12.471689 12.361214 11.185958 10.018658 36 H 6.237899 7.312327 7.307323 6.226385 4.928322 37 H 2.885315 4.214769 5.254662 5.292427 4.304150 38 H 1.084952 2.131949 3.387157 3.880358 3.411501 39 H 2.150093 1.084858 2.159157 3.414526 3.879300 40 H 3.880560 3.414370 2.159723 1.085034 2.150034 41 H 3.400185 3.879020 3.397099 2.147603 1.084625 42 H 8.189745 9.347445 9.497044 8.524757 7.242454 43 H 7.658771 8.923156 9.331835 8.574294 7.252332 31 32 33 34 35 31 C 0.000000 32 H 15.221926 0.000000 33 H 12.872474 4.164682 0.000000 34 H 12.097470 4.945555 3.520702 0.000000 35 H 13.580863 5.497321 6.983734 4.269490 0.000000 36 H 8.624855 6.666125 5.408281 4.529496 5.886301 37 H 6.585667 10.669431 7.263799 7.082771 10.266448 38 H 4.579625 12.407226 9.242581 9.003387 11.721062 39 H 2.671401 14.537891 11.597955 11.184957 13.463773 40 H 2.673294 13.211803 11.409111 10.358180 11.287020 41 H 4.595940 10.797462 8.976595 7.921812 9.111809 42 H 10.821574 4.592594 3.831610 4.511886 6.120084 43 H 10.709595 5.155459 2.777127 4.419525 7.174111 36 37 38 39 40 36 H 0.000000 37 H 5.538969 0.000000 38 H 6.583563 2.228617 0.000000 39 H 8.309825 4.663651 2.456922 0.000000 40 H 6.560138 6.316239 4.965322 4.308199 0.000000 41 H 4.132425 4.785942 4.304981 4.963864 2.482991 42 H 2.685198 6.998046 8.323492 10.256734 8.899669 43 H 3.389925 6.006465 7.566401 9.716078 9.145146 41 42 43 41 H 0.000000 42 H 6.554359 0.000000 43 H 6.792158 1.784455 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398373 0.0578400 0.0549864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4580014792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4132045587 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.000927 -0.001381 0.000993 Rot= 1.000000 0.000037 0.000010 -0.000024 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3445 2584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3177 1050. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026512 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025437 0.000039720 0.000051531 2 9 -0.000009322 -0.000036559 -0.000048965 3 9 -0.000027779 0.000017522 -0.000032049 4 8 -0.000033064 0.000013814 -0.000036943 5 1 0.000020681 0.000017743 0.000007349 6 7 -0.000034844 0.000105273 -0.000056233 7 7 0.000027245 -0.000194423 -0.000101440 8 7 0.000086408 -0.000079433 0.000099681 9 7 0.000036886 0.000024625 0.000027369 10 7 0.000074394 0.000010491 0.000035946 11 6 0.000053759 0.000131839 -0.000208623 12 6 -0.000021334 0.000025520 0.000189423 13 6 -0.000014824 0.000011820 0.000015574 14 6 -0.000161013 0.000049504 0.000070037 15 6 0.000036752 -0.000062479 0.000002179 16 6 0.000052083 0.000030625 0.000015073 17 6 -0.000024626 0.000075217 0.000019187 18 6 0.000001843 -0.000081741 0.000006671 19 6 -0.000012781 0.000089241 0.000032996 20 6 0.000023868 -0.000019464 0.000007472 21 6 0.000000232 -0.000075027 0.000004075 22 6 0.000000061 -0.000041575 -0.000060486 23 6 -0.000019485 -0.000016175 -0.000098163 24 6 -0.000006752 0.000020165 0.000078770 25 6 -0.000005195 0.000024599 -0.000005443 26 6 0.000006136 -0.000016422 -0.000053022 27 6 -0.000006793 0.000036328 0.000047798 28 6 0.000076722 -0.000026175 -0.000003814 29 6 -0.000008446 0.000028507 0.000042721 30 6 0.000022437 -0.000065926 -0.000038827 31 6 -0.000150074 -0.000010331 -0.000043081 32 1 0.000005348 0.000004637 -0.000029940 33 1 0.000000442 0.000003330 0.000034145 34 1 -0.000013695 -0.000011175 0.000044960 35 1 -0.000002429 -0.000004272 -0.000010182 36 1 -0.000021186 -0.000011981 0.000006688 37 1 0.000000200 -0.000012551 -0.000003830 38 1 -0.000006401 0.000001998 0.000001398 39 1 0.000002898 0.000002838 -0.000005348 40 1 0.000005451 -0.000009654 -0.000000956 41 1 -0.000003265 0.000005527 -0.000002481 42 1 0.000030795 -0.000002476 -0.000016280 43 1 -0.000006770 0.000006957 0.000015065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208623 RMS 0.000052976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199512 RMS 0.000044689 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= -3.01D-07 DEPred=-2.06D-06 R= 1.47D-01 Trust test= 1.47D-01 RLast= 2.01D-02 DXMaxT set to 3.72D-01 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00379 0.00697 0.01059 0.01160 0.01218 Eigenvalues --- 0.01313 0.01455 0.01571 0.01682 0.01784 Eigenvalues --- 0.01792 0.01833 0.01982 0.02020 0.02054 Eigenvalues --- 0.02063 0.02080 0.02122 0.02132 0.02147 Eigenvalues --- 0.02149 0.02166 0.02167 0.02180 0.02197 Eigenvalues --- 0.02200 0.02210 0.02236 0.02283 0.02305 Eigenvalues --- 0.02334 0.02464 0.02492 0.02521 0.02834 Eigenvalues --- 0.03274 0.05382 0.05498 0.06452 0.07167 Eigenvalues --- 0.07880 0.08434 0.09216 0.11488 0.12778 Eigenvalues --- 0.15776 0.15954 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16020 0.16074 Eigenvalues --- 0.16223 0.17328 0.19877 0.22038 0.22319 Eigenvalues --- 0.22639 0.22952 0.23327 0.23451 0.23570 Eigenvalues --- 0.23704 0.24018 0.24799 0.24869 0.24955 Eigenvalues --- 0.24992 0.25050 0.25449 0.25610 0.25893 Eigenvalues --- 0.27018 0.28382 0.29143 0.32721 0.34362 Eigenvalues --- 0.34429 0.34882 0.34948 0.35063 0.35240 Eigenvalues --- 0.35300 0.35312 0.35375 0.35519 0.35661 Eigenvalues --- 0.35731 0.35798 0.35953 0.37042 0.37242 Eigenvalues --- 0.40512 0.40843 0.41181 0.41558 0.42313 Eigenvalues --- 0.43301 0.43615 0.44295 0.45328 0.45473 Eigenvalues --- 0.46201 0.46522 0.46691 0.46719 0.48203 Eigenvalues --- 0.48520 0.49685 0.51269 0.51433 0.52246 Eigenvalues --- 0.53193 0.53847 0.54217 0.55822 0.56569 Eigenvalues --- 0.60130 0.67752 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.40565370D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57138 0.55998 -0.12893 -0.01538 0.01705 RFO-DIIS coefs: -0.00410 Iteration 1 RMS(Cart)= 0.00349006 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35925 -0.00004 -0.00007 -0.00001 -0.00009 3.35917 R2 3.18436 -0.00006 0.00008 -0.00025 -0.00018 3.18418 R3 2.55106 0.00006 -0.00002 0.00012 0.00010 2.55116 R4 2.59839 -0.00003 -0.00005 0.00013 0.00008 2.59847 R5 1.82752 -0.00002 0.00006 -0.00011 -0.00005 1.82747 R6 2.66620 -0.00003 -0.00016 0.00014 -0.00002 2.66617 R7 2.56887 -0.00001 -0.00002 0.00002 -0.00000 2.56886 R8 2.49512 0.00020 -0.00003 0.00018 0.00016 2.49528 R9 2.55387 0.00011 -0.00002 0.00010 0.00007 2.55394 R10 2.49497 0.00001 0.00000 0.00001 0.00002 2.49498 R11 2.54424 -0.00011 0.00001 -0.00011 -0.00010 2.54414 R12 2.71887 0.00009 -0.00001 0.00012 0.00012 2.71899 R13 2.53690 0.00004 -0.00004 0.00013 0.00009 2.53699 R14 2.52763 0.00003 -0.00001 0.00001 -0.00000 2.52762 R15 2.19758 0.00002 -0.00001 0.00002 0.00001 2.19759 R16 2.04370 0.00003 0.00000 0.00003 0.00003 2.04373 R17 2.04015 0.00001 0.00003 -0.00003 0.00000 2.04016 R18 2.92793 0.00014 0.00004 0.00017 0.00020 2.92813 R19 2.05532 0.00000 0.00001 -0.00001 -0.00000 2.05531 R20 2.06444 0.00000 0.00001 -0.00001 0.00000 2.06444 R21 2.95035 -0.00004 0.00026 -0.00049 -0.00023 2.95012 R22 2.78966 -0.00005 0.00003 -0.00009 -0.00006 2.78960 R23 2.64031 -0.00006 0.00003 -0.00008 -0.00005 2.64025 R24 2.63688 0.00004 0.00006 -0.00008 -0.00002 2.63686 R25 2.62395 0.00001 -0.00002 0.00002 0.00001 2.62396 R26 2.04764 0.00001 0.00001 -0.00000 0.00001 2.04765 R27 2.64216 -0.00004 -0.00004 -0.00004 -0.00008 2.64208 R28 2.61615 0.00005 -0.00006 0.00021 0.00015 2.61630 R29 2.06081 0.00001 0.00001 -0.00000 0.00001 2.06082 R30 2.58765 0.00003 0.00004 0.00003 0.00007 2.58772 R31 2.61075 -0.00004 0.00003 -0.00010 -0.00006 2.61068 R32 2.04983 -0.00001 -0.00002 0.00002 -0.00000 2.04983 R33 2.65531 0.00003 -0.00004 0.00014 0.00010 2.65541 R34 2.04528 0.00001 -0.00000 0.00002 0.00002 2.04529 R35 2.77645 -0.00003 -0.00002 -0.00001 -0.00003 2.77641 R36 2.64930 -0.00001 -0.00001 0.00000 -0.00001 2.64929 R37 2.65109 -0.00004 -0.00001 -0.00005 -0.00006 2.65103 R38 2.62058 0.00004 -0.00001 0.00007 0.00006 2.62064 R39 2.05026 -0.00000 0.00003 -0.00004 -0.00002 2.05025 R40 2.64911 -0.00002 -0.00000 -0.00003 -0.00003 2.64907 R41 2.05009 -0.00001 0.00002 -0.00003 -0.00002 2.05007 R42 2.65064 -0.00001 -0.00002 0.00002 -0.00000 2.65064 R43 2.70193 0.00001 0.00003 -0.00002 0.00001 2.70194 R44 2.61851 0.00004 0.00001 0.00004 0.00004 2.61855 R45 2.05042 -0.00001 0.00001 -0.00004 -0.00002 2.05040 R46 2.04964 0.00001 0.00001 -0.00000 0.00001 2.04965 A1 1.55084 0.00001 0.00002 0.00002 0.00004 1.55088 A2 1.90291 -0.00003 -0.00003 -0.00002 -0.00005 1.90287 A3 1.78696 0.00010 -0.00001 0.00018 0.00016 1.78712 A4 1.78429 0.00019 -0.00006 0.00037 0.00031 1.78460 A5 1.91710 -0.00010 0.00005 -0.00022 -0.00017 1.91693 A6 2.10983 0.00018 0.00006 0.00022 0.00028 2.11011 A7 2.24845 -0.00008 -0.00010 -0.00001 -0.00011 2.24834 A8 1.95527 -0.00002 0.00000 0.00001 0.00001 1.95528 A9 2.01144 -0.00018 0.00005 -0.00036 -0.00031 2.01112 A10 2.15079 0.00008 -0.00002 0.00014 0.00012 2.15091 A11 2.12092 0.00010 -0.00003 0.00022 0.00019 2.12111 A12 1.92489 -0.00000 -0.00002 0.00003 0.00001 1.92490 A13 2.21958 0.00003 -0.00004 0.00013 0.00009 2.21967 A14 2.13872 -0.00003 0.00006 -0.00017 -0.00011 2.13861 A15 1.92936 0.00011 0.00007 0.00014 0.00021 1.92957 A16 1.88087 -0.00002 0.00025 -0.00025 0.00001 1.88088 A17 1.91723 -0.00005 -0.00036 0.00024 -0.00012 1.91711 A18 1.92896 0.00002 0.00019 -0.00002 0.00018 1.92913 A19 1.88994 -0.00007 -0.00018 -0.00001 -0.00019 1.88975 A20 1.91768 0.00001 0.00002 -0.00010 -0.00008 1.91760 A21 1.82824 -0.00001 -0.00019 0.00015 -0.00004 1.82821 A22 1.95589 -0.00005 -0.00025 0.00015 -0.00010 1.95578 A23 1.96038 -0.00002 0.00011 -0.00038 -0.00027 1.96010 A24 1.90657 0.00006 0.00031 -0.00017 0.00014 1.90671 A25 1.94186 -0.00001 0.00025 -0.00035 -0.00010 1.94176 A26 1.87147 0.00005 -0.00021 0.00057 0.00036 1.87184 A27 2.08542 -0.00013 -0.00025 0.00015 -0.00010 2.08533 A28 2.12652 0.00014 0.00025 -0.00006 0.00018 2.12671 A29 2.06651 -0.00001 0.00002 -0.00008 -0.00006 2.06645 A30 2.07280 0.00003 -0.00003 0.00006 0.00003 2.07283 A31 2.13407 -0.00005 0.00000 -0.00008 -0.00007 2.13400 A32 2.07456 0.00001 0.00001 0.00005 0.00007 2.07463 A33 2.06571 -0.00000 0.00002 -0.00004 -0.00001 2.06570 A34 2.09057 0.00002 -0.00008 0.00014 0.00006 2.09063 A35 2.12602 -0.00002 0.00005 -0.00010 -0.00004 2.12598 A36 2.07560 0.00002 -0.00003 0.00019 0.00016 2.07577 A37 2.06297 -0.00002 0.00005 -0.00018 -0.00013 2.06284 A38 2.14369 -0.00000 -0.00003 -0.00000 -0.00003 2.14366 A39 2.08051 -0.00003 0.00006 -0.00034 -0.00028 2.08023 A40 2.04950 0.00005 0.00017 -0.00023 -0.00007 2.04944 A41 2.09146 -0.00004 -0.00012 0.00003 -0.00009 2.09137 A42 2.14107 -0.00000 -0.00006 0.00024 0.00018 2.14124 A43 2.22192 -0.00011 0.00007 -0.00032 -0.00025 2.22167 A44 2.04709 0.00007 -0.00002 0.00015 0.00013 2.04722 A45 2.01417 0.00004 -0.00004 0.00016 0.00012 2.01429 A46 1.96832 0.00001 0.00001 -0.00002 -0.00002 1.96830 A47 2.19509 -0.00006 0.00001 -0.00010 -0.00009 2.19500 A48 2.11828 0.00005 -0.00002 0.00013 0.00011 2.11839 A49 1.95124 0.00002 -0.00006 0.00011 0.00005 1.95129 A50 2.10212 -0.00002 0.00002 -0.00006 -0.00004 2.10208 A51 2.22969 0.00000 0.00004 -0.00004 -0.00000 2.22969 A52 1.99902 -0.00002 0.00003 -0.00011 -0.00008 1.99895 A53 2.09886 -0.00000 -0.00006 0.00010 0.00005 2.09890 A54 2.18521 0.00002 0.00002 0.00001 0.00003 2.18524 A55 2.12079 0.00001 0.00001 0.00002 0.00002 2.12082 A56 2.07914 -0.00001 -0.00000 -0.00003 -0.00004 2.07910 A57 2.08325 0.00000 -0.00001 0.00002 0.00001 2.08327 A58 2.10369 -0.00000 0.00000 -0.00001 -0.00001 2.10368 A59 2.10773 0.00000 -0.00003 0.00005 0.00002 2.10775 A60 2.07169 0.00000 0.00003 -0.00004 -0.00001 2.07168 A61 2.08763 -0.00000 0.00002 -0.00003 -0.00001 2.08763 A62 2.10150 -0.00000 0.00001 -0.00001 -0.00000 2.10150 A63 2.09404 0.00000 -0.00003 0.00004 0.00001 2.09405 A64 2.10028 0.00000 -0.00003 0.00004 0.00001 2.10029 A65 2.09079 0.00001 0.00003 -0.00003 -0.00000 2.09079 A66 2.09212 -0.00001 0.00000 -0.00001 -0.00001 2.09210 A67 2.08685 -0.00000 0.00002 -0.00004 -0.00002 2.08684 A68 2.09353 0.00000 -0.00003 0.00004 0.00001 2.09355 A69 2.10280 0.00000 0.00001 -0.00000 0.00000 2.10280 A70 2.10465 0.00001 -0.00001 0.00002 0.00001 2.10466 A71 2.07920 0.00000 -0.00001 0.00003 0.00001 2.07921 A72 2.09933 -0.00001 0.00002 -0.00004 -0.00002 2.09931 A73 3.14198 -0.00002 -0.00031 0.00007 -0.00024 3.14173 A74 3.13926 0.00014 0.00192 0.00075 0.00267 3.14193 D1 -0.00857 0.00003 0.00017 0.00061 0.00078 -0.00778 D2 3.07460 0.00003 0.00009 0.00076 0.00085 3.07544 D3 0.00159 -0.00003 -0.00011 -0.00064 -0.00075 0.00084 D4 3.12700 -0.00001 -0.00004 -0.00018 -0.00021 3.12679 D5 -2.88015 -0.00003 -0.00045 0.00040 -0.00005 -2.88020 D6 -0.81510 0.00001 -0.00032 0.00036 0.00004 -0.81506 D7 1.29305 0.00001 -0.00070 0.00094 0.00024 1.29329 D8 0.00367 -0.00002 -0.00062 0.00061 -0.00001 0.00366 D9 3.13594 -0.00001 -0.00005 -0.00002 -0.00007 3.13587 D10 -0.01103 0.00002 0.00045 -0.00032 0.00012 -0.01091 D11 3.13014 0.00001 0.00009 -0.00009 -0.00001 3.13013 D12 -0.01168 0.00000 -0.00020 0.00038 0.00018 -0.01150 D13 -3.03065 0.00002 -0.00025 0.00046 0.00021 -3.03044 D14 0.00494 0.00001 0.00052 -0.00063 -0.00011 0.00483 D15 -3.12750 -0.00000 -0.00004 -0.00001 -0.00005 -3.12755 D16 0.01507 -0.00002 -0.00017 -0.00004 -0.00020 0.01486 D17 -3.12612 -0.00001 0.00017 -0.00025 -0.00008 -3.12620 D18 3.02150 -0.00001 -0.00010 -0.00011 -0.00020 3.02130 D19 -0.11969 0.00000 0.00024 -0.00032 -0.00008 -0.11977 D20 1.75447 0.00005 0.00064 -0.00004 0.00061 1.75508 D21 -0.35522 -0.00003 0.00021 0.00005 0.00027 -0.35495 D22 -2.44409 0.00001 0.00024 0.00019 0.00042 -2.44366 D23 -1.23889 0.00006 0.00057 0.00007 0.00064 -1.23825 D24 2.93461 -0.00002 0.00014 0.00016 0.00030 2.93491 D25 0.84574 0.00002 0.00016 0.00029 0.00046 0.84619 D26 0.01339 -0.00003 -0.00018 -0.00041 -0.00058 0.01280 D27 -3.07269 -0.00002 -0.00010 -0.00053 -0.00064 -3.07332 D28 -0.01238 0.00000 0.00009 -0.00009 0.00000 -0.01238 D29 -3.14006 0.00001 0.00016 0.00002 0.00019 -3.13988 D30 1.21184 -0.00006 -0.00378 0.00018 -0.00360 1.20824 D31 -0.88638 -0.00002 -0.00354 0.00002 -0.00352 -0.88990 D32 -2.94917 -0.00010 -0.00363 -0.00037 -0.00400 -2.95317 D33 -2.99052 -0.00000 -0.00330 -0.00004 -0.00334 -2.99386 D34 1.19445 0.00004 -0.00306 -0.00021 -0.00327 1.19118 D35 -0.86834 -0.00005 -0.00315 -0.00060 -0.00375 -0.87208 D36 -0.88919 -0.00002 -0.00327 -0.00018 -0.00345 -0.89264 D37 -2.98741 0.00002 -0.00303 -0.00035 -0.00338 -2.99079 D38 1.23299 -0.00006 -0.00312 -0.00074 -0.00386 1.22913 D39 -0.08328 -0.00000 -0.00044 0.00083 0.00039 -0.08289 D40 -3.11882 -0.00001 -0.00071 0.00073 0.00002 -3.11880 D41 1.93471 -0.00001 -0.00062 0.00100 0.00037 1.93508 D42 -1.10083 -0.00002 -0.00090 0.00090 -0.00000 -1.10083 D43 -2.24214 0.00003 -0.00027 0.00082 0.00055 -2.24158 D44 1.00551 0.00002 -0.00054 0.00072 0.00018 1.00569 D45 0.13866 0.00001 -0.00037 0.00055 0.00019 0.13884 D46 -3.00847 0.00000 -0.00014 0.00022 0.00008 -3.00839 D47 -1.90461 0.00005 -0.00036 0.00084 0.00047 -1.90413 D48 1.23145 0.00004 -0.00014 0.00051 0.00037 1.23182 D49 2.29475 -0.00004 -0.00076 0.00089 0.00014 2.29489 D50 -0.85238 -0.00004 -0.00053 0.00056 0.00003 -0.85235 D51 -3.06527 -0.00002 -0.00002 -0.00028 -0.00031 -3.06558 D52 0.01189 -0.00000 -0.00023 0.00035 0.00012 0.01201 D53 -0.02609 0.00001 0.00025 -0.00019 0.00007 -0.02602 D54 3.05107 0.00002 0.00004 0.00045 0.00049 3.05156 D55 0.01926 0.00000 0.00032 -0.00024 0.00008 0.01934 D56 3.10908 0.00001 -0.00004 0.00053 0.00049 3.10956 D57 -3.01739 -0.00001 0.00007 -0.00035 -0.00029 -3.01767 D58 0.07243 0.00001 -0.00029 0.00041 0.00012 0.07255 D59 3.13686 -0.00001 -0.00014 0.00001 -0.00014 3.13672 D60 -0.04994 -0.00001 -0.00009 0.00000 -0.00009 -0.05003 D61 0.05747 -0.00003 0.00006 -0.00060 -0.00054 0.05693 D62 -3.12933 -0.00002 0.00011 -0.00060 -0.00049 -3.12983 D63 -3.10524 0.00001 -0.00000 -0.00001 -0.00001 -3.10525 D64 0.08119 0.00000 0.00017 -0.00024 -0.00007 0.08111 D65 0.08219 -0.00000 -0.00006 -0.00000 -0.00006 0.08213 D66 -3.01457 -0.00000 0.00012 -0.00024 -0.00012 -3.01469 D67 -0.03634 0.00001 0.00003 0.00020 0.00024 -0.03611 D68 3.05823 0.00001 -0.00014 0.00044 0.00030 3.05853 D69 3.04800 -0.00000 -0.00021 0.00036 0.00014 3.04815 D70 -0.04061 -0.00002 0.00015 -0.00042 -0.00028 -0.04089 D71 0.06758 -0.00001 0.00063 -0.00118 -0.00055 0.06703 D72 -3.13711 -0.00002 0.00054 -0.00104 -0.00049 -3.13760 D73 -3.06856 -0.00001 0.00040 -0.00086 -0.00045 -3.06901 D74 0.00993 -0.00002 0.00032 -0.00071 -0.00039 0.00954 D75 0.00574 0.00002 0.00004 0.00057 0.00061 0.00635 D76 3.13263 0.00001 -0.00004 0.00045 0.00041 3.13304 D77 -3.11821 -0.00000 -0.00004 0.00006 0.00002 -3.11818 D78 0.00868 -0.00001 -0.00012 -0.00005 -0.00017 0.00851 D79 -2.97721 -0.00001 0.00019 -0.00060 -0.00041 -2.97762 D80 0.16167 -0.00001 0.00026 -0.00072 -0.00047 0.16121 D81 0.17987 -0.00000 0.00027 -0.00048 -0.00021 0.17967 D82 -2.96443 -0.00000 0.00034 -0.00060 -0.00026 -2.96469 D83 -3.13957 -0.00000 0.00007 -0.00015 -0.00007 -3.13964 D84 0.01516 -0.00000 0.00009 -0.00020 -0.00011 0.01505 D85 0.00475 -0.00000 0.00000 -0.00003 -0.00002 0.00472 D86 -3.12371 -0.00000 0.00002 -0.00008 -0.00006 -3.12377 D87 3.13966 0.00000 -0.00007 0.00013 0.00006 3.13972 D88 0.00049 0.00000 -0.00008 0.00016 0.00008 0.00057 D89 -0.00458 0.00000 -0.00000 0.00001 0.00001 -0.00458 D90 3.13943 0.00000 -0.00001 0.00004 0.00003 3.13946 D91 -0.00166 0.00000 0.00003 0.00002 0.00004 -0.00162 D92 -3.13890 -0.00000 -0.00001 -0.00000 -0.00001 -3.13891 D93 3.12707 0.00000 0.00001 0.00007 0.00008 3.12714 D94 -0.01018 0.00000 -0.00002 0.00005 0.00003 -0.01015 D95 -0.00165 -0.00000 -0.00005 0.00001 -0.00005 -0.00170 D96 -3.14136 -0.00001 -0.00012 0.00002 -0.00009 -3.14145 D97 3.13561 -0.00000 -0.00002 0.00002 0.00000 3.13562 D98 -0.00410 -0.00000 -0.00008 0.00004 -0.00004 -0.00414 D99 0.00181 0.00000 0.00005 -0.00002 0.00003 0.00185 D100 3.14154 0.00000 0.00001 0.00001 0.00002 3.14155 D101 3.14153 0.00001 0.00012 -0.00004 0.00008 -3.14158 D102 -0.00194 0.00000 0.00007 -0.00001 0.00006 -0.00188 D103 0.00133 -0.00000 -0.00003 0.00001 -0.00001 0.00132 D104 3.14048 -0.00000 -0.00002 -0.00001 -0.00003 3.14044 D105 -3.13838 0.00000 0.00002 -0.00002 0.00000 -3.13838 D106 0.00076 -0.00000 0.00003 -0.00005 -0.00002 0.00074 Item Value Threshold Converged? Maximum Force 0.000200 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.021364 0.000006 NO RMS Displacement 0.003490 0.000004 NO Predicted change in Energy=-1.192399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175982 5.334295 7.760617 2 9 0 -0.081446 7.415787 1.256439 3 9 0 2.971062 10.134745 4.858505 4 8 0 2.670519 5.906259 5.074792 5 1 0 1.721338 5.732394 5.011339 6 7 0 4.851670 6.188094 1.567423 7 7 0 4.826692 8.203204 2.596885 8 7 0 4.675284 7.206101 3.496538 9 7 0 1.860282 7.716521 8.778067 10 7 0 -0.051592 9.150689 15.991285 11 6 0 4.931408 7.540845 1.459575 12 6 0 4.681642 6.016803 2.865623 13 6 0 4.386898 7.493508 4.876556 14 6 0 2.877781 7.298645 5.169031 15 6 0 2.042691 8.088510 4.112677 16 6 0 1.296270 7.387302 3.162297 17 6 0 0.632673 8.101968 2.173901 18 6 0 0.644412 9.499667 2.141340 19 6 0 1.417293 10.184653 3.063430 20 6 0 2.113904 9.478055 4.007150 21 6 0 2.517304 7.830068 6.498237 22 6 0 2.173172 7.106610 7.623744 23 6 0 1.763917 5.492884 9.386735 24 6 0 1.639526 6.840602 9.764526 25 6 0 1.280914 7.313916 11.108388 26 6 0 1.233604 6.440975 12.204375 27 6 0 0.890300 6.909281 13.463737 28 6 0 0.590523 8.267319 13.639785 29 6 0 0.638565 9.150384 12.551056 30 6 0 0.982631 8.671661 11.297044 31 6 0 0.236259 8.754353 14.936564 32 1 0 5.078907 8.052816 0.518423 33 1 0 4.560543 5.080812 3.389838 34 1 0 1.264828 6.304522 3.135407 35 1 0 0.007429 10.003417 1.413490 36 1 0 2.523607 8.907741 6.621554 37 1 0 1.613351 4.615520 10.002353 38 1 0 1.475997 5.389924 12.087592 39 1 0 0.856739 6.232471 14.310910 40 1 0 0.405301 10.200292 12.694427 41 1 0 1.022340 9.344049 10.446905 42 1 0 4.683326 8.521858 5.070349 43 1 0 4.951154 6.816483 5.522089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.192560 0.000000 3 F 5.665574 5.448432 0.000000 4 O 2.790227 4.942853 4.244667 0.000000 5 H 2.814908 4.492562 4.578849 0.967057 0.000000 6 N 6.800288 5.093091 5.472107 4.139865 4.676237 7 N 6.474645 5.148460 3.505587 4.008125 4.645182 8 N 5.285124 5.261985 3.651887 2.863487 3.632111 9 N 2.609573 7.774036 4.737574 4.200926 4.259613 10 N 9.341887 14.836659 11.577720 11.709229 11.635602 11 C 7.222490 5.018527 4.703615 4.566540 5.117624 12 C 5.541219 5.218586 4.884169 2.989525 3.667204 13 C 4.227075 5.751294 2.996840 2.346192 3.197640 14 C 3.326787 4.907048 2.854573 1.410879 1.953297 15 C 4.572847 3.622514 2.367532 2.466182 2.542075 16 C 5.112071 2.351852 3.637374 2.782028 2.517610 17 C 6.422866 1.350017 4.099676 4.170026 3.853716 18 C 7.160468 2.377493 3.633126 5.061899 4.856852 19 C 6.794494 3.630158 2.374654 4.890890 4.869231 20 C 5.591343 4.079083 1.375051 3.769271 3.897753 21 C 2.817621 5.865285 2.864638 2.398064 2.691591 22 C 1.777595 6.761764 4.177652 2.861006 2.986182 23 C 1.684996 8.555970 6.596131 4.425569 4.382153 24 C 2.563669 8.699433 6.057509 4.891785 4.881353 25 C 3.990942 9.946220 7.062203 6.349550 6.314205 26 C 4.675448 11.069639 8.403839 7.292572 7.244290 27 C 6.054680 12.256385 9.422485 8.634214 8.574306 28 C 6.758767 12.430764 9.287902 9.124697 9.063921 29 C 6.314625 11.449699 8.098447 8.399268 8.348795 30 C 5.006837 10.174636 6.895597 7.015186 6.978185 31 C 8.182515 13.749128 10.533372 10.549494 10.480830 32 H 8.262367 5.251639 5.254878 5.582879 6.069920 33 H 4.985388 5.617078 5.497788 2.663198 3.333903 34 H 4.812910 2.564739 4.533310 2.428125 2.013666 35 H 8.172474 2.593914 4.546261 6.106052 5.841544 36 H 3.766673 6.147901 2.194105 3.379785 3.649555 37 H 2.420449 9.338353 7.665794 5.202353 5.115592 38 H 4.383582 11.128505 8.775435 7.132521 7.088783 39 H 6.741919 13.141523 10.442513 9.418179 9.353054 40 H 7.152323 11.782103 8.245551 9.034865 8.984648 41 H 4.962375 9.455220 5.971008 6.587449 6.563385 42 H 4.866711 6.202609 2.361807 3.300420 4.069148 43 H 3.861278 6.624349 3.920711 2.495973 3.444971 6 7 8 9 10 6 N 0.000000 7 N 2.262981 0.000000 8 N 2.188364 1.351486 0.000000 9 N 7.954739 6.873388 6.006606 0.000000 10 N 15.519882 14.286544 13.499758 7.598856 0.000000 11 C 1.359385 1.320287 2.080114 7.938703 15.446440 12 C 1.320444 2.207625 1.346300 6.768021 14.300621 13 C 3.587545 2.427753 1.438825 4.653527 12.082370 14 C 4.254543 3.351480 2.456993 3.772939 11.363647 15 C 4.240314 3.171978 2.844085 4.683750 12.108492 16 C 4.077081 3.667324 3.400335 5.653615 13.019570 17 C 4.672330 4.216511 4.346798 6.728343 13.874009 18 C 5.384879 4.402250 4.831660 6.978832 13.871812 19 C 5.477725 3.970870 4.435522 6.240593 13.052056 20 C 4.926609 3.312599 3.461671 5.092051 12.182612 21 C 5.697216 4.548962 3.749188 2.375331 9.922763 22 C 6.685584 5.789041 4.827451 1.342518 8.896268 23 C 8.435590 7.926443 6.790110 2.307450 7.765030 24 C 8.828144 7.961771 6.974030 1.337561 6.853386 25 C 10.249282 9.263318 8.335084 2.434780 5.384421 26 C 11.238287 10.407671 9.394520 3.709357 4.830628 27 C 12.559254 11.630043 10.665799 4.852629 3.507074 28 C 12.970060 11.827717 10.986215 5.054895 2.592722 29 C 12.131183 10.840806 10.102456 4.217108 3.508774 30 C 10.761184 9.523079 8.753938 2.833338 4.830630 31 C 14.374339 13.177387 12.368356 6.453033 1.162917 32 H 2.151565 2.099103 3.122340 8.870985 16.338201 33 H 2.152213 3.232482 2.131057 6.578099 14.022559 34 H 3.916320 4.072085 3.546049 5.847043 13.232808 35 H 6.168229 5.278872 5.826914 7.930949 14.602833 36 H 6.193593 4.690260 4.158246 2.551383 9.720213 37 H 9.171027 8.833912 7.642785 3.343061 7.694615 38 H 11.077283 10.450610 9.345595 4.063704 5.631669 39 H 13.355070 12.524484 11.509990 5.815656 3.487796 40 H 12.636382 11.202563 10.573509 4.860449 3.489942 41 H 10.171972 8.797581 8.137715 2.477097 5.650741 42 H 4.212515 2.498023 2.051381 4.729199 11.919804 43 H 4.005516 3.239646 2.081049 4.578750 11.835542 11 12 13 14 15 11 C 0.000000 12 C 2.088555 0.000000 13 C 3.460418 2.512247 0.000000 14 C 4.246894 3.194170 1.549499 0.000000 15 C 3.960250 3.579271 2.536306 1.561136 0.000000 16 C 4.017097 3.664290 3.535809 2.556563 1.397161 17 C 4.393660 4.606576 4.665702 3.828399 2.397328 18 C 4.762366 5.380907 5.050969 4.358824 2.798699 19 C 4.680927 5.297743 4.398664 3.859485 2.426079 20 C 4.263948 4.458321 3.140190 2.585208 1.395365 21 C 5.594611 4.600888 2.497700 1.476192 2.446006 22 C 6.767082 5.488152 3.549270 2.561048 3.648115 23 C 8.778782 7.163275 5.587866 4.721281 5.884784 24 C 8.960974 7.584720 5.645051 4.781387 5.802001 25 C 10.318779 9.010584 6.965280 6.150299 7.079567 26 C 11.416401 9.963994 8.046616 7.275643 8.297263 27 C 12.681851 11.291183 9.290167 8.538375 9.495310 28 C 12.951007 11.742429 9.581515 8.827432 9.638804 29 C 12.001669 10.953237 8.700183 7.933304 8.620057 30 C 10.660553 9.582265 7.362048 6.559673 7.285528 31 C 14.322928 13.151549 10.955424 10.222594 10.993775 32 H 1.081498 3.132494 4.448036 5.200181 4.705161 33 H 3.148844 1.079604 2.839293 3.303937 3.988524 34 H 4.216719 3.439503 3.767308 2.779482 2.177783 35 H 5.505629 6.312689 6.121455 5.445989 3.885199 36 H 5.857639 5.207845 2.918377 2.196463 2.682701 37 H 9.620088 7.893726 6.499937 5.670886 6.850860 38 H 11.380733 9.783346 8.055896 7.312640 8.438174 39 H 13.545169 12.069424 10.151812 9.423125 10.433375 40 H 12.400815 11.506262 9.181444 8.435893 8.988164 41 H 9.965162 9.051900 6.765615 5.956701 6.537578 42 H 3.749883 3.337083 1.087625 2.183113 2.842161 43 H 4.126635 2.787282 1.092457 2.157778 3.473277 16 17 18 19 20 16 C 0.000000 17 C 1.388537 0.000000 18 C 2.435028 1.398127 0.000000 19 C 2.801713 2.396761 1.384485 0.000000 20 C 2.398656 2.729187 2.375105 1.369363 0.000000 21 C 3.579868 4.725001 5.027706 4.307203 3.013985 22 C 4.555463 5.750187 6.174186 5.553572 4.325161 23 C 6.523123 7.753193 8.354840 7.881436 6.704030 24 C 6.633712 7.760308 8.134731 7.492447 6.350479 25 C 7.946444 8.992569 9.251518 8.542897 7.470271 26 C 9.091679 10.184813 10.534107 9.879562 8.785971 27 C 10.320513 11.355583 11.617540 10.916602 9.875366 28 C 10.538038 11.467153 11.564420 10.780492 9.827219 29 C 9.575480 10.429983 10.415576 9.575551 8.676539 30 C 8.241483 9.147609 9.199288 8.382749 7.421092 31 C 11.900665 12.785473 12.823410 12.017152 11.113118 32 H 4.662759 4.744684 4.938824 4.942591 4.795181 33 H 4.003392 5.102357 6.034991 6.002979 5.069799 34 H 1.083570 2.134227 3.403239 3.883792 3.398849 35 H 3.400514 2.141183 1.090539 2.177811 3.382353 36 H 3.972977 4.899644 4.894289 3.938869 2.707069 37 H 7.387129 8.625642 9.305335 8.899570 7.735455 38 H 9.147826 10.312500 10.793955 10.219021 9.078177 39 H 11.216879 12.282190 12.602305 11.934814 10.875742 40 H 9.978388 10.730150 10.579021 9.684032 8.883115 41 H 7.547807 8.374795 8.315615 7.441660 6.532986 42 H 4.049694 4.997350 5.084096 4.178467 2.940516 43 H 4.387782 5.613565 6.097292 5.466055 4.174805 21 22 23 24 25 21 C 0.000000 22 C 1.381515 0.000000 23 C 3.791233 2.424818 0.000000 24 C 3.523945 2.222271 1.405184 0.000000 25 C 4.800892 3.603033 2.552163 1.469215 0.000000 26 C 6.011446 4.723139 3.019802 2.505461 1.401946 27 C 7.212017 5.982493 4.403559 3.774946 2.421566 28 C 7.409817 6.328094 5.211792 4.260699 2.791700 29 C 6.473755 5.550715 4.965546 3.755231 2.422089 30 C 5.108037 4.166522 3.790027 2.476469 1.402866 31 C 8.789928 7.742353 6.616005 5.690481 4.221504 32 H 6.509194 7.734610 9.807618 9.939278 11.274666 33 H 4.625514 5.265867 6.629759 7.229513 8.678637 34 H 3.899309 4.649042 6.323523 6.661306 8.036638 35 H 6.072690 7.186736 9.327529 9.077827 10.141313 36 H 1.084723 2.090756 4.459215 3.864316 4.921000 37 H 4.840380 3.489515 1.082323 2.237909 2.935161 38 H 6.187045 4.833116 2.718111 2.743692 2.167636 39 H 8.145407 6.871340 5.061369 4.653191 3.406699 40 H 6.962133 6.197424 5.911544 4.625489 3.407842 41 H 4.485424 3.781638 4.062679 2.667172 2.150781 42 H 2.684975 3.850146 6.027340 5.841802 7.035158 43 H 2.811378 3.495470 5.181301 5.381982 6.702599 26 27 28 29 30 26 C 0.000000 27 C 1.386781 0.000000 28 C 2.410287 1.401830 0.000000 29 C 2.795559 2.432879 1.402656 0.000000 30 C 2.421197 2.794471 2.409497 1.385678 0.000000 31 C 3.716352 2.449751 1.429805 2.451396 3.716183 32 H 12.407493 13.654057 13.869454 12.872667 11.547342 33 H 9.519172 10.876462 11.444488 10.764351 9.392527 34 H 9.070048 10.352797 10.707437 9.856245 8.502664 35 H 11.429685 12.472434 12.362699 11.188001 10.020441 36 H 6.238344 7.312798 7.307703 6.226657 4.928544 37 H 2.885377 4.214893 5.254781 5.292550 4.304220 38 H 1.084943 2.131962 3.387147 3.880354 3.411477 39 H 2.150114 1.084850 2.159140 3.414514 3.879290 40 H 3.880554 3.414355 2.159721 1.085023 2.150047 41 H 3.400172 3.879022 3.397102 2.147613 1.084629 42 H 8.192984 9.350745 9.500056 8.527374 7.244951 43 H 7.655986 8.920141 9.328291 8.570407 7.248514 31 32 33 34 35 31 C 0.000000 32 H 15.225840 0.000000 33 H 12.865505 4.164917 0.000000 34 H 12.096567 4.944930 3.524761 0.000000 35 H 13.582565 5.506893 6.990625 4.269411 0.000000 36 H 8.625247 6.671481 5.407262 4.529292 5.886900 37 H 6.585800 10.666303 7.254502 7.080193 10.265329 38 H 4.579626 12.406355 9.233684 9.001261 11.720814 39 H 2.671391 14.538675 11.589405 11.183183 13.464204 40 H 2.673293 13.217766 11.403969 10.358121 11.289668 41 H 4.595945 10.802674 8.971971 7.921838 9.114131 42 H 10.824632 4.593095 3.831448 4.510732 6.118141 43 H 10.705976 5.155727 2.776982 4.421239 7.174786 36 37 38 39 40 36 H 0.000000 37 H 5.539091 0.000000 38 H 6.584079 2.228630 0.000000 39 H 8.310338 4.663760 2.456930 0.000000 40 H 6.560312 6.316354 4.965308 4.308181 0.000000 41 H 4.132490 4.786011 4.304970 4.963857 2.482992 42 H 2.686918 7.000635 8.326925 10.260216 8.901978 43 H 3.387501 6.004826 7.564233 9.713325 9.140972 41 42 43 41 H 0.000000 42 H 6.556384 0.000000 43 H 6.788076 1.784406 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3395878 0.0578450 0.0549820 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2850455718 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.2402708008 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= -0.000943 0.000742 -0.000621 Rot= 1.000000 -0.000018 -0.000014 0.000023 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2154 375. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026638 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027410 0.000009047 0.000035347 2 9 0.000004700 -0.000011364 -0.000021822 3 9 -0.000026424 0.000005375 -0.000022552 4 8 0.000001787 0.000016657 -0.000015789 5 1 -0.000000182 0.000008766 0.000000837 6 7 -0.000026428 0.000027093 -0.000021853 7 7 -0.000030596 -0.000036749 -0.000040841 8 7 0.000039250 -0.000024530 0.000021997 9 7 0.000004780 0.000013285 0.000010277 10 7 -0.000017840 -0.000004568 -0.000001407 11 6 0.000044807 0.000052854 -0.000043365 12 6 -0.000019167 -0.000004248 0.000067740 13 6 0.000006767 -0.000021080 0.000018318 14 6 -0.000108774 0.000041871 0.000009280 15 6 0.000035698 -0.000061440 -0.000029269 16 6 0.000033908 0.000012664 0.000004673 17 6 -0.000028585 0.000044646 0.000019484 18 6 -0.000001993 -0.000037715 0.000001490 19 6 -0.000008906 0.000024123 -0.000000765 20 6 0.000034173 0.000013402 0.000024901 21 6 0.000022538 -0.000035851 0.000003919 22 6 0.000032192 -0.000019679 -0.000012055 23 6 0.000030394 -0.000006260 -0.000040862 24 6 -0.000026815 0.000011503 0.000031763 25 6 0.000001394 0.000013231 -0.000008508 26 6 0.000006683 -0.000005302 -0.000023060 27 6 -0.000008679 0.000015877 0.000015213 28 6 -0.000009475 -0.000017274 -0.000019033 29 6 -0.000008563 0.000009257 0.000018303 30 6 0.000016313 -0.000027382 -0.000014540 31 6 0.000034121 0.000010675 0.000015015 32 1 0.000003572 0.000001986 -0.000010042 33 1 0.000004600 -0.000001423 0.000012304 34 1 -0.000005817 -0.000006496 0.000018694 35 1 0.000000112 0.000002747 -0.000006604 36 1 -0.000015563 -0.000003324 0.000005943 37 1 0.000002618 -0.000006764 -0.000002191 38 1 -0.000003107 -0.000003219 0.000000899 39 1 -0.000000133 -0.000001518 -0.000002368 40 1 0.000000519 -0.000002878 -0.000000656 41 1 -0.000000923 0.000003624 -0.000000722 42 1 0.000004334 -0.000000135 0.000001014 43 1 0.000010121 0.000000514 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108774 RMS 0.000023107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063001 RMS 0.000015063 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.26D-06 DEPred=-1.19D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 6.2494D-01 3.4603D-02 Trust test= 1.06D+00 RLast= 1.15D-02 DXMaxT set to 3.72D-01 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00372 0.00665 0.01011 0.01160 0.01220 Eigenvalues --- 0.01322 0.01457 0.01564 0.01684 0.01784 Eigenvalues --- 0.01793 0.01833 0.01986 0.02021 0.02059 Eigenvalues --- 0.02060 0.02094 0.02112 0.02123 0.02133 Eigenvalues --- 0.02164 0.02166 0.02167 0.02185 0.02197 Eigenvalues --- 0.02200 0.02231 0.02241 0.02279 0.02326 Eigenvalues --- 0.02441 0.02492 0.02506 0.02795 0.02951 Eigenvalues --- 0.03328 0.05475 0.05536 0.06304 0.07118 Eigenvalues --- 0.07997 0.08441 0.09198 0.12029 0.12800 Eigenvalues --- 0.15745 0.15883 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16020 0.16072 Eigenvalues --- 0.16177 0.17148 0.19903 0.22031 0.22304 Eigenvalues --- 0.22778 0.23001 0.23238 0.23559 0.23698 Eigenvalues --- 0.23814 0.24004 0.24722 0.24918 0.24958 Eigenvalues --- 0.25020 0.25032 0.25454 0.25893 0.25897 Eigenvalues --- 0.26904 0.28033 0.29518 0.33214 0.34105 Eigenvalues --- 0.34384 0.34673 0.34892 0.35029 0.35252 Eigenvalues --- 0.35297 0.35310 0.35377 0.35537 0.35730 Eigenvalues --- 0.35742 0.35828 0.36000 0.36193 0.37183 Eigenvalues --- 0.40385 0.41008 0.41540 0.41718 0.42314 Eigenvalues --- 0.43185 0.43521 0.44226 0.45312 0.45402 Eigenvalues --- 0.46215 0.46531 0.46561 0.46767 0.47947 Eigenvalues --- 0.48522 0.49449 0.51369 0.51537 0.52265 Eigenvalues --- 0.53378 0.53845 0.54318 0.55755 0.56514 Eigenvalues --- 0.59919 0.66612 1.26152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.14119003D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41690 -0.18773 -0.01915 -0.17036 -0.03522 RFO-DIIS coefs: -0.00280 -0.00164 Iteration 1 RMS(Cart)= 0.00270552 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35917 -0.00001 0.00022 -0.00016 0.00006 3.35923 R2 3.18418 -0.00004 0.00002 -0.00024 -0.00022 3.18396 R3 2.55116 0.00002 -0.00005 0.00011 0.00006 2.55123 R4 2.59847 -0.00003 -0.00008 0.00012 0.00004 2.59851 R5 1.82747 -0.00000 -0.00010 0.00003 -0.00007 1.82741 R6 2.66617 -0.00002 0.00037 -0.00025 0.00013 2.66630 R7 2.56886 0.00001 0.00006 -0.00001 0.00006 2.56892 R8 2.49528 0.00006 -0.00013 0.00023 0.00009 2.49537 R9 2.55394 0.00004 -0.00007 0.00014 0.00007 2.55400 R10 2.49498 -0.00001 -0.00004 0.00001 -0.00003 2.49495 R11 2.54414 -0.00003 0.00006 -0.00013 -0.00007 2.54407 R12 2.71899 0.00001 -0.00003 0.00008 0.00005 2.71903 R13 2.53699 0.00001 -0.00001 0.00011 0.00010 2.53709 R14 2.52762 0.00000 0.00009 -0.00009 0.00001 2.52763 R15 2.19759 0.00000 0.00002 -0.00001 0.00002 2.19761 R16 2.04373 0.00001 -0.00005 0.00007 0.00002 2.04375 R17 2.04016 0.00001 -0.00004 0.00004 -0.00000 2.04016 R18 2.92813 0.00004 0.00003 0.00020 0.00023 2.92836 R19 2.05531 0.00000 -0.00003 0.00002 -0.00001 2.05530 R20 2.06444 0.00001 -0.00005 0.00006 0.00001 2.06445 R21 2.95012 -0.00002 -0.00003 -0.00033 -0.00036 2.94976 R22 2.78960 -0.00001 -0.00000 -0.00001 -0.00001 2.78959 R23 2.64025 -0.00003 -0.00005 -0.00005 -0.00010 2.64015 R24 2.63686 0.00003 0.00011 -0.00001 0.00010 2.63696 R25 2.62396 0.00001 0.00002 0.00002 0.00004 2.62400 R26 2.04765 0.00001 -0.00001 0.00003 0.00002 2.04767 R27 2.64208 -0.00003 0.00013 -0.00021 -0.00008 2.64200 R28 2.61630 0.00001 -0.00007 0.00018 0.00011 2.61641 R29 2.06082 0.00001 -0.00004 0.00004 0.00001 2.06083 R30 2.58772 0.00002 -0.00017 0.00018 0.00001 2.58773 R31 2.61068 -0.00001 0.00001 -0.00008 -0.00007 2.61062 R32 2.04983 -0.00000 -0.00001 -0.00000 -0.00001 2.04982 R33 2.65541 0.00002 -0.00006 0.00016 0.00010 2.65551 R34 2.04529 0.00000 -0.00001 0.00003 0.00002 2.04531 R35 2.77641 -0.00002 0.00007 -0.00012 -0.00005 2.77636 R36 2.64929 -0.00001 0.00004 -0.00005 -0.00001 2.64928 R37 2.65103 -0.00002 0.00005 -0.00009 -0.00005 2.65099 R38 2.62064 0.00001 -0.00001 0.00007 0.00006 2.62069 R39 2.05025 0.00000 -0.00005 0.00002 -0.00002 2.05022 R40 2.64907 -0.00001 0.00004 -0.00006 -0.00003 2.64904 R41 2.05007 -0.00000 -0.00003 0.00000 -0.00002 2.05005 R42 2.65064 -0.00000 0.00004 -0.00003 0.00001 2.65064 R43 2.70194 0.00001 -0.00008 0.00008 0.00000 2.70194 R44 2.61855 0.00002 -0.00004 0.00008 0.00004 2.61859 R45 2.05040 -0.00000 -0.00002 -0.00000 -0.00002 2.05037 R46 2.04965 0.00000 -0.00002 0.00003 0.00000 2.04966 A1 1.55088 0.00001 -0.00006 0.00007 0.00001 1.55089 A2 1.90287 -0.00002 0.00001 -0.00018 -0.00017 1.90270 A3 1.78712 0.00003 -0.00029 0.00036 0.00007 1.78719 A4 1.78460 0.00004 -0.00033 0.00045 0.00012 1.78472 A5 1.91693 -0.00001 0.00015 -0.00019 -0.00005 1.91688 A6 2.11011 0.00003 -0.00014 0.00025 0.00010 2.11022 A7 2.24834 -0.00002 -0.00004 -0.00008 -0.00012 2.24821 A8 1.95528 -0.00000 -0.00001 0.00002 0.00001 1.95529 A9 2.01112 -0.00005 0.00039 -0.00052 -0.00013 2.01099 A10 2.15091 0.00002 -0.00018 0.00022 0.00004 2.15095 A11 2.12111 0.00003 -0.00021 0.00031 0.00010 2.12121 A12 1.92490 -0.00002 0.00009 -0.00010 -0.00001 1.92488 A13 2.21967 0.00002 -0.00001 0.00014 0.00012 2.21979 A14 2.13861 -0.00000 -0.00007 -0.00004 -0.00011 2.13851 A15 1.92957 0.00000 0.00000 0.00006 0.00006 1.92963 A16 1.88088 -0.00000 0.00009 -0.00014 -0.00005 1.88082 A17 1.91711 -0.00001 -0.00001 0.00002 0.00001 1.91712 A18 1.92913 0.00000 0.00012 -0.00006 0.00006 1.92919 A19 1.88975 0.00000 -0.00014 0.00014 0.00001 1.88975 A20 1.91760 -0.00000 -0.00007 -0.00002 -0.00009 1.91751 A21 1.82821 0.00001 -0.00020 -0.00001 -0.00021 1.82800 A22 1.95578 -0.00003 0.00013 -0.00032 -0.00020 1.95558 A23 1.96010 -0.00000 -0.00031 -0.00010 -0.00041 1.95969 A24 1.90671 0.00000 0.00003 0.00001 0.00003 1.90674 A25 1.94176 -0.00003 -0.00013 -0.00024 -0.00037 1.94139 A26 1.87184 0.00005 0.00047 0.00063 0.00110 1.87294 A27 2.08533 -0.00005 0.00007 -0.00021 -0.00014 2.08519 A28 2.12671 0.00006 -0.00003 0.00032 0.00029 2.12700 A29 2.06645 -0.00001 -0.00004 -0.00008 -0.00012 2.06633 A30 2.07283 0.00001 0.00018 -0.00004 0.00015 2.07297 A31 2.13400 -0.00002 -0.00009 -0.00006 -0.00015 2.13385 A32 2.07463 0.00001 -0.00008 0.00011 0.00003 2.07466 A33 2.06570 -0.00000 -0.00003 0.00001 -0.00002 2.06568 A34 2.09063 0.00000 0.00016 -0.00004 0.00012 2.09074 A35 2.12598 -0.00000 -0.00014 0.00006 -0.00008 2.12590 A36 2.07577 0.00000 -0.00016 0.00022 0.00006 2.07583 A37 2.06284 -0.00000 0.00004 -0.00012 -0.00008 2.06276 A38 2.14366 -0.00000 0.00012 -0.00010 0.00003 2.14369 A39 2.08023 -0.00000 0.00035 -0.00043 -0.00008 2.08015 A40 2.04944 0.00003 0.00012 -0.00005 0.00007 2.04951 A41 2.09137 -0.00002 0.00006 -0.00020 -0.00014 2.09123 A42 2.14124 -0.00001 -0.00021 0.00028 0.00007 2.14132 A43 2.22167 0.00001 -0.00002 -0.00008 -0.00010 2.22157 A44 2.04722 0.00001 0.00007 0.00006 0.00013 2.04735 A45 2.01429 -0.00001 -0.00005 0.00002 -0.00003 2.01425 A46 1.96830 -0.00000 -0.00000 -0.00004 -0.00004 1.96826 A47 2.19500 0.00001 0.00003 0.00003 0.00006 2.19506 A48 2.11839 -0.00001 -0.00003 0.00002 -0.00000 2.11839 A49 1.95129 0.00001 0.00008 0.00002 0.00010 1.95139 A50 2.10208 -0.00001 -0.00004 -0.00002 -0.00007 2.10202 A51 2.22969 0.00000 -0.00004 0.00001 -0.00003 2.22966 A52 1.99895 -0.00001 -0.00001 -0.00007 -0.00008 1.99886 A53 2.09890 -0.00000 0.00003 0.00002 0.00004 2.09895 A54 2.18524 0.00001 -0.00002 0.00006 0.00004 2.18528 A55 2.12082 -0.00000 -0.00002 0.00002 0.00000 2.12082 A56 2.07910 -0.00000 0.00002 -0.00004 -0.00002 2.07908 A57 2.08327 0.00000 -0.00000 0.00002 0.00002 2.08328 A58 2.10368 -0.00000 0.00001 -0.00002 -0.00002 2.10366 A59 2.10775 0.00000 0.00004 0.00002 0.00006 2.10781 A60 2.07168 -0.00000 -0.00005 0.00001 -0.00004 2.07164 A61 2.08763 0.00000 -0.00003 0.00003 -0.00001 2.08762 A62 2.10150 -0.00000 -0.00002 -0.00000 -0.00002 2.10148 A63 2.09405 0.00000 0.00006 -0.00003 0.00003 2.09408 A64 2.10029 0.00000 0.00005 -0.00002 0.00003 2.10032 A65 2.09079 0.00000 -0.00004 0.00002 -0.00002 2.09076 A66 2.09210 -0.00000 -0.00001 0.00001 -0.00000 2.09210 A67 2.08684 -0.00000 -0.00004 0.00000 -0.00004 2.08680 A68 2.09355 0.00000 0.00006 -0.00002 0.00003 2.09358 A69 2.10280 0.00000 -0.00002 0.00002 0.00000 2.10280 A70 2.10466 0.00000 0.00002 -0.00000 0.00002 2.10468 A71 2.07921 0.00000 0.00001 0.00001 0.00002 2.07924 A72 2.09931 -0.00000 -0.00004 -0.00000 -0.00004 2.09927 A73 3.14173 -0.00000 -0.00001 -0.00002 -0.00003 3.14170 A74 3.14193 -0.00003 0.00080 -0.00273 -0.00193 3.13999 D1 -0.00778 -0.00000 -0.00002 -0.00009 -0.00010 -0.00789 D2 3.07544 -0.00000 0.00008 0.00016 0.00025 3.07569 D3 0.00084 0.00001 -0.00014 0.00025 0.00011 0.00095 D4 3.12679 0.00000 -0.00011 0.00015 0.00004 3.12683 D5 -2.88020 -0.00001 0.00082 -0.00026 0.00056 -2.87964 D6 -0.81506 -0.00002 0.00079 -0.00042 0.00037 -0.81469 D7 1.29329 0.00003 0.00128 0.00010 0.00137 1.29466 D8 0.00366 -0.00002 -0.00008 -0.00066 -0.00075 0.00292 D9 3.13587 -0.00000 0.00010 -0.00010 0.00001 3.13587 D10 -0.01091 0.00001 0.00006 0.00028 0.00034 -0.01057 D11 3.13013 0.00001 0.00015 0.00023 0.00038 3.13050 D12 -0.01150 -0.00001 -0.00003 -0.00052 -0.00055 -0.01205 D13 -3.03044 -0.00000 0.00024 -0.00028 -0.00004 -3.03047 D14 0.00483 0.00002 0.00007 0.00074 0.00082 0.00565 D15 -3.12755 0.00000 -0.00011 0.00019 0.00008 -3.12747 D16 0.01486 0.00000 -0.00001 0.00015 0.00013 0.01500 D17 -3.12620 0.00000 -0.00010 0.00020 0.00010 -3.12611 D18 3.02130 -0.00000 -0.00032 -0.00009 -0.00041 3.02089 D19 -0.11977 -0.00000 -0.00041 -0.00004 -0.00045 -0.12022 D20 1.75508 -0.00000 0.00022 -0.00017 0.00005 1.75513 D21 -0.35495 -0.00001 0.00001 -0.00004 -0.00003 -0.35498 D22 -2.44366 0.00000 0.00005 0.00006 0.00010 -2.44356 D23 -1.23825 0.00001 0.00054 0.00012 0.00066 -1.23758 D24 2.93491 0.00000 0.00034 0.00025 0.00058 2.93549 D25 0.84619 0.00001 0.00037 0.00035 0.00072 0.84691 D26 0.01280 0.00000 0.00017 -0.00011 0.00006 0.01287 D27 -3.07332 -0.00000 0.00007 -0.00035 -0.00027 -3.07359 D28 -0.01238 0.00000 -0.00028 0.00031 0.00002 -0.01236 D29 -3.13988 -0.00000 -0.00018 0.00002 -0.00016 -3.14004 D30 1.20824 -0.00001 -0.00061 0.00005 -0.00056 1.20768 D31 -0.88990 0.00002 -0.00066 0.00043 -0.00023 -0.89014 D32 -2.95317 -0.00002 -0.00118 -0.00020 -0.00138 -2.95455 D33 -2.99386 -0.00000 -0.00042 -0.00012 -0.00055 -2.99441 D34 1.19118 0.00003 -0.00048 0.00026 -0.00022 1.19096 D35 -0.87208 -0.00002 -0.00099 -0.00038 -0.00137 -0.87346 D36 -0.89264 -0.00000 -0.00052 -0.00010 -0.00061 -0.89326 D37 -2.99079 0.00003 -0.00057 0.00028 -0.00029 -2.99107 D38 1.22913 -0.00002 -0.00109 -0.00035 -0.00144 1.22770 D39 -0.08289 0.00001 -0.00106 0.00024 -0.00082 -0.08370 D40 -3.11880 0.00000 -0.00094 -0.00020 -0.00113 -3.11993 D41 1.93508 0.00000 -0.00121 0.00005 -0.00116 1.93392 D42 -1.10083 -0.00000 -0.00109 -0.00039 -0.00148 -1.10231 D43 -2.24158 -0.00001 -0.00108 0.00014 -0.00094 -2.24253 D44 1.00569 -0.00001 -0.00096 -0.00030 -0.00126 1.00443 D45 0.13884 0.00001 0.00067 0.00056 0.00123 0.14007 D46 -3.00839 0.00000 0.00035 0.00021 0.00056 -3.00783 D47 -1.90413 0.00002 0.00121 0.00079 0.00200 -1.90213 D48 1.23182 0.00001 0.00089 0.00045 0.00133 1.23315 D49 2.29489 0.00000 0.00096 0.00053 0.00149 2.29637 D50 -0.85235 -0.00000 0.00064 0.00018 0.00082 -0.85153 D51 -3.06558 -0.00001 -0.00002 -0.00036 -0.00038 -3.06596 D52 0.01201 -0.00000 0.00023 -0.00000 0.00023 0.01223 D53 -0.02602 0.00000 -0.00014 0.00009 -0.00005 -0.02608 D54 3.05156 0.00001 0.00011 0.00045 0.00056 3.05212 D55 0.01934 -0.00000 0.00052 -0.00038 0.00015 0.01948 D56 3.10956 0.00000 0.00000 0.00040 0.00040 3.10996 D57 -3.01767 -0.00000 0.00064 -0.00080 -0.00017 -3.01784 D58 0.07255 0.00000 0.00012 -0.00003 0.00009 0.07264 D59 3.13672 -0.00001 0.00037 -0.00066 -0.00029 3.13643 D60 -0.05003 0.00000 0.00003 0.00011 0.00014 -0.04989 D61 0.05693 -0.00002 0.00013 -0.00101 -0.00087 0.05605 D62 -3.12983 -0.00001 -0.00021 -0.00023 -0.00044 -3.13027 D63 -3.10525 0.00001 -0.00026 0.00044 0.00019 -3.10506 D64 0.08111 0.00000 -0.00028 0.00024 -0.00003 0.08108 D65 0.08213 -0.00000 0.00010 -0.00035 -0.00025 0.08189 D66 -3.01469 -0.00001 0.00008 -0.00054 -0.00047 -3.01516 D67 -0.03611 0.00000 -0.00012 0.00039 0.00027 -0.03584 D68 3.05853 0.00001 -0.00010 0.00060 0.00049 3.05903 D69 3.04815 0.00000 -0.00052 0.00058 0.00007 3.04821 D70 -0.04089 -0.00000 0.00001 -0.00021 -0.00020 -0.04109 D71 0.06703 -0.00001 -0.00074 -0.00090 -0.00164 0.06539 D72 -3.13760 -0.00001 -0.00062 -0.00064 -0.00126 -3.13886 D73 -3.06901 -0.00001 -0.00042 -0.00056 -0.00098 -3.06999 D74 0.00954 -0.00001 -0.00031 -0.00030 -0.00061 0.00894 D75 0.00635 -0.00001 0.00027 -0.00037 -0.00010 0.00624 D76 3.13304 -0.00000 0.00016 -0.00007 0.00009 3.13313 D77 -3.11818 -0.00000 0.00025 -0.00027 -0.00003 -3.11821 D78 0.00851 0.00000 0.00014 0.00003 0.00017 0.00868 D79 -2.97762 -0.00000 -0.00048 -0.00057 -0.00105 -2.97867 D80 0.16121 -0.00001 -0.00051 -0.00061 -0.00112 0.16009 D81 0.17967 -0.00001 -0.00037 -0.00088 -0.00125 0.17841 D82 -2.96469 -0.00001 -0.00040 -0.00093 -0.00132 -2.96601 D83 -3.13964 -0.00000 -0.00006 -0.00005 -0.00011 -3.13975 D84 0.01505 -0.00000 -0.00009 -0.00014 -0.00023 0.01483 D85 0.00472 -0.00000 -0.00003 -0.00001 -0.00004 0.00469 D86 -3.12377 -0.00000 -0.00006 -0.00009 -0.00016 -3.12392 D87 3.13972 0.00000 0.00006 0.00005 0.00011 3.13984 D88 0.00057 0.00000 0.00007 0.00004 0.00011 0.00068 D89 -0.00458 0.00000 0.00004 0.00001 0.00005 -0.00453 D90 3.13946 0.00000 0.00005 0.00000 0.00005 3.13950 D91 -0.00162 -0.00000 0.00002 -0.00005 -0.00004 -0.00165 D92 -3.13891 -0.00000 -0.00002 0.00000 -0.00001 -3.13893 D93 3.12714 0.00000 0.00005 0.00003 0.00008 3.12722 D94 -0.01015 0.00000 0.00001 0.00009 0.00010 -0.01005 D95 -0.00170 0.00000 -0.00001 0.00011 0.00011 -0.00159 D96 -3.14145 0.00000 -0.00003 0.00020 0.00017 -3.14129 D97 3.13562 0.00000 0.00003 0.00006 0.00008 3.13570 D98 -0.00414 0.00000 0.00001 0.00014 0.00015 -0.00399 D99 0.00185 -0.00000 0.00001 -0.00011 -0.00010 0.00175 D100 3.14155 -0.00000 -0.00000 -0.00002 -0.00003 3.14153 D101 -3.14158 -0.00000 0.00003 -0.00019 -0.00016 3.14144 D102 -0.00188 -0.00000 0.00002 -0.00011 -0.00009 -0.00196 D103 0.00132 0.00000 -0.00003 0.00005 0.00002 0.00134 D104 3.14044 0.00000 -0.00004 0.00006 0.00002 3.14047 D105 -3.13838 -0.00000 -0.00001 -0.00004 -0.00005 -3.13843 D106 0.00074 -0.00000 -0.00002 -0.00003 -0.00005 0.00069 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.009958 0.000006 NO RMS Displacement 0.002705 0.000004 NO Predicted change in Energy=-3.061945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174287 5.335297 7.759877 2 9 0 -0.077202 7.413870 1.251474 3 9 0 2.966319 10.136965 4.858133 4 8 0 2.668382 5.907869 5.074856 5 1 0 1.719326 5.734075 5.009908 6 7 0 4.852893 6.186437 1.570461 7 7 0 4.827640 8.202458 2.597951 8 7 0 4.675066 7.206275 3.498478 9 7 0 1.858918 7.717219 8.778230 10 7 0 -0.048724 9.148631 15.993152 11 6 0 4.933797 7.539052 1.461402 12 6 0 4.681510 6.016413 2.868700 13 6 0 4.384979 7.494990 4.877891 14 6 0 2.875405 7.300380 5.168812 15 6 0 2.041605 8.089387 4.111080 16 6 0 1.297431 7.387355 3.159624 17 6 0 0.634444 8.101099 2.170122 18 6 0 0.644747 9.498762 2.137381 19 6 0 1.415356 10.184808 3.060671 20 6 0 2.111382 9.479051 4.005459 21 6 0 2.514267 7.831525 6.497942 22 6 0 2.171234 7.107680 7.623492 23 6 0 1.763319 5.493373 9.386202 24 6 0 1.638882 6.840981 9.764571 25 6 0 1.281194 7.313791 11.108826 26 6 0 1.233483 6.440229 12.204294 27 6 0 0.891175 6.908137 13.464109 28 6 0 0.592881 8.266364 13.641090 29 6 0 0.641257 9.150037 12.552864 30 6 0 0.984310 8.671688 11.298409 31 6 0 0.239861 8.752997 14.938360 32 1 0 5.082571 8.050054 0.519914 33 1 0 4.559504 5.081024 3.393776 34 1 0 1.266895 6.304528 3.133173 35 1 0 0.008575 10.001650 1.408220 36 1 0 2.519654 8.909180 6.621389 37 1 0 1.613292 4.615770 10.001626 38 1 0 1.474657 5.388987 12.086804 39 1 0 0.857289 6.230842 14.310867 40 1 0 0.409121 10.200085 12.696944 41 1 0 1.024283 9.344555 10.448659 42 1 0 4.681238 8.523505 5.071036 43 1 0 4.948497 6.818630 5.524770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193676 0.000000 3 F 5.665990 5.448509 0.000000 4 O 2.789499 4.942117 4.245113 0.000000 5 H 2.815731 4.491664 4.578588 0.967021 0.000000 6 N 6.797664 5.090597 5.474908 4.138898 4.674791 7 N 6.473513 5.147071 3.509309 4.007816 4.644574 8 N 5.283368 5.260815 3.654781 2.863147 3.631555 9 N 2.609608 7.777701 4.738003 4.200471 4.260586 10 N 9.341848 14.843426 11.578253 11.708731 11.636874 11 C 7.220956 5.016957 4.707218 4.566170 5.116899 12 C 5.538384 5.216669 4.886580 2.988577 3.665927 13 C 4.225787 5.750525 2.998836 2.346157 3.197492 14 C 3.326670 4.906761 2.854996 1.410947 1.953223 15 C 4.573438 3.622569 2.367648 2.465915 2.541506 16 C 5.112939 2.351883 3.637372 2.781456 2.516919 17 C 6.423872 1.350051 4.099730 4.169489 3.852811 18 C 7.161452 2.377566 3.633110 5.061460 4.855822 19 C 6.795313 3.630292 2.374583 4.890728 4.868362 20 C 5.591986 4.079130 1.375071 3.769244 3.897111 21 C 2.817662 5.866479 2.865027 2.397786 2.691741 22 C 1.777625 6.764009 4.178030 2.860463 2.986943 23 C 1.684879 8.558599 6.596481 4.424777 4.383129 24 C 2.563697 8.703216 6.057948 4.891216 4.882472 25 C 3.990930 9.951012 7.062658 6.348993 6.315399 26 C 4.675343 11.073849 8.404443 7.291861 7.245267 27 C 6.054624 12.261402 9.423078 8.633572 8.575417 28 C 6.758748 12.436975 9.288310 9.124175 9.065245 29 C 6.314677 11.456521 8.098693 8.398898 8.350282 30 C 5.006871 10.180855 6.895836 7.014799 6.979618 31 C 8.182499 13.755894 10.533752 10.548989 10.482216 32 H 8.261058 5.250063 5.258693 5.582540 6.069202 33 H 4.981641 5.615218 5.499556 2.661963 3.332412 34 H 4.813435 2.564766 4.533332 2.427270 2.013019 35 H 8.173659 2.593941 4.546257 6.105557 5.840464 36 H 3.766706 6.149439 2.194547 3.379608 3.649478 37 H 2.420304 9.340893 7.666146 5.201518 5.116551 38 H 4.383453 11.131612 8.776220 7.131734 7.089528 39 H 6.741807 13.146124 10.443179 9.417445 9.354022 40 H 7.152385 11.789754 8.245618 9.034579 8.986235 41 H 4.962480 9.461978 5.971047 6.587232 6.564957 42 H 4.866142 6.201862 2.364218 3.300478 4.069101 43 H 3.859043 6.623671 3.922344 2.496163 3.445125 6 7 8 9 10 6 N 0.000000 7 N 2.262900 0.000000 8 N 2.188365 1.351521 0.000000 9 N 7.953560 6.873471 6.005625 0.000000 10 N 15.518198 14.286552 13.498290 7.598891 0.000000 11 C 1.359414 1.320273 2.080230 7.938677 15.446295 12 C 1.320494 2.207589 1.346266 6.766263 14.298152 13 C 3.587527 2.427877 1.438850 4.652205 12.080616 14 C 4.254346 3.351760 2.457164 3.772916 11.363666 15 C 4.240201 3.172433 2.844343 4.685528 12.110951 16 C 4.075409 3.666367 3.399417 5.656218 13.023581 17 C 4.671278 4.216183 4.346477 6.731552 13.879489 18 C 5.385294 4.403308 4.832345 6.982047 13.877532 19 C 5.479449 3.973349 4.437234 6.243094 13.056273 20 C 4.928124 3.314939 3.463383 5.093833 12.185238 21 C 5.696978 4.549639 3.749237 2.375344 9.922837 22 C 6.684248 5.788876 4.826452 1.342572 8.896343 23 C 8.432771 7.925248 6.788049 2.307436 7.765063 24 C 8.826196 7.961296 6.972502 1.337564 6.853356 25 C 10.247360 9.262937 8.333507 2.434790 5.384418 26 C 11.235789 10.406981 9.392687 3.709419 4.830625 27 C 12.556869 11.629464 10.663983 4.852691 3.507033 28 C 12.968188 11.827433 10.984562 5.054881 2.592730 29 C 12.129880 10.840849 10.101076 4.217052 3.508797 30 C 10.759897 9.523094 8.752602 2.833241 4.830657 31 C 14.372474 13.177120 12.366661 6.453013 1.162925 32 H 2.151620 2.099155 3.122477 8.871442 16.338854 33 H 2.152323 3.232427 2.130964 6.575335 14.018754 34 H 3.913489 4.070320 3.544323 5.849176 13.236270 35 H 6.168435 5.279766 5.827473 7.934698 14.609968 36 H 6.194289 4.691941 4.159118 2.551334 9.720280 37 H 9.167691 8.832370 7.640426 3.343055 7.694642 38 H 11.074380 10.449710 9.343688 4.063863 5.631622 39 H 13.352333 12.523712 11.508026 5.815725 3.487755 40 H 12.635471 11.202834 10.572274 4.860335 3.490009 41 H 10.171252 8.797927 8.136675 2.476928 5.650765 42 H 4.212527 2.498130 2.051359 4.728517 11.918722 43 H 4.005668 3.239731 2.081080 4.575801 11.831659 11 12 13 14 15 11 C 0.000000 12 C 2.088675 0.000000 13 C 3.460569 2.512164 0.000000 14 C 4.247215 3.193916 1.549620 0.000000 15 C 3.960863 3.579082 2.536279 1.560947 0.000000 16 C 4.016234 3.662801 3.535107 2.556248 1.397108 17 C 4.393474 4.605721 4.665393 3.828211 2.397406 18 C 4.763756 5.381174 5.051221 4.358704 2.798756 19 C 4.683708 5.299069 4.399553 3.859525 2.426177 20 C 4.266363 4.459556 3.141159 2.585292 1.395418 21 C 5.595213 4.600323 2.497476 1.476185 2.446838 22 C 6.766771 5.486383 3.548098 2.560945 3.649327 23 C 8.777197 7.160115 5.586093 4.721058 5.885886 24 C 8.960267 7.582251 5.643440 4.781321 5.803677 25 C 10.318190 9.008054 6.963539 6.150240 7.081542 26 C 11.415317 9.961016 8.044914 7.275560 8.298970 27 C 12.680924 11.288247 9.288391 8.538324 9.497263 28 C 12.950573 11.739828 9.579597 8.827374 9.641121 29 C 12.001737 10.951086 8.698267 7.933276 8.622626 30 C 10.660582 9.580176 7.360178 6.559625 7.287980 31 C 14.322538 13.148910 10.953429 10.222536 10.996211 32 H 1.081506 3.132624 4.448223 5.200562 4.705899 33 H 3.148978 1.079604 2.839064 3.303405 3.988056 34 H 4.214859 3.436939 3.766124 2.779002 2.177659 35 H 5.506817 6.312799 6.121672 5.445882 3.885281 36 H 5.859249 5.208109 2.918760 2.196538 2.683700 37 H 9.618043 7.890146 6.498062 5.670639 6.851861 38 H 11.379261 9.780134 8.054418 7.312600 8.439536 39 H 13.543931 12.066227 10.150059 9.423050 10.435155 40 H 12.401258 11.504382 9.179465 8.435853 8.990947 41 H 9.965687 9.050283 6.763773 5.956684 6.540283 42 H 3.749986 3.337034 1.087620 2.183261 2.842119 43 H 4.126764 2.787390 1.092460 2.157892 3.473236 16 17 18 19 20 16 C 0.000000 17 C 1.388559 0.000000 18 C 2.434958 1.398085 0.000000 19 C 2.801686 2.396820 1.384544 0.000000 20 C 2.398572 2.729205 2.375105 1.369368 0.000000 21 C 3.580830 4.726143 5.028845 4.308176 3.014819 22 C 4.557177 5.752203 6.176152 5.555124 4.326332 23 C 6.524913 7.755411 8.357018 7.883082 6.705160 24 C 6.636297 7.763533 8.137944 7.494893 6.352169 25 C 7.949559 8.996587 9.255593 8.545967 7.472309 26 C 9.094350 10.188324 10.537741 9.882348 8.787836 27 C 10.323619 11.359719 11.621826 10.919839 9.877479 28 C 10.541830 11.472234 11.569651 10.784348 9.829641 29 C 9.579696 10.435595 10.421320 9.579756 8.679151 30 C 8.245446 9.152792 9.204553 8.386636 7.423560 31 C 11.904707 12.790956 12.829075 12.021288 11.115668 32 H 4.662030 4.744641 4.940571 4.945815 4.797814 33 H 4.001889 5.101400 6.034921 6.003769 5.070513 34 H 1.083580 2.134275 3.403205 3.883796 3.398770 35 H 3.400456 2.141098 1.090544 2.177883 3.382389 36 H 3.974116 4.901101 4.895836 3.940230 2.708234 37 H 7.388805 8.627752 9.307419 8.901136 7.736512 38 H 9.149831 10.315139 10.796759 10.221276 9.079768 39 H 11.219691 12.285976 12.606278 11.937848 10.877732 40 H 9.983037 10.736410 10.585450 9.688680 8.885916 41 H 7.552170 8.380473 8.321368 7.445893 6.535648 42 H 4.049010 4.997026 5.084360 4.179411 2.941544 43 H 4.387214 5.613327 6.097522 5.466811 4.175568 21 22 23 24 25 21 C 0.000000 22 C 1.381479 0.000000 23 C 3.791163 2.424774 0.000000 24 C 3.523966 2.222329 1.405238 0.000000 25 C 4.800914 3.603084 2.552215 1.469188 0.000000 26 C 6.011536 4.723200 3.019752 2.505434 1.401941 27 C 7.212112 5.982573 4.403580 3.774939 2.421576 28 C 7.409816 6.328130 5.211859 4.260662 2.791689 29 C 6.473694 5.550744 4.965678 3.755206 2.422099 30 C 5.107947 4.166524 3.790128 2.476411 1.402842 31 C 8.789919 7.742387 6.616081 5.690444 4.221494 32 H 6.510050 7.734647 9.806381 9.939040 11.274645 33 H 4.624294 5.263237 6.625545 7.225960 8.674939 34 H 3.899914 4.650360 6.324934 6.663452 8.039270 35 H 6.073977 7.189002 9.330159 9.081648 10.146226 36 H 1.084717 2.090696 4.459145 3.864298 4.920990 37 H 4.840313 3.489475 1.082332 2.237948 2.935217 38 H 6.187257 4.833247 2.717990 2.743724 2.167657 39 H 8.145524 6.871411 5.061331 4.653168 3.406690 40 H 6.961993 6.197413 5.911684 4.625442 3.407833 41 H 4.485251 3.781624 4.062831 2.667132 2.150774 42 H 2.685267 3.849638 6.026326 5.840897 7.034104 43 H 2.810426 3.493046 5.178061 5.378657 6.698954 26 27 28 29 30 26 C 0.000000 27 C 1.386812 0.000000 28 C 2.410295 1.401814 0.000000 29 C 2.795584 2.432888 1.402659 0.000000 30 C 2.421183 2.794467 2.409493 1.385699 0.000000 31 C 3.716355 2.449721 1.429805 2.451397 3.716189 32 H 12.406923 13.653716 13.869728 12.873504 11.548078 33 H 9.514992 10.872285 11.440626 10.760967 9.389254 34 H 9.072198 10.355374 10.710715 9.859966 8.506138 35 H 11.434130 12.477711 12.369144 11.195026 10.026798 36 H 6.238493 7.312930 7.307658 6.226458 4.928306 37 H 2.885248 4.214877 5.254881 5.292754 4.304386 38 H 1.084932 2.131956 3.387127 3.880368 3.411470 39 H 2.150119 1.084839 2.159135 3.414519 3.879274 40 H 3.880567 3.414358 2.159735 1.085011 2.150056 41 H 3.400167 3.879020 3.397090 2.147610 1.084631 42 H 8.192095 9.349742 9.498768 8.525945 7.243577 43 H 7.652487 8.916444 9.324268 8.566322 7.244550 31 32 33 34 35 31 C 0.000000 32 H 15.226212 0.000000 33 H 12.861575 4.165071 0.000000 34 H 12.100092 4.943214 3.522236 0.000000 35 H 13.589603 5.508471 6.990418 4.269372 0.000000 36 H 8.625187 6.673427 5.406778 4.530041 5.888644 37 H 6.585917 10.664570 7.249848 7.081493 10.267883 38 H 4.579590 12.405291 9.229293 9.002716 11.724256 39 H 2.671372 14.537982 11.584962 11.185440 13.469135 40 H 2.673323 13.219071 11.400851 10.362281 11.297571 41 H 4.595941 10.803953 8.969217 7.925715 9.121017 42 H 10.823242 4.593249 3.831279 4.509646 6.118407 43 H 10.701808 5.155867 2.776999 4.420207 7.174986 36 37 38 39 40 36 H 0.000000 37 H 5.539031 0.000000 38 H 6.584416 2.228240 0.000000 39 H 8.310537 4.663642 2.456892 0.000000 40 H 6.559966 6.316593 4.965309 4.308189 0.000000 41 H 4.132031 4.786249 4.304983 4.963845 2.482971 42 H 2.687896 6.999529 8.326365 10.259306 8.900358 43 H 3.387071 6.001535 7.561199 9.709736 9.136753 41 42 43 41 H 0.000000 42 H 6.554866 0.000000 43 H 6.784131 1.784349 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396964 0.0578318 0.0549716 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2121133723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1673415243 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.000665 -0.000287 -0.000106 Rot= 1.000000 0.000003 -0.000006 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1917 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1118 477. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026654 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002476 0.000011864 -0.000004582 2 9 0.000001334 0.000009099 0.000001639 3 9 -0.000008138 -0.000037875 -0.000008834 4 8 0.000034749 0.000027951 -0.000007527 5 1 -0.000037381 -0.000004280 0.000013545 6 7 0.000056937 -0.000000326 0.000012359 7 7 0.000053115 0.000015785 0.000016768 8 7 -0.000021811 0.000014390 -0.000000966 9 7 -0.000009347 -0.000006506 0.000013318 10 7 0.000056637 0.000003359 -0.000006247 11 6 -0.000086926 -0.000007600 0.000004663 12 6 -0.000013415 -0.000009028 -0.000010007 13 6 0.000002956 0.000009648 -0.000006013 14 6 -0.000054331 -0.000045909 0.000008304 15 6 0.000012243 0.000036887 -0.000025502 16 6 -0.000005216 -0.000028416 -0.000009285 17 6 0.000006236 0.000031569 0.000020113 18 6 -0.000009901 -0.000020606 -0.000007583 19 6 -0.000022544 -0.000009731 -0.000034509 20 6 0.000051170 -0.000008308 0.000051355 21 6 0.000021064 -0.000004018 0.000000660 22 6 0.000013237 -0.000013365 0.000002568 23 6 0.000004556 -0.000008331 0.000009739 24 6 -0.000000003 0.000016563 -0.000016605 25 6 0.000009550 -0.000000684 -0.000008926 26 6 -0.000013396 0.000007462 0.000008639 27 6 0.000010038 0.000002280 -0.000019755 28 6 0.000047001 0.000009012 -0.000001488 29 6 0.000009164 -0.000013728 0.000000584 30 6 -0.000005290 0.000006894 0.000004724 31 6 -0.000108178 -0.000010407 0.000009003 32 1 0.000002640 0.000000456 -0.000000099 33 1 -0.000000418 -0.000007175 -0.000005072 34 1 0.000006138 0.000001886 -0.000007929 35 1 0.000003236 0.000011004 -0.000003033 36 1 -0.000006405 0.000007573 0.000000972 37 1 0.000004008 -0.000000704 -0.000002015 38 1 -0.000001131 -0.000008675 -0.000001158 39 1 0.000001174 -0.000003795 0.000004660 40 1 0.000000270 0.000004987 0.000002217 41 1 0.000000518 0.000000395 -0.000000661 42 1 -0.000008563 0.000023018 0.000007928 43 1 0.000006899 -0.000002614 -0.000005960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108178 RMS 0.000021638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095246 RMS 0.000015647 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= -1.51D-07 DEPred=-3.06D-07 R= 4.95D-01 Trust test= 4.95D-01 RLast= 7.19D-03 DXMaxT set to 3.72D-01 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00372 0.00399 0.00968 0.01161 0.01242 Eigenvalues --- 0.01337 0.01480 0.01553 0.01686 0.01792 Eigenvalues --- 0.01803 0.01834 0.01918 0.02022 0.02060 Eigenvalues --- 0.02064 0.02103 0.02123 0.02130 0.02137 Eigenvalues --- 0.02164 0.02166 0.02167 0.02197 0.02200 Eigenvalues --- 0.02210 0.02253 0.02271 0.02297 0.02356 Eigenvalues --- 0.02450 0.02502 0.02510 0.02782 0.03317 Eigenvalues --- 0.04426 0.05378 0.05521 0.06093 0.07397 Eigenvalues --- 0.07989 0.08440 0.09227 0.12083 0.12899 Eigenvalues --- 0.15717 0.15793 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16065 0.16079 Eigenvalues --- 0.16199 0.16832 0.19772 0.22042 0.22320 Eigenvalues --- 0.22821 0.23023 0.23529 0.23575 0.23692 Eigenvalues --- 0.24001 0.24120 0.24783 0.24964 0.24973 Eigenvalues --- 0.25063 0.25150 0.25606 0.25894 0.26477 Eigenvalues --- 0.26842 0.28549 0.29609 0.33131 0.34209 Eigenvalues --- 0.34385 0.34833 0.34899 0.35124 0.35271 Eigenvalues --- 0.35305 0.35342 0.35384 0.35538 0.35730 Eigenvalues --- 0.35753 0.35869 0.36107 0.36346 0.37429 Eigenvalues --- 0.40438 0.41044 0.41561 0.42285 0.42489 Eigenvalues --- 0.43199 0.43958 0.44319 0.45382 0.45485 Eigenvalues --- 0.46391 0.46520 0.46726 0.46894 0.48101 Eigenvalues --- 0.48689 0.49544 0.51517 0.52152 0.52293 Eigenvalues --- 0.53840 0.54033 0.55368 0.55750 0.56712 Eigenvalues --- 0.59916 0.66469 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.00893823D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76099 0.87367 -0.20879 -0.32024 -0.08070 RFO-DIIS coefs: -0.02121 -0.01056 0.00684 Iteration 1 RMS(Cart)= 0.00142947 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35923 -0.00001 0.00016 -0.00012 0.00004 3.35927 R2 3.18396 0.00000 -0.00006 0.00000 -0.00005 3.18391 R3 2.55123 -0.00001 0.00000 -0.00000 -0.00000 2.55123 R4 2.59851 -0.00003 -0.00004 0.00002 -0.00002 2.59849 R5 1.82741 0.00004 -0.00014 0.00014 0.00000 1.82741 R6 2.66630 -0.00002 0.00035 -0.00028 0.00007 2.66638 R7 2.56892 -0.00000 0.00006 -0.00003 0.00002 2.56894 R8 2.49537 -0.00001 -0.00008 0.00008 0.00000 2.49537 R9 2.55400 -0.00001 -0.00006 0.00007 0.00001 2.55402 R10 2.49495 -0.00000 -0.00002 0.00001 -0.00002 2.49494 R11 2.54407 0.00002 0.00003 -0.00002 0.00000 2.54408 R12 2.71903 -0.00002 0.00001 -0.00003 -0.00002 2.71901 R13 2.53709 -0.00000 0.00002 0.00000 0.00002 2.53711 R14 2.52763 -0.00003 0.00009 -0.00011 -0.00001 2.52762 R15 2.19761 -0.00002 0.00003 -0.00003 0.00000 2.19761 R16 2.04375 0.00000 -0.00004 0.00004 0.00000 2.04375 R17 2.04016 0.00000 -0.00006 0.00006 0.00000 2.04016 R18 2.92836 -0.00001 0.00001 0.00005 0.00006 2.92842 R19 2.05530 0.00002 -0.00003 0.00006 0.00002 2.05533 R20 2.06445 0.00000 -0.00005 0.00005 -0.00000 2.06445 R21 2.94976 -0.00001 -0.00008 -0.00007 -0.00015 2.94961 R22 2.78959 -0.00001 -0.00006 0.00006 -0.00000 2.78958 R23 2.64015 0.00001 -0.00004 0.00002 -0.00002 2.64013 R24 2.63696 -0.00005 0.00004 -0.00004 -0.00000 2.63696 R25 2.62400 0.00001 0.00001 0.00001 0.00003 2.62402 R26 2.04767 -0.00000 -0.00002 0.00003 0.00000 2.04767 R27 2.64200 -0.00002 0.00013 -0.00016 -0.00002 2.64198 R28 2.61641 -0.00001 0.00001 -0.00000 0.00001 2.61641 R29 2.06083 0.00001 -0.00004 0.00004 0.00000 2.06083 R30 2.58773 0.00003 -0.00014 0.00013 -0.00000 2.58773 R31 2.61062 -0.00001 -0.00000 -0.00003 -0.00003 2.61058 R32 2.04982 0.00001 0.00000 0.00000 0.00001 2.04982 R33 2.65551 0.00001 -0.00002 0.00004 0.00003 2.65554 R34 2.04531 -0.00000 -0.00001 0.00001 0.00000 2.04531 R35 2.77636 -0.00001 0.00008 -0.00009 -0.00002 2.77635 R36 2.64928 -0.00000 0.00005 -0.00005 -0.00000 2.64928 R37 2.65099 0.00001 0.00004 -0.00003 0.00000 2.65099 R38 2.62069 -0.00001 0.00000 -0.00000 0.00000 2.62069 R39 2.05022 0.00001 -0.00006 0.00006 -0.00000 2.05022 R40 2.64904 -0.00000 0.00003 -0.00003 -0.00000 2.64904 R41 2.05005 0.00001 -0.00003 0.00003 -0.00000 2.05005 R42 2.65064 -0.00001 0.00004 -0.00004 0.00000 2.65064 R43 2.70194 0.00001 -0.00009 0.00009 0.00000 2.70194 R44 2.61859 -0.00000 -0.00003 0.00003 0.00000 2.61859 R45 2.05037 0.00001 -0.00003 0.00003 -0.00000 2.05037 R46 2.04966 0.00000 -0.00003 0.00003 0.00000 2.04966 A1 1.55089 -0.00000 -0.00005 0.00004 -0.00001 1.55088 A2 1.90270 -0.00001 0.00010 -0.00017 -0.00007 1.90263 A3 1.78719 0.00000 -0.00025 0.00025 -0.00000 1.78719 A4 1.78472 -0.00001 -0.00024 0.00022 -0.00002 1.78470 A5 1.91688 0.00001 0.00009 -0.00007 0.00002 1.91690 A6 2.11022 -0.00002 -0.00010 0.00006 -0.00003 2.11018 A7 2.24821 0.00001 -0.00001 0.00000 -0.00001 2.24821 A8 1.95529 -0.00000 -0.00002 0.00001 -0.00001 1.95529 A9 2.01099 0.00001 0.00030 -0.00028 0.00002 2.01101 A10 2.15095 -0.00001 -0.00014 0.00013 -0.00002 2.15093 A11 2.12121 -0.00001 -0.00016 0.00015 -0.00000 2.12121 A12 1.92488 -0.00001 0.00010 -0.00011 -0.00002 1.92487 A13 2.21979 -0.00000 0.00001 0.00001 0.00002 2.21982 A14 2.13851 0.00001 -0.00010 0.00010 -0.00001 2.13850 A15 1.92963 -0.00001 0.00001 -0.00004 -0.00003 1.92960 A16 1.88082 0.00001 -0.00005 0.00002 -0.00003 1.88080 A17 1.91712 0.00000 0.00014 -0.00009 0.00005 1.91717 A18 1.92919 -0.00002 0.00006 -0.00014 -0.00008 1.92912 A19 1.88975 0.00002 -0.00007 0.00016 0.00009 1.88984 A20 1.91751 0.00000 -0.00009 0.00008 -0.00001 1.91751 A21 1.82800 0.00004 -0.00004 0.00007 0.00003 1.82803 A22 1.95558 0.00001 0.00029 -0.00023 0.00006 1.95564 A23 1.95969 -0.00001 -0.00029 0.00021 -0.00009 1.95961 A24 1.90674 -0.00005 -0.00011 -0.00008 -0.00019 1.90656 A25 1.94139 -0.00003 -0.00021 -0.00007 -0.00028 1.94111 A26 1.87294 0.00003 0.00035 0.00009 0.00044 1.87338 A27 2.08519 0.00006 0.00016 -0.00008 0.00008 2.08527 A28 2.12700 -0.00007 -0.00014 0.00005 -0.00008 2.12691 A29 2.06633 0.00002 -0.00004 0.00003 -0.00001 2.06632 A30 2.07297 -0.00002 0.00016 -0.00013 0.00002 2.07299 A31 2.13385 0.00001 -0.00008 0.00005 -0.00002 2.13383 A32 2.07466 0.00001 -0.00006 0.00006 0.00001 2.07466 A33 2.06568 -0.00000 -0.00005 0.00003 -0.00001 2.06566 A34 2.09074 -0.00002 0.00018 -0.00016 0.00002 2.09077 A35 2.12590 0.00002 -0.00015 0.00015 -0.00000 2.12590 A36 2.07583 -0.00001 -0.00007 0.00004 -0.00003 2.07580 A37 2.06276 0.00001 -0.00003 0.00006 0.00003 2.06278 A38 2.14369 -0.00000 0.00010 -0.00009 0.00001 2.14370 A39 2.08015 0.00000 0.00017 -0.00013 0.00004 2.08020 A40 2.04951 -0.00003 -0.00001 -0.00002 -0.00003 2.04948 A41 2.09123 0.00004 0.00009 -0.00004 0.00005 2.09128 A42 2.14132 -0.00001 -0.00009 0.00007 -0.00002 2.14130 A43 2.22157 0.00002 -0.00011 0.00012 0.00001 2.22158 A44 2.04735 -0.00001 0.00009 -0.00006 0.00003 2.04738 A45 2.01425 -0.00001 0.00002 -0.00007 -0.00005 2.01421 A46 1.96826 0.00001 0.00001 -0.00001 -0.00000 1.96826 A47 2.19506 0.00001 -0.00002 0.00007 0.00005 2.19511 A48 2.11839 -0.00002 0.00002 -0.00006 -0.00004 2.11835 A49 1.95139 -0.00001 0.00010 -0.00007 0.00003 1.95142 A50 2.10202 0.00000 -0.00007 0.00004 -0.00002 2.10199 A51 2.22966 0.00001 -0.00003 0.00003 -0.00001 2.22965 A52 1.99886 0.00000 -0.00004 0.00003 -0.00001 1.99885 A53 2.09895 -0.00001 0.00007 -0.00007 -0.00000 2.09895 A54 2.18528 0.00000 -0.00003 0.00004 0.00002 2.18530 A55 2.12082 -0.00000 -0.00002 0.00001 -0.00001 2.12081 A56 2.07908 0.00001 0.00001 -0.00001 0.00001 2.07909 A57 2.08328 -0.00000 0.00001 -0.00001 0.00000 2.08328 A58 2.10366 0.00000 0.00000 -0.00001 -0.00001 2.10366 A59 2.10781 0.00000 0.00005 -0.00003 0.00002 2.10784 A60 2.07164 -0.00000 -0.00005 0.00004 -0.00002 2.07162 A61 2.08762 0.00000 -0.00005 0.00005 0.00000 2.08762 A62 2.10148 -0.00000 -0.00002 0.00001 -0.00001 2.10147 A63 2.09408 -0.00000 0.00007 -0.00006 0.00001 2.09409 A64 2.10032 -0.00000 0.00007 -0.00007 0.00001 2.10032 A65 2.09076 0.00000 -0.00005 0.00004 -0.00001 2.09076 A66 2.09210 0.00000 -0.00002 0.00003 0.00000 2.09210 A67 2.08680 0.00000 -0.00005 0.00005 -0.00001 2.08679 A68 2.09358 -0.00000 0.00007 -0.00006 0.00001 2.09359 A69 2.10280 -0.00000 -0.00002 0.00002 -0.00000 2.10280 A70 2.10468 -0.00000 0.00002 -0.00002 0.00000 2.10468 A71 2.07924 0.00000 0.00003 -0.00002 0.00001 2.07924 A72 2.09927 0.00000 -0.00005 0.00004 -0.00001 2.09926 A73 3.14170 0.00000 0.00003 -0.00002 0.00001 3.14171 A74 3.13999 0.00010 0.00084 0.00100 0.00184 3.14183 D1 -0.00789 -0.00000 0.00021 -0.00036 -0.00014 -0.00803 D2 3.07569 -0.00000 0.00025 -0.00031 -0.00006 3.07563 D3 0.00095 0.00000 -0.00037 0.00050 0.00013 0.00108 D4 3.12683 0.00000 -0.00015 0.00023 0.00008 3.12691 D5 -2.87964 -0.00000 0.00065 -0.00058 0.00006 -2.87958 D6 -0.81469 -0.00004 0.00064 -0.00076 -0.00012 -0.81481 D7 1.29466 0.00001 0.00109 -0.00067 0.00043 1.29509 D8 0.00292 0.00004 0.00046 -0.00004 0.00042 0.00333 D9 3.13587 -0.00000 0.00010 -0.00014 -0.00004 3.13583 D10 -0.01057 -0.00002 -0.00025 -0.00001 -0.00026 -0.01083 D11 3.13050 -0.00001 0.00002 -0.00010 -0.00008 3.13042 D12 -0.01205 0.00002 0.00027 -0.00007 0.00020 -0.01186 D13 -3.03047 0.00002 0.00040 -0.00004 0.00036 -3.03011 D14 0.00565 -0.00004 -0.00046 0.00007 -0.00039 0.00526 D15 -3.12747 0.00000 -0.00011 0.00017 0.00006 -3.12741 D16 0.01500 0.00000 -0.00000 0.00005 0.00005 0.01504 D17 -3.12611 -0.00001 -0.00026 0.00014 -0.00012 -3.12623 D18 3.02089 0.00000 -0.00016 0.00002 -0.00014 3.02075 D19 -0.12022 -0.00001 -0.00041 0.00011 -0.00030 -0.12052 D20 1.75513 -0.00002 0.00003 -0.00025 -0.00022 1.75491 D21 -0.35498 0.00001 -0.00002 -0.00008 -0.00010 -0.35508 D22 -2.44356 -0.00000 0.00004 -0.00014 -0.00010 -2.44366 D23 -1.23758 -0.00002 0.00019 -0.00021 -0.00002 -1.23761 D24 2.93549 0.00000 0.00014 -0.00004 0.00010 2.93559 D25 0.84691 -0.00000 0.00019 -0.00009 0.00010 0.84701 D26 0.01287 0.00000 0.00002 0.00010 0.00012 0.01298 D27 -3.07359 0.00000 -0.00001 0.00005 0.00004 -3.07356 D28 -0.01236 -0.00000 -0.00031 0.00030 -0.00002 -0.01237 D29 -3.14004 -0.00000 -0.00013 -0.00001 -0.00014 -3.14018 D30 1.20768 0.00001 0.00077 -0.00002 0.00074 1.20842 D31 -0.89014 0.00001 0.00050 0.00025 0.00076 -0.88938 D32 -2.95455 0.00001 0.00027 0.00024 0.00051 -2.95405 D33 -2.99441 0.00000 0.00075 -0.00010 0.00065 -2.99376 D34 1.19096 -0.00000 0.00049 0.00017 0.00066 1.19162 D35 -0.87346 0.00000 0.00025 0.00015 0.00041 -0.87305 D36 -0.89326 0.00000 0.00063 0.00001 0.00065 -0.89261 D37 -2.99107 -0.00000 0.00037 0.00029 0.00066 -2.99041 D38 1.22770 0.00001 0.00014 0.00027 0.00041 1.22811 D39 -0.08370 -0.00000 -0.00029 -0.00012 -0.00041 -0.08411 D40 -3.11993 0.00001 -0.00013 -0.00010 -0.00022 -3.12016 D41 1.93392 0.00002 -0.00024 -0.00021 -0.00045 1.93347 D42 -1.10231 0.00003 -0.00008 -0.00019 -0.00027 -1.10258 D43 -2.24253 -0.00002 -0.00035 -0.00029 -0.00064 -2.24316 D44 1.00443 -0.00002 -0.00018 -0.00027 -0.00045 1.00398 D45 0.14007 0.00001 0.00047 0.00029 0.00076 0.14083 D46 -3.00783 0.00000 0.00021 0.00018 0.00039 -3.00744 D47 -1.90213 -0.00002 0.00086 0.00010 0.00096 -1.90117 D48 1.23315 -0.00002 0.00059 0.00000 0.00059 1.23374 D49 2.29637 0.00004 0.00089 0.00019 0.00108 2.29745 D50 -0.85153 0.00003 0.00062 0.00008 0.00071 -0.85082 D51 -3.06596 0.00001 -0.00007 0.00009 0.00002 -3.06594 D52 0.01223 0.00000 0.00033 -0.00020 0.00013 0.01237 D53 -0.02608 -0.00001 -0.00023 0.00007 -0.00016 -0.02624 D54 3.05212 -0.00001 0.00017 -0.00021 -0.00005 3.05207 D55 0.01948 0.00000 0.00037 -0.00041 -0.00004 0.01944 D56 3.10996 -0.00000 0.00013 -0.00021 -0.00008 3.10988 D57 -3.01784 0.00001 0.00052 -0.00038 0.00014 -3.01770 D58 0.07264 0.00000 0.00029 -0.00019 0.00010 0.07274 D59 3.13643 0.00000 0.00045 -0.00051 -0.00006 3.13637 D60 -0.04989 0.00000 0.00000 0.00016 0.00016 -0.04973 D61 0.05605 0.00000 0.00006 -0.00023 -0.00017 0.05588 D62 -3.13027 0.00001 -0.00038 0.00043 0.00005 -3.13022 D63 -3.10506 0.00000 -0.00027 0.00041 0.00014 -3.10492 D64 0.08108 -0.00000 -0.00035 0.00031 -0.00004 0.08104 D65 0.08189 -0.00000 0.00019 -0.00027 -0.00008 0.08180 D66 -3.01516 -0.00001 0.00010 -0.00037 -0.00027 -3.01542 D67 -0.03584 -0.00000 -0.00015 0.00016 0.00001 -0.03583 D68 3.05903 0.00000 -0.00006 0.00026 0.00020 3.05923 D69 3.04821 -0.00000 -0.00034 0.00028 -0.00006 3.04815 D70 -0.04109 0.00000 -0.00010 0.00008 -0.00002 -0.04111 D71 0.06539 -0.00000 -0.00067 -0.00000 -0.00067 0.06472 D72 -3.13886 -0.00000 -0.00063 0.00005 -0.00058 -3.13944 D73 -3.06999 0.00000 -0.00041 0.00010 -0.00031 -3.07030 D74 0.00894 0.00000 -0.00037 0.00015 -0.00022 0.00872 D75 0.00624 -0.00000 0.00048 -0.00058 -0.00010 0.00615 D76 3.13313 0.00000 0.00029 -0.00025 0.00003 3.13316 D77 -3.11821 -0.00000 0.00024 -0.00028 -0.00004 -3.11825 D78 0.00868 -0.00000 0.00004 0.00005 0.00009 0.00877 D79 -2.97867 -0.00001 -0.00039 -0.00026 -0.00065 -2.97932 D80 0.16009 -0.00001 -0.00044 -0.00022 -0.00066 0.15943 D81 0.17841 -0.00001 -0.00018 -0.00060 -0.00079 0.17763 D82 -2.96601 -0.00001 -0.00024 -0.00056 -0.00080 -2.96681 D83 -3.13975 -0.00000 -0.00009 0.00004 -0.00005 -3.13980 D84 0.01483 -0.00000 -0.00011 0.00001 -0.00011 0.01472 D85 0.00469 -0.00000 -0.00003 -0.00001 -0.00004 0.00464 D86 -3.12392 -0.00000 -0.00006 -0.00004 -0.00009 -3.12402 D87 3.13984 0.00000 0.00008 -0.00002 0.00006 3.13990 D88 0.00068 -0.00000 0.00011 -0.00008 0.00003 0.00071 D89 -0.00453 0.00000 0.00003 0.00002 0.00005 -0.00448 D90 3.13950 0.00000 0.00005 -0.00003 0.00002 3.13952 D91 -0.00165 0.00000 0.00002 -0.00000 0.00002 -0.00163 D92 -3.13893 -0.00000 -0.00001 -0.00001 -0.00002 -3.13895 D93 3.12722 0.00000 0.00005 0.00002 0.00007 3.12729 D94 -0.01005 -0.00000 0.00001 0.00002 0.00003 -0.01002 D95 -0.00159 -0.00000 -0.00001 0.00001 -0.00001 -0.00160 D96 -3.14129 -0.00001 -0.00003 -0.00002 -0.00005 -3.14134 D97 3.13570 0.00000 0.00002 0.00001 0.00003 3.13573 D98 -0.00399 -0.00000 0.00001 -0.00002 -0.00001 -0.00401 D99 0.00175 0.00000 0.00001 0.00001 0.00002 0.00176 D100 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D101 3.14144 0.00001 0.00003 0.00004 0.00006 3.14150 D102 -0.00196 0.00000 0.00001 0.00003 0.00004 -0.00192 D103 0.00134 -0.00000 -0.00002 -0.00002 -0.00004 0.00130 D104 3.14047 -0.00000 -0.00004 0.00003 -0.00001 3.14046 D105 -3.13843 -0.00000 -0.00001 -0.00001 -0.00002 -3.13845 D106 0.00069 0.00000 -0.00003 0.00004 0.00001 0.00070 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.006428 0.000006 NO RMS Displacement 0.001429 0.000004 NO Predicted change in Energy=-2.521788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173464 5.335025 7.760130 2 9 0 -0.074555 7.413188 1.248468 3 9 0 2.964929 10.136498 4.858346 4 8 0 2.667110 5.907510 5.074980 5 1 0 1.718090 5.733740 5.009414 6 7 0 4.853151 6.188006 1.570907 7 7 0 4.827417 8.203483 2.599483 8 7 0 4.674568 7.206785 3.499403 9 7 0 1.857842 7.717024 8.778295 10 7 0 -0.045322 9.149184 15.994194 11 6 0 4.933736 7.540711 1.462589 12 6 0 4.681268 6.017262 2.868986 13 6 0 4.383798 7.494758 4.878817 14 6 0 2.874023 7.300084 5.168826 15 6 0 2.041125 8.088889 4.110349 16 6 0 1.298077 7.386813 3.158064 17 6 0 0.635936 8.100509 2.167941 18 6 0 0.646118 9.498162 2.135234 19 6 0 1.415722 10.184243 3.059341 20 6 0 2.110874 9.478561 4.004825 21 6 0 2.512463 7.831246 6.497831 22 6 0 2.169988 7.107413 7.623536 23 6 0 1.763132 5.493228 9.386576 24 6 0 1.638400 6.840857 9.764822 25 6 0 1.281161 7.313744 11.109161 26 6 0 1.233344 6.440144 12.204593 27 6 0 0.891526 6.908135 13.464511 28 6 0 0.593817 8.266471 13.641625 29 6 0 0.642289 9.150182 12.553433 30 6 0 0.984839 8.671747 11.298873 31 6 0 0.241240 8.753163 14.938995 32 1 0 5.082802 8.052227 0.521426 33 1 0 4.559221 5.081582 3.393538 34 1 0 1.267726 6.303980 3.131546 35 1 0 0.010775 10.001015 1.405324 36 1 0 2.517345 8.908920 6.621167 37 1 0 1.613609 4.615659 10.002173 38 1 0 1.474001 5.388796 12.087007 39 1 0 0.857542 6.230801 14.311233 40 1 0 0.410606 10.200317 12.697612 41 1 0 1.024870 9.344643 10.449148 42 1 0 4.679926 8.523198 5.072624 43 1 0 4.947008 6.818102 5.525654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.195421 0.000000 3 F 5.665766 5.448495 0.000000 4 O 2.789526 4.942265 4.244993 0.000000 5 H 2.816518 4.492086 4.578396 0.967023 0.000000 6 N 6.798145 5.087958 5.473868 4.139563 4.675285 7 N 6.473314 5.145788 3.508257 4.008304 4.644923 8 N 5.283257 5.259608 3.654150 2.863643 3.631908 9 N 2.609635 7.779766 4.737668 4.200452 4.261151 10 N 9.341875 14.847591 11.577716 11.708756 11.637881 11 C 7.221023 5.014488 4.705899 4.566652 5.117176 12 C 5.538757 5.214647 4.885845 2.989196 3.666366 13 C 4.225161 5.750043 2.998733 2.346242 3.197536 14 C 3.326725 4.906741 2.854804 1.410986 1.953210 15 C 4.574077 3.622573 2.367618 2.465925 2.541535 16 C 5.114210 2.351887 3.637323 2.781574 2.517252 17 C 6.425299 1.350051 4.099724 4.169627 3.853131 18 C 7.162677 2.377571 3.633138 5.061551 4.856018 19 C 6.796065 3.630279 2.374604 4.890728 4.868387 20 C 5.592417 4.079138 1.375060 3.769222 3.897071 21 C 2.817701 5.867133 2.864755 2.397745 2.691830 22 C 1.777647 6.765572 4.177746 2.860426 2.987444 23 C 1.684852 8.561082 6.596145 4.424778 4.383995 24 C 2.563711 8.705749 6.057593 4.891217 4.883233 25 C 3.990932 9.953949 7.062272 6.348991 6.316188 26 C 4.675293 11.076736 8.404092 7.291829 7.246005 27 C 6.054585 12.264587 9.422706 8.633549 8.576192 28 C 6.758745 12.440464 9.287903 9.124179 9.066078 29 C 6.314719 11.460072 8.098261 8.398933 8.351147 30 C 5.006919 10.184150 6.895407 7.014833 6.980461 31 C 8.182497 13.759571 10.533355 10.548999 10.483062 32 H 8.261130 5.247408 5.257228 5.583031 6.069490 33 H 4.982289 5.613340 5.499055 2.662610 3.332925 34 H 4.814875 2.564769 4.533269 2.427427 2.013552 35 H 8.175099 2.593980 4.546289 6.105675 5.840721 36 H 3.766725 6.149882 2.194268 3.379584 3.649428 37 H 2.420264 9.343629 7.665812 5.201535 5.117485 38 H 4.383378 11.134186 8.775937 7.131696 7.090196 39 H 6.741736 13.149245 10.442826 9.417399 9.354755 40 H 7.152444 11.793488 8.245163 9.034629 8.987113 41 H 4.962573 9.465293 5.970588 6.587300 6.565812 42 H 4.865130 6.201724 2.364290 3.300494 4.069096 43 H 3.858101 6.623031 3.922459 2.496041 3.445033 6 7 8 9 10 6 N 0.000000 7 N 2.262914 0.000000 8 N 2.188355 1.351527 0.000000 9 N 7.953378 6.872608 6.005081 0.000000 10 N 15.517565 14.284825 13.497040 7.598836 0.000000 11 C 1.359425 1.320265 2.080213 7.937995 15.444927 12 C 1.320495 2.207613 1.346268 6.766156 14.297577 13 C 3.587501 2.427849 1.438839 4.651428 12.079149 14 C 4.254255 3.351626 2.457161 3.772895 11.363554 15 C 4.239058 3.171635 2.843657 4.686320 12.112112 16 C 4.073666 3.665406 3.398472 5.657683 13.026009 17 C 4.668942 4.214895 4.345351 6.733267 13.882691 18 C 5.382817 4.401702 4.831125 6.983623 13.880585 19 C 5.477341 3.971717 4.436100 6.244123 13.058194 20 C 4.926641 3.313670 3.462505 5.094414 12.186166 21 C 5.696810 4.549141 3.749029 2.375309 9.922708 22 C 6.684235 5.788299 4.826103 1.342583 8.896311 23 C 8.433007 7.924642 6.787602 2.307432 7.765124 24 C 8.826159 7.960443 6.971922 1.337557 6.853347 25 C 10.247179 9.261867 8.332771 2.434775 5.384417 26 C 11.235741 10.406001 9.392024 3.709439 4.830627 27 C 12.556706 11.628327 10.663207 4.852699 3.507033 28 C 12.967813 11.826082 10.983630 5.054862 2.592733 29 C 12.129375 10.839403 10.100076 4.217011 3.508796 30 C 10.759467 9.521767 8.751683 2.833186 4.830654 31 C 14.372040 13.175687 12.365677 6.453000 1.162925 32 H 2.151620 2.099147 3.122462 8.870660 16.337304 33 H 2.152336 3.232447 2.130962 6.575608 14.018693 34 H 3.912073 4.069718 3.543579 5.850701 13.238844 35 H 6.165635 5.277989 5.826135 7.936559 14.613825 36 H 6.193908 4.691270 4.158880 2.551228 9.720012 37 H 9.168050 8.831809 7.639988 3.343051 7.694753 38 H 11.074554 10.448969 9.343215 4.063933 5.631605 39 H 13.352252 12.522638 11.507298 5.815742 3.487762 40 H 12.634809 11.201239 10.571171 4.860276 3.490015 41 H 10.170706 8.796525 8.135705 2.476841 5.650757 42 H 4.212500 2.498078 2.051340 4.727164 11.916398 43 H 4.005728 3.239762 2.081104 4.575006 11.829946 11 12 13 14 15 11 C 0.000000 12 C 2.088681 0.000000 13 C 3.460514 2.512152 0.000000 14 C 4.246941 3.193905 1.549652 0.000000 15 C 3.959587 3.578125 2.536070 1.560867 0.000000 16 C 4.014515 3.661314 3.534730 2.556226 1.397096 17 C 4.391125 4.603921 4.665002 3.828188 2.397423 18 C 4.761064 5.379358 5.050854 4.358645 2.798780 19 C 4.681271 5.297524 4.399238 3.859396 2.426160 20 C 4.264595 4.458436 3.140942 2.585161 1.395417 21 C 5.594697 4.600302 2.497263 1.476183 2.447164 22 C 6.766337 5.486411 3.547460 2.560936 3.649984 23 C 8.776929 7.160245 5.585150 4.721041 5.886706 24 C 8.959694 7.582211 5.642503 4.781301 5.804553 25 C 10.317420 9.007890 6.962493 6.150201 7.082497 26 C 11.414675 9.960953 8.043915 7.275531 8.299859 27 C 12.680132 11.288089 9.287316 8.538285 9.498216 28 C 12.949538 11.739504 9.578429 8.827320 9.642170 29 C 12.000573 10.950665 8.697072 7.933217 8.623732 30 C 10.659527 9.579816 7.359031 6.559570 7.289056 31 C 14.321421 13.148541 10.952240 10.222485 10.997292 32 H 1.081506 3.132626 4.448172 5.200264 4.704626 33 H 3.148990 1.079605 2.839057 3.303527 3.987295 34 H 4.213615 3.435610 3.765742 2.779015 2.177637 35 H 5.503809 6.310792 6.121258 5.445839 3.885319 36 H 5.858487 5.207986 2.918781 2.196559 2.683923 37 H 9.617882 7.890334 6.497071 5.670628 6.852713 38 H 11.378873 9.780258 8.053570 7.312613 8.440332 39 H 13.543222 12.066130 10.149017 9.423013 10.436062 40 H 12.399917 11.503843 9.178227 8.435781 8.992097 41 H 9.964520 9.049839 6.762623 5.956627 6.541412 42 H 3.749940 3.337026 1.087632 2.183242 2.842159 43 H 4.126844 2.787445 1.092459 2.157984 3.473059 16 17 18 19 20 16 C 0.000000 17 C 1.388573 0.000000 18 C 2.434960 1.398073 0.000000 19 C 2.801642 2.396791 1.384546 0.000000 20 C 2.398552 2.729214 2.375134 1.369366 0.000000 21 C 3.581382 4.726711 5.029324 4.308439 3.014963 22 C 4.558370 5.753527 6.177323 5.555869 4.326767 23 C 6.526584 7.757394 8.358778 7.884175 6.705747 24 C 6.638007 7.765581 8.139810 7.496085 6.352817 25 C 7.951450 8.998928 9.257770 8.547366 7.473048 26 C 9.096156 10.190588 10.539843 9.883682 8.788529 27 C 10.325564 11.362199 11.624155 10.921320 9.878237 28 C 10.543947 11.474961 11.572243 10.786014 9.830490 29 C 9.581883 10.438405 10.424009 9.581507 8.680051 30 C 8.247541 9.155433 9.207060 8.388277 7.424422 31 C 11.906896 12.793810 12.831806 12.023044 11.116556 32 H 4.660341 4.742147 4.937537 4.943074 4.795920 33 H 4.000574 5.099820 6.033397 6.002534 5.069664 34 H 1.083583 2.134293 3.403209 3.883755 3.398747 35 H 3.400484 2.141106 1.090546 2.177893 3.382422 36 H 3.974482 4.901474 4.896150 3.940384 2.708313 37 H 7.390580 8.629901 9.309328 8.902314 7.737136 38 H 9.151450 10.317150 10.798613 10.222449 9.080388 39 H 11.221569 12.288386 12.608540 11.939277 10.878457 40 H 9.985308 10.739363 10.588310 9.690551 8.886866 41 H 7.554313 8.383169 8.323952 7.447613 6.536562 42 H 4.048927 4.996969 5.084330 4.179402 2.941588 43 H 4.386754 5.612855 6.097156 5.466587 4.175478 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791131 2.424754 0.000000 24 C 3.523931 2.222328 1.405252 0.000000 25 C 4.800862 3.603077 2.552230 1.469179 0.000000 26 C 6.011526 4.723202 3.019694 2.505419 1.401940 27 C 7.212087 5.982572 4.403546 3.774923 2.421572 28 C 7.409751 6.328121 5.211873 4.260649 2.791685 29 C 6.473597 5.550735 4.965742 3.755206 2.422103 30 C 5.107845 4.166512 3.790198 2.476411 1.402843 31 C 8.789860 7.742384 6.616094 5.690434 4.221492 32 H 6.509446 7.734153 9.806098 9.938395 11.273773 33 H 4.624555 5.263584 6.626015 7.226307 8.675198 34 H 3.900486 4.651619 6.326780 6.665282 8.041277 35 H 6.074534 7.190361 9.332270 9.083885 10.148879 36 H 1.084720 2.090653 4.459067 3.864194 4.920856 37 H 4.840284 3.489456 1.082332 2.237958 2.935236 38 H 6.187314 4.833282 2.717872 2.743729 2.167671 39 H 8.145516 6.871408 5.061260 4.653145 3.406682 40 H 6.961866 6.197397 5.911766 4.625441 3.407836 41 H 4.485110 3.781611 4.062942 2.667146 2.150780 42 H 2.684755 3.848557 6.024831 5.839339 7.032365 43 H 2.810444 3.492370 5.176782 5.377541 6.697734 26 27 28 29 30 26 C 0.000000 27 C 1.386812 0.000000 28 C 2.410296 1.401813 0.000000 29 C 2.795593 2.432891 1.402660 0.000000 30 C 2.421184 2.794463 2.409488 1.385699 0.000000 31 C 3.716353 2.449715 1.429808 2.451402 3.716189 32 H 12.406189 13.652809 13.868543 12.872173 11.546881 33 H 9.515348 10.872570 11.440771 10.761020 9.389346 34 H 9.074134 10.357446 10.712949 9.862251 8.508324 35 H 11.436725 12.480610 12.372374 11.198351 10.029858 36 H 6.238442 7.312851 7.307498 6.226221 4.928058 37 H 2.885135 4.214812 5.254904 5.292853 4.304490 38 H 1.084931 2.131944 3.387119 3.880377 3.411481 39 H 2.150112 1.084838 2.159139 3.414525 3.879270 40 H 3.880575 3.414364 2.159742 1.085010 2.150056 41 H 3.400171 3.879016 3.397082 2.147603 1.084631 42 H 8.190423 9.347950 9.496840 8.523974 7.241679 43 H 7.651299 8.915183 9.322930 8.564980 7.243261 31 32 33 34 35 31 C 0.000000 32 H 15.224925 0.000000 33 H 12.861690 4.165080 0.000000 34 H 12.102398 4.942054 3.520914 0.000000 35 H 13.593032 5.504953 6.988717 4.269407 0.000000 36 H 8.625032 6.672505 5.406974 4.530421 5.889022 37 H 6.585936 10.664420 7.250363 7.083472 10.270196 38 H 4.579575 12.404836 9.229809 9.004465 11.726548 39 H 2.671371 14.537165 11.585301 11.187448 13.471971 40 H 2.673339 13.217534 11.400800 10.364637 11.301122 41 H 4.595939 10.802630 8.969224 7.927920 9.124142 42 H 10.821280 4.593204 3.831269 4.509526 6.118333 43 H 10.700453 5.155948 2.777013 4.419637 7.174569 36 37 38 39 40 36 H 0.000000 37 H 5.538956 0.000000 38 H 6.584470 2.227951 0.000000 39 H 8.310498 4.663509 2.456863 0.000000 40 H 6.559668 6.316725 4.965318 4.308199 0.000000 41 H 4.131680 4.786407 4.305001 4.963840 2.482959 42 H 2.687661 6.997972 8.324903 10.257563 8.898329 43 H 3.387466 6.000126 7.560161 9.708504 9.135387 41 42 43 41 H 0.000000 42 H 6.552955 0.000000 43 H 6.782873 1.784354 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398459 0.0578231 0.0549674 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2513254559 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.2065461572 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.000122 -0.000226 0.000133 Rot= 1.000000 0.000005 -0.000004 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2420 2176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3222 373. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026674 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010831 0.000021607 -0.000020001 2 9 -0.000005162 0.000008918 0.000002068 3 9 -0.000009066 -0.000021198 -0.000005575 4 8 0.000036758 0.000044431 -0.000021918 5 1 -0.000039214 -0.000005052 0.000019517 6 7 0.000007542 0.000007077 0.000006649 7 7 0.000013025 0.000001532 0.000012463 8 7 -0.000002794 0.000012683 0.000006937 9 7 -0.000008936 -0.000011963 0.000014680 10 7 -0.000008859 -0.000009941 -0.000019320 11 6 -0.000020029 -0.000019031 0.000001447 12 6 0.000007045 0.000000541 -0.000008849 13 6 0.000012686 0.000020037 -0.000012328 14 6 -0.000032636 -0.000075779 0.000022004 15 6 -0.000002635 0.000056335 -0.000025010 16 6 -0.000015441 -0.000035759 -0.000005207 17 6 0.000022951 0.000028251 0.000021003 18 6 -0.000007247 -0.000020794 -0.000009728 19 6 -0.000022299 -0.000001964 -0.000028452 20 6 0.000035901 -0.000020045 0.000043114 21 6 0.000008741 0.000005013 0.000003589 22 6 0.000002130 -0.000015853 -0.000000774 23 6 -0.000009186 -0.000009869 0.000020541 24 6 0.000007373 0.000015036 -0.000021489 25 6 0.000006821 -0.000003550 -0.000007067 26 6 -0.000008836 0.000011069 0.000014091 27 6 0.000004105 -0.000000926 -0.000023329 28 6 -0.000011172 -0.000000769 -0.000008424 29 6 0.000002817 -0.000018566 -0.000002151 30 6 0.000000931 0.000010389 0.000007152 31 6 0.000019813 0.000015660 0.000032855 32 1 0.000000003 0.000000572 -0.000000699 33 1 -0.000002231 -0.000008165 -0.000005819 34 1 0.000007499 0.000001783 -0.000004997 35 1 0.000003157 0.000010150 -0.000000885 36 1 -0.000003149 0.000003456 0.000000295 37 1 0.000003952 0.000000440 -0.000002228 38 1 0.000000022 -0.000007339 -0.000001315 39 1 -0.000001035 -0.000003236 0.000005440 40 1 -0.000001717 0.000004499 0.000002456 41 1 0.000001903 -0.000000644 -0.000000947 42 1 -0.000005550 0.000016043 0.000004701 43 1 0.000001190 -0.000005080 -0.000004488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075779 RMS 0.000016844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038882 RMS 0.000009379 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.05D-07 DEPred=-2.52D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 4.06D-03 DXMaxT set to 3.72D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00305 0.00493 0.00959 0.01161 0.01230 Eigenvalues --- 0.01347 0.01506 0.01553 0.01707 0.01792 Eigenvalues --- 0.01810 0.01834 0.01971 0.02022 0.02061 Eigenvalues --- 0.02064 0.02118 0.02123 0.02131 0.02163 Eigenvalues --- 0.02166 0.02166 0.02186 0.02197 0.02200 Eigenvalues --- 0.02233 0.02257 0.02298 0.02316 0.02392 Eigenvalues --- 0.02452 0.02499 0.02542 0.02958 0.03295 Eigenvalues --- 0.05364 0.05522 0.06037 0.06717 0.07266 Eigenvalues --- 0.07919 0.08440 0.09240 0.12053 0.12889 Eigenvalues --- 0.15671 0.15797 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16009 0.16072 0.16097 Eigenvalues --- 0.16198 0.16641 0.19335 0.22042 0.22351 Eigenvalues --- 0.22816 0.23015 0.23545 0.23688 0.23773 Eigenvalues --- 0.23996 0.24225 0.24810 0.24958 0.24996 Eigenvalues --- 0.25052 0.25202 0.25590 0.25893 0.26344 Eigenvalues --- 0.26816 0.28492 0.30261 0.33110 0.34371 Eigenvalues --- 0.34393 0.34855 0.34906 0.35061 0.35268 Eigenvalues --- 0.35305 0.35357 0.35385 0.35538 0.35733 Eigenvalues --- 0.35759 0.35867 0.36045 0.36310 0.37411 Eigenvalues --- 0.40411 0.41034 0.41563 0.42258 0.42406 Eigenvalues --- 0.43222 0.44193 0.44428 0.45410 0.45495 Eigenvalues --- 0.46346 0.46511 0.46788 0.47029 0.48182 Eigenvalues --- 0.48781 0.49646 0.51562 0.51821 0.52211 Eigenvalues --- 0.53838 0.54099 0.55237 0.55889 0.56834 Eigenvalues --- 0.60191 0.67193 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.00516159D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08740 0.03583 0.27902 -0.22002 -0.16102 RFO-DIIS coefs: -0.01993 -0.00181 0.00010 0.00043 Iteration 1 RMS(Cart)= 0.00120246 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35927 -0.00002 0.00005 -0.00007 -0.00001 3.35925 R2 3.18391 0.00001 -0.00011 0.00008 -0.00003 3.18388 R3 2.55123 -0.00000 0.00004 -0.00003 0.00001 2.55124 R4 2.59849 -0.00002 0.00001 -0.00004 -0.00003 2.59845 R5 1.82741 0.00004 -0.00007 0.00010 0.00002 1.82743 R6 2.66638 -0.00004 0.00015 -0.00014 0.00001 2.66639 R7 2.56894 -0.00001 0.00003 -0.00003 0.00001 2.56895 R8 2.49537 -0.00001 0.00003 -0.00002 0.00001 2.49538 R9 2.55402 -0.00001 0.00001 -0.00000 0.00001 2.55402 R10 2.49494 0.00001 -0.00001 0.00001 -0.00001 2.49493 R11 2.54408 0.00001 -0.00003 0.00003 0.00000 2.54408 R12 2.71901 -0.00001 0.00004 -0.00005 -0.00001 2.71900 R13 2.53711 -0.00000 0.00005 -0.00003 0.00002 2.53713 R14 2.52762 -0.00002 0.00003 -0.00005 -0.00002 2.52760 R15 2.19761 -0.00002 0.00002 -0.00002 -0.00000 2.19761 R16 2.04375 0.00000 -0.00001 0.00001 0.00000 2.04375 R17 2.04016 0.00000 -0.00002 0.00003 0.00001 2.04016 R18 2.92842 0.00001 0.00009 0.00001 0.00010 2.92851 R19 2.05533 0.00001 -0.00001 0.00004 0.00003 2.05536 R20 2.06445 0.00000 -0.00002 0.00002 -0.00000 2.06445 R21 2.94961 0.00001 -0.00018 0.00008 -0.00010 2.94951 R22 2.78958 -0.00000 -0.00004 0.00002 -0.00002 2.78956 R23 2.64013 0.00001 -0.00005 0.00004 -0.00001 2.64011 R24 2.63696 -0.00004 0.00002 -0.00004 -0.00003 2.63693 R25 2.62402 0.00000 0.00002 0.00000 0.00002 2.62404 R26 2.04767 -0.00000 -0.00000 0.00001 0.00000 2.04768 R27 2.64198 -0.00002 0.00001 -0.00005 -0.00004 2.64194 R28 2.61641 -0.00001 0.00007 -0.00006 0.00001 2.61642 R29 2.06083 0.00000 -0.00001 0.00002 0.00001 2.06084 R30 2.58773 0.00002 -0.00003 0.00005 0.00002 2.58775 R31 2.61058 -0.00001 -0.00003 -0.00001 -0.00004 2.61055 R32 2.04982 0.00000 0.00000 0.00000 0.00001 2.04983 R33 2.65554 0.00001 0.00004 -0.00001 0.00003 2.65557 R34 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R35 2.77635 -0.00000 0.00001 -0.00002 -0.00001 2.77633 R36 2.64928 0.00000 0.00001 -0.00001 0.00000 2.64928 R37 2.65099 0.00001 -0.00001 0.00001 0.00000 2.65099 R38 2.62069 -0.00001 0.00003 -0.00003 -0.00000 2.62069 R39 2.05022 0.00001 -0.00003 0.00003 0.00000 2.05023 R40 2.64904 -0.00000 -0.00000 -0.00000 -0.00001 2.64904 R41 2.05005 0.00001 -0.00002 0.00002 0.00000 2.05005 R42 2.65064 -0.00001 0.00002 -0.00002 -0.00001 2.65064 R43 2.70194 0.00001 -0.00003 0.00004 0.00001 2.70196 R44 2.61859 -0.00000 0.00001 -0.00000 0.00000 2.61860 R45 2.05037 0.00001 -0.00002 0.00002 0.00000 2.05038 R46 2.04966 0.00000 -0.00001 0.00001 0.00000 2.04966 A1 1.55088 -0.00000 -0.00000 -0.00000 -0.00000 1.55087 A2 1.90263 -0.00001 -0.00001 -0.00006 -0.00007 1.90256 A3 1.78719 -0.00000 -0.00004 0.00004 0.00001 1.78719 A4 1.78470 -0.00001 0.00001 -0.00000 0.00001 1.78471 A5 1.91690 -0.00000 -0.00002 0.00001 -0.00000 1.91690 A6 2.11018 -0.00000 0.00004 -0.00003 0.00001 2.11019 A7 2.24821 0.00000 -0.00005 0.00002 -0.00003 2.24818 A8 1.95529 0.00000 0.00001 -0.00001 -0.00001 1.95528 A9 2.01101 0.00001 0.00001 -0.00001 -0.00001 2.01100 A10 2.15093 -0.00000 -0.00002 0.00001 -0.00001 2.15092 A11 2.12121 -0.00000 0.00001 0.00000 0.00001 2.12122 A12 1.92487 -0.00000 0.00003 -0.00004 -0.00000 1.92486 A13 2.21982 -0.00001 0.00005 -0.00005 0.00000 2.21982 A14 2.13850 0.00001 -0.00009 0.00009 0.00000 2.13850 A15 1.92960 0.00001 0.00005 -0.00003 0.00002 1.92962 A16 1.88080 0.00001 -0.00005 0.00008 0.00003 1.88082 A17 1.91717 -0.00001 0.00006 -0.00009 -0.00003 1.91714 A18 1.92912 -0.00001 0.00004 -0.00009 -0.00005 1.92907 A19 1.88984 0.00000 -0.00004 0.00007 0.00003 1.88987 A20 1.91751 0.00000 -0.00007 0.00007 0.00000 1.91751 A21 1.82803 0.00002 -0.00004 0.00010 0.00006 1.82810 A22 1.95564 0.00000 0.00006 -0.00002 0.00004 1.95568 A23 1.95961 -0.00000 -0.00021 0.00014 -0.00007 1.95953 A24 1.90656 -0.00002 -0.00006 -0.00012 -0.00018 1.90638 A25 1.94111 -0.00002 -0.00022 -0.00004 -0.00026 1.94085 A26 1.87338 0.00001 0.00045 -0.00007 0.00038 1.87376 A27 2.08527 0.00002 0.00004 0.00000 0.00004 2.08531 A28 2.12691 -0.00004 0.00001 -0.00009 -0.00007 2.12684 A29 2.06632 0.00002 -0.00005 0.00006 0.00002 2.06634 A30 2.07299 -0.00002 0.00009 -0.00010 -0.00001 2.07298 A31 2.13383 0.00001 -0.00007 0.00005 -0.00002 2.13381 A32 2.07466 0.00001 0.00000 0.00003 0.00004 2.07470 A33 2.06566 0.00000 -0.00003 0.00002 -0.00001 2.06565 A34 2.09077 -0.00002 0.00011 -0.00011 -0.00001 2.09076 A35 2.12590 0.00002 -0.00008 0.00010 0.00002 2.12592 A36 2.07580 -0.00001 0.00003 -0.00005 -0.00002 2.07578 A37 2.06278 0.00001 -0.00006 0.00010 0.00004 2.06282 A38 2.14370 -0.00001 0.00003 -0.00004 -0.00001 2.14369 A39 2.08020 0.00000 -0.00003 0.00005 0.00002 2.08022 A40 2.04948 -0.00001 -0.00003 0.00000 -0.00003 2.04946 A41 2.09128 0.00002 0.00001 0.00004 0.00005 2.09133 A42 2.14130 -0.00001 0.00003 -0.00005 -0.00003 2.14127 A43 2.22158 -0.00001 -0.00008 0.00003 -0.00005 2.22153 A44 2.04738 0.00001 0.00007 -0.00001 0.00006 2.04744 A45 2.01421 0.00000 0.00001 -0.00002 -0.00001 2.01419 A46 1.96826 0.00001 -0.00002 0.00003 0.00001 1.96827 A47 2.19511 -0.00001 0.00001 -0.00000 0.00001 2.19512 A48 2.11835 0.00000 0.00002 -0.00003 -0.00001 2.11833 A49 1.95142 -0.00001 0.00007 -0.00006 0.00001 1.95143 A50 2.10199 0.00000 -0.00005 0.00003 -0.00002 2.10197 A51 2.22965 0.00001 -0.00002 0.00003 0.00001 2.22966 A52 1.99885 0.00000 -0.00005 0.00004 -0.00001 1.99884 A53 2.09895 -0.00001 0.00005 -0.00006 -0.00001 2.09894 A54 2.18530 0.00000 0.00001 0.00002 0.00002 2.18532 A55 2.12081 0.00000 -0.00000 0.00000 -0.00000 2.12081 A56 2.07909 0.00000 -0.00000 0.00001 0.00001 2.07910 A57 2.08328 -0.00000 0.00001 -0.00001 -0.00001 2.08328 A58 2.10366 0.00000 -0.00001 0.00001 -0.00000 2.10365 A59 2.10784 -0.00000 0.00004 -0.00002 0.00002 2.10786 A60 2.07162 -0.00000 -0.00003 0.00001 -0.00002 2.07160 A61 2.08762 0.00000 -0.00002 0.00003 0.00001 2.08763 A62 2.10147 -0.00000 -0.00001 0.00001 -0.00001 2.10146 A63 2.09409 -0.00000 0.00004 -0.00003 0.00000 2.09409 A64 2.10032 -0.00000 0.00004 -0.00004 -0.00000 2.10032 A65 2.09076 0.00000 -0.00003 0.00003 -0.00000 2.09076 A66 2.09210 0.00000 -0.00001 0.00001 0.00000 2.09211 A67 2.08679 0.00000 -0.00003 0.00003 -0.00000 2.08679 A68 2.09359 -0.00000 0.00004 -0.00004 0.00000 2.09359 A69 2.10280 -0.00000 -0.00001 0.00001 -0.00000 2.10280 A70 2.10468 -0.00000 0.00001 -0.00001 0.00000 2.10469 A71 2.07924 -0.00000 0.00002 -0.00002 0.00001 2.07925 A72 2.09926 0.00000 -0.00003 0.00003 -0.00001 2.09925 A73 3.14171 -0.00000 -0.00001 0.00000 -0.00000 3.14171 A74 3.14183 -0.00003 0.00040 -0.00068 -0.00028 3.14155 D1 -0.00803 0.00000 0.00007 -0.00003 0.00003 -0.00800 D2 3.07563 0.00000 0.00020 -0.00014 0.00007 3.07570 D3 0.00108 -0.00000 -0.00011 0.00007 -0.00005 0.00103 D4 3.12691 0.00000 -0.00004 0.00010 0.00006 3.12697 D5 -2.87958 -0.00001 0.00037 -0.00074 -0.00036 -2.87994 D6 -0.81481 -0.00002 0.00031 -0.00082 -0.00052 -0.81532 D7 1.29509 -0.00000 0.00078 -0.00083 -0.00004 1.29505 D8 0.00333 0.00001 0.00006 0.00015 0.00021 0.00355 D9 3.13583 -0.00000 0.00003 -0.00007 -0.00004 3.13579 D10 -0.01083 -0.00000 -0.00003 -0.00006 -0.00010 -0.01093 D11 3.13042 -0.00000 0.00007 -0.00014 -0.00007 3.13035 D12 -0.01186 0.00001 0.00003 0.00013 0.00016 -0.01170 D13 -3.03011 0.00001 0.00021 0.00010 0.00031 -3.02980 D14 0.00526 -0.00001 -0.00006 -0.00018 -0.00023 0.00503 D15 -3.12741 -0.00000 -0.00003 0.00004 0.00002 -3.12739 D16 0.01504 -0.00000 0.00000 -0.00004 -0.00004 0.01500 D17 -3.12623 -0.00000 -0.00010 0.00003 -0.00007 -3.12629 D18 3.02075 -0.00000 -0.00019 -0.00001 -0.00020 3.02054 D19 -0.12052 -0.00000 -0.00029 0.00006 -0.00023 -0.12075 D20 1.75491 -0.00000 0.00006 -0.00016 -0.00011 1.75480 D21 -0.35508 0.00000 0.00001 -0.00008 -0.00008 -0.35515 D22 -2.44366 -0.00000 0.00008 -0.00016 -0.00008 -2.44374 D23 -1.23761 -0.00000 0.00027 -0.00020 0.00007 -1.23754 D24 2.93559 0.00000 0.00022 -0.00011 0.00011 2.93570 D25 0.84701 -0.00000 0.00029 -0.00019 0.00010 0.84711 D26 0.01298 -0.00000 0.00000 -0.00001 -0.00001 0.01298 D27 -3.07356 0.00000 -0.00013 0.00009 -0.00004 -3.07360 D28 -0.01237 -0.00000 -0.00009 0.00006 -0.00003 -0.01240 D29 -3.14018 -0.00000 -0.00008 -0.00001 -0.00009 -3.14027 D30 1.20842 -0.00000 -0.00026 -0.00015 -0.00041 1.20801 D31 -0.88938 -0.00001 -0.00027 -0.00013 -0.00040 -0.88978 D32 -2.95405 -0.00000 -0.00066 0.00006 -0.00060 -2.95465 D33 -2.99376 0.00000 -0.00027 -0.00013 -0.00040 -2.99416 D34 1.19162 -0.00000 -0.00028 -0.00011 -0.00039 1.19123 D35 -0.87305 0.00000 -0.00067 0.00008 -0.00059 -0.87364 D36 -0.89261 0.00000 -0.00034 -0.00006 -0.00041 -0.89302 D37 -2.99041 -0.00000 -0.00036 -0.00004 -0.00040 -2.99081 D38 1.22811 0.00000 -0.00075 0.00015 -0.00060 1.22751 D39 -0.08411 -0.00000 -0.00009 -0.00025 -0.00034 -0.08446 D40 -3.12016 -0.00000 -0.00014 -0.00004 -0.00017 -3.12033 D41 1.93347 0.00001 -0.00014 -0.00021 -0.00035 1.93311 D42 -1.10258 0.00001 -0.00019 0.00001 -0.00018 -1.10276 D43 -2.24316 -0.00001 -0.00018 -0.00037 -0.00055 -2.24371 D44 1.00398 -0.00001 -0.00022 -0.00016 -0.00037 1.00361 D45 0.14083 0.00000 0.00057 0.00014 0.00071 0.14154 D46 -3.00744 0.00000 0.00027 0.00013 0.00040 -3.00704 D47 -1.90117 -0.00001 0.00090 -0.00005 0.00085 -1.90033 D48 1.23374 -0.00001 0.00060 -0.00006 0.00054 1.23428 D49 2.29745 0.00002 0.00082 0.00016 0.00098 2.29843 D50 -0.85082 0.00001 0.00052 0.00015 0.00067 -0.85015 D51 -3.06594 0.00001 -0.00016 0.00022 0.00006 -3.06588 D52 0.01237 0.00000 0.00023 -0.00010 0.00012 0.01249 D53 -0.02624 -0.00000 -0.00012 0.00001 -0.00011 -0.02635 D54 3.05207 -0.00001 0.00027 -0.00032 -0.00005 3.05202 D55 0.01944 -0.00000 0.00015 -0.00021 -0.00006 0.01938 D56 3.10988 -0.00000 0.00023 -0.00032 -0.00009 3.10979 D57 -3.01770 0.00000 0.00010 0.00001 0.00011 -3.01760 D58 0.07274 -0.00000 0.00018 -0.00011 0.00008 0.07281 D59 3.13637 0.00000 0.00008 -0.00009 -0.00002 3.13635 D60 -0.04973 0.00000 0.00003 0.00008 0.00011 -0.04962 D61 0.05588 0.00001 -0.00029 0.00022 -0.00008 0.05581 D62 -3.13022 0.00001 -0.00034 0.00040 0.00005 -3.13016 D63 -3.10492 -0.00000 -0.00005 0.00010 0.00005 -3.10487 D64 0.08104 -0.00000 -0.00016 0.00007 -0.00009 0.08095 D65 0.08180 -0.00000 0.00001 -0.00008 -0.00008 0.08173 D66 -3.01542 -0.00000 -0.00010 -0.00012 -0.00022 -3.01564 D67 -0.03583 0.00000 0.00005 -0.00001 0.00004 -0.03579 D68 3.05923 0.00000 0.00016 0.00003 0.00019 3.05942 D69 3.04815 -0.00000 -0.00006 -0.00001 -0.00007 3.04808 D70 -0.04111 0.00000 -0.00015 0.00011 -0.00004 -0.04115 D71 0.06472 0.00000 -0.00077 0.00025 -0.00053 0.06419 D72 -3.13944 -0.00000 -0.00063 0.00014 -0.00049 -3.13993 D73 -3.07030 0.00000 -0.00048 0.00026 -0.00022 -3.07053 D74 0.00872 0.00000 -0.00033 0.00015 -0.00019 0.00854 D75 0.00615 0.00000 0.00014 -0.00009 0.00006 0.00620 D76 3.13316 0.00000 0.00013 -0.00002 0.00012 3.13328 D77 -3.11825 -0.00000 0.00006 -0.00013 -0.00007 -3.11831 D78 0.00877 -0.00000 0.00005 -0.00005 -0.00000 0.00876 D79 -2.97932 -0.00001 -0.00047 -0.00034 -0.00081 -2.98013 D80 0.15943 -0.00001 -0.00052 -0.00028 -0.00081 0.15862 D81 0.17763 -0.00001 -0.00046 -0.00042 -0.00087 0.17675 D82 -2.96681 -0.00001 -0.00051 -0.00036 -0.00087 -2.96768 D83 -3.13980 0.00000 -0.00008 0.00005 -0.00003 -3.13984 D84 0.01472 -0.00000 -0.00012 0.00003 -0.00009 0.01463 D85 0.00464 -0.00000 -0.00003 -0.00001 -0.00004 0.00461 D86 -3.12402 -0.00000 -0.00007 -0.00003 -0.00010 -3.12412 D87 3.13990 -0.00000 0.00008 -0.00004 0.00004 3.13994 D88 0.00071 -0.00000 0.00009 -0.00008 0.00001 0.00072 D89 -0.00448 0.00000 0.00002 0.00002 0.00004 -0.00444 D90 3.13952 -0.00000 0.00004 -0.00002 0.00001 3.13954 D91 -0.00163 -0.00000 0.00001 -0.00001 0.00000 -0.00163 D92 -3.13895 0.00000 -0.00001 -0.00000 -0.00001 -3.13896 D93 3.12729 0.00000 0.00005 0.00001 0.00006 3.12736 D94 -0.01002 0.00000 0.00004 0.00001 0.00005 -0.00997 D95 -0.00160 0.00000 0.00001 0.00002 0.00003 -0.00157 D96 -3.14134 0.00000 0.00002 0.00002 0.00004 -3.14130 D97 3.13573 0.00000 0.00003 0.00002 0.00004 3.13578 D98 -0.00401 0.00000 0.00003 0.00002 0.00005 -0.00396 D99 0.00176 -0.00000 -0.00001 -0.00001 -0.00003 0.00173 D100 3.14153 -0.00000 -0.00000 -0.00001 -0.00001 3.14152 D101 3.14150 -0.00000 -0.00002 -0.00002 -0.00003 3.14147 D102 -0.00192 -0.00000 -0.00000 -0.00001 -0.00002 -0.00194 D103 0.00130 0.00000 -0.00000 -0.00000 -0.00001 0.00129 D104 3.14046 0.00000 -0.00002 0.00004 0.00002 3.14048 D105 -3.13845 -0.00000 -0.00002 -0.00001 -0.00003 -3.13848 D106 0.00070 0.00000 -0.00003 0.00003 0.00000 0.00070 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004793 0.000006 NO RMS Displacement 0.001202 0.000004 NO Predicted change in Energy=-8.201429D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173326 5.335261 7.760040 2 9 0 -0.072625 7.413051 1.245932 3 9 0 2.963249 10.136801 4.858477 4 8 0 2.666079 5.907907 5.074915 5 1 0 1.717074 5.734025 5.009244 6 7 0 4.853937 6.187251 1.572388 7 7 0 4.827209 8.203235 2.599936 8 7 0 4.674277 7.206947 3.500300 9 7 0 1.857020 7.717135 8.778306 10 7 0 -0.043897 9.148591 15.994926 11 6 0 4.934007 7.539935 1.463397 12 6 0 4.681603 6.017105 2.870490 13 6 0 4.382652 7.495514 4.879404 14 6 0 2.872730 7.300531 5.168706 15 6 0 2.040437 8.089100 4.109655 16 6 0 1.298396 7.386891 3.156694 17 6 0 0.636883 8.100500 2.166074 18 6 0 0.646793 9.498137 2.133406 19 6 0 1.415468 10.184336 3.058202 20 6 0 2.110000 9.478775 4.004247 21 6 0 2.510829 7.831612 6.497639 22 6 0 2.169059 7.107639 7.623446 23 6 0 1.763390 5.493296 9.386584 24 6 0 1.638250 6.840887 9.764896 25 6 0 1.281347 7.313642 11.109362 26 6 0 1.233307 6.439839 12.204623 27 6 0 0.891851 6.907717 13.464679 28 6 0 0.594734 8.266138 13.642115 29 6 0 0.643394 9.150044 12.554094 30 6 0 0.985574 8.671721 11.299388 31 6 0 0.242577 8.752717 14.939650 32 1 0 5.083277 8.051014 0.522027 33 1 0 4.559676 5.081647 3.395472 34 1 0 1.268347 6.304051 3.130114 35 1 0 0.012085 10.000905 1.402881 36 1 0 2.515085 8.909296 6.620934 37 1 0 1.614476 4.615654 10.002223 38 1 0 1.473450 5.388398 12.086800 39 1 0 0.857686 6.230216 14.311262 40 1 0 0.412160 10.200246 12.698516 41 1 0 1.025761 9.344781 10.449799 42 1 0 4.678327 8.524161 5.072889 43 1 0 4.945739 6.819355 5.526867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.196882 0.000000 3 F 5.665495 5.448470 0.000000 4 O 2.789377 4.942375 4.244843 0.000000 5 H 2.816746 4.492735 4.578222 0.967036 0.000000 6 N 6.796956 5.087257 5.474672 4.139137 4.675179 7 N 6.472639 5.144520 3.509135 4.008059 4.644857 8 N 5.282362 5.259063 3.654628 2.863525 3.632005 9 N 2.609644 7.781559 4.737466 4.200356 4.261237 10 N 9.341890 14.850783 11.577563 11.708656 11.638105 11 C 7.220087 5.012959 4.706821 4.566188 5.116932 12 C 5.537515 5.214455 4.886382 2.988938 3.666447 13 C 4.224438 5.749645 2.998590 2.346346 3.197656 14 C 3.326630 4.906723 2.854621 1.410993 1.953179 15 C 4.574561 3.622567 2.367571 2.465919 2.541693 16 C 5.115221 2.351893 3.637279 2.781640 2.517776 17 C 6.426481 1.350056 4.099699 4.169707 3.853651 18 C 7.163718 2.377554 3.633162 5.061595 4.856386 19 C 6.796702 3.630257 2.374632 4.890706 4.868552 20 C 5.592737 4.079139 1.375042 3.769171 3.897122 21 C 2.817682 5.867696 2.864512 2.397683 2.691698 22 C 1.777639 6.766913 4.177512 2.860313 2.987500 23 C 1.684835 8.563097 6.595873 4.424617 4.384199 24 C 2.563721 8.707883 6.057360 4.891094 4.883399 25 C 3.990937 9.956424 7.062052 6.348868 6.316367 26 C 4.675259 11.079058 8.403933 7.291675 7.246081 27 C 6.054560 12.267166 9.422546 8.633403 8.576301 28 C 6.758757 12.443411 9.287709 9.124069 9.066295 29 C 6.314762 11.463174 8.098020 8.398858 8.351451 30 C 5.006966 10.187051 6.895142 7.014758 6.980764 31 C 8.182518 13.762703 10.533176 10.548901 10.483302 32 H 8.260264 5.245414 5.258310 5.582521 6.069174 33 H 4.980808 5.613749 5.499413 2.662507 3.333203 34 H 4.815990 2.564806 4.533200 2.427516 2.014302 35 H 8.176348 2.593993 4.546315 6.105747 5.841156 36 H 3.766708 6.150255 2.194054 3.379543 3.649207 37 H 2.420233 9.345821 7.665531 5.201360 5.117726 38 H 4.383320 11.136156 8.775846 7.131534 7.090177 39 H 6.741688 13.151708 10.442698 9.417233 9.354801 40 H 7.152505 11.796828 8.244894 9.034578 8.987482 41 H 4.962657 9.468326 5.970262 6.587270 6.566210 42 H 4.864659 6.200945 2.363910 3.300596 4.069144 43 H 3.856926 6.622904 3.922048 2.496367 3.445309 6 7 8 9 10 6 N 0.000000 7 N 2.262910 0.000000 8 N 2.188356 1.351531 0.000000 9 N 7.952818 6.872451 6.004547 0.000000 10 N 15.516698 14.284507 13.496178 7.598826 0.000000 11 C 1.359428 1.320262 2.080220 7.937704 15.444501 12 C 1.320499 2.207616 1.346269 6.765402 14.296411 13 C 3.587481 2.427855 1.438834 4.650739 12.078155 14 C 4.254184 3.351633 2.457216 3.772856 11.363498 15 C 4.239167 3.171494 2.843698 4.687036 12.113077 16 C 4.073210 3.664548 3.398090 5.658943 13.027875 17 C 4.668676 4.213979 4.345014 6.734784 13.885211 18 C 5.383008 4.401169 4.831002 6.985078 13.883118 19 C 5.477902 3.971743 4.436230 6.245129 13.059913 20 C 4.927196 3.313957 3.462756 5.094999 12.187070 21 C 5.696682 4.549265 3.748968 2.375292 9.922677 22 C 6.683636 5.788069 4.825589 1.342593 8.896310 23 C 8.431768 7.923973 6.786619 2.307428 7.765156 24 C 8.825252 7.960032 6.971128 1.337546 6.853349 25 C 10.246269 9.261471 8.331937 2.434754 5.384426 26 C 11.234643 10.405562 9.391165 3.709468 4.830629 27 C 12.555628 11.627900 10.662323 4.852710 3.507035 28 C 12.966915 11.825714 10.982758 5.054840 2.592739 29 C 12.128672 10.839097 10.099249 4.216953 3.508802 30 C 10.758781 9.521455 8.750878 2.833109 4.830662 31 C 14.371151 13.175331 12.364793 6.452985 1.162923 32 H 2.151619 2.099153 3.122473 8.870533 16.337172 33 H 2.152344 3.232455 2.130967 6.574576 14.017103 34 H 3.911088 4.068598 3.542968 5.851959 13.240724 35 H 6.165730 5.277308 5.825926 7.938280 14.617022 36 H 6.194157 4.691787 4.159142 2.551187 9.719947 37 H 9.166577 8.830982 7.638860 3.343050 7.694817 38 H 11.073334 10.448521 9.342397 4.064021 5.631594 39 H 13.351059 12.522184 11.506401 5.815771 3.487763 40 H 12.634248 11.200983 10.570367 4.860196 3.490026 41 H 10.170219 8.796277 8.134958 2.476714 5.650760 42 H 4.212540 2.498131 2.051367 4.726646 11.915545 43 H 4.005732 3.239769 2.081079 4.573626 11.828020 11 12 13 14 15 11 C 0.000000 12 C 2.088691 0.000000 13 C 3.460501 2.512131 0.000000 14 C 4.246821 3.193901 1.549703 0.000000 15 C 3.959420 3.578331 2.535908 1.560814 0.000000 16 C 4.013520 3.661190 3.534425 2.556203 1.397089 17 C 4.390132 4.603966 4.664649 3.828153 2.397416 18 C 4.760637 5.379644 5.050509 4.358590 2.798783 19 C 4.681493 5.297990 4.398946 3.859297 2.426139 20 C 4.264977 4.458891 3.140728 2.585047 1.395401 21 C 5.594681 4.600099 2.497072 1.476172 2.447455 22 C 6.765945 5.485684 3.546858 2.560880 3.650553 23 C 8.776014 7.158898 5.584270 4.720935 5.887354 24 C 8.959105 7.581125 5.641658 4.781232 5.805303 25 C 10.316868 9.006762 6.961576 6.150127 7.083322 26 C 11.413997 9.959694 8.043112 7.275482 8.300605 27 C 12.679491 11.286817 9.286449 8.538229 9.499021 28 C 12.949047 11.738337 9.577436 8.827249 9.643090 29 C 12.000223 10.949641 8.695998 7.933133 8.624725 30 C 10.659164 9.578828 7.357975 6.559480 7.290023 31 C 14.320955 13.147363 10.951225 10.222422 10.998249 32 H 1.081508 3.132635 4.448167 5.200131 4.704402 33 H 3.149003 1.079608 2.839040 3.303573 3.987656 34 H 4.212175 3.435121 3.765434 2.779006 2.177620 35 H 5.503213 6.311018 6.120871 5.445801 3.885336 36 H 5.858884 5.208109 2.918820 2.196589 2.684126 37 H 9.616769 7.888786 6.496126 5.670507 6.853366 38 H 11.378104 9.778951 8.052946 7.312609 8.440978 39 H 13.542503 12.064784 10.148217 9.422967 10.436817 40 H 12.399687 11.502908 9.177085 8.435685 8.993150 41 H 9.964300 9.049007 6.761494 5.956526 6.542456 42 H 3.750000 3.337050 1.087647 2.183263 2.841753 43 H 4.126883 2.787420 1.092459 2.158050 3.472970 16 17 18 19 20 16 C 0.000000 17 C 1.388584 0.000000 18 C 2.434967 1.398054 0.000000 19 C 2.801625 2.396760 1.384549 0.000000 20 C 2.398546 2.729212 2.375162 1.369377 0.000000 21 C 3.581854 4.727201 5.029758 4.308695 3.015098 22 C 4.559375 5.754671 6.178374 5.556565 4.327167 23 C 6.527898 7.759013 8.360271 7.885133 6.706246 24 C 6.639424 7.767332 8.141474 7.497201 6.353430 25 C 7.953023 9.000937 9.259722 8.548686 7.473762 26 C 9.097591 10.192447 10.541660 9.884911 8.789192 27 C 10.327121 11.364251 11.626180 10.922690 9.878968 28 C 10.545722 11.477313 11.574580 10.787599 9.831328 29 C 9.583781 10.440907 10.426500 9.583205 8.680949 30 C 8.249370 9.157800 9.209395 8.389872 7.425278 31 C 11.908748 12.796293 12.834287 12.024725 11.117440 32 H 4.659168 4.740861 4.936912 4.943286 4.796325 33 H 4.000889 5.100314 6.033974 6.003102 5.070133 34 H 1.083584 2.134327 3.403226 3.883739 3.398730 35 H 3.400519 2.141116 1.090549 2.177893 3.382451 36 H 3.974796 4.901792 4.896443 3.940551 2.708404 37 H 7.391950 8.631631 9.310925 8.903328 7.737648 38 H 9.152672 10.318727 10.800155 10.223500 9.080971 39 H 11.223035 12.290334 12.610470 11.940584 10.879154 40 H 9.987328 10.742055 10.591012 9.692395 8.887828 41 H 7.556258 8.385676 8.326435 7.449324 6.537482 42 H 4.048347 4.996232 5.083547 4.178683 2.941018 43 H 4.386676 5.612709 6.096916 5.466280 4.175201 21 22 23 24 25 21 C 0.000000 22 C 1.381443 0.000000 23 C 3.791093 2.424732 0.000000 24 C 3.523904 2.222324 1.405269 0.000000 25 C 4.800823 3.603066 2.552252 1.469172 0.000000 26 C 6.011552 4.723217 3.019649 2.505412 1.401941 27 C 7.212095 5.982578 4.403524 3.774913 2.421570 28 C 7.409707 6.328112 5.211905 4.260644 2.791688 29 C 6.473501 5.550708 4.965814 3.755206 2.422107 30 C 5.107737 4.166478 3.790277 2.476410 1.402843 31 C 8.789821 7.742381 6.616135 5.690438 4.221503 32 H 6.509498 7.733871 9.805301 9.937970 11.273422 33 H 4.624232 5.262647 6.624356 7.224903 8.673716 34 H 3.900953 4.652641 6.328176 6.666735 8.042875 35 H 6.075040 7.191589 9.334084 9.085891 10.151264 36 H 1.084722 2.090629 4.459027 3.864150 4.920793 37 H 4.840241 3.489431 1.082332 2.237979 2.935281 38 H 6.187420 4.833342 2.717762 2.743742 2.167685 39 H 8.145554 6.871423 5.061206 4.653133 3.406680 40 H 6.961731 6.197358 5.911860 4.625442 3.407840 41 H 4.484938 3.781562 4.063060 2.667156 2.150784 42 H 2.684695 3.848156 6.024198 5.838700 7.031631 43 H 2.809956 3.491232 5.175248 5.375950 6.695994 26 27 28 29 30 26 C 0.000000 27 C 1.386810 0.000000 28 C 2.410295 1.401810 0.000000 29 C 2.795592 2.432884 1.402657 0.000000 30 C 2.421182 2.794456 2.409486 1.385701 0.000000 31 C 3.716359 2.449719 1.429816 2.451408 3.716197 32 H 12.405693 13.652377 13.868309 12.872104 11.546772 33 H 9.513704 10.870897 11.439206 10.759623 9.388010 34 H 9.075593 10.359025 10.714742 9.864160 8.510162 35 H 11.438978 12.483139 12.375287 11.201431 10.032709 36 H 6.238490 7.312869 7.307420 6.226040 4.927857 37 H 2.885049 4.214777 5.254971 5.292989 4.304630 38 H 1.084933 2.131933 3.387113 3.880379 3.411489 39 H 2.150107 1.084840 2.159139 3.414521 3.879264 40 H 3.880576 3.414360 2.159742 1.085012 2.150058 41 H 3.400172 3.879010 3.397078 2.147600 1.084632 42 H 8.189884 9.347322 9.495996 8.522960 7.240683 43 H 7.649746 8.913511 9.321034 8.562955 7.241282 31 32 33 34 35 31 C 0.000000 32 H 15.224737 0.000000 33 H 12.860100 4.165091 0.000000 34 H 12.104269 4.940414 3.521013 0.000000 35 H 13.596147 5.504087 6.989285 4.269457 0.000000 36 H 8.624955 6.673000 5.406927 4.530727 5.889371 37 H 6.586015 10.663413 7.248483 7.084939 10.272159 38 H 4.579569 12.404206 9.228113 9.005704 11.728466 39 H 2.671375 14.536641 11.583541 11.188931 13.474399 40 H 2.673347 13.217617 11.399499 10.366663 11.304475 41 H 4.595942 10.802681 8.968077 7.929860 9.127144 42 H 10.820402 4.593277 3.831281 4.509017 6.117479 43 H 10.698510 5.155998 2.776962 4.419635 7.174292 36 37 38 39 40 36 H 0.000000 37 H 5.538914 0.000000 38 H 6.584635 2.227663 0.000000 39 H 8.310571 4.663407 2.456839 0.000000 40 H 6.559409 6.316900 4.965321 4.308199 0.000000 41 H 4.131336 4.786601 4.305016 4.963836 2.482952 42 H 2.687823 6.997281 8.324614 10.257048 8.897170 43 H 3.387169 5.998535 7.558912 9.706949 9.133253 41 42 43 41 H 0.000000 42 H 6.551780 0.000000 43 H 6.780801 1.784368 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399098 0.0578184 0.0549625 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2500636226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.2052831038 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.000068 -0.000003 -0.000124 Rot= 1.000000 -0.000001 -0.000001 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2689 2466. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2643 591. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026682 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007203 0.000018199 -0.000024261 2 9 -0.000007325 0.000007929 0.000001873 3 9 -0.000006341 0.000002231 0.000002136 4 8 0.000029212 0.000051052 -0.000027268 5 1 -0.000030066 -0.000004434 0.000018365 6 7 -0.000014012 0.000004965 0.000008860 7 7 -0.000019846 0.000006742 0.000011350 8 7 0.000000067 0.000016786 0.000005819 9 7 -0.000011389 -0.000014521 0.000009991 10 7 0.000000216 -0.000006191 -0.000012926 11 6 0.000018241 -0.000024347 0.000007650 12 6 0.000011693 -0.000000377 -0.000017609 13 6 0.000023377 0.000008653 -0.000008767 14 6 -0.000007106 -0.000076870 0.000017078 15 6 -0.000006146 0.000052009 -0.000027277 16 6 -0.000019620 -0.000034350 -0.000002933 17 6 0.000025599 0.000016389 0.000020442 18 6 -0.000005486 -0.000011001 -0.000009542 19 6 -0.000012801 -0.000000320 -0.000018142 20 6 0.000015222 -0.000024766 0.000020382 21 6 0.000001294 0.000017740 0.000006267 22 6 0.000000764 -0.000011260 0.000002080 23 6 -0.000005740 -0.000007817 0.000030199 24 6 0.000006518 0.000010279 -0.000024236 25 6 0.000004583 -0.000006121 -0.000003731 26 6 -0.000009711 0.000010140 0.000015065 27 6 0.000005389 -0.000004322 -0.000020371 28 6 -0.000004181 0.000003623 -0.000000237 29 6 0.000004258 -0.000017241 -0.000004537 30 6 -0.000000029 0.000012712 0.000008493 31 6 0.000002100 0.000007868 0.000019600 32 1 -0.000001151 0.000000866 0.000000895 33 1 -0.000001884 -0.000006139 -0.000007440 34 1 0.000007957 0.000001908 -0.000001274 35 1 0.000003720 0.000007039 0.000000964 36 1 -0.000000647 -0.000000933 -0.000000423 37 1 0.000003530 0.000001500 -0.000001874 38 1 -0.000000392 -0.000004905 -0.000001033 39 1 -0.000000757 -0.000001888 0.000004734 40 1 -0.000001108 0.000003556 0.000002328 41 1 0.000001790 -0.000001866 -0.000000859 42 1 -0.000007462 0.000003794 0.000003169 43 1 0.000000464 -0.000006309 -0.000003002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076870 RMS 0.000015227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044969 RMS 0.000007157 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= -8.06D-08 DEPred=-8.20D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.28D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00503 0.00933 0.01163 0.01192 Eigenvalues --- 0.01299 0.01503 0.01553 0.01709 0.01792 Eigenvalues --- 0.01809 0.01835 0.01961 0.02021 0.02061 Eigenvalues --- 0.02064 0.02123 0.02124 0.02131 0.02165 Eigenvalues --- 0.02166 0.02166 0.02196 0.02200 0.02209 Eigenvalues --- 0.02232 0.02278 0.02296 0.02385 0.02409 Eigenvalues --- 0.02457 0.02503 0.02546 0.03227 0.03795 Eigenvalues --- 0.05459 0.05523 0.06299 0.06677 0.07472 Eigenvalues --- 0.07880 0.08440 0.09246 0.12064 0.12819 Eigenvalues --- 0.15649 0.15829 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16050 0.16077 0.16107 Eigenvalues --- 0.16111 0.16537 0.20617 0.22043 0.22362 Eigenvalues --- 0.22859 0.23013 0.23516 0.23673 0.23777 Eigenvalues --- 0.23985 0.24118 0.24784 0.24980 0.25010 Eigenvalues --- 0.25061 0.25112 0.25562 0.25893 0.26267 Eigenvalues --- 0.26868 0.28561 0.30569 0.33272 0.34380 Eigenvalues --- 0.34521 0.34886 0.34899 0.35262 0.35304 Eigenvalues --- 0.35334 0.35358 0.35384 0.35545 0.35730 Eigenvalues --- 0.35767 0.35911 0.36213 0.36400 0.38954 Eigenvalues --- 0.40449 0.41054 0.41582 0.42100 0.42325 Eigenvalues --- 0.43245 0.44336 0.44649 0.45385 0.45539 Eigenvalues --- 0.46377 0.46516 0.46866 0.46920 0.48182 Eigenvalues --- 0.48719 0.49669 0.51506 0.52228 0.53000 Eigenvalues --- 0.53895 0.54018 0.54779 0.56088 0.56794 Eigenvalues --- 0.60348 0.69110 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.62773649D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.18959 -0.77253 -0.42965 0.02194 0.00072 RFO-DIIS coefs: -0.01007 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00177308 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35925 -0.00002 0.00000 -0.00006 -0.00006 3.35919 R2 3.18388 0.00002 -0.00006 0.00005 -0.00001 3.18386 R3 2.55124 -0.00000 0.00001 0.00001 0.00002 2.55126 R4 2.59845 -0.00000 -0.00005 -0.00001 -0.00006 2.59839 R5 1.82743 0.00003 0.00003 0.00002 0.00005 1.82748 R6 2.66639 -0.00004 0.00005 -0.00011 -0.00006 2.66633 R7 2.56895 -0.00001 0.00002 -0.00002 -0.00001 2.56894 R8 2.49538 -0.00002 0.00001 -0.00000 0.00001 2.49539 R9 2.55402 -0.00001 0.00001 -0.00001 0.00000 2.55403 R10 2.49493 0.00001 -0.00001 0.00001 0.00000 2.49493 R11 2.54408 0.00002 0.00000 0.00001 0.00001 2.54409 R12 2.71900 -0.00001 -0.00002 0.00000 -0.00001 2.71899 R13 2.53713 -0.00000 0.00003 -0.00000 0.00003 2.53716 R14 2.52760 -0.00002 -0.00003 0.00000 -0.00003 2.52757 R15 2.19761 -0.00001 -0.00000 -0.00000 -0.00001 2.19760 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04016 0.00000 0.00001 -0.00000 0.00001 2.04017 R18 2.92851 0.00001 0.00014 0.00002 0.00016 2.92867 R19 2.05536 0.00000 0.00004 -0.00001 0.00003 2.05539 R20 2.06445 0.00000 -0.00000 0.00001 0.00000 2.06445 R21 2.94951 0.00002 -0.00018 0.00011 -0.00007 2.94944 R22 2.78956 0.00001 -0.00003 0.00001 -0.00002 2.78954 R23 2.64011 0.00001 -0.00003 0.00001 -0.00002 2.64010 R24 2.63693 -0.00002 -0.00004 -0.00002 -0.00006 2.63687 R25 2.62404 -0.00000 0.00004 -0.00002 0.00002 2.62406 R26 2.04768 -0.00000 0.00000 -0.00001 -0.00000 2.04767 R27 2.64194 -0.00001 -0.00005 -0.00000 -0.00005 2.64189 R28 2.61642 -0.00001 0.00001 -0.00001 0.00000 2.61642 R29 2.06084 0.00000 0.00001 -0.00000 0.00001 2.06084 R30 2.58775 0.00001 0.00002 0.00002 0.00004 2.58779 R31 2.61055 -0.00000 -0.00006 0.00002 -0.00004 2.61051 R32 2.04983 -0.00000 0.00001 -0.00001 0.00000 2.04983 R33 2.65557 0.00000 0.00005 -0.00001 0.00004 2.65561 R34 2.04531 -0.00000 -0.00000 -0.00001 -0.00001 2.04530 R35 2.77633 0.00001 -0.00002 0.00002 -0.00000 2.77633 R36 2.64928 0.00000 0.00000 0.00001 0.00001 2.64929 R37 2.65099 0.00001 0.00000 0.00000 0.00001 2.65100 R38 2.62069 -0.00001 -0.00001 -0.00001 -0.00001 2.62068 R39 2.05023 0.00000 0.00000 0.00000 0.00001 2.05023 R40 2.64904 0.00000 -0.00001 0.00000 -0.00001 2.64903 R41 2.05005 0.00000 0.00000 0.00000 0.00001 2.05006 R42 2.65064 -0.00000 -0.00001 -0.00001 -0.00001 2.65063 R43 2.70196 0.00001 0.00002 0.00000 0.00002 2.70198 R44 2.61860 -0.00000 0.00000 -0.00000 0.00000 2.61860 R45 2.05038 0.00000 0.00000 0.00000 0.00001 2.05038 R46 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 A1 1.55087 0.00000 -0.00001 0.00002 0.00001 1.55088 A2 1.90256 -0.00000 -0.00011 0.00002 -0.00009 1.90247 A3 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78720 A4 1.78471 -0.00001 -0.00000 0.00002 0.00002 1.78473 A5 1.91690 -0.00000 0.00001 -0.00003 -0.00002 1.91688 A6 2.11019 -0.00001 -0.00001 0.00002 0.00001 2.11021 A7 2.24818 0.00001 -0.00004 0.00001 -0.00003 2.24815 A8 1.95528 0.00000 -0.00001 0.00001 0.00001 1.95529 A9 2.01100 0.00001 0.00000 -0.00001 -0.00001 2.01100 A10 2.15092 -0.00000 -0.00002 0.00001 -0.00001 2.15092 A11 2.12122 -0.00001 0.00001 0.00001 0.00002 2.12124 A12 1.92486 0.00000 -0.00001 0.00002 0.00001 1.92487 A13 2.21982 -0.00001 0.00001 -0.00004 -0.00003 2.21979 A14 2.13850 0.00001 -0.00000 0.00002 0.00002 2.13853 A15 1.92962 0.00000 0.00001 0.00003 0.00004 1.92967 A16 1.88082 0.00000 0.00002 0.00001 0.00003 1.88085 A17 1.91714 -0.00000 -0.00001 -0.00001 -0.00002 1.91712 A18 1.92907 -0.00001 -0.00009 -0.00002 -0.00011 1.92895 A19 1.88987 0.00000 0.00007 -0.00002 0.00005 1.88992 A20 1.91751 0.00000 -0.00000 0.00002 0.00002 1.91753 A21 1.82810 0.00001 0.00009 0.00001 0.00010 1.82820 A22 1.95568 -0.00001 0.00008 -0.00010 -0.00002 1.95566 A23 1.95953 0.00000 -0.00012 0.00006 -0.00006 1.95947 A24 1.90638 -0.00000 -0.00030 0.00004 -0.00025 1.90612 A25 1.94085 -0.00001 -0.00043 0.00006 -0.00037 1.94048 A26 1.87376 0.00001 0.00063 -0.00007 0.00056 1.87432 A27 2.08531 -0.00001 0.00009 -0.00014 -0.00005 2.08525 A28 2.12684 0.00000 -0.00013 0.00010 -0.00003 2.12681 A29 2.06634 0.00001 0.00002 0.00005 0.00007 2.06641 A30 2.07298 -0.00002 -0.00001 -0.00004 -0.00005 2.07293 A31 2.13381 0.00001 -0.00003 -0.00002 -0.00005 2.13376 A32 2.07470 0.00001 0.00005 0.00006 0.00011 2.07481 A33 2.06565 0.00000 -0.00002 0.00001 -0.00001 2.06564 A34 2.09076 -0.00002 0.00000 -0.00004 -0.00003 2.09073 A35 2.12592 0.00002 0.00002 0.00003 0.00005 2.12597 A36 2.07578 -0.00000 -0.00004 0.00000 -0.00004 2.07574 A37 2.06282 0.00001 0.00006 0.00002 0.00007 2.06290 A38 2.14369 -0.00001 -0.00001 -0.00002 -0.00003 2.14366 A39 2.08022 0.00000 0.00005 -0.00000 0.00005 2.08026 A40 2.04946 0.00001 -0.00005 0.00007 0.00002 2.04948 A41 2.09133 -0.00000 0.00008 -0.00003 0.00005 2.09138 A42 2.14127 -0.00001 -0.00004 -0.00003 -0.00007 2.14120 A43 2.22153 -0.00001 -0.00005 -0.00005 -0.00010 2.22143 A44 2.04744 0.00001 0.00008 0.00002 0.00010 2.04754 A45 2.01419 0.00001 -0.00004 0.00003 -0.00000 2.01419 A46 1.96827 0.00000 0.00001 -0.00001 0.00000 1.96827 A47 2.19512 -0.00001 0.00003 -0.00004 -0.00001 2.19510 A48 2.11833 0.00001 -0.00003 0.00005 0.00001 2.11834 A49 1.95143 -0.00001 0.00003 -0.00003 -0.00000 1.95143 A50 2.10197 0.00000 -0.00004 0.00000 -0.00003 2.10193 A51 2.22966 0.00001 0.00001 0.00003 0.00004 2.22970 A52 1.99884 0.00000 -0.00002 0.00000 -0.00002 1.99882 A53 2.09894 -0.00000 -0.00001 -0.00000 -0.00001 2.09893 A54 2.18532 -0.00000 0.00003 -0.00000 0.00003 2.18535 A55 2.12081 0.00000 -0.00001 0.00002 0.00001 2.12082 A56 2.07910 0.00000 0.00001 -0.00000 0.00001 2.07911 A57 2.08328 -0.00001 -0.00001 -0.00002 -0.00002 2.08326 A58 2.10365 0.00000 -0.00000 0.00001 0.00001 2.10366 A59 2.10786 -0.00000 0.00003 -0.00001 0.00002 2.10788 A60 2.07160 -0.00000 -0.00003 -0.00000 -0.00003 2.07157 A61 2.08763 0.00000 0.00001 0.00000 0.00001 2.08764 A62 2.10146 0.00000 -0.00001 0.00001 -0.00000 2.10146 A63 2.09409 -0.00000 0.00001 -0.00001 -0.00000 2.09409 A64 2.10032 -0.00000 0.00000 -0.00001 -0.00001 2.10031 A65 2.09076 0.00000 -0.00001 0.00001 0.00000 2.09076 A66 2.09211 0.00000 0.00000 0.00000 0.00001 2.09211 A67 2.08679 0.00001 -0.00001 0.00001 0.00001 2.08680 A68 2.09359 -0.00000 0.00001 -0.00001 -0.00000 2.09359 A69 2.10280 -0.00000 -0.00000 -0.00000 -0.00001 2.10279 A70 2.10469 -0.00000 0.00001 -0.00000 0.00001 2.10469 A71 2.07925 -0.00000 0.00001 -0.00001 0.00000 2.07925 A72 2.09925 0.00000 -0.00002 0.00001 -0.00001 2.09924 A73 3.14171 0.00000 0.00001 -0.00001 -0.00000 3.14171 A74 3.14155 -0.00001 0.00044 -0.00031 0.00014 3.14169 D1 -0.00800 -0.00000 -0.00002 -0.00002 -0.00004 -0.00804 D2 3.07570 -0.00000 0.00005 -0.00007 -0.00001 3.07568 D3 0.00103 -0.00000 -0.00000 0.00002 0.00001 0.00105 D4 3.12697 0.00000 0.00011 0.00007 0.00017 3.12714 D5 -2.87994 -0.00001 -0.00040 -0.00062 -0.00102 -2.88096 D6 -0.81532 -0.00001 -0.00065 -0.00062 -0.00127 -0.81659 D7 1.29505 -0.00001 0.00014 -0.00074 -0.00060 1.29445 D8 0.00355 -0.00001 0.00044 -0.00059 -0.00014 0.00341 D9 3.13579 0.00000 -0.00006 0.00007 0.00000 3.13580 D10 -0.01093 0.00000 -0.00023 0.00030 0.00007 -0.01086 D11 3.13035 0.00000 -0.00012 0.00017 0.00005 3.13041 D12 -0.01170 -0.00001 0.00028 -0.00038 -0.00010 -0.01180 D13 -3.02980 -0.00001 0.00053 -0.00037 0.00016 -3.02964 D14 0.00503 0.00001 -0.00046 0.00061 0.00015 0.00518 D15 -3.12739 -0.00000 0.00004 -0.00003 0.00001 -3.12738 D16 0.01500 0.00000 -0.00003 0.00005 0.00002 0.01502 D17 -3.12629 0.00000 -0.00014 0.00017 0.00003 -3.12626 D18 3.02054 -0.00000 -0.00030 0.00003 -0.00027 3.02028 D19 -0.12075 0.00000 -0.00041 0.00016 -0.00025 -0.12100 D20 1.75480 -0.00001 -0.00023 -0.00008 -0.00030 1.75450 D21 -0.35515 0.00000 -0.00013 -0.00007 -0.00021 -0.35536 D22 -2.44374 -0.00000 -0.00014 -0.00009 -0.00023 -2.44397 D23 -1.23754 -0.00000 0.00007 -0.00006 0.00001 -1.23753 D24 2.93570 0.00000 0.00016 -0.00006 0.00011 2.93580 D25 0.84711 -0.00000 0.00016 -0.00008 0.00008 0.84719 D26 0.01298 0.00000 0.00004 0.00002 0.00006 0.01304 D27 -3.07360 0.00000 -0.00003 0.00007 0.00003 -3.07357 D28 -0.01240 -0.00000 -0.00005 -0.00001 -0.00005 -0.01245 D29 -3.14027 -0.00000 -0.00017 0.00000 -0.00016 -3.14043 D30 1.20801 -0.00000 -0.00013 -0.00003 -0.00017 1.20784 D31 -0.88978 0.00000 -0.00013 0.00006 -0.00007 -0.88985 D32 -2.95465 0.00000 -0.00046 0.00008 -0.00038 -2.95503 D33 -2.99416 -0.00000 -0.00016 -0.00001 -0.00018 -2.99434 D34 1.19123 0.00000 -0.00016 0.00008 -0.00008 1.19115 D35 -0.87364 0.00000 -0.00049 0.00010 -0.00039 -0.87403 D36 -0.89302 -0.00000 -0.00018 -0.00002 -0.00020 -0.89321 D37 -2.99081 0.00000 -0.00017 0.00007 -0.00010 -2.99091 D38 1.22751 0.00000 -0.00050 0.00009 -0.00041 1.22710 D39 -0.08446 -0.00000 -0.00057 0.00006 -0.00050 -0.08496 D40 -3.12033 -0.00000 -0.00028 -0.00006 -0.00033 -3.12066 D41 1.93311 0.00000 -0.00059 0.00004 -0.00055 1.93257 D42 -1.10276 0.00000 -0.00030 -0.00008 -0.00038 -1.10314 D43 -2.24371 -0.00001 -0.00090 0.00010 -0.00080 -2.24451 D44 1.00361 -0.00001 -0.00062 -0.00002 -0.00063 1.00297 D45 0.14154 0.00001 0.00116 -0.00004 0.00112 0.14266 D46 -3.00704 0.00000 0.00064 0.00004 0.00068 -3.00637 D47 -1.90033 -0.00000 0.00141 -0.00013 0.00128 -1.89905 D48 1.23428 -0.00000 0.00088 -0.00005 0.00083 1.23511 D49 2.29843 0.00000 0.00162 -0.00017 0.00145 2.29988 D50 -0.85015 0.00000 0.00110 -0.00010 0.00100 -0.84915 D51 -3.06588 0.00000 0.00008 0.00004 0.00012 -3.06576 D52 0.01249 -0.00000 0.00021 -0.00004 0.00016 0.01265 D53 -0.02635 0.00000 -0.00021 0.00016 -0.00005 -0.02640 D54 3.05202 -0.00000 -0.00008 0.00008 -0.00000 3.05202 D55 0.01938 -0.00001 -0.00009 -0.00016 -0.00025 0.01913 D56 3.10979 -0.00000 -0.00014 -0.00001 -0.00016 3.10963 D57 -3.01760 -0.00000 0.00019 -0.00027 -0.00008 -3.01768 D58 0.07281 -0.00000 0.00014 -0.00012 0.00002 0.07283 D59 3.13635 0.00000 -0.00004 0.00008 0.00004 3.13640 D60 -0.04962 -0.00000 0.00020 -0.00008 0.00012 -0.04950 D61 0.05581 0.00001 -0.00015 0.00016 0.00001 0.05581 D62 -3.13016 0.00000 0.00008 0.00000 0.00008 -3.13008 D63 -3.10487 -0.00000 0.00012 -0.00020 -0.00008 -3.10495 D64 0.08095 -0.00000 -0.00013 -0.00009 -0.00022 0.08073 D65 0.08173 -0.00000 -0.00012 -0.00004 -0.00016 0.08157 D66 -3.01564 -0.00000 -0.00037 0.00007 -0.00030 -3.01594 D67 -0.03579 0.00000 0.00004 0.00008 0.00013 -0.03566 D68 3.05942 0.00000 0.00031 -0.00003 0.00027 3.05969 D69 3.04808 0.00000 -0.00011 0.00015 0.00004 3.04812 D70 -0.04115 0.00000 -0.00006 0.00000 -0.00006 -0.04121 D71 0.06419 0.00000 -0.00091 0.00022 -0.00069 0.06350 D72 -3.13993 0.00000 -0.00083 0.00017 -0.00066 -3.14059 D73 -3.07053 0.00000 -0.00040 0.00014 -0.00025 -3.07078 D74 0.00854 0.00000 -0.00031 0.00009 -0.00022 0.00831 D75 0.00620 0.00000 0.00003 -0.00001 0.00002 0.00622 D76 3.13328 0.00000 0.00016 -0.00002 0.00014 3.13342 D77 -3.11831 -0.00000 -0.00009 -0.00006 -0.00016 -3.11847 D78 0.00876 -0.00000 0.00004 -0.00007 -0.00004 0.00873 D79 -2.98013 -0.00001 -0.00123 -0.00029 -0.00152 -2.98165 D80 0.15862 -0.00001 -0.00123 -0.00029 -0.00152 0.15710 D81 0.17675 -0.00001 -0.00136 -0.00028 -0.00164 0.17511 D82 -2.96768 -0.00001 -0.00136 -0.00028 -0.00165 -2.96933 D83 -3.13984 0.00000 -0.00006 0.00000 -0.00006 -3.13990 D84 0.01463 -0.00000 -0.00016 -0.00001 -0.00017 0.01446 D85 0.00461 -0.00000 -0.00006 0.00000 -0.00006 0.00455 D86 -3.12412 -0.00000 -0.00016 -0.00001 -0.00016 -3.12428 D87 3.13994 -0.00000 0.00007 -0.00001 0.00007 3.14000 D88 0.00072 -0.00000 0.00003 -0.00001 0.00002 0.00074 D89 -0.00444 0.00000 0.00007 -0.00001 0.00006 -0.00437 D90 3.13954 -0.00000 0.00003 -0.00001 0.00001 3.13955 D91 -0.00163 0.00000 0.00001 0.00000 0.00001 -0.00162 D92 -3.13896 -0.00000 -0.00002 0.00000 -0.00002 -3.13898 D93 3.12736 0.00000 0.00010 0.00001 0.00012 3.12747 D94 -0.00997 0.00000 0.00007 0.00001 0.00008 -0.00989 D95 -0.00157 0.00000 0.00003 -0.00001 0.00003 -0.00154 D96 -3.14130 0.00000 0.00002 0.00001 0.00003 -3.14127 D97 3.13578 0.00000 0.00007 -0.00000 0.00006 3.13584 D98 -0.00396 0.00000 0.00005 0.00001 0.00006 -0.00389 D99 0.00173 -0.00000 -0.00003 -0.00000 -0.00003 0.00171 D100 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14151 D101 3.14147 -0.00000 -0.00001 -0.00001 -0.00003 3.14144 D102 -0.00194 -0.00000 -0.00000 -0.00001 -0.00001 -0.00194 D103 0.00129 -0.00000 -0.00003 0.00001 -0.00002 0.00127 D104 3.14048 0.00000 0.00002 0.00001 0.00003 3.14051 D105 -3.13848 -0.00000 -0.00004 0.00000 -0.00004 -3.13852 D106 0.00070 0.00000 0.00001 0.00001 0.00001 0.00072 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.007405 0.000006 NO RMS Displacement 0.001773 0.000004 NO Predicted change in Energy=-7.714614D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173080 5.335577 7.759996 2 9 0 -0.069697 7.412351 1.242249 3 9 0 2.960587 10.137220 4.858636 4 8 0 2.664385 5.908350 5.074872 5 1 0 1.715348 5.734391 5.009483 6 7 0 4.854840 6.187076 1.574054 7 7 0 4.826831 8.203375 2.600932 8 7 0 4.673773 7.207335 3.501552 9 7 0 1.855704 7.717258 8.778348 10 7 0 -0.041356 9.148004 15.996113 11 6 0 4.934591 7.539745 1.464677 12 6 0 4.681855 6.017290 2.872120 13 6 0 4.381002 7.496232 4.880336 14 6 0 2.870828 7.300979 5.168592 15 6 0 2.039495 8.089229 4.108606 16 6 0 1.298945 7.386696 3.154738 17 6 0 0.638436 8.100072 2.163266 18 6 0 0.647966 9.497681 2.130472 19 6 0 1.415175 10.184160 3.056277 20 6 0 2.108757 9.478895 4.003271 21 6 0 2.508441 7.832048 6.497386 22 6 0 2.167638 7.107917 7.623360 23 6 0 1.763807 5.493381 9.386723 24 6 0 1.637980 6.840919 9.765070 25 6 0 1.281566 7.313521 11.109719 26 6 0 1.232871 6.439396 12.204703 27 6 0 0.891969 6.907144 13.464947 28 6 0 0.596052 8.265758 13.642884 29 6 0 0.645322 9.149974 12.555151 30 6 0 0.986938 8.671783 11.300240 31 6 0 0.244499 8.752214 14.940644 32 1 0 5.084223 8.050559 0.523218 33 1 0 4.559953 5.081942 3.397312 34 1 0 1.269350 6.303842 3.128237 35 1 0 0.014232 10.000253 1.398963 36 1 0 2.511843 8.909749 6.620572 37 1 0 1.615899 4.615637 10.002454 38 1 0 1.471975 5.387756 12.086512 39 1 0 0.857282 6.229376 14.311301 40 1 0 0.415009 10.200331 12.699950 41 1 0 1.027610 9.345103 10.450882 42 1 0 4.676184 8.525049 5.073760 43 1 0 4.943810 6.820432 5.528419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.198893 0.000000 3 F 5.665142 5.448466 0.000000 4 O 2.789147 4.942289 4.244742 0.000000 5 H 2.816717 4.493772 4.578021 0.967062 0.000000 6 N 6.795791 5.085514 5.475427 4.139022 4.675842 7 N 6.471677 5.142734 3.509964 4.007954 4.645247 8 N 5.281221 5.258040 3.655257 2.863623 3.632588 9 N 2.609631 7.784145 4.737206 4.200220 4.260963 10 N 9.341946 14.855632 11.577289 11.708540 11.638076 11 C 7.219096 5.010848 4.707709 4.566048 5.117467 12 C 5.536246 5.213436 4.887006 2.989007 3.667221 13 C 4.223244 5.749037 2.998810 2.346484 3.197885 14 C 3.326414 4.906654 2.854539 1.410964 1.953112 15 C 4.575270 3.622548 2.367535 2.465845 2.542029 16 C 5.116600 2.351904 3.637266 2.781519 2.518646 17 C 6.428138 1.350067 4.099680 4.169600 3.854496 18 C 7.165237 2.377515 3.633195 5.061495 4.856990 19 C 6.797658 3.630216 2.374658 4.890584 4.868836 20 C 5.593229 4.079155 1.375011 3.769064 3.897248 21 C 2.817626 5.868509 2.864220 2.397599 2.691285 22 C 1.777607 6.768820 4.177218 2.860160 2.987222 23 C 1.684828 8.566017 6.595536 4.424399 4.384138 24 C 2.563729 8.710980 6.057061 4.890926 4.883237 25 C 3.990953 9.960052 7.061759 6.348707 6.316225 26 C 4.675235 11.082360 8.403785 7.291484 7.245758 27 C 6.054547 12.270875 9.422376 8.633216 8.576024 28 C 6.758798 12.447782 9.287434 9.123937 9.066216 29 C 6.314838 11.467882 8.097620 8.398769 8.351543 30 C 5.007048 10.191458 6.894713 7.014671 6.980865 31 C 8.182575 13.767351 10.532913 10.548785 10.483253 32 H 8.259348 5.242823 5.259261 5.582313 6.069639 33 H 4.979409 5.613266 5.499933 2.662768 3.334151 34 H 4.817412 2.564915 4.533138 2.427329 2.015509 35 H 8.178176 2.594001 4.546329 6.105677 5.841851 36 H 3.766663 6.150846 2.193736 3.379476 3.648686 37 H 2.420203 9.349012 7.665176 5.201105 5.117740 38 H 4.383265 11.138841 8.775852 7.131337 7.089692 39 H 6.741646 13.155183 10.442606 9.417022 9.354417 40 H 7.152607 11.801978 8.244402 9.034524 8.987702 41 H 4.962788 9.473042 5.969679 6.587244 6.566509 42 H 4.863551 6.200158 2.364031 3.300675 4.069208 43 H 3.855085 6.622452 3.922099 2.496673 3.445540 6 7 8 9 10 6 N 0.000000 7 N 2.262901 0.000000 8 N 2.188369 1.351532 0.000000 9 N 7.952240 6.871999 6.003841 0.000000 10 N 15.515657 14.283643 13.494914 7.598816 0.000000 11 C 1.359425 1.320262 2.080236 7.937307 15.443743 12 C 1.320503 2.207607 1.346275 6.764654 14.295079 13 C 3.587466 2.427859 1.438827 4.649783 12.076676 14 C 4.254150 3.351589 2.457317 3.772811 11.363429 15 C 4.238903 3.171017 2.843531 4.688138 12.114610 16 C 4.072105 3.663284 3.397340 5.660763 13.030714 17 C 4.667417 4.212467 4.344184 6.737032 13.889131 18 C 5.382145 4.399940 4.830389 6.987331 13.887168 19 C 5.477678 3.971176 4.436014 6.246741 13.062713 20 C 4.927285 3.313825 3.462804 5.095955 12.188550 21 C 5.696553 4.549195 3.748860 2.375295 9.922652 22 C 6.683046 5.787584 4.824925 1.342608 8.896325 23 C 8.430510 7.922951 6.785336 2.307422 7.765238 24 C 8.824310 7.959267 6.970076 1.337533 6.853372 25 C 10.245295 9.260681 8.330820 2.434734 5.384450 26 C 11.233566 10.404835 9.390121 3.709550 4.830632 27 C 12.554529 11.627132 10.661211 4.852760 3.507043 28 C 12.965912 11.824894 10.981562 5.054829 2.592746 29 C 12.127790 10.838244 10.098016 4.216864 3.508811 30 C 10.757933 9.520617 8.749680 2.832987 4.830673 31 C 14.370139 13.174501 12.363573 6.452984 1.162919 32 H 2.151613 2.099166 3.122493 8.870264 16.336659 33 H 2.152335 3.232458 2.130989 6.573690 14.015517 34 H 3.909585 4.067179 3.541999 5.853658 13.243468 35 H 6.164613 5.275851 5.825169 7.940933 14.622114 36 H 6.194346 4.692083 4.159380 2.551186 9.719895 37 H 9.165047 8.829750 7.637357 3.343052 7.694985 38 H 11.072239 10.447919 9.341517 4.064207 5.631573 39 H 13.349896 12.521451 11.505333 5.815858 3.487769 40 H 12.633443 11.200097 10.569088 4.860064 3.490036 41 H 10.169508 8.795415 8.133741 2.476487 5.650764 42 H 4.212598 2.498209 2.051394 4.725633 11.913902 43 H 4.005753 3.239814 2.081059 4.571950 11.825485 11 12 13 14 15 11 C 0.000000 12 C 2.088694 0.000000 13 C 3.460503 2.512113 0.000000 14 C 4.246777 3.193972 1.549787 0.000000 15 C 3.959024 3.578252 2.535718 1.560777 0.000000 16 C 4.012188 3.660496 3.533944 2.556124 1.397080 17 C 4.388501 4.603226 4.664107 3.828069 2.397380 18 C 4.759406 5.379165 5.050060 4.358531 2.798768 19 C 4.681069 5.297916 4.398668 3.859215 2.426089 20 C 4.264986 4.459041 3.140588 2.584965 1.395372 21 C 5.594623 4.599959 2.496820 1.476161 2.447923 22 C 6.765492 5.484982 3.545977 2.560788 3.651424 23 C 8.774981 7.157481 5.582889 4.720756 5.888375 24 C 8.958377 7.579993 5.640411 4.781127 5.806469 25 C 10.316133 9.005566 6.960252 6.150032 7.084615 26 C 11.413223 9.958451 8.042013 7.275443 8.301770 27 C 12.678701 11.285524 9.285253 8.538179 9.500278 28 C 12.948311 11.737068 9.576026 8.827176 9.644541 29 C 11.999553 10.948442 8.694421 7.933026 8.626298 30 C 10.658507 9.577679 7.356409 6.559363 7.291560 31 C 14.320221 13.146071 10.949792 10.222361 10.999755 32 H 1.081510 3.132638 4.448176 5.200047 4.703920 33 H 3.149004 1.079611 2.839045 3.303741 3.987784 34 H 4.210567 3.434078 3.764839 2.778860 2.177579 35 H 5.501668 6.310380 6.120356 5.445762 3.885340 36 H 5.859170 5.208278 2.918939 2.196646 2.684463 37 H 9.615496 7.887102 6.494591 5.670284 6.854395 38 H 11.377353 9.777764 8.052148 7.312649 8.441981 39 H 13.541686 12.063465 10.147149 9.422941 10.437992 40 H 12.399061 11.501741 9.175381 8.435558 8.994827 41 H 9.963719 9.047954 6.759774 5.956381 6.544127 42 H 3.750078 3.337081 1.087663 2.183267 2.841406 43 H 4.126923 2.787397 1.092461 2.158160 3.472860 16 17 18 19 20 16 C 0.000000 17 C 1.388595 0.000000 18 C 2.434985 1.398026 0.000000 19 C 2.801609 2.396710 1.384550 0.000000 20 C 2.398562 2.729215 2.375213 1.369398 0.000000 21 C 3.582529 4.727934 5.030471 4.309164 3.015371 22 C 4.560804 5.756341 6.179984 5.557673 4.327823 23 C 6.529807 7.761420 8.362577 7.886667 6.707076 24 C 6.641483 7.769941 8.144053 7.498987 6.354438 25 C 7.955336 9.003961 9.262769 8.550810 7.474938 26 C 9.099648 10.195178 10.544446 9.886870 8.790291 27 C 10.329376 11.367294 11.629305 10.924880 9.880172 28 C 10.548366 11.480893 11.578254 10.790157 9.832707 29 C 9.586664 10.444789 10.430476 9.585970 8.682423 30 C 8.252151 9.161474 9.213124 8.392473 7.426686 31 C 11.911509 12.800073 12.838185 12.027432 11.118887 32 H 4.657676 4.738906 4.935362 4.942727 4.796281 33 H 4.000613 5.100027 6.033844 6.003213 5.070379 34 H 1.083582 2.134400 3.403272 3.883724 3.398713 35 H 3.400576 2.141140 1.090552 2.177878 3.382494 36 H 3.975276 4.902327 4.897009 3.940940 2.708629 37 H 7.393946 8.634210 9.313396 8.904949 7.738500 38 H 9.154359 10.320963 10.802463 10.225159 9.081944 39 H 11.225121 12.293175 12.613414 11.942660 10.880305 40 H 9.990443 10.746289 10.595369 9.695413 8.889403 41 H 7.559278 8.389645 8.330463 7.452141 6.538995 42 H 4.047745 4.995498 5.082863 4.178166 2.940655 43 H 4.386349 5.612306 6.096554 5.466024 4.175048 21 22 23 24 25 21 C 0.000000 22 C 1.381423 0.000000 23 C 3.791057 2.424718 0.000000 24 C 3.523889 2.222329 1.405290 0.000000 25 C 4.800803 3.603067 2.552289 1.469171 0.000000 26 C 6.011657 4.723283 3.019577 2.505422 1.401947 27 C 7.212166 5.982623 4.403492 3.774919 2.421575 28 C 7.409688 6.328124 5.211971 4.260660 2.791704 29 C 6.473380 5.550676 4.965946 3.755217 2.422115 30 C 5.107595 4.166434 3.790424 2.476422 1.402847 31 C 8.789808 7.742403 6.616216 5.690465 4.221531 32 H 6.509461 7.733502 9.804389 9.937386 11.272862 33 H 4.624094 5.261866 6.622746 7.223592 8.672312 34 H 3.901529 4.653987 6.330086 6.668725 8.045102 35 H 6.075863 7.193462 9.336875 9.088988 10.154972 36 H 1.084723 2.090612 4.459004 3.864138 4.920769 37 H 4.840189 3.489407 1.082328 2.238017 2.935369 38 H 6.187662 4.833490 2.717570 2.743781 2.167706 39 H 8.145683 6.871493 5.061121 4.653138 3.406686 40 H 6.961539 6.197298 5.912031 4.625454 3.407848 41 H 4.484676 3.781474 4.063273 2.667176 2.150788 42 H 2.684413 3.847275 6.022840 5.837411 7.030223 43 H 2.809499 3.489779 5.173006 5.373839 6.693734 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410292 1.401806 0.000000 29 C 2.795579 2.432869 1.402651 0.000000 30 C 2.421175 2.794445 2.409488 1.385701 0.000000 31 C 3.716366 2.449730 1.429827 2.451418 3.716211 32 H 12.405073 13.651767 13.867791 12.871672 11.546335 33 H 9.512218 10.869350 11.437699 10.758217 9.386675 34 H 9.077551 10.361176 10.717288 9.866944 8.512845 35 H 11.442412 12.487022 12.379846 11.206327 10.037245 36 H 6.238664 7.312995 7.307383 6.225820 4.927601 37 H 2.884910 4.214729 5.255112 5.293249 4.304899 38 H 1.084936 2.131908 3.387098 3.880369 3.411498 39 H 2.150100 1.084844 2.159137 3.414511 3.879259 40 H 3.880567 3.414350 2.159738 1.085016 2.150058 41 H 3.400170 3.878999 3.397074 2.147596 1.084631 42 H 8.188815 9.346118 9.494451 8.521126 7.238862 43 H 7.647811 8.911421 9.318612 8.560299 7.238664 31 32 33 34 35 31 C 0.000000 32 H 15.224237 0.000000 33 H 12.858559 4.165087 0.000000 34 H 12.106932 4.938663 3.520441 0.000000 35 H 13.601020 5.502095 6.989046 4.269562 0.000000 36 H 8.624921 6.673310 5.407057 4.531108 5.890031 37 H 6.586176 10.662264 7.246572 7.086959 10.275188 38 H 4.579557 12.403573 9.226665 9.007273 11.731320 39 H 2.671382 14.535988 11.581949 11.190901 13.478083 40 H 2.673354 13.217257 11.398138 10.369678 11.309861 41 H 4.595949 10.802335 8.966874 7.932769 9.131998 42 H 10.818818 4.593372 3.831315 4.508363 6.116712 43 H 10.696040 5.156061 2.776925 4.419207 7.173870 36 37 38 39 40 36 H 0.000000 37 H 5.538884 0.000000 38 H 6.585003 2.227146 0.000000 39 H 8.310793 4.663241 2.456798 0.000000 40 H 6.559051 6.317232 4.965316 4.308194 0.000000 41 H 4.130829 4.786963 4.305037 4.963830 2.482943 42 H 2.687935 6.995775 8.323957 10.256037 8.895109 43 H 3.387108 5.996091 7.557433 9.705054 9.130422 41 42 43 41 H 0.000000 42 H 6.549657 0.000000 43 H 6.777995 1.784393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400347 0.0578094 0.0549552 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2550839507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.2103009553 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.000618 -0.000307 0.000001 Rot= 1.000000 0.000004 -0.000004 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1882 15. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2319 1443. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026691 A.U. after 8 cycles NFock= 8 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 0.000006765 0.000002219 -0.000016848 2 9 -0.000005698 0.000005688 0.000000295 3 9 0.000005959 0.000022208 0.000009506 4 8 0.000016458 0.000034888 -0.000029700 5 1 -0.000011214 -0.000001402 0.000011674 6 7 0.000002556 -0.000002346 0.000019334 7 7 -0.000000639 0.000012763 0.000012948 8 7 -0.000011680 0.000013464 -0.000004916 9 7 -0.000009175 -0.000013292 0.000001351 10 7 -0.000006911 -0.000003537 -0.000004856 11 6 -0.000003784 -0.000020485 0.000010299 12 6 0.000006689 -0.000004202 -0.000024892 13 6 0.000019561 -0.000000514 -0.000008703 14 6 0.000026394 -0.000053365 0.000007990 15 6 -0.000009567 0.000038503 -0.000016110 16 6 -0.000017551 -0.000021287 -0.000005289 17 6 0.000015146 -0.000002265 0.000015573 18 6 -0.000001722 0.000004886 -0.000005333 19 6 0.000003515 -0.000001615 -0.000005280 20 6 -0.000021009 -0.000023196 -0.000004606 21 6 -0.000009813 0.000027592 0.000010332 22 6 -0.000006365 0.000001303 0.000008766 23 6 -0.000003084 -0.000000662 0.000031936 24 6 0.000004319 0.000001067 -0.000023025 25 6 0.000002352 -0.000008595 0.000000684 26 6 -0.000006773 0.000007249 0.000010345 27 6 0.000003521 -0.000008025 -0.000012522 28 6 -0.000010283 0.000006022 0.000007875 29 6 0.000002615 -0.000011614 -0.000007070 30 6 0.000001518 0.000011849 0.000008598 31 6 0.000015650 0.000002648 0.000004655 32 1 -0.000000626 0.000001670 0.000003500 33 1 -0.000002848 -0.000003468 -0.000006260 34 1 0.000006820 0.000003177 0.000001269 35 1 0.000003755 0.000001142 0.000001820 36 1 0.000002369 -0.000005426 -0.000002566 37 1 0.000001913 0.000001963 -0.000001319 38 1 -0.000001211 -0.000001557 -0.000000277 39 1 -0.000000789 -0.000000060 0.000002234 40 1 -0.000000447 0.000001298 0.000001669 41 1 0.000001581 -0.000002680 -0.000000914 42 1 -0.000006004 -0.000006231 0.000000150 43 1 -0.000002261 -0.000005777 -0.000002315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053365 RMS 0.000012123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032311 RMS 0.000007351 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= -8.56D-08 DEPred=-7.71D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.04D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00516 0.00868 0.01071 0.01175 Eigenvalues --- 0.01299 0.01500 0.01566 0.01724 0.01792 Eigenvalues --- 0.01810 0.01839 0.01980 0.02020 0.02061 Eigenvalues --- 0.02064 0.02119 0.02123 0.02131 0.02162 Eigenvalues --- 0.02166 0.02167 0.02194 0.02197 0.02200 Eigenvalues --- 0.02248 0.02281 0.02298 0.02387 0.02409 Eigenvalues --- 0.02471 0.02502 0.02553 0.03278 0.04219 Eigenvalues --- 0.05499 0.05523 0.06191 0.06660 0.07655 Eigenvalues --- 0.07859 0.08439 0.09236 0.12069 0.12811 Eigenvalues --- 0.15730 0.15859 0.15968 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16022 0.16068 0.16104 Eigenvalues --- 0.16174 0.16750 0.21615 0.22040 0.22408 Eigenvalues --- 0.22691 0.23015 0.23303 0.23586 0.23701 Eigenvalues --- 0.24014 0.24038 0.24816 0.24960 0.24992 Eigenvalues --- 0.25062 0.25151 0.25588 0.25896 0.26483 Eigenvalues --- 0.26920 0.28651 0.30782 0.33204 0.34363 Eigenvalues --- 0.34451 0.34893 0.34901 0.35250 0.35297 Eigenvalues --- 0.35308 0.35376 0.35392 0.35543 0.35731 Eigenvalues --- 0.35834 0.35902 0.36241 0.36515 0.39734 Eigenvalues --- 0.40698 0.41185 0.41387 0.41613 0.42330 Eigenvalues --- 0.43254 0.44205 0.44448 0.45362 0.45595 Eigenvalues --- 0.46451 0.46614 0.46713 0.46944 0.48225 Eigenvalues --- 0.48906 0.49845 0.51479 0.52223 0.53609 Eigenvalues --- 0.53820 0.54594 0.55420 0.56698 0.57223 Eigenvalues --- 0.60284 0.70406 1.26272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.10916132D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91898 -0.80589 -0.11308 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00144934 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35919 0.00000 -0.00006 0.00000 -0.00005 3.35914 R2 3.18386 0.00002 -0.00001 0.00005 0.00003 3.18390 R3 2.55126 0.00000 0.00002 0.00001 0.00003 2.55128 R4 2.59839 0.00002 -0.00006 0.00002 -0.00004 2.59836 R5 1.82748 0.00001 0.00005 -0.00000 0.00005 1.82753 R6 2.66633 -0.00003 -0.00005 -0.00007 -0.00012 2.66622 R7 2.56894 -0.00001 -0.00001 -0.00001 -0.00001 2.56893 R8 2.49539 -0.00003 0.00001 -0.00002 -0.00001 2.49538 R9 2.55403 -0.00001 0.00000 -0.00001 -0.00001 2.55402 R10 2.49493 0.00000 -0.00000 0.00000 0.00000 2.49494 R11 2.54409 0.00002 0.00001 0.00001 0.00002 2.54411 R12 2.71899 -0.00001 -0.00001 -0.00001 -0.00002 2.71896 R13 2.53716 -0.00000 0.00003 -0.00001 0.00001 2.53717 R14 2.52757 -0.00001 -0.00003 0.00001 -0.00001 2.52756 R15 2.19760 -0.00000 -0.00001 0.00000 -0.00001 2.19759 R16 2.04376 -0.00000 0.00000 -0.00000 0.00000 2.04376 R17 2.04017 0.00000 0.00001 -0.00000 0.00001 2.04018 R18 2.92867 -0.00000 0.00016 -0.00004 0.00012 2.92880 R19 2.05539 -0.00001 0.00003 -0.00002 0.00001 2.05539 R20 2.06445 0.00000 0.00000 0.00000 0.00001 2.06446 R21 2.94944 0.00003 -0.00008 0.00013 0.00005 2.94949 R22 2.78954 0.00003 -0.00002 0.00005 0.00003 2.78957 R23 2.64010 0.00001 -0.00002 0.00001 -0.00000 2.64010 R24 2.63687 0.00000 -0.00005 0.00000 -0.00005 2.63682 R25 2.62406 -0.00001 0.00002 -0.00002 0.00000 2.62407 R26 2.04767 -0.00000 -0.00000 -0.00001 -0.00001 2.04766 R27 2.64189 0.00000 -0.00005 0.00001 -0.00004 2.64185 R28 2.61642 -0.00001 0.00000 -0.00001 -0.00001 2.61641 R29 2.06084 -0.00000 0.00001 -0.00001 -0.00000 2.06084 R30 2.58779 -0.00000 0.00004 -0.00000 0.00004 2.58782 R31 2.61051 0.00001 -0.00004 0.00005 0.00001 2.61052 R32 2.04983 -0.00001 0.00000 -0.00001 -0.00001 2.04982 R33 2.65561 -0.00001 0.00004 -0.00003 0.00001 2.65562 R34 2.04530 -0.00000 -0.00001 -0.00000 -0.00001 2.04529 R35 2.77633 0.00001 -0.00000 0.00002 0.00002 2.77635 R36 2.64929 0.00000 0.00001 0.00000 0.00001 2.64931 R37 2.65100 0.00000 0.00001 0.00000 0.00001 2.65100 R38 2.62068 -0.00001 -0.00001 -0.00000 -0.00002 2.62066 R39 2.05023 0.00000 0.00001 -0.00000 0.00000 2.05024 R40 2.64903 0.00000 -0.00001 0.00001 -0.00000 2.64903 R41 2.05006 0.00000 0.00001 -0.00000 0.00001 2.05007 R42 2.65063 -0.00000 -0.00001 0.00000 -0.00001 2.65062 R43 2.70198 -0.00000 0.00002 -0.00001 0.00001 2.70199 R44 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R45 2.05038 0.00000 0.00001 0.00000 0.00001 2.05039 R46 2.04966 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 A1 1.55088 0.00000 0.00001 0.00002 0.00003 1.55091 A2 1.90247 -0.00000 -0.00009 0.00002 -0.00007 1.90239 A3 1.78720 -0.00000 0.00000 0.00000 0.00001 1.78720 A4 1.78473 -0.00002 0.00002 -0.00002 -0.00000 1.78472 A5 1.91688 0.00001 -0.00002 0.00002 0.00000 1.91688 A6 2.11021 -0.00001 0.00001 -0.00000 0.00001 2.11022 A7 2.24815 0.00000 -0.00003 0.00001 -0.00002 2.24813 A8 1.95529 0.00001 0.00000 0.00002 0.00003 1.95532 A9 2.01100 0.00001 -0.00001 0.00001 0.00000 2.01100 A10 2.15092 -0.00000 -0.00001 0.00001 -0.00000 2.15091 A11 2.12124 -0.00001 0.00002 -0.00002 -0.00001 2.12123 A12 1.92487 -0.00000 0.00000 -0.00001 -0.00001 1.92486 A13 2.21979 -0.00001 -0.00003 -0.00001 -0.00004 2.21975 A14 2.13853 0.00001 0.00002 0.00003 0.00005 2.13857 A15 1.92967 0.00000 0.00004 0.00001 0.00005 1.92972 A16 1.88085 0.00000 0.00003 0.00001 0.00004 1.88089 A17 1.91712 -0.00000 -0.00002 -0.00001 -0.00004 1.91708 A18 1.92895 -0.00000 -0.00011 0.00001 -0.00010 1.92886 A19 1.88992 -0.00000 0.00005 -0.00004 0.00001 1.88993 A20 1.91753 0.00000 0.00001 0.00002 0.00003 1.91756 A21 1.82820 -0.00001 0.00010 -0.00008 0.00002 1.82821 A22 1.95566 -0.00001 -0.00002 -0.00011 -0.00012 1.95553 A23 1.95947 0.00001 -0.00007 0.00012 0.00005 1.95952 A24 1.90612 0.00002 -0.00025 0.00011 -0.00015 1.90598 A25 1.94048 0.00000 -0.00037 0.00014 -0.00022 1.94026 A26 1.87432 -0.00001 0.00056 -0.00017 0.00040 1.87472 A27 2.08525 -0.00003 -0.00004 -0.00012 -0.00016 2.08510 A28 2.12681 0.00003 -0.00004 0.00011 0.00007 2.12688 A29 2.06641 0.00000 0.00006 0.00002 0.00008 2.06649 A30 2.07293 -0.00001 -0.00005 -0.00001 -0.00006 2.07287 A31 2.13376 -0.00000 -0.00005 -0.00003 -0.00008 2.13368 A32 2.07481 0.00001 0.00010 0.00003 0.00013 2.07494 A33 2.06564 0.00000 -0.00001 0.00002 0.00001 2.06565 A34 2.09073 -0.00001 -0.00003 -0.00002 -0.00005 2.09067 A35 2.12597 0.00001 0.00005 -0.00000 0.00005 2.12602 A36 2.07574 -0.00000 -0.00004 0.00000 -0.00003 2.07571 A37 2.06290 0.00000 0.00007 -0.00001 0.00006 2.06296 A38 2.14366 -0.00000 -0.00003 0.00000 -0.00003 2.14363 A39 2.08026 0.00000 0.00004 0.00001 0.00006 2.08032 A40 2.04948 0.00002 0.00002 0.00007 0.00008 2.04956 A41 2.09138 -0.00002 0.00005 -0.00005 -0.00000 2.09137 A42 2.14120 -0.00000 -0.00006 -0.00002 -0.00008 2.14113 A43 2.22143 0.00000 -0.00010 0.00006 -0.00005 2.22138 A44 2.04754 -0.00000 0.00010 -0.00005 0.00005 2.04759 A45 2.01419 0.00000 -0.00000 -0.00000 -0.00001 2.01418 A46 1.96827 -0.00001 0.00001 -0.00003 -0.00002 1.96825 A47 2.19510 0.00000 -0.00001 0.00002 0.00001 2.19511 A48 2.11834 0.00000 0.00001 0.00000 0.00001 2.11835 A49 1.95143 -0.00001 -0.00000 -0.00003 -0.00003 1.95140 A50 2.10193 0.00000 -0.00003 0.00001 -0.00002 2.10191 A51 2.22970 0.00000 0.00004 0.00002 0.00006 2.22976 A52 1.99882 0.00000 -0.00002 0.00001 -0.00000 1.99882 A53 2.09893 -0.00000 -0.00001 -0.00000 -0.00001 2.09891 A54 2.18535 -0.00000 0.00003 -0.00001 0.00002 2.18537 A55 2.12082 0.00001 0.00001 0.00002 0.00003 2.12084 A56 2.07911 -0.00000 0.00001 -0.00001 0.00000 2.07911 A57 2.08326 -0.00001 -0.00002 -0.00001 -0.00003 2.08323 A58 2.10366 0.00000 0.00001 0.00001 0.00002 2.10368 A59 2.10788 -0.00000 0.00002 -0.00001 0.00002 2.10790 A60 2.07157 -0.00000 -0.00003 -0.00000 -0.00003 2.07154 A61 2.08764 0.00000 0.00001 0.00000 0.00001 2.08765 A62 2.10146 0.00000 -0.00001 0.00001 0.00000 2.10146 A63 2.09409 -0.00000 -0.00000 -0.00001 -0.00001 2.09407 A64 2.10031 -0.00000 -0.00001 -0.00001 -0.00002 2.10029 A65 2.09076 0.00000 0.00000 0.00001 0.00001 2.09077 A66 2.09211 0.00000 0.00001 0.00000 0.00001 2.09212 A67 2.08680 0.00000 0.00001 0.00001 0.00002 2.08682 A68 2.09359 -0.00000 -0.00000 -0.00001 -0.00001 2.09358 A69 2.10279 -0.00000 -0.00001 -0.00000 -0.00001 2.10278 A70 2.10469 0.00000 0.00001 0.00000 0.00001 2.10470 A71 2.07925 -0.00000 0.00000 -0.00001 -0.00001 2.07924 A72 2.09924 0.00000 -0.00001 0.00001 0.00000 2.09925 A73 3.14171 0.00000 -0.00000 0.00000 -0.00000 3.14171 A74 3.14169 -0.00001 0.00009 -0.00024 -0.00014 3.14154 D1 -0.00804 -0.00000 -0.00003 -0.00002 -0.00005 -0.00809 D2 3.07568 -0.00000 -0.00000 -0.00013 -0.00013 3.07555 D3 0.00105 0.00000 0.00001 0.00004 0.00005 0.00110 D4 3.12714 0.00000 0.00017 0.00003 0.00020 3.12734 D5 -2.88096 -0.00001 -0.00098 -0.00027 -0.00124 -2.88221 D6 -0.81659 -0.00000 -0.00123 -0.00025 -0.00147 -0.81807 D7 1.29445 -0.00001 -0.00056 -0.00045 -0.00101 1.29343 D8 0.00341 0.00000 -0.00010 0.00038 0.00028 0.00368 D9 3.13580 0.00000 -0.00000 -0.00001 -0.00001 3.13578 D10 -0.01086 -0.00000 0.00005 -0.00023 -0.00018 -0.01103 D11 3.13041 -0.00000 0.00004 -0.00012 -0.00008 3.13033 D12 -0.01180 -0.00000 -0.00007 0.00020 0.00013 -0.01167 D13 -3.02964 -0.00000 0.00019 -0.00001 0.00018 -3.02946 D14 0.00518 -0.00000 0.00011 -0.00037 -0.00026 0.00492 D15 -3.12738 0.00000 0.00001 0.00002 0.00003 -3.12735 D16 0.01502 0.00000 0.00001 0.00002 0.00004 0.01506 D17 -3.12626 0.00000 0.00002 -0.00008 -0.00006 -3.12632 D18 3.02028 0.00000 -0.00027 0.00025 -0.00001 3.02026 D19 -0.12100 0.00000 -0.00026 0.00015 -0.00011 -0.12111 D20 1.75450 0.00000 -0.00029 0.00013 -0.00016 1.75434 D21 -0.35536 0.00000 -0.00020 0.00010 -0.00010 -0.35546 D22 -2.44397 -0.00000 -0.00022 0.00008 -0.00014 -2.44411 D23 -1.23753 -0.00000 0.00002 -0.00012 -0.00010 -1.23763 D24 2.93580 -0.00000 0.00011 -0.00015 -0.00004 2.93576 D25 0.84719 -0.00000 0.00009 -0.00017 -0.00008 0.84711 D26 0.01304 0.00000 0.00005 -0.00001 0.00004 0.01308 D27 -3.07357 0.00000 0.00003 0.00009 0.00012 -3.07345 D28 -0.01245 -0.00000 -0.00005 0.00005 -0.00001 -0.01246 D29 -3.14043 -0.00000 -0.00016 0.00002 -0.00014 -3.14057 D30 1.20784 -0.00001 -0.00020 -0.00003 -0.00023 1.20762 D31 -0.88985 0.00000 -0.00011 0.00009 -0.00002 -0.88987 D32 -2.95503 0.00000 -0.00042 0.00014 -0.00028 -2.95531 D33 -2.99434 -0.00001 -0.00021 -0.00000 -0.00021 -2.99454 D34 1.19115 0.00000 -0.00012 0.00012 0.00000 1.19116 D35 -0.87403 0.00000 -0.00043 0.00017 -0.00026 -0.87428 D36 -0.89321 -0.00000 -0.00023 0.00001 -0.00022 -0.89343 D37 -2.99091 0.00000 -0.00014 0.00013 -0.00001 -2.99092 D38 1.22710 0.00001 -0.00045 0.00018 -0.00027 1.22683 D39 -0.08496 0.00000 -0.00050 0.00012 -0.00038 -0.08534 D40 -3.12066 0.00000 -0.00033 -0.00001 -0.00033 -3.12100 D41 1.93257 -0.00001 -0.00054 0.00002 -0.00052 1.93205 D42 -1.10314 -0.00001 -0.00037 -0.00011 -0.00048 -1.10361 D43 -2.24451 0.00000 -0.00080 0.00016 -0.00064 -2.24515 D44 1.00297 -0.00000 -0.00062 0.00003 -0.00059 1.00238 D45 0.14266 0.00000 0.00111 -0.00006 0.00105 0.14371 D46 -3.00637 0.00000 0.00067 0.00004 0.00071 -3.00566 D47 -1.89905 0.00001 0.00127 -0.00013 0.00114 -1.89791 D48 1.23511 0.00001 0.00083 -0.00003 0.00080 1.23591 D49 2.29988 -0.00001 0.00144 -0.00024 0.00120 2.30109 D50 -0.84915 -0.00001 0.00100 -0.00014 0.00086 -0.84829 D51 -3.06576 0.00000 0.00012 0.00001 0.00012 -3.06564 D52 0.01265 -0.00000 0.00016 -0.00006 0.00010 0.01276 D53 -0.02640 0.00000 -0.00006 0.00014 0.00008 -0.02632 D54 3.05202 0.00000 -0.00001 0.00007 0.00006 3.05207 D55 0.01913 -0.00000 -0.00024 0.00000 -0.00023 0.01890 D56 3.10963 -0.00001 -0.00015 -0.00009 -0.00024 3.10939 D57 -3.01768 -0.00000 -0.00006 -0.00011 -0.00017 -3.01785 D58 0.07283 -0.00001 0.00002 -0.00021 -0.00018 0.07265 D59 3.13640 0.00000 0.00004 -0.00001 0.00003 3.13643 D60 -0.04950 0.00000 0.00012 -0.00000 0.00012 -0.04938 D61 0.05581 0.00000 -0.00000 0.00006 0.00006 0.05587 D62 -3.13008 0.00000 0.00008 0.00007 0.00015 -3.12994 D63 -3.10495 -0.00000 -0.00007 -0.00006 -0.00013 -3.10509 D64 0.08073 -0.00000 -0.00021 -0.00000 -0.00021 0.08051 D65 0.08157 -0.00000 -0.00016 -0.00007 -0.00022 0.08134 D66 -3.01594 -0.00000 -0.00030 -0.00001 -0.00030 -3.01624 D67 -0.03566 0.00000 0.00012 0.00000 0.00012 -0.03554 D68 3.05969 -0.00000 0.00027 -0.00006 0.00021 3.05990 D69 3.04812 0.00000 0.00003 0.00005 0.00007 3.04819 D70 -0.04121 0.00000 -0.00006 0.00014 0.00008 -0.04112 D71 0.06350 0.00001 -0.00069 0.00037 -0.00032 0.06318 D72 -3.14059 0.00000 -0.00066 0.00026 -0.00040 -3.14100 D73 -3.07078 0.00000 -0.00026 0.00028 0.00002 -3.07076 D74 0.00831 0.00000 -0.00023 0.00016 -0.00007 0.00825 D75 0.00622 -0.00000 0.00002 -0.00006 -0.00004 0.00619 D76 3.13342 0.00000 0.00014 -0.00004 0.00010 3.13352 D77 -3.11847 -0.00000 -0.00015 -0.00005 -0.00020 -3.11867 D78 0.00873 -0.00000 -0.00004 -0.00002 -0.00006 0.00867 D79 -2.98165 -0.00001 -0.00149 -0.00020 -0.00169 -2.98334 D80 0.15710 -0.00001 -0.00149 -0.00021 -0.00170 0.15541 D81 0.17511 -0.00001 -0.00161 -0.00023 -0.00184 0.17327 D82 -2.96933 -0.00001 -0.00161 -0.00023 -0.00184 -2.97117 D83 -3.13990 0.00000 -0.00006 0.00001 -0.00006 -3.13995 D84 0.01446 -0.00000 -0.00016 -0.00001 -0.00017 0.01429 D85 0.00455 -0.00000 -0.00006 0.00001 -0.00005 0.00450 D86 -3.12428 -0.00000 -0.00016 -0.00000 -0.00017 -3.12445 D87 3.14000 -0.00000 0.00006 -0.00001 0.00006 3.14006 D88 0.00074 -0.00000 0.00002 -0.00001 0.00001 0.00075 D89 -0.00437 -0.00000 0.00006 -0.00001 0.00005 -0.00432 D90 3.13955 -0.00000 0.00001 -0.00001 0.00000 3.13955 D91 -0.00162 -0.00000 0.00001 -0.00000 0.00001 -0.00161 D92 -3.13898 -0.00000 -0.00002 -0.00000 -0.00002 -3.13900 D93 3.12747 0.00000 0.00011 0.00001 0.00012 3.12759 D94 -0.00989 0.00000 0.00008 0.00001 0.00009 -0.00980 D95 -0.00154 0.00000 0.00003 0.00000 0.00003 -0.00150 D96 -3.14127 0.00000 0.00003 0.00000 0.00003 -3.14124 D97 3.13584 0.00000 0.00006 -0.00000 0.00006 3.13590 D98 -0.00389 0.00000 0.00006 0.00000 0.00007 -0.00383 D99 0.00171 -0.00000 -0.00003 -0.00000 -0.00003 0.00168 D100 3.14151 0.00000 -0.00001 0.00001 -0.00000 3.14150 D101 3.14144 -0.00000 -0.00003 -0.00001 -0.00003 3.14141 D102 -0.00194 -0.00000 -0.00001 0.00000 -0.00001 -0.00195 D103 0.00127 0.00000 -0.00002 0.00001 -0.00001 0.00126 D104 3.14051 0.00000 0.00003 0.00001 0.00004 3.14054 D105 -3.13852 -0.00000 -0.00004 0.00000 -0.00004 -3.13856 D106 0.00072 0.00000 0.00001 -0.00000 0.00001 0.00073 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005898 0.000006 NO RMS Displacement 0.001449 0.000004 NO Predicted change in Energy=-5.533198D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173354 5.335756 7.760135 2 9 0 -0.067431 7.411755 1.239394 3 9 0 2.958119 10.137809 4.858898 4 8 0 2.663006 5.908755 5.074559 5 1 0 1.713906 5.734770 5.009803 6 7 0 4.855702 6.187010 1.575239 7 7 0 4.826662 8.203499 2.601713 8 7 0 4.673347 7.207599 3.502438 9 7 0 1.854610 7.717258 8.778381 10 7 0 -0.039777 9.147661 15.996919 11 6 0 4.935005 7.539679 1.465623 12 6 0 4.682024 6.017427 2.873233 13 6 0 4.379727 7.496672 4.880991 14 6 0 2.869350 7.301323 5.168465 15 6 0 2.038708 8.089434 4.107794 16 6 0 1.299359 7.386576 3.153235 17 6 0 0.639596 8.099719 2.161098 18 6 0 0.648770 9.497307 2.128164 19 6 0 1.414727 10.184062 3.054795 20 6 0 2.107551 9.479105 4.002601 21 6 0 2.506573 7.832328 6.497192 22 6 0 2.166592 7.108050 7.623329 23 6 0 1.764608 5.493382 9.387029 24 6 0 1.637904 6.840873 9.765276 25 6 0 1.281786 7.313387 11.110043 26 6 0 1.232194 6.438998 12.204785 27 6 0 0.891658 6.906689 13.465140 28 6 0 0.596997 8.265523 13.643475 29 6 0 0.647124 9.149991 12.555992 30 6 0 0.988364 8.671859 11.300957 31 6 0 0.245864 8.751935 14.941370 32 1 0 5.085005 8.050348 0.524144 33 1 0 4.560108 5.082121 3.398502 34 1 0 1.270256 6.303714 3.126821 35 1 0 0.015820 9.999680 1.395842 36 1 0 2.509241 8.910035 6.620289 37 1 0 1.617760 4.615567 10.002901 38 1 0 1.470204 5.387140 12.086311 39 1 0 0.856260 6.228698 14.311291 40 1 0 0.417780 10.200522 12.701088 41 1 0 1.029719 9.345394 10.451802 42 1 0 4.674619 8.525568 5.074460 43 1 0 4.942250 6.821022 5.529482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.200760 0.000000 3 F 5.665046 5.448498 0.000000 4 O 2.789338 4.941941 4.244821 0.000000 5 H 2.816847 4.494600 4.577947 0.967086 0.000000 6 N 6.795039 5.084292 5.476500 4.138910 4.676711 7 N 6.470959 5.141489 3.511110 4.007770 4.645726 8 N 5.280317 5.257188 3.656245 2.863570 3.633135 9 N 2.609593 7.786135 4.736998 4.200297 4.260544 10 N 9.342011 14.859295 11.576842 11.708693 11.637866 11 C 7.218371 5.009183 4.708788 4.565776 5.118046 12 C 5.535333 5.212572 4.887972 2.988993 3.668045 13 C 4.222216 5.748535 2.999511 2.346503 3.198045 14 C 3.326352 4.906574 2.854710 1.410901 1.953026 15 C 4.576076 3.622539 2.367555 2.465714 2.542354 16 C 5.117934 2.351922 3.637314 2.781182 2.519357 17 C 6.429706 1.350081 4.099693 4.169265 3.855159 18 C 7.166726 2.377474 3.633214 5.061235 4.857474 19 C 6.798662 3.630173 2.374655 4.890389 4.869062 20 C 5.593812 4.079190 1.374992 3.768956 3.897366 21 C 2.817611 5.869141 2.864113 2.397602 2.690799 22 C 1.777579 6.770355 4.177084 2.860239 2.986861 23 C 1.684845 8.568575 6.595388 4.424597 4.384170 24 C 2.563723 8.713480 6.056839 4.891065 4.883008 25 C 3.990965 9.962920 7.061464 6.348846 6.315987 26 C 4.675237 11.084903 8.403694 7.291674 7.245394 27 C 6.054557 12.273704 9.422197 8.633389 8.575675 28 C 6.758855 12.451169 9.287041 9.124093 9.066007 29 C 6.314904 11.471592 8.097020 8.398883 8.351450 30 C 5.007116 10.194980 6.894133 7.014785 6.980797 31 C 8.182643 13.770925 10.532484 10.548944 10.483056 32 H 8.258710 5.240895 5.260346 5.582005 6.070202 33 H 4.978430 5.612758 5.500828 2.662984 3.335132 34 H 4.818726 2.565062 4.533130 2.426814 2.016468 35 H 8.179937 2.593986 4.546313 6.105426 5.842403 36 H 3.766635 6.151269 2.193494 3.379439 3.648086 37 H 2.420198 9.351876 7.665017 5.201291 5.117898 38 H 4.383248 11.140870 8.776004 7.131587 7.089231 39 H 6.741641 13.157785 10.442542 9.417214 9.353993 40 H 7.152692 11.806061 8.243615 9.034614 8.987700 41 H 4.962879 9.476875 5.968855 6.587326 6.566588 42 H 4.862517 6.199625 2.364775 3.300651 4.069220 43 H 3.853390 6.621988 3.922696 2.496826 3.445608 6 7 8 9 10 6 N 0.000000 7 N 2.262901 0.000000 8 N 2.188367 1.351528 0.000000 9 N 7.951947 6.871736 6.003384 0.000000 10 N 15.515025 14.283039 13.494052 7.598818 0.000000 11 C 1.359418 1.320264 2.080230 7.937053 15.443207 12 C 1.320496 2.207613 1.346285 6.764206 14.294226 13 C 3.587445 2.427852 1.438814 4.649142 12.075662 14 C 4.254239 3.351597 2.457404 3.772824 11.363424 15 C 4.238927 3.170801 2.843486 4.689008 12.115743 16 C 4.071437 3.662431 3.396729 5.662148 13.032839 17 C 4.666608 4.211464 4.343526 6.738766 13.892072 18 C 5.381642 4.399201 4.829971 6.989136 13.890238 19 C 5.477757 3.971047 4.436025 6.248045 13.064772 20 C 4.927708 3.314094 3.463122 5.096682 12.189526 21 C 5.696587 4.549213 3.748834 2.375315 9.922641 22 C 6.682740 5.787279 4.824466 1.342615 8.896352 23 C 8.429712 7.922210 6.784373 2.307417 7.765320 24 C 8.823744 7.958741 6.969329 1.337525 6.853411 25 C 10.244710 9.260137 8.330039 2.434725 5.384481 26 C 11.233011 10.404453 9.389522 3.709662 4.830636 27 C 12.553936 11.626694 10.660542 4.852835 3.507054 28 C 12.965303 11.824314 10.980731 5.054831 2.592749 29 C 12.127172 10.837530 10.097039 4.216762 3.508820 30 C 10.757340 9.519913 8.748718 2.832849 4.830685 31 C 14.369513 13.173900 12.362716 6.452988 1.162915 32 H 2.151607 2.099164 3.122487 8.870110 16.336287 33 H 2.152311 3.232479 2.131028 6.573185 14.014551 34 H 3.908510 4.066073 3.541063 5.854888 13.245514 35 H 6.163854 5.274902 5.824605 7.943078 14.626020 36 H 6.194616 4.692396 4.159644 2.551200 9.719833 37 H 9.164015 8.828810 7.636181 3.343058 7.695164 38 H 11.071767 10.447741 9.341150 4.064433 5.631555 39 H 13.349317 12.521108 11.504769 5.815978 3.487774 40 H 12.632812 11.199273 10.567999 4.859908 3.490040 41 H 10.168919 8.794578 8.132642 2.476209 5.650773 42 H 4.212623 2.498264 2.051414 4.724918 11.912708 43 H 4.005683 3.239820 2.081023 4.570789 11.823751 11 12 13 14 15 11 C 0.000000 12 C 2.088688 0.000000 13 C 3.460481 2.512100 0.000000 14 C 4.246738 3.194099 1.549852 0.000000 15 C 3.958767 3.578335 2.535660 1.560804 0.000000 16 C 4.011159 3.659972 3.533543 2.556029 1.397078 17 C 4.387240 4.602641 4.663696 3.827988 2.397341 18 C 4.758475 5.378832 5.049816 4.358526 2.798744 19 C 4.680875 5.298023 4.398668 3.859237 2.426030 20 C 4.265223 4.459440 3.140764 2.585017 1.395346 21 C 5.594607 4.599950 2.496693 1.476175 2.448311 22 C 6.765187 5.484548 3.545336 2.560777 3.652185 23 C 8.774248 7.156499 5.581791 4.720740 5.889392 24 C 8.957871 7.579248 5.639495 4.781124 5.807465 25 C 10.315623 9.004787 6.959305 6.150030 7.085667 26 C 11.412796 9.957757 8.041367 7.275554 8.302750 27 C 12.678239 11.284776 9.284520 8.538257 9.501292 28 C 12.947789 11.736247 9.575035 8.827178 9.645659 29 C 11.998972 10.947566 8.693182 7.932933 8.627475 30 C 10.657937 9.576830 7.355159 6.559264 7.292739 31 C 14.319685 13.145227 10.948778 10.222360 11.000890 32 H 1.081511 3.132632 4.448157 5.199989 4.703616 33 H 3.148994 1.079615 2.839078 3.303980 3.988043 34 H 4.209226 3.433138 3.764183 2.778603 2.177527 35 H 5.500442 6.309872 6.120049 5.445773 3.885331 36 H 5.859419 5.208512 2.919155 2.196686 2.684663 37 H 9.614555 7.885880 6.493318 5.670233 6.855453 38 H 11.377051 9.777212 8.051837 7.312886 8.442886 39 H 13.541271 12.062764 10.146582 9.423074 10.438959 40 H 12.398431 11.500817 9.173971 8.435399 8.996043 41 H 9.963097 9.047067 6.758274 5.956184 6.545375 42 H 3.750132 3.337099 1.087666 2.183256 2.841247 43 H 4.126920 2.787318 1.092463 2.158226 3.472841 16 17 18 19 20 16 C 0.000000 17 C 1.388595 0.000000 18 C 2.435000 1.398006 0.000000 19 C 2.801594 2.396666 1.384546 0.000000 20 C 2.398598 2.729236 2.375265 1.369417 0.000000 21 C 3.583031 4.728511 5.031103 4.309626 3.015640 22 C 4.561951 5.757698 6.181357 5.558655 4.328401 23 C 6.531525 7.763551 8.364666 7.888097 6.707881 24 C 6.643153 7.772055 8.146196 7.500485 6.355255 25 C 7.957164 9.006351 9.265224 8.552513 7.475826 26 C 9.101261 10.197294 10.546655 9.888434 8.791150 27 C 10.331113 11.369619 11.631738 10.926576 9.881062 28 C 10.550402 11.483653 11.581121 10.792109 9.833667 29 C 9.588893 10.447820 10.433610 9.588079 8.683413 30 C 8.254334 9.164388 9.216118 8.394506 7.427667 31 C 11.913613 12.802959 12.841190 12.029460 11.119862 32 H 4.656590 4.737480 4.934244 4.942456 4.796483 33 H 4.000394 5.099753 6.033754 6.003445 5.070842 34 H 1.083576 2.134476 3.403322 3.883705 3.398700 35 H 3.400620 2.141160 1.090550 2.177857 3.382532 36 H 3.975575 4.902710 4.897492 3.941301 2.708780 37 H 7.395795 8.636550 9.315676 8.906489 7.739348 38 H 9.155696 10.322686 10.804301 10.226525 9.082773 39 H 11.226719 12.295318 12.615682 11.944266 10.881175 40 H 9.992845 10.749603 10.598801 9.697687 8.890413 41 H 7.561663 8.392835 8.333736 7.454349 6.540016 42 H 4.047318 4.995041 5.082558 4.178103 2.940741 43 H 4.386006 5.611943 6.096347 5.466035 4.175200 21 22 23 24 25 21 C 0.000000 22 C 1.381430 0.000000 23 C 3.791086 2.424744 0.000000 24 C 3.523910 2.222349 1.405296 0.000000 25 C 4.800812 3.603085 2.552315 1.469179 0.000000 26 C 6.011823 4.723396 3.019503 2.505455 1.401953 27 C 7.212285 5.982706 4.403461 3.774945 2.421587 28 C 7.409689 6.328154 5.212044 4.260697 2.791733 29 C 6.473240 5.550628 4.966073 3.755231 2.422122 30 C 5.107438 4.166374 3.790566 2.476434 1.402851 31 C 8.789802 7.742434 6.616302 5.690508 4.221566 32 H 6.509467 7.733272 9.803767 9.936995 11.272483 33 H 4.624124 5.261413 6.621662 7.222762 8.671436 34 H 3.901864 4.654993 6.331763 6.670292 8.046826 35 H 6.076598 7.195063 9.339382 9.091570 10.157980 36 H 1.084717 2.090609 4.459019 3.864143 4.920755 37 H 4.840200 3.489420 1.082323 2.238048 2.935451 38 H 6.187993 4.833705 2.717367 2.743842 2.167724 39 H 8.145876 6.871613 5.061041 4.653168 3.406700 40 H 6.961301 6.197206 5.912199 4.625465 3.407855 41 H 4.484351 3.781329 4.063471 2.667176 2.150784 42 H 2.684245 3.846594 6.021674 5.836402 7.029151 43 H 2.809222 3.488676 5.171142 5.372248 6.692092 26 27 28 29 30 26 C 0.000000 27 C 1.386793 0.000000 28 C 2.410290 1.401805 0.000000 29 C 2.795556 2.432848 1.402646 0.000000 30 C 2.421162 2.794435 2.409495 1.385701 0.000000 31 C 3.716373 2.449743 1.429834 2.451426 3.716225 32 H 12.404756 13.651429 13.867421 12.871262 11.545928 33 H 9.511400 10.868476 11.436772 10.757259 9.385753 34 H 9.079051 10.362806 10.719234 9.869085 8.514932 35 H 11.445142 12.490062 12.383440 11.210239 10.040929 36 H 6.238867 7.313136 7.307340 6.225563 4.927317 37 H 2.884763 4.214684 5.255275 5.293525 4.305183 38 H 1.084938 2.131880 3.387084 3.880349 3.411500 39 H 2.150098 1.084848 2.159132 3.414493 3.879252 40 H 3.880547 3.414334 2.159730 1.085020 2.150056 41 H 3.400159 3.878988 3.397078 2.147597 1.084630 42 H 8.188137 9.345323 9.493294 8.519620 7.237343 43 H 7.646576 8.910068 9.316903 8.558274 7.236625 31 32 33 34 35 31 C 0.000000 32 H 15.223861 0.000000 33 H 12.857606 4.165072 0.000000 34 H 12.108953 4.937305 3.519833 0.000000 35 H 13.604820 5.500581 6.988819 4.269668 0.000000 36 H 8.624863 6.673576 5.407300 4.531259 5.890613 37 H 6.586359 10.661442 7.245217 7.088799 10.277955 38 H 4.579543 12.403354 9.225972 9.008471 11.733580 39 H 2.671387 14.535684 11.581109 11.192380 13.480930 40 H 2.673355 13.216815 11.397149 10.372001 11.314172 41 H 4.595959 10.801894 8.965946 7.935051 9.136000 42 H 10.817625 4.593434 3.831354 4.507729 6.116343 43 H 10.694303 5.156067 2.776847 4.418589 7.173602 36 37 38 39 40 36 H 0.000000 37 H 5.538886 0.000000 38 H 6.585422 2.226588 0.000000 39 H 8.311042 4.663078 2.456762 0.000000 40 H 6.558634 6.317586 4.965299 4.308179 0.000000 41 H 4.130257 4.787334 4.305046 4.963822 2.482941 42 H 2.688171 6.994428 8.323704 10.255462 8.893345 43 H 3.387237 5.993976 7.556662 9.703934 9.128186 41 42 43 41 H 0.000000 42 H 6.547764 0.000000 43 H 6.775662 1.784418 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401124 0.0578022 0.0549485 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2307294385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1859460192 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.001080 -0.000479 0.000109 Rot= 1.000000 0.000006 -0.000003 -0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2886. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2285 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2886. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3179 1052. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026697 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004984 -0.000013342 -0.000012954 2 9 -0.000001864 0.000003778 0.000002256 3 9 0.000018268 0.000020125 0.000015127 4 8 -0.000001968 -0.000005837 -0.000007693 5 1 0.000007164 -0.000000493 0.000007492 6 7 -0.000030907 -0.000004488 0.000011639 7 7 -0.000030686 0.000012582 0.000005900 8 7 -0.000011620 0.000006121 -0.000004945 9 7 -0.000006018 -0.000007632 -0.000007498 10 7 -0.000003582 0.000000382 0.000003534 11 6 0.000040571 -0.000012602 0.000013637 12 6 0.000020635 -0.000004079 -0.000019955 13 6 0.000008217 -0.000002652 -0.000004475 14 6 0.000040130 -0.000010623 -0.000006628 15 6 -0.000007250 0.000019147 0.000007166 16 6 -0.000010388 -0.000000827 -0.000008018 17 6 0.000003252 -0.000016650 0.000001055 18 6 -0.000000286 0.000017038 0.000001273 19 6 0.000013035 -0.000005234 0.000005052 20 6 -0.000035616 -0.000015941 -0.000026175 21 6 -0.000012965 0.000019827 0.000011099 22 6 -0.000008106 0.000013398 0.000011189 23 6 0.000000170 0.000006772 0.000015814 24 6 0.000002663 -0.000004527 -0.000014405 25 6 0.000001878 -0.000007969 0.000003736 26 6 -0.000003998 0.000002180 0.000002476 27 6 0.000002094 -0.000008269 -0.000003334 28 6 -0.000006043 0.000006731 0.000011656 29 6 0.000001317 -0.000003032 -0.000007356 30 6 0.000001984 0.000008575 0.000007094 31 6 0.000008538 -0.000004513 -0.000009627 32 1 -0.000001827 0.000001649 0.000003430 33 1 -0.000002612 0.000000676 -0.000002772 34 1 0.000003365 0.000003774 -0.000000178 35 1 0.000001893 -0.000002911 0.000001068 36 1 0.000002554 -0.000004103 -0.000003895 37 1 0.000000753 0.000001214 -0.000001482 38 1 -0.000002400 0.000000597 0.000001066 39 1 -0.000000312 0.000000548 -0.000000544 40 1 0.000000522 -0.000000679 0.000000615 41 1 0.000000685 -0.000002196 -0.000000194 42 1 -0.000001612 -0.000004736 -0.000001801 43 1 -0.000004613 -0.000001780 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040571 RMS 0.000010815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030014 RMS 0.000005890 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.03D-08 DEPred=-5.53D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.17D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00130 0.00515 0.00784 0.01049 0.01210 Eigenvalues --- 0.01306 0.01522 0.01565 0.01696 0.01792 Eigenvalues --- 0.01815 0.01844 0.01979 0.02021 0.02061 Eigenvalues --- 0.02065 0.02101 0.02123 0.02131 0.02144 Eigenvalues --- 0.02166 0.02166 0.02184 0.02197 0.02200 Eigenvalues --- 0.02228 0.02292 0.02313 0.02379 0.02425 Eigenvalues --- 0.02464 0.02503 0.02555 0.03515 0.05232 Eigenvalues --- 0.05524 0.05537 0.06239 0.06604 0.07748 Eigenvalues --- 0.07875 0.08440 0.09224 0.12075 0.12899 Eigenvalues --- 0.15772 0.15868 0.15916 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16011 0.16073 0.16114 Eigenvalues --- 0.16251 0.17249 0.20810 0.22038 0.22503 Eigenvalues --- 0.22931 0.23114 0.23358 0.23632 0.23722 Eigenvalues --- 0.23990 0.24047 0.24870 0.24942 0.24988 Eigenvalues --- 0.25064 0.25106 0.25593 0.25895 0.26731 Eigenvalues --- 0.27344 0.28938 0.31221 0.33205 0.34263 Eigenvalues --- 0.34405 0.34895 0.34914 0.35244 0.35288 Eigenvalues --- 0.35307 0.35379 0.35405 0.35543 0.35730 Eigenvalues --- 0.35838 0.35898 0.36266 0.36532 0.39359 Eigenvalues --- 0.40605 0.41135 0.41571 0.42132 0.42349 Eigenvalues --- 0.43214 0.44140 0.44493 0.45361 0.45677 Eigenvalues --- 0.46432 0.46610 0.46704 0.47349 0.48281 Eigenvalues --- 0.48943 0.49839 0.51501 0.52220 0.53584 Eigenvalues --- 0.53909 0.54477 0.55730 0.56596 0.58103 Eigenvalues --- 0.60013 0.67522 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.68206787D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40679 -0.24009 -0.16670 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070198 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35914 0.00001 -0.00003 0.00002 -0.00001 3.35913 R2 3.18390 0.00001 0.00001 0.00002 0.00003 3.18393 R3 2.55128 -0.00000 0.00001 -0.00001 0.00001 2.55129 R4 2.59836 0.00003 -0.00002 0.00003 0.00001 2.59837 R5 1.82753 -0.00001 0.00003 -0.00001 0.00002 1.82754 R6 2.66622 0.00001 -0.00006 0.00000 -0.00005 2.66616 R7 2.56893 0.00000 -0.00001 -0.00000 -0.00001 2.56892 R8 2.49538 -0.00002 -0.00000 -0.00002 -0.00002 2.49535 R9 2.55402 -0.00001 -0.00000 -0.00001 -0.00001 2.55400 R10 2.49494 0.00000 0.00000 0.00000 0.00000 2.49494 R11 2.54411 0.00001 0.00001 0.00001 0.00002 2.54413 R12 2.71896 -0.00001 -0.00001 -0.00002 -0.00003 2.71894 R13 2.53717 -0.00001 0.00001 -0.00002 -0.00001 2.53716 R14 2.52756 -0.00000 -0.00001 -0.00000 -0.00001 2.52754 R15 2.19759 0.00000 -0.00000 0.00000 -0.00000 2.19759 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04018 -0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92880 -0.00001 0.00008 -0.00006 0.00001 2.92881 R19 2.05539 -0.00001 0.00001 -0.00001 0.00000 2.05539 R20 2.06446 -0.00000 0.00000 -0.00000 0.00000 2.06446 R21 2.94949 0.00002 0.00001 0.00007 0.00008 2.94957 R22 2.78957 0.00001 0.00001 0.00002 0.00002 2.78959 R23 2.64010 0.00001 -0.00000 0.00002 0.00001 2.64011 R24 2.63682 0.00000 -0.00003 -0.00001 -0.00004 2.63678 R25 2.62407 -0.00001 0.00000 -0.00001 -0.00001 2.62406 R26 2.04766 -0.00000 -0.00001 -0.00001 -0.00001 2.04765 R27 2.64185 0.00001 -0.00002 0.00002 -0.00001 2.64184 R28 2.61641 -0.00000 -0.00000 -0.00001 -0.00001 2.61640 R29 2.06084 -0.00000 -0.00000 -0.00001 -0.00001 2.06084 R30 2.58782 -0.00001 0.00002 -0.00001 0.00001 2.58783 R31 2.61052 0.00000 -0.00000 0.00001 0.00001 2.61053 R32 2.04982 -0.00000 -0.00000 -0.00000 -0.00001 2.04981 R33 2.65562 -0.00001 0.00001 -0.00002 -0.00001 2.65562 R34 2.04529 -0.00000 -0.00001 -0.00000 -0.00001 2.04529 R35 2.77635 0.00001 0.00001 0.00001 0.00001 2.77636 R36 2.64931 0.00000 0.00001 -0.00000 0.00001 2.64931 R37 2.65100 0.00000 0.00000 0.00000 0.00001 2.65101 R38 2.62066 -0.00000 -0.00001 -0.00000 -0.00001 2.62065 R39 2.05024 -0.00000 0.00000 -0.00000 0.00000 2.05024 R40 2.64903 0.00000 -0.00000 0.00001 0.00001 2.64903 R41 2.05007 -0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.65062 0.00000 -0.00001 0.00000 -0.00000 2.65061 R43 2.70199 -0.00001 0.00001 -0.00001 -0.00000 2.70199 R44 2.61859 -0.00000 -0.00000 -0.00001 -0.00001 2.61859 R45 2.05039 -0.00000 0.00000 -0.00000 0.00000 2.05039 R46 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 A1 1.55091 -0.00001 0.00001 -0.00001 -0.00000 1.55091 A2 1.90239 0.00000 -0.00004 0.00003 -0.00002 1.90238 A3 1.78720 -0.00000 0.00000 -0.00000 0.00000 1.78720 A4 1.78472 -0.00001 0.00000 -0.00002 -0.00002 1.78470 A5 1.91688 0.00001 -0.00000 0.00002 0.00002 1.91690 A6 2.11022 -0.00001 0.00001 -0.00002 -0.00001 2.11021 A7 2.24813 0.00000 -0.00001 0.00001 0.00000 2.24813 A8 1.95532 0.00000 0.00001 -0.00001 0.00000 1.95532 A9 2.01100 0.00001 0.00000 0.00001 0.00001 2.01101 A10 2.15091 -0.00000 -0.00000 0.00001 0.00001 2.15092 A11 2.12123 -0.00001 0.00000 -0.00002 -0.00002 2.12121 A12 1.92486 0.00000 -0.00000 -0.00001 -0.00001 1.92485 A13 2.21975 -0.00000 -0.00002 -0.00000 -0.00002 2.21973 A14 2.13857 0.00000 0.00002 0.00001 0.00003 2.13860 A15 1.92972 -0.00001 0.00003 -0.00003 -0.00001 1.92971 A16 1.88089 0.00000 0.00002 0.00000 0.00002 1.88092 A17 1.91708 0.00001 -0.00002 0.00001 -0.00001 1.91708 A18 1.92886 0.00000 -0.00006 0.00002 -0.00004 1.92882 A19 1.88993 -0.00000 0.00001 -0.00002 -0.00001 1.88992 A20 1.91756 0.00000 0.00002 0.00002 0.00004 1.91760 A21 1.82821 -0.00001 0.00002 -0.00003 -0.00001 1.82821 A22 1.95553 0.00001 -0.00005 0.00005 -0.00000 1.95553 A23 1.95952 -0.00000 0.00001 0.00002 0.00004 1.95956 A24 1.90598 0.00001 -0.00010 0.00003 -0.00007 1.90591 A25 1.94026 0.00001 -0.00015 0.00010 -0.00005 1.94021 A26 1.87472 -0.00001 0.00026 -0.00018 0.00008 1.87480 A27 2.08510 -0.00001 -0.00007 0.00002 -0.00005 2.08504 A28 2.12688 0.00001 0.00002 -0.00002 0.00001 2.12688 A29 2.06649 -0.00001 0.00005 -0.00001 0.00004 2.06653 A30 2.07287 0.00000 -0.00003 0.00000 -0.00003 2.07285 A31 2.13368 -0.00000 -0.00004 0.00000 -0.00004 2.13364 A32 2.07494 0.00000 0.00007 -0.00001 0.00006 2.07500 A33 2.06565 0.00000 0.00000 0.00001 0.00002 2.06567 A34 2.09067 -0.00000 -0.00003 -0.00001 -0.00004 2.09064 A35 2.12602 -0.00000 0.00003 -0.00000 0.00002 2.12604 A36 2.07571 -0.00000 -0.00002 -0.00000 -0.00002 2.07569 A37 2.06296 -0.00000 0.00004 -0.00001 0.00003 2.06299 A38 2.14363 0.00000 -0.00002 0.00001 -0.00000 2.14363 A39 2.08032 0.00000 0.00003 0.00000 0.00003 2.08035 A40 2.04956 0.00001 0.00004 -0.00001 0.00003 2.04959 A41 2.09137 -0.00001 0.00001 -0.00001 -0.00000 2.09137 A42 2.14113 0.00000 -0.00004 0.00001 -0.00003 2.14110 A43 2.22138 -0.00002 -0.00004 -0.00003 -0.00007 2.22132 A44 2.04759 0.00000 0.00004 -0.00001 0.00002 2.04762 A45 2.01418 0.00001 -0.00000 0.00004 0.00004 2.01423 A46 1.96825 0.00000 -0.00001 0.00001 0.00000 1.96825 A47 2.19511 -0.00001 0.00000 -0.00003 -0.00003 2.19508 A48 2.11835 0.00001 0.00001 0.00002 0.00003 2.11838 A49 1.95140 -0.00000 -0.00001 -0.00000 -0.00001 1.95139 A50 2.10191 -0.00000 -0.00002 -0.00000 -0.00002 2.10189 A51 2.22976 0.00000 0.00003 0.00000 0.00003 2.22979 A52 1.99882 0.00000 -0.00000 0.00001 0.00001 1.99882 A53 2.09891 -0.00000 -0.00001 -0.00001 -0.00001 2.09890 A54 2.18537 -0.00000 0.00001 -0.00001 0.00001 2.18537 A55 2.12084 0.00001 0.00001 0.00002 0.00003 2.12087 A56 2.07911 -0.00000 0.00000 -0.00001 -0.00001 2.07911 A57 2.08323 -0.00000 -0.00002 -0.00000 -0.00002 2.08320 A58 2.10368 0.00000 0.00001 0.00000 0.00001 2.10370 A59 2.10790 0.00000 0.00001 0.00000 0.00001 2.10791 A60 2.07154 -0.00000 -0.00002 -0.00000 -0.00002 2.07151 A61 2.08765 0.00000 0.00001 0.00000 0.00001 2.08765 A62 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A63 2.09407 -0.00000 -0.00001 -0.00000 -0.00001 2.09406 A64 2.10029 -0.00000 -0.00001 -0.00001 -0.00002 2.10027 A65 2.09077 0.00000 0.00001 0.00000 0.00001 2.09078 A66 2.09212 0.00000 0.00001 0.00000 0.00001 2.09213 A67 2.08682 0.00000 0.00001 0.00000 0.00001 2.08683 A68 2.09358 -0.00000 -0.00000 -0.00000 -0.00001 2.09357 A69 2.10278 -0.00000 -0.00000 0.00000 -0.00000 2.10278 A70 2.10470 0.00000 0.00000 0.00000 0.00001 2.10470 A71 2.07924 -0.00000 -0.00000 -0.00001 -0.00001 2.07922 A72 2.09925 0.00000 0.00000 0.00001 0.00001 2.09925 A73 3.14171 0.00000 -0.00000 0.00001 0.00000 3.14171 A74 3.14154 -0.00001 -0.00004 0.00003 -0.00001 3.14154 D1 -0.00809 -0.00000 -0.00003 0.00005 0.00002 -0.00808 D2 3.07555 0.00000 -0.00006 0.00001 -0.00005 3.07551 D3 0.00110 -0.00000 0.00002 -0.00004 -0.00002 0.00108 D4 3.12734 0.00000 0.00011 0.00000 0.00011 3.12745 D5 -2.88221 -0.00000 -0.00068 -0.00021 -0.00089 -2.88310 D6 -0.81807 0.00000 -0.00081 -0.00016 -0.00097 -0.81904 D7 1.29343 -0.00001 -0.00051 -0.00034 -0.00085 1.29259 D8 0.00368 -0.00002 0.00009 -0.00035 -0.00026 0.00343 D9 3.13578 0.00000 -0.00000 0.00000 -0.00000 3.13578 D10 -0.01103 0.00001 -0.00006 0.00023 0.00017 -0.01087 D11 3.13033 0.00001 -0.00002 0.00007 0.00005 3.13038 D12 -0.01167 -0.00001 0.00004 -0.00015 -0.00011 -0.01178 D13 -3.02946 -0.00001 0.00010 -0.00026 -0.00016 -3.02962 D14 0.00492 0.00002 -0.00008 0.00031 0.00023 0.00515 D15 -3.12735 -0.00000 0.00001 -0.00003 -0.00002 -3.12737 D16 0.01506 -0.00000 0.00002 -0.00006 -0.00004 0.01502 D17 -3.12632 0.00000 -0.00002 0.00009 0.00007 -3.12625 D18 3.02026 -0.00000 -0.00005 0.00006 0.00001 3.02028 D19 -0.12111 0.00001 -0.00009 0.00021 0.00012 -0.12099 D20 1.75434 0.00000 -0.00012 0.00006 -0.00006 1.75428 D21 -0.35546 0.00000 -0.00007 0.00005 -0.00002 -0.35548 D22 -2.44411 -0.00000 -0.00010 0.00002 -0.00008 -2.44419 D23 -1.23763 -0.00000 -0.00004 -0.00008 -0.00012 -1.23775 D24 2.93576 0.00000 0.00000 -0.00008 -0.00008 2.93568 D25 0.84711 -0.00000 -0.00002 -0.00012 -0.00014 0.84697 D26 0.01308 0.00000 0.00003 -0.00004 -0.00001 0.01307 D27 -3.07345 0.00000 0.00005 -0.00000 0.00005 -3.07340 D28 -0.01246 -0.00000 -0.00001 0.00001 0.00000 -0.01246 D29 -3.14057 -0.00000 -0.00008 0.00001 -0.00007 -3.14064 D30 1.20762 0.00000 -0.00012 0.00004 -0.00008 1.20754 D31 -0.88987 -0.00000 -0.00002 -0.00002 -0.00004 -0.88991 D32 -2.95531 0.00000 -0.00018 0.00011 -0.00007 -2.95538 D33 -2.99454 0.00000 -0.00011 0.00003 -0.00008 -2.99462 D34 1.19116 -0.00000 -0.00001 -0.00003 -0.00004 1.19112 D35 -0.87428 0.00000 -0.00017 0.00010 -0.00007 -0.87435 D36 -0.89343 0.00000 -0.00012 0.00006 -0.00006 -0.89350 D37 -2.99092 -0.00000 -0.00002 -0.00001 -0.00002 -2.99094 D38 1.22683 0.00000 -0.00018 0.00013 -0.00005 1.22678 D39 -0.08534 0.00000 -0.00024 0.00018 -0.00006 -0.08540 D40 -3.12100 0.00000 -0.00019 0.00024 0.00005 -3.12095 D41 1.93205 -0.00001 -0.00030 0.00019 -0.00011 1.93193 D42 -1.10361 -0.00000 -0.00026 0.00026 -0.00000 -1.10361 D43 -2.24515 0.00001 -0.00039 0.00023 -0.00016 -2.24531 D44 1.00238 0.00001 -0.00035 0.00030 -0.00005 1.00233 D45 0.14371 -0.00000 0.00061 -0.00025 0.00037 0.14408 D46 -3.00566 -0.00000 0.00040 -0.00011 0.00029 -3.00536 D47 -1.89791 0.00000 0.00068 -0.00029 0.00038 -1.89752 D48 1.23591 0.00000 0.00046 -0.00015 0.00031 1.23622 D49 2.30109 -0.00001 0.00073 -0.00029 0.00044 2.30153 D50 -0.84829 -0.00000 0.00052 -0.00014 0.00037 -0.84791 D51 -3.06564 0.00000 0.00007 0.00006 0.00013 -3.06551 D52 0.01276 -0.00000 0.00007 -0.00000 0.00007 0.01282 D53 -0.02632 0.00000 0.00002 -0.00001 0.00002 -0.02630 D54 3.05207 -0.00000 0.00002 -0.00007 -0.00004 3.05203 D55 0.01890 0.00000 -0.00014 0.00001 -0.00013 0.01877 D56 3.10939 -0.00000 -0.00013 -0.00014 -0.00026 3.10913 D57 -3.01785 0.00000 -0.00008 0.00007 -0.00001 -3.01786 D58 0.07265 -0.00000 -0.00007 -0.00007 -0.00015 0.07250 D59 3.13643 0.00000 0.00002 0.00001 0.00003 3.13646 D60 -0.04938 0.00000 0.00007 0.00004 0.00011 -0.04928 D61 0.05587 0.00000 0.00002 0.00007 0.00009 0.05597 D62 -3.12994 0.00000 0.00007 0.00010 0.00017 -3.12977 D63 -3.10509 -0.00000 -0.00007 0.00003 -0.00003 -3.10512 D64 0.08051 -0.00000 -0.00012 0.00001 -0.00011 0.08040 D65 0.08134 -0.00000 -0.00012 0.00000 -0.00011 0.08123 D66 -3.01624 -0.00000 -0.00017 -0.00002 -0.00019 -3.01644 D67 -0.03554 -0.00000 0.00007 -0.00008 -0.00001 -0.03555 D68 3.05990 -0.00000 0.00013 -0.00006 0.00008 3.05998 D69 3.04819 -0.00000 0.00004 -0.00003 0.00001 3.04820 D70 -0.04112 0.00000 0.00002 0.00012 0.00014 -0.04098 D71 0.06318 0.00000 -0.00024 0.00023 -0.00001 0.06317 D72 -3.14100 0.00000 -0.00027 0.00019 -0.00008 -3.14108 D73 -3.07076 0.00000 -0.00003 0.00009 0.00006 -3.07070 D74 0.00825 0.00000 -0.00006 0.00005 -0.00001 0.00824 D75 0.00619 0.00000 -0.00001 0.00002 0.00001 0.00620 D76 3.13352 0.00000 0.00006 0.00002 0.00009 3.13361 D77 -3.11867 -0.00000 -0.00011 -0.00002 -0.00012 -3.11879 D78 0.00867 -0.00000 -0.00003 -0.00002 -0.00005 0.00862 D79 -2.98334 -0.00001 -0.00094 -0.00026 -0.00120 -2.98454 D80 0.15541 -0.00001 -0.00094 -0.00025 -0.00119 0.15421 D81 0.17327 -0.00001 -0.00102 -0.00026 -0.00128 0.17200 D82 -2.97117 -0.00001 -0.00102 -0.00024 -0.00127 -2.97244 D83 -3.13995 -0.00000 -0.00003 0.00001 -0.00002 -3.13998 D84 0.01429 -0.00000 -0.00010 -0.00001 -0.00011 0.01418 D85 0.00450 -0.00000 -0.00003 -0.00000 -0.00003 0.00446 D86 -3.12445 -0.00000 -0.00009 -0.00002 -0.00012 -3.12456 D87 3.14006 0.00000 0.00003 -0.00001 0.00003 3.14008 D88 0.00075 -0.00000 0.00001 -0.00001 -0.00000 0.00075 D89 -0.00432 0.00000 0.00003 0.00000 0.00003 -0.00429 D90 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D91 -0.00161 -0.00000 0.00001 -0.00000 0.00000 -0.00160 D92 -3.13900 -0.00000 -0.00001 -0.00001 -0.00002 -3.13902 D93 3.12759 0.00000 0.00007 0.00002 0.00009 3.12768 D94 -0.00980 0.00000 0.00005 0.00001 0.00007 -0.00973 D95 -0.00150 0.00000 0.00002 0.00000 0.00002 -0.00148 D96 -3.14124 0.00000 0.00002 -0.00001 0.00001 -3.14122 D97 3.13590 0.00000 0.00004 0.00001 0.00004 3.13595 D98 -0.00383 0.00000 0.00004 -0.00000 0.00004 -0.00379 D99 0.00168 -0.00000 -0.00002 -0.00000 -0.00002 0.00166 D100 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D101 3.14141 -0.00000 -0.00002 0.00001 -0.00001 3.14140 D102 -0.00195 0.00000 -0.00000 0.00001 0.00001 -0.00194 D103 0.00126 0.00000 -0.00001 -0.00000 -0.00001 0.00125 D104 3.14054 0.00000 0.00002 0.00000 0.00002 3.14057 D105 -3.13856 -0.00000 -0.00002 -0.00000 -0.00003 -3.13858 D106 0.00073 -0.00000 0.00001 -0.00000 0.00000 0.00073 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003494 0.000006 NO RMS Displacement 0.000702 0.000004 NO Predicted change in Energy=-3.289112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173892 5.335894 7.760221 2 9 0 -0.066871 7.411361 1.238565 3 9 0 2.957329 10.138014 4.858773 4 8 0 2.662701 5.908921 5.074546 5 1 0 1.713572 5.734793 5.010481 6 7 0 4.855929 6.187034 1.575655 7 7 0 4.826350 8.203647 2.601890 8 7 0 4.673107 7.207816 3.502694 9 7 0 1.854200 7.717294 8.778393 10 7 0 -0.039377 9.147484 15.997169 11 6 0 4.935153 7.539695 1.465919 12 6 0 4.682135 6.017560 2.873634 13 6 0 4.379269 7.496993 4.881163 14 6 0 2.868868 7.301486 5.168445 15 6 0 2.038346 8.089489 4.107539 16 6 0 1.299358 7.386448 3.152825 17 6 0 0.639849 8.099448 2.160419 18 6 0 0.649007 9.497027 2.127264 19 6 0 1.414613 10.183917 3.054075 20 6 0 2.107098 9.479138 4.002267 21 6 0 2.505921 7.832524 6.497127 22 6 0 2.166320 7.108175 7.623339 23 6 0 1.765233 5.493412 9.387167 24 6 0 1.637986 6.840866 9.765350 25 6 0 1.281894 7.313315 11.110155 26 6 0 1.231413 6.438729 12.204701 27 6 0 0.890948 6.906385 13.465082 28 6 0 0.597243 8.265396 13.643668 29 6 0 0.648235 9.150053 12.556382 30 6 0 0.989393 8.671956 11.301315 31 6 0 0.246200 8.751779 14.941597 32 1 0 5.085215 8.050290 0.524411 33 1 0 4.560275 5.082279 3.398963 34 1 0 1.270439 6.303585 3.126523 35 1 0 0.016388 9.999293 1.394587 36 1 0 2.508184 8.910240 6.620116 37 1 0 1.618946 4.615552 10.003100 38 1 0 1.468591 5.386702 12.086053 39 1 0 0.854846 6.228228 14.311072 40 1 0 0.419629 10.200722 12.701662 41 1 0 1.031429 9.345645 10.452318 42 1 0 4.673968 8.525954 5.074580 43 1 0 4.941775 6.821462 5.529794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.201430 0.000000 3 F 5.665027 5.448517 0.000000 4 O 2.789291 4.941927 4.244832 0.000000 5 H 2.816396 4.495355 4.578025 0.967094 0.000000 6 N 6.794602 5.083952 5.476659 4.138820 4.677282 7 N 6.470543 5.141011 3.511202 4.007639 4.646068 8 N 5.279840 5.256910 3.656351 2.863491 3.633465 9 N 2.609587 7.786728 4.737109 4.200283 4.259959 10 N 9.342060 14.860393 11.576927 11.708681 11.637293 11 C 7.218001 5.008833 4.708982 4.565704 5.118611 12 C 5.534861 5.212408 4.888136 2.988968 3.668575 13 C 4.221730 5.748393 2.999568 2.346481 3.198126 14 C 3.326236 4.906587 2.854753 1.410872 1.952996 15 C 4.576325 3.622542 2.367559 2.465725 2.542711 16 C 5.118368 2.351934 3.637341 2.781152 2.520005 17 C 6.430264 1.350086 4.099705 4.169229 3.855817 18 C 7.167323 2.377451 3.633230 5.061219 4.858050 19 C 6.799091 3.630143 2.374661 4.890360 4.869457 20 C 5.594028 4.079203 1.374996 3.768942 3.897625 21 C 2.817589 5.869337 2.864133 2.397617 2.690430 22 C 1.777575 6.770850 4.177133 2.860236 2.986333 23 C 1.684864 8.569414 6.595435 4.424567 4.383641 24 C 2.563723 8.714246 6.056926 4.891033 4.882406 25 C 3.990979 9.963789 7.061571 6.348821 6.315386 26 C 4.675245 11.085473 8.403937 7.291667 7.244640 27 C 6.054570 12.274370 9.422415 8.633374 8.574941 28 C 6.758901 12.452189 9.287146 9.124086 9.065432 29 C 6.314950 11.472899 8.096985 8.398862 8.351022 30 C 5.007164 10.196261 6.894088 7.014769 6.980398 31 C 8.182690 13.771994 10.532578 10.548934 10.482483 32 H 8.258371 5.240443 5.260531 5.581914 6.070777 33 H 4.977923 5.612703 5.500995 2.663025 3.335639 34 H 4.819109 2.565142 4.533116 2.426715 2.017223 35 H 8.180673 2.593967 4.546313 6.105425 5.843037 36 H 3.766635 6.151312 2.193511 3.379434 3.647711 37 H 2.420199 9.352840 7.665048 5.201238 5.117411 38 H 4.383246 11.141135 8.776382 7.131609 7.088364 39 H 6.741645 13.158260 10.442835 9.417203 9.353174 40 H 7.152750 11.807618 8.243468 9.034591 8.987385 41 H 4.962934 9.478447 5.968641 6.587302 6.566366 42 H 4.862050 6.199426 2.364775 3.300615 4.069231 43 H 3.852647 6.621871 3.922730 2.496830 3.445553 6 7 8 9 10 6 N 0.000000 7 N 2.262910 0.000000 8 N 2.188355 1.351521 0.000000 9 N 7.951824 6.871638 6.003233 0.000000 10 N 15.514778 14.282844 13.493766 7.598802 0.000000 11 C 1.359415 1.320265 2.080207 7.937008 15.443061 12 C 1.320483 2.207627 1.346294 6.764059 14.293924 13 C 3.587420 2.427824 1.438799 4.648969 12.075352 14 C 4.254239 3.351542 2.457393 3.772821 11.363400 15 C 4.238932 3.170643 2.843440 4.689277 12.116088 16 C 4.071272 3.662106 3.396542 5.662538 13.033443 17 C 4.666327 4.211003 4.343256 6.739308 13.892997 18 C 5.381312 4.398670 4.829666 6.989811 13.891375 19 C 5.477541 3.970629 4.435788 6.248622 13.065678 20 C 4.927724 3.313950 3.463073 5.097003 12.189956 21 C 5.696583 4.549175 3.748811 2.375330 9.922623 22 C 6.682587 5.787121 4.824274 1.342608 8.896343 23 C 8.429308 7.921855 6.783947 2.307416 7.765371 24 C 8.823478 7.958517 6.969037 1.337519 6.853437 25 C 10.244458 9.259937 8.329761 2.434717 5.384499 26 C 11.232858 10.404446 9.389446 3.709741 4.830639 27 C 12.553765 11.626660 10.660430 4.852884 3.507064 28 C 12.965065 11.824128 10.980460 5.054824 2.592746 29 C 12.126852 10.837169 10.096591 4.216675 3.508822 30 C 10.757016 9.519535 8.748254 2.832738 4.830687 31 C 14.369270 13.173708 12.362436 6.452976 1.162914 32 H 2.151606 2.099154 3.122461 8.870094 16.336202 33 H 2.152289 3.232501 2.131056 6.573007 14.014188 34 H 3.908263 4.065708 3.540803 5.855168 13.246014 35 H 6.163381 5.274245 5.824215 7.943908 14.627511 36 H 6.194703 4.692474 4.159742 2.551270 9.719849 37 H 9.163484 8.828351 7.635641 3.343061 7.695278 38 H 11.071723 10.447922 9.341276 4.064599 5.631543 39 H 13.349202 12.521184 11.504770 5.816060 3.487781 40 H 12.632438 11.198790 10.567430 4.859779 3.490037 41 H 10.168518 8.794021 8.131999 2.475985 5.650776 42 H 4.212616 2.498259 2.051418 4.724750 11.912383 43 H 4.005632 3.239812 2.081007 4.570452 11.823205 11 12 13 14 15 11 C 0.000000 12 C 2.088677 0.000000 13 C 3.460451 2.512095 0.000000 14 C 4.246760 3.194145 1.549859 0.000000 15 C 3.958778 3.578412 2.535639 1.560845 0.000000 16 C 4.011002 3.659916 3.533443 2.556033 1.397086 17 C 4.386946 4.602500 4.663546 3.827987 2.397325 18 C 4.758106 5.378650 5.049648 4.358551 2.798734 19 C 4.680636 5.297904 4.398522 3.859252 2.425996 20 C 4.265254 4.459501 3.140719 2.585040 1.395325 21 C 5.594638 4.599968 2.496668 1.476187 2.448426 22 C 6.765091 5.484383 3.545116 2.560751 3.652424 23 C 8.773929 7.156057 5.581360 4.720673 5.889710 24 C 8.957691 7.578946 5.639185 4.781086 5.807769 25 C 10.315466 9.004493 6.959009 6.150004 7.085993 26 C 11.412768 9.957595 8.041339 7.275611 8.303023 27 C 12.678193 11.284586 9.284442 8.538294 9.501572 28 C 12.947651 11.735959 9.574740 8.827163 9.646008 29 C 11.998720 10.947167 8.692652 7.932845 8.627871 30 C 10.657676 9.576428 7.354600 6.559170 7.293147 31 C 14.319543 13.144930 10.948473 10.222340 11.001237 32 H 1.081510 3.132620 4.448121 5.199995 4.703589 33 H 3.148982 1.079617 2.839106 3.304059 3.988173 34 H 4.209003 3.432992 3.764015 2.778530 2.177505 35 H 5.499906 6.309594 6.119840 5.445806 3.885328 36 H 5.859549 5.208626 2.919278 2.196709 2.684664 37 H 9.614120 7.885306 6.492790 5.670136 6.855785 38 H 11.377156 9.777193 8.052068 7.313035 8.443125 39 H 13.541299 12.062649 10.146649 9.423152 10.439207 40 H 12.398103 11.500346 9.173282 8.435266 8.996472 41 H 9.962724 9.046560 6.757463 5.956012 6.545841 42 H 3.750114 3.337105 1.087667 2.183235 2.841157 43 H 4.126861 2.787267 1.092464 2.158226 3.472838 16 17 18 19 20 16 C 0.000000 17 C 1.388593 0.000000 18 C 2.435010 1.398003 0.000000 19 C 2.801583 2.396642 1.384539 0.000000 20 C 2.398613 2.729243 2.375286 1.369422 0.000000 21 C 3.583174 4.728690 5.031342 4.309827 3.015746 22 C 4.562297 5.758144 6.181884 5.559084 4.328641 23 C 6.532048 7.764264 8.365470 7.888714 6.708206 24 C 6.643630 7.772727 8.147001 7.501139 6.355602 25 C 7.957686 9.007108 9.266147 8.553268 7.476217 26 C 9.101608 10.197820 10.547376 9.889083 8.791521 27 C 10.331501 11.370218 11.632544 10.927282 9.881445 28 C 10.550986 11.484526 11.582191 10.792974 9.834096 29 C 9.589638 10.448918 10.434888 9.589058 8.683862 30 C 8.255090 9.165475 9.217365 8.395463 7.428116 31 C 11.914211 12.803866 12.842304 12.030352 11.120293 32 H 4.656389 4.737111 4.933774 4.942154 4.796485 33 H 4.000420 5.099710 6.033675 6.003403 5.070939 34 H 1.083568 2.134508 3.403347 3.883685 3.398685 35 H 3.400642 2.141171 1.090547 2.177848 3.382547 36 H 3.975589 4.902749 4.897609 3.941421 2.708809 37 H 7.396369 8.637350 9.316565 8.907154 7.739687 38 H 9.155883 10.322984 10.804812 10.227062 9.083134 39 H 11.227001 12.295773 12.616362 11.944906 10.881544 40 H 9.993716 10.750891 10.600269 9.698774 8.890878 41 H 7.562595 8.394160 8.335207 7.455435 6.540492 42 H 4.047173 4.994833 5.082319 4.177879 2.940618 43 H 4.385931 5.611818 6.096205 5.465909 4.175161 21 22 23 24 25 21 C 0.000000 22 C 1.381435 0.000000 23 C 3.791094 2.424751 0.000000 24 C 3.523915 2.222342 1.405292 0.000000 25 C 4.800817 3.603079 2.552323 1.469187 0.000000 26 C 6.011941 4.723462 3.019452 2.505484 1.401956 27 C 7.212369 5.982747 4.403437 3.774967 2.421593 28 C 7.409687 6.328153 5.212091 4.260725 2.791754 29 C 6.473133 5.550564 4.966149 3.755238 2.422128 30 C 5.107321 4.166303 3.790651 2.476440 1.402856 31 C 8.789791 7.742428 6.616351 5.690535 4.221585 32 H 6.509494 7.733195 9.803486 9.936853 11.272371 33 H 4.624158 5.261238 6.621168 7.222415 8.671089 34 H 3.901928 4.655246 6.332208 6.670666 8.047240 35 H 6.076889 7.195701 9.340383 9.092575 10.159146 36 H 1.084713 2.090637 4.459064 3.864201 4.920814 37 H 4.840194 3.489420 1.082318 2.238060 2.935490 38 H 6.188230 4.833851 2.717236 2.743893 2.167734 39 H 8.146014 6.871684 5.060988 4.653194 3.406707 40 H 6.961123 6.197108 5.912301 4.625468 3.407861 41 H 4.484105 3.781187 4.063584 2.667162 2.150779 42 H 2.684197 3.846371 6.021250 5.836097 7.028857 43 H 2.809157 3.488306 5.170440 5.371716 6.691567 26 27 28 29 30 26 C 0.000000 27 C 1.386787 0.000000 28 C 2.410292 1.401808 0.000000 29 C 2.795542 2.432837 1.402644 0.000000 30 C 2.421154 2.794427 2.409500 1.385698 0.000000 31 C 3.716374 2.449750 1.429832 2.451429 3.716229 32 H 12.404761 13.651423 13.867337 12.871076 11.545730 33 H 9.511167 10.868214 11.436425 10.756819 9.385316 34 H 9.079268 10.363068 10.719712 9.869739 8.515597 35 H 11.446068 12.491108 12.384820 11.211873 10.042501 36 H 6.239079 7.313306 7.307380 6.225446 4.927183 37 H 2.884650 4.214643 5.255375 5.293697 4.305359 38 H 1.084939 2.131860 3.387077 3.880336 3.411501 39 H 2.150095 1.084849 2.159129 3.414482 3.879245 40 H 3.880536 3.414325 2.159724 1.085022 2.150053 41 H 3.400148 3.878979 3.397083 2.147599 1.084629 42 H 8.188182 9.345308 9.492989 8.519002 7.236687 43 H 7.646415 8.909837 9.316375 8.557439 7.235752 31 32 33 34 35 31 C 0.000000 32 H 15.223777 0.000000 33 H 12.857249 4.165057 0.000000 34 H 12.109446 4.937052 3.519778 0.000000 35 H 13.606270 5.499893 6.988666 4.269719 0.000000 36 H 8.624890 6.673696 5.407419 4.531209 5.890775 37 H 6.586467 10.661050 7.244576 7.089304 10.279074 38 H 4.579532 12.403476 9.225872 9.008502 11.734237 39 H 2.671389 14.535747 11.580912 11.192521 13.481822 40 H 2.673354 13.216561 11.396650 10.372794 11.316056 41 H 4.595964 10.801595 8.965426 7.935901 9.137836 42 H 10.817308 4.593410 3.831386 4.507534 6.116055 43 H 10.693763 5.156011 2.776822 4.418441 7.173422 36 37 38 39 40 36 H 0.000000 37 H 5.538923 0.000000 38 H 6.585783 2.226201 0.000000 39 H 8.311288 4.662960 2.456737 0.000000 40 H 6.558400 6.317811 4.965288 4.308169 0.000000 41 H 4.129910 4.787563 4.305048 4.963814 2.482943 42 H 2.688304 6.993906 8.324068 10.255633 8.892505 43 H 3.387352 5.993137 7.556856 9.703903 9.127151 41 42 43 41 H 0.000000 42 H 6.546759 0.000000 43 H 6.774477 1.784442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401412 0.0577996 0.0549465 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2306309093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1858468505 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.000879 -0.000422 0.000159 Rot= 1.000000 0.000006 -0.000003 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2651 2444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3156 1083. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026700 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 -0.000000475 -0.000017605 0.000000597 2 9 0.000000013 0.000001257 0.000003258 3 9 0.000014155 0.000018128 0.000015762 4 8 -0.000013570 -0.000018120 -0.000004895 5 1 0.000011998 -0.000000008 -0.000002836 6 7 0.000001696 -0.000004448 0.000004538 7 7 -0.000001078 0.000000575 0.000002777 8 7 -0.000011456 -0.000000069 -0.000001401 9 7 -0.000004138 -0.000004345 -0.000014217 10 7 -0.000003847 0.000001246 0.000006169 11 6 0.000002636 -0.000001154 0.000000466 12 6 0.000003726 0.000001229 -0.000012176 13 6 0.000000075 -0.000004598 0.000001023 14 6 0.000036694 0.000020344 -0.000006527 15 6 -0.000004254 -0.000006497 0.000014197 16 6 -0.000003865 0.000010721 -0.000001961 17 6 0.000000035 -0.000019944 -0.000008273 18 6 0.000002194 0.000019139 0.000004331 19 6 0.000012996 -0.000004581 0.000012999 20 6 -0.000031025 -0.000004394 -0.000034109 21 6 -0.000013040 0.000009530 0.000004366 22 6 -0.000004133 0.000019085 0.000009068 23 6 0.000005648 0.000008360 0.000003526 24 6 -0.000002496 -0.000008607 0.000000184 25 6 0.000000915 -0.000004868 0.000004126 26 6 -0.000001786 -0.000001589 -0.000002555 27 6 0.000000302 -0.000005192 0.000003220 28 6 -0.000004688 0.000002959 0.000008795 29 6 -0.000000199 0.000002626 -0.000004780 30 6 0.000003388 0.000004255 0.000004523 31 6 0.000008570 -0.000005317 -0.000012246 32 1 -0.000000861 0.000000736 0.000001821 33 1 -0.000002194 0.000003596 0.000000057 34 1 -0.000000273 0.000000394 0.000003017 35 1 -0.000000834 -0.000003708 0.000001163 36 1 0.000002890 -0.000002567 -0.000002785 37 1 0.000000476 0.000000342 -0.000001126 38 1 -0.000003016 0.000001563 0.000001945 39 1 -0.000000127 0.000000366 -0.000001811 40 1 0.000000930 -0.000001736 -0.000000144 41 1 -0.000000041 -0.000001348 0.000000676 42 1 0.000001646 -0.000006496 -0.000002048 43 1 -0.000003583 0.000000739 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036694 RMS 0.000008649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026891 RMS 0.000004884 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= -3.77D-08 DEPred=-3.29D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.18D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00517 0.00652 0.01044 0.01251 Eigenvalues --- 0.01375 0.01489 0.01570 0.01674 0.01793 Eigenvalues --- 0.01816 0.01844 0.01981 0.02021 0.02061 Eigenvalues --- 0.02064 0.02113 0.02123 0.02131 0.02164 Eigenvalues --- 0.02166 0.02170 0.02183 0.02197 0.02200 Eigenvalues --- 0.02239 0.02294 0.02339 0.02391 0.02455 Eigenvalues --- 0.02501 0.02502 0.02567 0.03503 0.05489 Eigenvalues --- 0.05524 0.05929 0.06366 0.06766 0.07582 Eigenvalues --- 0.07904 0.08440 0.09247 0.12086 0.12971 Eigenvalues --- 0.15742 0.15783 0.15941 0.16000 0.16002 Eigenvalues --- 0.16004 0.16009 0.16013 0.16080 0.16122 Eigenvalues --- 0.16276 0.16895 0.20285 0.22048 0.22575 Eigenvalues --- 0.22912 0.23072 0.23656 0.23759 0.23980 Eigenvalues --- 0.23990 0.24270 0.24872 0.24985 0.25049 Eigenvalues --- 0.25061 0.25108 0.25608 0.25894 0.26974 Eigenvalues --- 0.27211 0.28922 0.32243 0.33377 0.34325 Eigenvalues --- 0.34414 0.34904 0.35007 0.35250 0.35288 Eigenvalues --- 0.35307 0.35381 0.35432 0.35561 0.35731 Eigenvalues --- 0.35881 0.35980 0.36247 0.36817 0.39248 Eigenvalues --- 0.40550 0.41117 0.41583 0.42320 0.42593 Eigenvalues --- 0.43294 0.44459 0.44993 0.45380 0.45847 Eigenvalues --- 0.46440 0.46615 0.46843 0.47415 0.48227 Eigenvalues --- 0.48958 0.50013 0.51598 0.52204 0.53491 Eigenvalues --- 0.54041 0.54363 0.55824 0.56398 0.58912 Eigenvalues --- 0.60350 0.66902 1.26621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.23811345D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88778 -0.90030 0.01252 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066015 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35913 0.00002 -0.00001 0.00003 0.00003 3.35916 R2 3.18393 0.00000 0.00003 0.00000 0.00003 3.18396 R3 2.55129 -0.00000 0.00001 -0.00001 -0.00000 2.55129 R4 2.59837 0.00003 0.00001 0.00003 0.00004 2.59841 R5 1.82754 -0.00001 0.00001 -0.00001 0.00000 1.82755 R6 2.66616 0.00002 -0.00005 0.00003 -0.00001 2.66615 R7 2.56892 0.00000 -0.00001 -0.00000 -0.00001 2.56892 R8 2.49535 -0.00001 -0.00002 -0.00000 -0.00002 2.49533 R9 2.55400 -0.00000 -0.00001 -0.00000 -0.00002 2.55399 R10 2.49494 0.00000 0.00000 0.00000 0.00001 2.49494 R11 2.54413 0.00000 0.00001 0.00000 0.00001 2.54414 R12 2.71894 0.00000 -0.00003 0.00001 -0.00001 2.71892 R13 2.53716 -0.00001 -0.00001 -0.00001 -0.00002 2.53714 R14 2.52754 0.00001 -0.00001 0.00001 0.00000 2.52755 R15 2.19759 0.00001 -0.00000 0.00000 0.00000 2.19759 R16 2.04376 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92881 -0.00001 0.00001 -0.00002 -0.00001 2.92880 R19 2.05539 -0.00001 0.00000 -0.00001 -0.00001 2.05539 R20 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R21 2.94957 0.00000 0.00007 -0.00000 0.00006 2.94963 R22 2.78959 0.00001 0.00002 0.00002 0.00004 2.78963 R23 2.64011 -0.00000 0.00001 -0.00000 0.00001 2.64012 R24 2.63678 0.00001 -0.00003 0.00002 -0.00002 2.63676 R25 2.62406 -0.00001 -0.00000 -0.00001 -0.00001 2.62405 R26 2.04765 0.00000 -0.00001 0.00001 -0.00001 2.04764 R27 2.64184 0.00001 -0.00001 0.00002 0.00002 2.64186 R28 2.61640 0.00000 -0.00001 -0.00000 -0.00001 2.61639 R29 2.06084 -0.00000 -0.00000 -0.00000 -0.00001 2.06083 R30 2.58783 -0.00002 0.00001 -0.00002 -0.00001 2.58782 R31 2.61053 0.00001 0.00001 0.00001 0.00002 2.61055 R32 2.04981 -0.00000 -0.00001 -0.00000 -0.00001 2.04980 R33 2.65562 -0.00001 -0.00001 -0.00001 -0.00002 2.65560 R34 2.04529 -0.00000 -0.00001 -0.00000 -0.00001 2.04528 R35 2.77636 0.00001 0.00001 0.00001 0.00002 2.77638 R36 2.64931 0.00000 0.00000 0.00000 0.00001 2.64932 R37 2.65101 0.00000 0.00001 0.00001 0.00001 2.65103 R38 2.62065 0.00000 -0.00001 0.00000 -0.00001 2.62064 R39 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64903 0.00000 0.00000 0.00000 0.00001 2.64904 R41 2.05007 -0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.65061 0.00000 -0.00000 0.00000 0.00000 2.65061 R43 2.70199 -0.00001 -0.00000 -0.00001 -0.00001 2.70198 R44 2.61859 -0.00000 -0.00001 -0.00000 -0.00001 2.61858 R45 2.05039 -0.00000 0.00000 -0.00000 0.00000 2.05040 R46 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 A1 1.55091 -0.00000 -0.00000 -0.00001 -0.00001 1.55090 A2 1.90238 0.00000 -0.00001 0.00003 0.00002 1.90240 A3 1.78720 -0.00000 0.00000 -0.00001 -0.00001 1.78719 A4 1.78470 -0.00000 -0.00002 0.00001 -0.00001 1.78468 A5 1.91690 -0.00000 0.00001 -0.00001 0.00000 1.91690 A6 2.11021 -0.00000 -0.00001 0.00000 -0.00001 2.11020 A7 2.24813 0.00001 0.00000 0.00003 0.00003 2.24816 A8 1.95532 0.00000 0.00000 0.00001 0.00002 1.95534 A9 2.01101 0.00000 0.00001 0.00000 0.00002 2.01103 A10 2.15092 0.00000 0.00001 -0.00000 0.00000 2.15092 A11 2.12121 -0.00000 -0.00002 -0.00000 -0.00002 2.12119 A12 1.92485 0.00000 -0.00001 0.00002 0.00001 1.92486 A13 2.21973 0.00000 -0.00002 0.00000 -0.00002 2.21971 A14 2.13860 -0.00000 0.00003 -0.00002 0.00001 2.13861 A15 1.92971 0.00000 -0.00001 0.00001 0.00001 1.92972 A16 1.88092 -0.00000 0.00002 -0.00001 0.00001 1.88093 A17 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91707 A18 1.92882 0.00000 -0.00003 0.00003 -0.00000 1.92882 A19 1.88992 -0.00000 -0.00001 -0.00002 -0.00003 1.88989 A20 1.91760 -0.00000 0.00003 -0.00001 0.00002 1.91762 A21 1.82821 -0.00001 -0.00001 -0.00002 -0.00003 1.82818 A22 1.95553 -0.00000 0.00000 -0.00004 -0.00004 1.95549 A23 1.95956 0.00001 0.00003 0.00003 0.00006 1.95962 A24 1.90591 0.00001 -0.00006 0.00008 0.00002 1.90593 A25 1.94021 0.00001 -0.00004 0.00009 0.00005 1.94026 A26 1.87480 -0.00002 0.00007 -0.00012 -0.00006 1.87474 A27 2.08504 -0.00001 -0.00004 -0.00001 -0.00006 2.08499 A28 2.12688 0.00002 0.00000 0.00003 0.00004 2.12692 A29 2.06653 -0.00001 0.00003 -0.00002 0.00002 2.06655 A30 2.07285 0.00001 -0.00002 0.00001 -0.00001 2.07283 A31 2.13364 -0.00001 -0.00003 -0.00001 -0.00004 2.13360 A32 2.07500 -0.00000 0.00006 -0.00001 0.00005 2.07505 A33 2.06567 0.00000 0.00001 -0.00000 0.00001 2.06568 A34 2.09064 0.00000 -0.00003 0.00001 -0.00002 2.09061 A35 2.12604 -0.00001 0.00002 -0.00001 0.00001 2.12605 A36 2.07569 0.00000 -0.00002 0.00000 -0.00001 2.07567 A37 2.06299 -0.00000 0.00002 -0.00002 0.00000 2.06299 A38 2.14363 0.00000 -0.00000 0.00001 0.00001 2.14364 A39 2.08035 0.00000 0.00003 -0.00001 0.00002 2.08037 A40 2.04959 0.00001 0.00002 0.00001 0.00003 2.04961 A41 2.09137 -0.00001 -0.00000 -0.00002 -0.00002 2.09136 A42 2.14110 0.00000 -0.00003 0.00002 -0.00001 2.14109 A43 2.22132 0.00000 -0.00006 0.00004 -0.00002 2.22130 A44 2.04762 -0.00001 0.00002 -0.00004 -0.00001 2.04760 A45 2.01423 0.00000 0.00004 -0.00001 0.00003 2.01426 A46 1.96825 -0.00000 0.00000 -0.00001 -0.00001 1.96825 A47 2.19508 0.00000 -0.00003 0.00001 -0.00002 2.19506 A48 2.11838 0.00000 0.00002 -0.00000 0.00002 2.11840 A49 1.95139 0.00000 -0.00001 0.00001 -0.00000 1.95138 A50 2.10189 -0.00000 -0.00002 -0.00001 -0.00002 2.10187 A51 2.22979 -0.00000 0.00003 -0.00000 0.00003 2.22982 A52 1.99882 -0.00000 0.00001 -0.00001 0.00000 1.99883 A53 2.09890 0.00000 -0.00001 0.00000 -0.00001 2.09889 A54 2.18537 -0.00000 0.00001 0.00001 0.00001 2.18538 A55 2.12087 0.00000 0.00002 0.00001 0.00003 2.12091 A56 2.07911 -0.00000 -0.00001 -0.00001 -0.00001 2.07909 A57 2.08320 -0.00000 -0.00002 -0.00000 -0.00002 2.08318 A58 2.10370 0.00000 0.00001 -0.00000 0.00001 2.10371 A59 2.10791 0.00000 0.00001 0.00001 0.00002 2.10793 A60 2.07151 -0.00000 -0.00002 -0.00001 -0.00003 2.07148 A61 2.08765 -0.00000 0.00001 0.00000 0.00001 2.08766 A62 2.10146 -0.00000 0.00000 -0.00000 0.00000 2.10146 A63 2.09406 0.00000 -0.00001 0.00000 -0.00001 2.09406 A64 2.10027 -0.00000 -0.00002 0.00000 -0.00001 2.10026 A65 2.09078 -0.00000 0.00001 -0.00000 0.00001 2.09079 A66 2.09213 0.00000 0.00001 0.00000 0.00001 2.09214 A67 2.08683 -0.00000 0.00001 -0.00000 0.00001 2.08684 A68 2.09357 0.00000 -0.00001 0.00000 -0.00001 2.09357 A69 2.10278 -0.00000 -0.00000 0.00000 -0.00000 2.10278 A70 2.10470 0.00000 0.00001 0.00000 0.00001 2.10471 A71 2.07922 -0.00000 -0.00001 -0.00000 -0.00001 2.07921 A72 2.09925 -0.00000 0.00001 -0.00000 0.00000 2.09926 A73 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14172 A74 3.14154 -0.00000 -0.00001 -0.00010 -0.00010 3.14144 D1 -0.00808 -0.00000 0.00002 -0.00003 -0.00001 -0.00809 D2 3.07551 -0.00000 -0.00004 -0.00002 -0.00006 3.07544 D3 0.00108 0.00000 -0.00001 0.00003 0.00001 0.00109 D4 3.12745 0.00000 0.00010 0.00002 0.00012 3.12757 D5 -2.88310 0.00000 -0.00077 0.00023 -0.00054 -2.88364 D6 -0.81904 0.00001 -0.00085 0.00029 -0.00056 -0.81960 D7 1.29259 -0.00001 -0.00074 0.00012 -0.00062 1.29197 D8 0.00343 0.00000 -0.00023 0.00023 0.00000 0.00343 D9 3.13578 0.00000 -0.00000 0.00003 0.00002 3.13580 D10 -0.01087 -0.00000 0.00015 -0.00016 -0.00001 -0.01087 D11 3.13038 -0.00000 0.00005 -0.00007 -0.00002 3.13036 D12 -0.01178 -0.00000 -0.00010 0.00009 -0.00001 -0.01179 D13 -3.02962 -0.00000 -0.00014 -0.00004 -0.00018 -3.02980 D14 0.00515 0.00000 0.00021 -0.00020 0.00000 0.00516 D15 -3.12737 -0.00000 -0.00002 0.00000 -0.00002 -3.12739 D16 0.01502 0.00000 -0.00004 0.00005 0.00001 0.01503 D17 -3.12625 0.00000 0.00006 -0.00004 0.00002 -3.12623 D18 3.02028 0.00000 0.00001 0.00018 0.00019 3.02047 D19 -0.12099 0.00000 0.00011 0.00009 0.00020 -0.12079 D20 1.75428 0.00000 -0.00005 0.00011 0.00006 1.75434 D21 -0.35548 0.00000 -0.00002 0.00007 0.00005 -0.35543 D22 -2.44419 0.00000 -0.00007 0.00009 0.00002 -2.44416 D23 -1.23775 0.00000 -0.00010 -0.00003 -0.00014 -1.23789 D24 2.93568 -0.00000 -0.00007 -0.00007 -0.00015 2.93553 D25 0.84697 -0.00000 -0.00012 -0.00006 -0.00018 0.84679 D26 0.01307 0.00000 -0.00001 0.00002 0.00001 0.01307 D27 -3.07340 0.00000 0.00004 0.00001 0.00006 -3.07334 D28 -0.01246 0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14064 -0.00000 -0.00006 -0.00001 -0.00007 -3.14070 D30 1.20754 -0.00000 -0.00007 0.00001 -0.00006 1.20747 D31 -0.88991 -0.00000 -0.00004 0.00003 -0.00000 -0.88991 D32 -2.95538 0.00000 -0.00006 0.00008 0.00002 -2.95535 D33 -2.99462 -0.00000 -0.00007 0.00003 -0.00004 -2.99467 D34 1.19112 -0.00000 -0.00004 0.00005 0.00001 1.19113 D35 -0.87435 0.00000 -0.00006 0.00010 0.00004 -0.87431 D36 -0.89350 -0.00000 -0.00005 0.00001 -0.00004 -0.89354 D37 -2.99094 -0.00000 -0.00002 0.00004 0.00002 -2.99092 D38 1.22678 0.00000 -0.00004 0.00009 0.00005 1.22682 D39 -0.08540 0.00000 -0.00005 0.00014 0.00009 -0.08531 D40 -3.12095 0.00000 0.00005 0.00006 0.00010 -3.12084 D41 1.93193 -0.00001 -0.00009 0.00013 0.00004 1.93198 D42 -1.10361 -0.00001 0.00001 0.00005 0.00006 -1.10356 D43 -2.24531 0.00001 -0.00013 0.00021 0.00008 -2.24523 D44 1.00233 0.00001 -0.00004 0.00013 0.00009 1.00242 D45 0.14408 0.00000 0.00031 -0.00010 0.00021 0.14429 D46 -3.00536 0.00000 0.00025 -0.00004 0.00021 -3.00515 D47 -1.89752 0.00000 0.00033 -0.00016 0.00017 -1.89735 D48 1.23622 0.00001 0.00027 -0.00009 0.00017 1.23639 D49 2.30153 -0.00001 0.00038 -0.00023 0.00015 2.30168 D50 -0.84791 -0.00001 0.00032 -0.00016 0.00016 -0.84776 D51 -3.06551 -0.00000 0.00011 -0.00003 0.00009 -3.06543 D52 0.01282 0.00000 0.00006 -0.00001 0.00004 0.01287 D53 -0.02630 0.00000 0.00002 0.00006 0.00007 -0.02623 D54 3.05203 0.00000 -0.00004 0.00007 0.00003 3.05206 D55 0.01877 -0.00000 -0.00011 -0.00004 -0.00015 0.01862 D56 3.10913 -0.00000 -0.00023 0.00008 -0.00015 3.10898 D57 -3.01786 -0.00000 -0.00001 -0.00012 -0.00013 -3.01799 D58 0.07250 -0.00000 -0.00013 -0.00000 -0.00013 0.07237 D59 3.13646 0.00000 0.00003 0.00005 0.00007 3.13653 D60 -0.04928 -0.00000 0.00009 -0.00009 0.00001 -0.04927 D61 0.05597 0.00000 0.00008 0.00003 0.00012 0.05608 D62 -3.12977 -0.00000 0.00015 -0.00010 0.00005 -3.12972 D63 -3.10512 -0.00000 -0.00003 -0.00008 -0.00011 -3.10523 D64 0.08040 -0.00000 -0.00010 -0.00000 -0.00010 0.08030 D65 0.08123 0.00000 -0.00010 0.00006 -0.00004 0.08119 D66 -3.01644 0.00000 -0.00017 0.00013 -0.00003 -3.01647 D67 -0.03555 -0.00000 -0.00001 0.00000 -0.00001 -0.03556 D68 3.05998 -0.00000 0.00006 -0.00008 -0.00002 3.05996 D69 3.04820 0.00000 0.00000 0.00010 0.00010 3.04830 D70 -0.04098 0.00000 0.00013 -0.00003 0.00010 -0.04088 D71 0.06317 0.00000 -0.00001 0.00014 0.00013 0.06330 D72 -3.14108 0.00000 -0.00007 0.00014 0.00008 -3.14100 D73 -3.07070 0.00000 0.00005 0.00008 0.00013 -3.07057 D74 0.00824 0.00000 -0.00001 0.00008 0.00007 0.00831 D75 0.00620 -0.00000 0.00001 -0.00002 -0.00001 0.00619 D76 3.13361 -0.00000 0.00007 -0.00001 0.00006 3.13367 D77 -3.11879 -0.00000 -0.00011 -0.00002 -0.00012 -3.11891 D78 0.00862 0.00000 -0.00004 -0.00000 -0.00005 0.00857 D79 -2.98454 -0.00001 -0.00104 -0.00024 -0.00129 -2.98582 D80 0.15421 -0.00001 -0.00104 -0.00023 -0.00127 0.15294 D81 0.17200 -0.00001 -0.00111 -0.00026 -0.00137 0.17063 D82 -2.97244 -0.00001 -0.00110 -0.00025 -0.00135 -2.97379 D83 -3.13998 -0.00000 -0.00002 0.00000 -0.00002 -3.14000 D84 0.01418 -0.00000 -0.00009 -0.00002 -0.00011 0.01407 D85 0.00446 -0.00000 -0.00003 -0.00001 -0.00004 0.00443 D86 -3.12456 -0.00000 -0.00010 -0.00003 -0.00013 -3.12469 D87 3.14008 0.00000 0.00002 0.00000 0.00002 3.14011 D88 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00074 D89 -0.00429 0.00000 0.00003 0.00001 0.00004 -0.00425 D90 3.13956 0.00000 0.00000 0.00001 0.00001 3.13957 D91 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D92 -3.13902 -0.00000 -0.00002 -0.00000 -0.00002 -3.13904 D93 3.12768 0.00000 0.00008 0.00002 0.00010 3.12778 D94 -0.00973 0.00000 0.00006 0.00002 0.00007 -0.00966 D95 -0.00148 0.00000 0.00002 0.00001 0.00002 -0.00146 D96 -3.14122 0.00000 0.00001 0.00000 0.00001 -3.14121 D97 3.13595 0.00000 0.00004 0.00001 0.00005 3.13600 D98 -0.00379 0.00000 0.00003 0.00001 0.00004 -0.00375 D99 0.00166 -0.00000 -0.00002 -0.00000 -0.00002 0.00164 D100 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D101 3.14140 -0.00000 -0.00001 -0.00000 -0.00001 3.14139 D102 -0.00194 -0.00000 0.00001 0.00000 0.00001 -0.00194 D103 0.00125 -0.00000 -0.00001 -0.00000 -0.00001 0.00124 D104 3.14057 0.00000 0.00002 -0.00000 0.00002 3.14058 D105 -3.13858 -0.00000 -0.00002 -0.00001 -0.00003 -3.13861 D106 0.00073 -0.00000 0.00000 -0.00001 -0.00000 0.00073 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003879 0.000006 NO RMS Displacement 0.000660 0.000004 NO Predicted change in Energy=-2.118926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174602 5.335907 7.760359 2 9 0 -0.067107 7.410956 1.238663 3 9 0 2.956879 10.138176 4.858678 4 8 0 2.662783 5.908967 5.074448 5 1 0 1.713644 5.734696 5.010881 6 7 0 4.856277 6.187223 1.575667 7 7 0 4.826259 8.203854 2.601880 8 7 0 4.673039 7.208013 3.502664 9 7 0 1.854014 7.717257 8.778362 10 7 0 -0.039532 9.147530 15.997120 11 6 0 4.935320 7.539891 1.465937 12 6 0 4.682321 6.017747 2.873612 13 6 0 4.379180 7.497176 4.881125 14 6 0 2.868806 7.301542 5.168421 15 6 0 2.038162 8.089474 4.107507 16 6 0 1.299200 7.386285 3.152874 17 6 0 0.639665 8.099149 2.160398 18 6 0 0.648772 9.496733 2.127077 19 6 0 1.414320 10.183742 3.053838 20 6 0 2.106789 9.479112 4.002142 21 6 0 2.505743 7.832579 6.497093 22 6 0 2.166359 7.108190 7.623355 23 6 0 1.765902 5.493396 9.387313 24 6 0 1.638140 6.840824 9.765388 25 6 0 1.281957 7.313263 11.110186 26 6 0 1.230322 6.438497 12.204538 27 6 0 0.889816 6.906177 13.464893 28 6 0 0.597219 8.265406 13.643673 29 6 0 0.649336 9.150237 12.556582 30 6 0 0.990522 8.672114 11.301539 31 6 0 0.246155 8.751816 14.941580 32 1 0 5.085423 8.050507 0.524449 33 1 0 4.560506 5.082450 3.398921 34 1 0 1.270386 6.303419 3.126713 35 1 0 0.016157 9.998891 1.394326 36 1 0 2.507723 8.910300 6.619993 37 1 0 1.620063 4.615518 10.003320 38 1 0 1.466539 5.386269 12.085764 39 1 0 0.852805 6.227868 14.310721 40 1 0 0.421586 10.201074 12.702003 41 1 0 1.033436 9.345941 10.452697 42 1 0 4.673793 8.526158 5.074546 43 1 0 4.941720 6.821675 5.529756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.201639 0.000000 3 F 5.665111 5.448553 0.000000 4 O 2.789414 4.941814 4.244909 0.000000 5 H 2.816228 4.495615 4.578147 0.967097 0.000000 6 N 6.794595 5.084369 5.476852 4.138878 4.677780 7 N 6.470418 5.141214 3.511314 4.007584 4.646333 8 N 5.279672 5.256983 3.656478 2.863417 3.633648 9 N 2.609585 7.786629 4.737202 4.200356 4.259596 10 N 9.342114 14.860299 11.576905 11.708781 11.636945 11 C 7.217954 5.009247 4.709141 4.565708 5.119039 12 C 5.534786 5.212596 4.888310 2.988988 3.668935 13 C 4.221521 5.748429 2.999721 2.346444 3.198165 14 C 3.326227 4.906582 2.854853 1.410866 1.953004 15 C 4.576470 3.622542 2.367589 2.465713 2.542907 16 C 5.118524 2.351937 3.637385 2.781056 2.520257 17 C 6.430482 1.350086 4.099735 4.169124 3.856076 18 C 7.167601 2.377442 3.633243 5.061157 4.858313 19 C 6.799328 3.630128 2.374660 4.890319 4.869663 20 C 5.594188 4.079205 1.375017 3.768940 3.897790 21 C 2.817599 5.869277 2.864211 2.397678 2.690234 22 C 1.777590 6.770844 4.177220 2.860332 2.986043 23 C 1.684880 8.569566 6.595524 4.424692 4.383391 24 C 2.563730 8.714239 6.057013 4.891132 4.882065 25 C 3.991002 9.963758 7.061646 6.348925 6.315041 26 C 4.675265 11.085099 8.404182 7.291812 7.244145 27 C 6.054596 12.274005 9.422605 8.633504 8.574460 28 C 6.758957 12.452136 9.287163 9.124197 9.065098 29 C 6.315007 11.473172 8.096820 8.398936 8.350824 30 C 5.007222 10.196596 6.893935 7.014848 6.980236 31 C 8.182743 13.771927 10.532565 10.549036 10.482142 32 H 8.258349 5.240963 5.260666 5.581924 6.071240 33 H 4.977842 5.612794 5.501170 2.663057 3.335935 34 H 4.819166 2.565201 4.533136 2.426528 2.017428 35 H 8.180995 2.593949 4.546315 6.105359 5.843312 36 H 3.766655 6.151138 2.193547 3.379460 3.647501 37 H 2.420196 9.353086 7.665126 5.201351 5.117202 38 H 4.383266 11.140513 8.776816 7.131813 7.087766 39 H 6.741661 13.157683 10.443119 9.417348 9.352608 40 H 7.152815 11.808122 8.243143 9.034640 8.987285 41 H 4.962995 9.479123 5.968275 6.587345 6.566363 42 H 4.861815 6.199501 2.364951 3.300583 4.069250 43 H 3.852277 6.621863 3.922897 2.496776 3.445465 6 7 8 9 10 6 N 0.000000 7 N 2.262922 0.000000 8 N 2.188357 1.351513 0.000000 9 N 7.951943 6.871678 6.003267 0.000000 10 N 15.514853 14.282818 13.493757 7.598793 0.000000 11 C 1.359412 1.320268 2.080191 7.937095 15.443087 12 C 1.320471 2.207628 1.346301 6.764150 14.293981 13 C 3.587429 2.427804 1.438792 4.649017 12.075348 14 C 4.254366 3.351556 2.457387 3.772837 11.363398 15 C 4.239168 3.170723 2.843481 4.689280 12.116071 16 C 4.071625 3.662262 3.396604 5.662461 13.033373 17 C 4.666604 4.211109 4.343260 6.739283 13.892994 18 C 5.381451 4.398679 4.829617 6.989903 13.891501 19 C 5.477611 3.970585 4.435724 6.248764 13.065832 20 C 4.927880 3.313991 3.463092 5.097088 12.190001 21 C 5.696722 4.549212 3.748848 2.375339 9.922602 22 C 6.682692 5.787121 4.824262 1.342595 8.896336 23 C 8.429332 7.921773 6.783838 2.307410 7.765425 24 C 8.823556 7.958506 6.969014 1.337519 6.853463 25 C 10.244549 9.259941 8.329760 2.434720 5.384514 26 C 11.233147 10.404725 9.389732 3.709839 4.830638 27 C 12.554019 11.626892 10.660670 4.852948 3.507068 28 C 12.965153 11.824119 10.980458 5.054825 2.592740 29 C 12.126759 10.836901 10.096328 4.216590 3.508824 30 C 10.756920 9.519255 8.747969 2.832630 4.830684 31 C 14.369342 13.173679 12.362420 6.452967 1.162915 32 H 2.151603 2.099143 3.122438 8.870183 16.336223 33 H 2.152269 3.232502 2.131067 6.573103 14.014272 34 H 3.908690 4.065875 3.540858 5.854972 13.245838 35 H 6.163478 5.274223 5.824142 7.944027 14.627696 36 H 6.194843 4.692538 4.159821 2.551322 9.719840 37 H 9.163442 8.828203 7.635458 3.343058 7.695390 38 H 11.072217 10.448472 9.341841 4.064794 5.631522 39 H 13.349571 12.521574 11.505171 5.816158 3.487783 40 H 12.632214 11.198327 10.566981 4.859645 3.490040 41 H 10.168248 8.793475 8.131445 2.475754 5.650774 42 H 4.212609 2.498241 2.051419 4.724799 11.912352 43 H 4.005577 3.239785 2.080997 4.570496 11.823205 11 12 13 14 15 11 C 0.000000 12 C 2.088655 0.000000 13 C 3.460438 2.512114 0.000000 14 C 4.246844 3.194232 1.549853 0.000000 15 C 3.958972 3.578565 2.535680 1.560879 0.000000 16 C 4.011324 3.660108 3.533472 2.556026 1.397091 17 C 4.387220 4.602605 4.663551 3.827982 2.397315 18 C 4.758238 5.378678 5.049649 4.358576 2.798729 19 C 4.680685 5.297907 4.398523 3.859282 2.425975 20 C 4.265384 4.459596 3.140771 2.585089 1.395316 21 C 5.594734 4.600079 2.496721 1.476206 2.448418 22 C 6.765154 5.484450 3.545097 2.560765 3.652470 23 C 8.773914 7.156029 5.581227 4.720683 5.889830 24 C 8.957734 7.578989 5.639161 4.781099 5.807820 25 C 10.315521 9.004554 6.959010 6.150024 7.086033 26 C 11.413047 9.957887 8.041672 7.275742 8.303026 27 C 12.678432 11.284841 9.284720 8.538394 9.501556 28 C 12.947694 11.736024 9.574741 8.827177 9.646022 29 C 11.998554 10.947026 8.692352 7.932758 8.627915 30 C 10.657506 9.576272 7.354264 6.559082 7.293223 31 C 14.319567 13.144982 10.948460 10.222340 11.001233 32 H 1.081508 3.132598 4.448099 5.200079 4.703789 33 H 3.148958 1.079616 2.839139 3.304141 3.988296 34 H 4.209368 3.433215 3.763990 2.778447 2.177482 35 H 5.499997 6.309586 6.119830 5.445832 3.885322 36 H 5.859654 5.208754 2.919407 2.196712 2.684554 37 H 9.614042 7.885202 6.492578 5.670126 6.855931 38 H 11.377665 9.777718 8.052716 7.313293 8.443142 39 H 13.541670 12.063035 10.147105 9.423306 10.439168 40 H 12.397777 11.500059 9.172772 8.435106 8.996528 41 H 9.962348 9.046202 6.756800 5.955814 6.545962 42 H 3.750091 3.337111 1.087664 2.183226 2.841199 43 H 4.126803 2.787237 1.092463 2.158196 3.472860 16 17 18 19 20 16 C 0.000000 17 C 1.388586 0.000000 18 C 2.435018 1.398011 0.000000 19 C 2.801576 2.396633 1.384533 0.000000 20 C 2.398621 2.729244 2.375288 1.369415 0.000000 21 C 3.583116 4.728660 5.031381 4.309893 3.015795 22 C 4.562291 5.758185 6.182013 5.559233 4.328742 23 C 6.532156 7.764449 8.365747 7.888971 6.708369 24 C 6.643625 7.772787 8.147178 7.501340 6.355723 25 C 7.957665 9.007156 9.266321 8.553474 7.476332 26 C 9.101410 10.197617 10.547333 9.889188 8.791635 27 C 10.331303 11.370020 11.632504 10.927379 9.881532 28 C 10.550948 11.484557 11.582350 10.793159 9.834176 29 C 9.589764 10.449188 10.435259 9.589342 8.683938 30 C 8.255263 9.165797 9.217784 8.395784 7.428223 31 C 11.914158 12.803884 12.842449 12.030521 11.120352 32 H 4.656748 4.737453 4.933950 4.942216 4.796616 33 H 4.000538 5.099746 6.033668 6.003394 5.071020 34 H 1.083565 2.134530 3.403371 3.883675 3.398672 35 H 3.400647 2.141179 1.090544 2.177845 3.382546 36 H 3.975433 4.902611 4.897540 3.941402 2.708771 37 H 7.396533 8.637609 9.316913 8.907454 7.739870 38 H 9.155576 10.322612 10.804634 10.227129 9.083294 39 H 11.226697 12.295425 12.616192 11.944943 10.881630 40 H 9.993953 10.751329 10.600791 9.699119 8.890935 41 H 7.562955 8.394746 8.335865 7.455877 6.540603 42 H 4.047222 4.994876 5.082360 4.177919 2.940694 43 H 4.385920 5.611790 6.096193 5.465914 4.175214 21 22 23 24 25 21 C 0.000000 22 C 1.381444 0.000000 23 C 3.791110 2.424763 0.000000 24 C 3.523928 2.222343 1.405284 0.000000 25 C 4.800830 3.603083 2.552334 1.469199 0.000000 26 C 6.012079 4.723547 3.019407 2.505521 1.401959 27 C 7.212467 5.982803 4.403423 3.774996 2.421598 28 C 7.409684 6.328158 5.212145 4.260757 2.791774 29 C 6.473011 5.550499 4.966233 3.755248 2.422136 30 C 5.107192 4.166231 3.790741 2.476447 1.402863 31 C 8.789772 7.742422 6.616405 5.690560 4.221599 32 H 6.509587 7.733264 9.803489 9.936904 11.272432 33 H 4.624276 5.261312 6.621142 7.222465 8.671159 34 H 3.901782 4.655128 6.332203 6.670537 8.047097 35 H 6.076938 7.195854 9.340714 9.092794 10.159369 36 H 1.084708 2.090661 4.459102 3.864249 4.920860 37 H 4.840200 3.489425 1.082314 2.238062 2.935523 38 H 6.188507 4.834031 2.717118 2.743960 2.167747 39 H 8.146170 6.871772 5.060942 4.653226 3.406711 40 H 6.960918 6.197001 5.912409 4.625472 3.407869 41 H 4.483832 3.781034 4.063699 2.667147 2.150775 42 H 2.684238 3.846334 6.021083 5.836055 7.028841 43 H 2.809209 3.488249 5.170193 5.371647 6.691541 26 27 28 29 30 26 C 0.000000 27 C 1.386781 0.000000 28 C 2.410296 1.401812 0.000000 29 C 2.795535 2.432830 1.402644 0.000000 30 C 2.421148 2.794419 2.409501 1.385692 0.000000 31 C 3.716373 2.449752 1.429826 2.451430 3.716226 32 H 12.405034 13.651656 13.867380 12.870917 11.545574 33 H 9.511460 10.868474 11.436511 10.756713 9.385192 34 H 9.078919 10.362728 10.719562 9.869778 8.515681 35 H 11.446016 12.491067 12.385036 11.212363 10.043037 36 H 6.239287 7.313466 7.307393 6.225292 4.927017 37 H 2.884530 4.214602 5.255479 5.293877 4.305538 38 H 1.084938 2.131836 3.387068 3.880328 3.411506 39 H 2.150090 1.084849 2.159129 3.414475 3.879237 40 H 3.880529 3.414320 2.159722 1.085023 2.150048 41 H 3.400139 3.878969 3.397083 2.147595 1.084628 42 H 8.188566 9.345627 9.492965 8.518602 7.236244 43 H 7.646831 8.910189 9.316368 8.557047 7.235300 31 32 33 34 35 31 C 0.000000 32 H 15.223798 0.000000 33 H 12.857326 4.165032 0.000000 34 H 12.109285 4.937469 3.519908 0.000000 35 H 13.606476 5.500031 6.988626 4.269750 0.000000 36 H 8.624883 6.673788 5.407556 4.530987 5.890716 37 H 6.586577 10.660997 7.244467 7.089359 10.279494 38 H 4.579512 12.403971 9.226384 9.008010 11.733999 39 H 2.671389 14.536106 11.581295 11.192056 13.481612 40 H 2.673356 13.216245 11.396415 10.372963 11.316749 41 H 4.595962 10.801244 8.965117 7.936191 9.138670 42 H 10.817267 4.593372 3.831407 4.507527 6.116088 43 H 10.693747 5.155946 2.776811 4.418359 7.173399 36 37 38 39 40 36 H 0.000000 37 H 5.538952 0.000000 38 H 6.586160 2.225803 0.000000 39 H 8.311527 4.662838 2.456703 0.000000 40 H 6.558117 6.318043 4.965281 4.308165 0.000000 41 H 4.129518 4.787794 4.305054 4.963805 2.482939 42 H 2.688462 6.993653 8.324816 10.256169 8.891833 43 H 3.387523 5.992771 7.557679 9.704493 9.126504 41 42 43 41 H 0.000000 42 H 6.545895 0.000000 43 H 6.773622 1.784451 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401241 0.0577990 0.0549462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2141240318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1693412116 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.001126 -0.000567 0.000277 Rot= 1.000000 0.000009 -0.000004 -0.000042 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 963 562. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1940 9. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026704 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003935 -0.000012767 0.000007338 2 9 0.000003101 -0.000000733 0.000001163 3 9 0.000009911 0.000005504 0.000007616 4 8 -0.000013307 -0.000024026 0.000006676 5 1 0.000013887 0.000002058 -0.000006448 6 7 -0.000000209 0.000000976 -0.000001943 7 7 0.000002868 -0.000005317 -0.000004422 8 7 -0.000009004 -0.000006246 -0.000001166 9 7 -0.000000827 -0.000000492 -0.000014388 10 7 -0.000000050 0.000001768 0.000006580 11 6 0.000001728 0.000010210 -0.000007341 12 6 0.000003066 0.000000056 0.000004835 13 6 -0.000009986 -0.000006627 0.000004893 14 6 0.000021101 0.000033942 -0.000008513 15 6 0.000001388 -0.000020076 0.000018358 16 6 0.000003870 0.000016604 -0.000000540 17 6 -0.000009030 -0.000013761 -0.000010194 18 6 0.000003567 0.000011504 0.000004849 19 6 0.000009714 -0.000000532 0.000011091 20 6 -0.000019587 0.000005773 -0.000021783 21 6 -0.000006760 -0.000002214 -0.000003227 22 6 -0.000002398 0.000015859 0.000004102 23 6 0.000008651 0.000006626 -0.000008409 24 6 -0.000006883 -0.000008506 0.000012425 25 6 0.000000178 -0.000000521 0.000001798 26 6 -0.000000377 -0.000003704 -0.000006873 27 6 -0.000001126 -0.000000299 0.000007647 28 6 0.000000300 -0.000001113 0.000004116 29 6 -0.000001249 0.000005421 -0.000000350 30 6 0.000004992 -0.000001826 0.000000525 31 6 0.000000683 -0.000005242 -0.000010466 32 1 -0.000000160 0.000000493 -0.000000390 33 1 -0.000001302 0.000003677 0.000002614 34 1 -0.000003197 0.000000005 0.000000975 35 1 -0.000002079 -0.000003132 0.000000705 36 1 0.000002415 0.000000116 -0.000001283 37 1 0.000000704 -0.000000886 -0.000000888 38 1 -0.000003174 0.000001452 0.000002011 39 1 0.000000031 0.000000077 -0.000002185 40 1 0.000001190 -0.000002247 -0.000000523 41 1 -0.000000436 -0.000000361 0.000000913 42 1 0.000003085 -0.000003816 -0.000002276 43 1 -0.000001351 0.000002323 0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033942 RMS 0.000007820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021885 RMS 0.000003944 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.20D-08 DEPred=-2.12D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.96D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00490 0.00529 0.01036 0.01250 Eigenvalues --- 0.01343 0.01518 0.01571 0.01678 0.01793 Eigenvalues --- 0.01815 0.01846 0.01962 0.02020 0.02060 Eigenvalues --- 0.02062 0.02123 0.02127 0.02132 0.02165 Eigenvalues --- 0.02166 0.02181 0.02195 0.02200 0.02224 Eigenvalues --- 0.02291 0.02306 0.02364 0.02435 0.02454 Eigenvalues --- 0.02488 0.02505 0.02560 0.03574 0.05509 Eigenvalues --- 0.05524 0.06129 0.06337 0.07020 0.07417 Eigenvalues --- 0.07920 0.08440 0.09319 0.12096 0.12936 Eigenvalues --- 0.15602 0.15799 0.15946 0.16000 0.16002 Eigenvalues --- 0.16004 0.16009 0.16030 0.16100 0.16143 Eigenvalues --- 0.16224 0.16581 0.20021 0.22049 0.22601 Eigenvalues --- 0.22846 0.23029 0.23655 0.23720 0.23981 Eigenvalues --- 0.24146 0.24322 0.24813 0.24991 0.25045 Eigenvalues --- 0.25089 0.25201 0.25644 0.25894 0.26563 Eigenvalues --- 0.27169 0.29062 0.32395 0.33413 0.34389 Eigenvalues --- 0.34683 0.34904 0.35062 0.35266 0.35306 Eigenvalues --- 0.35330 0.35382 0.35443 0.35593 0.35735 Eigenvalues --- 0.35855 0.35965 0.36385 0.36684 0.40020 Eigenvalues --- 0.40556 0.41169 0.41589 0.42322 0.42418 Eigenvalues --- 0.43331 0.44454 0.45210 0.45589 0.45803 Eigenvalues --- 0.46404 0.46521 0.47037 0.47299 0.48386 Eigenvalues --- 0.49019 0.49903 0.51619 0.52254 0.53666 Eigenvalues --- 0.54031 0.54575 0.55316 0.56230 0.57545 Eigenvalues --- 0.60684 0.72931 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.50746102D-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: 2.66641 -1.66641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130438 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35916 0.00001 0.00005 0.00001 0.00006 3.35921 R2 3.18396 -0.00001 0.00005 -0.00003 0.00003 3.18399 R3 2.55129 -0.00000 -0.00000 -0.00000 -0.00000 2.55129 R4 2.59841 0.00001 0.00006 0.00000 0.00007 2.59847 R5 1.82755 -0.00001 0.00001 -0.00001 -0.00001 1.82754 R6 2.66615 0.00002 -0.00002 0.00004 0.00001 2.66616 R7 2.56892 0.00000 -0.00001 0.00001 -0.00000 2.56891 R8 2.49533 0.00001 -0.00004 0.00001 -0.00002 2.49530 R9 2.55399 0.00001 -0.00003 0.00001 -0.00001 2.55398 R10 2.49494 -0.00000 0.00001 -0.00001 0.00000 2.49495 R11 2.54414 -0.00001 0.00002 -0.00001 0.00001 2.54415 R12 2.71892 0.00001 -0.00002 0.00001 -0.00001 2.71891 R13 2.53714 -0.00000 -0.00004 0.00001 -0.00004 2.53710 R14 2.52755 0.00001 0.00000 0.00001 0.00001 2.52756 R15 2.19759 0.00001 0.00000 0.00000 0.00000 2.19759 R16 2.04375 0.00000 -0.00001 0.00000 -0.00000 2.04375 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92880 -0.00001 -0.00002 -0.00003 -0.00004 2.92875 R19 2.05539 -0.00000 -0.00001 -0.00000 -0.00001 2.05537 R20 2.06446 -0.00000 -0.00000 0.00000 -0.00000 2.06445 R21 2.94963 -0.00001 0.00011 -0.00006 0.00005 2.94969 R22 2.78963 0.00000 0.00006 -0.00001 0.00005 2.78967 R23 2.64012 -0.00000 0.00001 -0.00000 0.00001 2.64013 R24 2.63676 0.00001 -0.00003 0.00002 -0.00001 2.63675 R25 2.62405 -0.00000 -0.00002 0.00001 -0.00001 2.62403 R26 2.04764 0.00000 -0.00001 0.00000 -0.00001 2.04763 R27 2.64186 0.00001 0.00003 -0.00000 0.00003 2.64188 R28 2.61639 0.00000 -0.00002 0.00001 -0.00001 2.61638 R29 2.06083 -0.00000 -0.00001 0.00000 -0.00001 2.06082 R30 2.58782 -0.00001 -0.00002 -0.00000 -0.00003 2.58779 R31 2.61055 0.00000 0.00003 -0.00001 0.00002 2.61057 R32 2.04980 -0.00000 -0.00002 0.00001 -0.00001 2.04979 R33 2.65560 -0.00000 -0.00003 0.00001 -0.00002 2.65559 R34 2.04528 0.00000 -0.00001 0.00000 -0.00001 2.04526 R35 2.77638 0.00000 0.00004 -0.00000 0.00003 2.77642 R36 2.64932 0.00000 0.00001 -0.00000 0.00001 2.64933 R37 2.65103 -0.00000 0.00002 -0.00000 0.00002 2.65105 R38 2.62064 0.00000 -0.00002 0.00001 -0.00001 2.62063 R39 2.05023 -0.00000 -0.00000 -0.00000 -0.00001 2.05023 R40 2.64904 -0.00000 0.00001 -0.00001 0.00001 2.64905 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.65061 0.00000 0.00000 0.00000 0.00000 2.65062 R43 2.70198 -0.00000 -0.00002 0.00000 -0.00002 2.70196 R44 2.61858 0.00000 -0.00002 0.00000 -0.00001 2.61857 R45 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R46 2.04965 -0.00000 -0.00000 -0.00000 -0.00001 2.04964 A1 1.55090 0.00000 -0.00001 0.00000 -0.00001 1.55089 A2 1.90240 0.00000 0.00003 -0.00002 0.00001 1.90241 A3 1.78719 0.00000 -0.00002 0.00002 0.00000 1.78719 A4 1.78468 0.00001 -0.00002 0.00001 -0.00001 1.78467 A5 1.91690 -0.00000 0.00000 0.00000 0.00001 1.91691 A6 2.11020 0.00000 -0.00002 0.00000 -0.00001 2.11019 A7 2.24816 0.00000 0.00005 -0.00001 0.00004 2.24821 A8 1.95534 0.00000 0.00003 0.00001 0.00004 1.95537 A9 2.01103 -0.00001 0.00003 -0.00002 0.00000 2.01104 A10 2.15092 0.00000 0.00001 0.00001 0.00001 2.15094 A11 2.12119 0.00000 -0.00003 0.00002 -0.00002 2.12118 A12 1.92486 0.00000 0.00001 -0.00002 -0.00000 1.92486 A13 2.21971 0.00000 -0.00003 0.00003 0.00000 2.21971 A14 2.13861 -0.00000 0.00001 -0.00001 0.00000 2.13861 A15 1.92972 -0.00000 0.00001 -0.00001 -0.00000 1.92972 A16 1.88093 -0.00000 0.00002 -0.00002 -0.00000 1.88093 A17 1.91707 0.00000 -0.00001 0.00002 0.00001 1.91709 A18 1.92882 0.00000 -0.00000 0.00001 0.00001 1.92882 A19 1.88989 -0.00000 -0.00005 0.00002 -0.00004 1.88985 A20 1.91762 -0.00000 0.00003 -0.00001 0.00002 1.91763 A21 1.82818 -0.00001 -0.00005 -0.00002 -0.00007 1.82811 A22 1.95549 0.00000 -0.00007 0.00005 -0.00002 1.95547 A23 1.95962 0.00000 0.00011 -0.00005 0.00006 1.95968 A24 1.90593 0.00001 0.00003 0.00001 0.00005 1.90598 A25 1.94026 0.00001 0.00008 0.00001 0.00009 1.94035 A26 1.87474 -0.00001 -0.00010 -0.00001 -0.00010 1.87464 A27 2.08499 0.00000 -0.00009 0.00007 -0.00002 2.08496 A28 2.12692 0.00000 0.00006 -0.00004 0.00003 2.12695 A29 2.06655 -0.00001 0.00003 -0.00003 -0.00000 2.06654 A30 2.07283 0.00001 -0.00002 0.00002 0.00000 2.07284 A31 2.13360 -0.00000 -0.00007 0.00002 -0.00004 2.13356 A32 2.07505 -0.00000 0.00008 -0.00004 0.00004 2.07509 A33 2.06568 0.00000 0.00002 -0.00001 0.00002 2.06569 A34 2.09061 0.00001 -0.00004 0.00002 -0.00002 2.09060 A35 2.12605 -0.00001 0.00001 -0.00001 -0.00000 2.12605 A36 2.07567 0.00000 -0.00002 0.00001 -0.00001 2.07566 A37 2.06299 -0.00001 0.00001 -0.00002 -0.00001 2.06298 A38 2.14364 0.00000 0.00002 0.00001 0.00002 2.14366 A39 2.08037 -0.00000 0.00003 -0.00002 0.00001 2.08039 A40 2.04961 -0.00000 0.00005 -0.00004 0.00001 2.04962 A41 2.09136 -0.00000 -0.00003 0.00001 -0.00002 2.09133 A42 2.14109 0.00001 -0.00002 0.00003 0.00001 2.14110 A43 2.22130 0.00000 -0.00003 0.00001 -0.00002 2.22128 A44 2.04760 -0.00000 -0.00002 -0.00000 -0.00003 2.04757 A45 2.01426 -0.00000 0.00005 -0.00000 0.00005 2.01431 A46 1.96825 -0.00000 -0.00001 -0.00001 -0.00002 1.96823 A47 2.19506 0.00000 -0.00003 -0.00000 -0.00003 2.19504 A48 2.11840 0.00000 0.00003 0.00001 0.00004 2.11844 A49 1.95138 0.00001 -0.00000 0.00002 0.00001 1.95140 A50 2.10187 -0.00000 -0.00004 -0.00001 -0.00004 2.10183 A51 2.22982 -0.00000 0.00004 -0.00001 0.00003 2.22985 A52 1.99883 -0.00000 0.00000 -0.00002 -0.00002 1.99881 A53 2.09889 0.00000 -0.00002 0.00001 -0.00001 2.09888 A54 2.18538 0.00000 0.00002 0.00001 0.00003 2.18542 A55 2.12091 0.00000 0.00006 0.00000 0.00006 2.12096 A56 2.07909 -0.00000 -0.00002 -0.00000 -0.00002 2.07907 A57 2.08318 -0.00000 -0.00003 0.00000 -0.00003 2.08315 A58 2.10371 -0.00000 0.00002 -0.00000 0.00002 2.10373 A59 2.10793 0.00000 0.00003 0.00001 0.00004 2.10797 A60 2.07148 -0.00000 -0.00005 -0.00001 -0.00006 2.07143 A61 2.08766 -0.00000 0.00001 -0.00000 0.00001 2.08767 A62 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10146 A63 2.09406 0.00000 -0.00001 0.00000 -0.00001 2.09405 A64 2.10026 0.00000 -0.00002 0.00000 -0.00002 2.10024 A65 2.09079 -0.00000 0.00001 -0.00000 0.00001 2.09079 A66 2.09214 0.00000 0.00001 -0.00000 0.00001 2.09215 A67 2.08684 -0.00000 0.00001 -0.00000 0.00001 2.08685 A68 2.09357 0.00000 -0.00001 0.00000 -0.00000 2.09356 A69 2.10278 -0.00000 -0.00000 -0.00000 -0.00000 2.10277 A70 2.10471 0.00000 0.00002 0.00000 0.00002 2.10473 A71 2.07921 -0.00000 -0.00002 0.00000 -0.00002 2.07919 A72 2.09926 -0.00000 0.00001 -0.00001 0.00000 2.09926 A73 3.14172 -0.00000 0.00000 -0.00000 0.00000 3.14172 A74 3.14144 0.00000 -0.00017 0.00009 -0.00008 3.14135 D1 -0.00809 -0.00000 -0.00002 -0.00002 -0.00004 -0.00813 D2 3.07544 0.00000 -0.00010 0.00003 -0.00007 3.07538 D3 0.00109 0.00000 0.00002 0.00004 0.00006 0.00115 D4 3.12757 0.00000 0.00019 0.00002 0.00021 3.12778 D5 -2.88364 0.00001 -0.00091 0.00035 -0.00056 -2.88420 D6 -0.81960 0.00001 -0.00093 0.00038 -0.00055 -0.82015 D7 1.29197 -0.00000 -0.00103 0.00037 -0.00066 1.29131 D8 0.00343 -0.00000 0.00000 -0.00008 -0.00007 0.00336 D9 3.13580 -0.00000 0.00004 -0.00004 -0.00000 3.13580 D10 -0.01087 0.00000 -0.00001 0.00011 0.00010 -0.01078 D11 3.13036 -0.00000 -0.00003 0.00001 -0.00002 3.13034 D12 -0.01179 0.00000 -0.00002 0.00006 0.00004 -0.01174 D13 -3.02980 -0.00000 -0.00030 0.00005 -0.00025 -3.03005 D14 0.00516 -0.00000 0.00001 0.00001 0.00002 0.00518 D15 -3.12739 -0.00000 -0.00003 -0.00002 -0.00005 -3.12744 D16 0.01503 -0.00000 0.00002 -0.00011 -0.00009 0.01494 D17 -3.12623 -0.00000 0.00004 -0.00001 0.00002 -3.12621 D18 3.02047 0.00000 0.00032 -0.00010 0.00022 3.02069 D19 -0.12079 0.00000 0.00034 -0.00000 0.00034 -0.12045 D20 1.75434 0.00000 0.00010 0.00002 0.00013 1.75447 D21 -0.35543 -0.00000 0.00009 0.00003 0.00012 -0.35530 D22 -2.44416 0.00000 0.00004 0.00005 0.00009 -2.44407 D23 -1.23789 0.00000 -0.00023 0.00001 -0.00022 -1.23811 D24 2.93553 -0.00000 -0.00025 0.00002 -0.00023 2.93530 D25 0.84679 -0.00000 -0.00029 0.00004 -0.00026 0.84654 D26 0.01307 0.00000 0.00001 -0.00000 0.00001 0.01308 D27 -3.07334 -0.00000 0.00009 -0.00005 0.00004 -3.07330 D28 -0.01246 0.00000 0.00000 0.00003 0.00003 -0.01242 D29 -3.14070 -0.00000 -0.00011 -0.00001 -0.00012 -3.14082 D30 1.20747 0.00000 -0.00010 0.00008 -0.00002 1.20746 D31 -0.88991 -0.00000 -0.00001 0.00003 0.00002 -0.88990 D32 -2.95535 0.00000 0.00004 0.00002 0.00006 -2.95529 D33 -2.99467 -0.00000 -0.00007 0.00005 -0.00002 -2.99468 D34 1.19113 -0.00000 0.00002 -0.00001 0.00002 1.19115 D35 -0.87431 0.00000 0.00007 -0.00001 0.00006 -0.87425 D36 -0.89354 -0.00000 -0.00007 0.00005 -0.00001 -0.89355 D37 -2.99092 -0.00000 0.00003 -0.00001 0.00002 -2.99090 D38 1.22682 0.00000 0.00008 -0.00001 0.00007 1.22689 D39 -0.08531 0.00000 0.00015 -0.00001 0.00014 -0.08517 D40 -3.12084 0.00000 0.00017 -0.00001 0.00017 -3.12068 D41 1.93198 -0.00000 0.00007 0.00001 0.00008 1.93206 D42 -1.10356 -0.00000 0.00009 0.00001 0.00010 -1.10345 D43 -2.24523 0.00001 0.00013 0.00002 0.00016 -2.24508 D44 1.00242 0.00000 0.00016 0.00002 0.00018 1.00260 D45 0.14429 -0.00000 0.00034 -0.00023 0.00011 0.14440 D46 -3.00515 -0.00000 0.00035 -0.00020 0.00015 -3.00500 D47 -1.89735 0.00000 0.00028 -0.00019 0.00010 -1.89726 D48 1.23639 0.00000 0.00029 -0.00016 0.00013 1.23653 D49 2.30168 -0.00000 0.00025 -0.00020 0.00005 2.30173 D50 -0.84776 -0.00000 0.00026 -0.00017 0.00009 -0.84767 D51 -3.06543 -0.00000 0.00014 -0.00005 0.00009 -3.06534 D52 0.01287 0.00000 0.00007 -0.00001 0.00006 0.01293 D53 -0.02623 -0.00000 0.00012 -0.00005 0.00007 -0.02616 D54 3.05206 0.00000 0.00005 -0.00001 0.00004 3.05211 D55 0.01862 0.00000 -0.00025 0.00017 -0.00008 0.01853 D56 3.10898 0.00000 -0.00024 0.00005 -0.00020 3.10878 D57 -3.01799 0.00000 -0.00022 0.00016 -0.00006 -3.01805 D58 0.07237 0.00000 -0.00021 0.00004 -0.00018 0.07220 D59 3.13653 -0.00000 0.00012 -0.00006 0.00006 3.13659 D60 -0.04927 -0.00000 0.00001 0.00003 0.00004 -0.04922 D61 0.05608 -0.00000 0.00019 -0.00011 0.00009 0.05617 D62 -3.12972 -0.00000 0.00008 -0.00001 0.00007 -3.12964 D63 -3.10523 0.00000 -0.00018 0.00011 -0.00007 -3.10530 D64 0.08030 0.00000 -0.00017 0.00010 -0.00007 0.08023 D65 0.08119 0.00000 -0.00007 0.00001 -0.00006 0.08113 D66 -3.01647 0.00000 -0.00006 0.00000 -0.00006 -3.01653 D67 -0.03556 -0.00000 -0.00001 -0.00003 -0.00004 -0.03560 D68 3.05996 -0.00000 -0.00003 -0.00002 -0.00005 3.05991 D69 3.04830 -0.00000 0.00017 -0.00012 0.00005 3.04834 D70 -0.04088 -0.00000 0.00016 0.00000 0.00016 -0.04072 D71 0.06330 0.00000 0.00022 -0.00009 0.00013 0.06343 D72 -3.14100 0.00000 0.00013 -0.00003 0.00010 -3.14090 D73 -3.07057 -0.00000 0.00021 -0.00012 0.00009 -3.07048 D74 0.00831 0.00000 0.00012 -0.00007 0.00006 0.00837 D75 0.00619 -0.00000 -0.00002 -0.00005 -0.00006 0.00612 D76 3.13367 -0.00000 0.00011 -0.00001 0.00010 3.13377 D77 -3.11891 -0.00000 -0.00021 -0.00003 -0.00023 -3.11915 D78 0.00857 0.00000 -0.00008 0.00001 -0.00007 0.00850 D79 -2.98582 -0.00000 -0.00214 -0.00018 -0.00232 -2.98814 D80 0.15294 -0.00001 -0.00212 -0.00019 -0.00231 0.15064 D81 0.17063 -0.00001 -0.00228 -0.00021 -0.00249 0.16814 D82 -2.97379 -0.00001 -0.00225 -0.00023 -0.00248 -2.97627 D83 -3.14000 -0.00000 -0.00003 -0.00002 -0.00005 -3.14005 D84 0.01407 -0.00000 -0.00019 -0.00003 -0.00022 0.01384 D85 0.00443 -0.00000 -0.00006 -0.00000 -0.00006 0.00437 D86 -3.12469 -0.00000 -0.00022 -0.00002 -0.00024 -3.12493 D87 3.14011 0.00000 0.00004 0.00002 0.00006 3.14016 D88 0.00074 0.00000 -0.00001 0.00002 0.00001 0.00075 D89 -0.00425 0.00000 0.00006 0.00000 0.00007 -0.00418 D90 3.13957 0.00000 0.00002 0.00000 0.00002 3.13959 D91 -0.00160 0.00000 0.00001 -0.00000 0.00001 -0.00159 D92 -3.13904 -0.00000 -0.00003 -0.00000 -0.00004 -3.13908 D93 3.12778 0.00000 0.00016 0.00001 0.00018 3.12796 D94 -0.00966 0.00000 0.00012 0.00001 0.00013 -0.00953 D95 -0.00146 0.00000 0.00004 0.00000 0.00004 -0.00142 D96 -3.14121 0.00000 0.00002 0.00001 0.00003 -3.14118 D97 3.13600 0.00000 0.00008 0.00001 0.00009 3.13609 D98 -0.00375 0.00000 0.00007 0.00001 0.00008 -0.00367 D99 0.00164 -0.00000 -0.00003 -0.00000 -0.00004 0.00160 D100 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D101 3.14139 -0.00000 -0.00002 -0.00001 -0.00003 3.14136 D102 -0.00194 0.00000 0.00001 -0.00000 0.00001 -0.00193 D103 0.00124 -0.00000 -0.00002 -0.00000 -0.00002 0.00122 D104 3.14058 -0.00000 0.00003 0.00000 0.00003 3.14061 D105 -3.13861 -0.00000 -0.00005 -0.00001 -0.00005 -3.13867 D106 0.00073 -0.00000 -0.00000 -0.00000 -0.00001 0.00072 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007973 0.000006 NO RMS Displacement 0.001304 0.000004 NO Predicted change in Energy=-2.753744D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175582 5.335938 7.760518 2 9 0 -0.067555 7.410010 1.238983 3 9 0 2.956227 10.138333 4.858394 4 8 0 2.663251 5.908997 5.074439 5 1 0 1.714138 5.734403 5.011425 6 7 0 4.856800 6.187703 1.575633 7 7 0 4.826081 8.204355 2.601792 8 7 0 4.673004 7.208492 3.502568 9 7 0 1.853788 7.717209 8.778313 10 7 0 -0.039622 9.147663 15.997056 11 6 0 4.935503 7.540389 1.465884 12 6 0 4.682771 6.018204 2.873552 13 6 0 4.379154 7.497623 4.881031 14 6 0 2.868864 7.301641 5.168406 15 6 0 2.037901 8.089316 4.107511 16 6 0 1.298975 7.385851 3.153045 17 6 0 0.639239 8.098444 2.160518 18 6 0 0.648148 9.496037 2.126948 19 6 0 1.413647 10.183301 3.053552 20 6 0 2.106213 9.478949 4.001970 21 6 0 2.505593 7.832676 6.497050 22 6 0 2.166477 7.108236 7.623372 23 6 0 1.766796 5.493377 9.387469 24 6 0 1.638307 6.840761 9.765421 25 6 0 1.281983 7.313183 11.110206 26 6 0 1.228048 6.438050 12.204160 27 6 0 0.887508 6.905782 13.464481 28 6 0 0.597179 8.265448 13.643667 29 6 0 0.651549 9.150636 12.556975 30 6 0 0.992740 8.672455 11.301963 31 6 0 0.246129 8.751913 14.941546 32 1 0 5.085560 8.051037 0.524409 33 1 0 4.561130 5.082886 3.398863 34 1 0 1.270390 6.302979 3.127076 35 1 0 0.015424 9.997963 1.394138 36 1 0 2.507144 8.910409 6.619810 37 1 0 1.621581 4.615463 10.003561 38 1 0 1.462319 5.385421 12.085118 39 1 0 0.848686 6.227164 14.309979 40 1 0 0.425551 10.201810 12.702690 41 1 0 1.037405 9.346567 10.453441 42 1 0 4.673537 8.526672 5.074406 43 1 0 4.941854 6.822256 5.529661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.201656 0.000000 3 F 5.665221 5.448590 0.000000 4 O 2.789487 4.941767 4.244973 0.000000 5 H 2.815886 4.495932 4.578297 0.967094 0.000000 6 N 6.794647 5.084943 5.476876 4.138959 4.678299 7 N 6.470348 5.141586 3.511250 4.007553 4.646631 8 N 5.279556 5.257121 3.656440 2.863315 3.633796 9 N 2.609581 7.786362 4.737402 4.200422 4.259163 10 N 9.342213 14.860045 11.576975 11.708888 11.636585 11 C 7.217976 5.009898 4.709137 4.565768 5.119535 12 C 5.534792 5.212921 4.888355 2.989028 3.669309 13 C 4.221381 5.748514 2.999764 2.346372 3.198165 14 C 3.326210 4.906594 2.854919 1.410874 1.953016 15 C 4.576516 3.622549 2.367619 2.465725 2.543128 16 C 5.118534 2.351940 3.637424 2.781026 2.520559 17 C 6.430536 1.350084 4.099770 4.169082 3.856394 18 C 7.167746 2.377440 3.633258 5.061146 4.858645 19 C 6.799485 3.630119 2.374664 4.890314 4.869934 20 C 5.594285 4.079200 1.375053 3.768957 3.897993 21 C 2.817616 5.869158 2.864318 2.397754 2.690025 22 C 1.777620 6.770701 4.177355 2.860423 2.985681 23 C 1.684893 8.569490 6.595672 4.424772 4.382993 24 C 2.563746 8.714021 6.057211 4.891218 4.881624 25 C 3.991044 9.963517 7.061850 6.349026 6.314620 26 C 4.675300 11.084151 8.404700 7.291956 7.243399 27 C 6.054647 12.273109 9.423042 8.633635 8.573774 28 C 6.759056 12.451901 9.287294 9.124319 9.064733 29 C 6.315109 11.473615 8.096619 8.399019 8.350753 30 C 5.007324 10.197134 6.893741 7.014938 6.980217 31 C 8.182838 13.771686 10.532652 10.549145 10.481780 32 H 8.258390 5.241768 5.260636 5.581997 6.071787 33 H 4.977841 5.612959 5.501226 2.663073 3.336195 34 H 4.819058 2.565250 4.533150 2.426419 2.017663 35 H 8.181170 2.593927 4.546327 6.105345 5.843658 36 H 3.766695 6.150900 2.193641 3.379500 3.647297 37 H 2.420175 9.353101 7.665254 5.201399 5.116836 38 H 4.383305 11.139036 8.777669 7.132040 7.086772 39 H 6.741690 13.156350 10.443727 9.417488 9.351734 40 H 7.152929 11.809059 8.242653 9.034698 8.987421 41 H 4.963107 9.480370 5.967690 6.587407 6.566676 42 H 4.861662 6.199626 2.365009 3.300527 4.069248 43 H 3.852028 6.621899 3.922968 2.496657 3.445307 6 7 8 9 10 6 N 0.000000 7 N 2.262925 0.000000 8 N 2.188349 1.351507 0.000000 9 N 7.952111 6.871771 6.003354 0.000000 10 N 15.514953 14.282787 13.493757 7.598780 0.000000 11 C 1.359411 1.320270 2.080179 7.937245 15.443127 12 C 1.320458 2.207633 1.346307 6.764316 14.294086 13 C 3.587435 2.427785 1.438786 4.649140 12.075357 14 C 4.254500 3.351581 2.457359 3.772864 11.363395 15 C 4.239426 3.170863 2.843514 4.689216 12.116001 16 C 4.072089 3.662554 3.396718 5.662266 13.033206 17 C 4.666996 4.211364 4.343314 6.739116 13.892858 18 C 5.381615 4.398755 4.829561 6.989882 13.891519 19 C 5.477623 3.970519 4.435596 6.248858 13.065942 20 C 4.927996 3.314027 3.463061 5.097146 12.190014 21 C 5.696882 4.549268 3.748893 2.375362 9.922572 22 C 6.682841 5.787161 4.824288 1.342577 8.896332 23 C 8.429413 7.921744 6.783784 2.307394 7.765539 24 C 8.823708 7.958572 6.969070 1.337526 6.853504 25 C 10.244711 9.260017 8.329834 2.434733 5.384539 26 C 11.233704 10.405342 9.390368 3.710017 4.830637 27 C 12.554507 11.627410 10.661207 4.853070 3.507070 28 C 12.965294 11.824142 10.980500 5.054830 2.592732 29 C 12.126541 10.836412 10.095856 4.216442 3.508829 30 C 10.756693 9.518749 8.747462 2.832438 4.830683 31 C 14.369450 13.173659 12.362426 6.452954 1.162916 32 H 2.151608 2.099133 3.122422 8.870328 16.336245 33 H 2.152257 3.232504 2.131072 6.573267 14.014414 34 H 3.909297 4.066213 3.541007 5.854646 13.245556 35 H 6.163598 5.274265 5.824059 7.944020 14.627756 36 H 6.194976 4.692595 4.159888 2.551419 9.719828 37 H 9.163436 8.828088 7.635305 3.343050 7.695611 38 H 11.073186 10.449629 9.343032 4.065150 5.631479 39 H 13.350285 12.522403 11.506022 5.816338 3.487784 40 H 12.631723 11.197438 10.566128 4.859407 3.490052 41 H 10.167678 8.792445 8.130411 2.475347 5.650772 42 H 4.212574 2.498195 2.051408 4.724949 11.912338 43 H 4.005525 3.239755 2.081001 4.570649 11.823239 11 12 13 14 15 11 C 0.000000 12 C 2.088647 0.000000 13 C 3.460431 2.512138 0.000000 14 C 4.246960 3.194343 1.549829 0.000000 15 C 3.959244 3.578757 2.535725 1.560906 0.000000 16 C 4.011824 3.660417 3.533544 2.556037 1.397098 17 C 4.387691 4.602822 4.663598 3.827991 2.397316 18 C 4.758464 5.378748 5.049658 4.358603 2.798734 19 C 4.680721 5.297887 4.398498 3.859304 2.425964 20 C 4.265517 4.459679 3.140806 2.585127 1.395309 21 C 5.594866 4.600234 2.496800 1.476231 2.448366 22 C 6.765273 5.484587 3.545137 2.560783 3.652441 23 C 8.773966 7.156080 5.581165 4.720685 5.889852 24 C 8.957862 7.579131 5.639235 4.781132 5.807797 25 C 10.315657 9.004710 6.959103 6.150066 7.086009 26 C 11.413630 9.958495 8.042411 7.275981 8.302906 27 C 12.678932 11.285371 9.285337 8.538579 9.501423 28 C 12.947786 11.736164 9.574794 8.827204 9.645982 29 C 11.998228 10.946761 8.691813 7.932605 8.627967 30 C 10.657176 9.575985 7.353665 6.558924 7.293322 31 C 14.319619 13.145092 10.948475 10.222343 11.001172 32 H 1.081505 3.132590 4.448082 5.200197 4.704074 33 H 3.148949 1.079615 2.839170 3.304227 3.988419 34 H 4.209964 3.433616 3.764034 2.778394 2.177459 35 H 5.500181 6.309617 6.119825 5.445858 3.885324 36 H 5.859764 5.208901 2.919544 2.196713 2.684404 37 H 9.614010 7.885150 6.492408 5.670096 6.855974 38 H 11.378709 9.778787 8.054080 7.313766 8.443018 39 H 13.542430 12.063819 10.148070 9.423586 10.438974 40 H 12.397122 11.499497 9.171802 8.434820 8.996633 41 H 9.961608 9.045519 6.755563 5.955464 6.546181 42 H 3.750042 3.337103 1.087657 2.183205 2.841257 43 H 4.126747 2.787210 1.092461 2.158147 3.472879 16 17 18 19 20 16 C 0.000000 17 C 1.388579 0.000000 18 C 2.435023 1.398024 0.000000 19 C 2.801567 2.396633 1.384527 0.000000 20 C 2.398618 2.729241 2.375280 1.369400 0.000000 21 C 3.583009 4.728576 5.031368 4.309926 3.015815 22 C 4.562177 5.758103 6.182038 5.559320 4.328794 23 C 6.532103 7.764444 8.365873 7.889145 6.708471 24 C 6.643477 7.772674 8.147219 7.501482 6.355811 25 C 7.957511 9.007035 9.266365 8.553630 7.476424 26 C 9.100881 10.196978 10.546932 9.889134 8.791709 27 C 10.330803 11.369418 11.632127 10.927324 9.881576 28 C 10.550799 11.484441 11.582390 10.793300 9.834230 29 C 9.589971 10.449574 10.435745 9.589695 8.684005 30 C 8.255543 9.166268 9.218347 8.396195 7.428334 31 C 11.913999 12.803759 12.842479 12.030643 11.120378 32 H 4.657298 4.738025 4.934247 4.942273 4.796757 33 H 4.000716 5.099835 6.033664 6.003343 5.071067 34 H 1.083560 2.134545 3.403389 3.883662 3.398650 35 H 3.400645 2.141180 1.090541 2.177850 3.382538 36 H 3.975225 4.902412 4.897411 3.941343 2.708702 37 H 7.396533 8.637678 9.317114 8.907676 7.739991 38 H 9.154799 10.321611 10.803943 10.226985 9.083438 39 H 11.225974 12.294509 12.615545 11.944762 10.881660 40 H 9.994410 10.752079 10.601603 9.699615 8.890988 41 H 7.563637 8.395768 8.336926 7.456543 6.540745 42 H 4.047317 4.994967 5.082414 4.177937 2.940766 43 H 4.385944 5.611798 6.096185 5.465893 4.175250 21 22 23 24 25 21 C 0.000000 22 C 1.381454 0.000000 23 C 3.791130 2.424779 0.000000 24 C 3.523965 2.222359 1.405276 0.000000 25 C 4.800865 3.603102 2.552364 1.469216 0.000000 26 C 6.012338 4.723708 3.019338 2.505581 1.401964 27 C 7.212658 5.982918 4.403415 3.775046 2.421611 28 C 7.409687 6.328174 5.212255 4.260807 2.791808 29 C 6.472804 5.550392 4.966396 3.755262 2.422152 30 C 5.106969 4.166110 3.790908 2.476453 1.402873 31 C 8.789749 7.742421 6.616514 5.690600 4.221623 32 H 6.509712 7.733382 9.803553 9.937033 11.272565 33 H 4.624429 5.261452 6.621194 7.222609 8.671323 34 H 3.901593 4.654899 6.332014 6.670247 8.046801 35 H 6.076934 7.195895 9.340875 9.092857 10.159438 36 H 1.084703 2.090698 4.459166 3.864349 4.920956 37 H 4.840202 3.489431 1.082307 2.238066 2.935589 38 H 6.189021 4.834368 2.716923 2.744081 2.167774 39 H 8.146463 6.871941 5.060877 4.653279 3.406718 40 H 6.960556 6.196814 5.912611 4.625471 3.407880 41 H 4.483354 3.780770 4.063912 2.667118 2.150769 42 H 2.684311 3.846367 6.021008 5.836141 7.028946 43 H 2.809298 3.488284 5.170067 5.371724 6.691647 26 27 28 29 30 26 C 0.000000 27 C 1.386777 0.000000 28 C 2.410303 1.401816 0.000000 29 C 2.795524 2.432820 1.402645 0.000000 30 C 2.421135 2.794404 2.409503 1.385686 0.000000 31 C 3.716370 2.449752 1.429816 2.451433 3.716222 32 H 12.405592 13.652133 13.867461 12.870596 11.545259 33 H 9.512053 10.868998 11.436678 10.756507 9.384956 34 H 9.078188 10.362042 10.719290 9.869910 8.515884 35 H 11.445524 12.490608 12.385113 11.213008 10.043759 36 H 6.239681 7.313773 7.307429 6.225020 4.926723 37 H 2.884324 4.214546 5.255679 5.294212 4.305865 38 H 1.084934 2.131795 3.387048 3.880315 3.411514 39 H 2.150084 1.084848 2.159126 3.414465 3.879221 40 H 3.880519 3.414313 2.159721 1.085023 2.150039 41 H 3.400123 3.878952 3.397082 2.147588 1.084625 42 H 8.189452 9.346372 9.493006 8.517897 7.235467 43 H 7.647804 8.911008 9.316442 8.556355 7.234514 31 32 33 34 35 31 C 0.000000 32 H 15.223835 0.000000 33 H 12.857469 4.165025 0.000000 34 H 12.109008 4.938128 3.520152 0.000000 35 H 13.606547 5.500293 6.988586 4.269768 0.000000 36 H 8.624883 6.673879 5.407706 4.530722 5.890593 37 H 6.586788 10.660987 7.244409 7.089224 10.279748 38 H 4.579472 12.404974 9.227415 9.006957 11.733120 39 H 2.671387 14.536834 11.582058 11.191108 13.480808 40 H 2.673363 13.215599 11.395946 10.373380 11.317822 41 H 4.595957 10.800539 8.964523 7.936834 9.140007 42 H 10.817261 4.593307 3.831415 4.507585 6.116133 43 H 10.693782 5.155880 2.776807 4.418338 7.173379 36 37 38 39 40 36 H 0.000000 37 H 5.539003 0.000000 38 H 6.586866 2.225102 0.000000 39 H 8.311979 4.662637 2.456640 0.000000 40 H 6.557605 6.318470 4.965268 4.308158 0.000000 41 H 4.128813 4.788215 4.305067 4.963786 2.482927 42 H 2.688640 6.993466 8.326432 10.257340 8.890568 43 H 3.387716 5.992489 7.559476 9.705779 9.125279 41 42 43 41 H 0.000000 42 H 6.544288 0.000000 43 H 6.772036 1.784457 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400991 0.0577979 0.0549467 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1962024037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1514213749 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89703.chk" B after Tr= 0.002013 -0.001082 0.000558 Rot= 1.000000 0.000018 -0.000007 -0.000076 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2540 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2540 366. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026708 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000003303 -0.000003430 0.000016490 2 9 0.000005041 -0.000002184 0.000000026 3 9 -0.000003097 -0.000009641 -0.000002941 4 8 -0.000013105 -0.000020551 0.000015476 5 1 0.000009725 0.000001908 -0.000012987 6 7 0.000011499 0.000003196 -0.000012314 7 7 0.000004889 -0.000010316 -0.000008435 8 7 0.000006290 -0.000010581 0.000000738 9 7 0.000001228 0.000004332 -0.000012127 10 7 0.000003782 0.000001361 0.000004638 11 6 -0.000008030 0.000015443 -0.000011071 12 6 -0.000012668 0.000004835 0.000017775 13 6 -0.000016482 -0.000003541 0.000008299 14 6 0.000002095 0.000037308 -0.000005032 15 6 0.000002425 -0.000031071 0.000017204 16 6 0.000010170 0.000018158 0.000005713 17 6 -0.000011494 -0.000003224 -0.000012739 18 6 0.000003785 0.000000413 0.000005665 19 6 0.000000345 0.000003714 0.000007244 20 6 0.000008335 0.000018031 -0.000005478 21 6 0.000000503 -0.000015291 -0.000012523 22 6 -0.000001702 0.000006500 0.000000762 23 6 0.000007030 0.000003542 -0.000020950 24 6 -0.000007633 -0.000006399 0.000021935 25 6 0.000000892 0.000004916 -0.000002007 26 6 0.000000454 -0.000005142 -0.000009835 27 6 -0.000002185 0.000004752 0.000009643 28 6 0.000005494 -0.000005457 -0.000003200 29 6 -0.000002233 0.000006882 0.000005023 30 6 0.000005934 -0.000007954 -0.000003778 31 6 -0.000007341 -0.000003082 -0.000004169 32 1 0.000000834 -0.000000440 -0.000002471 33 1 0.000000217 0.000003048 0.000004118 34 1 -0.000005942 -0.000002089 -0.000000571 35 1 -0.000003630 -0.000000763 0.000000455 36 1 0.000002596 0.000003277 0.000001687 37 1 0.000001114 -0.000002359 -0.000000905 38 1 -0.000003068 0.000000236 0.000001468 39 1 0.000000139 -0.000000692 -0.000002093 40 1 0.000001251 -0.000002116 -0.000000781 41 1 -0.000000746 0.000000972 0.000001055 42 1 0.000005097 0.000000089 -0.000001186 43 1 0.000001496 0.000003409 0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037308 RMS 0.000008797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021367 RMS 0.000004631 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.03D-08 DEPred=-2.75D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.04D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00409 0.00523 0.01013 0.01178 Eigenvalues --- 0.01301 0.01527 0.01560 0.01741 0.01793 Eigenvalues --- 0.01820 0.01864 0.02001 0.02026 0.02062 Eigenvalues --- 0.02063 0.02123 0.02126 0.02130 0.02165 Eigenvalues --- 0.02166 0.02179 0.02195 0.02200 0.02220 Eigenvalues --- 0.02283 0.02334 0.02377 0.02430 0.02471 Eigenvalues --- 0.02504 0.02544 0.02641 0.03485 0.05496 Eigenvalues --- 0.05528 0.06132 0.06470 0.07180 0.07493 Eigenvalues --- 0.07919 0.08440 0.09384 0.12104 0.12848 Eigenvalues --- 0.15645 0.15790 0.15955 0.15999 0.16001 Eigenvalues --- 0.16003 0.16008 0.16040 0.16088 0.16124 Eigenvalues --- 0.16308 0.16540 0.20325 0.22051 0.22640 Eigenvalues --- 0.22736 0.23000 0.23600 0.23675 0.23859 Eigenvalues --- 0.24009 0.24191 0.24818 0.24985 0.25048 Eigenvalues --- 0.25113 0.25158 0.25662 0.25897 0.26488 Eigenvalues --- 0.27327 0.28987 0.32583 0.33463 0.34380 Eigenvalues --- 0.34666 0.34904 0.34989 0.35259 0.35306 Eigenvalues --- 0.35323 0.35382 0.35407 0.35610 0.35735 Eigenvalues --- 0.35853 0.35945 0.36485 0.36907 0.40344 Eigenvalues --- 0.40847 0.41313 0.41599 0.42147 0.42334 Eigenvalues --- 0.43282 0.44419 0.44682 0.45404 0.45724 Eigenvalues --- 0.46406 0.46536 0.46869 0.47626 0.48663 Eigenvalues --- 0.49187 0.49996 0.51512 0.52244 0.53906 Eigenvalues --- 0.53944 0.54649 0.55936 0.56930 0.57550 Eigenvalues --- 0.60781 0.75344 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.90997902D-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: 2.52650 -1.52650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00214479 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35921 0.00000 0.00009 -0.00000 0.00008 3.35930 R2 3.18399 -0.00001 0.00004 -0.00004 -0.00000 3.18398 R3 2.55129 -0.00000 -0.00001 -0.00000 -0.00001 2.55128 R4 2.59847 -0.00001 0.00011 -0.00002 0.00009 2.59856 R5 1.82754 -0.00001 -0.00001 -0.00001 -0.00002 1.82753 R6 2.66616 0.00002 0.00002 0.00004 0.00006 2.66622 R7 2.56891 0.00000 -0.00000 0.00000 0.00000 2.56891 R8 2.49530 0.00002 -0.00004 0.00002 -0.00002 2.49529 R9 2.55398 0.00001 -0.00002 0.00001 -0.00001 2.55397 R10 2.49495 -0.00000 0.00000 -0.00000 0.00000 2.49495 R11 2.54415 -0.00001 0.00002 -0.00001 0.00000 2.54416 R12 2.71891 0.00001 -0.00002 0.00001 -0.00001 2.71890 R13 2.53710 -0.00000 -0.00005 0.00001 -0.00005 2.53705 R14 2.52756 0.00001 0.00002 -0.00000 0.00002 2.52758 R15 2.19759 0.00000 0.00000 0.00000 0.00001 2.19760 R16 2.04375 0.00000 -0.00001 0.00000 -0.00000 2.04374 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04017 R18 2.92875 -0.00001 -0.00007 0.00001 -0.00006 2.92870 R19 2.05537 0.00000 -0.00002 0.00001 -0.00001 2.05536 R20 2.06445 -0.00000 -0.00000 -0.00000 -0.00001 2.06445 R21 2.94969 -0.00002 0.00008 -0.00008 0.00000 2.94969 R22 2.78967 -0.00001 0.00007 -0.00002 0.00005 2.78972 R23 2.64013 -0.00001 0.00002 -0.00002 0.00000 2.64014 R24 2.63675 0.00001 -0.00002 0.00002 -0.00001 2.63675 R25 2.62403 0.00000 -0.00002 0.00001 -0.00001 2.62402 R26 2.04763 0.00000 -0.00001 0.00001 -0.00001 2.04763 R27 2.64188 0.00000 0.00004 -0.00000 0.00004 2.64192 R28 2.61638 0.00001 -0.00002 0.00001 -0.00000 2.61637 R29 2.06082 0.00000 -0.00001 0.00000 -0.00001 2.06082 R30 2.58779 -0.00000 -0.00004 -0.00000 -0.00004 2.58775 R31 2.61057 -0.00000 0.00003 -0.00001 0.00001 2.61058 R32 2.04979 0.00000 -0.00001 0.00001 -0.00001 2.04978 R33 2.65559 0.00000 -0.00002 0.00001 -0.00001 2.65558 R34 2.04526 0.00000 -0.00002 0.00000 -0.00002 2.04525 R35 2.77642 -0.00000 0.00005 -0.00001 0.00004 2.77645 R36 2.64933 -0.00000 0.00001 -0.00000 0.00001 2.64934 R37 2.65105 -0.00000 0.00003 -0.00000 0.00002 2.65107 R38 2.62063 0.00001 -0.00001 0.00001 -0.00001 2.62062 R39 2.05023 -0.00000 -0.00001 -0.00000 -0.00001 2.05022 R40 2.64905 -0.00000 0.00001 -0.00000 0.00001 2.64906 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00001 2.05006 R42 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R43 2.70196 0.00000 -0.00003 0.00000 -0.00002 2.70194 R44 2.61857 0.00000 -0.00002 0.00000 -0.00001 2.61855 R45 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05039 R46 2.04964 0.00000 -0.00001 0.00000 -0.00001 2.04964 A1 1.55089 0.00000 -0.00002 -0.00000 -0.00002 1.55087 A2 1.90241 0.00000 0.00002 0.00000 0.00002 1.90243 A3 1.78719 0.00000 0.00000 -0.00001 -0.00000 1.78719 A4 1.78467 0.00001 -0.00002 0.00001 -0.00000 1.78467 A5 1.91691 -0.00001 0.00001 -0.00001 -0.00000 1.91691 A6 2.11019 0.00001 -0.00002 0.00001 -0.00001 2.11017 A7 2.24821 -0.00000 0.00006 -0.00002 0.00004 2.24825 A8 1.95537 0.00000 0.00005 -0.00001 0.00005 1.95542 A9 2.01104 -0.00001 0.00001 -0.00000 0.00000 2.01104 A10 2.15094 0.00000 0.00002 -0.00001 0.00001 2.15095 A11 2.12118 0.00001 -0.00003 0.00001 -0.00001 2.12116 A12 1.92486 0.00000 -0.00000 0.00001 0.00001 1.92486 A13 2.21971 0.00001 0.00000 0.00001 0.00001 2.21972 A14 2.13861 -0.00001 0.00000 -0.00002 -0.00002 2.13860 A15 1.92972 -0.00000 -0.00001 -0.00002 -0.00002 1.92969 A16 1.88093 -0.00000 -0.00000 -0.00001 -0.00001 1.88092 A17 1.91709 0.00000 0.00002 0.00001 0.00003 1.91712 A18 1.92882 0.00000 0.00001 0.00002 0.00003 1.92885 A19 1.88985 0.00000 -0.00005 0.00002 -0.00004 1.88981 A20 1.91763 -0.00000 0.00003 -0.00002 0.00001 1.91764 A21 1.82811 -0.00000 -0.00010 0.00003 -0.00007 1.82805 A22 1.95547 0.00000 -0.00003 -0.00000 -0.00003 1.95544 A23 1.95968 0.00000 0.00009 -0.00002 0.00007 1.95975 A24 1.90598 0.00000 0.00007 -0.00002 0.00005 1.90603 A25 1.94035 0.00000 0.00014 -0.00005 0.00009 1.94044 A26 1.87464 -0.00000 -0.00016 0.00005 -0.00010 1.87453 A27 2.08496 0.00001 -0.00004 0.00004 0.00000 2.08496 A28 2.12695 -0.00001 0.00004 -0.00003 0.00002 2.12696 A29 2.06654 -0.00000 -0.00001 -0.00001 -0.00002 2.06652 A30 2.07284 0.00001 0.00000 0.00001 0.00001 2.07285 A31 2.13356 0.00000 -0.00007 0.00002 -0.00005 2.13351 A32 2.07509 -0.00001 0.00006 -0.00003 0.00004 2.07513 A33 2.06569 -0.00000 0.00002 -0.00001 0.00001 2.06570 A34 2.09060 0.00001 -0.00002 0.00002 -0.00000 2.09060 A35 2.12605 -0.00001 -0.00000 -0.00001 -0.00001 2.12604 A36 2.07566 0.00000 -0.00002 0.00001 -0.00001 2.07565 A37 2.06298 -0.00000 -0.00002 -0.00001 -0.00002 2.06295 A38 2.14366 0.00000 0.00003 -0.00000 0.00003 2.14369 A39 2.08039 -0.00000 0.00002 -0.00002 0.00000 2.08039 A40 2.04962 -0.00001 0.00001 -0.00002 -0.00001 2.04961 A41 2.09133 0.00001 -0.00004 0.00002 -0.00001 2.09132 A42 2.14110 0.00000 0.00002 0.00001 0.00003 2.14112 A43 2.22128 0.00001 -0.00003 0.00003 -0.00000 2.22128 A44 2.04757 -0.00001 -0.00004 -0.00000 -0.00004 2.04753 A45 2.01431 -0.00001 0.00008 -0.00003 0.00004 2.01435 A46 1.96823 -0.00000 -0.00003 0.00001 -0.00002 1.96821 A47 2.19504 0.00000 -0.00004 0.00002 -0.00002 2.19501 A48 2.11844 -0.00000 0.00007 -0.00002 0.00004 2.11849 A49 1.95140 0.00001 0.00002 0.00002 0.00004 1.95143 A50 2.10183 -0.00000 -0.00007 -0.00001 -0.00008 2.10175 A51 2.22985 -0.00000 0.00005 -0.00000 0.00005 2.22989 A52 1.99881 -0.00001 -0.00003 -0.00001 -0.00004 1.99877 A53 2.09888 -0.00000 -0.00002 -0.00000 -0.00002 2.09886 A54 2.18542 0.00001 0.00005 0.00001 0.00006 2.18548 A55 2.12096 0.00000 0.00009 -0.00001 0.00008 2.12104 A56 2.07907 -0.00000 -0.00004 0.00000 -0.00003 2.07904 A57 2.08315 0.00000 -0.00005 0.00001 -0.00005 2.08310 A58 2.10373 -0.00000 0.00003 -0.00001 0.00002 2.10375 A59 2.10797 0.00000 0.00006 0.00001 0.00007 2.10804 A60 2.07143 -0.00000 -0.00009 -0.00000 -0.00009 2.07134 A61 2.08767 -0.00000 0.00002 -0.00000 0.00001 2.08768 A62 2.10146 -0.00000 -0.00000 -0.00001 -0.00001 2.10145 A63 2.09405 0.00000 -0.00001 0.00001 -0.00000 2.09404 A64 2.10024 0.00000 -0.00003 0.00001 -0.00002 2.10021 A65 2.09079 -0.00000 0.00001 -0.00000 0.00001 2.09080 A66 2.09215 -0.00000 0.00002 -0.00000 0.00002 2.09217 A67 2.08685 -0.00000 0.00001 -0.00001 0.00001 2.08685 A68 2.09356 0.00000 -0.00001 0.00001 0.00000 2.09356 A69 2.10277 0.00000 -0.00001 -0.00000 -0.00001 2.10277 A70 2.10473 0.00000 0.00003 0.00000 0.00003 2.10476 A71 2.07919 0.00000 -0.00003 0.00001 -0.00002 2.07917 A72 2.09926 -0.00000 0.00000 -0.00001 -0.00001 2.09925 A73 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A74 3.14135 0.00001 -0.00012 0.00009 -0.00004 3.14131 D1 -0.00813 0.00000 -0.00006 0.00013 0.00007 -0.00806 D2 3.07538 0.00000 -0.00010 0.00016 0.00005 3.07543 D3 0.00115 -0.00000 0.00008 -0.00013 -0.00005 0.00110 D4 3.12778 0.00000 0.00032 -0.00003 0.00029 3.12807 D5 -2.88420 0.00001 -0.00085 0.00052 -0.00034 -2.88453 D6 -0.82015 0.00001 -0.00084 0.00051 -0.00033 -0.82048 D7 1.29131 0.00001 -0.00101 0.00057 -0.00044 1.29087 D8 0.00336 0.00001 -0.00011 0.00008 -0.00003 0.00332 D9 3.13580 0.00000 -0.00000 0.00006 0.00006 3.13586 D10 -0.01078 -0.00000 0.00015 -0.00019 -0.00004 -0.01082 D11 3.13034 -0.00000 -0.00004 0.00002 -0.00001 3.13033 D12 -0.01174 0.00000 0.00006 -0.00018 -0.00011 -0.01186 D13 -3.03005 0.00000 -0.00038 0.00001 -0.00037 -3.03041 D14 0.00518 -0.00000 0.00003 0.00006 0.00009 0.00527 D15 -3.12744 0.00000 -0.00008 0.00008 0.00000 -3.12744 D16 0.01494 0.00000 -0.00014 0.00024 0.00010 0.01504 D17 -3.12621 -0.00000 0.00003 0.00004 0.00007 -3.12614 D18 3.02069 0.00000 0.00034 0.00003 0.00037 3.02107 D19 -0.12045 -0.00000 0.00052 -0.00017 0.00035 -0.12010 D20 1.75447 0.00000 0.00020 -0.00009 0.00010 1.75457 D21 -0.35530 -0.00000 0.00019 -0.00010 0.00009 -0.35522 D22 -2.44407 0.00000 0.00014 -0.00008 0.00006 -2.44401 D23 -1.23811 0.00000 -0.00034 0.00014 -0.00020 -1.23831 D24 2.93530 -0.00000 -0.00035 0.00013 -0.00021 2.93509 D25 0.84654 0.00000 -0.00039 0.00015 -0.00024 0.84630 D26 0.01308 -0.00000 0.00001 -0.00009 -0.00007 0.01301 D27 -3.07330 -0.00000 0.00006 -0.00012 -0.00006 -3.07336 D28 -0.01242 0.00000 0.00005 -0.00002 0.00004 -0.01239 D29 -3.14082 0.00000 -0.00018 0.00001 -0.00017 -3.14100 D30 1.20746 0.00000 -0.00003 -0.00005 -0.00008 1.20738 D31 -0.88990 -0.00000 0.00003 -0.00006 -0.00003 -0.88993 D32 -2.95529 0.00000 0.00009 -0.00009 0.00001 -2.95528 D33 -2.99468 -0.00000 -0.00003 -0.00006 -0.00009 -2.99477 D34 1.19115 -0.00000 0.00003 -0.00007 -0.00004 1.19111 D35 -0.87425 0.00000 0.00010 -0.00009 0.00000 -0.87425 D36 -0.89355 -0.00000 -0.00002 -0.00006 -0.00008 -0.89363 D37 -2.99090 -0.00000 0.00004 -0.00007 -0.00003 -2.99093 D38 1.22689 0.00000 0.00010 -0.00010 0.00001 1.22690 D39 -0.08517 -0.00000 0.00022 -0.00000 0.00022 -0.08495 D40 -3.12068 -0.00000 0.00025 -0.00001 0.00024 -3.12044 D41 1.93206 0.00000 0.00012 0.00003 0.00015 1.93221 D42 -1.10345 0.00000 0.00016 0.00001 0.00017 -1.10328 D43 -2.24508 0.00000 0.00024 -0.00001 0.00023 -2.24485 D44 1.00260 0.00000 0.00027 -0.00002 0.00025 1.00285 D45 0.14440 -0.00000 0.00017 0.00001 0.00018 0.14457 D46 -3.00500 -0.00000 0.00023 -0.00004 0.00019 -3.00481 D47 -1.89726 -0.00000 0.00015 0.00001 0.00016 -1.89710 D48 1.23653 -0.00000 0.00021 -0.00003 0.00017 1.23670 D49 2.30173 -0.00000 0.00008 0.00003 0.00010 2.30184 D50 -0.84767 -0.00000 0.00014 -0.00002 0.00012 -0.84755 D51 -3.06534 -0.00000 0.00013 -0.00007 0.00006 -3.06528 D52 0.01293 0.00000 0.00010 -0.00001 0.00008 0.01301 D53 -0.02616 -0.00000 0.00010 -0.00006 0.00005 -0.02612 D54 3.05211 0.00000 0.00007 -0.00000 0.00007 3.05217 D55 0.01853 0.00000 -0.00013 -0.00002 -0.00014 0.01839 D56 3.10878 0.00001 -0.00030 0.00018 -0.00012 3.10866 D57 -3.01805 0.00000 -0.00009 -0.00004 -0.00013 -3.01818 D58 0.07220 0.00000 -0.00027 0.00017 -0.00010 0.07210 D59 3.13659 -0.00000 0.00009 -0.00003 0.00006 3.13665 D60 -0.04922 -0.00000 0.00007 -0.00006 0.00001 -0.04922 D61 0.05617 -0.00000 0.00013 -0.00009 0.00005 0.05622 D62 -3.12964 -0.00000 0.00011 -0.00012 -0.00001 -3.12965 D63 -3.10530 0.00000 -0.00011 0.00005 -0.00006 -3.10536 D64 0.08023 0.00000 -0.00011 0.00004 -0.00007 0.08016 D65 0.08113 0.00000 -0.00009 0.00008 -0.00001 0.08112 D66 -3.01653 0.00000 -0.00009 0.00007 -0.00001 -3.01654 D67 -0.03560 -0.00000 -0.00007 0.00002 -0.00005 -0.03565 D68 3.05991 -0.00000 -0.00007 0.00003 -0.00004 3.05987 D69 3.04834 0.00000 0.00007 0.00006 0.00013 3.04847 D70 -0.04072 -0.00000 0.00025 -0.00015 0.00010 -0.04062 D71 0.06343 -0.00000 0.00020 -0.00009 0.00011 0.06354 D72 -3.14090 0.00000 0.00015 -0.00006 0.00009 -3.14082 D73 -3.07048 -0.00000 0.00014 -0.00004 0.00009 -3.07039 D74 0.00837 0.00000 0.00009 -0.00001 0.00007 0.00844 D75 0.00612 0.00000 -0.00010 0.00012 0.00002 0.00614 D76 3.13377 0.00000 0.00015 0.00009 0.00024 3.13401 D77 -3.11915 -0.00000 -0.00036 0.00000 -0.00035 -3.11950 D78 0.00850 -0.00000 -0.00011 -0.00003 -0.00014 0.00836 D79 -2.98814 -0.00000 -0.00354 -0.00017 -0.00371 -2.99185 D80 0.15064 -0.00000 -0.00352 -0.00016 -0.00368 0.14696 D81 0.16814 -0.00001 -0.00380 -0.00014 -0.00394 0.16420 D82 -2.97627 -0.00001 -0.00378 -0.00013 -0.00391 -2.98018 D83 -3.14005 -0.00000 -0.00007 -0.00001 -0.00008 -3.14013 D84 0.01384 -0.00000 -0.00034 -0.00002 -0.00036 0.01348 D85 0.00437 -0.00000 -0.00009 -0.00001 -0.00011 0.00426 D86 -3.12493 -0.00000 -0.00036 -0.00003 -0.00039 -3.12532 D87 3.14016 0.00000 0.00008 0.00001 0.00009 3.14025 D88 0.00075 0.00000 0.00001 0.00001 0.00002 0.00077 D89 -0.00418 0.00000 0.00010 0.00002 0.00012 -0.00406 D90 3.13959 0.00000 0.00003 0.00001 0.00005 3.13964 D91 -0.00159 0.00000 0.00001 0.00000 0.00001 -0.00158 D92 -3.13908 -0.00000 -0.00006 -0.00000 -0.00006 -3.13914 D93 3.12796 0.00000 0.00027 0.00002 0.00029 3.12825 D94 -0.00953 0.00000 0.00020 0.00001 0.00021 -0.00931 D95 -0.00142 0.00000 0.00006 0.00001 0.00008 -0.00134 D96 -3.14118 -0.00000 0.00005 0.00001 0.00005 -3.14112 D97 3.13609 0.00000 0.00014 0.00002 0.00015 3.13624 D98 -0.00367 0.00000 0.00012 0.00001 0.00013 -0.00354 D99 0.00160 -0.00000 -0.00006 -0.00001 -0.00006 0.00154 D100 3.14150 -0.00000 -0.00000 -0.00001 -0.00001 3.14149 D101 3.14136 0.00000 -0.00004 -0.00000 -0.00004 3.14132 D102 -0.00193 0.00000 0.00001 -0.00000 0.00001 -0.00191 D103 0.00122 -0.00000 -0.00003 -0.00001 -0.00003 0.00119 D104 3.14061 -0.00000 0.00004 -0.00000 0.00004 3.14065 D105 -3.13867 -0.00000 -0.00008 -0.00001 -0.00009 -3.13876 D106 0.00072 -0.00000 -0.00001 -0.00000 -0.00002 0.00070 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.013154 0.000006 NO RMS Displacement 0.002145 0.000004 NO Predicted change in Energy=-3.455025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177104 5.335944 7.760779 2 9 0 -0.068129 7.408435 1.239389 3 9 0 2.955064 10.138523 4.858030 4 8 0 2.664044 5.909025 5.074419 5 1 0 1.715014 5.733904 5.011747 6 7 0 4.857770 6.188434 1.575705 7 7 0 4.825691 8.205181 2.601643 8 7 0 4.673011 7.209330 3.502490 9 7 0 1.853514 7.717114 8.778242 10 7 0 -0.039562 9.147928 15.996965 11 6 0 4.935785 7.541150 1.465836 12 6 0 4.683511 6.018985 2.873590 13 6 0 4.379104 7.498464 4.880936 14 6 0 2.868943 7.301808 5.168374 15 6 0 2.037507 8.089003 4.107493 16 6 0 1.298706 7.385110 3.153242 17 6 0 0.638596 8.097277 2.160666 18 6 0 0.647018 9.494886 2.126840 19 6 0 1.412394 10.182573 3.053228 20 6 0 2.105261 9.478642 4.001707 21 6 0 2.505330 7.832784 6.496978 22 6 0 2.166690 7.108260 7.623398 23 6 0 1.768032 5.493323 9.387664 24 6 0 1.638554 6.840650 9.765462 25 6 0 1.282030 7.313061 11.110219 26 6 0 1.224310 6.437325 12.203506 27 6 0 0.883742 6.905152 13.463782 28 6 0 0.597180 8.265531 13.643638 29 6 0 0.655250 9.151305 12.557612 30 6 0 0.996417 8.673018 11.302642 31 6 0 0.246184 8.752094 14.941481 32 1 0 5.085754 8.051792 0.524346 33 1 0 4.562223 5.083668 3.398980 34 1 0 1.270513 6.302225 3.127523 35 1 0 0.014032 9.996433 1.394004 36 1 0 2.506183 8.910535 6.619553 37 1 0 1.623690 4.615355 10.003868 38 1 0 1.455358 5.384042 12.084014 39 1 0 0.841939 6.226030 14.308728 40 1 0 0.432153 10.203030 12.703813 41 1 0 1.043953 9.347597 10.454652 42 1 0 4.673036 8.527660 5.074186 43 1 0 4.942104 6.823413 5.529628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.201723 0.000000 3 F 5.665328 5.448636 0.000000 4 O 2.789635 4.941706 4.245017 0.000000 5 H 2.815862 4.496035 4.578430 0.967085 0.000000 6 N 6.794693 5.085861 5.476965 4.139022 4.678664 7 N 6.470257 5.141985 3.511173 4.007452 4.646732 8 N 5.279409 5.257344 3.656364 2.863163 3.633797 9 N 2.609581 7.786032 4.737583 4.200529 4.258965 10 N 9.342355 14.859768 11.576915 11.709056 11.636542 11 C 7.218003 5.010793 4.709202 4.565798 5.119862 12 C 5.534730 5.213374 4.888367 2.988978 3.669463 13 C 4.221232 5.748639 2.999721 2.346312 3.198149 14 C 3.326234 4.906596 2.854940 1.410905 1.953051 15 C 4.576606 3.622554 2.367646 2.465725 2.543259 16 C 5.118600 2.351938 3.637459 2.780989 2.520681 17 C 6.430648 1.350080 4.099815 4.169034 3.856535 18 C 7.167930 2.377453 3.633282 5.061127 4.858835 19 C 6.799679 3.630125 2.374675 4.890302 4.870116 20 C 5.594438 4.079189 1.375099 3.768967 3.898145 21 C 2.817648 5.868986 2.864409 2.397855 2.689946 22 C 1.777664 6.770531 4.177474 2.860562 2.985563 23 C 1.684892 8.569336 6.595795 4.424898 4.382846 24 C 2.563773 8.713729 6.057397 4.891364 4.881449 25 C 3.991102 9.963198 7.062022 6.349185 6.314473 26 C 4.675327 11.082658 8.405379 7.292175 7.242720 27 C 6.054704 12.271721 9.423589 8.633837 8.573198 28 C 6.759192 12.451612 9.287337 9.124503 9.064670 29 C 6.315270 11.474452 8.096130 8.399155 8.351156 30 C 5.007482 10.198112 6.893259 7.015083 6.980697 31 C 8.182971 13.771403 10.532626 10.549313 10.481725 32 H 8.258453 5.242872 5.260713 5.582051 6.072171 33 H 4.977723 5.613246 5.501213 2.662967 3.336229 34 H 4.818991 2.565289 4.533161 2.426302 2.017640 35 H 8.181373 2.593914 4.546354 6.105319 5.843847 36 H 3.766749 6.150574 2.193721 3.379559 3.647187 37 H 2.420117 9.353055 7.665351 5.201479 5.116715 38 H 4.383331 11.136654 8.778898 7.132387 7.085675 39 H 6.741703 13.154236 10.444549 9.417697 9.350846 40 H 7.153109 11.810718 8.241696 9.034792 8.988142 41 H 4.963299 9.482517 5.966581 6.587516 6.567671 42 H 4.861534 6.199756 2.364959 3.300499 4.069258 43 H 3.851730 6.621996 3.922923 2.496573 3.445191 6 7 8 9 10 6 N 0.000000 7 N 2.262929 0.000000 8 N 2.188347 1.351501 0.000000 9 N 7.952292 6.871857 6.003412 0.000000 10 N 15.515000 14.282651 13.493644 7.598746 0.000000 11 C 1.359411 1.320271 2.080172 7.937420 15.443106 12 C 1.320449 2.207629 1.346309 6.764424 14.294079 13 C 3.587458 2.427770 1.438782 4.649237 12.075241 14 C 4.254680 3.351574 2.457311 3.772893 11.363361 15 C 4.239811 3.170970 2.843543 4.689141 12.115902 16 C 4.072787 3.662840 3.396882 5.662037 13.033024 17 C 4.667686 4.211635 4.343437 6.738906 13.892693 18 C 5.382081 4.398872 4.829574 6.989796 13.891441 19 C 5.477850 3.970466 4.435497 6.248908 13.065948 20 C 4.928211 3.314004 3.462995 5.097219 12.189990 21 C 5.697085 4.549328 3.748932 2.375376 9.922492 22 C 6.683007 5.787188 4.824287 1.342552 8.896315 23 C 8.429493 7.921713 6.783720 2.307368 7.765720 24 C 8.823880 7.958649 6.969123 1.337535 6.853556 25 C 10.244885 9.260091 8.329889 2.434743 5.384574 26 C 11.234507 10.406298 9.391337 3.710282 4.830639 27 C 12.555196 11.628203 10.662008 4.853249 3.507072 28 C 12.965415 11.824111 10.980476 5.054822 2.592723 29 C 12.126090 10.835546 10.094994 4.216205 3.508835 30 C 10.756231 9.517856 8.746548 2.832131 4.830680 31 C 14.369518 13.173557 12.362340 6.452924 1.162919 32 H 2.151612 2.099125 3.122409 8.870523 16.336228 33 H 2.152252 3.232492 2.131062 6.573324 14.014416 34 H 3.910179 4.066581 3.541247 5.854265 13.245258 35 H 6.164062 5.274375 5.824065 7.943926 14.627690 36 H 6.195176 4.692680 4.159967 2.551503 9.719724 37 H 9.163394 8.827945 7.635115 3.343036 7.695962 38 H 11.074656 10.451475 9.344920 4.065696 5.631413 39 H 13.351337 12.523704 11.507336 5.816606 3.487790 40 H 12.630830 11.195911 10.564633 4.859029 3.490072 41 H 10.166671 8.790700 8.128641 2.474715 5.650762 42 H 4.212538 2.498152 2.051395 4.725116 11.912197 43 H 4.005473 3.239743 2.081017 4.570731 11.823093 11 12 13 14 15 11 C 0.000000 12 C 2.088636 0.000000 13 C 3.460437 2.512163 0.000000 14 C 4.247105 3.194421 1.549800 0.000000 15 C 3.959611 3.578943 2.535750 1.560907 0.000000 16 C 4.012484 3.660794 3.533642 2.556040 1.397100 17 C 4.388383 4.603140 4.663673 3.827992 2.397323 18 C 4.758942 5.378921 5.049673 4.358608 2.798741 19 C 4.680942 5.297919 4.398445 3.859298 2.425959 20 C 4.265722 4.459737 3.140782 2.585136 1.395306 21 C 5.595047 4.600356 2.496875 1.476258 2.448294 22 C 6.765416 5.484669 3.545156 2.560814 3.652414 23 C 8.774031 7.156081 5.581119 4.720703 5.889853 24 C 8.958026 7.579235 5.639320 4.781187 5.807767 25 C 10.315817 9.004819 6.959182 6.150118 7.085972 26 C 11.414510 9.959339 8.043555 7.276348 8.302696 27 C 12.679679 11.286085 9.286270 8.538862 9.501200 28 C 12.947861 11.736227 9.574774 8.827218 9.645919 29 C 11.997628 10.946169 8.690819 7.932334 8.628072 30 C 10.656571 9.575358 7.352581 6.558645 7.293497 31 C 14.319629 13.145104 10.948388 10.222321 11.001083 32 H 1.081503 3.132579 4.448078 5.200357 4.704481 33 H 3.148938 1.079612 2.839184 3.304254 3.988511 34 H 4.210743 3.434132 3.764144 2.778348 2.177429 35 H 5.500657 6.309779 6.119836 5.445860 3.885327 36 H 5.859948 5.209037 2.919686 2.196707 2.684217 37 H 9.613961 7.885021 6.492231 5.670070 6.855998 38 H 11.380342 9.780390 8.056265 7.314515 8.442783 39 H 13.543596 12.064947 10.149576 9.424019 10.438642 40 H 12.395985 11.498416 9.170088 8.434328 8.996832 41 H 9.960342 9.044255 6.753431 5.954879 6.546573 42 H 3.749990 3.337092 1.087651 2.183194 2.841290 43 H 4.126693 2.787205 1.092458 2.158092 3.472876 16 17 18 19 20 16 C 0.000000 17 C 1.388572 0.000000 18 C 2.435025 1.398043 0.000000 19 C 2.801558 2.396642 1.384525 0.000000 20 C 2.398604 2.729232 2.375260 1.369378 0.000000 21 C 3.582865 4.728451 5.031302 4.309922 3.015838 22 C 4.562054 5.758009 6.182033 5.559390 4.328872 23 C 6.532009 7.764386 8.365927 7.889272 6.708578 24 C 6.643297 7.772512 8.147187 7.501579 6.355918 25 C 7.957321 9.006858 9.266320 8.553724 7.476523 26 C 9.100062 10.195937 10.546143 9.888875 8.791768 27 C 10.330043 11.368451 11.631380 10.927058 9.881590 28 C 10.550626 11.484279 11.582333 10.793350 9.834266 29 C 9.590394 10.450250 10.436432 9.590104 8.684077 30 C 8.256077 9.167073 9.219158 8.396703 7.428473 31 C 11.913817 12.803593 12.842408 12.030664 11.120373 32 H 4.658035 4.738864 4.934864 4.942575 4.797008 33 H 4.000946 5.100011 6.033739 6.003315 5.071069 34 H 1.083557 2.134559 3.403409 3.883651 3.398621 35 H 3.400634 2.141178 1.090537 2.177864 3.382523 36 H 3.974952 4.902137 4.897186 3.941209 2.708616 37 H 7.396502 8.637709 9.317257 8.907860 7.740117 38 H 9.153552 10.319960 10.802674 10.226575 9.083601 39 H 11.224838 12.293019 12.614349 11.944285 10.881643 40 H 9.995249 10.753360 10.602830 9.700262 8.891045 41 H 7.564842 8.397488 8.338567 7.457480 6.540951 42 H 4.047413 4.995051 5.082440 4.177894 2.940756 43 H 4.386008 5.611846 6.096186 5.465836 4.175220 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791142 2.424785 0.000000 24 C 3.524007 2.222382 1.405271 0.000000 25 C 4.800893 3.603122 2.552418 1.469235 0.000000 26 C 6.012719 4.723942 3.019229 2.505659 1.401970 27 C 7.212934 5.983084 4.403404 3.775112 2.421628 28 C 7.409660 6.328185 5.212423 4.260868 2.791851 29 C 6.472448 5.550221 4.966658 3.755278 2.422177 30 C 5.106586 4.165914 3.791173 2.476456 1.402885 31 C 8.789683 7.742408 6.616684 5.690649 4.221655 32 H 6.509906 7.733546 9.803645 9.937217 11.272744 33 H 4.624503 5.261488 6.621152 7.222667 8.671393 34 H 3.901360 4.654645 6.331762 6.669902 8.046450 35 H 6.076865 7.195890 9.340938 9.092819 10.159387 36 H 1.084699 2.090731 4.459220 3.864447 4.921032 37 H 4.840189 3.489422 1.082299 2.238079 2.935704 38 H 6.189811 4.834875 2.716618 2.744258 2.167817 39 H 8.146900 6.872186 5.060769 4.653345 3.406725 40 H 6.959952 6.196518 5.912931 4.625463 3.407896 41 H 4.482574 3.780365 4.064256 2.667080 2.150764 42 H 2.684425 3.846420 6.020992 5.836279 7.029073 43 H 2.809352 3.488257 5.169943 5.371781 6.691703 26 27 28 29 30 26 C 0.000000 27 C 1.386774 0.000000 28 C 2.410313 1.401820 0.000000 29 C 2.795515 2.432808 1.402647 0.000000 30 C 2.421118 2.794382 2.409502 1.385678 0.000000 31 C 3.716368 2.449749 1.429804 2.451436 3.716215 32 H 12.406452 13.652864 13.867545 12.870035 11.544707 33 H 9.512819 10.869648 11.436732 10.755959 9.384363 34 H 9.077107 10.361050 10.718985 9.870278 8.516358 35 H 11.444534 12.489674 12.385056 11.213900 10.044781 36 H 6.240232 7.314188 7.307400 6.224505 4.926167 37 H 2.884006 4.214463 5.255991 5.294746 4.306381 38 H 1.084927 2.131731 3.387016 3.880301 3.411529 39 H 2.150073 1.084845 2.159125 3.414454 3.879197 40 H 3.880509 3.414305 2.159723 1.085021 2.150026 41 H 3.400103 3.878926 3.397073 2.147572 1.084621 42 H 8.190874 9.347545 9.492988 8.516643 7.234108 43 H 7.649295 8.912226 9.316396 8.555043 7.233061 31 32 33 34 35 31 C 0.000000 32 H 15.223852 0.000000 33 H 12.857483 4.165017 0.000000 34 H 12.108704 4.938986 3.520501 0.000000 35 H 13.606485 5.500936 6.988650 4.269778 0.000000 36 H 8.624801 6.674068 5.407800 4.530391 5.890362 37 H 6.587121 10.660972 7.244228 7.089033 10.279921 38 H 4.579410 12.406554 9.228903 9.005330 11.731491 39 H 2.671386 14.537970 11.583096 11.189675 13.479298 40 H 2.673379 13.214509 11.394966 10.374221 11.319421 41 H 4.595944 10.799363 8.963359 7.938037 9.142049 42 H 10.817158 4.593238 3.831406 4.507685 6.116155 43 H 10.693665 5.155812 2.776811 4.418408 7.173377 36 37 38 39 40 36 H 0.000000 37 H 5.539040 0.000000 38 H 6.587922 2.224010 0.000000 39 H 8.312622 4.662320 2.456538 0.000000 40 H 6.556703 6.319143 4.965253 4.308156 0.000000 41 H 4.127604 4.788884 4.305095 4.963758 2.482900 42 H 2.688867 6.993312 8.329074 10.259219 8.888373 43 H 3.387880 5.992180 7.562352 9.707771 9.123070 41 42 43 41 H 0.000000 42 H 6.541556 0.000000 43 H 6.769265 1.784456 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400602 0.0577966 0.0549483 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1757700456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1309912333 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.003277 -0.001794 0.000946 Rot= 1.000000 0.000030 -0.000012 -0.000124 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3196 1105. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 91. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026712 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012034 0.000013314 0.000013814 2 9 0.000006317 -0.000002474 -0.000001962 3 9 -0.000016242 -0.000024384 -0.000019493 4 8 -0.000003143 -0.000006966 0.000029392 5 1 0.000002921 0.000002242 -0.000013871 6 7 0.000008241 0.000007727 -0.000020091 7 7 0.000025612 -0.000012464 -0.000010443 8 7 0.000003877 -0.000012558 -0.000002227 9 7 0.000000874 0.000006957 -0.000006470 10 7 0.000006920 -0.000000301 -0.000000037 11 6 -0.000021387 0.000019411 -0.000013664 12 6 -0.000003587 0.000003497 0.000033284 13 6 -0.000025330 -0.000001367 0.000008291 14 6 -0.000022189 0.000025412 -0.000001098 15 6 0.000002768 -0.000032680 0.000010940 16 6 0.000015280 0.000015492 0.000011086 17 6 -0.000014217 0.000012194 -0.000010027 18 6 0.000005950 -0.000016818 0.000003315 19 6 -0.000010339 0.000010985 -0.000002737 20 6 0.000031766 0.000027367 0.000024989 21 6 0.000010347 -0.000026271 -0.000020615 22 6 0.000004358 -0.000008919 -0.000004316 23 6 0.000013357 -0.000001454 -0.000026028 24 6 -0.000013629 -0.000002227 0.000027638 25 6 0.000000809 0.000009878 -0.000006134 26 6 0.000000334 -0.000004489 -0.000010141 27 6 -0.000002783 0.000010398 0.000008460 28 6 0.000009361 -0.000009950 -0.000011229 29 6 -0.000002559 0.000005059 0.000010729 30 6 0.000006774 -0.000013264 -0.000007563 31 6 -0.000013807 0.000001323 0.000006469 32 1 0.000001320 -0.000000819 -0.000004587 33 1 0.000002265 0.000000762 0.000004372 34 1 -0.000008086 -0.000003135 -0.000005304 35 1 -0.000005011 0.000002848 0.000000374 36 1 0.000002912 0.000005553 0.000004837 37 1 0.000002249 -0.000003396 -0.000000259 38 1 -0.000002067 -0.000001815 0.000000105 39 1 0.000000053 -0.000001547 -0.000000787 40 1 0.000001020 -0.000001339 -0.000000526 41 1 -0.000000734 0.000002077 0.000000801 42 1 0.000005624 0.000003545 0.000000384 43 1 0.000005837 0.000002598 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033284 RMS 0.000012083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034306 RMS 0.000006584 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= -4.81D-08 DEPred=-3.46D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.79D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00356 0.00522 0.00993 0.01091 Eigenvalues --- 0.01287 0.01539 0.01573 0.01761 0.01793 Eigenvalues --- 0.01821 0.01864 0.02000 0.02023 0.02062 Eigenvalues --- 0.02063 0.02123 0.02127 0.02155 0.02165 Eigenvalues --- 0.02166 0.02173 0.02195 0.02200 0.02217 Eigenvalues --- 0.02265 0.02306 0.02392 0.02464 0.02501 Eigenvalues --- 0.02524 0.02549 0.03028 0.03659 0.05500 Eigenvalues --- 0.05544 0.06146 0.06388 0.07102 0.07619 Eigenvalues --- 0.08016 0.08439 0.09401 0.12095 0.12903 Eigenvalues --- 0.15727 0.15793 0.15933 0.15983 0.16000 Eigenvalues --- 0.16003 0.16006 0.16017 0.16074 0.16113 Eigenvalues --- 0.16391 0.16838 0.20679 0.22042 0.22646 Eigenvalues --- 0.22775 0.22979 0.23345 0.23671 0.23782 Eigenvalues --- 0.24004 0.24211 0.24864 0.24998 0.25035 Eigenvalues --- 0.25130 0.25170 0.25633 0.25898 0.26694 Eigenvalues --- 0.27726 0.29155 0.32374 0.33354 0.34339 Eigenvalues --- 0.34480 0.34908 0.34914 0.35252 0.35296 Eigenvalues --- 0.35308 0.35382 0.35415 0.35595 0.35733 Eigenvalues --- 0.35889 0.35925 0.36469 0.36890 0.40328 Eigenvalues --- 0.40928 0.41244 0.41612 0.42323 0.42536 Eigenvalues --- 0.43237 0.44238 0.44536 0.45374 0.45806 Eigenvalues --- 0.46415 0.46565 0.46802 0.47703 0.48764 Eigenvalues --- 0.49371 0.50356 0.51498 0.52245 0.53875 Eigenvalues --- 0.54087 0.54613 0.55997 0.56902 0.59475 Eigenvalues --- 0.62289 0.76964 1.26569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.02052136D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.69879 -1.69879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00380275 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35930 -0.00001 0.00014 -0.00004 0.00010 3.35940 R2 3.18398 -0.00002 -0.00000 -0.00003 -0.00003 3.18395 R3 2.55128 -0.00000 -0.00001 0.00001 -0.00001 2.55128 R4 2.59856 -0.00003 0.00015 -0.00004 0.00011 2.59867 R5 1.82753 -0.00000 -0.00003 -0.00001 -0.00003 1.82749 R6 2.66622 0.00000 0.00010 0.00001 0.00011 2.66634 R7 2.56891 0.00000 0.00000 0.00001 0.00001 2.56892 R8 2.49529 0.00003 -0.00003 0.00002 -0.00001 2.49528 R9 2.55397 0.00002 -0.00002 0.00001 -0.00001 2.55396 R10 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R11 2.54416 -0.00002 0.00001 -0.00001 -0.00000 2.54415 R12 2.71890 0.00001 -0.00001 0.00002 0.00001 2.71891 R13 2.53705 0.00000 -0.00008 0.00002 -0.00006 2.53699 R14 2.52758 0.00001 0.00003 0.00000 0.00003 2.52761 R15 2.19760 -0.00000 0.00001 -0.00000 0.00001 2.19761 R16 2.04374 0.00000 -0.00001 0.00000 -0.00000 2.04374 R17 2.04017 0.00000 -0.00001 -0.00000 -0.00001 2.04016 R18 2.92870 0.00001 -0.00009 0.00005 -0.00004 2.92866 R19 2.05536 0.00000 -0.00002 0.00000 -0.00002 2.05535 R20 2.06445 0.00000 -0.00001 0.00000 -0.00001 2.06444 R21 2.94969 -0.00002 0.00000 -0.00004 -0.00004 2.94964 R22 2.78972 -0.00003 0.00009 -0.00004 0.00005 2.78977 R23 2.64014 -0.00001 0.00001 -0.00001 -0.00000 2.64013 R24 2.63675 0.00001 -0.00001 0.00002 0.00001 2.63675 R25 2.62402 0.00001 -0.00002 0.00001 -0.00001 2.62401 R26 2.04763 0.00000 -0.00001 0.00000 -0.00000 2.04762 R27 2.64192 -0.00001 0.00006 -0.00002 0.00004 2.64196 R28 2.61637 0.00001 -0.00001 0.00001 0.00001 2.61638 R29 2.06082 0.00000 -0.00001 0.00000 -0.00001 2.06081 R30 2.58775 0.00001 -0.00007 0.00001 -0.00006 2.58769 R31 2.61058 -0.00001 0.00003 -0.00002 0.00000 2.61059 R32 2.04978 0.00001 -0.00001 0.00000 -0.00001 2.04978 R33 2.65558 0.00001 -0.00002 0.00002 0.00000 2.65558 R34 2.04525 0.00000 -0.00003 0.00000 -0.00002 2.04523 R35 2.77645 -0.00001 0.00006 -0.00001 0.00005 2.77650 R36 2.64934 -0.00000 0.00002 0.00000 0.00002 2.64936 R37 2.65107 -0.00001 0.00004 -0.00001 0.00003 2.65110 R38 2.62062 0.00001 -0.00001 0.00001 -0.00000 2.62062 R39 2.05022 0.00000 -0.00002 -0.00000 -0.00002 2.05019 R40 2.64906 -0.00001 0.00001 -0.00001 0.00000 2.64906 R41 2.05006 0.00000 -0.00001 -0.00000 -0.00001 2.05005 R42 2.65062 -0.00000 0.00001 -0.00000 0.00000 2.65062 R43 2.70194 0.00001 -0.00004 0.00001 -0.00003 2.70191 R44 2.61855 0.00001 -0.00002 0.00001 -0.00002 2.61854 R45 2.05039 -0.00000 -0.00001 -0.00000 -0.00001 2.05039 R46 2.04964 0.00000 -0.00001 0.00000 -0.00001 2.04962 A1 1.55087 0.00000 -0.00003 0.00000 -0.00003 1.55084 A2 1.90243 -0.00000 0.00003 -0.00002 0.00001 1.90244 A3 1.78719 0.00001 -0.00001 0.00001 0.00000 1.78719 A4 1.78467 0.00002 -0.00001 0.00002 0.00001 1.78468 A5 1.91691 -0.00000 -0.00000 -0.00000 -0.00000 1.91690 A6 2.11017 0.00001 -0.00002 0.00002 0.00000 2.11018 A7 2.24825 -0.00001 0.00008 -0.00002 0.00006 2.24831 A8 1.95542 -0.00000 0.00008 -0.00001 0.00007 1.95549 A9 2.01104 -0.00001 0.00000 -0.00001 -0.00001 2.01103 A10 2.15095 0.00000 0.00002 -0.00000 0.00001 2.15096 A11 2.12116 0.00001 -0.00002 0.00002 -0.00000 2.12116 A12 1.92486 -0.00000 0.00001 -0.00000 0.00001 1.92487 A13 2.21972 0.00001 0.00002 0.00001 0.00003 2.21976 A14 2.13860 -0.00000 -0.00003 -0.00001 -0.00004 2.13856 A15 1.92969 0.00001 -0.00004 0.00005 0.00001 1.92971 A16 1.88092 -0.00000 -0.00001 -0.00002 -0.00003 1.88089 A17 1.91712 -0.00000 0.00005 -0.00002 0.00003 1.91715 A18 1.92885 0.00000 0.00005 -0.00001 0.00004 1.92889 A19 1.88981 0.00000 -0.00006 0.00002 -0.00005 1.88977 A20 1.91764 -0.00000 0.00002 -0.00003 -0.00001 1.91764 A21 1.82805 0.00001 -0.00011 0.00001 -0.00010 1.82794 A22 1.95544 0.00001 -0.00006 0.00005 -0.00000 1.95543 A23 1.95975 -0.00001 0.00011 -0.00013 -0.00002 1.95973 A24 1.90603 -0.00000 0.00009 0.00000 0.00009 1.90612 A25 1.94044 -0.00000 0.00016 -0.00008 0.00008 1.94052 A26 1.87453 0.00000 -0.00018 0.00014 -0.00003 1.87450 A27 2.08496 0.00002 0.00000 0.00002 0.00002 2.08498 A28 2.12696 -0.00002 0.00003 0.00000 0.00003 2.12699 A29 2.06652 -0.00000 -0.00003 -0.00001 -0.00005 2.06648 A30 2.07285 0.00001 0.00002 0.00002 0.00004 2.07289 A31 2.13351 0.00001 -0.00008 0.00002 -0.00007 2.13344 A32 2.07513 -0.00001 0.00006 -0.00003 0.00003 2.07516 A33 2.06570 -0.00000 0.00002 -0.00001 0.00001 2.06571 A34 2.09060 0.00001 -0.00000 0.00002 0.00002 2.09062 A35 2.12604 -0.00000 -0.00002 -0.00001 -0.00003 2.12601 A36 2.07565 0.00000 -0.00001 0.00001 -0.00001 2.07565 A37 2.06295 -0.00000 -0.00004 0.00000 -0.00004 2.06291 A38 2.14369 -0.00000 0.00005 -0.00001 0.00005 2.14374 A39 2.08039 -0.00000 0.00000 -0.00001 -0.00000 2.08039 A40 2.04961 -0.00001 -0.00002 -0.00000 -0.00002 2.04959 A41 2.09132 0.00001 -0.00002 -0.00000 -0.00002 2.09129 A42 2.14112 -0.00000 0.00004 0.00000 0.00004 2.14117 A43 2.22128 0.00000 -0.00000 -0.00006 -0.00006 2.22122 A44 2.04753 0.00000 -0.00007 0.00005 -0.00002 2.04751 A45 2.01435 -0.00001 0.00007 0.00000 0.00008 2.01443 A46 1.96821 0.00000 -0.00004 0.00001 -0.00003 1.96817 A47 2.19501 -0.00000 -0.00004 -0.00002 -0.00005 2.19496 A48 2.11849 -0.00000 0.00007 0.00002 0.00009 2.11858 A49 1.95143 0.00001 0.00006 0.00001 0.00008 1.95151 A50 2.10175 -0.00000 -0.00013 -0.00001 -0.00014 2.10161 A51 2.22989 -0.00000 0.00008 -0.00001 0.00007 2.22997 A52 1.99877 -0.00001 -0.00007 -0.00002 -0.00009 1.99868 A53 2.09886 -0.00000 -0.00004 0.00001 -0.00003 2.09883 A54 2.18548 0.00001 0.00011 0.00001 0.00012 2.18560 A55 2.12104 -0.00000 0.00014 -0.00001 0.00012 2.12117 A56 2.07904 0.00000 -0.00006 0.00001 -0.00005 2.07899 A57 2.08310 0.00000 -0.00008 0.00000 -0.00008 2.08303 A58 2.10375 -0.00000 0.00003 -0.00000 0.00003 2.10378 A59 2.10804 0.00000 0.00012 0.00000 0.00012 2.10816 A60 2.07134 -0.00000 -0.00015 0.00000 -0.00015 2.07119 A61 2.08768 0.00000 0.00002 -0.00000 0.00002 2.08771 A62 2.10145 -0.00000 -0.00002 -0.00000 -0.00002 2.10143 A63 2.09404 0.00000 -0.00001 0.00001 -0.00000 2.09404 A64 2.10021 0.00000 -0.00004 0.00001 -0.00003 2.10018 A65 2.09080 0.00000 0.00001 -0.00000 0.00001 2.09081 A66 2.09217 -0.00000 0.00003 -0.00000 0.00002 2.09219 A67 2.08685 -0.00000 0.00001 -0.00000 0.00001 2.08686 A68 2.09356 0.00000 0.00000 0.00001 0.00001 2.09358 A69 2.10277 0.00000 -0.00001 -0.00000 -0.00002 2.10275 A70 2.10476 0.00000 0.00005 0.00000 0.00005 2.10482 A71 2.07917 0.00000 -0.00004 0.00001 -0.00003 2.07914 A72 2.09925 -0.00000 -0.00002 -0.00001 -0.00003 2.09922 A73 3.14172 -0.00000 0.00001 -0.00001 0.00000 3.14172 A74 3.14131 0.00001 -0.00007 0.00008 0.00002 3.14133 D1 -0.00806 -0.00000 0.00012 -0.00035 -0.00023 -0.00829 D2 3.07543 0.00000 0.00009 -0.00014 -0.00005 3.07539 D3 0.00110 0.00000 -0.00008 0.00036 0.00028 0.00138 D4 3.12807 0.00000 0.00050 0.00012 0.00062 3.12870 D5 -2.88453 0.00001 -0.00057 0.00017 -0.00040 -2.88493 D6 -0.82048 0.00001 -0.00056 0.00021 -0.00035 -0.82083 D7 1.29087 0.00001 -0.00075 0.00033 -0.00041 1.29045 D8 0.00332 0.00001 -0.00006 0.00002 -0.00004 0.00328 D9 3.13586 -0.00000 0.00010 -0.00013 -0.00004 3.13582 D10 -0.01082 -0.00000 -0.00007 0.00025 0.00018 -0.01064 D11 3.13033 -0.00000 -0.00002 -0.00003 -0.00005 3.13028 D12 -0.01186 0.00001 -0.00019 0.00042 0.00022 -0.01164 D13 -3.03041 0.00001 -0.00062 0.00039 -0.00023 -3.03064 D14 0.00527 -0.00001 0.00016 -0.00027 -0.00011 0.00516 D15 -3.12744 -0.00000 0.00000 -0.00012 -0.00012 -3.12755 D16 0.01504 -0.00001 0.00017 -0.00044 -0.00027 0.01477 D17 -3.12614 -0.00000 0.00013 -0.00017 -0.00005 -3.12618 D18 3.02107 -0.00001 0.00064 -0.00042 0.00022 3.02129 D19 -0.12010 -0.00000 0.00059 -0.00015 0.00044 -0.11966 D20 1.75457 -0.00000 0.00017 0.00004 0.00021 1.75478 D21 -0.35522 -0.00000 0.00015 0.00003 0.00017 -0.35504 D22 -2.44401 0.00000 0.00010 0.00008 0.00018 -2.44383 D23 -1.23831 0.00000 -0.00034 0.00001 -0.00033 -1.23863 D24 2.93509 -0.00000 -0.00036 0.00000 -0.00036 2.93473 D25 0.84630 0.00000 -0.00041 0.00005 -0.00035 0.84594 D26 0.01301 0.00000 -0.00012 0.00025 0.00012 0.01313 D27 -3.07336 -0.00000 -0.00009 0.00004 -0.00005 -3.07341 D28 -0.01239 0.00000 0.00006 0.00003 0.00009 -0.01229 D29 -3.14100 -0.00000 -0.00029 -0.00008 -0.00038 -3.14137 D30 1.20738 0.00000 -0.00014 0.00013 -0.00001 1.20737 D31 -0.88993 -0.00000 -0.00006 0.00007 0.00001 -0.88992 D32 -2.95528 -0.00000 0.00001 -0.00007 -0.00005 -2.95534 D33 -2.99477 0.00000 -0.00015 0.00014 -0.00001 -2.99478 D34 1.19111 -0.00000 -0.00007 0.00007 0.00001 1.19112 D35 -0.87425 -0.00000 0.00000 -0.00006 -0.00006 -0.87430 D36 -0.89363 0.00000 -0.00014 0.00011 -0.00003 -0.89366 D37 -2.99093 -0.00000 -0.00006 0.00005 -0.00001 -2.99094 D38 1.22690 -0.00000 0.00001 -0.00009 -0.00007 1.22682 D39 -0.08495 -0.00000 0.00037 -0.00025 0.00012 -0.08483 D40 -3.12044 -0.00001 0.00041 -0.00029 0.00011 -3.12032 D41 1.93221 0.00000 0.00025 -0.00021 0.00005 1.93225 D42 -1.10328 0.00000 0.00029 -0.00025 0.00004 -1.10324 D43 -2.24485 -0.00000 0.00039 -0.00021 0.00017 -2.24467 D44 1.00285 -0.00000 0.00042 -0.00026 0.00017 1.00302 D45 0.14457 -0.00001 0.00030 -0.00021 0.00008 0.14466 D46 -3.00481 -0.00000 0.00032 -0.00023 0.00009 -3.00472 D47 -1.89710 -0.00001 0.00027 -0.00009 0.00018 -1.89692 D48 1.23670 -0.00001 0.00029 -0.00011 0.00018 1.23688 D49 2.30184 -0.00000 0.00018 -0.00014 0.00004 2.30188 D50 -0.84755 -0.00000 0.00020 -0.00015 0.00005 -0.84750 D51 -3.06528 -0.00000 0.00011 -0.00008 0.00003 -3.06524 D52 0.01301 -0.00000 0.00014 -0.00002 0.00012 0.01314 D53 -0.02612 -0.00000 0.00008 -0.00003 0.00004 -0.02607 D54 3.05217 -0.00000 0.00011 0.00003 0.00014 3.05231 D55 0.01839 0.00000 -0.00025 0.00017 -0.00008 0.01831 D56 3.10866 0.00001 -0.00020 0.00010 -0.00010 3.10856 D57 -3.01818 0.00000 -0.00021 0.00012 -0.00009 -3.01827 D58 0.07210 0.00000 -0.00017 0.00006 -0.00011 0.07198 D59 3.13665 -0.00000 0.00010 -0.00003 0.00007 3.13672 D60 -0.04922 -0.00000 0.00001 0.00001 0.00002 -0.04920 D61 0.05622 -0.00000 0.00008 -0.00009 -0.00001 0.05620 D62 -3.12965 -0.00000 -0.00002 -0.00005 -0.00006 -3.12972 D63 -3.10536 0.00000 -0.00011 0.00004 -0.00007 -3.10543 D64 0.08016 0.00000 -0.00012 0.00004 -0.00008 0.08008 D65 0.08112 0.00000 -0.00001 -0.00001 -0.00002 0.08110 D66 -3.01654 0.00000 -0.00002 -0.00001 -0.00003 -3.01657 D67 -0.03565 0.00000 -0.00008 0.00003 -0.00005 -0.03570 D68 3.05987 -0.00000 -0.00007 0.00003 -0.00004 3.05983 D69 3.04847 -0.00000 0.00021 -0.00012 0.00009 3.04856 D70 -0.04062 -0.00000 0.00017 -0.00006 0.00011 -0.04051 D71 0.06354 -0.00000 0.00018 -0.00038 -0.00020 0.06334 D72 -3.14082 -0.00000 0.00015 -0.00015 0.00000 -3.14082 D73 -3.07039 -0.00000 0.00016 -0.00036 -0.00020 -3.07059 D74 0.00844 -0.00000 0.00013 -0.00013 -0.00000 0.00844 D75 0.00614 -0.00000 0.00003 -0.00031 -0.00028 0.00586 D76 3.13401 -0.00000 0.00040 -0.00019 0.00022 3.13422 D77 -3.11950 -0.00000 -0.00060 -0.00005 -0.00065 -3.12016 D78 0.00836 -0.00000 -0.00023 0.00007 -0.00016 0.00820 D79 -2.99185 -0.00000 -0.00630 -0.00003 -0.00633 -2.99818 D80 0.14696 -0.00000 -0.00625 -0.00005 -0.00630 0.14066 D81 0.16420 -0.00001 -0.00669 -0.00016 -0.00685 0.15735 D82 -2.98018 -0.00001 -0.00664 -0.00017 -0.00682 -2.98699 D83 -3.14013 -0.00000 -0.00014 -0.00002 -0.00015 -3.14028 D84 0.01348 -0.00000 -0.00062 -0.00002 -0.00064 0.01284 D85 0.00426 -0.00000 -0.00019 -0.00000 -0.00019 0.00407 D86 -3.12532 -0.00000 -0.00067 -0.00001 -0.00067 -3.12599 D87 3.14025 0.00000 0.00016 0.00002 0.00018 3.14043 D88 0.00077 0.00000 0.00003 0.00002 0.00005 0.00082 D89 -0.00406 0.00000 0.00021 0.00000 0.00021 -0.00385 D90 3.13964 0.00000 0.00008 0.00000 0.00009 3.13973 D91 -0.00158 0.00000 0.00002 -0.00000 0.00002 -0.00156 D92 -3.13914 -0.00000 -0.00011 -0.00000 -0.00011 -3.13926 D93 3.12825 0.00000 0.00049 0.00000 0.00050 3.12874 D94 -0.00931 0.00000 0.00036 0.00000 0.00036 -0.00895 D95 -0.00134 -0.00000 0.00013 0.00000 0.00013 -0.00121 D96 -3.14112 -0.00000 0.00009 0.00001 0.00010 -3.14102 D97 3.13624 0.00000 0.00026 0.00000 0.00026 3.13650 D98 -0.00354 0.00000 0.00022 0.00001 0.00023 -0.00331 D99 0.00154 0.00000 -0.00011 0.00000 -0.00011 0.00143 D100 3.14149 -0.00000 -0.00001 0.00000 -0.00001 3.14148 D101 3.14132 0.00000 -0.00007 -0.00001 -0.00008 3.14124 D102 -0.00191 0.00000 0.00002 -0.00001 0.00002 -0.00190 D103 0.00119 -0.00000 -0.00006 -0.00000 -0.00006 0.00113 D104 3.14065 -0.00000 0.00007 -0.00000 0.00006 3.14071 D105 -3.13876 -0.00000 -0.00015 -0.00000 -0.00016 -3.13891 D106 0.00070 -0.00000 -0.00003 -0.00000 -0.00003 0.00067 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.023318 0.000006 NO RMS Displacement 0.003803 0.000004 NO Predicted change in Energy=-5.102813D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178695 5.336175 7.760875 2 9 0 -0.068438 7.405248 1.239488 3 9 0 2.952539 10.139022 4.857282 4 8 0 2.665300 5.909233 5.074697 5 1 0 1.716437 5.733187 5.012362 6 7 0 4.859386 6.189671 1.576125 7 7 0 4.825308 8.206635 2.601568 8 7 0 4.673150 7.210878 3.502603 9 7 0 1.852835 7.717129 8.778111 10 7 0 -0.038586 9.148097 15.997193 11 6 0 4.936241 7.542433 1.465942 12 6 0 4.685035 6.020383 2.874013 13 6 0 4.378903 7.500114 4.880959 14 6 0 2.868909 7.302285 5.168353 15 6 0 2.036774 8.088456 4.107294 16 6 0 1.298529 7.383684 3.153264 17 6 0 0.637797 8.094969 2.160478 18 6 0 0.645086 9.492595 2.126215 19 6 0 1.409920 10.181187 3.052382 20 6 0 2.103309 9.478126 4.001081 21 6 0 2.504678 7.833207 6.496838 22 6 0 2.166714 7.108527 7.623364 23 6 0 1.769642 5.493364 9.387764 24 6 0 1.638655 6.840580 9.765450 25 6 0 1.282003 7.312889 11.110239 26 6 0 1.217729 6.436025 12.202271 27 6 0 0.877341 6.903930 13.462564 28 6 0 0.597538 8.265539 13.643772 29 6 0 0.662020 9.152414 12.559004 30 6 0 1.002919 8.674027 11.304008 31 6 0 0.246877 8.752185 14.941656 32 1 0 5.085970 8.052988 0.524370 33 1 0 4.564421 5.085111 3.399627 34 1 0 1.271198 6.300769 3.127969 35 1 0 0.011677 9.993357 1.393213 36 1 0 2.504437 8.910985 6.619148 37 1 0 1.626717 4.615262 10.004086 38 1 0 1.443019 5.381614 12.081841 39 1 0 0.830373 6.223869 14.306476 40 1 0 0.444134 10.205088 12.706197 41 1 0 1.055422 9.349484 10.457020 42 1 0 4.672008 8.529585 5.073950 43 1 0 4.942379 6.825694 5.529886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.201330 0.000000 3 F 5.665423 5.448693 0.000000 4 O 2.789396 4.941681 4.245101 0.000000 5 H 2.815248 4.496237 4.578578 0.967067 0.000000 6 N 6.794533 5.086689 5.477173 4.139162 4.679127 7 N 6.470127 5.142590 3.511357 4.007500 4.647037 8 N 5.279175 5.257578 3.656458 2.863079 3.633881 9 N 2.609579 7.785846 4.737912 4.200460 4.258579 10 N 9.342592 14.860291 11.576976 11.709063 11.636503 11 C 7.217881 5.011678 4.709408 4.565920 5.120313 12 C 5.534555 5.213927 4.888567 2.989096 3.669822 13 C 4.221074 5.748752 2.999818 2.346246 3.198128 14 C 3.326131 4.906586 2.854967 1.410964 1.953098 15 C 4.576445 3.622568 2.367684 2.465751 2.543434 16 C 5.118306 2.351936 3.637487 2.781002 2.520919 17 C 6.430378 1.350077 4.099869 4.169038 3.856776 18 C 7.167787 2.377482 3.633309 5.061155 4.859092 19 C 6.799637 3.630147 2.374682 4.890330 4.870337 20 C 5.594416 4.079179 1.375156 3.769016 3.898324 21 C 2.817663 5.868884 2.864525 2.397908 2.689810 22 C 1.777719 6.770363 4.177635 2.860524 2.985237 23 C 1.684874 8.569028 6.595956 4.424669 4.382292 24 C 2.563825 8.713498 6.057733 4.891275 4.881005 25 C 3.991202 9.963129 7.062378 6.349136 6.314134 26 C 4.675374 11.080443 8.406581 7.292138 7.241373 27 C 6.054803 12.269858 9.424603 8.633802 8.572085 28 C 6.759417 12.451903 9.287538 9.124520 9.064545 29 C 6.315539 11.476829 8.095455 8.399179 8.351928 30 C 5.007745 10.200597 6.892569 7.015121 6.981580 31 C 8.183194 13.771822 10.532736 10.549314 10.481643 32 H 8.258349 5.243938 5.260912 5.582187 6.072669 33 H 4.977469 5.613610 5.501358 2.663024 3.336455 34 H 4.818486 2.565319 4.533168 2.426225 2.017752 35 H 8.181224 2.593908 4.546389 6.105334 5.844099 36 H 3.766818 6.150420 2.193864 3.379603 3.647067 37 H 2.419998 9.352847 7.665462 5.201143 5.116162 38 H 4.383381 11.132664 8.780992 7.132490 7.083494 39 H 6.741726 13.151034 10.446017 9.417627 9.349141 40 H 7.153407 11.814705 8.240262 9.034807 8.989535 41 H 4.963627 9.487149 5.964854 6.587597 6.569539 42 H 4.861485 6.199925 2.365123 3.300473 4.069279 43 H 3.851483 6.622060 3.923009 2.496435 3.445011 6 7 8 9 10 6 N 0.000000 7 N 2.262927 0.000000 8 N 2.188347 1.351499 0.000000 9 N 7.952426 6.872037 6.003454 0.000000 10 N 15.514818 14.282386 13.493259 7.598702 0.000000 11 C 1.359416 1.320271 2.080176 7.937615 15.442936 12 C 1.320443 2.207623 1.346308 6.764517 14.293811 13 C 3.587485 2.427771 1.438785 4.649292 12.074796 14 C 4.254880 3.351676 2.457308 3.772911 11.363288 15 C 4.240205 3.171293 2.843637 4.689164 12.116090 16 C 4.073418 3.663302 3.397052 5.661921 13.033324 17 C 4.668344 4.212158 4.343614 6.738854 13.893208 18 C 5.382585 4.399307 4.829697 6.989897 13.892088 19 C 5.478170 3.970763 4.435550 6.249138 13.066505 20 C 4.928519 3.314303 3.463088 5.097438 12.190297 21 C 5.697304 4.549494 3.749001 2.375412 9.922392 22 C 6.683104 5.787262 4.824248 1.342520 8.896303 23 C 8.429298 7.921577 6.783460 2.307320 7.766035 24 C 8.823935 7.958773 6.969113 1.337554 6.853641 25 C 10.244931 9.260198 8.329850 2.434764 5.384632 26 C 11.235539 10.407842 9.392792 3.710722 4.830641 27 C 12.556045 11.629476 10.663170 4.853553 3.507071 28 C 12.965364 11.824034 10.980265 5.054817 2.592711 29 C 12.125153 10.834112 10.093419 4.215831 3.508847 30 C 10.755281 9.516385 8.744903 2.831637 4.830678 31 C 14.369382 13.173360 12.362016 6.452885 1.162924 32 H 2.151623 2.099120 3.122410 8.870750 16.336113 33 H 2.152259 3.232472 2.131035 6.573303 14.014071 34 H 3.910966 4.067078 3.541458 5.853929 13.245366 35 H 6.164557 5.274802 5.824177 7.944041 14.628506 36 H 6.195434 4.692920 4.160112 2.551666 9.719615 37 H 9.162938 8.827582 7.634609 3.343011 7.696568 38 H 11.076759 10.454482 9.347902 4.066597 5.631299 39 H 13.352751 12.525803 11.509335 5.817050 3.487797 40 H 12.629193 11.193392 10.562008 4.858418 3.490115 41 H 10.164883 8.787847 8.125608 2.473698 5.650746 42 H 4.212492 2.498094 2.051371 4.725318 11.911737 43 H 4.005451 3.239715 2.081040 4.570657 11.822354 11 12 13 14 15 11 C 0.000000 12 C 2.088637 0.000000 13 C 3.460455 2.512200 0.000000 14 C 4.247279 3.194618 1.549778 0.000000 15 C 3.960023 3.579273 2.535798 1.560885 0.000000 16 C 4.013129 3.661283 3.533721 2.556032 1.397097 17 C 4.389111 4.603604 4.663768 3.827992 2.397346 18 C 4.759527 5.379279 5.049750 4.358606 2.798763 19 C 4.681319 5.298159 4.398489 3.859283 2.425965 20 C 4.266068 4.459998 3.140867 2.585141 1.395310 21 C 5.595262 4.600560 2.496945 1.476284 2.448266 22 C 6.765530 5.484736 3.545124 2.560800 3.652382 23 C 8.773898 7.155852 5.580912 4.720594 5.889756 24 C 8.958152 7.579252 5.639344 4.781213 5.807790 25 C 10.315939 9.004810 6.959150 6.150153 7.086072 26 C 11.415788 9.960490 8.045304 7.276867 8.302410 27 C 12.680744 11.287010 9.287643 8.539260 9.500972 28 C 12.947847 11.736101 9.574523 8.827214 9.646096 29 C 11.996542 10.945013 8.688941 7.931901 8.628636 30 C 10.655471 9.574165 7.350572 6.558191 7.294138 31 C 14.319514 13.144885 10.948011 10.222266 11.001258 32 H 1.081501 3.132580 4.448087 5.200528 4.704912 33 H 3.148940 1.079608 2.839190 3.304393 3.988719 34 H 4.211485 3.434734 3.764204 2.778287 2.177385 35 H 5.501240 6.310116 6.119909 5.445854 3.885344 36 H 5.860216 5.209282 2.919842 2.196716 2.684152 37 H 9.613593 7.884517 6.491789 5.669871 6.855901 38 H 11.382840 9.782780 8.059787 7.315631 8.442330 39 H 13.545334 12.066526 10.151908 9.424643 10.438171 40 H 12.394034 11.496470 9.166986 8.433557 8.997653 41 H 9.958195 9.042068 6.749678 5.953970 6.547691 42 H 3.749934 3.337063 1.087643 2.183196 2.841387 43 H 4.126668 2.787187 1.092453 2.158036 3.472877 16 17 18 19 20 16 C 0.000000 17 C 1.388567 0.000000 18 C 2.435020 1.398064 0.000000 19 C 2.801537 2.396659 1.384528 0.000000 20 C 2.398572 2.729224 2.375235 1.369347 0.000000 21 C 3.582785 4.728401 5.031301 4.309963 3.015901 22 C 4.561935 5.757932 6.182053 5.559483 4.328967 23 C 6.531787 7.764218 8.365916 7.889369 6.708652 24 C 6.643166 7.772439 8.147286 7.501817 6.356140 25 C 7.957307 9.006934 9.266578 8.554096 7.476826 26 C 9.098852 10.194411 10.545019 9.888561 8.791937 27 C 10.329048 11.367194 11.630474 10.926845 9.881758 28 C 10.550820 11.484631 11.582834 10.793851 9.834593 29 C 9.591741 10.452182 10.438347 9.591329 8.684553 30 C 8.257542 9.169120 9.221171 8.398007 7.429010 31 C 11.914065 12.804033 12.842987 12.031191 11.120680 32 H 4.658730 4.739710 4.935567 4.943017 4.797374 33 H 4.001273 5.100305 6.033960 6.003453 5.071233 34 H 1.083555 2.134570 3.403421 3.883633 3.398577 35 H 3.400612 2.141167 1.090533 2.177890 3.382507 36 H 3.974822 4.902036 4.897132 3.941218 2.708658 37 H 7.396325 8.637622 9.317340 8.908014 7.740198 38 H 9.151428 10.317176 10.800525 10.225856 9.083836 39 H 11.223122 12.290784 12.612599 11.943654 10.881716 40 H 9.997441 10.756500 10.605849 9.702033 8.891591 41 H 7.567583 8.401239 8.342132 7.459628 6.541694 42 H 4.047528 4.995204 5.082581 4.178007 2.940917 43 H 4.386037 5.611897 6.096233 5.465860 4.175280 21 22 23 24 25 21 C 0.000000 22 C 1.381464 0.000000 23 C 3.791120 2.424773 0.000000 24 C 3.524078 2.222425 1.405273 0.000000 25 C 4.800951 3.603161 2.552524 1.469263 0.000000 26 C 6.013345 4.724322 3.019050 2.505781 1.401983 27 C 7.213399 5.983360 4.403396 3.775217 2.421659 28 C 7.409639 6.328215 5.212714 4.260964 2.791921 29 C 6.471904 5.549966 4.967115 3.755308 2.422220 30 C 5.105991 4.165616 3.791632 2.476460 1.402902 31 C 8.789604 7.742402 6.616981 5.690728 4.221708 32 H 6.510127 7.733678 9.803543 9.937378 11.272911 33 H 4.624640 5.261479 6.620819 7.222567 8.671263 34 H 3.901168 4.654352 6.331301 6.669525 8.046187 35 H 6.076865 7.195916 9.340943 9.092932 10.159686 36 H 1.084696 2.090780 4.459292 3.864631 4.921194 37 H 4.840121 3.489384 1.082287 2.238108 2.935914 38 H 6.191097 4.835698 2.716104 2.744544 2.167893 39 H 8.147620 6.872584 5.060592 4.653447 3.406739 40 H 6.959008 6.196060 5.913485 4.625450 3.407920 41 H 4.481348 3.779744 4.064859 2.667027 2.150757 42 H 2.684562 3.846481 6.020909 5.836449 7.029172 43 H 2.809353 3.488117 5.169582 5.371667 6.691490 26 27 28 29 30 26 C 0.000000 27 C 1.386773 0.000000 28 C 2.410328 1.401822 0.000000 29 C 2.795503 2.432789 1.402650 0.000000 30 C 2.421089 2.794347 2.409500 1.385669 0.000000 31 C 3.716367 2.449744 1.429787 2.451440 3.716206 32 H 12.407708 13.653928 13.867585 12.869051 11.543726 33 H 9.513772 10.870389 11.436511 10.754807 9.383169 34 H 9.075467 10.359670 10.718966 9.871544 8.517743 35 H 11.443115 12.488521 12.385668 11.216283 10.047241 36 H 6.241178 7.314920 7.307408 6.223719 4.925305 37 H 2.883482 4.214337 5.256524 5.295658 4.307261 38 H 1.084916 2.131627 3.386959 3.880280 3.411554 39 H 2.150055 1.084840 2.159122 3.414437 3.879157 40 H 3.880493 3.414294 2.159729 1.085017 2.150004 41 H 3.400072 3.878885 3.397055 2.147543 1.084614 42 H 8.193167 9.349390 9.492780 8.514338 7.231646 43 H 7.651508 8.913923 9.315897 8.552402 7.230226 31 32 33 34 35 31 C 0.000000 32 H 15.223792 0.000000 33 H 12.857179 4.165023 0.000000 34 H 12.108752 4.939786 3.520929 0.000000 35 H 13.607209 5.501669 6.988852 4.269774 0.000000 36 H 8.624728 6.674338 5.407972 4.530169 5.890311 37 H 6.587692 10.660648 7.243600 7.088604 10.280048 38 H 4.579306 12.408967 9.231029 9.002565 11.728754 39 H 2.671386 14.539678 11.584440 11.187460 13.477079 40 H 2.673409 13.212686 11.393119 10.376424 11.323226 41 H 4.595919 10.797396 8.961292 7.940793 9.146396 42 H 10.816790 4.593168 3.831362 4.507768 6.116301 43 H 10.693012 5.155780 2.776776 4.418407 7.173421 36 37 38 39 40 36 H 0.000000 37 H 5.539082 0.000000 38 H 6.589695 2.222185 0.000000 39 H 8.313730 4.661796 2.456365 0.000000 40 H 6.555282 6.320289 4.965228 4.308153 0.000000 41 H 4.125674 4.790030 4.305145 4.963712 2.482847 42 H 2.689138 6.992993 8.333464 10.262262 8.884448 43 H 3.387992 5.991501 7.566967 9.710783 9.118878 41 42 43 41 H 0.000000 42 H 6.536770 0.000000 43 H 6.764214 1.784439 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400290 0.0577923 0.0549508 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1485879002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1038134568 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.005306 -0.002982 0.001548 Rot= 1.000000 0.000050 -0.000022 -0.000204 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2800 1217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3221 1120. Error on total polarization charges = 0.00979 SCF Done: E(RAPFD) = -1753.59026718 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009952 0.000033287 0.000027095 2 9 0.000008343 -0.000000238 -0.000002865 3 9 -0.000033200 -0.000044465 -0.000037127 4 8 0.000014198 0.000023234 0.000029714 5 1 -0.000015522 0.000001830 -0.000023717 6 7 0.000023007 0.000010694 -0.000024033 7 7 0.000001823 -0.000008296 -0.000012156 8 7 0.000039514 -0.000013070 -0.000000580 9 7 0.000006241 0.000009410 0.000005199 10 7 0.000009472 -0.000003428 -0.000008985 11 6 -0.000020246 0.000014386 -0.000008514 12 6 -0.000037402 0.000007675 0.000039810 13 6 -0.000027140 0.000004680 0.000005714 14 6 -0.000037415 -0.000006882 0.000007849 15 6 -0.000000923 -0.000024123 -0.000000926 16 6 0.000017267 0.000003053 0.000018476 17 6 -0.000013522 0.000031505 -0.000004040 18 6 0.000006853 -0.000037826 0.000000511 19 6 -0.000027463 0.000018149 -0.000019838 20 6 0.000071054 0.000034282 0.000063320 21 6 0.000017185 -0.000033424 -0.000031010 22 6 -0.000010901 -0.000028225 -0.000014079 23 6 -0.000009447 -0.000009824 -0.000030341 24 6 -0.000003000 0.000004241 0.000029829 25 6 0.000003085 0.000014488 -0.000011356 26 6 -0.000001537 -0.000001882 -0.000007279 27 6 -0.000002163 0.000015966 0.000002045 28 6 0.000012273 -0.000013652 -0.000021029 29 6 -0.000002690 -0.000000983 0.000016036 30 6 0.000006257 -0.000017635 -0.000011464 31 6 -0.000019155 0.000008245 0.000024174 32 1 0.000003051 -0.000001396 -0.000006107 33 1 0.000003639 -0.000004725 0.000003606 34 1 -0.000008467 -0.000005235 -0.000010821 35 1 -0.000005857 0.000008626 0.000000400 36 1 0.000006406 0.000008199 0.000009254 37 1 0.000002252 -0.000004205 0.000001153 38 1 -0.000000000 -0.000005205 -0.000002650 39 1 -0.000000201 -0.000002734 0.000001868 40 1 0.000000586 0.000000657 0.000000300 41 1 -0.000000055 0.000003406 -0.000000162 42 1 0.000004065 0.000010852 0.000003234 43 1 0.000009782 0.000000588 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071054 RMS 0.000018412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065440 RMS 0.000010104 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.22D-08 DEPred=-5.10D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.33D-02 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00295 0.00524 0.00931 0.01070 Eigenvalues --- 0.01292 0.01537 0.01565 0.01767 0.01793 Eigenvalues --- 0.01822 0.01865 0.02017 0.02051 0.02060 Eigenvalues --- 0.02063 0.02123 0.02127 0.02146 0.02165 Eigenvalues --- 0.02166 0.02190 0.02195 0.02199 0.02202 Eigenvalues --- 0.02240 0.02301 0.02402 0.02476 0.02506 Eigenvalues --- 0.02537 0.02612 0.03272 0.03927 0.05511 Eigenvalues --- 0.05549 0.06246 0.06416 0.07004 0.07683 Eigenvalues --- 0.07948 0.08438 0.09317 0.12085 0.12969 Eigenvalues --- 0.15732 0.15796 0.15889 0.15976 0.16000 Eigenvalues --- 0.16003 0.16006 0.16014 0.16064 0.16116 Eigenvalues --- 0.16378 0.17035 0.20607 0.22038 0.22636 Eigenvalues --- 0.22962 0.23176 0.23314 0.23677 0.23799 Eigenvalues --- 0.24003 0.24224 0.24878 0.24997 0.25018 Eigenvalues --- 0.25115 0.25160 0.25616 0.25898 0.26919 Eigenvalues --- 0.28132 0.29200 0.32550 0.33381 0.34270 Eigenvalues --- 0.34438 0.34909 0.34987 0.35256 0.35295 Eigenvalues --- 0.35309 0.35383 0.35444 0.35600 0.35733 Eigenvalues --- 0.35905 0.35954 0.36434 0.37663 0.40295 Eigenvalues --- 0.40756 0.41232 0.41622 0.42324 0.42690 Eigenvalues --- 0.43463 0.44365 0.44615 0.45369 0.45874 Eigenvalues --- 0.46408 0.46575 0.46784 0.47978 0.48780 Eigenvalues --- 0.49695 0.50629 0.51543 0.52221 0.53847 Eigenvalues --- 0.54266 0.54631 0.56045 0.56854 0.59930 Eigenvalues --- 0.65283 0.79025 1.27157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.79176589D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33384 -0.06921 -0.26464 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00205697 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35940 -0.00003 0.00006 -0.00002 0.00004 3.35944 R2 3.18395 -0.00002 -0.00001 -0.00004 -0.00005 3.18390 R3 2.55128 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R4 2.59867 -0.00007 0.00006 -0.00003 0.00003 2.59870 R5 1.82749 0.00002 -0.00002 -0.00001 -0.00003 1.82747 R6 2.66634 -0.00002 0.00005 0.00001 0.00007 2.66640 R7 2.56892 -0.00000 0.00000 0.00001 0.00001 2.56893 R8 2.49528 0.00003 -0.00001 0.00003 0.00002 2.49529 R9 2.55396 0.00001 -0.00000 0.00001 0.00001 2.55397 R10 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R11 2.54415 -0.00002 0.00000 -0.00002 -0.00002 2.54413 R12 2.71891 0.00001 0.00000 0.00002 0.00002 2.71893 R13 2.53699 0.00001 -0.00003 0.00001 -0.00002 2.53697 R14 2.52761 0.00000 0.00002 0.00001 0.00003 2.52764 R15 2.19761 -0.00001 0.00000 0.00000 0.00001 2.19761 R16 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04016 0.00001 -0.00000 0.00000 -0.00000 2.04016 R18 2.92866 0.00000 -0.00003 -0.00002 -0.00005 2.92861 R19 2.05535 0.00001 -0.00001 0.00000 -0.00001 2.05534 R20 2.06444 0.00000 -0.00000 0.00000 -0.00000 2.06443 R21 2.94964 -0.00002 -0.00001 -0.00006 -0.00007 2.94958 R22 2.78977 -0.00003 0.00003 -0.00003 0.00000 2.78978 R23 2.64013 -0.00000 -0.00000 -0.00001 -0.00001 2.64012 R24 2.63675 -0.00000 0.00000 0.00002 0.00002 2.63677 R25 2.62401 0.00001 -0.00001 0.00001 0.00000 2.62401 R26 2.04762 0.00001 -0.00000 0.00001 0.00001 2.04763 R27 2.64196 -0.00002 0.00002 -0.00000 0.00002 2.64198 R28 2.61638 0.00000 0.00000 0.00001 0.00002 2.61639 R29 2.06081 0.00001 -0.00000 0.00000 0.00000 2.06081 R30 2.58769 0.00003 -0.00003 0.00001 -0.00002 2.58767 R31 2.61059 -0.00000 0.00001 -0.00000 0.00001 2.61059 R32 2.04978 0.00001 -0.00000 0.00001 0.00001 2.04978 R33 2.65558 0.00001 -0.00000 0.00001 0.00001 2.65559 R34 2.04523 0.00000 -0.00001 0.00001 -0.00001 2.04522 R35 2.77650 -0.00002 0.00003 -0.00001 0.00001 2.77652 R36 2.64936 -0.00000 0.00001 -0.00000 0.00001 2.64937 R37 2.65110 -0.00001 0.00002 -0.00001 0.00001 2.65111 R38 2.62062 0.00001 -0.00000 0.00001 0.00001 2.62063 R39 2.05019 0.00000 -0.00001 -0.00000 -0.00001 2.05018 R40 2.64906 -0.00001 0.00000 -0.00001 -0.00000 2.64906 R41 2.05005 0.00000 -0.00000 -0.00000 -0.00001 2.05004 R42 2.65062 -0.00001 0.00000 -0.00000 0.00000 2.65063 R43 2.70191 0.00002 -0.00002 0.00001 -0.00001 2.70190 R44 2.61854 0.00001 -0.00001 0.00001 -0.00000 2.61853 R45 2.05039 0.00000 -0.00000 -0.00000 -0.00001 2.05038 R46 2.04962 0.00000 -0.00001 0.00000 -0.00001 2.04962 A1 1.55084 0.00001 -0.00002 0.00001 -0.00000 1.55083 A2 1.90244 -0.00001 0.00001 0.00000 0.00001 1.90245 A3 1.78719 0.00001 -0.00000 0.00001 0.00001 1.78720 A4 1.78468 0.00001 0.00000 0.00002 0.00002 1.78470 A5 1.91690 -0.00000 -0.00000 -0.00001 -0.00001 1.91689 A6 2.11018 0.00001 -0.00000 0.00001 0.00001 2.11019 A7 2.24831 -0.00001 0.00003 -0.00003 0.00001 2.24831 A8 1.95549 -0.00000 0.00004 0.00001 0.00005 1.95554 A9 2.01103 -0.00001 -0.00000 -0.00003 -0.00003 2.01100 A10 2.15096 0.00000 0.00001 0.00000 0.00001 2.15097 A11 2.12116 0.00001 -0.00001 0.00002 0.00002 2.12118 A12 1.92487 -0.00001 0.00000 -0.00000 0.00000 1.92487 A13 2.21976 0.00000 0.00001 0.00002 0.00003 2.21979 A14 2.13856 0.00000 -0.00002 -0.00002 -0.00003 2.13853 A15 1.92971 -0.00001 -0.00000 -0.00002 -0.00003 1.92968 A16 1.88089 0.00000 -0.00001 -0.00001 -0.00003 1.88087 A17 1.91715 -0.00000 0.00002 0.00002 0.00003 1.91719 A18 1.92889 -0.00000 0.00002 0.00002 0.00004 1.92893 A19 1.88977 0.00001 -0.00002 0.00002 -0.00000 1.88977 A20 1.91764 -0.00000 -0.00000 -0.00002 -0.00002 1.91761 A21 1.82794 0.00001 -0.00005 0.00002 -0.00003 1.82791 A22 1.95543 -0.00000 -0.00001 0.00002 0.00001 1.95544 A23 1.95973 0.00000 0.00001 0.00001 0.00002 1.95975 A24 1.90612 -0.00001 0.00005 0.00001 0.00005 1.90617 A25 1.94052 -0.00001 0.00005 0.00000 0.00005 1.94057 A26 1.87450 0.00001 -0.00004 -0.00006 -0.00010 1.87440 A27 2.08498 0.00003 0.00001 0.00006 0.00006 2.08505 A28 2.12699 -0.00003 0.00001 -0.00004 -0.00002 2.12697 A29 2.06648 0.00000 -0.00002 -0.00002 -0.00004 2.06644 A30 2.07289 -0.00000 0.00002 0.00001 0.00003 2.07292 A31 2.13344 0.00001 -0.00004 0.00004 0.00001 2.13345 A32 2.07516 -0.00001 0.00002 -0.00005 -0.00003 2.07512 A33 2.06571 -0.00001 0.00001 -0.00001 -0.00000 2.06571 A34 2.09062 0.00000 0.00001 0.00003 0.00003 2.09065 A35 2.12601 0.00001 -0.00001 -0.00002 -0.00003 2.12598 A36 2.07565 0.00001 -0.00000 0.00002 0.00002 2.07567 A37 2.06291 0.00000 -0.00002 -0.00002 -0.00004 2.06287 A38 2.14374 -0.00001 0.00002 -0.00001 0.00002 2.14376 A39 2.08039 -0.00001 0.00000 -0.00003 -0.00003 2.08036 A40 2.04959 -0.00002 -0.00001 -0.00003 -0.00005 2.04954 A41 2.09129 0.00002 -0.00001 0.00002 0.00001 2.09130 A42 2.14117 -0.00001 0.00002 0.00002 0.00004 2.14121 A43 2.22122 0.00003 -0.00002 0.00008 0.00006 2.22127 A44 2.04751 -0.00001 -0.00002 -0.00003 -0.00005 2.04747 A45 2.01443 -0.00002 0.00004 -0.00005 -0.00001 2.01442 A46 1.96817 -0.00000 -0.00002 -0.00001 -0.00003 1.96815 A47 2.19496 0.00002 -0.00002 0.00004 0.00001 2.19497 A48 2.11858 -0.00002 0.00004 -0.00003 0.00001 2.11859 A49 1.95151 -0.00000 0.00004 0.00001 0.00004 1.95156 A50 2.10161 -0.00000 -0.00007 -0.00000 -0.00007 2.10154 A51 2.22997 0.00000 0.00004 -0.00001 0.00003 2.22999 A52 1.99868 -0.00001 -0.00004 -0.00002 -0.00006 1.99862 A53 2.09883 -0.00000 -0.00001 0.00000 -0.00001 2.09882 A54 2.18560 0.00001 0.00006 0.00001 0.00007 2.18567 A55 2.12117 -0.00001 0.00006 -0.00001 0.00005 2.12122 A56 2.07899 0.00000 -0.00002 0.00000 -0.00002 2.07897 A57 2.08303 0.00000 -0.00004 0.00001 -0.00003 2.08299 A58 2.10378 -0.00000 0.00002 -0.00001 0.00001 2.10379 A59 2.10816 -0.00000 0.00006 0.00000 0.00006 2.10823 A60 2.07119 0.00000 -0.00007 0.00000 -0.00007 2.07112 A61 2.08771 0.00000 0.00001 -0.00000 0.00001 2.08771 A62 2.10143 -0.00000 -0.00001 -0.00000 -0.00001 2.10142 A63 2.09404 -0.00000 -0.00000 0.00001 0.00000 2.09405 A64 2.10018 0.00000 -0.00002 0.00001 -0.00001 2.10017 A65 2.09081 0.00000 0.00001 -0.00000 0.00000 2.09081 A66 2.09219 -0.00000 0.00001 -0.00001 0.00001 2.09220 A67 2.08686 -0.00000 0.00000 -0.00001 -0.00000 2.08686 A68 2.09358 0.00000 0.00000 0.00001 0.00001 2.09359 A69 2.10275 -0.00000 -0.00001 -0.00000 -0.00001 2.10274 A70 2.10482 -0.00000 0.00003 -0.00000 0.00002 2.10484 A71 2.07914 0.00000 -0.00001 0.00001 -0.00000 2.07914 A72 2.09922 -0.00000 -0.00001 -0.00001 -0.00002 2.09920 A73 3.14172 0.00000 0.00000 0.00001 0.00001 3.14173 A74 3.14133 0.00001 -0.00001 0.00009 0.00008 3.14141 D1 -0.00829 0.00001 -0.00006 0.00027 0.00021 -0.00808 D2 3.07539 0.00001 -0.00000 0.00021 0.00021 3.07560 D3 0.00138 -0.00001 0.00008 -0.00026 -0.00018 0.00120 D4 3.12870 -0.00000 0.00029 -0.00006 0.00022 3.12892 D5 -2.88493 0.00001 -0.00022 0.00075 0.00052 -2.88441 D6 -0.82083 0.00001 -0.00020 0.00077 0.00057 -0.82026 D7 1.29045 0.00002 -0.00025 0.00072 0.00047 1.29092 D8 0.00328 0.00001 -0.00002 0.00002 0.00000 0.00328 D9 3.13582 -0.00000 0.00000 0.00003 0.00004 3.13586 D10 -0.01064 -0.00001 0.00005 -0.00012 -0.00007 -0.01071 D11 3.13028 -0.00000 -0.00002 0.00003 0.00001 3.13029 D12 -0.01164 -0.00000 0.00004 -0.00015 -0.00010 -0.01174 D13 -3.03064 0.00001 -0.00017 0.00003 -0.00014 -3.03078 D14 0.00516 -0.00001 -0.00001 0.00008 0.00006 0.00522 D15 -3.12755 0.00000 -0.00004 0.00007 0.00003 -3.12752 D16 0.01477 0.00001 -0.00006 0.00018 0.00011 0.01488 D17 -3.12618 -0.00000 0.00000 0.00003 0.00004 -3.12615 D18 3.02129 0.00000 0.00017 -0.00002 0.00016 3.02145 D19 -0.11966 -0.00001 0.00024 -0.00016 0.00008 -0.11958 D20 1.75478 -0.00001 0.00010 -0.00010 0.00000 1.75478 D21 -0.35504 -0.00001 0.00008 -0.00010 -0.00002 -0.35506 D22 -2.44383 -0.00000 0.00008 -0.00007 0.00000 -2.44382 D23 -1.23863 0.00000 -0.00016 0.00012 -0.00005 -1.23868 D24 2.93473 0.00000 -0.00018 0.00011 -0.00007 2.93466 D25 0.84594 0.00001 -0.00018 0.00014 -0.00004 0.84590 D26 0.01313 -0.00001 0.00002 -0.00021 -0.00019 0.01294 D27 -3.07341 -0.00001 -0.00003 -0.00015 -0.00019 -3.07360 D28 -0.01229 0.00000 0.00004 0.00001 0.00005 -0.01224 D29 -3.14137 0.00000 -0.00017 0.00007 -0.00010 -3.14147 D30 1.20737 -0.00000 -0.00002 0.00000 -0.00002 1.20735 D31 -0.88992 -0.00000 -0.00001 -0.00003 -0.00004 -0.88996 D32 -2.95534 0.00000 -0.00002 0.00003 0.00002 -2.95532 D33 -2.99478 -0.00000 -0.00003 -0.00002 -0.00004 -2.99482 D34 1.19112 -0.00000 -0.00001 -0.00005 -0.00006 1.19106 D35 -0.87430 0.00000 -0.00002 0.00001 -0.00001 -0.87431 D36 -0.89366 -0.00000 -0.00003 -0.00002 -0.00005 -0.89370 D37 -2.99094 -0.00000 -0.00001 -0.00005 -0.00006 -2.99101 D38 1.22682 0.00000 -0.00002 0.00001 -0.00001 1.22681 D39 -0.08483 -0.00000 0.00010 0.00006 0.00016 -0.08467 D40 -3.12032 -0.00000 0.00010 0.00002 0.00012 -3.12021 D41 1.93225 0.00001 0.00006 0.00010 0.00016 1.93241 D42 -1.10324 0.00001 0.00006 0.00006 0.00012 -1.10313 D43 -2.24467 -0.00001 0.00012 0.00008 0.00020 -2.24448 D44 1.00302 -0.00001 0.00012 0.00003 0.00015 1.00317 D45 0.14466 0.00000 0.00007 -0.00023 -0.00015 0.14450 D46 -3.00472 -0.00000 0.00008 -0.00021 -0.00013 -3.00485 D47 -1.89692 -0.00001 0.00010 -0.00026 -0.00016 -1.89708 D48 1.23688 -0.00001 0.00011 -0.00025 -0.00014 1.23674 D49 2.30188 0.00000 0.00004 -0.00024 -0.00020 2.30168 D50 -0.84750 0.00000 0.00005 -0.00022 -0.00017 -0.84767 D51 -3.06524 -0.00000 0.00003 -0.00009 -0.00007 -3.06531 D52 0.01314 -0.00000 0.00006 -0.00006 0.00001 0.01314 D53 -0.02607 -0.00000 0.00003 -0.00005 -0.00003 -0.02610 D54 3.05231 -0.00000 0.00006 -0.00001 0.00005 3.05236 D55 0.01831 0.00000 -0.00006 0.00014 0.00008 0.01839 D56 3.10856 0.00001 -0.00007 0.00018 0.00011 3.10867 D57 -3.01827 0.00000 -0.00006 0.00009 0.00003 -3.01824 D58 0.07198 0.00001 -0.00006 0.00013 0.00006 0.07205 D59 3.13672 -0.00000 0.00004 -0.00007 -0.00003 3.13669 D60 -0.04920 -0.00000 0.00001 -0.00004 -0.00004 -0.04923 D61 0.05620 -0.00000 0.00001 -0.00011 -0.00010 0.05610 D62 -3.12972 -0.00000 -0.00002 -0.00009 -0.00011 -3.12983 D63 -3.10543 0.00001 -0.00004 0.00010 0.00006 -3.10538 D64 0.08008 0.00001 -0.00005 0.00013 0.00008 0.08016 D65 0.08110 0.00000 -0.00001 0.00007 0.00006 0.08117 D66 -3.01657 0.00000 -0.00001 0.00010 0.00009 -3.01648 D67 -0.03570 0.00000 -0.00003 -0.00000 -0.00003 -0.03573 D68 3.05983 0.00000 -0.00002 -0.00003 -0.00006 3.05977 D69 3.04856 -0.00000 0.00006 -0.00007 -0.00000 3.04856 D70 -0.04051 -0.00000 0.00006 -0.00010 -0.00003 -0.04054 D71 0.06334 0.00000 -0.00004 0.00011 0.00007 0.06341 D72 -3.14082 0.00000 0.00002 0.00004 0.00007 -3.14075 D73 -3.07059 0.00000 -0.00004 0.00009 0.00005 -3.07054 D74 0.00844 0.00000 0.00002 0.00002 0.00004 0.00848 D75 0.00586 0.00001 -0.00009 0.00020 0.00011 0.00598 D76 3.13422 0.00000 0.00014 0.00014 0.00027 3.13450 D77 -3.12016 -0.00000 -0.00031 -0.00001 -0.00032 -3.12048 D78 0.00820 -0.00000 -0.00009 -0.00007 -0.00016 0.00804 D79 -2.99818 -0.00000 -0.00310 -0.00010 -0.00320 -3.00138 D80 0.14066 -0.00000 -0.00308 -0.00010 -0.00317 0.13749 D81 0.15735 -0.00000 -0.00333 -0.00004 -0.00337 0.15398 D82 -2.98699 -0.00000 -0.00331 -0.00003 -0.00334 -2.99034 D83 -3.14028 0.00000 -0.00007 0.00000 -0.00007 -3.14035 D84 0.01284 -0.00000 -0.00031 -0.00000 -0.00031 0.01253 D85 0.00407 -0.00000 -0.00009 -0.00000 -0.00010 0.00398 D86 -3.12599 -0.00000 -0.00033 -0.00001 -0.00034 -3.12633 D87 3.14043 -0.00000 0.00008 -0.00001 0.00008 3.14051 D88 0.00082 -0.00000 0.00002 -0.00000 0.00002 0.00084 D89 -0.00385 0.00000 0.00010 0.00000 0.00010 -0.00375 D90 3.13973 0.00000 0.00004 0.00001 0.00005 3.13977 D91 -0.00156 0.00000 0.00001 0.00000 0.00001 -0.00155 D92 -3.13926 -0.00000 -0.00005 -0.00000 -0.00006 -3.13931 D93 3.12874 0.00000 0.00024 0.00001 0.00025 3.12900 D94 -0.00895 0.00000 0.00018 0.00000 0.00018 -0.00877 D95 -0.00121 -0.00000 0.00006 -0.00000 0.00006 -0.00115 D96 -3.14102 -0.00000 0.00005 -0.00000 0.00004 -3.14098 D97 3.13650 0.00000 0.00013 0.00000 0.00013 3.13663 D98 -0.00331 -0.00000 0.00011 0.00000 0.00011 -0.00320 D99 0.00143 0.00000 -0.00005 0.00000 -0.00005 0.00138 D100 3.14148 0.00000 -0.00001 0.00000 -0.00000 3.14148 D101 3.14124 0.00000 -0.00004 0.00000 -0.00004 3.14120 D102 -0.00190 0.00000 0.00001 0.00000 0.00001 -0.00189 D103 0.00113 -0.00000 -0.00003 -0.00000 -0.00003 0.00110 D104 3.14071 -0.00000 0.00003 -0.00001 0.00003 3.14073 D105 -3.13891 -0.00000 -0.00008 -0.00000 -0.00008 -3.13899 D106 0.00067 0.00000 -0.00002 -0.00001 -0.00002 0.00064 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.012650 0.000006 NO RMS Displacement 0.002057 0.000004 NO Predicted change in Energy=-4.337810D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179853 5.336083 7.761111 2 9 0 -0.069018 7.403711 1.240136 3 9 0 2.951671 10.138989 4.857039 4 8 0 2.666412 5.909131 5.074759 5 1 0 1.717682 5.732582 5.012040 6 7 0 4.860113 6.190499 1.576020 7 7 0 4.824894 8.207511 2.601292 8 7 0 4.673350 7.211745 3.502427 9 7 0 1.852898 7.716995 8.778062 10 7 0 -0.038540 9.148528 15.997003 11 6 0 4.936223 7.543297 1.465713 12 6 0 4.685824 6.021219 2.873927 13 6 0 4.379111 7.500927 4.880805 14 6 0 2.869272 7.302333 5.168346 15 6 0 2.036584 8.088004 4.107404 16 6 0 1.298413 7.382883 3.153582 17 6 0 0.637103 8.093812 2.160927 18 6 0 0.643728 9.491449 2.126646 19 6 0 1.408514 10.180438 3.052570 20 6 0 2.102475 9.477706 4.001078 21 6 0 2.504806 7.833151 6.496810 22 6 0 2.167101 7.108434 7.623394 23 6 0 1.770307 5.493274 9.387850 24 6 0 1.638818 6.840466 9.765459 25 6 0 1.281976 7.312818 11.110190 26 6 0 1.214084 6.435429 12.201587 27 6 0 0.873661 6.903457 13.461830 28 6 0 0.597452 8.265716 13.643645 29 6 0 0.665481 9.153104 12.559511 30 6 0 1.006371 8.674584 11.304566 31 6 0 0.246824 8.752489 14.941484 32 1 0 5.085658 8.053859 0.524097 33 1 0 4.565725 5.085941 3.399646 34 1 0 1.271495 6.299953 3.128360 35 1 0 0.009835 9.991871 1.393830 36 1 0 2.504123 8.910941 6.619033 37 1 0 1.627836 4.615140 10.004227 38 1 0 1.436325 5.380426 12.080732 39 1 0 0.823847 6.222958 14.305221 40 1 0 0.450368 10.206282 12.707149 41 1 0 1.061614 9.350451 10.458083 42 1 0 4.671734 8.530555 5.073669 43 1 0 4.942996 6.826862 5.529743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.201084 0.000000 3 F 5.665443 5.448696 0.000000 4 O 2.789553 4.941729 4.245053 0.000000 5 H 2.815706 4.495801 4.578556 0.967053 0.000000 6 N 6.794789 5.087341 5.477025 4.139162 4.678759 7 N 6.470323 5.142881 3.511120 4.007448 4.646692 8 N 5.279396 5.257839 3.656215 2.863011 3.633569 9 N 2.609566 7.785386 4.737909 4.200551 4.259002 10 N 9.342694 14.859692 11.576752 11.709221 11.637113 11 C 7.218130 5.012266 4.709262 4.565934 5.119973 12 C 5.534787 5.214316 4.888358 2.989022 3.669429 13 C 4.221309 5.748894 2.999587 2.346225 3.198042 14 C 3.326239 4.906594 2.854877 1.411000 1.953128 15 C 4.576371 3.622574 2.367673 2.465754 2.543241 16 C 5.118168 2.351931 3.637464 2.781058 2.520544 17 C 6.430179 1.350075 4.099877 4.169094 3.856411 18 C 7.167562 2.377511 3.633312 5.061188 4.858803 19 C 6.799492 3.630183 2.374691 4.890360 4.870167 20 C 5.594361 4.079171 1.375172 3.769024 3.898213 21 C 2.817694 5.868697 2.864512 2.397956 2.690073 22 C 1.777740 6.770037 4.177623 2.860626 2.985652 23 C 1.684849 8.568438 6.595949 4.424781 4.382664 24 C 2.563845 8.712926 6.057758 4.891421 4.881457 25 C 3.991241 9.962500 7.062367 6.349286 6.314619 26 C 4.675372 11.078688 8.407019 7.292319 7.241353 27 C 6.054832 12.268199 9.424926 8.633979 8.572180 28 C 6.759508 12.451275 9.287408 9.124686 9.065113 29 C 6.315665 11.477287 8.094858 8.399321 8.352929 30 C 5.007866 10.201192 6.891972 7.015266 6.982637 31 C 8.183288 13.771198 10.532550 10.549472 10.482229 32 H 8.258595 5.244625 5.260804 5.582216 6.072333 33 H 4.977684 5.613946 5.501133 2.662900 3.336062 34 H 4.818355 2.565277 4.533158 2.426315 2.017237 35 H 8.180930 2.593918 4.546412 6.105359 5.843777 36 H 3.766843 6.150230 2.193861 3.379642 3.647311 37 H 2.419928 9.352258 7.665441 5.201221 5.116510 38 H 4.383370 11.130061 8.781910 7.132762 7.083049 39 H 6.741712 13.148682 10.446583 9.417800 9.348937 40 H 7.153548 11.815944 8.239252 9.034917 8.990816 41 H 4.963796 9.488870 5.963707 6.587733 6.571056 42 H 4.861735 6.200039 2.364869 3.300482 4.069260 43 H 3.851803 6.622218 3.922766 2.496412 3.445013 6 7 8 9 10 6 N 0.000000 7 N 2.262910 0.000000 8 N 2.188348 1.351503 0.000000 9 N 7.952542 6.872107 6.003545 0.000000 10 N 15.514879 14.282282 13.493238 7.598680 0.000000 11 C 1.359421 1.320270 2.080200 7.937727 15.442908 12 C 1.320452 2.207610 1.346298 6.764609 14.293873 13 C 3.587504 2.427790 1.438794 4.649414 12.074771 14 C 4.254929 3.351652 2.457273 3.772931 11.363258 15 C 4.240370 3.171329 2.843653 4.688969 12.115833 16 C 4.073841 3.663483 3.397231 5.661612 13.032974 17 C 4.668889 4.212416 4.343841 6.738444 13.892657 18 C 5.383063 4.399538 4.829874 6.989429 13.891361 19 C 5.478444 3.970862 4.435613 6.248782 13.065877 20 C 4.928610 3.314266 3.463038 5.097251 12.189936 21 C 5.697363 4.549507 3.749008 2.375413 9.922323 22 C 6.683236 5.787344 4.824347 1.342508 8.896301 23 C 8.429573 7.921803 6.783731 2.307293 7.766191 24 C 8.824177 7.958969 6.969348 1.337568 6.853672 25 C 10.245148 9.260351 8.330048 2.434776 5.384657 26 C 11.236378 10.408838 9.393859 3.710933 4.830647 27 C 12.556774 11.630309 10.664070 4.853703 3.507073 28 C 12.965507 11.824053 10.980351 5.054813 2.592709 29 C 12.124728 10.833328 10.092704 4.215653 3.508848 30 C 10.754841 9.515580 8.744141 2.831396 4.830676 31 C 14.369476 13.173309 12.362041 6.452867 1.162927 32 H 2.151633 2.099130 3.122436 8.870860 16.336050 33 H 2.152283 3.232451 2.131006 6.573373 14.014181 34 H 3.911510 4.067336 3.541738 5.853646 13.245095 35 H 6.165129 5.275102 5.824402 7.943477 14.627585 36 H 6.195439 4.692870 4.160053 2.551668 9.719461 37 H 9.163189 8.827783 7.634848 3.342998 7.696868 38 H 11.078245 10.456319 9.349833 4.067028 5.631252 39 H 13.353840 12.527123 11.510723 5.817266 3.487807 40 H 12.628317 11.191957 10.560669 4.858123 3.490131 41 H 10.163903 8.786225 8.124029 2.473212 5.650730 42 H 4.212469 2.498092 2.051357 4.725489 11.911666 43 H 4.005465 3.239749 2.081071 4.570844 11.822409 11 12 13 14 15 11 C 0.000000 12 C 2.088657 0.000000 13 C 3.460494 2.512203 0.000000 14 C 4.247333 3.194600 1.549753 0.000000 15 C 3.960194 3.579321 2.535792 1.560848 0.000000 16 C 4.013514 3.661542 3.533827 2.556043 1.397092 17 C 4.389626 4.603928 4.663891 3.828001 2.397364 18 C 4.760004 5.379542 5.049818 4.358580 2.798770 19 C 4.681597 5.298280 4.398485 3.859250 2.425990 20 C 4.266162 4.459984 3.140804 2.585100 1.395320 21 C 5.595332 4.600567 2.496972 1.476286 2.448151 22 C 6.765661 5.484837 3.545255 2.560840 3.652229 23 C 8.774159 7.156127 5.581217 4.720660 5.889536 24 C 8.958383 7.579487 5.639616 4.781296 5.807595 25 C 10.316132 9.005023 6.959373 6.150214 7.085856 26 C 11.416684 9.961415 8.046524 7.277201 8.302007 27 C 12.681507 11.287808 9.288657 8.539522 9.500570 28 C 12.947928 11.736242 9.574613 8.827229 9.645858 29 C 11.995960 10.944515 8.688111 7.931669 8.628585 30 C 10.654884 9.573630 7.349664 6.557947 7.294145 31 C 14.319532 13.144980 10.948035 10.222251 11.001003 32 H 1.081502 3.132602 4.448129 5.200597 4.705115 33 H 3.148962 1.079606 2.839157 3.304337 3.988716 34 H 4.211951 3.435124 3.764397 2.778345 2.177387 35 H 5.501816 6.310439 6.119998 5.445821 3.885345 36 H 5.860227 5.209235 2.919787 2.196690 2.684045 37 H 9.613830 7.884765 6.492051 5.669913 6.855682 38 H 11.384460 9.784432 8.061977 7.316293 8.441875 39 H 13.546509 12.067728 10.153459 9.425036 10.437653 40 H 12.392911 11.495481 9.165458 8.433123 8.997711 41 H 9.956962 9.040912 6.747781 5.953464 6.547935 42 H 3.749930 3.337039 1.087639 2.183200 2.841397 43 H 4.126702 2.787213 1.092452 2.158011 3.472860 16 17 18 19 20 16 C 0.000000 17 C 1.388567 0.000000 18 C 2.435009 1.398074 0.000000 19 C 2.801543 2.396688 1.384536 0.000000 20 C 2.398551 2.729218 2.375211 1.369336 0.000000 21 C 3.582638 4.728228 5.031093 4.309803 3.015810 22 C 4.561705 5.757639 6.181721 5.559235 4.328833 23 C 6.531416 7.763721 8.365385 7.888990 6.708453 24 C 6.642816 7.771951 8.146741 7.501422 6.355951 25 C 7.956933 9.006394 9.265952 8.553625 7.476593 26 C 9.097866 10.193037 10.543672 9.887740 8.791646 27 C 10.328128 11.365884 11.629143 10.925995 9.881426 28 C 10.550457 11.484073 11.582134 10.793278 9.834283 29 C 9.591965 10.452438 10.438374 9.591113 8.684302 30 C 8.257863 9.169503 9.221334 8.397901 7.428821 31 C 11.913702 12.803469 12.842262 12.030580 11.120336 32 H 4.659144 4.740301 4.936150 4.943370 4.797512 33 H 4.001476 5.100567 6.034161 6.003527 5.071185 34 H 1.083558 2.134551 3.403406 3.883643 3.398570 35 H 3.400586 2.141152 1.090533 2.177907 3.382492 36 H 3.974675 4.901854 4.896897 3.941020 2.708548 37 H 7.395961 8.637133 9.316820 8.907647 7.740001 38 H 9.150019 10.315220 10.798730 10.224901 9.083627 39 H 11.221840 12.288973 12.610836 11.942598 10.881344 40 H 9.998070 10.757332 10.606386 9.702041 8.891342 41 H 7.568561 8.402508 8.343102 7.459949 6.541597 42 H 4.047614 4.995304 5.082627 4.177985 2.940857 43 H 4.386147 5.612023 6.096295 5.465841 4.175207 21 22 23 24 25 21 C 0.000000 22 C 1.381467 0.000000 23 C 3.791124 2.424767 0.000000 24 C 3.524121 2.222461 1.405278 0.000000 25 C 4.800973 3.603189 2.552581 1.469270 0.000000 26 C 6.013657 4.724514 3.018967 2.505828 1.401988 27 C 7.213631 5.983505 4.403397 3.775260 2.421674 28 C 7.409613 6.328232 5.212851 4.260998 2.791949 29 C 6.471611 5.549846 4.967337 3.755317 2.422240 30 C 5.105667 4.165470 3.791851 2.476454 1.402906 31 C 8.789550 7.742404 6.617125 5.690757 4.221730 32 H 6.510208 7.733811 9.803789 9.937596 11.273088 33 H 4.624605 5.261552 6.621093 7.222792 8.671476 34 H 3.901052 4.654147 6.330937 6.669196 8.045845 35 H 6.076624 7.195518 9.340289 9.092256 10.158904 36 H 1.084698 2.090778 4.459292 3.864663 4.921192 37 H 4.840107 3.489368 1.082283 2.238125 2.936025 38 H 6.191744 4.836105 2.715860 2.744669 2.167929 39 H 8.147984 6.872788 5.060511 4.653486 3.406744 40 H 6.958504 6.195837 5.913749 4.625437 3.407929 41 H 4.480701 3.779444 4.065152 2.667005 2.150756 42 H 2.684638 3.846649 6.021255 5.836769 7.029433 43 H 2.809379 3.488302 5.170048 5.372064 6.691832 26 27 28 29 30 26 C 0.000000 27 C 1.386776 0.000000 28 C 2.410335 1.401820 0.000000 29 C 2.795502 2.432782 1.402651 0.000000 30 C 2.421075 2.794332 2.409498 1.385668 0.000000 31 C 3.716368 2.449739 1.429781 2.451440 3.716202 32 H 12.408553 13.654643 13.867640 12.868470 11.543154 33 H 9.514662 10.871166 11.436681 10.754388 9.382703 34 H 9.074421 10.358721 10.718665 9.871897 8.518187 35 H 11.441421 12.486838 12.384784 11.216321 10.047438 36 H 6.241577 7.315208 7.307317 6.223226 4.924769 37 H 2.883233 4.214284 5.256782 5.296104 4.307688 38 H 1.084909 2.131582 3.386931 3.880274 3.411564 39 H 2.150048 1.084836 2.159120 3.414431 3.879139 40 H 3.880488 3.414290 2.159735 1.085014 2.149995 41 H 3.400060 3.878866 3.397043 2.147527 1.084612 42 H 8.194640 9.350617 9.492860 8.513252 7.230471 43 H 7.653202 8.915343 9.316086 8.551384 7.229085 31 32 33 34 35 31 C 0.000000 32 H 15.223780 0.000000 33 H 12.857314 4.165051 0.000000 34 H 12.108460 4.940264 3.521274 0.000000 35 H 13.606292 5.502391 6.989105 4.269735 0.000000 36 H 8.624599 6.674366 5.407890 4.530058 5.890045 37 H 6.587971 10.660872 7.243848 7.088238 10.279402 38 H 4.579260 12.410508 9.232612 9.000982 11.726473 39 H 2.671388 14.540792 11.585596 11.186088 13.474842 40 H 2.673425 13.211571 11.392263 10.377228 11.323923 41 H 4.595904 10.796210 8.960266 7.941941 9.147586 42 H 10.816786 4.593167 3.831313 4.507931 6.116369 43 H 10.693126 5.155810 2.776770 4.418619 7.173503 36 37 38 39 40 36 H 0.000000 37 H 5.539072 0.000000 38 H 6.590515 2.221309 0.000000 39 H 8.314209 4.661548 2.456286 0.000000 40 H 6.554462 6.320845 4.965218 4.308154 0.000000 41 H 4.124598 4.790591 4.305171 4.963691 2.482814 42 H 2.689122 6.993296 8.336073 10.264151 8.882455 43 H 3.387925 5.991911 7.569965 9.712935 9.116981 41 42 43 41 H 0.000000 42 H 6.534302 0.000000 43 H 6.761816 1.784421 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399909 0.0577922 0.0549539 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1428170398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0980441507 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.002984 -0.001703 0.000949 Rot= 1.000000 0.000029 -0.000011 -0.000113 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2432 2186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2009 743. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026724 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000005734 0.000044316 0.000005629 2 9 0.000006978 0.000003425 -0.000001282 3 9 -0.000039334 -0.000042836 -0.000043152 4 8 0.000027125 0.000040169 0.000034723 5 1 -0.000024997 -0.000000337 -0.000015165 6 7 0.000015877 0.000006952 -0.000021452 7 7 0.000015524 0.000001830 -0.000004284 8 7 0.000031361 -0.000006438 -0.000006172 9 7 -0.000001901 0.000007122 0.000012230 10 7 0.000008392 -0.000006085 -0.000015058 11 6 -0.000028481 0.000002275 0.000004432 12 6 -0.000022076 0.000005613 0.000031175 13 6 -0.000022677 0.000010399 -0.000000702 14 6 -0.000045473 -0.000034867 0.000009513 15 6 -0.000006839 -0.000008392 -0.000010337 16 6 0.000012097 -0.000007665 0.000020539 17 6 -0.000006342 0.000038790 0.000001573 18 6 0.000006056 -0.000044693 -0.000002167 19 6 -0.000033684 0.000018696 -0.000028693 20 6 0.000078962 0.000030832 0.000076079 21 6 0.000021548 -0.000030755 -0.000024826 22 6 0.000002040 -0.000040103 -0.000010741 23 6 0.000003245 -0.000012879 -0.000018096 24 6 -0.000008195 0.000009629 0.000016139 25 6 0.000003637 0.000013535 -0.000013249 26 6 -0.000003205 0.000002024 -0.000001352 27 6 -0.000000930 0.000015196 -0.000006197 28 6 0.000010312 -0.000012621 -0.000022923 29 6 -0.000001243 -0.000007352 0.000015415 30 6 0.000004478 -0.000014325 -0.000009665 31 6 -0.000016706 0.000012875 0.000033667 32 1 0.000002499 -0.000001436 -0.000004908 33 1 0.000004314 -0.000007736 0.000000250 34 1 -0.000006482 -0.000004993 -0.000014709 35 1 -0.000004854 0.000011704 0.000000568 36 1 0.000005697 0.000007035 0.000010464 37 1 0.000003286 -0.000003576 0.000001269 38 1 0.000001524 -0.000007036 -0.000003788 39 1 -0.000000467 -0.000003321 0.000003905 40 1 -0.000000027 0.000002332 0.000001192 41 1 0.000000609 0.000003128 -0.000000849 42 1 0.000002547 0.000012147 0.000005134 43 1 0.000011539 -0.000002577 -0.000004127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078962 RMS 0.000019677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072203 RMS 0.000010062 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= -5.80D-08 DEPred=-4.34D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.72D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00025 0.00310 0.00525 0.00753 0.01101 Eigenvalues --- 0.01292 0.01528 0.01562 0.01750 0.01795 Eigenvalues --- 0.01822 0.01848 0.02006 0.02022 0.02061 Eigenvalues --- 0.02062 0.02123 0.02127 0.02143 0.02165 Eigenvalues --- 0.02166 0.02184 0.02195 0.02199 0.02208 Eigenvalues --- 0.02235 0.02300 0.02396 0.02474 0.02506 Eigenvalues --- 0.02527 0.02630 0.03435 0.04602 0.05515 Eigenvalues --- 0.05569 0.06148 0.06362 0.06887 0.07623 Eigenvalues --- 0.07951 0.08437 0.09249 0.12085 0.13069 Eigenvalues --- 0.15762 0.15797 0.15857 0.15975 0.16000 Eigenvalues --- 0.16003 0.16006 0.16013 0.16065 0.16120 Eigenvalues --- 0.16391 0.17089 0.20305 0.22040 0.22800 Eigenvalues --- 0.22929 0.23130 0.23655 0.23714 0.23794 Eigenvalues --- 0.24011 0.24233 0.24899 0.24983 0.24998 Eigenvalues --- 0.25114 0.25152 0.25613 0.25897 0.26969 Eigenvalues --- 0.28211 0.29336 0.32622 0.33630 0.34354 Eigenvalues --- 0.34431 0.34910 0.35060 0.35266 0.35301 Eigenvalues --- 0.35318 0.35384 0.35466 0.35594 0.35732 Eigenvalues --- 0.35905 0.36060 0.36386 0.38485 0.40151 Eigenvalues --- 0.40725 0.41146 0.41611 0.42327 0.42663 Eigenvalues --- 0.43331 0.44533 0.44844 0.45361 0.45960 Eigenvalues --- 0.46421 0.46629 0.46760 0.47972 0.48767 Eigenvalues --- 0.49504 0.51017 0.51751 0.52226 0.53787 Eigenvalues --- 0.54310 0.54649 0.56114 0.56624 0.60006 Eigenvalues --- 0.66126 0.79904 1.27876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.22614173D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.82360 -1.85578 0.03218 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00383233 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35944 -0.00004 0.00007 -0.00008 -0.00001 3.35944 R2 3.18390 -0.00001 -0.00009 -0.00000 -0.00009 3.18382 R3 2.55127 -0.00000 -0.00001 -0.00000 -0.00001 2.55126 R4 2.59870 -0.00007 0.00005 -0.00006 -0.00001 2.59869 R5 1.82747 0.00003 -0.00005 0.00001 -0.00004 1.82743 R6 2.66640 -0.00004 0.00012 -0.00004 0.00008 2.66649 R7 2.56893 -0.00000 0.00002 -0.00000 0.00001 2.56895 R8 2.49529 0.00002 0.00003 0.00000 0.00004 2.49533 R9 2.55397 0.00001 0.00002 -0.00000 0.00001 2.55398 R10 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49494 R11 2.54413 -0.00001 -0.00003 0.00000 -0.00003 2.54410 R12 2.71893 0.00000 0.00003 0.00000 0.00003 2.71896 R13 2.53697 0.00001 -0.00004 0.00000 -0.00004 2.53693 R14 2.52764 -0.00001 0.00005 -0.00000 0.00004 2.52768 R15 2.19761 -0.00002 0.00001 -0.00000 0.00001 2.19762 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04016 0.00001 -0.00001 0.00000 -0.00000 2.04016 R18 2.92861 0.00001 -0.00009 0.00003 -0.00006 2.92855 R19 2.05534 0.00001 -0.00001 0.00001 -0.00000 2.05534 R20 2.06443 0.00001 -0.00001 0.00000 -0.00000 2.06443 R21 2.94958 -0.00001 -0.00013 0.00004 -0.00009 2.94949 R22 2.78978 -0.00003 0.00000 -0.00005 -0.00005 2.78973 R23 2.64012 0.00000 -0.00002 0.00000 -0.00002 2.64011 R24 2.63677 0.00000 0.00003 0.00002 0.00005 2.63682 R25 2.62401 0.00001 0.00000 0.00001 0.00001 2.62402 R26 2.04763 0.00001 0.00001 0.00001 0.00002 2.04764 R27 2.64198 -0.00003 0.00003 -0.00002 0.00001 2.64199 R28 2.61639 -0.00000 0.00003 -0.00001 0.00002 2.61641 R29 2.06081 0.00001 0.00000 0.00001 0.00001 2.06081 R30 2.58767 0.00004 -0.00004 0.00002 -0.00001 2.58766 R31 2.61059 -0.00002 0.00001 -0.00002 -0.00001 2.61058 R32 2.04978 0.00001 0.00001 0.00000 0.00001 2.04980 R33 2.65559 0.00001 0.00001 0.00001 0.00002 2.65561 R34 2.04522 0.00000 -0.00001 0.00000 -0.00001 2.04521 R35 2.77652 -0.00002 0.00002 -0.00001 0.00001 2.77653 R36 2.64937 -0.00000 0.00002 -0.00000 0.00002 2.64939 R37 2.65111 -0.00001 0.00001 -0.00001 0.00001 2.65111 R38 2.62063 0.00000 0.00001 -0.00000 0.00001 2.62064 R39 2.05018 0.00001 -0.00002 0.00000 -0.00002 2.05016 R40 2.64906 -0.00001 -0.00001 -0.00000 -0.00001 2.64904 R41 2.05004 0.00000 -0.00001 0.00000 -0.00001 2.05003 R42 2.65063 -0.00001 0.00000 -0.00001 -0.00000 2.65062 R43 2.70190 0.00002 -0.00002 0.00001 -0.00000 2.70189 R44 2.61853 0.00001 -0.00000 0.00001 0.00000 2.61854 R45 2.05038 0.00000 -0.00001 0.00000 -0.00001 2.05037 R46 2.04962 0.00000 -0.00001 0.00000 -0.00001 2.04961 A1 1.55083 0.00001 -0.00000 -0.00001 -0.00001 1.55082 A2 1.90245 -0.00001 0.00002 0.00001 0.00004 1.90249 A3 1.78720 0.00000 0.00002 -0.00002 -0.00000 1.78720 A4 1.78470 -0.00000 0.00004 -0.00002 0.00002 1.78472 A5 1.91689 0.00000 -0.00002 0.00001 -0.00001 1.91688 A6 2.11019 0.00001 0.00002 -0.00000 0.00002 2.11020 A7 2.24831 -0.00001 0.00001 -0.00002 -0.00002 2.24830 A8 1.95554 -0.00001 0.00008 -0.00003 0.00005 1.95559 A9 2.01100 0.00000 -0.00005 0.00003 -0.00002 2.01098 A10 2.15097 -0.00000 0.00002 -0.00002 -0.00001 2.15096 A11 2.12118 0.00000 0.00003 -0.00001 0.00002 2.12120 A12 1.92487 -0.00001 0.00000 0.00000 0.00001 1.92488 A13 2.21979 -0.00000 0.00006 -0.00002 0.00004 2.21983 A14 2.13853 0.00001 -0.00006 0.00001 -0.00005 2.13848 A15 1.92968 0.00000 -0.00005 0.00001 -0.00003 1.92965 A16 1.88087 0.00000 -0.00005 0.00001 -0.00003 1.88084 A17 1.91719 -0.00001 0.00006 -0.00005 0.00002 1.91720 A18 1.92893 -0.00000 0.00007 0.00001 0.00009 1.92901 A19 1.88977 0.00001 -0.00000 0.00002 0.00001 1.88978 A20 1.91761 -0.00000 -0.00004 -0.00001 -0.00005 1.91756 A21 1.82791 0.00002 -0.00005 0.00004 -0.00002 1.82789 A22 1.95544 0.00000 0.00001 0.00004 0.00006 1.95550 A23 1.95975 -0.00001 0.00004 -0.00010 -0.00005 1.95969 A24 1.90617 -0.00001 0.00009 0.00002 0.00011 1.90628 A25 1.94057 -0.00001 0.00010 0.00001 0.00010 1.94068 A26 1.87440 0.00001 -0.00017 -0.00001 -0.00018 1.87422 A27 2.08505 0.00002 0.00012 -0.00001 0.00011 2.08515 A28 2.12697 -0.00003 -0.00004 0.00001 -0.00004 2.12693 A29 2.06644 0.00000 -0.00006 0.00001 -0.00006 2.06638 A30 2.07292 -0.00001 0.00006 -0.00001 0.00005 2.07297 A31 2.13345 0.00002 0.00001 0.00004 0.00006 2.13351 A32 2.07512 -0.00001 -0.00006 -0.00004 -0.00010 2.07502 A33 2.06571 -0.00001 -0.00001 -0.00000 -0.00001 2.06569 A34 2.09065 -0.00001 0.00006 -0.00000 0.00006 2.09071 A35 2.12598 0.00001 -0.00005 0.00001 -0.00004 2.12594 A36 2.07567 0.00000 0.00004 -0.00000 0.00003 2.07570 A37 2.06287 0.00001 -0.00007 0.00002 -0.00005 2.06282 A38 2.14376 -0.00001 0.00003 -0.00002 0.00001 2.14377 A39 2.08036 -0.00000 -0.00006 0.00001 -0.00005 2.08031 A40 2.04954 -0.00001 -0.00008 0.00003 -0.00006 2.04949 A41 2.09130 0.00002 0.00002 0.00000 0.00002 2.09132 A42 2.14121 -0.00001 0.00007 -0.00002 0.00005 2.14125 A43 2.22127 0.00001 0.00011 -0.00007 0.00003 2.22130 A44 2.04747 0.00000 -0.00008 0.00006 -0.00002 2.04745 A45 2.01442 -0.00001 -0.00002 0.00001 -0.00001 2.01441 A46 1.96815 0.00001 -0.00005 0.00004 -0.00001 1.96814 A47 2.19497 0.00000 0.00003 -0.00004 -0.00002 2.19496 A48 2.11859 -0.00001 0.00002 0.00002 0.00004 2.11863 A49 1.95156 -0.00000 0.00008 -0.00000 0.00007 1.95163 A50 2.10154 0.00000 -0.00012 -0.00000 -0.00012 2.10141 A51 2.22999 0.00000 0.00005 0.00000 0.00006 2.23005 A52 1.99862 -0.00000 -0.00010 0.00000 -0.00010 1.99852 A53 2.09882 -0.00001 -0.00002 -0.00002 -0.00003 2.09879 A54 2.18567 0.00001 0.00012 0.00002 0.00014 2.18581 A55 2.12122 -0.00001 0.00009 -0.00001 0.00008 2.12130 A56 2.07897 0.00001 -0.00004 0.00001 -0.00003 2.07894 A57 2.08299 0.00000 -0.00005 0.00000 -0.00005 2.08294 A58 2.10379 -0.00000 0.00002 -0.00000 0.00002 2.10380 A59 2.10823 -0.00000 0.00011 -0.00001 0.00010 2.10832 A60 2.07112 0.00000 -0.00012 0.00001 -0.00011 2.07101 A61 2.08771 0.00000 0.00001 0.00000 0.00001 2.08773 A62 2.10142 -0.00000 -0.00002 0.00000 -0.00002 2.10140 A63 2.09405 -0.00000 0.00001 -0.00000 0.00001 2.09405 A64 2.10017 -0.00000 -0.00002 -0.00000 -0.00002 2.10016 A65 2.09081 0.00000 0.00001 0.00001 0.00001 2.09082 A66 2.09220 -0.00000 0.00001 -0.00001 0.00000 2.09221 A67 2.08686 0.00000 -0.00001 0.00000 -0.00000 2.08685 A68 2.09359 -0.00000 0.00002 -0.00000 0.00002 2.09361 A69 2.10274 -0.00000 -0.00002 -0.00000 -0.00002 2.10272 A70 2.10484 -0.00000 0.00004 -0.00000 0.00004 2.10488 A71 2.07914 0.00000 -0.00001 0.00001 -0.00000 2.07914 A72 2.09920 -0.00000 -0.00004 -0.00000 -0.00004 2.09916 A73 3.14173 0.00000 0.00001 -0.00000 0.00001 3.14174 A74 3.14141 0.00001 0.00015 0.00002 0.00017 3.14158 D1 -0.00808 -0.00000 0.00040 -0.00044 -0.00005 -0.00812 D2 3.07560 0.00000 0.00038 -0.00017 0.00021 3.07581 D3 0.00120 0.00000 -0.00033 0.00044 0.00011 0.00131 D4 3.12892 0.00000 0.00039 0.00015 0.00054 3.12946 D5 -2.88441 0.00001 0.00097 0.00012 0.00109 -2.88332 D6 -0.82026 0.00000 0.00105 0.00019 0.00124 -0.81902 D7 1.29092 0.00001 0.00086 0.00014 0.00100 1.29192 D8 0.00328 0.00001 0.00000 0.00014 0.00014 0.00342 D9 3.13586 -0.00000 0.00007 -0.00003 0.00004 3.13590 D10 -0.01071 -0.00001 -0.00013 -0.00004 -0.00017 -0.01088 D11 3.13029 -0.00000 0.00003 -0.00003 -0.00001 3.13029 D12 -0.01174 0.00001 -0.00020 0.00013 -0.00006 -0.01180 D13 -3.03078 0.00001 -0.00025 0.00024 -0.00001 -3.03080 D14 0.00522 -0.00001 0.00012 -0.00017 -0.00005 0.00517 D15 -3.12752 0.00000 0.00006 -0.00000 0.00005 -3.12747 D16 0.01488 0.00000 0.00022 -0.00006 0.00015 0.01504 D17 -3.12615 -0.00000 0.00007 -0.00007 -0.00000 -3.12615 D18 3.02145 -0.00001 0.00028 -0.00018 0.00010 3.02155 D19 -0.11958 -0.00001 0.00013 -0.00018 -0.00005 -0.11964 D20 1.75478 -0.00001 -0.00001 -0.00006 -0.00006 1.75472 D21 -0.35506 -0.00000 -0.00004 -0.00009 -0.00013 -0.35519 D22 -2.44382 0.00000 0.00000 -0.00006 -0.00006 -2.44388 D23 -1.23868 -0.00000 -0.00007 0.00007 -0.00001 -1.23869 D24 2.93466 0.00000 -0.00011 0.00004 -0.00007 2.93459 D25 0.84590 0.00001 -0.00007 0.00007 -0.00000 0.84590 D26 0.01294 -0.00000 -0.00035 0.00032 -0.00003 0.01291 D27 -3.07360 -0.00000 -0.00034 0.00006 -0.00028 -3.07387 D28 -0.01224 0.00000 0.00010 0.00003 0.00012 -0.01212 D29 -3.14147 0.00000 -0.00017 -0.00007 -0.00024 3.14148 D30 1.20735 0.00000 -0.00004 0.00002 -0.00002 1.20733 D31 -0.88996 -0.00001 -0.00007 -0.00006 -0.00013 -0.89009 D32 -2.95532 -0.00000 0.00003 -0.00007 -0.00004 -2.95536 D33 -2.99482 0.00000 -0.00008 0.00005 -0.00003 -2.99485 D34 1.19106 -0.00000 -0.00011 -0.00003 -0.00014 1.19092 D35 -0.87431 -0.00000 -0.00001 -0.00004 -0.00004 -0.87435 D36 -0.89370 0.00001 -0.00008 0.00006 -0.00003 -0.89373 D37 -2.99101 -0.00000 -0.00012 -0.00003 -0.00014 -2.99115 D38 1.22681 0.00000 -0.00001 -0.00003 -0.00005 1.22677 D39 -0.08467 -0.00001 0.00029 -0.00012 0.00017 -0.08450 D40 -3.12021 -0.00001 0.00021 -0.00015 0.00006 -3.12014 D41 1.93241 0.00001 0.00029 -0.00004 0.00025 1.93266 D42 -1.10313 0.00001 0.00021 -0.00007 0.00014 -1.10298 D43 -2.24448 -0.00001 0.00035 -0.00002 0.00033 -2.24415 D44 1.00317 -0.00001 0.00027 -0.00005 0.00022 1.00339 D45 0.14450 -0.00001 -0.00028 -0.00056 -0.00084 0.14366 D46 -3.00485 -0.00000 -0.00024 -0.00041 -0.00065 -3.00550 D47 -1.89708 -0.00001 -0.00030 -0.00055 -0.00085 -1.89794 D48 1.23674 -0.00001 -0.00026 -0.00040 -0.00066 1.23608 D49 2.30168 0.00000 -0.00036 -0.00058 -0.00093 2.30075 D50 -0.84767 0.00000 -0.00031 -0.00043 -0.00074 -0.84842 D51 -3.06531 -0.00000 -0.00012 -0.00005 -0.00018 -3.06549 D52 0.01314 -0.00000 0.00001 -0.00010 -0.00009 0.01306 D53 -0.02610 -0.00000 -0.00005 -0.00003 -0.00007 -0.02617 D54 3.05236 -0.00000 0.00009 -0.00007 0.00002 3.05238 D55 0.01839 0.00000 0.00015 0.00005 0.00019 0.01858 D56 3.10867 0.00001 0.00021 0.00014 0.00035 3.10902 D57 -3.01824 0.00000 0.00006 0.00002 0.00008 -3.01816 D58 0.07205 0.00000 0.00012 0.00012 0.00023 0.07228 D59 3.13669 -0.00000 -0.00005 -0.00003 -0.00008 3.13661 D60 -0.04923 -0.00000 -0.00006 -0.00007 -0.00013 -0.04936 D61 0.05610 -0.00000 -0.00019 0.00001 -0.00018 0.05592 D62 -3.12983 -0.00000 -0.00020 -0.00003 -0.00023 -3.13005 D63 -3.10538 0.00000 0.00011 0.00004 0.00014 -3.10523 D64 0.08016 0.00001 0.00015 0.00007 0.00022 0.08037 D65 0.08117 0.00000 0.00012 0.00008 0.00020 0.08136 D66 -3.01648 0.00000 0.00016 0.00011 0.00027 -3.01621 D67 -0.03573 0.00000 -0.00006 0.00001 -0.00004 -0.03577 D68 3.05977 0.00000 -0.00010 -0.00002 -0.00012 3.05965 D69 3.04856 -0.00000 -0.00001 -0.00001 -0.00002 3.04854 D70 -0.04054 -0.00000 -0.00007 -0.00011 -0.00018 -0.04072 D71 0.06341 -0.00000 0.00014 -0.00014 0.00000 0.06341 D72 -3.14075 0.00000 0.00012 0.00016 0.00028 -3.14047 D73 -3.07054 -0.00000 0.00009 -0.00028 -0.00019 -3.07073 D74 0.00848 0.00000 0.00008 0.00001 0.00009 0.00857 D75 0.00598 -0.00000 0.00021 -0.00037 -0.00016 0.00582 D76 3.13450 -0.00000 0.00049 -0.00027 0.00022 3.13472 D77 -3.12048 -0.00000 -0.00057 -0.00006 -0.00063 -3.12111 D78 0.00804 -0.00000 -0.00029 0.00004 -0.00025 0.00779 D79 -3.00138 -0.00000 -0.00563 0.00006 -0.00557 -3.00695 D80 0.13749 -0.00000 -0.00558 0.00007 -0.00551 0.13198 D81 0.15398 -0.00000 -0.00592 -0.00005 -0.00597 0.14801 D82 -2.99034 -0.00000 -0.00588 -0.00003 -0.00591 -2.99624 D83 -3.14035 0.00000 -0.00012 0.00003 -0.00009 -3.14044 D84 0.01253 0.00000 -0.00054 0.00003 -0.00051 0.01202 D85 0.00398 -0.00000 -0.00017 0.00001 -0.00016 0.00382 D86 -3.12633 -0.00000 -0.00059 0.00002 -0.00058 -3.12690 D87 3.14051 -0.00000 0.00013 -0.00002 0.00011 3.14062 D88 0.00084 -0.00000 0.00004 -0.00002 0.00002 0.00086 D89 -0.00375 0.00000 0.00018 -0.00001 0.00017 -0.00358 D90 3.13977 -0.00000 0.00008 -0.00001 0.00008 3.13985 D91 -0.00155 0.00000 0.00003 -0.00000 0.00002 -0.00152 D92 -3.13931 -0.00000 -0.00010 -0.00000 -0.00010 -3.13941 D93 3.12900 0.00000 0.00044 -0.00001 0.00043 3.12943 D94 -0.00877 0.00000 0.00032 -0.00001 0.00031 -0.00846 D95 -0.00115 -0.00000 0.00010 -0.00001 0.00010 -0.00106 D96 -3.14098 -0.00000 0.00008 -0.00001 0.00007 -3.14091 D97 3.13663 0.00000 0.00023 -0.00001 0.00022 3.13685 D98 -0.00320 -0.00000 0.00020 -0.00001 0.00019 -0.00301 D99 0.00138 0.00000 -0.00009 0.00001 -0.00008 0.00130 D100 3.14148 0.00000 -0.00000 0.00001 0.00000 3.14148 D101 3.14120 0.00000 -0.00006 0.00002 -0.00005 3.14115 D102 -0.00189 0.00000 0.00002 0.00001 0.00003 -0.00185 D103 0.00110 -0.00000 -0.00005 -0.00000 -0.00006 0.00104 D104 3.14073 0.00000 0.00004 -0.00001 0.00004 3.14077 D105 -3.13899 -0.00000 -0.00014 0.00000 -0.00014 -3.13913 D106 0.00064 0.00000 -0.00004 0.00000 -0.00004 0.00060 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.023393 0.000006 NO RMS Displacement 0.003833 0.000004 NO Predicted change in Energy=-6.130023D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181180 5.336148 7.761127 2 9 0 -0.070226 7.400652 1.241821 3 9 0 2.950220 10.139113 4.856479 4 8 0 2.668850 5.909105 5.075229 5 1 0 1.720359 5.731620 5.011846 6 7 0 4.861196 6.191734 1.575799 7 7 0 4.824143 8.208994 2.600497 8 7 0 4.673943 7.213328 3.501979 9 7 0 1.853219 7.716945 8.777952 10 7 0 -0.038574 9.149063 15.996631 11 6 0 4.935791 7.544589 1.465065 12 6 0 4.687379 6.022656 2.873815 13 6 0 4.379873 7.502585 4.880396 14 6 0 2.870348 7.302575 5.168433 15 6 0 2.036447 8.087231 4.107763 16 6 0 1.298333 7.381362 3.154463 17 6 0 0.635731 8.091549 2.162133 18 6 0 0.640919 9.489198 2.127820 19 6 0 1.405696 10.179023 3.053144 20 6 0 2.101028 9.477001 4.001163 21 6 0 2.505624 7.833272 6.496845 22 6 0 2.167993 7.108493 7.623406 23 6 0 1.771107 5.493242 9.387694 24 6 0 1.638978 6.840380 9.765314 25 6 0 1.281822 7.312747 11.109962 26 6 0 1.207284 6.434346 12.200123 27 6 0 0.866797 6.902519 13.460301 28 6 0 0.597197 8.265933 13.643331 29 6 0 0.671764 9.154308 12.560440 30 6 0 1.012633 8.675625 11.305549 31 6 0 0.246608 8.752861 14.941121 32 1 0 5.084425 8.055026 0.523251 33 1 0 4.568419 5.087430 3.399881 34 1 0 1.272285 6.298401 3.129346 35 1 0 0.005899 9.988921 1.395498 36 1 0 2.504482 8.911077 6.619009 37 1 0 1.629201 4.615009 10.004050 38 1 0 1.423946 5.378293 12.078395 39 1 0 0.811752 6.221186 14.302688 40 1 0 0.461757 10.208385 12.708974 41 1 0 1.072922 9.352287 10.460049 42 1 0 4.671620 8.532532 5.072880 43 1 0 4.944629 6.829255 5.529338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.199469 0.000000 3 F 5.665410 5.448671 0.000000 4 O 2.789291 4.941889 4.244995 0.000000 5 H 2.815546 4.494992 4.578503 0.967033 0.000000 6 N 6.795056 5.088413 5.476906 4.139116 4.677925 7 N 6.470749 5.143370 3.510898 4.007378 4.646016 8 N 5.279963 5.258378 3.655969 2.862955 3.633017 9 N 2.609537 7.784148 4.737959 4.200439 4.259428 10 N 9.342867 14.858074 11.576531 11.709163 11.637795 11 C 7.218413 5.013059 4.709113 4.565865 5.119133 12 C 5.535173 5.215082 4.888139 2.988910 3.668663 13 C 4.222121 5.749173 2.999293 2.346218 3.197907 14 C 3.326236 4.906616 2.854758 1.411044 1.953176 15 C 4.575639 3.622579 2.367652 2.465798 2.542869 16 C 5.116998 2.351919 3.637414 2.781223 2.519847 17 C 6.428793 1.350069 4.099864 4.169264 3.855716 18 C 7.166196 2.377550 3.633296 5.061303 4.858209 19 C 6.798523 3.630232 2.374692 4.890458 4.869797 20 C 5.593784 4.079158 1.375167 3.769074 3.897983 21 C 2.817676 5.868343 2.864501 2.397927 2.690503 22 C 1.777737 6.769018 4.177609 2.860523 2.986034 23 C 1.684803 8.566444 6.595933 4.424504 4.382630 24 C 2.563877 8.711212 6.057858 4.891299 4.881745 25 C 3.991302 9.960722 7.062432 6.349178 6.315006 26 C 4.675382 11.074753 8.407866 7.292198 7.240746 27 C 6.054892 12.264478 9.425600 8.633869 8.571813 28 C 6.759658 12.449563 9.287318 9.124623 9.065692 29 C 6.315860 11.477674 8.093961 8.399289 8.354377 30 C 5.008047 10.201802 6.891047 7.015238 6.984178 31 C 8.183448 13.769520 10.532389 10.549409 10.482860 32 H 8.258811 5.245471 5.260714 5.582157 6.071460 33 H 4.978075 5.614735 5.500886 2.662763 3.335395 34 H 4.817200 2.565160 4.533158 2.426604 2.016387 35 H 8.179326 2.593944 4.546424 6.105458 5.843112 36 H 3.766838 6.150175 2.193915 3.379660 3.647845 37 H 2.419800 9.350108 7.665397 5.200849 5.116369 38 H 4.383376 11.124469 8.783563 7.132732 7.081583 39 H 6.741710 13.143640 10.447682 9.417653 9.347994 40 H 7.153761 11.817867 8.237653 9.034883 8.992847 41 H 4.964050 9.491649 5.961823 6.587774 6.573532 42 H 4.862698 6.200263 2.364561 3.300524 4.069248 43 H 3.853167 6.622543 3.922444 2.496410 3.445072 6 7 8 9 10 6 N 0.000000 7 N 2.262900 0.000000 8 N 2.188353 1.351510 0.000000 9 N 7.952685 6.872368 6.003832 0.000000 10 N 15.514959 14.282372 13.493377 7.598630 0.000000 11 C 1.359427 1.320268 2.080221 7.937901 15.442962 12 C 1.320471 2.207596 1.346281 6.764755 14.293963 13 C 3.587529 2.427824 1.438812 4.649824 12.074943 14 C 4.254934 3.351597 2.457232 3.772914 11.363152 15 C 4.240632 3.171423 2.843777 4.688427 12.115213 16 C 4.074481 3.663767 3.397609 5.660754 13.032013 17 C 4.669865 4.212927 4.344377 6.737334 13.891234 18 C 5.384119 4.400194 4.830442 6.988190 13.889612 19 C 5.479189 3.971358 4.436016 6.247842 13.064478 20 C 4.928884 3.314372 3.463133 5.096756 12.189205 21 C 5.697374 4.549530 3.749021 2.375418 9.922206 22 C 6.683363 5.787559 4.824617 1.342488 8.896279 23 C 8.429843 7.922271 6.784305 2.307246 7.766468 24 C 8.824488 7.959458 6.969897 1.337591 6.853723 25 C 10.245431 9.260793 8.330533 2.434778 5.384704 26 C 11.237713 10.410757 9.395863 3.711273 4.830665 27 C 12.557939 11.631974 10.665793 4.853938 3.507082 28 C 12.965698 11.824318 10.980658 5.054789 2.592710 29 C 12.123965 10.832189 10.091607 4.215337 3.508849 30 C 10.754031 9.514372 8.742951 2.830971 4.830677 31 C 14.369608 13.173482 12.362258 6.452827 1.162930 32 H 2.151637 2.099143 3.122462 8.871024 16.336080 33 H 2.152320 3.232425 2.130963 6.573455 14.014256 34 H 3.912182 4.067646 3.542206 5.852905 13.244306 35 H 6.166445 5.275948 5.825101 7.941983 14.625335 36 H 6.195393 4.692780 4.159902 2.551691 9.719237 37 H 9.163366 8.828193 7.635355 3.342979 7.697412 38 H 11.080654 10.459672 9.353327 4.067738 5.631185 39 H 13.355619 12.529642 11.513304 5.817616 3.487831 40 H 12.626802 11.189695 10.558486 4.857610 3.490155 41 H 10.162186 8.783583 8.121406 2.472379 5.650705 42 H 4.212463 2.498123 2.051349 4.726111 11.911943 43 H 4.005480 3.239800 2.081098 4.571466 11.822777 11 12 13 14 15 11 C 0.000000 12 C 2.088676 0.000000 13 C 3.460535 2.512194 0.000000 14 C 4.247301 3.194537 1.549720 0.000000 15 C 3.960368 3.579461 2.535827 1.560801 0.000000 16 C 4.013952 3.662032 3.534038 2.556074 1.397084 17 C 4.390397 4.604635 4.664165 3.828033 2.397394 18 C 4.760953 5.380266 5.050057 4.358555 2.798782 19 C 4.682287 5.298773 4.398625 3.859224 2.426038 20 C 4.266368 4.460115 3.140781 2.585054 1.395347 21 C 5.595344 4.600515 2.497012 1.476260 2.447925 22 C 6.765800 5.484976 3.545676 2.560832 3.651709 23 C 8.774469 7.156504 5.582011 4.720612 5.888706 24 C 8.958740 7.579854 5.640340 4.781340 5.806936 25 C 10.316457 9.005347 6.959989 6.150227 7.085202 26 C 11.418226 9.962960 8.048903 7.277655 8.300954 27 C 12.682850 11.289141 9.290670 8.539868 9.499558 28 C 12.948124 11.736455 9.574986 8.827184 9.645229 29 C 11.995019 10.943633 8.686848 7.931232 8.628369 30 C 10.653898 9.572677 7.348259 6.557481 7.294006 31 C 14.319653 13.145127 10.948299 10.222171 11.000375 32 H 1.081503 3.132622 4.448179 5.200580 4.705308 33 H 3.148985 1.079604 2.839093 3.304253 3.988833 34 H 4.212374 3.435724 3.764749 2.778497 2.177420 35 H 5.503038 6.311333 6.120296 5.445784 3.885347 36 H 5.860179 5.209078 2.919540 2.196658 2.684052 37 H 9.614066 7.885061 6.492775 5.669802 6.854808 38 H 11.387215 9.787211 8.066058 7.317275 8.440644 39 H 13.548567 12.069757 10.156429 9.425594 10.436403 40 H 12.391057 11.493762 9.162948 8.432366 8.997765 41 H 9.954862 9.038899 6.744616 5.952585 6.548304 42 H 3.749953 3.337007 1.087638 2.183233 2.841458 43 H 4.126754 2.787218 1.092451 2.157991 3.472882 16 17 18 19 20 16 C 0.000000 17 C 1.388570 0.000000 18 C 2.434987 1.398080 0.000000 19 C 2.801553 2.396726 1.384546 0.000000 20 C 2.398525 2.729213 2.375180 1.369328 0.000000 21 C 3.582359 4.727890 5.030666 4.309462 3.015622 22 C 4.560944 5.756712 6.180710 5.558466 4.328390 23 C 6.530060 7.762024 8.363657 7.887749 6.707750 24 C 6.641690 7.770476 8.145163 7.500279 6.355368 25 C 7.955812 9.004866 9.264263 8.552380 7.475970 26 C 9.095553 10.189909 10.540596 9.885807 8.790874 27 C 10.325978 11.362913 11.626137 10.924047 9.880617 28 C 10.549427 11.482587 11.580384 10.791925 9.833596 29 C 9.592097 10.452538 10.438039 9.590483 8.683787 30 C 8.258144 9.169801 9.221213 8.397433 7.428382 31 C 11.912701 12.802004 12.840497 12.029190 11.119620 32 H 4.659570 4.741112 4.937229 4.944165 4.797764 33 H 4.001977 5.101254 6.034812 6.003946 5.071281 34 H 1.083566 2.134498 3.403361 3.883662 3.398584 35 H 3.400545 2.141130 1.090536 2.177926 3.382471 36 H 3.974657 4.901796 4.896720 3.940864 2.708535 37 H 7.394527 8.635334 9.315011 8.906363 7.739267 38 H 9.146837 10.310931 10.794749 10.222646 9.082925 39 H 11.218988 12.285045 12.607002 11.940246 10.880441 40 H 9.999030 10.758584 10.607080 9.701903 8.890901 41 H 7.570135 8.404524 8.344544 7.460327 6.541389 42 H 4.047787 4.995530 5.082827 4.178101 2.940841 43 H 4.386380 5.612314 6.096519 5.465943 4.175158 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791077 2.424720 0.000000 24 C 3.524173 2.222502 1.405289 0.000000 25 C 4.800988 3.603206 2.552687 1.469275 0.000000 26 C 6.014154 4.724804 3.018829 2.505896 1.401997 27 C 7.213998 5.983719 4.403405 3.775322 2.421699 28 C 7.409558 6.328236 5.213092 4.261047 2.791994 29 C 6.471117 5.549627 4.967724 3.755328 2.422272 30 C 5.105116 4.165206 3.792231 2.476440 1.402909 31 C 8.789459 7.742392 6.617384 5.690805 4.221774 32 H 6.510239 7.733931 9.804037 9.937917 11.273385 33 H 4.624496 5.261644 6.621446 7.223102 8.671742 34 H 3.900898 4.653505 6.329615 6.668154 8.044826 35 H 6.076116 7.194327 9.338216 9.090329 10.156805 36 H 1.084706 2.090776 4.459266 3.864727 4.921201 37 H 4.840023 3.489302 1.082278 2.238162 2.936240 38 H 6.192789 4.836747 2.715438 2.744864 2.167988 39 H 8.148570 6.873101 5.060379 4.653543 3.406753 40 H 6.957664 6.195448 5.914209 4.625412 3.407941 41 H 4.479623 3.778934 4.065666 2.666974 2.150755 42 H 2.684806 3.847235 6.022282 5.837742 7.030289 43 H 2.809425 3.488954 5.171372 5.373169 6.692779 26 27 28 29 30 26 C 0.000000 27 C 1.386783 0.000000 28 C 2.410346 1.401813 0.000000 29 C 2.795497 2.432764 1.402649 0.000000 30 C 2.421050 2.794304 2.409494 1.385670 0.000000 31 C 3.716380 2.449740 1.429780 2.451441 3.716201 32 H 12.410002 13.655911 13.867811 12.867552 11.542208 33 H 9.516074 10.872379 11.436860 10.753569 9.381809 34 H 9.072028 10.356545 10.717780 9.872302 8.518738 35 H 11.437580 12.483048 12.382558 11.215876 10.047256 36 H 6.242255 7.315709 7.307192 6.222429 4.923891 37 H 2.882835 4.214218 5.257247 5.296891 4.308441 38 H 1.084900 2.131513 3.386887 3.880262 3.411578 39 H 2.150038 1.084832 2.159114 3.414415 3.879107 40 H 3.880478 3.414278 2.159742 1.085008 2.149981 41 H 3.400042 3.878835 3.397023 2.147501 1.084608 42 H 8.197658 9.353206 9.493399 8.511698 7.228750 43 H 7.656570 8.918198 9.316710 8.549832 7.227329 31 32 33 34 35 31 C 0.000000 32 H 15.223876 0.000000 33 H 12.857436 4.165079 0.000000 34 H 12.107618 4.940634 3.521951 0.000000 35 H 13.604032 5.503834 6.989904 4.269648 0.000000 36 H 8.624418 6.674368 5.407670 4.530136 5.889799 37 H 6.588479 10.661043 7.244118 7.086802 10.277218 38 H 4.579196 12.413111 9.235200 8.997504 11.721477 39 H 2.671397 14.542750 11.587457 11.183095 13.469995 40 H 2.673447 13.209763 11.390701 10.378545 11.324783 41 H 4.595880 10.794211 8.958431 7.943876 9.149313 42 H 10.817184 4.593206 3.831227 4.508230 6.116629 43 H 10.693611 5.155867 2.776703 4.419036 7.173784 36 37 38 39 40 36 H 0.000000 37 H 5.539027 0.000000 38 H 6.591890 2.219828 0.000000 39 H 8.315033 4.661149 2.456162 0.000000 40 H 6.553122 6.321819 4.965201 4.308152 0.000000 41 H 4.122817 4.791574 4.305216 4.963655 2.482758 42 H 2.688921 6.994265 8.341094 10.267924 8.879266 43 H 3.387578 5.993163 7.575661 9.717103 9.113827 41 42 43 41 H 0.000000 42 H 6.530254 0.000000 43 H 6.757789 1.784388 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399274 0.0577935 0.0549620 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1569952144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1122259001 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.005065 -0.002941 0.001632 Rot= 1.000000 0.000050 -0.000020 -0.000195 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2296 2116. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2629 2459. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026731 A.U. after 8 cycles NFock= 8 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 0.000008042 0.000049956 -0.000001662 2 9 0.000003234 0.000007912 0.000000706 3 9 -0.000036847 -0.000035397 -0.000044637 4 8 0.000042245 0.000067277 0.000021270 5 1 -0.000039549 -0.000002382 -0.000012152 6 7 -0.000009558 0.000006369 -0.000010887 7 7 0.000014317 0.000012755 0.000004096 8 7 0.000018207 0.000004461 -0.000006851 9 7 -0.000002595 0.000000710 0.000025109 10 7 0.000004488 -0.000009065 -0.000021829 11 6 -0.000014916 -0.000013372 0.000015551 12 6 0.000004942 -0.000001135 0.000015222 13 6 -0.000011852 0.000014565 -0.000011489 14 6 -0.000042508 -0.000074684 0.000015539 15 6 -0.000012208 0.000023038 -0.000027032 16 6 0.000001939 -0.000027714 0.000018799 17 6 0.000004261 0.000043825 0.000012749 18 6 0.000004777 -0.000048186 -0.000008190 19 6 -0.000036723 0.000017858 -0.000038906 20 6 0.000073882 0.000015354 0.000088703 21 6 0.000019052 -0.000016926 -0.000013411 22 6 -0.000005951 -0.000048311 -0.000014495 23 6 -0.000010819 -0.000018289 0.000001778 24 6 0.000002332 0.000016937 -0.000005264 25 6 0.000004986 0.000008174 -0.000012379 26 6 -0.000006404 0.000007916 0.000009785 27 6 0.000002144 0.000009674 -0.000018707 28 6 0.000004456 -0.000007798 -0.000020785 29 6 0.000000942 -0.000016736 0.000010189 30 6 0.000000409 -0.000004934 -0.000004403 31 6 -0.000008261 0.000016751 0.000042052 32 1 0.000001209 -0.000000611 -0.000002874 33 1 0.000004808 -0.000011491 -0.000004661 34 1 -0.000001050 -0.000003870 -0.000016683 35 1 -0.000001889 0.000014576 0.000001016 36 1 0.000006478 0.000003458 0.000010524 37 1 0.000002582 -0.000001594 0.000001457 38 1 0.000003302 -0.000008366 -0.000004689 39 1 -0.000000776 -0.000003639 0.000006433 40 1 -0.000000742 0.000004692 0.000002559 41 1 0.000001833 0.000001841 -0.000001488 42 1 -0.000003264 0.000012979 0.000007277 43 1 0.000011045 -0.000006578 -0.000007341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088703 RMS 0.000021644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067990 RMS 0.000010944 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= -7.75D-08 DEPred=-6.13D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.20D-02 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00024 0.00290 0.00529 0.00706 0.01101 Eigenvalues --- 0.01290 0.01515 0.01559 0.01700 0.01794 Eigenvalues --- 0.01821 0.01844 0.02000 0.02022 0.02062 Eigenvalues --- 0.02065 0.02123 0.02127 0.02161 0.02165 Eigenvalues --- 0.02166 0.02186 0.02195 0.02200 0.02234 Eigenvalues --- 0.02244 0.02300 0.02399 0.02459 0.02508 Eigenvalues --- 0.02534 0.03056 0.03434 0.04528 0.05517 Eigenvalues --- 0.05578 0.06291 0.06391 0.06932 0.07605 Eigenvalues --- 0.07981 0.08436 0.09246 0.12096 0.13109 Eigenvalues --- 0.15769 0.15789 0.15847 0.15974 0.16000 Eigenvalues --- 0.16003 0.16006 0.16013 0.16067 0.16120 Eigenvalues --- 0.16383 0.17058 0.20134 0.22043 0.22875 Eigenvalues --- 0.22909 0.23071 0.23674 0.23805 0.24000 Eigenvalues --- 0.24183 0.24286 0.24888 0.24978 0.25002 Eigenvalues --- 0.25118 0.25204 0.25634 0.25896 0.27100 Eigenvalues --- 0.28262 0.29256 0.32579 0.33863 0.34410 Eigenvalues --- 0.34579 0.34911 0.35119 0.35268 0.35304 Eigenvalues --- 0.35333 0.35385 0.35505 0.35606 0.35734 Eigenvalues --- 0.35904 0.36180 0.36333 0.38666 0.40277 Eigenvalues --- 0.40562 0.41219 0.41628 0.42329 0.42594 Eigenvalues --- 0.43642 0.44560 0.45234 0.45369 0.46032 Eigenvalues --- 0.46412 0.46658 0.46744 0.48254 0.48625 Eigenvalues --- 0.49417 0.51404 0.51775 0.52248 0.53718 Eigenvalues --- 0.54377 0.54768 0.56000 0.56438 0.59892 Eigenvalues --- 0.63972 0.80447 1.27943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.54550702D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61021 -0.73618 0.12596 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00223551 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35944 -0.00004 -0.00001 -0.00007 -0.00008 3.35935 R2 3.18382 0.00000 -0.00005 0.00001 -0.00004 3.18378 R3 2.55126 -0.00001 -0.00001 0.00000 -0.00001 2.55126 R4 2.59869 -0.00007 -0.00001 -0.00007 -0.00008 2.59861 R5 1.82743 0.00004 -0.00002 0.00002 0.00000 1.82743 R6 2.66649 -0.00006 0.00004 -0.00008 -0.00004 2.66645 R7 2.56895 -0.00001 0.00001 -0.00001 -0.00000 2.56895 R8 2.49533 0.00000 0.00002 0.00001 0.00003 2.49536 R9 2.55398 -0.00000 0.00001 0.00000 0.00001 2.55400 R10 2.49494 0.00000 -0.00000 0.00000 -0.00000 2.49494 R11 2.54410 0.00001 -0.00002 0.00000 -0.00002 2.54409 R12 2.71896 -0.00001 0.00002 0.00001 0.00002 2.71899 R13 2.53693 0.00001 -0.00002 0.00001 -0.00001 2.53693 R14 2.52768 -0.00002 0.00002 -0.00001 0.00002 2.52770 R15 2.19762 -0.00002 0.00000 -0.00001 -0.00000 2.19762 R16 2.04374 0.00000 0.00000 0.00000 0.00001 2.04375 R17 2.04016 0.00001 -0.00000 0.00001 0.00000 2.04016 R18 2.92855 0.00002 -0.00003 0.00003 -0.00000 2.92854 R19 2.05534 0.00001 -0.00000 0.00001 0.00001 2.05535 R20 2.06443 0.00001 -0.00000 0.00001 0.00001 2.06444 R21 2.94949 0.00001 -0.00005 0.00004 -0.00001 2.94948 R22 2.78973 -0.00002 -0.00003 -0.00002 -0.00005 2.78967 R23 2.64011 0.00001 -0.00001 0.00000 -0.00000 2.64010 R24 2.63682 -0.00000 0.00003 -0.00000 0.00002 2.63685 R25 2.62402 0.00001 0.00000 0.00000 0.00001 2.62402 R26 2.04764 0.00000 0.00001 0.00001 0.00001 2.04766 R27 2.64199 -0.00003 0.00001 -0.00003 -0.00002 2.64197 R28 2.61641 -0.00001 0.00001 -0.00000 0.00001 2.61642 R29 2.06081 0.00001 0.00000 0.00001 0.00001 2.06082 R30 2.58766 0.00004 -0.00001 0.00004 0.00003 2.58769 R31 2.61058 -0.00001 -0.00001 0.00001 0.00001 2.61059 R32 2.04980 0.00000 0.00001 0.00000 0.00001 2.04981 R33 2.65561 0.00001 0.00001 0.00000 0.00002 2.65563 R34 2.04521 0.00000 -0.00000 0.00000 -0.00000 2.04521 R35 2.77653 -0.00001 0.00000 -0.00001 -0.00000 2.77652 R36 2.64939 -0.00000 0.00001 0.00000 0.00001 2.64940 R37 2.65111 -0.00000 0.00000 -0.00001 -0.00000 2.65111 R38 2.62064 -0.00001 0.00001 -0.00000 0.00000 2.62064 R39 2.05016 0.00001 -0.00001 0.00001 -0.00000 2.05016 R40 2.64904 -0.00001 -0.00001 -0.00001 -0.00001 2.64903 R41 2.05003 0.00001 -0.00000 0.00001 0.00000 2.05004 R42 2.65062 -0.00001 -0.00000 -0.00001 -0.00001 2.65061 R43 2.70189 0.00002 -0.00000 0.00002 0.00002 2.70191 R44 2.61854 0.00001 0.00000 0.00001 0.00001 2.61855 R45 2.05037 0.00001 -0.00001 0.00000 -0.00000 2.05037 R46 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 A1 1.55082 0.00001 -0.00001 0.00003 0.00002 1.55085 A2 1.90249 -0.00001 0.00002 -0.00000 0.00002 1.90251 A3 1.78720 -0.00000 -0.00000 0.00001 0.00001 1.78721 A4 1.78472 -0.00001 0.00001 0.00000 0.00001 1.78474 A5 1.91688 0.00001 -0.00000 0.00000 -0.00000 1.91688 A6 2.11020 -0.00000 0.00001 0.00001 0.00002 2.11022 A7 2.24830 -0.00001 -0.00001 -0.00002 -0.00003 2.24827 A8 1.95559 -0.00000 0.00003 0.00001 0.00003 1.95562 A9 2.01098 0.00001 -0.00001 -0.00000 -0.00001 2.01097 A10 2.15096 -0.00001 -0.00000 -0.00001 -0.00001 2.15095 A11 2.12120 -0.00000 0.00001 0.00001 0.00002 2.12122 A12 1.92488 -0.00001 0.00000 -0.00001 -0.00000 1.92487 A13 2.21983 -0.00001 0.00002 -0.00002 0.00000 2.21983 A14 2.13848 0.00001 -0.00002 0.00003 0.00000 2.13848 A15 1.92965 0.00000 -0.00002 0.00003 0.00001 1.92966 A16 1.88084 0.00001 -0.00002 0.00001 -0.00001 1.88083 A17 1.91720 -0.00001 0.00001 -0.00003 -0.00003 1.91718 A18 1.92901 -0.00001 0.00005 -0.00003 0.00002 1.92903 A19 1.88978 0.00001 0.00001 0.00003 0.00004 1.88982 A20 1.91756 0.00000 -0.00003 -0.00000 -0.00003 1.91753 A21 1.82789 0.00002 -0.00001 0.00006 0.00005 1.82795 A22 1.95550 -0.00000 0.00003 -0.00003 0.00001 1.95550 A23 1.95969 -0.00000 -0.00004 0.00005 0.00002 1.95971 A24 1.90628 -0.00001 0.00006 -0.00003 0.00003 1.90632 A25 1.94068 -0.00002 0.00006 -0.00003 0.00003 1.94071 A26 1.87422 0.00001 -0.00010 -0.00003 -0.00013 1.87409 A27 2.08515 0.00001 0.00006 -0.00002 0.00003 2.08519 A28 2.12693 -0.00001 -0.00002 -0.00001 -0.00003 2.12690 A29 2.06638 0.00001 -0.00003 0.00003 0.00000 2.06638 A30 2.07297 -0.00002 0.00003 -0.00003 0.00000 2.07297 A31 2.13351 0.00002 0.00003 0.00005 0.00008 2.13359 A32 2.07502 -0.00001 -0.00006 -0.00003 -0.00008 2.07494 A33 2.06569 -0.00000 -0.00001 -0.00000 -0.00001 2.06568 A34 2.09071 -0.00002 0.00003 -0.00001 0.00002 2.09072 A35 2.12594 0.00002 -0.00002 0.00002 -0.00001 2.12593 A36 2.07570 0.00000 0.00002 0.00001 0.00003 2.07573 A37 2.06282 0.00001 -0.00003 0.00002 -0.00000 2.06282 A38 2.14377 -0.00001 0.00000 -0.00003 -0.00003 2.14374 A39 2.08031 -0.00000 -0.00003 0.00000 -0.00002 2.08028 A40 2.04949 0.00000 -0.00003 0.00002 -0.00001 2.04947 A41 2.09132 0.00001 0.00001 0.00001 0.00002 2.09134 A42 2.14125 -0.00001 0.00002 -0.00003 -0.00001 2.14124 A43 2.22130 0.00002 0.00001 0.00008 0.00009 2.22140 A44 2.04745 -0.00000 -0.00001 -0.00002 -0.00003 2.04742 A45 2.01441 -0.00002 -0.00000 -0.00006 -0.00007 2.01435 A46 1.96814 0.00000 -0.00000 -0.00001 -0.00001 1.96813 A47 2.19496 0.00001 -0.00001 0.00005 0.00004 2.19499 A48 2.11863 -0.00002 0.00002 -0.00005 -0.00002 2.11861 A49 1.95163 -0.00001 0.00004 -0.00003 0.00001 1.95164 A50 2.10141 0.00001 -0.00007 0.00001 -0.00005 2.10136 A51 2.23005 0.00001 0.00003 0.00002 0.00005 2.23010 A52 1.99852 0.00000 -0.00005 -0.00000 -0.00006 1.99846 A53 2.09879 -0.00001 -0.00002 -0.00001 -0.00003 2.09876 A54 2.18581 0.00001 0.00008 0.00001 0.00009 2.18590 A55 2.12130 -0.00000 0.00004 -0.00001 0.00004 2.12133 A56 2.07894 0.00001 -0.00002 0.00001 -0.00001 2.07893 A57 2.08294 -0.00000 -0.00003 -0.00000 -0.00003 2.08292 A58 2.10380 0.00000 0.00001 0.00000 0.00001 2.10381 A59 2.10832 -0.00000 0.00005 -0.00001 0.00004 2.10836 A60 2.07101 0.00000 -0.00006 0.00001 -0.00005 2.07096 A61 2.08773 0.00000 0.00001 0.00000 0.00001 2.08774 A62 2.10140 0.00000 -0.00001 0.00000 -0.00001 2.10139 A63 2.09405 -0.00000 0.00000 -0.00001 -0.00000 2.09405 A64 2.10016 -0.00000 -0.00001 -0.00000 -0.00001 2.10014 A65 2.09082 0.00000 0.00001 0.00001 0.00001 2.09084 A66 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A67 2.08685 0.00000 -0.00000 0.00001 0.00000 2.08686 A68 2.09361 -0.00000 0.00001 -0.00001 0.00001 2.09362 A69 2.10272 -0.00000 -0.00001 -0.00000 -0.00001 2.10271 A70 2.10488 -0.00000 0.00002 -0.00001 0.00002 2.10490 A71 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A72 2.09916 0.00000 -0.00002 0.00000 -0.00002 2.09914 A73 3.14174 0.00000 0.00000 0.00001 0.00001 3.14175 A74 3.14158 -0.00000 0.00009 -0.00000 0.00009 3.14167 D1 -0.00812 0.00000 -0.00006 0.00029 0.00023 -0.00789 D2 3.07581 0.00000 0.00010 0.00016 0.00026 3.07607 D3 0.00131 -0.00000 0.00009 -0.00026 -0.00017 0.00114 D4 3.12946 0.00000 0.00030 -0.00006 0.00024 3.12970 D5 -2.88332 0.00000 0.00060 0.00038 0.00098 -2.88234 D6 -0.81902 0.00000 0.00068 0.00037 0.00105 -0.81797 D7 1.29192 0.00001 0.00055 0.00035 0.00090 1.29282 D8 0.00342 0.00000 0.00008 -0.00016 -0.00008 0.00334 D9 3.13590 -0.00000 0.00002 -0.00010 -0.00008 3.13581 D10 -0.01088 0.00001 -0.00009 0.00028 0.00019 -0.01069 D11 3.13029 -0.00000 -0.00000 0.00003 0.00002 3.13031 D12 -0.01180 0.00001 -0.00002 0.00020 0.00018 -0.01162 D13 -3.03080 0.00001 0.00001 0.00028 0.00029 -3.03051 D14 0.00517 -0.00001 -0.00004 -0.00002 -0.00006 0.00511 D15 -3.12747 -0.00000 0.00003 -0.00008 -0.00006 -3.12753 D16 0.01504 -0.00001 0.00008 -0.00032 -0.00024 0.01479 D17 -3.12615 -0.00000 -0.00001 -0.00008 -0.00009 -3.12624 D18 3.02155 -0.00001 0.00004 -0.00040 -0.00036 3.02119 D19 -0.11964 -0.00001 -0.00004 -0.00016 -0.00021 -0.11984 D20 1.75472 -0.00001 -0.00004 -0.00011 -0.00015 1.75457 D21 -0.35519 -0.00000 -0.00008 -0.00009 -0.00017 -0.35536 D22 -2.44388 0.00000 -0.00004 -0.00008 -0.00011 -2.44400 D23 -1.23869 -0.00000 0.00000 -0.00002 -0.00002 -1.23871 D24 2.93459 0.00000 -0.00004 -0.00000 -0.00004 2.93455 D25 0.84590 0.00000 0.00000 0.00001 0.00002 0.84592 D26 0.01291 -0.00000 0.00000 -0.00022 -0.00022 0.01269 D27 -3.07387 -0.00000 -0.00015 -0.00011 -0.00025 -3.07412 D28 -0.01212 0.00000 0.00007 0.00002 0.00009 -0.01203 D29 3.14148 0.00000 -0.00013 0.00010 -0.00003 3.14144 D30 1.20733 -0.00000 -0.00001 0.00011 0.00010 1.20743 D31 -0.89009 -0.00000 -0.00008 0.00012 0.00005 -0.89004 D32 -2.95536 -0.00000 -0.00003 0.00019 0.00017 -2.95519 D33 -2.99485 0.00000 -0.00001 0.00011 0.00010 -2.99474 D34 1.19092 0.00000 -0.00008 0.00013 0.00005 1.19097 D35 -0.87435 0.00000 -0.00003 0.00020 0.00017 -0.87418 D36 -0.89373 0.00000 -0.00001 0.00011 0.00010 -0.89363 D37 -2.99115 0.00000 -0.00008 0.00013 0.00005 -2.99110 D38 1.22677 0.00000 -0.00003 0.00020 0.00017 1.22694 D39 -0.08450 -0.00000 0.00008 -0.00002 0.00006 -0.08443 D40 -3.12014 -0.00000 0.00002 -0.00005 -0.00003 -3.12017 D41 1.93266 0.00001 0.00013 0.00002 0.00015 1.93282 D42 -1.10298 0.00001 0.00007 -0.00001 0.00007 -1.10292 D43 -2.24415 -0.00001 0.00018 -0.00005 0.00013 -2.24402 D44 1.00339 -0.00001 0.00012 -0.00008 0.00004 1.00343 D45 0.14366 -0.00000 -0.00049 -0.00012 -0.00061 0.14305 D46 -3.00550 -0.00000 -0.00038 -0.00012 -0.00050 -3.00600 D47 -1.89794 -0.00001 -0.00050 -0.00021 -0.00071 -1.89865 D48 1.23608 -0.00001 -0.00039 -0.00021 -0.00060 1.23549 D49 2.30075 0.00000 -0.00055 -0.00014 -0.00069 2.30006 D50 -0.84842 0.00000 -0.00043 -0.00014 -0.00057 -0.84899 D51 -3.06549 0.00000 -0.00010 -0.00002 -0.00012 -3.06561 D52 0.01306 -0.00000 -0.00005 -0.00010 -0.00015 0.01291 D53 -0.02617 -0.00000 -0.00004 0.00001 -0.00004 -0.02621 D54 3.05238 -0.00001 0.00000 -0.00007 -0.00007 3.05231 D55 0.01858 0.00000 0.00011 0.00011 0.00022 0.01880 D56 3.10902 0.00000 0.00020 0.00005 0.00025 3.10928 D57 -3.01816 0.00000 0.00004 0.00008 0.00013 -3.01804 D58 0.07228 0.00000 0.00014 0.00003 0.00016 0.07245 D59 3.13661 -0.00000 -0.00005 -0.00004 -0.00009 3.13652 D60 -0.04936 0.00000 -0.00008 -0.00002 -0.00010 -0.04947 D61 0.05592 0.00000 -0.00010 0.00003 -0.00006 0.05586 D62 -3.13005 0.00000 -0.00013 0.00005 -0.00008 -3.13013 D63 -3.10523 0.00000 0.00008 0.00002 0.00010 -3.10513 D64 0.08037 0.00000 0.00012 0.00007 0.00019 0.08057 D65 0.08136 -0.00000 0.00011 0.00001 0.00012 0.08148 D66 -3.01621 0.00000 0.00015 0.00006 0.00021 -3.01600 D67 -0.03577 0.00000 -0.00002 0.00003 0.00001 -0.03576 D68 3.05965 0.00000 -0.00007 -0.00002 -0.00009 3.05956 D69 3.04854 -0.00001 -0.00001 -0.00010 -0.00011 3.04843 D70 -0.04072 -0.00000 -0.00010 -0.00005 -0.00015 -0.04087 D71 0.06341 0.00000 -0.00001 0.00022 0.00022 0.06363 D72 -3.14047 0.00000 0.00016 0.00009 0.00025 -3.14022 D73 -3.07073 0.00000 -0.00012 0.00023 0.00010 -3.07063 D74 0.00857 0.00000 0.00005 0.00009 0.00014 0.00871 D75 0.00582 0.00000 -0.00011 0.00020 0.00009 0.00591 D76 3.13472 0.00000 0.00010 0.00012 0.00022 3.13494 D77 -3.12111 -0.00000 -0.00034 -0.00002 -0.00036 -3.12146 D78 0.00779 -0.00000 -0.00013 -0.00010 -0.00023 0.00756 D79 -3.00695 -0.00000 -0.00300 0.00002 -0.00298 -3.00993 D80 0.13198 -0.00000 -0.00296 0.00004 -0.00292 0.12906 D81 0.14801 -0.00000 -0.00322 0.00010 -0.00311 0.14490 D82 -2.99624 -0.00000 -0.00318 0.00013 -0.00306 -2.99930 D83 -3.14044 0.00000 -0.00005 0.00003 -0.00002 -3.14046 D84 0.01202 0.00000 -0.00027 0.00005 -0.00023 0.01179 D85 0.00382 0.00000 -0.00008 0.00001 -0.00007 0.00375 D86 -3.12690 0.00000 -0.00031 0.00002 -0.00028 -3.12719 D87 3.14062 -0.00000 0.00006 -0.00003 0.00003 3.14065 D88 0.00086 -0.00000 0.00001 -0.00004 -0.00003 0.00084 D89 -0.00358 -0.00000 0.00009 -0.00001 0.00008 -0.00349 D90 3.13985 -0.00000 0.00004 -0.00001 0.00003 3.13988 D91 -0.00152 0.00000 0.00001 0.00000 0.00001 -0.00151 D92 -3.13941 -0.00000 -0.00006 0.00000 -0.00005 -3.13947 D93 3.12943 -0.00000 0.00023 -0.00001 0.00022 3.12965 D94 -0.00846 -0.00000 0.00017 -0.00001 0.00015 -0.00831 D95 -0.00106 -0.00000 0.00005 -0.00002 0.00004 -0.00102 D96 -3.14091 -0.00000 0.00003 -0.00002 0.00001 -3.14090 D97 3.13685 -0.00000 0.00012 -0.00001 0.00010 3.13695 D98 -0.00301 -0.00000 0.00010 -0.00002 0.00008 -0.00292 D99 0.00130 0.00000 -0.00004 0.00001 -0.00003 0.00127 D100 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D101 3.14115 0.00000 -0.00002 0.00002 -0.00001 3.14115 D102 -0.00185 0.00000 0.00002 0.00002 0.00004 -0.00182 D103 0.00104 -0.00000 -0.00003 -0.00000 -0.00003 0.00101 D104 3.14077 0.00000 0.00002 0.00000 0.00002 3.14080 D105 -3.13913 -0.00000 -0.00007 0.00000 -0.00007 -3.13921 D106 0.00060 0.00000 -0.00002 0.00000 -0.00002 0.00058 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.013359 0.000006 NO RMS Displacement 0.002236 0.000004 NO Predicted change in Energy=-4.262930D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182112 5.335921 7.761362 2 9 0 -0.070958 7.399039 1.243041 3 9 0 2.949675 10.138904 4.856400 4 8 0 2.670396 5.908846 5.075406 5 1 0 1.722031 5.730908 5.011396 6 7 0 4.861239 6.192931 1.575183 7 7 0 4.823632 8.210089 2.600043 8 7 0 4.674391 7.214280 3.501536 9 7 0 1.853765 7.716709 8.777953 10 7 0 -0.039096 9.149809 15.996125 11 6 0 4.935030 7.545834 1.464499 12 6 0 4.688320 6.023656 2.873309 13 6 0 4.380535 7.503261 4.880070 14 6 0 2.871204 7.302402 5.168518 15 6 0 2.036531 8.086617 4.108135 16 6 0 1.298372 7.380401 3.155131 17 6 0 0.634951 8.090283 2.163124 18 6 0 0.639288 9.487927 2.128952 19 6 0 1.404114 10.178147 3.053945 20 6 0 2.100364 9.476435 4.001546 21 6 0 2.506487 7.832976 6.496951 22 6 0 2.168782 7.108211 7.623502 23 6 0 1.771390 5.493056 9.387740 24 6 0 1.639174 6.840209 9.765308 25 6 0 1.281758 7.312721 11.109834 26 6 0 1.203386 6.433862 12.199363 27 6 0 0.862742 6.902225 13.459431 28 6 0 0.596832 8.266283 13.643007 29 6 0 0.675191 9.155102 12.560756 30 6 0 1.016170 8.676225 11.305964 31 6 0 0.246112 8.753416 14.940695 32 1 0 5.082874 8.056407 0.522632 33 1 0 4.570217 5.088322 3.399382 34 1 0 1.272856 6.297422 3.129888 35 1 0 0.003527 9.987348 1.397060 36 1 0 2.505299 8.910782 6.619163 37 1 0 1.629573 4.614810 10.004098 38 1 0 1.416952 5.377226 12.077239 39 1 0 0.804683 6.220512 14.301309 40 1 0 0.468043 10.209687 12.709695 41 1 0 1.079384 9.353254 10.460972 42 1 0 4.671792 8.533350 5.072558 43 1 0 4.945881 6.830197 5.528780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.198699 0.000000 3 F 5.665386 5.448618 0.000000 4 O 2.789449 4.941934 4.244921 0.000000 5 H 2.816026 4.494214 4.578380 0.967035 0.000000 6 N 6.795660 5.088377 5.476419 4.139089 4.677141 7 N 6.471297 5.143566 3.510440 4.007439 4.645524 8 N 5.280701 5.258638 3.655643 2.863079 3.632699 9 N 2.609486 7.783339 4.737787 4.200489 4.260013 10 N 9.342956 14.856638 11.576033 11.709283 11.638502 11 C 7.218916 5.013033 4.708570 4.565845 5.118378 12 C 5.535984 5.215379 4.887822 2.989051 3.668240 13 C 4.222827 5.749315 2.999089 2.346250 3.197831 14 C 3.326369 4.906630 2.854702 1.411025 1.953172 15 C 4.575323 3.622573 2.367618 2.465783 2.542470 16 C 5.116469 2.351913 3.637370 2.781256 2.519133 17 C 6.428101 1.350066 4.099820 4.169303 3.855002 18 C 7.165438 2.377550 3.633267 5.061306 4.857572 19 C 6.797955 3.630241 2.374687 4.890471 4.869355 20 C 5.593456 4.079161 1.375126 3.769059 3.897679 21 C 2.817665 5.868142 2.864460 2.397902 2.690898 22 C 1.777693 6.768404 4.177530 2.860575 2.986578 23 C 1.684782 8.565228 6.595856 4.424627 4.383081 24 C 2.563877 8.710102 6.057738 4.891425 4.882325 25 C 3.991320 9.959462 7.062202 6.349292 6.315609 26 C 4.675386 11.072330 8.408090 7.292361 7.240857 27 C 6.054919 12.262088 9.425685 8.634020 8.572028 28 C 6.759725 12.448181 9.286929 9.124745 9.066362 29 C 6.315943 11.477419 8.093099 8.399374 8.355466 30 C 5.008119 10.201738 6.890192 7.015319 6.985321 31 C 8.183532 13.768101 10.531944 10.549535 10.483553 32 H 8.259217 5.245293 5.260121 5.582098 6.070602 33 H 4.979078 5.615133 5.500676 2.663012 3.335217 34 H 4.816823 2.565070 4.533161 2.426758 2.015631 35 H 8.178407 2.593958 4.546404 6.105457 5.842428 36 H 3.766788 6.150215 2.193875 3.379654 3.648290 37 H 2.419745 9.348788 7.665317 5.200947 5.116766 38 H 4.383375 11.121216 8.784267 7.132980 7.081264 39 H 6.741715 13.140549 10.448019 9.417819 9.347926 40 H 7.153854 11.818393 8.236368 9.034930 8.994207 41 H 4.964158 9.492760 5.960409 6.587837 6.575125 42 H 4.863304 6.200446 2.364364 3.300548 4.069215 43 H 3.854309 6.622673 3.922305 2.496450 3.445190 6 7 8 9 10 6 N 0.000000 7 N 2.262892 0.000000 8 N 2.188356 1.351517 0.000000 9 N 7.952779 6.872416 6.004077 0.000000 10 N 15.515153 14.282304 13.493627 7.598599 0.000000 11 C 1.359427 1.320267 2.080236 7.937884 15.442889 12 C 1.320487 2.207594 1.346272 6.765053 14.294390 13 C 3.587523 2.427852 1.438825 4.650119 12.075220 14 C 4.254788 3.351557 2.457250 3.772910 11.363091 15 C 4.240385 3.171359 2.843807 4.688010 12.114574 16 C 4.074351 3.663873 3.397808 5.660185 13.031146 17 C 4.669810 4.213111 4.344629 6.736544 13.889883 18 C 5.384100 4.400401 4.830685 6.987230 13.887873 19 C 5.479087 3.971446 4.436164 6.247009 13.062938 20 C 4.928597 3.314217 3.463087 5.096225 12.188269 21 C 5.697228 4.549425 3.749013 2.375402 9.922114 22 C 6.683504 5.787703 4.824928 1.342484 8.896273 23 C 8.430483 7.922833 6.785088 2.307219 7.766625 24 C 8.824898 7.959797 6.970460 1.337600 6.853753 25 C 10.245788 9.261030 8.331017 2.434762 5.384737 26 C 11.238823 10.411921 9.397293 3.711433 4.830686 27 C 12.558918 11.632947 10.667039 4.854045 3.507102 28 C 12.965968 11.824384 10.981012 5.054767 2.592718 29 C 12.123542 10.831362 10.091078 4.215164 3.508845 30 C 10.753576 9.513522 8.742365 2.830738 4.830681 31 C 14.369844 13.173481 12.362563 6.452806 1.162928 32 H 2.151634 2.099157 3.122484 8.870899 16.335822 33 H 2.152337 3.232428 2.130959 6.573930 14.014970 34 H 3.912099 4.067806 3.542484 5.852561 13.243768 35 H 6.166579 5.276290 5.825436 7.940829 14.623132 36 H 6.195070 4.692436 4.159648 2.551603 9.718976 37 H 9.164100 8.828820 7.636195 3.342973 7.697731 38 H 11.082494 10.461731 9.355659 4.068080 5.631175 39 H 13.357046 12.531161 11.515090 5.817787 3.487857 40 H 12.625841 11.188146 10.557273 4.857341 3.490151 41 H 10.161069 8.781824 8.119916 2.471942 5.650690 42 H 4.212491 2.498176 2.051355 4.726323 11.912045 43 H 4.005521 3.239837 2.081092 4.572112 11.823532 11 12 13 14 15 11 C 0.000000 12 C 2.088693 0.000000 13 C 3.460550 2.512181 0.000000 14 C 4.247163 3.194540 1.549718 0.000000 15 C 3.960120 3.579467 2.535851 1.560796 0.000000 16 C 4.013836 3.662230 3.534153 2.556093 1.397081 17 C 4.390350 4.604901 4.664310 3.828051 2.397396 18 C 4.760947 5.380511 5.050196 4.358547 2.798772 19 C 4.682176 5.298908 4.398730 3.859233 2.426060 20 C 4.266047 4.460058 3.140764 2.585041 1.395360 21 C 5.595162 4.600523 2.497012 1.476232 2.447781 22 C 6.765867 5.485313 3.546030 2.560870 3.651380 23 C 8.774979 7.157361 5.582799 4.720716 5.888216 24 C 8.959018 7.580481 5.640943 4.781422 5.806465 25 C 10.316648 9.005925 6.960508 6.150259 7.084658 26 C 11.419236 9.964352 8.050462 7.277964 8.300223 27 C 12.683697 11.290390 9.292015 8.540100 9.498805 28 C 12.948168 11.736952 9.575368 8.827163 9.644625 29 C 11.994285 10.943390 8.686258 7.930962 8.627961 30 C 10.653153 9.572380 7.347578 6.557193 7.293662 31 C 14.319640 13.145593 10.948631 10.222133 10.999754 32 H 1.081506 3.132640 4.448204 5.200410 4.704992 33 H 3.149004 1.079606 2.839075 3.304336 3.988943 34 H 4.212311 3.436012 3.764951 2.778617 2.177472 35 H 5.503204 6.311692 6.120478 5.445769 3.885333 36 H 5.859798 5.208886 2.919258 2.196621 2.684074 37 H 9.614660 7.885996 6.493581 5.669888 6.854300 38 H 11.389029 9.789384 8.068586 7.317894 8.439863 39 H 13.549905 12.071477 10.158341 9.425968 10.435545 40 H 12.389694 11.492957 9.161624 8.431894 8.997467 41 H 9.953356 9.037880 6.742888 5.952032 6.548209 42 H 3.750009 3.336994 1.087642 2.183245 2.841528 43 H 4.126819 2.787179 1.092454 2.158020 3.472915 16 17 18 19 20 16 C 0.000000 17 C 1.388574 0.000000 18 C 2.434975 1.398069 0.000000 19 C 2.801571 2.396737 1.384548 0.000000 20 C 2.398534 2.729220 2.375180 1.369346 0.000000 21 C 3.582196 4.727675 5.030378 4.309216 3.015450 22 C 4.560487 5.756112 6.180006 5.557884 4.328017 23 C 6.529260 7.760938 8.362455 7.886820 6.707207 24 C 6.640964 7.769450 8.143962 7.499298 6.354789 25 C 7.955008 9.003698 9.262857 8.551197 7.475261 26 C 9.094124 10.187882 10.538439 9.884262 8.790110 27 C 10.324584 11.360894 11.623921 10.922403 9.879770 28 C 10.548578 11.481295 11.578760 10.790512 9.832744 29 C 9.591856 10.452091 10.437173 9.589442 8.682998 30 C 8.258019 9.169524 9.220544 8.396551 7.427673 31 C 11.911841 12.800675 12.838803 12.027704 11.118723 32 H 4.659344 4.740926 4.937101 4.943946 4.797362 33 H 4.002281 5.101609 6.035123 6.004152 5.071322 34 H 1.083573 2.134456 3.403322 3.883686 3.398629 35 H 3.400531 2.141123 1.090541 2.177916 3.382470 36 H 3.974702 4.901806 4.896640 3.940761 2.708478 37 H 7.393682 8.634179 9.313745 8.905401 7.738712 38 H 9.144987 10.308340 10.792175 10.221000 9.082257 39 H 11.217235 12.282523 12.604349 11.938399 10.879565 40 H 9.999200 10.758712 10.606714 9.701068 8.890106 41 H 7.570695 8.405171 8.344722 7.459889 6.540777 42 H 4.047935 4.995718 5.083023 4.178262 2.940871 43 H 4.386486 5.612448 6.096647 5.466049 4.175163 21 22 23 24 25 21 C 0.000000 22 C 1.381465 0.000000 23 C 3.791076 2.424702 0.000000 24 C 3.524199 2.222531 1.405297 0.000000 25 C 4.800970 3.603213 2.552749 1.469273 0.000000 26 C 6.014408 4.724959 3.018770 2.505924 1.402002 27 C 7.214175 5.983832 4.403416 3.775346 2.421712 28 C 7.409498 6.328238 5.213221 4.261070 2.792019 29 C 6.470811 5.549509 4.967924 3.755333 2.422285 30 C 5.104774 4.165058 3.792428 2.476431 1.402907 31 C 8.789387 7.742395 6.617533 5.690837 4.221809 32 H 6.510006 7.733910 9.804429 9.938071 11.273437 33 H 4.624612 5.262132 6.622513 7.223928 8.672542 34 H 3.900882 4.653239 6.329001 6.667654 8.044280 35 H 6.075773 7.193493 9.336754 9.088862 10.155072 36 H 1.084713 2.090742 4.459203 3.864670 4.921075 37 H 4.840005 3.489273 1.082277 2.238194 2.936383 38 H 6.193336 4.837079 2.715225 2.744945 2.168015 39 H 8.148876 6.873273 5.060324 4.653569 3.406763 40 H 6.957169 6.195242 5.914449 4.625402 3.407946 41 H 4.478988 3.778656 4.065935 2.666966 2.150756 42 H 2.684765 3.847518 6.022999 5.838270 7.030716 43 H 2.809549 3.489618 5.172708 5.374252 6.693788 26 27 28 29 30 26 C 0.000000 27 C 1.386785 0.000000 28 C 2.410349 1.401807 0.000000 29 C 2.795486 2.432745 1.402643 0.000000 30 C 2.421034 2.794287 2.409496 1.385674 0.000000 31 C 3.716397 2.449752 1.429790 2.451443 3.716211 32 H 12.410847 13.656589 13.867691 12.866671 11.541338 33 H 9.517652 10.873831 11.437617 10.753637 9.381808 34 H 9.070768 10.355358 10.717234 9.872427 8.518967 35 H 11.434889 12.480266 12.380521 11.214806 10.046435 36 H 6.242495 7.315843 7.306984 6.221858 4.923274 37 H 2.882668 4.214217 5.257515 5.297319 4.308852 38 H 1.084898 2.131484 3.386868 3.880250 3.411581 39 H 2.150037 1.084833 2.159107 3.414398 3.879091 40 H 3.880466 3.414263 2.159740 1.085008 2.149979 41 H 3.400033 3.878818 3.397014 2.147493 1.084607 42 H 8.199332 9.354628 9.493641 8.510729 7.227678 43 H 7.658984 8.920339 9.317578 8.549425 7.226777 31 32 33 34 35 31 C 0.000000 32 H 15.223687 0.000000 33 H 12.858177 4.165097 0.000000 34 H 12.107076 4.940450 3.522377 0.000000 35 H 13.601893 5.503901 6.990308 4.269595 0.000000 36 H 8.624187 6.673944 5.407594 4.530298 5.889670 37 H 6.588780 10.661523 7.245266 7.086127 10.275665 38 H 4.579182 12.414747 9.237519 8.995700 11.718243 39 H 2.671408 14.543911 11.589353 11.181491 13.466646 40 H 2.673451 13.208246 11.390265 10.379125 11.324351 41 H 4.595875 10.792606 8.957768 7.944831 9.149538 42 H 10.817357 4.593287 3.831194 4.508448 6.116870 43 H 10.694427 5.155955 2.776614 4.419236 7.173951 36 37 38 39 40 36 H 0.000000 37 H 5.538958 0.000000 38 H 6.592504 2.219099 0.000000 39 H 8.315348 4.660981 2.456113 0.000000 40 H 6.552263 6.322345 4.965189 4.308141 0.000000 41 H 4.121713 4.792107 4.305237 4.963639 2.482734 42 H 2.688519 6.995008 8.343899 10.270034 8.877357 43 H 3.387360 5.994523 7.579365 9.720005 9.112493 41 42 43 41 H 0.000000 42 H 6.527836 0.000000 43 H 6.755897 1.784375 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398931 0.0577954 0.0549676 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1748172327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1300491048 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.003038 -0.001769 0.001025 Rot= 1.000000 0.000030 -0.000010 -0.000114 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2151 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2348 1827. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026737 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006683 0.000040925 -0.000022136 2 9 0.000000276 0.000008532 0.000001994 3 9 -0.000026370 -0.000020011 -0.000033045 4 8 0.000039394 0.000056112 0.000017336 5 1 -0.000032162 -0.000003261 -0.000000656 6 7 0.000012462 -0.000000444 0.000002954 7 7 -0.000007228 0.000018072 0.000007247 8 7 0.000034912 0.000008282 -0.000001808 9 7 -0.000009364 -0.000001974 0.000024777 10 7 0.000000567 -0.000008425 -0.000018796 11 6 -0.000014973 -0.000020769 0.000020948 12 6 -0.000025779 0.000000415 -0.000006523 13 6 0.000004959 0.000017003 -0.000014841 14 6 -0.000031100 -0.000078368 0.000007345 15 6 -0.000013319 0.000036659 -0.000027040 16 6 -0.000004592 -0.000030394 0.000012407 17 6 0.000009130 0.000032169 0.000015072 18 6 0.000001371 -0.000032764 -0.000008056 19 6 -0.000027260 0.000011195 -0.000032401 20 6 0.000051218 0.000003503 0.000066570 21 6 0.000017362 -0.000004975 0.000001306 22 6 0.000006431 -0.000043053 -0.000009008 23 6 0.000002230 -0.000015793 0.000015784 24 6 -0.000000911 0.000017641 -0.000021425 25 6 0.000003716 0.000002256 -0.000008153 26 6 -0.000006125 0.000008653 0.000013864 27 6 0.000003272 0.000002124 -0.000020738 28 6 -0.000000676 -0.000002384 -0.000012729 29 6 0.000002324 -0.000016937 0.000003497 30 6 -0.000002022 0.000003454 0.000001129 31 6 0.000000261 0.000013868 0.000033216 32 1 0.000001437 -0.000000121 0.000000115 33 1 0.000003058 -0.000010477 -0.000006247 34 1 0.000002284 -0.000000932 -0.000015170 35 1 0.000001124 0.000012153 0.000000837 36 1 0.000003331 0.000000401 0.000007899 37 1 0.000002377 -0.000000160 0.000000686 38 1 0.000003377 -0.000006730 -0.000003788 39 1 -0.000000718 -0.000003071 0.000005633 40 1 -0.000000815 0.000004372 0.000002457 41 1 0.000001906 0.000000308 -0.000001061 42 1 -0.000004593 0.000009941 0.000006892 43 1 0.000005914 -0.000006997 -0.000006342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078368 RMS 0.000018702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053962 RMS 0.000009384 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.25D-08 DEPred=-4.26D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.61D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00023 0.00291 0.00538 0.00639 0.01136 Eigenvalues --- 0.01299 0.01475 0.01560 0.01638 0.01794 Eigenvalues --- 0.01822 0.01846 0.02014 0.02030 0.02062 Eigenvalues --- 0.02074 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02180 0.02195 0.02200 0.02217 0.02231 Eigenvalues --- 0.02270 0.02302 0.02398 0.02445 0.02509 Eigenvalues --- 0.02532 0.03341 0.04375 0.04617 0.05558 Eigenvalues --- 0.05578 0.06242 0.06489 0.06899 0.07513 Eigenvalues --- 0.07972 0.08434 0.09291 0.12104 0.13056 Eigenvalues --- 0.15759 0.15787 0.15817 0.15973 0.16000 Eigenvalues --- 0.16003 0.16006 0.16013 0.16070 0.16120 Eigenvalues --- 0.16357 0.16742 0.19834 0.22045 0.22665 Eigenvalues --- 0.23011 0.23028 0.23671 0.23814 0.24005 Eigenvalues --- 0.24228 0.24341 0.24760 0.24996 0.25002 Eigenvalues --- 0.25115 0.25164 0.25643 0.25895 0.26889 Eigenvalues --- 0.27310 0.29180 0.32829 0.33744 0.34398 Eigenvalues --- 0.34701 0.34908 0.35170 0.35273 0.35306 Eigenvalues --- 0.35366 0.35387 0.35543 0.35571 0.35739 Eigenvalues --- 0.35900 0.36145 0.36454 0.39334 0.40359 Eigenvalues --- 0.40642 0.41227 0.41631 0.42306 0.42388 Eigenvalues --- 0.43558 0.44603 0.45279 0.45530 0.46049 Eigenvalues --- 0.46424 0.46567 0.46820 0.47538 0.48357 Eigenvalues --- 0.48967 0.51417 0.52018 0.52238 0.53434 Eigenvalues --- 0.54217 0.54582 0.55436 0.56450 0.59534 Eigenvalues --- 0.61460 0.74725 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.36044199D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51130 -0.47174 -0.03956 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00137798 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35935 -0.00004 -0.00004 -0.00009 -0.00013 3.35922 R2 3.18378 0.00001 -0.00002 0.00001 -0.00001 3.18377 R3 2.55126 -0.00001 -0.00000 0.00000 -0.00000 2.55125 R4 2.59861 -0.00005 -0.00004 -0.00008 -0.00012 2.59849 R5 1.82743 0.00003 0.00000 0.00002 0.00002 1.82745 R6 2.66645 -0.00005 -0.00002 -0.00007 -0.00008 2.66637 R7 2.56895 -0.00001 0.00000 -0.00001 -0.00001 2.56894 R8 2.49536 -0.00002 0.00002 0.00000 0.00002 2.49538 R9 2.55400 -0.00001 0.00001 -0.00000 0.00001 2.55400 R10 2.49494 0.00000 -0.00000 -0.00000 -0.00000 2.49494 R11 2.54409 0.00001 -0.00001 0.00000 -0.00000 2.54408 R12 2.71899 -0.00001 0.00001 -0.00001 0.00000 2.71899 R13 2.53693 0.00001 -0.00001 0.00002 0.00001 2.53694 R14 2.52770 -0.00003 0.00001 -0.00001 0.00000 2.52770 R15 2.19762 -0.00002 -0.00000 -0.00001 -0.00001 2.19761 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04016 0.00001 0.00000 0.00001 0.00001 2.04017 R18 2.92854 0.00001 -0.00000 0.00003 0.00002 2.92857 R19 2.05535 0.00001 0.00000 0.00001 0.00002 2.05536 R20 2.06444 0.00000 0.00000 0.00001 0.00001 2.06445 R21 2.94948 0.00002 -0.00001 0.00005 0.00004 2.94952 R22 2.78967 -0.00001 -0.00003 -0.00004 -0.00007 2.78960 R23 2.64010 0.00001 -0.00000 0.00001 0.00000 2.64010 R24 2.63685 -0.00000 0.00001 -0.00000 0.00001 2.63686 R25 2.62402 0.00001 0.00000 0.00001 0.00001 2.62404 R26 2.04766 0.00000 0.00001 0.00000 0.00001 2.04767 R27 2.64197 -0.00003 -0.00001 -0.00003 -0.00004 2.64193 R28 2.61642 -0.00001 0.00000 -0.00001 -0.00001 2.61641 R29 2.06082 0.00000 0.00001 0.00000 0.00001 2.06083 R30 2.58769 0.00003 0.00002 0.00004 0.00006 2.58774 R31 2.61059 -0.00002 0.00000 -0.00001 -0.00001 2.61059 R32 2.04981 0.00000 0.00001 0.00000 0.00001 2.04982 R33 2.65563 0.00001 0.00001 0.00001 0.00002 2.65565 R34 2.04521 0.00000 -0.00000 0.00000 0.00000 2.04521 R35 2.77652 -0.00001 -0.00000 -0.00001 -0.00001 2.77652 R36 2.64940 -0.00000 0.00001 0.00000 0.00001 2.64941 R37 2.65111 0.00000 -0.00000 -0.00001 -0.00001 2.65110 R38 2.62064 -0.00001 0.00000 -0.00000 -0.00000 2.62064 R39 2.05016 0.00001 -0.00000 0.00001 0.00000 2.05017 R40 2.64903 -0.00000 -0.00001 -0.00000 -0.00001 2.64902 R41 2.05004 0.00001 0.00000 0.00001 0.00001 2.05004 R42 2.65061 -0.00001 -0.00001 -0.00001 -0.00002 2.65060 R43 2.70191 0.00002 0.00001 0.00002 0.00003 2.70194 R44 2.61855 0.00000 0.00000 0.00001 0.00001 2.61856 R45 2.05037 0.00001 -0.00000 0.00000 0.00000 2.05037 R46 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 A1 1.55085 0.00000 0.00001 0.00001 0.00003 1.55087 A2 1.90251 -0.00000 0.00001 -0.00001 -0.00000 1.90250 A3 1.78721 -0.00001 0.00000 -0.00001 -0.00001 1.78720 A4 1.78474 -0.00002 0.00001 -0.00002 -0.00001 1.78473 A5 1.91688 0.00001 -0.00000 0.00001 0.00001 1.91689 A6 2.11022 -0.00000 0.00001 -0.00000 0.00001 2.11022 A7 2.24827 -0.00001 -0.00002 -0.00005 -0.00006 2.24821 A8 1.95562 -0.00000 0.00002 -0.00001 0.00001 1.95563 A9 2.01097 0.00002 -0.00001 0.00002 0.00001 2.01098 A10 2.15095 -0.00001 -0.00001 -0.00002 -0.00002 2.15093 A11 2.12122 -0.00001 0.00001 -0.00000 0.00001 2.12123 A12 1.92487 -0.00000 -0.00000 -0.00000 -0.00000 1.92487 A13 2.21983 -0.00001 0.00000 -0.00002 -0.00002 2.21981 A14 2.13848 0.00001 -0.00000 0.00003 0.00003 2.13851 A15 1.92966 -0.00001 0.00000 -0.00002 -0.00001 1.92964 A16 1.88083 0.00001 -0.00001 0.00004 0.00003 1.88086 A17 1.91718 -0.00001 -0.00001 -0.00003 -0.00004 1.91713 A18 1.92903 -0.00001 0.00001 -0.00001 -0.00000 1.92903 A19 1.88982 0.00001 0.00002 0.00002 0.00004 1.88986 A20 1.91753 0.00000 -0.00002 0.00001 -0.00001 1.91752 A21 1.82795 0.00001 0.00003 0.00005 0.00007 1.82802 A22 1.95550 0.00000 0.00001 0.00004 0.00004 1.95555 A23 1.95971 -0.00001 0.00001 -0.00005 -0.00004 1.95967 A24 1.90632 -0.00001 0.00002 -0.00005 -0.00003 1.90629 A25 1.94071 -0.00001 0.00002 -0.00006 -0.00004 1.94067 A26 1.87409 0.00001 -0.00007 0.00007 -0.00001 1.87408 A27 2.08519 -0.00000 0.00002 -0.00002 0.00000 2.08519 A28 2.12690 -0.00000 -0.00002 -0.00001 -0.00003 2.12688 A29 2.06638 0.00001 -0.00000 0.00003 0.00003 2.06641 A30 2.07297 -0.00002 0.00000 -0.00002 -0.00002 2.07296 A31 2.13359 0.00002 0.00004 0.00005 0.00009 2.13368 A32 2.07494 -0.00000 -0.00005 -0.00003 -0.00008 2.07486 A33 2.06568 -0.00000 -0.00001 -0.00000 -0.00001 2.06568 A34 2.09072 -0.00002 0.00001 -0.00001 -0.00000 2.09072 A35 2.12593 0.00002 -0.00001 0.00002 0.00001 2.12594 A36 2.07573 -0.00000 0.00001 -0.00001 0.00001 2.07574 A37 2.06282 0.00001 -0.00000 0.00004 0.00003 2.06286 A38 2.14374 -0.00001 -0.00001 -0.00003 -0.00004 2.14370 A39 2.08028 0.00000 -0.00001 0.00002 0.00001 2.08029 A40 2.04947 0.00001 -0.00001 0.00003 0.00002 2.04949 A41 2.09134 0.00000 0.00001 0.00001 0.00002 2.09137 A42 2.14124 -0.00001 -0.00000 -0.00004 -0.00004 2.14120 A43 2.22140 -0.00001 0.00005 -0.00003 0.00002 2.22142 A44 2.04742 0.00001 -0.00002 0.00005 0.00003 2.04745 A45 2.01435 0.00000 -0.00003 -0.00002 -0.00005 2.01430 A46 1.96813 0.00001 -0.00001 0.00002 0.00001 1.96814 A47 2.19499 -0.00001 0.00002 -0.00000 0.00002 2.19501 A48 2.11861 -0.00000 -0.00001 -0.00001 -0.00002 2.11859 A49 1.95164 -0.00001 0.00001 -0.00002 -0.00001 1.95163 A50 2.10136 0.00001 -0.00003 0.00001 -0.00002 2.10134 A51 2.23010 0.00001 0.00003 0.00001 0.00004 2.23014 A52 1.99846 0.00000 -0.00003 0.00000 -0.00003 1.99843 A53 2.09876 -0.00001 -0.00002 -0.00001 -0.00003 2.09873 A54 2.18590 0.00000 0.00005 0.00001 0.00006 2.18596 A55 2.12133 -0.00000 0.00002 -0.00001 0.00001 2.12135 A56 2.07893 0.00000 -0.00001 0.00001 0.00001 2.07894 A57 2.08292 -0.00000 -0.00002 -0.00000 -0.00002 2.08290 A58 2.10381 0.00000 0.00001 0.00000 0.00001 2.10382 A59 2.10836 -0.00000 0.00002 -0.00001 0.00001 2.10837 A60 2.07096 0.00000 -0.00003 0.00001 -0.00002 2.07095 A61 2.08774 0.00000 0.00001 0.00000 0.00001 2.08775 A62 2.10139 0.00000 -0.00000 0.00000 0.00000 2.10139 A63 2.09405 -0.00000 -0.00000 -0.00001 -0.00001 2.09404 A64 2.10014 -0.00000 -0.00001 -0.00000 -0.00001 2.10013 A65 2.09084 0.00000 0.00001 0.00001 0.00001 2.09085 A66 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A67 2.08686 0.00000 0.00000 0.00001 0.00001 2.08686 A68 2.09362 -0.00000 0.00000 -0.00001 -0.00000 2.09362 A69 2.10271 -0.00000 -0.00001 -0.00000 -0.00001 2.10271 A70 2.10490 -0.00000 0.00001 -0.00001 0.00000 2.10490 A71 2.07914 0.00000 0.00000 0.00000 0.00001 2.07915 A72 2.09914 0.00000 -0.00001 0.00000 -0.00001 2.09913 A73 3.14175 0.00000 0.00001 -0.00000 0.00001 3.14176 A74 3.14167 -0.00001 0.00005 -0.00001 0.00004 3.14171 D1 -0.00789 -0.00001 0.00012 -0.00014 -0.00003 -0.00792 D2 3.07607 -0.00000 0.00014 -0.00004 0.00010 3.07617 D3 0.00114 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-0.00023 -0.00033 -0.35569 D22 -2.44400 -0.00000 -0.00006 -0.00025 -0.00031 -2.44430 D23 -1.23871 0.00000 -0.00001 0.00019 0.00018 -1.23852 D24 2.93455 0.00001 -0.00002 0.00020 0.00018 2.93473 D25 0.84592 0.00000 0.00001 0.00019 0.00019 0.84611 D26 0.01269 0.00000 -0.00011 0.00010 -0.00002 0.01267 D27 -3.07412 0.00000 -0.00014 -0.00000 -0.00014 -3.07427 D28 -0.01203 0.00000 0.00005 0.00002 0.00007 -0.01196 D29 3.14144 -0.00000 -0.00003 -0.00000 -0.00003 3.14141 D30 1.20743 -0.00000 0.00005 -0.00012 -0.00007 1.20736 D31 -0.89004 -0.00001 0.00002 -0.00016 -0.00015 -0.89019 D32 -2.95519 -0.00001 0.00009 -0.00018 -0.00010 -2.95529 D33 -2.99474 0.00000 0.00005 -0.00009 -0.00004 -2.99478 D34 1.19097 -0.00000 0.00002 -0.00014 -0.00012 1.19085 D35 -0.87418 -0.00000 0.00009 -0.00016 -0.00007 -0.87425 D36 -0.89363 0.00001 0.00005 -0.00008 -0.00003 -0.89366 D37 -2.99110 0.00000 0.00002 -0.00013 -0.00011 -2.99121 D38 1.22694 -0.00000 0.00009 -0.00014 -0.00006 1.22688 D39 -0.08443 -0.00001 0.00004 -0.00017 -0.00013 -0.08457 D40 -3.12017 -0.00000 -0.00001 -0.00015 -0.00016 -3.12032 D41 1.93282 0.00000 0.00009 -0.00013 -0.00004 1.93278 D42 -1.10292 0.00001 0.00004 -0.00010 -0.00006 -1.10298 D43 -2.24402 -0.00000 0.00008 -0.00018 -0.00010 -2.24412 D44 1.00343 -0.00000 0.00003 -0.00015 -0.00012 1.00331 D45 0.14305 -0.00001 -0.00035 -0.00033 -0.00068 0.14238 D46 -3.00600 -0.00000 -0.00028 -0.00027 -0.00056 -3.00656 D47 -1.89865 -0.00001 -0.00040 -0.00032 -0.00072 -1.89937 D48 1.23549 -0.00001 -0.00033 -0.00026 -0.00060 1.23489 D49 2.30006 0.00000 -0.00039 -0.00027 -0.00066 2.29941 D50 -0.84899 0.00000 -0.00032 -0.00021 -0.00053 -0.84952 D51 -3.06561 0.00000 -0.00007 -0.00001 -0.00008 -3.06568 D52 0.01291 -0.00000 -0.00008 -0.00009 -0.00017 0.01274 D53 -0.02621 -0.00000 -0.00002 -0.00004 -0.00006 -0.02626 D54 3.05231 -0.00001 -0.00003 -0.00012 -0.00015 3.05216 D55 0.01880 0.00000 0.00012 0.00010 0.00022 0.01901 D56 3.10928 -0.00000 0.00014 0.00003 0.00017 3.10945 D57 -3.01804 0.00000 0.00007 0.00013 0.00019 -3.01784 D58 0.07245 -0.00000 0.00009 0.00006 0.00015 0.07260 D59 3.13652 -0.00000 -0.00005 -0.00003 -0.00008 3.13645 D60 -0.04947 0.00000 -0.00006 0.00001 -0.00005 -0.04952 D61 0.05586 0.00000 -0.00004 0.00004 0.00000 0.05586 D62 -3.13013 0.00001 -0.00005 0.00008 0.00003 -3.13010 D63 -3.10513 0.00000 0.00006 0.00004 0.00009 -3.10504 D64 0.08057 0.00000 0.00011 0.00004 0.00015 0.08072 D65 0.08148 -0.00000 0.00007 -0.00000 0.00007 0.08155 D66 -3.01600 -0.00000 0.00012 0.00000 0.00012 -3.01588 D67 -0.03576 0.00000 0.00000 0.00002 0.00003 -0.03574 D68 3.05956 0.00000 -0.00005 0.00002 -0.00003 3.05953 D69 3.04843 -0.00000 -0.00006 -0.00012 -0.00018 3.04825 D70 -0.04087 0.00000 -0.00008 -0.00005 -0.00014 -0.04100 D71 0.06363 -0.00000 0.00011 -0.00007 0.00004 0.06367 D72 -3.14022 0.00000 0.00014 0.00004 0.00018 -3.14004 D73 -3.07063 -0.00000 0.00005 -0.00013 -0.00008 -3.07071 D74 0.00871 0.00000 0.00007 -0.00001 0.00006 0.00877 D75 0.00591 -0.00000 0.00004 -0.00013 -0.00009 0.00582 D76 3.13494 -0.00000 0.00012 -0.00011 0.00002 3.13495 D77 -3.12146 -0.00000 -0.00021 -0.00003 -0.00024 -3.12171 D78 0.00756 -0.00000 -0.00013 -0.00001 -0.00014 0.00742 D79 -3.00993 0.00000 -0.00174 0.00011 -0.00164 -3.01157 D80 0.12906 0.00000 -0.00171 0.00012 -0.00159 0.12746 D81 0.14490 -0.00000 -0.00183 0.00008 -0.00175 0.14315 D82 -2.99930 -0.00000 -0.00180 0.00009 -0.00170 -3.00100 D83 -3.14046 0.00000 -0.00001 0.00003 0.00002 -3.14044 D84 0.01179 0.00000 -0.00014 0.00005 -0.00009 0.01170 D85 0.00375 0.00000 -0.00004 0.00002 -0.00003 0.00372 D86 -3.12719 0.00000 -0.00017 0.00003 -0.00014 -3.12732 D87 3.14065 -0.00000 0.00002 -0.00003 -0.00001 3.14064 D88 0.00084 -0.00000 -0.00001 -0.00003 -0.00004 0.00079 D89 -0.00349 -0.00000 0.00005 -0.00001 0.00003 -0.00346 D90 3.13988 -0.00000 0.00002 -0.00001 0.00000 3.13989 D91 -0.00151 -0.00000 0.00001 -0.00000 0.00001 -0.00150 D92 -3.13947 -0.00000 -0.00003 0.00000 -0.00003 -3.13950 D93 3.12965 -0.00000 0.00013 -0.00002 0.00011 3.12976 D94 -0.00831 -0.00000 0.00009 -0.00002 0.00007 -0.00823 D95 -0.00102 -0.00000 0.00002 -0.00001 0.00001 -0.00101 D96 -3.14090 0.00000 0.00001 -0.00002 -0.00001 -3.14090 D97 3.13695 -0.00000 0.00006 -0.00002 0.00005 3.13700 D98 -0.00292 -0.00000 0.00005 -0.00002 0.00003 -0.00289 D99 0.00127 0.00000 -0.00002 0.00002 -0.00000 0.00127 D100 3.14149 0.00000 0.00001 0.00001 0.00002 3.14151 D101 3.14115 0.00000 -0.00000 0.00002 0.00001 3.14116 D102 -0.00182 0.00000 0.00002 0.00001 0.00003 -0.00178 D103 0.00101 -0.00000 -0.00002 -0.00000 -0.00002 0.00099 D104 3.14080 0.00000 0.00001 -0.00000 0.00001 3.14081 D105 -3.13921 -0.00000 -0.00004 0.00000 -0.00004 -3.13925 D106 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00057 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007986 0.000006 NO RMS Displacement 0.001378 0.000004 NO Predicted change in Energy=-3.677428D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182224 5.335945 7.761270 2 9 0 -0.071053 7.397962 1.243617 3 9 0 2.949168 10.138968 4.856352 4 8 0 2.671479 5.908875 5.075692 5 1 0 1.723187 5.730632 5.011276 6 7 0 4.861251 6.193255 1.575067 7 7 0 4.822975 8.210598 2.599548 8 7 0 4.674711 7.214879 3.501306 9 7 0 1.854193 7.716672 8.777980 10 7 0 -0.039366 9.150027 15.995899 11 6 0 4.934227 7.546175 1.464089 12 6 0 4.688824 6.024149 2.873291 13 6 0 4.381008 7.503945 4.879857 14 6 0 2.871807 7.302467 5.168621 15 6 0 2.036620 8.086353 4.108370 16 6 0 1.298598 7.379838 3.155479 17 6 0 0.634647 8.089484 2.163649 18 6 0 0.638278 9.487111 2.129589 19 6 0 1.402979 10.177647 3.054444 20 6 0 2.099856 9.476208 4.001827 21 6 0 2.507194 7.832966 6.497071 22 6 0 2.169285 7.108177 7.623542 23 6 0 1.771297 5.493005 9.387597 24 6 0 1.639222 6.840160 9.765243 25 6 0 1.281708 7.312712 11.109724 26 6 0 1.201036 6.433529 12.198828 27 6 0 0.860325 6.901942 13.458857 28 6 0 0.596656 8.266373 13.642842 29 6 0 0.677307 9.155509 12.561030 30 6 0 1.018325 8.676581 11.306261 31 6 0 0.245862 8.753572 14.940502 32 1 0 5.081458 8.056626 0.522057 33 1 0 4.571447 5.088839 3.399578 34 1 0 1.273590 6.296847 3.130056 35 1 0 0.002056 9.986308 1.397936 36 1 0 2.506139 8.910763 6.619408 37 1 0 1.629400 4.614716 10.003875 38 1 0 1.412746 5.376552 12.076395 39 1 0 0.800457 6.219963 14.300397 40 1 0 0.471904 10.210393 12.710279 41 1 0 1.083306 9.353875 10.461616 42 1 0 4.671855 8.534193 5.072162 43 1 0 4.946810 6.831210 5.528519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197845 0.000000 3 F 5.665314 5.448551 0.000000 4 O 2.789256 4.942030 4.244868 0.000000 5 H 2.815841 4.493834 4.578259 0.967046 0.000000 6 N 6.795680 5.088103 5.476454 4.138882 4.676429 7 N 6.471520 5.142999 3.510403 4.007262 4.644927 8 N 5.281115 5.258608 3.655673 2.863088 3.632423 9 N 2.609437 7.782980 4.737685 4.200360 4.260232 10 N 9.343008 14.855994 11.575787 11.709171 11.638763 11 C 7.218942 5.012325 4.708554 4.565572 5.117568 12 C 5.536155 5.215326 4.887809 2.988902 3.667715 13 C 4.223437 5.749289 2.999011 2.346292 3.197800 14 C 3.326343 4.906649 2.854686 1.410980 1.953139 15 C 4.574890 3.622565 2.367583 2.465800 2.542224 16 C 5.115819 2.351911 3.637327 2.781322 2.518758 17 C 6.427311 1.350065 4.099761 4.169381 3.854618 18 C 7.164620 2.377529 3.633231 5.061344 4.857189 19 C 6.797317 3.630223 2.374673 4.890496 4.869053 20 C 5.593029 4.079176 1.375061 3.769059 3.897462 21 C 2.817609 5.868166 2.864427 2.397798 2.691108 22 C 1.777622 6.768052 4.177469 2.860431 2.986731 23 C 1.684776 8.564317 6.595797 4.424456 4.383032 24 C 2.563869 8.709437 6.057665 4.891292 4.882449 25 C 3.991326 9.958780 7.062068 6.349155 6.315770 26 C 4.675398 11.070907 8.408222 7.292224 7.240691 27 C 6.054938 12.260734 9.425746 8.633883 8.571939 28 C 6.759758 12.447520 9.286729 9.124624 9.066587 29 C 6.315975 11.477493 8.092626 8.399264 8.355982 30 C 5.008141 10.201883 6.889706 7.015206 6.985863 31 C 8.183584 13.767454 10.531727 10.549427 10.483806 32 H 8.259168 5.244316 5.260126 5.581793 6.069704 33 H 4.979338 5.615426 5.500708 2.663023 3.334974 34 H 4.816335 2.564990 4.533161 2.426956 2.015372 35 H 8.177471 2.593974 4.546362 6.105503 5.842029 36 H 3.766709 6.150579 2.193884 3.379605 3.648608 37 H 2.419724 9.347734 7.665256 5.200747 5.116651 38 H 4.383383 11.119210 8.784658 7.132855 7.080794 39 H 6.741732 13.138749 10.448232 9.417680 9.347655 40 H 7.153889 11.819006 8.235661 9.034828 8.994922 41 H 4.964197 9.493664 5.959597 6.587754 6.575982 42 H 4.863985 6.200319 2.364219 3.300577 4.069189 43 H 3.855376 6.622729 3.922199 2.496574 3.445367 6 7 8 9 10 6 N 0.000000 7 N 2.262897 0.000000 8 N 2.188358 1.351520 0.000000 9 N 7.952682 6.872456 6.004199 0.000000 10 N 15.515120 14.282406 13.493783 7.598581 0.000000 11 C 1.359424 1.320266 2.080231 7.937801 15.442878 12 C 1.320497 2.207599 1.346270 6.764993 14.294396 13 C 3.587503 2.427860 1.438827 4.650313 12.075417 14 C 4.254629 3.351402 2.457249 3.772873 11.363025 15 C 4.240281 3.171081 2.843856 4.687772 12.114226 16 C 4.074086 3.663394 3.397787 5.659917 13.030737 17 C 4.669721 4.212691 4.344696 6.736145 13.889211 18 C 5.384282 4.400232 4.830884 6.986702 13.886950 19 C 5.479378 3.971472 4.436430 6.246508 13.062068 20 C 4.928716 3.314141 3.463237 5.095877 12.187717 21 C 5.697048 4.549300 3.748969 2.375391 9.922064 22 C 6.683398 5.787739 4.825077 1.342489 8.896272 23 C 8.430527 7.923110 6.785506 2.307206 7.766721 24 C 8.824904 7.959998 6.970761 1.337600 6.853774 25 C 10.245779 9.261202 8.331270 2.434738 5.384763 26 C 11.239181 10.412617 9.398075 3.711505 4.830705 27 C 12.559224 11.633563 10.667722 4.854088 3.507122 28 C 12.965947 11.824519 10.981208 5.054746 2.592729 29 C 12.123189 10.830999 10.090782 4.215066 3.508843 30 C 10.753191 9.513115 8.742028 2.830602 4.830690 31 C 14.369826 13.173608 12.362746 6.452796 1.162924 32 H 2.151621 2.099164 3.122484 8.870799 16.335793 33 H 2.152338 3.232444 2.130976 6.573902 14.014997 34 H 3.911525 4.067188 3.542349 5.852525 13.243655 35 H 6.166879 5.276199 5.825692 7.940196 14.621956 36 H 6.194899 4.692252 4.159481 2.551534 9.718819 37 H 9.164139 8.829120 7.636634 3.342975 7.697933 38 H 11.083189 10.462892 9.356923 4.068240 5.631185 39 H 13.357574 12.532085 11.516079 5.817868 3.487879 40 H 12.625241 11.187398 10.556603 4.857195 3.490139 41 H 10.160371 8.780907 8.119077 2.471706 5.650685 42 H 4.212545 2.498273 2.051385 4.726590 11.912300 43 H 4.005508 3.239895 2.081065 4.572452 11.823912 11 12 13 14 15 11 C 0.000000 12 C 2.088692 0.000000 13 C 3.460535 2.512142 0.000000 14 C 4.246943 3.194400 1.549731 0.000000 15 C 3.959815 3.579426 2.535852 1.560817 0.000000 16 C 4.013261 3.662125 3.534139 2.556114 1.397083 17 C 4.389869 4.604948 4.664318 3.828073 2.397389 18 C 4.760809 5.380718 5.050243 4.358560 2.798760 19 C 4.682263 5.299164 4.398804 3.859257 2.426061 20 C 4.266005 4.460164 3.140766 2.585047 1.395367 21 C 5.594966 4.600338 2.496961 1.476195 2.447762 22 C 6.765767 5.485260 3.546288 2.560844 3.651145 23 C 8.775056 7.157532 5.583386 4.720703 5.887792 24 C 8.959055 7.580564 5.641365 4.781414 5.806129 25 C 10.316669 9.005979 6.960853 6.150221 7.084304 26 C 11.419690 9.964833 8.051419 7.278072 8.299732 27 C 12.684092 11.290799 9.292840 8.540169 9.498322 28 C 12.948175 11.736978 9.575622 8.827109 9.644277 29 C 11.993891 10.943033 8.685936 7.930782 8.627763 30 C 10.652720 9.571988 7.347202 6.556997 7.293486 31 C 14.319647 13.145618 10.948862 10.222082 10.999413 32 H 1.081509 3.132638 4.448202 5.200180 4.704631 33 H 3.149004 1.079611 2.839055 3.304306 3.989088 34 H 4.211475 3.435711 3.764961 2.778726 2.177532 35 H 5.503175 6.311986 6.120549 5.445782 3.885323 36 H 5.859609 5.208651 2.918957 2.196614 2.684290 37 H 9.614743 7.886179 6.494194 5.669856 6.853837 38 H 11.389869 9.790260 8.070102 7.318151 8.439293 39 H 13.550561 12.072138 10.159505 9.426115 10.434986 40 H 12.388994 11.492319 9.160866 8.431617 8.997373 41 H 9.952530 9.037119 6.741893 5.951706 6.548218 42 H 3.750094 3.337011 1.087650 2.183260 2.841465 43 H 4.126854 2.787139 1.092459 2.158065 3.472955 16 17 18 19 20 16 C 0.000000 17 C 1.388580 0.000000 18 C 2.434969 1.398047 0.000000 19 C 2.801578 2.396722 1.384545 0.000000 20 C 2.398560 2.729238 2.375206 1.369376 0.000000 21 C 3.582216 4.727661 5.030302 4.309119 3.015363 22 C 4.560206 5.755737 6.179549 5.557475 4.327726 23 C 6.528620 7.760097 8.361537 7.886087 6.706742 24 C 6.640501 7.768797 8.143184 7.498630 6.354361 25 C 7.954546 9.003017 9.262010 8.550444 7.474777 26 C 9.093249 10.186648 10.537108 9.883267 8.789574 27 C 10.323763 11.359706 11.622595 10.921380 9.879206 28 C 10.548150 11.480619 11.577864 10.789685 9.832217 29 C 9.591840 10.451974 10.436783 9.588876 8.682537 30 C 8.258047 9.169474 9.220233 8.396049 7.427239 31 C 11.911430 12.800006 12.837896 12.026857 11.118189 32 H 4.658646 4.740256 4.936831 4.943978 4.797286 33 H 4.002474 5.101939 6.035519 6.004521 5.071535 34 H 1.083578 2.134418 3.403284 3.883693 3.398682 35 H 3.400539 2.141128 1.090546 2.177892 3.382486 36 H 3.975008 4.902119 4.896892 3.940930 2.708602 37 H 7.392961 8.633232 9.312730 8.904610 7.738219 38 H 9.143792 10.306695 10.790525 10.219893 9.081737 39 H 11.216178 12.281012 12.602743 11.937243 10.878977 40 H 9.999483 10.759003 10.606687 9.700677 8.889679 41 H 7.571183 8.405726 8.344967 7.459691 6.540429 42 H 4.047848 4.995624 5.082965 4.178239 2.940781 43 H 4.386544 5.612518 6.096719 5.466117 4.175159 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791056 2.424679 0.000000 24 C 3.524200 2.222540 1.405307 0.000000 25 C 4.800942 3.603206 2.552793 1.469269 0.000000 26 C 6.014525 4.725029 3.018742 2.505931 1.402006 27 C 7.214253 5.983880 4.403423 3.775352 2.421719 28 C 7.409457 6.328235 5.213297 4.261080 2.792035 29 C 6.470642 5.549446 4.968040 3.755335 2.422290 30 C 5.104579 4.164976 3.792545 2.476427 1.402903 31 C 8.789350 7.742403 6.617629 5.690862 4.221839 32 H 6.509811 7.733782 9.804444 9.938071 11.273428 33 H 4.624482 5.262127 6.622731 7.224040 8.672620 34 H 3.901055 4.653164 6.328562 6.667427 8.044075 35 H 6.075671 7.192961 9.335667 9.087925 10.154036 36 H 1.084719 2.090712 4.459141 3.864612 4.920969 37 H 4.839973 3.489242 1.082278 2.238224 2.936490 38 H 6.193597 4.837228 2.715097 2.744970 2.168026 39 H 8.149026 6.873355 5.060297 4.653579 3.406773 40 H 6.956904 6.195139 5.914591 4.625401 3.407949 41 H 4.478642 3.778515 4.066100 2.666973 2.150757 42 H 2.684743 3.847846 6.023707 5.838803 7.031164 43 H 2.809508 3.490053 5.173699 5.374946 6.694375 26 27 28 29 30 26 C 0.000000 27 C 1.386784 0.000000 28 C 2.410347 1.401800 0.000000 29 C 2.795471 2.432725 1.402635 0.000000 30 C 2.421022 2.794276 2.409500 1.385680 0.000000 31 C 3.716415 2.449769 1.429804 2.451446 3.716226 32 H 12.411249 13.656942 13.867676 12.866272 11.540903 33 H 9.518123 10.874230 11.437664 10.753341 9.381482 34 H 9.070092 10.354760 10.717087 9.872728 8.519309 35 H 11.433244 12.478612 12.379396 11.214315 10.046048 36 H 6.242589 7.315883 7.306846 6.221527 4.922908 37 H 2.882602 4.214236 5.257685 5.297577 4.309104 38 H 1.084901 2.131475 3.386861 3.880239 3.411578 39 H 2.150039 1.084836 2.159099 3.414381 3.879084 40 H 3.880453 3.414247 2.159733 1.085010 2.149981 41 H 3.400028 3.878808 3.397012 2.147492 1.084608 42 H 8.200533 9.355676 9.493974 8.510323 7.227209 43 H 7.660417 8.921582 9.318035 8.549107 7.226388 31 32 33 34 35 31 C 0.000000 32 H 15.223675 0.000000 33 H 12.858223 4.165092 0.000000 34 H 12.106955 4.939467 3.522468 0.000000 35 H 13.600742 5.503740 6.990787 4.269563 0.000000 36 H 8.624047 6.673792 5.407394 4.530708 5.889906 37 H 6.588976 10.661534 7.245494 7.085588 10.274456 38 H 4.579191 12.415513 9.238362 8.994625 11.716202 39 H 2.671420 14.544516 11.589981 11.180621 13.464632 40 H 2.673447 13.207553 11.389720 10.379750 11.324313 41 H 4.595879 10.791798 8.957123 7.945653 9.149829 42 H 10.817656 4.593397 3.831198 4.508403 6.116829 43 H 10.694850 5.156010 2.776535 4.419356 7.174047 36 37 38 39 40 36 H 0.000000 37 H 5.538892 0.000000 38 H 6.592789 2.218710 0.000000 39 H 8.315489 4.660908 2.456100 0.000000 40 H 6.551783 6.322659 4.965179 4.308126 0.000000 41 H 4.121088 4.792430 4.305246 4.963633 2.482724 42 H 2.688141 6.995758 8.345763 10.271500 8.876377 43 H 3.386953 5.995571 7.581577 9.721713 9.111604 41 42 43 41 H 0.000000 42 H 6.526544 0.000000 43 H 6.754698 1.784380 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398944 0.0577967 0.0549714 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2071126844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1623444725 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.001592 -0.000945 0.000526 Rot= 1.000000 0.000016 -0.000005 -0.000061 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2068 1771. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2660 594. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026741 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 0.000001019 0.000019677 -0.000016543 2 9 -0.000002262 0.000006611 0.000002412 3 9 -0.000009998 -0.000000400 -0.000010837 4 8 0.000021121 0.000038210 0.000001777 5 1 -0.000020188 -0.000003695 -0.000000238 6 7 -0.000016479 -0.000001179 0.000009179 7 7 0.000001573 0.000015369 0.000008902 8 7 0.000000293 0.000011147 -0.000000293 9 7 -0.000007470 -0.000003875 0.000019528 10 7 -0.000002995 -0.000005644 -0.000011001 11 6 0.000001907 -0.000018796 0.000016047 12 6 0.000013711 -0.000005809 -0.000015435 13 6 0.000009745 0.000012546 -0.000014434 14 6 -0.000008748 -0.000058411 0.000005950 15 6 -0.000011533 0.000037344 -0.000020616 16 6 -0.000009779 -0.000026412 0.000005976 17 6 0.000011931 0.000013247 0.000013322 18 6 -0.000002285 -0.000010637 -0.000005451 19 6 -0.000011811 0.000004566 -0.000017122 20 6 0.000019176 -0.000010379 0.000026307 21 6 0.000005524 0.000007991 0.000010628 22 6 0.000001318 -0.000025473 -0.000004516 23 6 -0.000003674 -0.000010346 0.000020753 24 6 0.000005378 0.000013399 -0.000028346 25 6 0.000002614 -0.000003949 -0.000002177 26 6 -0.000004523 0.000006832 0.000013783 27 6 0.000003728 -0.000005701 -0.000017262 28 6 -0.000004945 0.000003168 -0.000002242 29 6 0.000002825 -0.000012634 -0.000003694 30 6 -0.000003773 0.000009997 0.000005727 31 6 0.000008033 0.000007019 0.000016622 32 1 -0.000000577 0.000000851 0.000001966 33 1 0.000001994 -0.000005995 -0.000006347 34 1 0.000004582 0.000000338 -0.000007554 35 1 0.000003284 0.000007206 0.000000639 36 1 0.000002160 -0.000002206 0.000003897 37 1 0.000000880 0.000001494 -0.000000626 38 1 0.000002049 -0.000003900 -0.000002017 39 1 -0.000000488 -0.000002026 0.000003278 40 1 -0.000000583 0.000002940 0.000001757 41 1 0.000001586 -0.000001076 -0.000000295 42 1 -0.000005341 0.000003749 0.000004340 43 1 0.000001019 -0.000005159 -0.000005744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058411 RMS 0.000012150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033960 RMS 0.000006204 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.16D-08 DEPred=-3.68D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.09D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00027 0.00296 0.00539 0.00654 0.01123 Eigenvalues --- 0.01290 0.01451 0.01563 0.01598 0.01794 Eigenvalues --- 0.01822 0.01850 0.02015 0.02035 0.02062 Eigenvalues --- 0.02074 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02177 0.02195 0.02200 0.02205 0.02249 Eigenvalues --- 0.02258 0.02310 0.02388 0.02438 0.02505 Eigenvalues --- 0.02531 0.03382 0.04412 0.04919 0.05538 Eigenvalues --- 0.05550 0.06428 0.06483 0.07216 0.07429 Eigenvalues --- 0.08005 0.08433 0.09332 0.12082 0.12895 Eigenvalues --- 0.15478 0.15783 0.15801 0.15970 0.15999 Eigenvalues --- 0.16002 0.16005 0.16011 0.16053 0.16092 Eigenvalues --- 0.16161 0.16492 0.19531 0.22045 0.22170 Eigenvalues --- 0.23000 0.23182 0.23603 0.23743 0.23972 Eigenvalues --- 0.24010 0.24267 0.24702 0.24957 0.25000 Eigenvalues --- 0.25124 0.25164 0.25686 0.25892 0.26161 Eigenvalues --- 0.27343 0.29171 0.32814 0.33776 0.34369 Eigenvalues --- 0.34620 0.34906 0.35136 0.35272 0.35307 Eigenvalues --- 0.35374 0.35392 0.35422 0.35559 0.35742 Eigenvalues --- 0.35909 0.36034 0.36474 0.39711 0.40136 Eigenvalues --- 0.40769 0.41316 0.41619 0.41865 0.42341 Eigenvalues --- 0.43679 0.44513 0.44700 0.45412 0.45832 Eigenvalues --- 0.46421 0.46485 0.46905 0.47244 0.48711 Eigenvalues --- 0.48898 0.51507 0.51938 0.52241 0.53354 Eigenvalues --- 0.54031 0.54699 0.55582 0.56454 0.58252 Eigenvalues --- 0.60385 0.70012 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.53958556D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49836 -0.98031 0.48195 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042290 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35922 -0.00002 -0.00003 -0.00007 -0.00010 3.35912 R2 3.18377 0.00001 0.00001 0.00002 0.00003 3.18380 R3 2.55125 -0.00000 0.00000 0.00000 0.00000 2.55125 R4 2.59849 -0.00001 -0.00002 -0.00005 -0.00007 2.59842 R5 1.82745 0.00002 0.00001 0.00003 0.00003 1.82749 R6 2.66637 -0.00003 -0.00002 -0.00008 -0.00010 2.66627 R7 2.56894 -0.00000 -0.00000 -0.00001 -0.00001 2.56893 R8 2.49538 -0.00002 -0.00001 -0.00001 -0.00002 2.49536 R9 2.55400 -0.00001 -0.00000 -0.00000 -0.00001 2.55400 R10 2.49494 0.00000 -0.00000 0.00000 0.00000 2.49494 R11 2.54408 0.00002 0.00001 0.00002 0.00002 2.54410 R12 2.71899 -0.00001 -0.00001 -0.00001 -0.00002 2.71897 R13 2.53694 0.00000 0.00001 0.00001 0.00002 2.53696 R14 2.52770 -0.00002 -0.00001 -0.00002 -0.00003 2.52767 R15 2.19761 -0.00001 -0.00000 -0.00001 -0.00001 2.19760 R16 2.04376 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04017 0.00000 0.00000 0.00000 0.00001 2.04018 R18 2.92857 0.00001 0.00001 0.00004 0.00006 2.92862 R19 2.05536 0.00000 0.00000 0.00001 0.00001 2.05537 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.94952 0.00002 0.00002 0.00005 0.00008 2.94959 R22 2.78960 0.00001 -0.00001 -0.00001 -0.00002 2.78959 R23 2.64010 0.00001 0.00000 0.00001 0.00001 2.64011 R24 2.63686 -0.00000 -0.00001 -0.00001 -0.00002 2.63684 R25 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R26 2.04767 0.00000 -0.00000 0.00000 0.00000 2.04767 R27 2.64193 -0.00001 -0.00001 -0.00002 -0.00003 2.64190 R28 2.61641 -0.00001 -0.00001 -0.00001 -0.00002 2.61639 R29 2.06083 0.00000 0.00000 0.00000 0.00000 2.06084 R30 2.58774 0.00001 0.00001 0.00003 0.00004 2.58779 R31 2.61059 -0.00000 -0.00001 0.00000 -0.00000 2.61058 R32 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R33 2.65565 0.00000 0.00000 0.00000 0.00001 2.65565 R34 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04521 R35 2.77652 0.00000 -0.00000 -0.00000 -0.00000 2.77651 R36 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R37 2.65110 0.00001 -0.00000 0.00000 0.00000 2.65110 R38 2.62064 -0.00001 -0.00000 -0.00001 -0.00002 2.62063 R39 2.05017 0.00000 0.00000 0.00001 0.00001 2.05018 R40 2.64902 0.00000 0.00000 0.00000 0.00000 2.64902 R41 2.05004 0.00000 0.00000 0.00001 0.00001 2.05005 R42 2.65060 -0.00000 -0.00000 -0.00001 -0.00001 2.65059 R43 2.70194 0.00000 0.00000 0.00001 0.00002 2.70196 R44 2.61856 -0.00000 0.00000 -0.00000 -0.00000 2.61856 R45 2.05037 0.00000 0.00000 0.00001 0.00001 2.05038 R46 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 A1 1.55087 -0.00000 0.00000 0.00002 0.00002 1.55089 A2 1.90250 0.00000 -0.00001 0.00001 -0.00000 1.90250 A3 1.78720 -0.00000 -0.00001 -0.00000 -0.00001 1.78719 A4 1.78473 -0.00002 -0.00001 -0.00002 -0.00003 1.78470 A5 1.91689 0.00001 0.00000 0.00001 0.00002 1.91690 A6 2.11022 -0.00001 -0.00001 -0.00001 -0.00001 2.11021 A7 2.24821 0.00000 -0.00002 -0.00001 -0.00003 2.24818 A8 1.95563 -0.00000 -0.00001 -0.00001 -0.00002 1.95561 A9 2.01098 0.00002 0.00001 0.00002 0.00003 2.01102 A10 2.15093 -0.00001 -0.00001 -0.00001 -0.00002 2.15092 A11 2.12123 -0.00001 -0.00001 -0.00001 -0.00002 2.12121 A12 1.92487 -0.00000 -0.00000 -0.00000 -0.00001 1.92486 A13 2.21981 -0.00001 -0.00001 -0.00003 -0.00004 2.21976 A14 2.13851 0.00001 0.00001 0.00004 0.00005 2.13856 A15 1.92964 0.00000 -0.00001 0.00002 0.00001 1.92965 A16 1.88086 0.00001 0.00002 0.00002 0.00005 1.88090 A17 1.91713 -0.00001 -0.00001 -0.00004 -0.00005 1.91708 A18 1.92903 -0.00001 -0.00001 -0.00004 -0.00005 1.92898 A19 1.88986 0.00000 0.00000 0.00002 0.00002 1.88987 A20 1.91752 0.00000 0.00001 0.00001 0.00002 1.91755 A21 1.82802 0.00001 0.00001 0.00006 0.00007 1.82809 A22 1.95555 -0.00000 0.00002 -0.00003 -0.00002 1.95553 A23 1.95967 -0.00000 -0.00003 0.00003 0.00000 1.95967 A24 1.90629 -0.00000 -0.00003 -0.00004 -0.00007 1.90622 A25 1.94067 -0.00001 -0.00003 -0.00005 -0.00008 1.94059 A26 1.87408 0.00001 0.00006 0.00002 0.00008 1.87416 A27 2.08519 -0.00001 -0.00002 -0.00006 -0.00007 2.08512 A28 2.12688 0.00001 0.00000 0.00001 0.00001 2.12689 A29 2.06641 0.00001 0.00001 0.00004 0.00005 2.06646 A30 2.07296 -0.00001 -0.00001 -0.00004 -0.00005 2.07291 A31 2.13368 0.00001 0.00001 0.00004 0.00004 2.13372 A32 2.07486 0.00000 0.00000 -0.00000 -0.00000 2.07486 A33 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06567 A34 2.09072 -0.00001 -0.00001 -0.00002 -0.00003 2.09069 A35 2.12594 0.00001 0.00001 0.00003 0.00004 2.12598 A36 2.07574 -0.00000 -0.00001 -0.00000 -0.00001 2.07573 A37 2.06286 0.00001 0.00002 0.00004 0.00005 2.06291 A38 2.14370 -0.00001 -0.00001 -0.00003 -0.00004 2.14365 A39 2.08029 0.00000 0.00002 0.00001 0.00002 2.08031 A40 2.04949 0.00001 0.00002 0.00003 0.00005 2.04954 A41 2.09137 -0.00001 0.00000 0.00000 0.00000 2.09137 A42 2.14120 -0.00000 -0.00002 -0.00003 -0.00005 2.14115 A43 2.22142 -0.00000 -0.00004 0.00003 -0.00000 2.22141 A44 2.04745 0.00000 0.00003 0.00001 0.00004 2.04749 A45 2.01430 -0.00000 0.00001 -0.00004 -0.00003 2.01426 A46 1.96814 0.00001 0.00001 0.00001 0.00002 1.96815 A47 2.19501 0.00000 -0.00001 0.00004 0.00003 2.19504 A48 2.11859 -0.00001 0.00000 -0.00005 -0.00005 2.11854 A49 1.95163 -0.00001 -0.00001 -0.00003 -0.00004 1.95159 A50 2.10134 0.00001 0.00001 0.00001 0.00003 2.10136 A51 2.23014 0.00000 -0.00000 0.00002 0.00001 2.23015 A52 1.99843 0.00001 0.00001 0.00002 0.00003 1.99846 A53 2.09873 -0.00000 0.00000 -0.00001 -0.00001 2.09872 A54 2.18596 -0.00000 -0.00001 -0.00000 -0.00002 2.18594 A55 2.12135 -0.00000 -0.00001 -0.00001 -0.00002 2.12133 A56 2.07894 0.00000 0.00001 0.00001 0.00001 2.07895 A57 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A58 2.10382 0.00000 -0.00000 0.00000 0.00000 2.10382 A59 2.10837 -0.00000 -0.00001 -0.00001 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-0.00007 -0.00003 -0.00009 -3.12042 D41 1.93278 0.00000 -0.00009 -0.00000 -0.00009 1.93269 D42 -1.10298 0.00000 -0.00006 0.00000 -0.00006 -1.10303 D43 -2.24412 -0.00000 -0.00011 -0.00007 -0.00018 -2.24430 D44 1.00331 -0.00000 -0.00008 -0.00006 -0.00014 1.00317 D45 0.14238 -0.00000 -0.00004 -0.00004 -0.00008 0.14229 D46 -3.00656 0.00000 -0.00004 -0.00005 -0.00009 -3.00664 D47 -1.89937 -0.00000 -0.00002 -0.00011 -0.00012 -1.89949 D48 1.23489 -0.00000 -0.00001 -0.00012 -0.00013 1.23476 D49 2.29941 -0.00000 0.00000 -0.00004 -0.00004 2.29937 D50 -0.84952 -0.00000 0.00001 -0.00006 -0.00005 -0.84957 D51 -3.06568 0.00000 0.00002 0.00002 0.00004 -3.06564 D52 0.01274 -0.00000 -0.00001 -0.00010 -0.00011 0.01263 D53 -0.02626 0.00000 -0.00001 0.00001 0.00000 -0.02626 D54 3.05216 -0.00000 -0.00004 -0.00010 -0.00015 3.05202 D55 0.01901 -0.00000 0.00000 -0.00007 -0.00007 0.01894 D56 3.10945 -0.00000 -0.00004 0.00000 -0.00003 3.10942 D57 -3.01784 0.00000 0.00004 -0.00006 -0.00003 -3.01787 D58 0.07260 -0.00000 -0.00000 0.00001 0.00001 0.07261 D59 3.13645 0.00000 0.00000 -0.00002 -0.00001 3.13643 D60 -0.04952 0.00000 0.00002 -0.00001 0.00001 -0.04951 D61 0.05586 0.00000 0.00003 0.00009 0.00013 0.05599 D62 -3.13010 0.00000 0.00005 0.00010 0.00015 -3.12995 D63 -3.10504 -0.00000 -0.00000 -0.00001 -0.00001 -3.10505 D64 0.08072 -0.00000 -0.00002 -0.00002 -0.00004 0.08068 D65 0.08155 -0.00000 -0.00002 -0.00001 -0.00004 0.08151 D66 -3.01588 -0.00000 -0.00004 -0.00002 -0.00006 -3.01594 D67 -0.03574 0.00000 0.00001 0.00004 0.00005 -0.03568 D68 3.05953 0.00000 0.00003 0.00005 0.00008 3.05962 D69 3.04825 -0.00000 -0.00004 0.00004 0.00000 3.04825 D70 -0.04100 0.00000 0.00000 -0.00004 -0.00004 -0.04104 D71 0.06367 0.00000 -0.00008 0.00013 0.00004 0.06371 D72 -3.14004 0.00000 -0.00003 0.00005 0.00002 -3.14002 D73 -3.07071 0.00000 -0.00009 0.00014 0.00005 -3.07065 D74 0.00877 0.00000 -0.00004 0.00007 0.00003 0.00880 D75 0.00582 -0.00000 -0.00009 0.00011 0.00003 0.00585 D76 3.13495 -0.00000 -0.00010 0.00006 -0.00003 3.13492 D77 -3.12171 -0.00000 0.00005 -0.00001 0.00005 -3.12166 D78 0.00742 -0.00000 0.00004 -0.00006 -0.00001 0.00741 D79 -3.01157 0.00000 0.00062 0.00007 0.00069 -3.01088 D80 0.12746 0.00000 0.00061 0.00009 0.00070 0.12816 D81 0.14315 0.00000 0.00063 0.00012 0.00075 0.14390 D82 -3.00100 0.00000 0.00062 0.00014 0.00076 -3.00024 D83 -3.14044 0.00000 0.00002 0.00002 0.00004 -3.14040 D84 0.01170 0.00000 0.00006 0.00004 0.00010 0.01181 D85 0.00372 0.00000 0.00002 0.00001 0.00003 0.00375 D86 -3.12732 0.00000 0.00007 0.00002 0.00009 -3.12723 D87 3.14064 -0.00000 -0.00002 -0.00002 -0.00004 3.14060 D88 0.00079 -0.00000 -0.00001 -0.00003 -0.00004 0.00076 D89 -0.00346 -0.00000 -0.00002 -0.00001 -0.00003 -0.00349 D90 3.13989 -0.00000 -0.00001 -0.00001 -0.00002 3.13986 D91 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D92 -3.13950 0.00000 0.00001 0.00000 0.00001 -3.13949 D93 3.12976 -0.00000 -0.00005 -0.00002 -0.00007 3.12970 D94 -0.00823 -0.00000 -0.00004 -0.00001 -0.00005 -0.00828 D95 -0.00101 0.00000 -0.00001 -0.00001 -0.00002 -0.00103 D96 -3.14090 0.00000 -0.00001 -0.00001 -0.00002 -3.14092 D97 3.13700 -0.00000 -0.00003 -0.00001 -0.00003 3.13697 D98 -0.00289 0.00000 -0.00002 -0.00001 -0.00004 -0.00293 D99 0.00127 -0.00000 0.00001 0.00001 0.00002 0.00129 D100 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D101 3.14116 -0.00000 0.00001 0.00001 0.00002 3.14118 D102 -0.00178 -0.00000 -0.00000 0.00001 0.00001 -0.00177 D103 0.00099 0.00000 0.00001 -0.00000 0.00000 0.00099 D104 3.14081 0.00000 -0.00000 0.00001 0.00000 3.14081 D105 -3.13925 -0.00000 0.00002 0.00000 0.00002 -3.13923 D106 0.00057 0.00000 0.00001 0.00001 0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002428 0.000006 NO RMS Displacement 0.000423 0.000004 NO Predicted change in Energy=-1.673073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181889 5.335900 7.761252 2 9 0 -0.070594 7.398212 1.243306 3 9 0 2.949173 10.138987 4.856554 4 8 0 2.671256 5.908884 5.075686 5 1 0 1.722927 5.730769 5.011194 6 7 0 4.860733 6.193210 1.575052 7 7 0 4.822841 8.210534 2.599628 8 7 0 4.674710 7.214782 3.501367 9 7 0 1.854291 7.716631 8.778040 10 7 0 -0.039467 9.150032 15.995892 11 6 0 4.933776 7.546125 1.464130 12 6 0 4.688678 6.024058 2.873310 13 6 0 4.381002 7.503802 4.879914 14 6 0 2.871758 7.302394 5.168667 15 6 0 2.036695 8.086424 4.108364 16 6 0 1.298783 7.379930 3.155364 17 6 0 0.635000 8.089658 2.163478 18 6 0 0.638682 9.487271 2.129441 19 6 0 1.403251 10.177751 3.054435 20 6 0 2.100012 9.476272 4.001907 21 6 0 2.507283 7.832881 6.497149 22 6 0 2.169255 7.108087 7.623578 23 6 0 1.770998 5.492955 9.387608 24 6 0 1.639193 6.840136 9.765267 25 6 0 1.281740 7.312723 11.109750 26 6 0 1.201734 6.433651 12.198993 27 6 0 0.861024 6.902061 13.459016 28 6 0 0.596687 8.266382 13.642865 29 6 0 0.676696 9.155406 12.560919 30 6 0 1.017720 8.676490 11.306148 31 6 0 0.245862 8.753587 14.940524 32 1 0 5.080815 8.056602 0.522082 33 1 0 4.571415 5.088705 3.399551 34 1 0 1.273839 6.296940 3.129807 35 1 0 0.002636 9.986552 1.397691 36 1 0 2.506444 8.910666 6.619592 37 1 0 1.628917 4.614679 10.003862 38 1 0 1.414031 5.376777 12.076652 39 1 0 0.801681 6.220173 14.300673 40 1 0 0.470783 10.210209 12.710072 41 1 0 1.082210 9.353702 10.461398 42 1 0 4.671868 8.534033 5.072310 43 1 0 4.946776 6.830980 5.528514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197946 0.000000 3 F 5.665302 5.448523 0.000000 4 O 2.789275 4.941961 4.244882 0.000000 5 H 2.815917 4.493780 4.578207 0.967064 0.000000 6 N 6.795606 5.087247 5.476448 4.138731 4.676190 7 N 6.471515 5.142489 3.510453 4.007215 4.644820 8 N 5.281191 5.258365 3.655816 2.863158 3.632478 9 N 2.609417 7.783238 4.737576 4.200333 4.260285 10 N 9.342982 14.856266 11.575614 11.709140 11.638771 11 C 7.218845 5.011424 4.708516 4.565402 5.117297 12 C 5.536202 5.214967 4.887922 2.988932 3.667731 13 C 4.223506 5.749155 2.999147 2.346341 3.197850 14 C 3.326337 4.906636 2.854763 1.410927 1.953104 15 C 4.574938 3.622549 2.367577 2.465777 2.542176 16 C 5.115871 2.351913 3.637338 2.781240 2.518677 17 C 6.427373 1.350066 4.099732 4.169301 3.854533 18 C 7.164682 2.377494 3.633214 5.061281 4.857097 19 C 6.797347 3.630185 2.374660 4.890451 4.868957 20 C 5.593037 4.079185 1.375022 3.769028 3.897389 21 C 2.817579 5.868326 2.864428 2.397750 2.691124 22 C 1.777572 6.768233 4.177446 2.860393 2.986765 23 C 1.684794 8.564527 6.595769 4.424492 4.383134 24 C 2.563850 8.709687 6.057552 4.891274 4.882512 25 C 3.991308 9.959058 7.061909 6.349129 6.315822 26 C 4.675394 11.071418 8.408001 7.292214 7.240867 27 C 6.054920 12.261226 9.425519 8.633861 8.572077 28 C 6.759731 12.447813 9.286555 9.124592 9.066614 29 C 6.315936 11.477567 8.092517 8.399220 8.355902 30 C 5.008105 10.201922 6.889606 7.015160 6.985774 31 C 8.183565 13.767751 10.531556 10.549402 10.483832 32 H 8.259030 5.243154 5.260026 5.581574 6.069352 33 H 4.979495 5.615288 5.500898 2.663217 3.335194 34 H 4.816475 2.564993 4.533181 2.426893 2.015402 35 H 8.177568 2.593974 4.546323 6.105453 5.841959 36 H 3.766653 6.150862 2.193875 3.379571 3.648642 37 H 2.419759 9.347927 7.665236 5.200803 5.116760 38 H 4.383372 11.119879 8.784368 7.132831 7.081061 39 H 6.741731 13.139386 10.447977 9.417675 9.347868 40 H 7.153852 11.818932 8.235608 9.034784 8.994775 41 H 4.964153 9.493478 5.959572 6.587695 6.575780 42 H 4.863997 6.200186 2.364340 3.300585 4.069186 43 H 3.855514 6.622595 3.922355 2.496658 3.445473 6 7 8 9 10 6 N 0.000000 7 N 2.262916 0.000000 8 N 2.188357 1.351517 0.000000 9 N 7.952518 6.872336 6.004156 0.000000 10 N 15.515005 14.282317 13.493769 7.598575 0.000000 11 C 1.359418 1.320266 2.080202 7.937605 15.442726 12 C 1.320488 2.207618 1.346281 6.764938 14.294378 13 C 3.587466 2.427838 1.438815 4.650263 12.075412 14 C 4.254454 3.351328 2.457275 3.772851 11.363001 15 C 4.239943 3.170851 2.843823 4.687845 12.114249 16 C 4.073473 3.663022 3.397628 5.660074 13.030861 17 C 4.669003 4.212227 4.344493 6.736338 13.889383 18 C 5.383670 4.399809 4.830726 6.986897 13.887119 19 C 5.478990 3.971195 4.436370 6.246615 13.062118 20 C 4.928459 3.313952 3.463228 5.095896 12.187677 21 C 5.696866 4.549186 3.748933 2.375369 9.922043 22 C 6.683243 5.787658 4.825072 1.342501 8.896270 23 C 8.430472 7.923109 6.785578 2.307216 7.766686 24 C 8.824765 7.959899 6.970737 1.337583 6.853773 25 C 10.245632 9.261081 8.331226 2.434713 5.384763 26 C 11.238960 10.412375 9.397896 3.711441 4.830708 27 C 12.559011 11.633331 10.667557 4.854033 3.507136 28 C 12.965811 11.824406 10.981171 5.054732 2.592733 29 C 12.123121 10.831003 10.090869 4.215090 3.508839 30 C 10.753123 9.513125 8.742126 2.830638 4.830692 31 C 14.369705 13.173509 12.362723 6.452792 1.162920 32 H 2.151606 2.099153 3.122454 8.870562 16.335595 33 H 2.152309 3.232477 2.131018 6.573956 14.015078 34 H 3.910734 4.066737 3.542092 5.852775 13.243906 35 H 6.166199 5.275725 5.825500 7.940448 14.622209 36 H 6.194727 4.692120 4.159415 2.551454 9.718742 37 H 9.164127 8.829156 7.636742 3.342983 7.697880 38 H 11.082866 10.462511 9.356591 4.068118 5.631213 39 H 13.357323 12.531788 11.515842 5.817805 3.487889 40 H 12.625237 11.187501 10.556791 4.857253 3.490121 41 H 10.160369 8.781035 8.119302 2.471802 5.650687 42 H 4.212593 2.498319 2.051413 4.726449 11.912211 43 H 4.005498 3.239892 2.081021 4.572446 11.823985 11 12 13 14 15 11 C 0.000000 12 C 2.088671 0.000000 13 C 3.460482 2.512124 0.000000 14 C 4.246754 3.194371 1.549761 0.000000 15 C 3.959416 3.579347 2.535846 1.560857 0.000000 16 C 4.012614 3.661875 3.534047 2.556101 1.397088 17 C 4.389077 4.604658 4.664203 3.828059 2.397361 18 C 4.760097 5.380488 5.050169 4.358579 2.798741 19 C 4.681788 5.299056 4.398793 3.859296 2.426039 20 C 4.265677 4.460124 3.140772 2.585085 1.395357 21 C 5.594763 4.600275 2.496911 1.476185 2.447863 22 C 6.765594 5.485223 3.546281 2.560832 3.651226 23 C 8.774975 7.157584 5.583451 4.720721 5.887877 24 C 8.958883 7.580529 5.641334 4.781385 5.806186 25 C 10.316483 9.005933 6.960804 6.150182 7.084347 26 C 11.419415 9.964684 8.051204 7.277994 8.299826 27 C 12.683825 11.290660 9.292649 8.540094 9.498401 28 C 12.948000 11.736938 9.575587 8.827075 9.644310 29 C 11.993801 10.943086 8.686053 7.930785 8.627747 30 C 10.652631 9.572047 7.347336 6.557002 7.293462 31 C 14.319487 13.145592 10.948845 10.222059 10.999449 32 H 1.081508 3.132615 4.448148 5.199953 4.704144 33 H 3.148980 1.079614 2.839089 3.304394 3.989177 34 H 4.210711 3.435314 3.764818 2.778710 2.177562 35 H 5.502385 6.311719 6.120459 5.445808 3.885310 36 H 5.859412 5.208578 2.918855 2.196629 2.684457 37 H 9.614702 7.886270 6.494293 5.669883 6.853918 38 H 11.389482 9.789984 8.069708 7.318007 8.439402 39 H 13.550247 12.071944 10.159229 9.426026 10.435100 40 H 12.388982 11.492449 9.161104 8.431658 8.997329 41 H 9.952524 9.037268 6.742189 5.951752 6.548135 42 H 3.750136 3.337043 1.087656 2.183258 2.841422 43 H 4.126841 2.787086 1.092461 2.158106 3.472973 16 17 18 19 20 16 C 0.000000 17 C 1.388582 0.000000 18 C 2.434982 1.398032 0.000000 19 C 2.801589 2.396694 1.384536 0.000000 20 C 2.398594 2.729245 2.375234 1.369399 0.000000 21 C 3.582340 4.727799 5.030462 4.309243 3.015433 22 C 4.560325 5.755877 6.179702 5.557577 4.327770 23 C 6.528746 7.760246 8.361680 7.886167 6.706775 24 C 6.640638 7.768971 8.143352 7.498707 6.354360 25 C 7.954688 9.003204 9.262188 8.550511 7.474753 26 C 9.093520 10.187007 10.537434 9.883412 8.789577 27 C 10.324012 11.360046 11.622909 10.921513 9.879198 28 C 10.548289 11.480811 11.578051 10.789750 9.832186 29 C 9.591860 10.452002 10.436825 9.588864 8.682481 30 C 8.258047 9.169474 9.220249 8.396022 7.427176 31 C 11.911573 12.800200 12.838086 12.026924 11.118160 32 H 4.657878 4.739256 4.935885 4.943335 4.796856 33 H 4.002432 5.101859 6.035474 6.004561 5.071628 34 H 1.083579 2.134420 3.403288 3.883699 3.398717 35 H 3.400572 2.141149 1.090548 2.177862 3.382502 36 H 3.975233 4.902378 4.897190 3.941178 2.708758 37 H 7.393073 8.633364 9.312852 8.904674 7.738248 38 H 9.144139 10.307164 10.790938 10.220071 9.081736 39 H 11.216508 12.281460 12.603150 11.937427 10.878990 40 H 9.999425 10.758919 10.606629 9.700612 8.889611 41 H 7.571051 8.405550 8.344822 7.459572 6.540333 42 H 4.047757 4.995505 5.082885 4.178215 2.940751 43 H 4.386461 5.612411 6.096659 5.466124 4.175184 21 22 23 24 25 21 C 0.000000 22 C 1.381460 0.000000 23 C 3.791058 2.424677 0.000000 24 C 3.524163 2.222520 1.405310 0.000000 25 C 4.800897 3.603186 2.552783 1.469266 0.000000 26 C 6.014427 4.724974 3.018752 2.505918 1.402006 27 C 7.214166 5.983832 4.403407 3.775336 2.421714 28 C 7.409424 6.328224 5.213263 4.261075 2.792030 29 C 6.470660 5.549467 4.967993 3.755336 2.422283 30 C 5.104601 4.165001 3.792508 2.476436 1.402904 31 C 8.789329 7.742402 6.617600 5.690865 4.221843 32 H 6.509573 7.733570 9.804321 9.937858 11.273200 33 H 4.624527 5.262194 6.622883 7.224111 8.672680 34 H 3.901216 4.653355 6.328794 6.667674 8.044337 35 H 6.075856 7.193155 9.335860 9.088156 10.154288 36 H 1.084718 2.090688 4.459096 3.864517 4.920857 37 H 4.839978 3.489240 1.082277 2.238235 2.936488 38 H 6.193424 4.837113 2.715121 2.744926 2.168015 39 H 8.148920 6.873299 5.060299 4.653567 3.406775 40 H 6.956970 6.195190 5.914543 4.625413 3.407948 41 H 4.478727 3.778580 4.066057 2.666990 2.150759 42 H 2.684624 3.847774 6.023703 5.838686 7.031020 43 H 2.809481 3.490087 5.173827 5.374967 6.694383 26 27 28 29 30 26 C 0.000000 27 C 1.386776 0.000000 28 C 2.410342 1.401801 0.000000 29 C 2.795462 2.432719 1.402630 0.000000 30 C 2.421024 2.794279 2.409503 1.385680 0.000000 31 C 3.716420 2.449783 1.429813 2.451447 3.716234 32 H 12.410943 13.656641 13.867456 12.866127 11.540757 33 H 9.518078 10.874194 11.437726 10.753491 9.381643 34 H 9.070503 10.355150 10.717351 9.872856 8.519413 35 H 11.433682 12.479041 12.379667 11.214403 10.046103 36 H 6.242402 7.315710 7.306752 6.221514 4.922899 37 H 2.882664 4.214246 5.257640 5.297497 4.309039 38 H 1.084906 2.131487 3.386871 3.880235 3.411575 39 H 2.150040 1.084841 2.159098 3.414375 3.879091 40 H 3.880448 3.414243 2.159727 1.085014 2.149985 41 H 3.400032 3.878812 3.397018 2.147499 1.084609 42 H 8.200186 9.355357 9.493848 8.510392 7.227297 43 H 7.660190 8.921395 9.318066 8.549343 7.226648 31 32 33 34 35 31 C 0.000000 32 H 15.223469 0.000000 33 H 12.858297 4.165060 0.000000 34 H 12.107224 4.938594 3.522300 0.000000 35 H 13.601018 5.502663 6.990715 4.269593 0.000000 36 H 8.623967 6.673563 5.407417 4.530947 5.890233 37 H 6.588933 10.661453 7.245682 7.085810 10.274628 38 H 4.579217 12.415105 9.238189 8.995131 11.716752 39 H 2.671428 14.544175 11.589891 11.181103 13.465178 40 H 2.673435 13.207479 11.389942 10.379790 11.324272 41 H 4.595888 10.791724 8.957367 7.945611 9.149686 42 H 10.817549 4.593446 3.831253 4.508271 6.116728 43 H 10.694903 5.156013 2.776491 4.419215 7.173971 36 37 38 39 40 36 H 0.000000 37 H 5.538848 0.000000 38 H 6.592514 2.218880 0.000000 39 H 8.315285 4.660957 2.456127 0.000000 40 H 6.551845 6.322564 4.965180 4.308120 0.000000 41 H 4.121188 4.792344 4.305239 4.963641 2.482737 42 H 2.687935 6.995791 8.345213 10.271075 8.876603 43 H 3.386853 5.995741 7.581102 9.721403 9.111997 41 42 43 41 H 0.000000 42 H 6.526850 0.000000 43 H 6.755171 1.784402 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399247 0.0577968 0.0549710 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2252731838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1805033088 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= -0.000556 0.000313 -0.000172 Rot= 1.000000 -0.000005 0.000003 0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2885 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3371 2682. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002345 0.000003073 -0.000009972 2 9 -0.000002741 0.000002191 0.000000547 3 9 0.000003692 0.000005740 0.000000919 4 8 0.000004636 0.000010309 -0.000000479 5 1 -0.000002625 -0.000001185 0.000001789 6 7 -0.000000263 0.000001476 0.000008374 7 7 -0.000006499 0.000001001 0.000001198 8 7 0.000004206 0.000004138 0.000007318 9 7 -0.000003294 -0.000002447 0.000007603 10 7 -0.000002406 -0.000001951 -0.000001554 11 6 0.000003265 -0.000004435 -0.000001541 12 6 -0.000004513 -0.000002301 -0.000010058 13 6 0.000008439 0.000003990 -0.000006298 14 6 0.000003181 -0.000023183 0.000000794 15 6 -0.000004375 0.000021626 -0.000007306 16 6 -0.000005456 -0.000009413 -0.000000745 17 6 0.000005227 0.000000337 0.000006237 18 6 -0.000000868 0.000002193 -0.000002908 19 6 0.000001000 0.000001992 -0.000003227 20 6 -0.000007737 -0.000011330 0.000003427 21 6 0.000000376 0.000007988 0.000007545 22 6 0.000001503 -0.000007434 -0.000001906 23 6 0.000001473 -0.000002898 0.000012167 24 6 0.000001131 0.000004863 -0.000015105 25 6 0.000000101 -0.000004271 0.000001443 26 6 -0.000001244 0.000002099 0.000005871 27 6 0.000001854 -0.000005529 -0.000005983 28 6 -0.000003798 0.000002666 0.000003000 29 6 0.000001759 -0.000004150 -0.000003846 30 6 -0.000001797 0.000006325 0.000004290 31 6 0.000006790 0.000000283 0.000001169 32 1 -0.000000167 0.000001110 0.000000939 33 1 0.000000065 -0.000000927 -0.000002357 34 1 0.000002440 0.000001731 -0.000002384 35 1 0.000001972 0.000001749 0.000000525 36 1 0.000000677 -0.000001837 0.000000235 37 1 0.000000149 0.000001251 -0.000001164 38 1 0.000000221 -0.000001084 -0.000000386 39 1 -0.000000171 -0.000000868 0.000000544 40 1 0.000000017 0.000000334 0.000000667 41 1 0.000000666 -0.000001237 0.000000314 42 1 -0.000002553 -0.000000341 0.000001385 43 1 -0.000001988 -0.000001645 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023183 RMS 0.000005098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013389 RMS 0.000002328 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.24D-08 DEPred=-1.67D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.73D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00285 0.00542 0.00680 0.01118 Eigenvalues --- 0.01306 0.01440 0.01563 0.01595 0.01794 Eigenvalues --- 0.01823 0.01851 0.02012 0.02022 0.02061 Eigenvalues --- 0.02063 0.02122 0.02127 0.02131 0.02165 Eigenvalues --- 0.02166 0.02186 0.02195 0.02200 0.02249 Eigenvalues --- 0.02259 0.02306 0.02394 0.02449 0.02493 Eigenvalues --- 0.02530 0.03461 0.04565 0.05134 0.05491 Eigenvalues --- 0.05604 0.06373 0.06518 0.07162 0.07247 Eigenvalues --- 0.07994 0.08434 0.09295 0.12079 0.12797 Eigenvalues --- 0.15438 0.15802 0.15841 0.15936 0.15984 Eigenvalues --- 0.16001 0.16005 0.16008 0.16026 0.16085 Eigenvalues --- 0.16162 0.16557 0.19386 0.21424 0.22047 Eigenvalues --- 0.22970 0.23144 0.23292 0.23696 0.23865 Eigenvalues --- 0.24013 0.24259 0.24690 0.24925 0.25004 Eigenvalues --- 0.25130 0.25206 0.25620 0.25898 0.26212 Eigenvalues --- 0.27334 0.29234 0.32987 0.33749 0.34236 Eigenvalues --- 0.34454 0.34907 0.35051 0.35259 0.35296 Eigenvalues --- 0.35312 0.35385 0.35419 0.35566 0.35733 Eigenvalues --- 0.35917 0.36023 0.36413 0.38909 0.40525 Eigenvalues --- 0.40664 0.41201 0.41588 0.41675 0.42346 Eigenvalues --- 0.43607 0.44174 0.44648 0.45375 0.45892 Eigenvalues --- 0.46431 0.46530 0.46812 0.47840 0.48837 Eigenvalues --- 0.48981 0.51434 0.51848 0.52248 0.53688 Eigenvalues --- 0.54033 0.54782 0.55733 0.56455 0.57750 Eigenvalues --- 0.60059 0.66616 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.38287389D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29374 -0.36970 0.07596 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023140 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35912 -0.00000 -0.00002 -0.00001 -0.00002 3.35910 R2 3.18380 0.00001 0.00001 0.00002 0.00003 3.18383 R3 2.55125 0.00000 0.00000 0.00000 0.00000 2.55126 R4 2.59842 0.00001 -0.00001 0.00001 -0.00000 2.59841 R5 1.82749 0.00000 0.00001 0.00000 0.00001 1.82750 R6 2.66627 -0.00001 -0.00002 -0.00002 -0.00004 2.66622 R7 2.56893 -0.00000 -0.00000 -0.00000 -0.00001 2.56892 R8 2.49536 -0.00001 -0.00001 -0.00001 -0.00001 2.49535 R9 2.55400 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R10 2.49494 0.00000 0.00000 0.00000 0.00000 2.49494 R11 2.54410 0.00001 0.00001 0.00001 0.00001 2.54412 R12 2.71897 -0.00000 -0.00001 -0.00000 -0.00001 2.71896 R13 2.53696 0.00000 0.00001 0.00000 0.00001 2.53697 R14 2.52767 -0.00001 -0.00001 -0.00001 -0.00002 2.52765 R15 2.19760 -0.00000 -0.00000 -0.00000 -0.00000 2.19760 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04018 -0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92862 0.00000 0.00002 0.00000 0.00002 2.92864 R19 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R20 2.06445 -0.00000 0.00000 -0.00000 0.00000 2.06445 R21 2.94959 0.00001 0.00002 0.00004 0.00006 2.94966 R22 2.78959 0.00001 0.00000 0.00001 0.00001 2.78960 R23 2.64011 0.00000 0.00000 0.00001 0.00001 2.64013 R24 2.63684 -0.00000 -0.00001 -0.00001 -0.00002 2.63682 R25 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R26 2.04767 -0.00000 -0.00000 -0.00000 -0.00000 2.04766 R27 2.64190 0.00000 -0.00001 0.00000 -0.00000 2.64189 R28 2.61639 -0.00000 -0.00000 -0.00000 -0.00001 2.61639 R29 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R30 2.58779 0.00000 0.00001 0.00000 0.00001 2.58780 R31 2.61058 -0.00000 -0.00000 0.00000 0.00000 2.61059 R32 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R33 2.65565 0.00000 0.00000 -0.00000 -0.00000 2.65565 R34 2.04521 -0.00000 -0.00000 -0.00000 -0.00000 2.04520 R35 2.77651 0.00000 -0.00000 0.00001 0.00001 2.77652 R36 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R37 2.65110 0.00000 0.00000 0.00001 0.00001 2.65111 R38 2.62063 -0.00000 -0.00000 -0.00001 -0.00001 2.62062 R39 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R40 2.64902 0.00000 0.00000 0.00000 0.00001 2.64903 R41 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R42 2.65059 0.00000 -0.00000 0.00000 -0.00000 2.65059 R43 2.70196 -0.00000 0.00000 -0.00000 -0.00000 2.70195 R44 2.61856 -0.00000 -0.00000 -0.00000 -0.00001 2.61855 R45 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R46 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 A1 1.55089 -0.00000 0.00000 0.00000 0.00000 1.55089 A2 1.90250 0.00000 -0.00000 0.00001 0.00001 1.90251 A3 1.78719 0.00000 -0.00000 0.00001 0.00001 1.78719 A4 1.78470 -0.00000 -0.00001 0.00001 0.00000 1.78470 A5 1.91690 -0.00000 0.00000 -0.00001 -0.00001 1.91690 A6 2.11021 -0.00000 -0.00000 0.00000 -0.00000 2.11021 A7 2.24818 0.00000 -0.00000 0.00001 0.00000 2.24818 A8 1.95561 -0.00000 -0.00001 0.00000 -0.00001 1.95560 A9 2.01102 0.00000 0.00001 -0.00001 -0.00000 2.01102 A10 2.15092 0.00000 -0.00000 0.00001 0.00001 2.15092 A11 2.12121 -0.00000 -0.00001 0.00000 -0.00000 2.12121 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 2.21976 -0.00000 -0.00001 -0.00001 -0.00002 2.21974 A14 2.13856 0.00000 0.00001 0.00001 0.00002 2.13858 A15 1.92965 -0.00000 0.00000 0.00000 0.00001 1.92966 A16 1.88090 0.00000 0.00001 0.00001 0.00002 1.88093 A17 1.91708 -0.00000 -0.00001 -0.00000 -0.00001 1.91707 A18 1.92898 -0.00000 -0.00001 -0.00001 -0.00002 1.92896 A19 1.88987 -0.00000 0.00000 -0.00002 -0.00001 1.88986 A20 1.91755 0.00000 0.00001 0.00001 0.00002 1.91756 A21 1.82809 -0.00000 0.00002 -0.00000 0.00001 1.82811 A22 1.95553 0.00000 -0.00001 0.00001 0.00001 1.95554 A23 1.95967 -0.00000 0.00000 0.00001 0.00001 1.95969 A24 1.90622 -0.00000 -0.00002 0.00000 -0.00002 1.90620 A25 1.94059 0.00000 -0.00002 0.00001 -0.00001 1.94058 A26 1.87416 -0.00000 0.00002 -0.00003 -0.00000 1.87416 A27 2.08512 -0.00001 -0.00002 -0.00002 -0.00004 2.08508 A28 2.12689 0.00001 0.00001 0.00001 0.00001 2.12691 A29 2.06646 0.00000 0.00001 0.00001 0.00002 2.06648 A30 2.07291 -0.00000 -0.00001 -0.00001 -0.00002 2.07288 A31 2.13372 0.00000 0.00001 0.00000 0.00001 2.13373 A32 2.07486 0.00000 0.00001 0.00000 0.00001 2.07487 A33 2.06567 0.00000 0.00000 0.00000 0.00000 2.06568 A34 2.09069 -0.00000 -0.00001 -0.00001 -0.00002 2.09067 A35 2.12598 0.00000 0.00001 0.00001 0.00002 2.12599 A36 2.07573 -0.00000 -0.00000 -0.00000 -0.00000 2.07572 A37 2.06291 0.00000 0.00001 0.00000 0.00002 2.06292 A38 2.14365 -0.00000 -0.00001 -0.00000 -0.00001 2.14364 A39 2.08031 -0.00000 0.00001 -0.00000 0.00000 2.08031 A40 2.04954 0.00000 0.00001 0.00000 0.00002 2.04956 A41 2.09137 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3.12986 0.00000 -0.00003 0.00001 -0.00001 3.12985 D5 -2.88159 -0.00000 -0.00003 -0.00010 -0.00013 -2.88171 D6 -0.81724 -0.00000 -0.00005 -0.00009 -0.00014 -0.81737 D7 1.29364 -0.00000 -0.00002 -0.00011 -0.00013 1.29352 D8 0.00344 -0.00000 -0.00003 0.00003 0.00000 0.00344 D9 3.13580 0.00000 -0.00002 0.00003 0.00001 3.13581 D10 -0.01083 -0.00000 0.00005 -0.00008 -0.00003 -0.01086 D11 3.13037 0.00000 0.00001 0.00001 0.00002 3.13039 D12 -0.01171 -0.00000 0.00003 -0.00008 -0.00005 -0.01176 D13 -3.02996 -0.00000 0.00006 -0.00007 -0.00000 -3.02996 D14 0.00511 0.00000 -0.00000 0.00003 0.00003 0.00514 D15 -3.12742 0.00000 -0.00001 0.00003 0.00002 -3.12741 D16 0.01495 0.00000 -0.00006 0.00011 0.00005 0.01500 D17 -3.12627 0.00000 -0.00001 0.00002 0.00001 -3.12627 D18 3.02065 0.00000 -0.00009 0.00009 0.00000 3.02066 D19 -0.12057 -0.00000 -0.00005 0.00001 -0.00004 -0.12061 D20 1.75407 -0.00000 -0.00003 -0.00001 -0.00004 1.75404 D21 -0.35584 0.00000 -0.00002 -0.00001 -0.00003 -0.35587 D22 -2.44448 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-0.00001 -0.00009 -0.00010 0.07250 D59 3.13643 0.00000 0.00000 0.00003 0.00003 3.13647 D60 -0.04951 0.00000 0.00001 0.00004 0.00005 -0.04946 D61 0.05599 0.00000 0.00004 0.00008 0.00012 0.05611 D62 -3.12995 0.00000 0.00004 0.00008 0.00013 -3.12982 D63 -3.10505 -0.00000 -0.00001 -0.00004 -0.00005 -3.10511 D64 0.08068 -0.00000 -0.00002 -0.00003 -0.00006 0.08062 D65 0.08151 -0.00000 -0.00002 -0.00005 -0.00007 0.08144 D66 -3.01594 -0.00000 -0.00003 -0.00004 -0.00007 -3.01601 D67 -0.03568 -0.00000 0.00001 -0.00001 0.00000 -0.03568 D68 3.05962 0.00000 0.00003 -0.00002 0.00001 3.05962 D69 3.04825 -0.00000 0.00001 -0.00007 -0.00006 3.04819 D70 -0.04104 0.00000 -0.00000 0.00008 0.00008 -0.04096 D71 0.06371 -0.00000 0.00001 0.00005 0.00006 0.06377 D72 -3.14002 0.00000 -0.00001 0.00003 0.00003 -3.14000 D73 -3.07065 -0.00000 0.00002 0.00002 0.00004 -3.07061 D74 0.00880 0.00000 0.00000 0.00000 0.00001 0.00881 D75 0.00585 -0.00000 0.00001 -0.00005 -0.00003 0.00581 D76 3.13492 -0.00000 -0.00001 -0.00003 -0.00004 3.13488 D77 -3.12166 -0.00000 0.00003 -0.00001 0.00002 -3.12164 D78 0.00741 0.00000 0.00001 0.00001 0.00002 0.00743 D79 -3.01088 0.00000 0.00033 0.00002 0.00035 -3.01053 D80 0.12816 0.00000 0.00033 0.00002 0.00035 0.12851 D81 0.14390 -0.00000 0.00035 0.00000 0.00036 0.14426 D82 -3.00024 -0.00000 0.00035 0.00000 0.00035 -2.99989 D83 -3.14040 -0.00000 0.00001 -0.00001 0.00000 -3.14040 D84 0.01181 0.00000 0.00004 -0.00001 0.00003 0.01184 D85 0.00375 0.00000 0.00001 -0.00000 0.00001 0.00375 D86 -3.12723 0.00000 0.00004 -0.00000 0.00003 -3.12720 D87 3.14060 0.00000 -0.00001 0.00001 -0.00000 3.14059 D88 0.00076 -0.00000 -0.00001 0.00000 -0.00000 0.00075 D89 -0.00349 0.00000 -0.00001 0.00000 -0.00001 -0.00349 D90 3.13986 -0.00000 -0.00001 -0.00000 -0.00001 3.13985 D91 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D92 -3.13949 0.00000 0.00001 0.00000 0.00001 -3.13948 D93 3.12970 -0.00000 -0.00003 -0.00000 -0.00003 3.12967 D94 -0.00828 -0.00000 -0.00002 0.00000 -0.00002 -0.00830 D95 -0.00103 0.00000 -0.00001 0.00000 -0.00000 -0.00103 D96 -3.14092 0.00000 -0.00001 0.00001 0.00000 -3.14092 D97 3.13697 0.00000 -0.00001 0.00000 -0.00001 3.13695 D98 -0.00293 0.00000 -0.00001 0.00001 -0.00001 -0.00294 D99 0.00129 -0.00000 0.00001 -0.00000 0.00000 0.00129 D100 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D101 3.14118 -0.00000 0.00001 -0.00001 -0.00000 3.14118 D102 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00178 D103 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D105 -3.13923 -0.00000 0.00001 0.00000 0.00001 -3.13922 D106 0.00059 0.00000 0.00000 0.00000 0.00001 0.00060 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001372 0.000006 NO RMS Displacement 0.000231 0.000004 NO Predicted change in Energy=-3.969600D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181759 5.335893 7.761243 2 9 0 -0.070531 7.398394 1.243244 3 9 0 2.949249 10.139007 4.856598 4 8 0 2.671150 5.908892 5.075671 5 1 0 1.722800 5.730813 5.011304 6 7 0 4.860643 6.193137 1.575034 7 7 0 4.822797 8.210450 2.599624 8 7 0 4.674673 7.214697 3.501361 9 7 0 1.854282 7.716624 8.778057 10 7 0 -0.039526 9.149999 15.995907 11 6 0 4.933721 7.546047 1.464120 12 6 0 4.688575 6.023976 2.873283 13 6 0 4.380983 7.503716 4.879907 14 6 0 2.871727 7.302366 5.168679 15 6 0 2.036687 8.086489 4.108377 16 6 0 1.298782 7.380016 3.155348 17 6 0 0.635096 8.089788 2.163432 18 6 0 0.638902 9.487398 2.129346 19 6 0 1.403444 10.177837 3.054388 20 6 0 2.100063 9.476327 4.001951 21 6 0 2.507305 7.832865 6.497177 22 6 0 2.169213 7.108069 7.623588 23 6 0 1.770937 5.492948 9.387630 24 6 0 1.639173 6.840136 9.765276 25 6 0 1.281737 7.312725 11.109768 26 6 0 1.202125 6.433714 12.199090 27 6 0 0.861421 6.902114 13.459112 28 6 0 0.596691 8.266372 13.642890 29 6 0 0.676308 9.155335 12.560866 30 6 0 1.017332 8.676431 11.306093 31 6 0 0.245871 8.753572 14.940551 32 1 0 5.080769 8.056532 0.522078 33 1 0 4.571300 5.088609 3.399498 34 1 0 1.273837 6.297028 3.129753 35 1 0 0.002974 9.986723 1.397525 36 1 0 2.506552 8.910646 6.619644 37 1 0 1.628820 4.614681 10.003884 38 1 0 1.414757 5.376898 12.076802 39 1 0 0.802390 6.220276 14.300834 40 1 0 0.470089 10.210088 12.709965 41 1 0 1.081525 9.353594 10.461281 42 1 0 4.671875 8.533934 5.072333 43 1 0 4.946724 6.830847 5.528487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197988 0.000000 3 F 5.665325 5.448520 0.000000 4 O 2.789287 4.941957 4.244903 0.000000 5 H 2.815807 4.493901 4.578240 0.967069 0.000000 6 N 6.795620 5.087161 5.476493 4.138736 4.676297 7 N 6.471512 5.142360 3.510476 4.007189 4.644866 8 N 5.281204 5.258308 3.655865 2.863160 3.632546 9 N 2.609413 7.783289 4.737587 4.200336 4.260183 10 N 9.342976 14.856317 11.575626 11.709145 11.638648 11 C 7.218853 5.011300 4.708554 4.565393 5.117383 12 C 5.536220 5.214896 4.887972 2.988939 3.667819 13 C 4.223522 5.749121 2.999194 2.346341 3.197872 14 C 3.326329 4.906643 2.854809 1.410905 1.953095 15 C 4.574960 3.622545 2.367580 2.465792 2.542245 16 C 5.115892 2.351914 3.637352 2.781230 2.518776 17 C 6.427410 1.350068 4.099725 4.169288 3.854639 18 C 7.164751 2.377480 3.633208 5.061281 4.857205 19 C 6.797402 3.630173 2.374654 4.890456 4.869038 20 C 5.593044 4.079186 1.375021 3.769033 3.897434 21 C 2.817573 5.868375 2.864455 2.397748 2.691076 22 C 1.777559 6.768274 4.177472 2.860392 2.986661 23 C 1.684808 8.564623 6.595797 4.424521 4.383050 24 C 2.563845 8.709752 6.057554 4.891276 4.882401 25 C 3.991306 9.959130 7.061912 6.349136 6.315713 26 C 4.675402 11.071623 8.407962 7.292227 7.240818 27 C 6.054920 12.261414 9.425484 8.633869 8.572012 28 C 6.759728 12.447883 9.286561 9.124600 9.066501 29 C 6.315925 11.477508 8.092565 8.399221 8.355739 30 C 5.008098 10.201851 6.889660 7.015164 6.985607 31 C 8.183561 13.767820 10.531562 10.549409 10.483718 32 H 8.259033 5.243007 5.260052 5.581561 6.069437 33 H 4.979545 5.615259 5.500974 2.663267 3.335310 34 H 4.816513 2.565005 4.533189 2.426877 2.015540 35 H 8.177667 2.593965 4.546308 6.105459 5.842086 36 H 3.766643 6.150930 2.193896 3.379566 3.648610 37 H 2.419779 9.348031 7.665264 5.200838 5.116683 38 H 4.383381 11.120185 8.784286 7.132837 7.081060 39 H 6.741739 13.139658 10.447920 9.417688 9.347839 40 H 7.153841 11.818781 8.235693 9.034787 8.994585 41 H 4.964136 9.493274 5.959676 6.587691 6.575563 42 H 4.863988 6.200144 2.364369 3.300569 4.069183 43 H 3.855531 6.622558 3.922406 2.496654 3.445466 6 7 8 9 10 6 N 0.000000 7 N 2.262912 0.000000 8 N 2.188357 1.351516 0.000000 9 N 7.952531 6.872334 6.004169 0.000000 10 N 15.515033 14.282343 13.493804 7.598581 0.000000 11 C 1.359415 1.320268 2.080205 7.937614 15.442755 12 C 1.320482 2.207617 1.346288 6.764955 14.294412 13 C 3.587460 2.427830 1.438810 4.650282 12.075455 14 C 4.254463 3.351318 2.457285 3.772852 11.363011 15 C 4.239968 3.170822 2.843846 4.687854 12.114251 16 C 4.073442 3.662941 3.397602 5.660100 13.030880 17 C 4.668912 4.212085 4.344424 6.736388 13.889439 18 C 5.383541 4.399629 4.830636 6.986998 13.887246 19 C 5.478919 3.971070 4.436319 6.246695 13.062217 20 C 4.928495 3.313947 3.463261 5.095895 12.187670 21 C 5.696876 4.549174 3.748936 2.375366 9.922049 22 C 6.683255 5.787656 4.825086 1.342505 8.896276 23 C 8.430493 7.923112 6.785593 2.307220 7.766667 24 C 8.824768 7.959886 6.970738 1.337574 6.853777 25 C 10.245642 9.261078 8.331235 2.434711 5.384763 26 C 11.238914 10.412291 9.397820 3.711420 4.830706 27 C 12.558970 11.633259 10.667493 4.854017 3.507138 28 C 12.965829 11.824416 10.981191 5.054736 2.592732 29 C 12.123191 10.831090 10.090967 4.215111 3.508839 30 C 10.753199 9.513217 8.742233 2.830668 4.830691 31 C 14.369725 13.173523 12.362746 6.452797 1.162919 32 H 2.151607 2.099152 3.122455 8.870565 16.335619 33 H 2.152294 3.232483 2.131036 6.574005 14.015138 34 H 3.910642 4.066613 3.542019 5.852820 13.243952 35 H 6.166016 5.275499 5.825378 7.940588 14.622403 36 H 6.194730 4.692102 4.159408 2.551449 9.718751 37 H 9.164154 8.829163 7.636761 3.342984 7.697845 38 H 11.082757 10.462344 9.356428 4.068073 5.631218 39 H 13.357250 12.531671 11.515731 5.817783 3.487890 40 H 12.625352 11.187654 10.556953 4.857288 3.490116 41 H 10.160493 8.781204 8.119488 2.471856 5.650689 42 H 4.212607 2.498341 2.051425 4.726438 11.912233 43 H 4.005480 3.239892 2.081007 4.572472 11.824045 11 12 13 14 15 11 C 0.000000 12 C 2.088669 0.000000 13 C 3.460479 2.512126 0.000000 14 C 4.246759 3.194379 1.549770 0.000000 15 C 3.959417 3.579375 2.535864 1.560891 0.000000 16 C 4.012556 3.661844 3.534030 2.556107 1.397094 17 C 4.388948 4.604580 4.664160 3.828062 2.397349 18 C 4.759920 5.380389 5.050124 4.358602 2.798734 19 C 4.681681 5.299004 4.398771 3.859328 2.426031 20 C 4.265699 4.460158 3.140796 2.585116 1.395347 21 C 5.594767 4.600285 2.496912 1.476191 2.447891 22 C 6.765602 5.485238 3.546301 2.560831 3.651243 23 C 8.774990 7.157606 5.583467 4.720730 5.887920 24 C 8.958881 7.580536 5.641338 4.781376 5.806197 25 C 10.316489 9.005947 6.960817 6.150180 7.084358 26 C 11.419356 9.964632 8.051118 7.277968 8.299868 27 C 12.683774 11.290616 9.292578 8.540072 9.498434 28 C 12.948017 11.736962 9.575614 8.827080 9.644318 29 C 11.993880 10.943169 8.686173 7.930812 8.627725 30 C 10.652713 9.572137 7.347467 6.557033 7.293437 31 C 14.319507 13.145618 10.948875 10.222065 10.999456 32 H 1.081508 3.132613 4.448143 5.199954 4.704133 33 H 3.148975 1.079615 2.839114 3.304432 3.989242 34 H 4.210598 3.435225 3.764770 2.778700 2.177571 35 H 5.502145 6.311583 6.120398 5.445835 3.885305 36 H 5.859412 5.208580 2.918840 2.196637 2.684486 37 H 9.614721 7.886297 6.494311 5.669893 6.853964 38 H 11.389352 9.789859 8.069520 7.317948 8.439460 39 H 13.550158 12.071863 10.159105 9.425992 10.435153 40 H 12.389114 11.492582 9.161296 8.431708 8.997289 41 H 9.952666 9.037415 6.742419 5.951807 6.548075 42 H 3.750158 3.337063 1.087656 2.183249 2.841414 43 H 4.126834 2.787075 1.092461 2.158103 3.472991 16 17 18 19 20 16 C 0.000000 17 C 1.388580 0.000000 18 C 2.434991 1.398030 0.000000 19 C 2.801598 2.396687 1.384534 0.000000 20 C 2.398606 2.729244 2.375240 1.369405 0.000000 21 C 3.582376 4.727845 5.030542 4.309315 3.015454 22 C 4.560347 5.755918 6.179785 5.557649 4.327780 23 C 6.528805 7.760333 8.361807 7.886266 6.706801 24 C 6.640669 7.769031 8.143461 7.498789 6.354356 25 C 7.954722 9.003271 9.262311 8.550603 7.474750 26 C 9.093630 10.187176 10.537645 9.883550 8.789589 27 C 10.324109 11.360202 11.623115 10.921650 9.879206 28 C 10.548321 11.480880 11.578185 10.789852 9.832183 29 C 9.591819 10.451972 10.436870 9.588918 8.682461 30 C 8.257998 9.169433 9.220279 8.396066 7.427154 31 C 11.911603 12.800269 12.838222 12.027027 11.118155 32 H 4.657812 4.739109 4.935673 4.943202 4.796868 33 H 4.002440 5.101827 6.035428 6.004553 5.071689 34 H 1.083577 2.134422 3.403295 3.883704 3.398723 35 H 3.400586 2.141157 1.090547 2.177852 3.382503 36 H 3.975283 4.902446 4.897298 3.941277 2.708790 37 H 7.393135 8.633456 9.312983 8.904774 7.738274 38 H 9.144302 10.307403 10.791202 10.220229 9.081750 39 H 11.216650 12.281677 12.603409 11.937592 10.879008 40 H 9.999336 10.758822 10.606614 9.700636 8.889585 41 H 7.570922 8.405404 8.344756 7.459562 6.540293 42 H 4.047729 4.995453 5.082827 4.178176 2.940754 43 H 4.386440 5.612367 6.096618 5.466109 4.175207 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791065 2.424683 0.000000 24 C 3.524151 2.222512 1.405309 0.000000 25 C 4.800892 3.603186 2.552775 1.469271 0.000000 26 C 6.014394 4.724959 3.018757 2.505921 1.402007 27 C 7.214138 5.983819 4.403400 3.775336 2.421712 28 C 7.409426 6.328229 5.213249 4.261080 2.792031 29 C 6.470688 5.549484 4.967969 3.755340 2.422280 30 C 5.104635 4.165025 3.792490 2.476445 1.402907 31 C 8.789332 7.742408 6.617584 5.690870 4.221844 32 H 6.509573 7.733574 9.804334 9.937852 11.273201 33 H 4.624568 5.262240 6.622933 7.224150 8.672725 34 H 3.901254 4.653389 6.328877 6.667728 8.044397 35 H 6.075955 7.193268 9.336032 9.088312 10.154465 36 H 1.084716 2.090690 4.459096 3.864500 4.920847 37 H 4.839984 3.489244 1.082275 2.238234 2.936475 38 H 6.193356 4.837073 2.715138 2.744919 2.168012 39 H 8.148880 6.873281 5.060302 4.653570 3.406776 40 H 6.957023 6.195222 5.914517 4.625421 3.407949 41 H 4.478794 3.778618 4.066030 2.666995 2.150759 42 H 2.684593 3.847767 6.023689 5.838660 7.031003 43 H 2.809478 3.490110 5.173837 5.374976 6.694403 26 27 28 29 30 26 C 0.000000 27 C 1.386771 0.000000 28 C 2.410340 1.401804 0.000000 29 C 2.795458 2.432719 1.402630 0.000000 30 C 2.421027 2.794280 2.409504 1.385678 0.000000 31 C 3.716419 2.449788 1.429813 2.451447 3.716234 32 H 12.410883 13.656589 13.867468 12.866198 11.540830 33 H 9.518060 10.874182 11.437777 10.753598 9.381758 34 H 9.070650 10.355282 10.717410 9.872833 8.519382 35 H 11.433969 12.479329 12.379865 11.214489 10.046169 36 H 6.242351 7.315667 7.306753 6.221558 4.922950 37 H 2.882686 4.214244 5.257613 5.297450 4.308999 38 H 1.084908 2.131489 3.386874 3.880233 3.411576 39 H 2.150039 1.084842 2.159099 3.414375 3.879094 40 H 3.880447 3.414243 2.159724 1.085016 2.149985 41 H 3.400033 3.878813 3.397020 2.147501 1.084609 42 H 8.200046 9.355237 9.493848 8.510512 7.227430 43 H 7.660071 8.921300 9.318104 8.549506 7.226827 31 32 33 34 35 31 C 0.000000 32 H 15.223484 0.000000 33 H 12.858351 4.165054 0.000000 34 H 12.107282 4.938477 3.522258 0.000000 35 H 13.601222 5.502367 6.990638 4.269608 0.000000 36 H 8.623970 6.673560 5.407447 4.530995 5.890362 37 H 6.588903 10.661470 7.245737 7.085900 10.274806 38 H 4.579223 12.414979 9.238099 8.995342 11.717106 39 H 2.671430 14.544087 11.589843 11.181287 13.465533 40 H 2.673431 13.207601 11.390094 10.379715 11.324283 41 H 4.595890 10.791852 8.957533 7.945494 9.149634 42 H 10.817555 4.593465 3.831287 4.508217 6.116653 43 H 10.694945 5.156006 2.776496 4.419161 7.173916 36 37 38 39 40 36 H 0.000000 37 H 5.538846 0.000000 38 H 6.592417 2.218960 0.000000 39 H 8.315223 4.660976 2.456134 0.000000 40 H 6.551926 6.322508 4.965180 4.308119 0.000000 41 H 4.121297 4.792290 4.305236 4.963644 2.482743 42 H 2.687881 6.995780 8.344955 10.270889 8.876819 43 H 3.386832 5.995754 7.580844 9.721233 9.112253 41 42 43 41 H 0.000000 42 H 6.527114 0.000000 43 H 6.755478 1.784412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399309 0.0577966 0.0549704 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2239324324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1791623778 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= -0.000333 0.000188 -0.000103 Rot= 1.000000 -0.000003 0.000001 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3187 1120. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3237 376. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 6 cycles NFock= 6 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 -0.000000604 -0.000001205 -0.000002020 2 9 -0.000000694 0.000000730 -0.000000321 3 9 0.000001557 0.000003747 0.000004566 4 8 -0.000002446 0.000000408 -0.000001435 5 1 0.000001579 0.000000010 -0.000000263 6 7 -0.000002289 -0.000000631 0.000002663 7 7 -0.000000698 0.000001101 0.000000411 8 7 -0.000002110 0.000001558 0.000000756 9 7 -0.000001032 0.000000364 0.000000836 10 7 -0.000000195 -0.000000569 0.000001301 11 6 0.000001234 0.000000204 0.000000544 12 6 0.000001312 -0.000001208 -0.000003470 13 6 0.000001784 0.000001106 -0.000002187 14 6 0.000002809 -0.000003321 0.000001111 15 6 -0.000001182 0.000005464 -0.000000625 16 6 -0.000001632 -0.000001029 -0.000000223 17 6 0.000001132 -0.000002133 0.000001425 18 6 -0.000001673 0.000004691 0.000000976 19 6 0.000001839 -0.000000065 0.000002143 20 6 -0.000001534 -0.000004501 -0.000007136 21 6 -0.000000695 0.000002701 0.000001830 22 6 0.000000781 -0.000000801 -0.000000446 23 6 0.000000129 -0.000000061 0.000002530 24 6 0.000000762 0.000000199 -0.000003792 25 6 -0.000000095 -0.000001819 0.000001203 26 6 0.000000105 -0.000000649 0.000000360 27 6 0.000000420 -0.000002219 -0.000000188 28 6 -0.000000769 0.000000616 0.000002137 29 6 0.000000662 -0.000000409 -0.000001029 30 6 -0.000000043 0.000001146 0.000001233 31 6 0.000001989 -0.000001852 -0.000002386 32 1 -0.000000302 0.000000770 0.000000494 33 1 -0.000000386 0.000000395 -0.000000563 34 1 0.000000380 0.000000793 0.000000624 35 1 0.000000905 0.000000356 0.000000097 36 1 0.000000151 -0.000000524 -0.000000149 37 1 -0.000000284 -0.000000255 -0.000000600 38 1 -0.000000225 -0.000000197 -0.000000092 39 1 0.000000086 -0.000000611 -0.000000405 40 1 0.000000468 -0.000000719 0.000000284 41 1 0.000000285 -0.000000628 0.000000254 42 1 -0.000000244 -0.000000779 -0.000000299 43 1 -0.000001234 -0.000000175 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007136 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005211 RMS 0.000000833 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.30D-09 DEPred=-3.97D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.52D-04 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00298 0.00539 0.00685 0.01146 Eigenvalues --- 0.01301 0.01444 0.01543 0.01572 0.01794 Eigenvalues --- 0.01822 0.01847 0.01940 0.02016 0.02062 Eigenvalues --- 0.02066 0.02122 0.02124 0.02127 0.02165 Eigenvalues --- 0.02166 0.02186 0.02195 0.02200 0.02249 Eigenvalues --- 0.02284 0.02333 0.02391 0.02445 0.02492 Eigenvalues --- 0.02531 0.03570 0.04518 0.05236 0.05459 Eigenvalues --- 0.05601 0.06436 0.06544 0.07123 0.07344 Eigenvalues --- 0.08005 0.08434 0.09198 0.12101 0.12893 Eigenvalues --- 0.15446 0.15816 0.15845 0.15879 0.15978 Eigenvalues --- 0.16001 0.16005 0.16008 0.16025 0.16099 Eigenvalues --- 0.16148 0.16542 0.19338 0.20928 0.22047 Eigenvalues --- 0.22931 0.23087 0.23206 0.23690 0.23921 Eigenvalues --- 0.24020 0.24310 0.24731 0.24879 0.25012 Eigenvalues --- 0.25107 0.25350 0.25682 0.25896 0.26172 Eigenvalues --- 0.27157 0.29261 0.32953 0.33798 0.34048 Eigenvalues --- 0.34419 0.34907 0.34997 0.35247 0.35290 Eigenvalues --- 0.35311 0.35386 0.35424 0.35561 0.35730 Eigenvalues --- 0.35901 0.36019 0.36367 0.37956 0.40418 Eigenvalues --- 0.40716 0.41130 0.41522 0.41685 0.42345 Eigenvalues --- 0.43642 0.44393 0.44667 0.45357 0.45881 Eigenvalues --- 0.46431 0.46552 0.46767 0.47564 0.48513 Eigenvalues --- 0.48931 0.51440 0.51951 0.52260 0.53645 Eigenvalues --- 0.54077 0.54536 0.54914 0.56473 0.58022 Eigenvalues --- 0.59953 0.65774 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.23107309D-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: 0.70910 0.29090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010321 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 3.35910 0.00000 0.00001 -0.00001 -0.00000 3.35910 R2 3.18383 0.00000 -0.00001 0.00001 0.00001 3.18383 R3 2.55126 0.00000 -0.00000 0.00000 0.00000 2.55126 R4 2.59841 0.00001 0.00000 0.00001 0.00001 2.59842 R5 1.82750 -0.00000 -0.00000 0.00000 -0.00000 1.82749 R6 2.66622 0.00000 0.00001 -0.00002 -0.00001 2.66622 R7 2.56892 0.00000 0.00000 -0.00000 0.00000 2.56892 R8 2.49535 -0.00000 0.00000 -0.00001 -0.00001 2.49534 R9 2.55399 -0.00000 0.00000 -0.00000 -0.00000 2.55399 R10 2.49494 -0.00000 -0.00000 0.00000 -0.00000 2.49494 R11 2.54412 0.00000 -0.00000 0.00001 0.00000 2.54412 R12 2.71896 -0.00000 0.00000 -0.00001 -0.00001 2.71895 R13 2.53697 0.00000 -0.00000 0.00000 -0.00000 2.53697 R14 2.52765 -0.00000 0.00000 -0.00001 -0.00000 2.52765 R15 2.19760 0.00000 0.00000 -0.00000 0.00000 2.19760 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92864 -0.00000 -0.00000 -0.00000 -0.00000 2.92864 R19 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R20 2.06445 -0.00000 -0.00000 -0.00000 -0.00000 2.06445 R21 2.94966 0.00000 -0.00002 0.00003 0.00001 2.94967 R22 2.78960 0.00000 -0.00000 0.00001 0.00000 2.78960 R23 2.64013 -0.00000 -0.00000 0.00001 0.00000 2.64013 R24 2.63682 -0.00000 0.00001 -0.00001 -0.00001 2.63682 R25 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62403 R26 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R27 2.64189 0.00000 0.00000 0.00000 0.00001 2.64190 R28 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R29 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R30 2.58780 -0.00000 -0.00000 0.00000 -0.00000 2.58780 R31 2.61059 -0.00000 -0.00000 0.00000 -0.00000 2.61059 R32 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R33 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R34 2.04520 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R35 2.77652 0.00000 -0.00000 0.00001 0.00000 2.77652 R36 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R37 2.65111 0.00000 -0.00000 0.00000 0.00000 2.65111 R38 2.62062 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R39 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R42 2.65059 0.00000 0.00000 0.00000 0.00000 2.65059 R43 2.70195 -0.00000 0.00000 -0.00000 -0.00000 2.70195 R44 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R45 2.05038 -0.00000 -0.00000 0.00000 0.00000 2.05038 R46 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 A1 1.55089 -0.00000 -0.00000 -0.00000 -0.00000 1.55089 A2 1.90251 0.00000 -0.00000 0.00001 0.00001 1.90252 A3 1.78719 0.00000 -0.00000 0.00000 -0.00000 1.78719 A4 1.78470 -0.00000 -0.00000 -0.00000 -0.00001 1.78469 A5 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A6 2.11021 -0.00000 0.00000 -0.00000 -0.00000 2.11021 A7 2.24818 0.00000 -0.00000 0.00000 0.00000 2.24818 A8 1.95560 -0.00000 0.00000 -0.00000 -0.00000 1.95560 A9 2.01102 0.00000 0.00000 0.00000 0.00000 2.01102 A10 2.15092 0.00000 -0.00000 0.00000 0.00000 2.15093 A11 2.12121 -0.00000 0.00000 -0.00001 -0.00001 2.12120 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 2.21974 0.00000 0.00001 -0.00001 -0.00000 2.21974 A14 2.13858 0.00000 -0.00001 0.00001 0.00000 2.13858 A15 1.92966 -0.00000 -0.00000 -0.00001 -0.00001 1.92965 A16 1.88093 0.00000 -0.00001 0.00001 0.00001 1.88093 A17 1.91707 0.00000 0.00000 -0.00000 0.00000 1.91707 A18 1.92896 0.00000 0.00001 -0.00000 0.00000 1.92896 A19 1.88986 -0.00000 0.00000 -0.00001 -0.00001 1.88985 A20 1.91756 0.00000 -0.00000 0.00001 0.00001 1.91757 A21 1.82811 -0.00000 -0.00000 0.00000 -0.00000 1.82810 A22 1.95554 -0.00000 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0.00001 0.00000 0.00001 -0.00830 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 -3.14092 0.00000 -0.00000 0.00001 0.00000 -3.14092 D97 3.13695 0.00000 0.00000 0.00000 0.00001 3.13696 D98 -0.00294 0.00000 0.00000 0.00001 0.00001 -0.00293 D99 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D100 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D101 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D102 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D103 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D104 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D105 -3.13922 0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D106 0.00060 -0.00000 -0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000617 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-5.185196D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181835 5.335906 7.761240 2 9 0 -0.070628 7.398315 1.243361 3 9 0 2.949234 10.139038 4.856576 4 8 0 2.671234 5.908909 5.075674 5 1 0 1.722888 5.730798 5.011340 6 7 0 4.860635 6.193140 1.575030 7 7 0 4.822757 8.210476 2.599582 8 7 0 4.674677 7.214734 3.501337 9 7 0 1.854291 7.716631 8.778052 10 7 0 -0.039579 9.149989 15.995886 11 6 0 4.933678 7.546050 1.464090 12 6 0 4.688603 6.023999 2.873283 13 6 0 4.381019 7.503772 4.879881 14 6 0 2.871776 7.302385 5.168686 15 6 0 2.036694 8.086491 4.108396 16 6 0 1.298750 7.379985 3.155420 17 6 0 0.635037 8.089731 2.163504 18 6 0 0.638852 9.487343 2.129370 19 6 0 1.403429 10.177808 3.054363 20 6 0 2.100072 9.476322 4.001925 21 6 0 2.507352 7.832886 6.497184 22 6 0 2.169256 7.108083 7.623589 23 6 0 1.770995 5.492953 9.387628 24 6 0 1.639191 6.840139 9.765267 25 6 0 1.281732 7.312719 11.109758 26 6 0 1.201947 6.433681 12.199046 27 6 0 0.861232 6.902079 13.459065 28 6 0 0.596663 8.266365 13.642876 29 6 0 0.676450 9.155355 12.560886 30 6 0 1.017482 8.676452 11.306116 31 6 0 0.245837 8.753564 14.940535 32 1 0 5.080692 8.056524 0.522038 33 1 0 4.571363 5.088637 3.399516 34 1 0 1.273811 6.296998 3.129858 35 1 0 0.002918 9.986646 1.397540 36 1 0 2.506584 8.910667 6.619646 37 1 0 1.628905 4.614682 10.003881 38 1 0 1.414440 5.376841 12.076734 39 1 0 0.802063 6.220219 14.300758 40 1 0 0.470354 10.210128 12.710009 41 1 0 1.081806 9.353635 10.461331 42 1 0 4.671887 8.534001 5.072284 43 1 0 4.946785 6.830924 5.528460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197908 0.000000 3 F 5.665338 5.448528 0.000000 4 O 2.789285 4.941939 4.244912 0.000000 5 H 2.815764 4.493882 4.578259 0.967069 0.000000 6 N 6.795588 5.087220 5.476505 4.138692 4.676263 7 N 6.471502 5.142389 3.510479 4.007155 4.644843 8 N 5.281196 5.258335 3.655870 2.863128 3.632524 9 N 2.609414 7.783201 4.737608 4.200340 4.260155 10 N 9.342981 14.856188 11.575640 11.709148 11.638617 11 C 7.218828 5.011350 4.708563 4.565350 5.117352 12 C 5.536198 5.214948 4.887986 2.988905 3.667795 13 C 4.223539 5.749136 2.999196 2.346335 3.197871 14 C 3.326319 4.906641 2.854823 1.410902 1.953096 15 C 4.574938 3.622543 2.367584 2.465792 2.542257 16 C 5.115827 2.351915 3.637363 2.781214 2.518759 17 C 6.427347 1.350068 4.099732 4.169271 3.854627 18 C 7.164718 2.377480 3.633212 5.061272 4.857212 19 C 6.797398 3.630173 2.374656 4.890453 4.869056 20 C 5.593048 4.079182 1.375027 3.769031 3.897452 21 C 2.817571 5.868347 2.864470 2.397757 2.691076 22 C 1.777559 6.768208 4.177489 2.860397 2.986638 23 C 1.684811 8.564524 6.595815 4.424522 4.383011 24 C 2.563845 8.709646 6.057573 4.891276 4.882363 25 C 3.991309 9.959016 7.061934 6.349139 6.315679 26 C 4.675405 11.071451 8.408005 7.292230 7.240756 27 C 6.054923 12.261241 9.425522 8.633871 8.571955 28 C 6.759734 12.447762 9.286579 9.124604 9.066471 29 C 6.315930 11.477443 8.092563 8.399225 8.355733 30 C 5.008104 10.201797 6.889658 7.015169 6.985606 31 C 8.183565 13.767695 10.531577 10.549412 10.483688 32 H 8.259006 5.243057 5.260057 5.581518 6.069405 33 H 4.979521 5.615310 5.500989 2.663239 3.335290 34 H 4.816421 2.565013 4.533197 2.426850 2.015496 35 H 8.177637 2.593962 4.546310 6.105450 5.842096 36 H 3.766645 6.150908 2.193912 3.379572 3.648615 37 H 2.419780 9.347927 7.665281 5.200836 5.116641 38 H 4.383384 11.119972 8.784350 7.132845 7.080977 39 H 6.741741 13.139449 10.447969 9.417690 9.347767 40 H 7.153847 11.818756 8.235673 9.034790 8.994596 41 H 4.964141 9.493280 5.959649 6.587695 6.575587 42 H 4.864016 6.200152 2.364362 3.300565 4.069183 43 H 3.855559 6.622571 3.922404 2.496650 3.445461 6 7 8 9 10 6 N 0.000000 7 N 2.262915 0.000000 8 N 2.188354 1.351515 0.000000 9 N 7.952524 6.872347 6.004182 0.000000 10 N 15.515029 14.282365 13.493820 7.598578 0.000000 11 C 1.359415 1.320268 2.080199 7.937617 15.442765 12 C 1.320479 2.207622 1.346290 6.764955 14.294413 13 C 3.587454 2.427823 1.438806 4.650311 12.075483 14 C 4.254449 3.351305 2.457272 3.772850 11.363006 15 C 4.239971 3.170810 2.843842 4.687831 12.114222 16 C 4.073482 3.662963 3.397625 5.660031 13.030795 17 C 4.668944 4.212095 4.344435 6.736321 13.889350 18 C 5.383541 4.399608 4.830624 6.986965 13.887201 19 C 5.478894 3.971023 4.436289 6.246702 13.062224 20 C 4.928468 3.313901 3.463230 5.095911 12.187687 21 C 5.696868 4.549173 3.748934 2.375366 9.922044 22 C 6.683240 5.787658 4.825088 1.342504 8.896274 23 C 8.430469 7.923115 6.785596 2.307220 7.766670 24 C 8.824754 7.959897 6.970747 1.337573 6.853779 25 C 10.245635 9.261097 8.331251 2.434712 5.384763 26 C 11.238931 10.412347 9.397874 3.711430 4.830704 27 C 12.558984 11.633312 10.667542 4.854023 3.507138 28 C 12.965825 11.824438 10.981209 5.054736 2.592730 29 C 12.123166 10.831077 10.090949 4.215100 3.508839 30 C 10.753171 9.513201 8.742212 2.830656 4.830689 31 C 14.369719 13.173544 12.362761 6.452794 1.162919 32 H 2.151608 2.099148 3.122448 8.870567 16.335630 33 H 2.152290 3.232487 2.131040 6.574000 14.015131 34 H 3.910700 4.066646 3.542051 5.852727 13.243838 35 H 6.166004 5.275465 5.825358 7.940561 14.622364 36 H 6.194727 4.692103 4.159407 2.551455 9.718750 37 H 9.164122 8.829160 7.636758 3.342985 7.697855 38 H 11.082797 10.462434 9.356518 4.068095 5.631214 39 H 13.357278 12.531744 11.515802 5.817793 3.487889 40 H 12.625312 11.187616 10.556911 4.857273 3.490117 41 H 10.160444 8.781152 8.119430 2.471830 5.650688 42 H 4.212604 2.498336 2.051425 4.726484 11.912281 43 H 4.005470 3.239888 2.081004 4.572509 11.824081 11 12 13 14 15 11 C 0.000000 12 C 2.088667 0.000000 13 C 3.460469 2.512125 0.000000 14 C 4.246745 3.194371 1.549767 0.000000 15 C 3.959412 3.579386 2.535865 1.560897 0.000000 16 C 4.012590 3.661886 3.534045 2.556105 1.397095 17 C 4.388974 4.604611 4.664165 3.828059 2.397344 18 C 4.759910 5.380395 5.050116 4.358605 2.798730 19 C 4.681643 5.298990 4.398753 3.859335 2.426029 20 C 4.265662 4.460141 3.140776 2.585123 1.395343 21 C 5.594762 4.600281 2.496920 1.476193 2.447886 22 C 6.765595 5.485231 3.546322 2.560828 3.651225 23 C 8.774977 7.157593 5.583493 4.720724 5.887897 24 C 8.958878 7.580530 5.641367 4.781370 5.806169 25 C 10.316494 9.005947 6.960851 6.150178 7.084332 26 C 11.419390 9.964661 8.051197 7.277977 8.299832 27 C 12.683806 11.290641 9.292649 8.540077 9.498397 28 C 12.948026 11.736964 9.575645 8.827078 9.644292 29 C 11.993862 10.943145 8.686161 7.930800 8.627707 30 C 10.652693 9.572111 7.347452 6.557021 7.293424 31 C 14.319515 13.145617 10.948902 10.222060 10.999427 32 H 1.081508 3.132610 4.448131 5.199939 4.704124 33 H 3.148972 1.079615 2.839118 3.304427 3.989259 34 H 4.210646 3.435282 3.764787 2.778689 2.177571 35 H 5.502121 6.311580 6.120386 5.445838 3.885302 36 H 5.859413 5.208579 2.918842 2.196639 2.684481 37 H 9.614701 7.886276 6.494332 5.669884 6.853940 38 H 11.389413 9.789917 8.069642 7.317970 8.439421 39 H 13.550207 12.071904 10.159200 9.426003 10.435110 40 H 12.389079 11.492541 9.161254 8.431688 8.997278 41 H 9.952619 9.037363 6.742357 5.951783 6.548072 42 H 3.750152 3.337064 1.087655 2.183247 2.841405 43 H 4.126824 2.787068 1.092461 2.158095 3.472990 16 17 18 19 20 16 C 0.000000 17 C 1.388579 0.000000 18 C 2.434995 1.398033 0.000000 19 C 2.801604 2.396690 1.384533 0.000000 20 C 2.398607 2.729240 2.375236 1.369404 0.000000 21 C 3.582350 4.727823 5.030539 4.309330 3.015473 22 C 4.560291 5.755866 6.179762 5.557655 4.327794 23 C 6.528731 7.760259 8.361770 7.886267 6.706811 24 C 6.640588 7.768951 8.143420 7.498790 6.354368 25 C 7.954641 9.003189 9.262270 8.550610 7.474767 26 C 9.093517 10.187050 10.537567 9.883537 8.789602 27 C 10.323997 11.360077 11.623038 10.921638 9.879218 28 C 10.548239 11.480795 11.578143 10.789860 9.832201 29 C 9.591767 10.451929 10.436865 9.588946 8.682485 30 C 8.257953 9.169398 9.220281 8.396097 7.427180 31 C 11.911519 12.800182 12.838179 12.027035 11.118173 32 H 4.657842 4.739131 4.935656 4.943155 4.796825 33 H 4.002482 5.101859 6.035440 6.004549 5.071682 34 H 1.083576 2.134424 3.403300 3.883709 3.398722 35 H 3.400589 2.141159 1.090546 2.177852 3.382500 36 H 3.975263 4.902430 4.897301 3.941299 2.708816 37 H 7.393059 8.633380 9.312945 8.904775 7.738283 38 H 9.144169 10.307249 10.791099 10.220205 9.081761 39 H 11.216520 12.281526 12.603310 11.937569 10.879016 40 H 9.999307 10.758809 10.606636 9.700679 8.889612 41 H 7.570911 8.405414 8.344798 7.459616 6.540325 42 H 4.047737 4.995451 5.082811 4.178148 2.940725 43 H 4.386450 5.612370 6.096610 5.466092 4.175190 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791065 2.424683 0.000000 24 C 3.524148 2.222509 1.405309 0.000000 25 C 4.800891 3.603186 2.552775 1.469274 0.000000 26 C 6.014407 4.724967 3.018752 2.505927 1.402007 27 C 7.214145 5.983823 4.403397 3.775341 2.421712 28 C 7.409423 6.328229 5.213253 4.261084 2.792033 29 C 6.470673 5.549477 4.967976 3.755341 2.422281 30 C 5.104620 4.165018 3.792499 2.476446 1.402908 31 C 8.789327 7.742405 6.617588 5.690872 4.221844 32 H 6.509567 7.733565 9.804319 9.937847 11.273205 33 H 4.624564 5.262231 6.622916 7.224139 8.672718 34 H 3.901213 4.653311 6.328773 6.667620 8.044287 35 H 6.075956 7.193250 9.335999 9.088276 10.154429 36 H 1.084716 2.090694 4.459101 3.864504 4.920854 37 H 4.839983 3.489243 1.082274 2.238236 2.936478 38 H 6.193383 4.837091 2.715126 2.744929 2.168013 39 H 8.148894 6.873289 5.060296 4.653575 3.406776 40 H 6.956999 6.195210 5.914527 4.625421 3.407949 41 H 4.478763 3.778602 4.066041 2.666992 2.150759 42 H 2.684606 3.847799 6.023731 5.838707 7.031057 43 H 2.809482 3.490136 5.173875 5.375016 6.694447 26 27 28 29 30 26 C 0.000000 27 C 1.386769 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795457 2.432719 1.402630 0.000000 30 C 2.421027 2.794280 2.409503 1.385676 0.000000 31 C 3.716418 2.449788 1.429811 2.451447 3.716232 32 H 12.410915 13.656619 13.867478 12.866182 11.540811 33 H 9.518080 10.874197 11.437772 10.753569 9.381728 34 H 9.070503 10.355137 10.717299 9.872758 8.519314 35 H 11.433887 12.479248 12.379829 11.214499 10.046185 36 H 6.242375 7.315686 7.306756 6.221543 4.922935 37 H 2.882673 4.214238 5.257623 5.297467 4.309018 38 H 1.084908 2.131485 3.386873 3.880232 3.411578 39 H 2.150038 1.084842 2.159100 3.414375 3.879093 40 H 3.880446 3.414243 2.159724 1.085016 2.149983 41 H 3.400032 3.878812 3.397021 2.147501 1.084609 42 H 8.200156 9.355338 9.493900 8.510509 7.227422 43 H 7.660179 8.921396 9.318144 8.549489 7.226805 31 32 33 34 35 31 C 0.000000 32 H 15.223493 0.000000 33 H 12.858343 4.165051 0.000000 34 H 12.107169 4.938521 3.522315 0.000000 35 H 13.601184 5.502332 6.990643 4.269614 0.000000 36 H 8.623970 6.673561 5.407445 4.530962 5.890371 37 H 6.588913 10.661447 7.245711 7.085794 10.274772 38 H 4.579219 12.415036 9.238146 8.995169 11.716992 39 H 2.671430 14.544133 11.589874 11.181120 13.465424 40 H 2.673431 13.207569 11.390050 10.379665 11.324328 41 H 4.595889 10.791808 8.957480 7.945464 9.149700 42 H 10.817601 4.593456 3.831291 4.508228 6.116632 43 H 10.694981 5.155995 2.776492 4.419174 7.173904 36 37 38 39 40 36 H 0.000000 37 H 5.538850 0.000000 38 H 6.592459 2.218919 0.000000 39 H 8.315250 4.660962 2.456130 0.000000 40 H 6.551898 6.322531 4.965179 4.308119 0.000000 41 H 4.121257 4.792312 4.305237 4.963643 2.482742 42 H 2.687888 6.995817 8.345115 10.271020 8.876775 43 H 3.386827 5.995786 7.581010 9.721363 9.112196 41 42 43 41 H 0.000000 42 H 6.527044 0.000000 43 H 6.755394 1.784415 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399286 0.0577968 0.0549707 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2256327170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1808626078 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.000135 -0.000073 0.000040 Rot= 1.000000 0.000001 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2006 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2475. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1745 560. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 6 cycles NFock= 6 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 -0.000000115 -0.000001050 0.000000293 2 9 -0.000000668 0.000000562 -0.000000040 3 9 0.000001959 0.000001164 0.000001209 4 8 -0.000001821 -0.000000700 0.000000273 5 1 0.000001083 0.000000295 -0.000000539 6 7 -0.000000549 0.000000683 -0.000000237 7 7 0.000000088 -0.000001542 -0.000000907 8 7 -0.000000266 0.000000226 0.000001834 9 7 0.000000247 0.000000242 0.000000076 10 7 0.000000480 -0.000000646 0.000000976 11 6 0.000000423 0.000001688 -0.000001994 12 6 -0.000000152 0.000000203 -0.000000743 13 6 0.000000126 -0.000000235 -0.000000336 14 6 0.000000232 0.000000793 0.000001112 15 6 -0.000000001 0.000001514 -0.000000197 16 6 0.000000041 0.000001310 -0.000000506 17 6 -0.000000154 -0.000000014 -0.000000306 18 6 0.000000280 0.000001654 0.000000178 19 6 0.000000989 0.000000533 0.000000920 20 6 -0.000003054 -0.000001188 -0.000000353 21 6 -0.000000166 0.000000097 -0.000000290 22 6 -0.000000182 0.000000077 -0.000000437 23 6 -0.000000121 0.000000274 -0.000000244 24 6 -0.000000064 -0.000000659 -0.000000119 25 6 -0.000000034 -0.000000699 0.000000607 26 6 0.000000242 -0.000001001 -0.000000765 27 6 0.000000114 -0.000000881 0.000000698 28 6 0.000000322 -0.000000532 0.000000730 29 6 0.000000264 0.000000058 0.000000048 30 6 0.000000385 -0.000000565 0.000000130 31 6 0.000000354 -0.000001413 -0.000001017 32 1 -0.000000212 0.000000516 -0.000000133 33 1 -0.000000285 0.000000731 -0.000000140 34 1 -0.000000374 0.000000752 0.000000100 35 1 0.000000081 0.000000466 0.000000397 36 1 0.000000169 -0.000000041 -0.000000132 37 1 -0.000000277 -0.000000418 -0.000000414 38 1 -0.000000091 -0.000000208 -0.000000138 39 1 0.000000163 -0.000000686 -0.000000294 40 1 0.000000547 -0.000000729 0.000000341 41 1 0.000000244 -0.000000382 0.000000298 42 1 0.000000134 -0.000000375 -0.000000080 43 1 -0.000000384 0.000000123 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003054 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002132 RMS 0.000000418 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.62D-10 DEPred=-5.19D-10 R= 6.97D-01 Trust test= 6.97D-01 RLast= 3.87D-04 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00325 0.00548 0.00691 0.01140 Eigenvalues --- 0.01298 0.01450 0.01544 0.01564 0.01794 Eigenvalues --- 0.01815 0.01837 0.01889 0.02016 0.02061 Eigenvalues --- 0.02065 0.02121 0.02125 0.02128 0.02165 Eigenvalues --- 0.02166 0.02187 0.02195 0.02200 0.02237 Eigenvalues --- 0.02282 0.02355 0.02400 0.02447 0.02486 Eigenvalues --- 0.02535 0.03936 0.04518 0.05285 0.05479 Eigenvalues --- 0.05645 0.06472 0.06586 0.07075 0.07322 Eigenvalues --- 0.08025 0.08434 0.09172 0.12100 0.12836 Eigenvalues --- 0.15415 0.15621 0.15848 0.15918 0.15974 Eigenvalues --- 0.16001 0.16005 0.16010 0.16016 0.16102 Eigenvalues --- 0.16123 0.16534 0.19129 0.20967 0.22049 Eigenvalues --- 0.22891 0.23067 0.23350 0.23721 0.23940 Eigenvalues --- 0.24023 0.24521 0.24759 0.24802 0.25007 Eigenvalues --- 0.25067 0.25381 0.25808 0.25900 0.26387 Eigenvalues --- 0.26945 0.29555 0.33007 0.33859 0.34393 Eigenvalues --- 0.34715 0.34904 0.35036 0.35268 0.35291 Eigenvalues --- 0.35313 0.35386 0.35422 0.35554 0.35733 Eigenvalues --- 0.35889 0.36135 0.36381 0.37439 0.40069 Eigenvalues --- 0.40926 0.41171 0.41581 0.41682 0.42345 Eigenvalues --- 0.43665 0.44315 0.44665 0.45293 0.45772 Eigenvalues --- 0.46167 0.46462 0.46600 0.46979 0.48476 Eigenvalues --- 0.48890 0.51412 0.52122 0.52281 0.53215 Eigenvalues --- 0.53907 0.54273 0.54892 0.56546 0.58215 Eigenvalues --- 0.60024 0.67457 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.03914774D-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= 3.28324101D-04 Quartic linear search produced a step of -0.21365. Iteration 1 RMS(Cart)= 0.00026043 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 0.00000 0.00000 0.00001 0.00001 3.35910 R2 3.18383 -0.00000 -0.00000 0.00000 0.00000 3.18383 R3 2.55126 0.00000 -0.00000 0.00000 0.00000 2.55126 R4 2.59842 0.00000 -0.00000 0.00001 0.00001 2.59843 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66622 0.00000 0.00000 0.00000 0.00000 2.66622 R7 2.56892 0.00000 -0.00000 0.00000 0.00000 2.56892 R8 2.49534 0.00000 0.00000 -0.00000 -0.00000 2.49534 R9 2.55399 0.00000 0.00000 -0.00000 0.00000 2.55399 R10 2.49494 0.00000 0.00000 -0.00000 0.00000 2.49494 R11 2.54412 -0.00000 -0.00000 0.00000 0.00000 2.54412 R12 2.71895 0.00000 0.00000 -0.00000 0.00000 2.71895 R13 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R14 2.52765 0.00000 0.00000 -0.00000 -0.00000 2.52764 R15 2.19760 0.00000 -0.00000 0.00000 0.00000 2.19760 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92864 0.00000 0.00000 0.00000 0.00000 2.92864 R19 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.94967 0.00000 -0.00000 0.00001 0.00000 2.94967 R22 2.78960 -0.00000 -0.00000 0.00000 0.00000 2.78960 R23 2.64013 0.00000 -0.00000 0.00000 0.00000 2.64013 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63681 R25 2.62403 -0.00000 0.00000 -0.00000 -0.00000 2.62403 R26 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R27 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R28 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R29 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R30 2.58780 -0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.61059 0.00000 0.00000 -0.00000 -0.00000 2.61058 R32 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R33 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R34 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 R35 2.77652 0.00000 -0.00000 -0.00000 -0.00000 2.77652 R36 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R37 2.65111 -0.00000 -0.00000 -0.00000 -0.00000 2.65111 R38 2.62061 0.00000 0.00000 0.00000 0.00000 2.62062 R39 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R40 2.64903 0.00000 -0.00000 0.00000 0.00000 2.64903 R41 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R42 2.65059 0.00000 -0.00000 0.00000 0.00000 2.65059 R43 2.70195 -0.00000 0.00000 -0.00000 -0.00000 2.70195 R44 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R45 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R46 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 A1 1.55089 0.00000 0.00000 -0.00000 -0.00000 1.55089 A2 1.90252 0.00000 -0.00000 0.00000 0.00000 1.90252 A3 1.78719 0.00000 0.00000 0.00000 0.00000 1.78720 A4 1.78469 0.00000 0.00000 0.00000 0.00000 1.78470 A5 1.91690 -0.00000 -0.00000 -0.00000 -0.00000 1.91690 A6 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A7 2.24818 0.00000 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-0.00001 -0.00294 D99 0.00129 0.00000 0.00000 0.00000 0.00001 0.00129 D100 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D101 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D102 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D103 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D105 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D106 0.00060 -0.00000 -0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001594 0.000006 NO RMS Displacement 0.000260 0.000004 NO Predicted change in Energy=-1.174843D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181728 5.335900 7.761231 2 9 0 -0.070633 7.398523 1.243349 3 9 0 2.949399 10.139014 4.856604 4 8 0 2.671121 5.908898 5.075659 5 1 0 1.722765 5.730847 5.011323 6 7 0 4.860561 6.193060 1.575008 7 7 0 4.822829 8.210373 2.599607 8 7 0 4.674657 7.214623 3.501338 9 7 0 1.854298 7.716640 8.778055 10 7 0 -0.039610 9.149960 15.995891 11 6 0 4.933716 7.545967 1.464100 12 6 0 4.688499 6.023901 2.873255 13 6 0 4.381010 7.503653 4.879886 14 6 0 2.871753 7.302362 5.168684 15 6 0 2.036725 8.086534 4.108398 16 6 0 1.298738 7.380086 3.155412 17 6 0 0.635080 8.089884 2.163498 18 6 0 0.638997 9.487497 2.129370 19 6 0 1.403615 10.177903 3.054374 20 6 0 2.100196 9.476361 4.001939 21 6 0 2.507355 7.832874 6.497186 22 6 0 2.169226 7.108080 7.623587 23 6 0 1.770915 5.492960 9.387625 24 6 0 1.639176 6.840150 9.765267 25 6 0 1.281731 7.312730 11.109761 26 6 0 1.202402 6.433759 12.199136 27 6 0 0.861683 6.902148 13.459157 28 6 0 0.596653 8.266357 13.642880 29 6 0 0.675992 9.155281 12.560802 30 6 0 1.017035 8.676388 11.306032 31 6 0 0.245816 8.753545 14.940539 32 1 0 5.080782 8.056452 0.522062 33 1 0 4.571178 5.088538 3.399465 34 1 0 1.273724 6.297101 3.129847 35 1 0 0.003108 9.986847 1.397534 36 1 0 2.506640 8.910654 6.619652 37 1 0 1.628756 4.614696 10.003875 38 1 0 1.415284 5.376989 12.076888 39 1 0 0.802873 6.220344 14.300921 40 1 0 0.469540 10.209994 12.709859 41 1 0 1.081011 9.353517 10.461177 42 1 0 4.671947 8.533858 5.072309 43 1 0 4.946726 6.830755 5.528457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197939 0.000000 3 F 5.665341 5.448532 0.000000 4 O 2.789289 4.941942 4.244915 0.000000 5 H 2.815781 4.493890 4.578265 0.967068 0.000000 6 N 6.795603 5.087221 5.476492 4.138714 4.676287 7 N 6.471505 5.142422 3.510475 4.007177 4.644870 8 N 5.281191 5.258337 3.655862 2.863138 3.632535 9 N 2.609418 7.783210 4.737608 4.200341 4.260158 10 N 9.342966 14.856177 11.575669 11.709142 11.638601 11 C 7.218843 5.011384 4.708555 4.565379 5.117387 12 C 5.536205 5.214932 4.887975 2.988917 3.667805 13 C 4.223523 5.749137 2.999197 2.346336 3.197872 14 C 3.326320 4.906642 2.854824 1.410903 1.953099 15 C 4.574954 3.622544 2.367585 2.465796 2.542264 16 C 5.115851 2.351915 3.637365 2.781218 2.518768 17 C 6.427377 1.350069 4.099735 4.169274 3.854637 18 C 7.164750 2.377482 3.633213 5.061276 4.857224 19 C 6.797423 3.630176 2.374656 4.890456 4.869067 20 C 5.593062 4.079182 1.375031 3.769034 3.897459 21 C 2.817574 5.868346 2.864471 2.397757 2.691076 22 C 1.777561 6.768217 4.177491 2.860397 2.986640 23 C 1.684812 8.564560 6.595817 4.424525 4.383027 24 C 2.563843 8.709668 6.057571 4.891274 4.882369 25 C 3.991304 9.959033 7.061939 6.349137 6.315680 26 C 4.675401 11.071615 8.407954 7.292225 7.240823 27 C 6.054917 12.261385 9.425486 8.633867 8.572007 28 C 6.759721 12.447761 9.286598 9.124598 9.066461 29 C 6.315916 11.477299 8.092637 8.399221 8.355664 30 C 5.008092 10.201644 6.889733 7.015165 6.985529 31 C 8.183551 13.767688 10.531601 10.549406 10.483673 32 H 8.259024 5.243110 5.260049 5.581549 6.069446 33 H 4.979524 5.615272 5.500976 2.663238 3.335282 34 H 4.816441 2.565014 4.533198 2.426851 2.015499 35 H 8.177673 2.593961 4.546313 6.105453 5.842108 36 H 3.766648 6.150895 2.193910 3.379571 3.648610 37 H 2.419786 9.347964 7.665284 5.200846 5.116659 38 H 4.383380 11.120257 8.784241 7.132830 7.081099 39 H 6.741737 13.139684 10.447903 9.417686 9.347857 40 H 7.153832 11.818503 8.235797 9.034788 8.994487 41 H 4.964125 9.492978 5.959791 6.587689 6.575446 42 H 4.863993 6.200160 2.364366 3.300565 4.069185 43 H 3.855527 6.622567 3.922408 2.496643 3.445453 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952534 6.872349 6.004181 0.000000 10 N 15.515050 14.282387 13.493839 7.598582 0.000000 11 C 1.359415 1.320268 2.080201 7.937625 15.442788 12 C 1.320478 2.207620 1.346290 6.764964 14.294434 13 C 3.587456 2.427824 1.438806 4.650308 12.075503 14 C 4.254458 3.351319 2.457275 3.772851 11.363013 15 C 4.239971 3.170829 2.843841 4.687835 12.114228 16 C 4.073487 3.662992 3.397627 5.660038 13.030791 17 C 4.668935 4.212119 4.344430 6.736332 13.889351 18 C 5.383515 4.399615 4.830611 6.986981 13.887219 19 C 5.478866 3.971021 4.436273 6.246715 13.062252 20 C 4.928456 3.313909 3.463222 5.095917 12.187707 21 C 5.696876 4.549181 3.748938 2.375365 9.922053 22 C 6.683251 5.787662 4.825088 1.342506 8.896275 23 C 8.430482 7.923112 6.785589 2.307224 7.766649 24 C 8.824760 7.959890 6.970738 1.337572 6.853774 25 C 10.245643 9.261094 8.331247 2.434713 5.384758 26 C 11.238868 10.412244 9.397766 3.711408 4.830703 27 C 12.558934 11.633227 10.667454 4.854008 3.507136 28 C 12.965839 11.824448 10.981217 5.054738 2.592730 29 C 12.123244 10.831183 10.091054 4.215124 3.508839 30 C 10.753252 9.513310 8.742322 2.830687 4.830688 31 C 14.369737 13.173560 12.362776 6.452797 1.162920 32 H 2.151609 2.099148 3.122450 8.870575 16.335653 33 H 2.152290 3.232484 2.131038 6.574009 14.015151 34 H 3.910723 4.066683 3.542061 5.852727 13.243819 35 H 6.165969 5.275467 5.825340 7.940582 14.622388 36 H 6.194731 4.692109 4.159411 2.551456 9.718772 37 H 9.164147 8.829166 7.636761 3.342986 7.697812 38 H 11.082661 10.462232 9.356306 4.068046 5.631217 39 H 13.357186 12.531601 11.515654 5.817769 3.487886 40 H 12.625440 11.187798 10.557089 4.857309 3.490117 41 H 10.160585 8.781359 8.119638 2.471890 5.650689 42 H 4.212603 2.498332 2.051424 4.726473 11.912305 43 H 4.005475 3.239886 2.081006 4.572504 11.824104 11 12 13 14 15 11 C 0.000000 12 C 2.088667 0.000000 13 C 3.460472 2.512128 0.000000 14 C 4.246760 3.194374 1.549768 0.000000 15 C 3.959429 3.579377 2.535866 1.560898 0.000000 16 C 4.012620 3.661875 3.534046 2.556106 1.397096 17 C 4.388994 4.604589 4.664164 3.828060 2.397344 18 C 4.759908 5.380365 5.050112 4.358606 2.798730 19 C 4.681631 5.298962 4.398748 3.859336 2.426029 20 C 4.265663 4.460125 3.140777 2.585124 1.395342 21 C 5.594774 4.600288 2.496924 1.476193 2.447885 22 C 6.765606 5.485238 3.546316 2.560828 3.651230 23 C 8.774987 7.157598 5.583475 4.720725 5.887913 24 C 8.958881 7.580532 5.641351 4.781366 5.806177 25 C 10.316500 9.005953 6.960843 6.150177 7.084340 26 C 11.419313 9.964584 8.051065 7.277944 8.299868 27 C 12.683744 11.290579 9.292544 8.540053 9.498431 28 C 12.948040 11.736977 9.575653 8.827081 9.644298 29 C 11.993953 10.943232 8.686283 7.930832 8.627685 30 C 10.652786 9.572203 7.347584 6.557055 7.293396 31 C 14.319533 13.145635 10.948917 10.222065 10.999433 32 H 1.081507 3.132611 4.448134 5.199957 4.704146 33 H 3.148973 1.079614 2.839118 3.304421 3.989238 34 H 4.210691 3.435283 3.764789 2.778687 2.177569 35 H 5.502111 6.311544 6.120381 5.445839 3.885302 36 H 5.859418 5.208583 2.918852 2.196638 2.684471 37 H 9.614721 7.886294 6.494323 5.669890 6.853958 38 H 11.389254 9.789755 8.069391 7.317899 8.439470 39 H 13.550096 12.071795 10.159028 9.425963 10.435161 40 H 12.389229 11.492684 9.161461 8.431742 8.997238 41 H 9.952787 9.037526 6.742611 5.951847 6.548010 42 H 3.750150 3.337064 1.087655 2.183247 2.841411 43 H 4.126826 2.787076 1.092461 2.158092 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434995 1.398035 0.000000 19 C 2.801604 2.396691 1.384534 0.000000 20 C 2.398606 2.729239 2.375235 1.369403 0.000000 21 C 3.582349 4.727824 5.030542 4.309333 3.015474 22 C 4.560298 5.755877 6.179777 5.557668 4.327800 23 C 6.528757 7.760293 8.361808 7.886296 6.706827 24 C 6.640603 7.768973 8.143447 7.498811 6.354376 25 C 7.954652 9.003208 9.262297 8.550633 7.474779 26 C 9.093611 10.187180 10.537691 9.883611 8.789625 27 C 10.324079 11.360193 11.623153 10.921711 9.879244 28 C 10.548240 11.480803 11.578164 10.789886 9.832217 29 C 9.591688 10.451827 10.436786 9.588919 8.682487 30 C 8.257866 9.169286 9.220191 8.396061 7.427177 31 C 11.911517 12.800185 12.838197 12.027061 11.118190 32 H 4.657882 4.739166 4.935664 4.943149 4.796830 33 H 4.002452 5.101820 6.035398 6.004514 5.071658 34 H 1.083576 2.134425 3.403301 3.883709 3.398720 35 H 3.400588 2.141158 1.090546 2.177853 3.382499 36 H 3.975251 4.902418 4.897292 3.941292 2.708808 37 H 7.393087 8.633414 9.312982 8.904803 7.738299 38 H 9.144327 10.307465 10.791293 10.220306 9.081782 39 H 11.216650 12.281709 12.603483 11.937670 10.879050 40 H 9.999170 10.758625 10.606482 9.700614 8.889608 41 H 7.570735 8.405183 8.344599 7.459518 6.540304 42 H 4.047743 4.995457 5.082814 4.178150 2.940733 43 H 4.386447 5.612365 6.096605 5.466088 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791066 2.424685 0.000000 24 C 3.524144 2.222506 1.405308 0.000000 25 C 4.800891 3.603185 2.552767 1.469273 0.000000 26 C 6.014372 4.724945 3.018759 2.505922 1.402006 27 C 7.214120 5.983808 4.403395 3.775336 2.421710 28 C 7.409428 6.328229 5.213235 4.261079 2.792029 29 C 6.470711 5.549493 4.967948 3.755339 2.422279 30 C 5.104661 4.165037 3.792471 2.476446 1.402908 31 C 8.789334 7.742405 6.617567 5.690867 4.221838 32 H 6.509579 7.733577 9.804331 9.937851 11.273211 33 H 4.624567 5.262236 6.622921 7.224141 8.672725 34 H 3.901207 4.653312 6.328793 6.667628 8.044290 35 H 6.075961 7.193268 9.336044 9.088310 10.154464 36 H 1.084715 2.090695 4.459103 3.864502 4.920859 37 H 4.839987 3.489246 1.082275 2.238233 2.936460 38 H 6.193308 4.837044 2.715154 2.744915 2.168009 39 H 8.148852 6.873266 5.060303 4.653570 3.406774 40 H 6.957061 6.195238 5.914494 4.625421 3.407948 41 H 4.478843 3.778640 4.066004 2.666993 2.150759 42 H 2.684606 3.847788 6.023703 5.838682 7.031042 43 H 2.809486 3.490127 5.173843 5.374992 6.694434 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795460 2.432721 1.402631 0.000000 30 C 2.421029 2.794282 2.409503 1.385676 0.000000 31 C 3.716416 2.449786 1.429810 2.451446 3.716231 32 H 12.410843 13.656560 13.867492 12.866268 11.540899 33 H 9.518008 10.874141 11.437785 10.753649 9.381812 34 H 9.070599 10.355217 10.717287 9.872659 8.519207 35 H 11.434044 12.479394 12.379858 11.214403 10.046078 36 H 6.242331 7.315656 7.306771 6.221606 4.923003 37 H 2.882696 4.214239 5.257587 5.297410 4.308962 38 H 1.084908 2.131491 3.386876 3.880234 3.411577 39 H 2.150039 1.084842 2.159101 3.414377 3.879095 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400034 3.878815 3.397021 2.147502 1.084609 42 H 8.199990 9.355203 9.493907 8.510661 7.227586 43 H 7.659996 8.921249 9.318152 8.549648 7.226978 31 32 33 34 35 31 C 0.000000 32 H 15.223511 0.000000 33 H 12.858359 4.165052 0.000000 34 H 12.107153 4.938578 3.522290 0.000000 35 H 13.601210 5.502332 6.990596 4.269613 0.000000 36 H 8.623988 6.673565 5.407448 4.530947 5.890363 37 H 6.588872 10.661469 7.245730 7.085816 10.274816 38 H 4.579222 12.414886 9.237994 8.995343 11.717237 39 H 2.671428 14.544028 11.589773 11.181256 13.465644 40 H 2.673430 13.207713 11.390179 10.379503 11.324136 41 H 4.595889 10.791967 8.957627 7.945264 9.149459 42 H 10.817618 4.593453 3.831291 4.508233 6.116634 43 H 10.694997 5.155995 2.776502 4.419170 7.173897 36 37 38 39 40 36 H 0.000000 37 H 5.538853 0.000000 38 H 6.592365 2.219019 0.000000 39 H 8.315196 4.660986 2.456138 0.000000 40 H 6.551999 6.322459 4.965181 4.308120 0.000000 41 H 4.121391 4.792241 4.305234 4.963645 2.482745 42 H 2.687899 6.995797 8.344807 10.270801 8.877040 43 H 3.386843 5.995766 7.580664 9.721124 9.112464 41 42 43 41 H 0.000000 42 H 6.527370 0.000000 43 H 6.755724 1.784414 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399293 0.0577969 0.0549704 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2242639359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1794937313 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= -0.000363 0.000204 -0.000107 Rot= 1.000000 -0.000003 0.000001 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1255. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3187 1120. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3192 1059. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 -0.000000254 0.000000077 2 9 -0.000000248 0.000000858 0.000000052 3 9 0.000000570 -0.000000018 0.000000154 4 8 -0.000000422 0.000000022 0.000000087 5 1 0.000000025 0.000000379 -0.000000370 6 7 -0.000000110 0.000000515 -0.000000549 7 7 0.000000148 -0.000000323 -0.000000507 8 7 0.000000075 -0.000000035 0.000000384 9 7 0.000000403 -0.000000150 -0.000000301 10 7 0.000000617 -0.000000846 0.000000433 11 6 -0.000000295 0.000001077 -0.000000637 12 6 -0.000000534 0.000000308 -0.000000096 13 6 -0.000000449 -0.000000201 -0.000000131 14 6 -0.000000532 0.000000740 0.000000716 15 6 0.000000135 0.000000335 -0.000000101 16 6 0.000000200 0.000001131 -0.000000122 17 6 -0.000000433 0.000000800 -0.000000248 18 6 0.000000386 0.000000665 0.000000317 19 6 0.000000211 0.000000405 0.000000360 20 6 -0.000000584 0.000000396 0.000000878 21 6 0.000000161 -0.000000441 -0.000000710 22 6 -0.000000275 0.000000085 -0.000000240 23 6 -0.000000176 -0.000000065 -0.000000618 24 6 -0.000000143 -0.000000532 0.000000815 25 6 0.000000041 -0.000000270 0.000000030 26 6 0.000000162 -0.000000615 -0.000000414 27 6 0.000000001 -0.000000380 0.000000325 28 6 0.000000543 -0.000000853 0.000000061 29 6 0.000000292 -0.000000395 0.000000425 30 6 0.000000370 -0.000000763 0.000000026 31 6 0.000000136 -0.000000947 0.000000086 32 1 -0.000000168 0.000000466 -0.000000137 33 1 -0.000000359 0.000000339 -0.000000204 34 1 -0.000000442 0.000000567 -0.000000120 35 1 -0.000000080 0.000000820 0.000000367 36 1 0.000000157 0.000000018 0.000000097 37 1 -0.000000197 -0.000000409 -0.000000443 38 1 -0.000000130 -0.000000643 -0.000000179 39 1 0.000000116 -0.000000795 -0.000000175 40 1 0.000000495 -0.000000621 0.000000382 41 1 0.000000307 -0.000000326 0.000000272 42 1 0.000000101 -0.000000016 0.000000005 43 1 -0.000000006 -0.000000029 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001131 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000180 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 DE= -3.09D-11 DEPred=-1.17D-10 R= 2.63D-01 Trust test= 2.63D-01 RLast= 8.51D-04 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00026 0.00311 0.00546 0.00715 0.01128 Eigenvalues --- 0.01296 0.01448 0.01561 0.01578 0.01794 Eigenvalues --- 0.01821 0.01845 0.01907 0.02016 0.02062 Eigenvalues --- 0.02069 0.02123 0.02127 0.02135 0.02165 Eigenvalues --- 0.02167 0.02185 0.02195 0.02200 0.02239 Eigenvalues --- 0.02286 0.02365 0.02398 0.02447 0.02488 Eigenvalues --- 0.02535 0.03939 0.04556 0.05308 0.05496 Eigenvalues --- 0.05654 0.06504 0.06608 0.07141 0.07404 Eigenvalues --- 0.07993 0.08434 0.09193 0.12101 0.12792 Eigenvalues --- 0.15351 0.15636 0.15838 0.15921 0.15969 Eigenvalues --- 0.16001 0.16001 0.16006 0.16018 0.16101 Eigenvalues --- 0.16131 0.16589 0.19582 0.21149 0.22047 Eigenvalues --- 0.22953 0.23106 0.23367 0.23699 0.23925 Eigenvalues --- 0.24024 0.24470 0.24759 0.24780 0.24981 Eigenvalues --- 0.25041 0.25404 0.25869 0.25962 0.26297 Eigenvalues --- 0.26965 0.29617 0.33022 0.33862 0.34370 Eigenvalues --- 0.34608 0.34904 0.35040 0.35253 0.35298 Eigenvalues --- 0.35314 0.35386 0.35410 0.35557 0.35731 Eigenvalues --- 0.35865 0.36066 0.36354 0.37524 0.39921 Eigenvalues --- 0.40903 0.41259 0.41445 0.41716 0.42345 Eigenvalues --- 0.43645 0.44182 0.44680 0.45223 0.45537 Eigenvalues --- 0.46015 0.46491 0.46621 0.46940 0.48491 Eigenvalues --- 0.48898 0.51472 0.52098 0.52270 0.53003 Eigenvalues --- 0.53838 0.54389 0.54925 0.56592 0.57865 Eigenvalues --- 0.60043 0.67218 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.23326478D-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: 0.53409 0.46591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012296 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 3.35910 0.00000 -0.00000 0.00000 -0.00000 3.35910 R2 3.18383 -0.00000 -0.00000 -0.00000 -0.00000 3.18383 R3 2.55126 0.00000 -0.00000 0.00000 -0.00000 2.55126 R4 2.59843 0.00000 -0.00000 0.00000 -0.00000 2.59843 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66622 0.00000 -0.00000 0.00000 0.00000 2.66622 R7 2.56892 0.00000 -0.00000 0.00000 0.00000 2.56892 R8 2.49534 0.00000 0.00000 0.00000 0.00000 2.49534 R9 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R10 2.49494 -0.00000 -0.00000 -0.00000 -0.00000 2.49494 R11 2.54412 -0.00000 -0.00000 -0.00000 -0.00000 2.54412 R12 2.71895 0.00000 -0.00000 0.00000 0.00000 2.71895 R13 2.53697 0.00000 -0.00000 0.00000 -0.00000 2.53697 R14 2.52764 0.00000 0.00000 0.00000 0.00000 2.52765 R15 2.19760 0.00000 -0.00000 0.00000 0.00000 2.19760 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92864 0.00000 -0.00000 0.00000 0.00000 2.92864 R19 2.05537 0.00000 0.00000 -0.00000 0.00000 2.05537 R20 2.06445 0.00000 0.00000 -0.00000 0.00000 2.06445 R21 2.94967 0.00000 -0.00000 0.00000 -0.00000 2.94967 R22 2.78960 -0.00000 -0.00000 -0.00000 -0.00000 2.78960 R23 2.64013 0.00000 -0.00000 0.00000 -0.00000 2.64013 R24 2.63681 -0.00000 0.00000 -0.00000 0.00000 2.63681 R25 2.62403 0.00000 0.00000 -0.00000 0.00000 2.62403 R26 2.04766 0.00000 0.00000 -0.00000 0.00000 2.04766 R27 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R28 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R29 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R30 2.58780 0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.61058 0.00000 0.00000 0.00000 0.00000 2.61059 R32 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R33 2.65565 0.00000 0.00000 -0.00000 0.00000 2.65565 R34 2.04520 0.00000 -0.00000 0.00000 -0.00000 2.04520 R35 2.77652 0.00000 0.00000 0.00000 0.00000 2.77652 R36 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R37 2.65111 -0.00000 0.00000 -0.00000 0.00000 2.65111 R38 2.62062 0.00000 -0.00000 0.00000 0.00000 2.62062 R39 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R40 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R41 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R42 2.65059 -0.00000 -0.00000 0.00000 -0.00000 2.65059 R43 2.70195 0.00000 0.00000 -0.00000 0.00000 2.70195 R44 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R45 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04961 0.00000 -0.00000 -0.00000 -0.00000 2.04961 A1 1.55089 0.00000 0.00000 -0.00000 0.00000 1.55089 A2 1.90252 -0.00000 -0.00000 0.00000 0.00000 1.90252 A3 1.78720 0.00000 -0.00000 0.00000 0.00000 1.78720 A4 1.78470 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000758 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-7.659308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181777 5.335897 7.761240 2 9 0 -0.070644 7.398424 1.243366 3 9 0 2.949330 10.139018 4.856591 4 8 0 2.671178 5.908896 5.075668 5 1 0 1.722829 5.730815 5.011322 6 7 0 4.860602 6.193111 1.575005 7 7 0 4.822805 8.210427 2.599595 8 7 0 4.674669 7.214676 3.501332 9 7 0 1.854296 7.716633 8.778054 10 7 0 -0.039594 9.149982 15.995887 11 6 0 4.933710 7.546020 1.464090 12 6 0 4.688549 6.023953 2.873253 13 6 0 4.381017 7.503703 4.879880 14 6 0 2.871767 7.302367 5.168685 15 6 0 2.036709 8.086509 4.108401 16 6 0 1.298739 7.380036 3.155421 17 6 0 0.635053 8.089811 2.163508 18 6 0 0.638925 9.487423 2.129378 19 6 0 1.403526 10.177855 3.054377 20 6 0 2.100135 9.476338 4.001939 21 6 0 2.507357 7.832874 6.497186 22 6 0 2.169241 7.108077 7.623589 23 6 0 1.770948 5.492955 9.387629 24 6 0 1.639181 6.840143 9.765269 25 6 0 1.281729 7.312725 11.109761 26 6 0 1.202185 6.433724 12.199096 27 6 0 0.861468 6.902120 13.459115 28 6 0 0.596656 8.266366 13.642877 29 6 0 0.676206 9.155319 12.560839 30 6 0 1.017244 8.676419 11.306070 31 6 0 0.245824 8.753560 14.940535 32 1 0 5.080756 8.056505 0.522049 33 1 0 4.571262 5.088588 3.399470 34 1 0 1.273757 6.297050 3.129857 35 1 0 0.003012 9.986751 1.397547 36 1 0 2.506620 8.910654 6.619648 37 1 0 1.628818 4.614689 10.003881 38 1 0 1.414883 5.376921 12.076820 39 1 0 0.802488 6.220290 14.300846 40 1 0 0.469922 10.210061 12.709926 41 1 0 1.081384 9.353572 10.461247 42 1 0 4.671924 8.533917 5.072298 43 1 0 4.946757 6.830826 5.528452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197923 0.000000 3 F 5.665341 5.448532 0.000000 4 O 2.789289 4.941945 4.244914 0.000000 5 H 2.815784 4.493880 4.578264 0.967067 0.000000 6 N 6.795617 5.087234 5.476490 4.138719 4.676281 7 N 6.471517 5.142426 3.510470 4.007179 4.644863 8 N 5.281206 5.258342 3.655858 2.863140 3.632530 9 N 2.609417 7.783198 4.737607 4.200341 4.260167 10 N 9.342973 14.856171 11.575655 11.709146 11.638621 11 C 7.218855 5.011393 4.708552 4.565383 5.117380 12 C 5.536220 5.214942 4.887972 2.988922 3.667801 13 C 4.223538 5.749140 2.999192 2.346336 3.197870 14 C 3.326323 4.906643 2.854822 1.410903 1.953099 15 C 4.574947 3.622544 2.367585 2.465797 2.542259 16 C 5.115841 2.351915 3.637363 2.781222 2.518760 17 C 6.427363 1.350069 4.099735 4.169277 3.854628 18 C 7.164734 2.377483 3.633213 5.061278 4.857216 19 C 6.797410 3.630176 2.374657 4.890457 4.869061 20 C 5.593054 4.079183 1.375030 3.769035 3.897454 21 C 2.817575 5.868344 2.864471 2.397757 2.691082 22 C 1.777561 6.768208 4.177490 2.860397 2.986649 23 C 1.684811 8.564537 6.595816 4.424525 4.383030 24 C 2.563844 8.709650 6.057572 4.891277 4.882378 25 C 3.991307 9.959016 7.061937 6.349140 6.315692 26 C 4.675403 11.071530 8.407978 7.292229 7.240804 27 C 6.054920 12.261309 9.425503 8.633871 8.571996 28 C 6.759727 12.447751 9.286589 9.124603 9.066478 29 C 6.315923 11.477355 8.092602 8.399224 8.355708 30 C 5.008098 10.201705 6.889698 7.015168 6.985577 31 C 8.183558 13.767679 10.531589 10.549410 10.483692 32 H 8.259035 5.243118 5.260046 5.581553 6.069438 33 H 4.979542 5.615284 5.500973 2.663244 3.335280 34 H 4.816432 2.565012 4.533197 2.426856 2.015489 35 H 8.177655 2.593961 4.546313 6.105455 5.842099 36 H 3.766648 6.150897 2.193910 3.379571 3.648618 37 H 2.419782 9.347940 7.665283 5.200843 5.116661 38 H 4.383383 11.120117 8.784293 7.132839 7.081055 39 H 6.741739 13.139565 10.447934 9.417690 9.347827 40 H 7.153839 11.818609 8.235738 9.034790 8.994549 41 H 4.964133 9.493108 5.959725 6.587693 6.575523 42 H 4.864008 6.200163 2.364362 3.300565 4.069184 43 H 3.855550 6.622570 3.922403 2.496643 3.445454 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952540 6.872353 6.004187 0.000000 10 N 15.515052 14.282379 13.493836 7.598581 0.000000 11 C 1.359415 1.320268 2.080203 7.937629 15.442784 12 C 1.320479 2.207619 1.346290 6.764970 14.294436 13 C 3.587457 2.427826 1.438806 4.650313 12.075498 14 C 4.254462 3.351320 2.457277 3.772851 11.363011 15 C 4.239978 3.170833 2.843845 4.687829 12.114220 16 C 4.073496 3.662995 3.397631 5.660030 13.030787 17 C 4.668947 4.212123 4.344436 6.736322 13.889342 18 C 5.383528 4.399622 4.830617 6.986967 13.887200 19 C 5.478877 3.971028 4.436279 6.246702 13.062229 20 C 4.928464 3.313915 3.463228 5.095907 12.187688 21 C 5.696879 4.549182 3.748939 2.375366 9.922050 22 C 6.683258 5.787667 4.825094 1.342505 8.896275 23 C 8.430496 7.923124 6.785603 2.307222 7.766659 24 C 8.824773 7.959901 6.970751 1.337573 6.853776 25 C 10.245654 9.261102 8.331257 2.434714 5.384760 26 C 11.238915 10.412300 9.397826 3.711419 4.830703 27 C 12.558974 11.633273 10.667504 4.854016 3.507136 28 C 12.965845 11.824447 10.981220 5.054738 2.592730 29 C 12.123217 10.831136 10.091010 4.215114 3.508839 30 C 10.753225 9.513262 8.742276 2.830674 4.830689 31 C 14.369741 13.173555 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335646 33 H 2.152291 3.232483 2.131037 6.574016 14.015158 34 H 3.910732 4.066685 3.542066 5.852723 13.243823 35 H 6.165985 5.275476 5.825348 7.940565 14.622364 36 H 6.194731 4.692106 4.159408 2.551456 9.718763 37 H 9.164158 8.829175 7.636772 3.342985 7.697832 38 H 11.082746 10.462336 9.356417 4.068070 5.631215 39 H 13.357247 12.531675 11.515733 5.817781 3.487887 40 H 12.625387 11.187713 10.557009 4.857293 3.490117 41 H 10.160526 8.781263 8.119544 2.471862 5.650689 42 H 4.212603 2.498334 2.051424 4.726480 11.912294 43 H 4.005476 3.239887 2.081007 4.572513 11.824102 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246763 3.194377 1.549768 0.000000 15 C 3.959434 3.579383 2.535867 1.560898 0.000000 16 C 4.012625 3.661884 3.534048 2.556107 1.397096 17 C 4.389002 4.604599 4.664166 3.828061 2.397345 18 C 4.759919 5.380374 5.050115 4.358606 2.798731 19 C 4.681641 5.298970 4.398750 3.859335 2.426029 20 C 4.265671 4.460132 3.140779 2.585124 1.395342 21 C 5.594776 4.600291 2.496924 1.476193 2.447883 22 C 6.765612 5.485246 3.546323 2.560829 3.651224 23 C 8.774999 7.157614 5.583490 4.720726 5.887902 24 C 8.958892 7.580546 5.641365 4.781370 5.806169 25 C 10.316509 9.005965 6.960853 6.150179 7.084333 26 C 11.419362 9.964637 8.051133 7.277961 8.299848 27 C 12.683785 11.290624 9.292599 8.540066 9.498412 28 C 12.948042 11.736984 9.575655 8.827081 9.644290 29 C 11.993916 10.943202 8.686230 7.930818 8.627690 30 C 10.652750 9.572171 7.347527 6.557040 7.293404 31 C 14.319532 13.145640 10.948915 10.222064 10.999425 32 H 1.081507 3.132612 4.448136 5.199960 4.704151 33 H 3.148973 1.079614 2.839117 3.304424 3.989244 34 H 4.210696 3.435292 3.764792 2.778690 2.177569 35 H 5.502124 6.311556 6.120384 5.445839 3.885302 36 H 5.859417 5.208582 2.918847 2.196637 2.684472 37 H 9.614730 7.886306 6.494335 5.669890 6.853947 38 H 11.389344 9.789851 8.069516 7.317935 8.439445 39 H 13.550161 12.071864 10.159115 9.425984 10.435134 40 H 12.389162 11.492625 9.161367 8.431717 8.997251 41 H 9.952713 9.037458 6.742496 5.951817 6.548034 42 H 3.750151 3.337063 1.087655 2.183248 2.841413 43 H 4.126828 2.787076 1.092461 2.158093 3.472990 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582347 4.727822 5.030538 4.309329 3.015470 22 C 4.560292 5.755868 6.179766 5.557658 4.327792 23 C 6.528742 7.760273 8.361785 7.886278 6.706814 24 C 6.640593 7.768958 8.143428 7.498795 6.354366 25 C 7.954643 9.003193 9.262277 8.550615 7.474766 26 C 9.093563 10.187114 10.537626 9.883570 8.789607 27 C 10.324037 11.360133 11.623092 10.921669 9.879224 28 C 10.548234 11.480791 11.578144 10.789864 9.832200 29 C 9.591719 10.451866 10.436813 9.588921 8.682477 30 C 8.257901 9.169331 9.220224 8.396069 7.427170 31 C 11.911512 12.800175 12.838178 12.027038 11.118172 32 H 4.657886 4.739174 4.935675 4.943159 4.796839 33 H 4.002462 5.101831 6.035408 6.004521 5.071665 34 H 1.083576 2.134424 3.403300 3.883708 3.398720 35 H 3.400587 2.141157 1.090546 2.177854 3.382500 36 H 3.975253 4.902421 4.897292 3.941291 2.708806 37 H 7.393071 8.633394 9.312960 8.904784 7.738286 38 H 9.144251 10.307360 10.791197 10.220253 9.081767 39 H 11.216585 12.281618 12.603394 11.937615 10.879027 40 H 9.999227 10.758702 10.606543 9.700633 8.889599 41 H 7.570811 8.405283 8.344682 7.459554 6.540304 42 H 4.047744 4.995460 5.082817 4.178153 2.940735 43 H 4.386450 5.612369 6.096608 5.466090 4.175192 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524147 2.222508 1.405308 0.000000 25 C 4.800892 3.603186 2.552771 1.469273 0.000000 26 C 6.014389 4.724957 3.018756 2.505925 1.402006 27 C 7.214133 5.983816 4.403397 3.775339 2.421711 28 C 7.409427 6.328230 5.213244 4.261082 2.792031 29 C 6.470694 5.549487 4.967961 3.755340 2.422280 30 C 5.104643 4.165029 3.792484 2.476446 1.402908 31 C 8.789331 7.742406 6.617576 5.690869 4.221840 32 H 6.509581 7.733582 9.804342 9.937861 11.273218 33 H 4.624570 5.262245 6.622939 7.224157 8.672739 34 H 3.901208 4.653309 6.328781 6.667621 8.044285 35 H 6.075956 7.193255 9.336017 9.088286 10.154439 36 H 1.084715 2.090695 4.459103 3.864504 4.920858 37 H 4.839985 3.489245 1.082275 2.238234 2.936468 38 H 6.193345 4.837068 2.715142 2.744922 2.168011 39 H 8.148873 6.873278 5.060300 4.653573 3.406775 40 H 6.957033 6.195225 5.914509 4.625421 3.407949 41 H 4.478806 3.778622 4.066020 2.666992 2.150759 42 H 2.684607 3.847795 6.023719 5.838696 7.031052 43 H 2.809486 3.490137 5.173867 5.375012 6.694450 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432720 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716416 2.449786 1.429810 2.451446 3.716231 32 H 12.410888 13.656598 13.867491 12.866232 11.540863 33 H 9.518062 10.874187 11.437795 10.753625 9.381786 34 H 9.070551 10.355176 10.717288 9.872700 8.519252 35 H 11.433961 12.479316 12.379832 11.214436 10.046117 36 H 6.242353 7.315671 7.306765 6.221578 4.922973 37 H 2.882686 4.214239 5.257604 5.297437 4.308987 38 H 1.084908 2.131488 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400033 3.878814 3.397021 2.147501 1.084609 42 H 8.200070 9.355269 9.493905 8.510591 7.227511 43 H 7.660091 8.921328 9.318157 8.549582 7.226905 31 32 33 34 35 31 C 0.000000 32 H 15.223507 0.000000 33 H 12.858368 4.165053 0.000000 34 H 12.107155 4.938582 3.522302 0.000000 35 H 13.601185 5.502347 6.990608 4.269612 0.000000 36 H 8.623980 6.673564 5.407447 4.530951 5.890363 37 H 6.588891 10.661478 7.245744 7.085803 10.274788 38 H 4.579220 12.414971 9.238088 8.995260 11.717115 39 H 2.671429 14.544088 11.589841 11.181189 13.465531 40 H 2.673431 13.207646 11.390130 10.379572 11.324212 41 H 4.595889 10.791895 8.957569 7.945351 9.149561 42 H 10.817611 4.593454 3.831289 4.508236 6.116638 43 H 10.694998 5.155998 2.776500 4.419174 7.173901 36 37 38 39 40 36 H 0.000000 37 H 5.538852 0.000000 38 H 6.592411 2.218973 0.000000 39 H 8.315223 4.660975 2.456134 0.000000 40 H 6.551952 6.322492 4.965180 4.308120 0.000000 41 H 4.121329 4.792273 4.305235 4.963644 2.482743 42 H 2.687893 6.995810 8.344955 10.270906 8.876916 43 H 3.386837 5.995786 7.580837 9.721246 9.112346 41 42 43 41 H 0.000000 42 H 6.527219 0.000000 43 H 6.755577 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399282 0.0577968 0.0549706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2238805792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1791104869 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.000172 -0.000099 0.000054 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 990 465. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2548 369. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 6 cycles NFock= 6 Conv=0.33D-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 -0.000000205 -0.000000146 -0.000000161 2 9 -0.000000189 0.000000946 0.000000052 3 9 0.000000406 0.000000341 0.000000571 4 8 -0.000000227 0.000000338 -0.000000157 5 1 -0.000000204 0.000000307 -0.000000279 6 7 -0.000000270 0.000000320 -0.000000153 7 7 -0.000000019 0.000000276 -0.000000213 8 7 -0.000000100 0.000000160 0.000000014 9 7 0.000000121 -0.000000088 0.000000078 10 7 0.000000526 -0.000000907 0.000000318 11 6 -0.000000283 0.000000659 -0.000000031 12 6 -0.000000433 0.000000129 -0.000000442 13 6 -0.000000216 0.000000006 -0.000000305 14 6 -0.000000231 0.000000055 0.000000293 15 6 -0.000000033 0.000000477 -0.000000112 16 6 -0.000000029 0.000000681 -0.000000003 17 6 -0.000000205 0.000000801 0.000000077 18 6 0.000000079 0.000000863 0.000000445 19 6 0.000000046 0.000000419 0.000000232 20 6 -0.000000041 0.000000093 0.000000052 21 6 0.000000163 -0.000000109 -0.000000381 22 6 -0.000000070 -0.000000216 -0.000000109 23 6 -0.000000175 -0.000000120 -0.000000259 24 6 0.000000009 -0.000000542 0.000000080 25 6 0.000000094 -0.000000439 0.000000047 26 6 0.000000118 -0.000000577 -0.000000304 27 6 0.000000124 -0.000000626 0.000000076 28 6 0.000000366 -0.000000742 0.000000147 29 6 0.000000345 -0.000000475 0.000000263 30 6 0.000000299 -0.000000574 0.000000107 31 6 0.000000306 -0.000000850 0.000000218 32 1 -0.000000172 0.000000498 -0.000000045 33 1 -0.000000387 0.000000211 -0.000000314 34 1 -0.000000321 0.000000570 -0.000000091 35 1 0.000000080 0.000000867 0.000000370 36 1 0.000000127 0.000000068 0.000000158 37 1 -0.000000194 -0.000000310 -0.000000440 38 1 -0.000000065 -0.000000570 -0.000000223 39 1 0.000000124 -0.000000795 -0.000000127 40 1 0.000000481 -0.000000568 0.000000401 41 1 0.000000305 -0.000000331 0.000000263 42 1 0.000000035 0.000000008 0.000000014 43 1 -0.000000085 -0.000000109 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000946 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000061 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 DE= -7.59D-11 DEPred=-7.66D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.98D-04 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00302 0.00548 0.00676 0.01124 Eigenvalues --- 0.01293 0.01481 0.01557 0.01566 0.01794 Eigenvalues --- 0.01821 0.01845 0.01905 0.02015 0.02060 Eigenvalues --- 0.02065 0.02109 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02260 Eigenvalues --- 0.02291 0.02359 0.02399 0.02446 0.02478 Eigenvalues --- 0.02539 0.03857 0.04566 0.05315 0.05490 Eigenvalues --- 0.05624 0.06471 0.06582 0.07187 0.07362 Eigenvalues --- 0.07999 0.08434 0.09191 0.12036 0.12823 Eigenvalues --- 0.15190 0.15622 0.15830 0.15884 0.15962 Eigenvalues --- 0.16000 0.16001 0.16006 0.16015 0.16103 Eigenvalues --- 0.16132 0.16550 0.19351 0.21082 0.22031 Eigenvalues --- 0.22920 0.23098 0.23341 0.23731 0.23927 Eigenvalues --- 0.24022 0.24602 0.24727 0.24777 0.24937 Eigenvalues --- 0.25111 0.25411 0.25737 0.25864 0.26022 Eigenvalues --- 0.27049 0.29555 0.32900 0.33948 0.34350 Eigenvalues --- 0.34435 0.34901 0.34999 0.35260 0.35289 Eigenvalues --- 0.35310 0.35386 0.35435 0.35571 0.35732 Eigenvalues --- 0.35869 0.36070 0.36355 0.37520 0.40420 Eigenvalues --- 0.40896 0.41373 0.41478 0.41728 0.42347 Eigenvalues --- 0.43650 0.44080 0.44678 0.44975 0.45428 Eigenvalues --- 0.45957 0.46534 0.46587 0.46945 0.48486 Eigenvalues --- 0.48924 0.51461 0.52039 0.52265 0.53044 Eigenvalues --- 0.53750 0.54232 0.54924 0.56459 0.57114 Eigenvalues --- 0.59981 0.66575 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.54552254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91507 0.08493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 0.00000 0.00000 0.00000 0.00000 3.35910 R2 3.18383 -0.00000 0.00000 -0.00000 -0.00000 3.18383 R3 2.55126 -0.00000 0.00000 -0.00000 0.00000 2.55126 R4 2.59843 0.00000 0.00000 0.00000 0.00000 2.59843 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66622 -0.00000 -0.00000 -0.00000 -0.00000 2.66622 R7 2.56892 0.00000 -0.00000 0.00000 0.00000 2.56892 R8 2.49534 -0.00000 -0.00000 -0.00000 -0.00000 2.49534 R9 2.55399 0.00000 -0.00000 0.00000 0.00000 2.55399 R10 2.49494 -0.00000 0.00000 -0.00000 -0.00000 2.49494 R11 2.54412 0.00000 0.00000 0.00000 0.00000 2.54412 R12 2.71895 -0.00000 -0.00000 -0.00000 -0.00000 2.71895 R13 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R14 2.52765 0.00000 -0.00000 0.00000 0.00000 2.52765 R15 2.19760 0.00000 -0.00000 0.00000 0.00000 2.19760 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92864 -0.00000 -0.00000 0.00000 0.00000 2.92864 R19 2.05537 0.00000 -0.00000 0.00000 0.00000 2.05537 R20 2.06445 0.00000 -0.00000 0.00000 0.00000 2.06445 R21 2.94967 0.00000 0.00000 0.00000 0.00000 2.94967 R22 2.78960 -0.00000 0.00000 -0.00000 -0.00000 2.78960 R23 2.64013 -0.00000 0.00000 -0.00000 -0.00000 2.64013 R24 2.63681 -0.00000 -0.00000 -0.00000 -0.00000 2.63681 R25 2.62403 -0.00000 -0.00000 0.00000 -0.00000 2.62403 R26 2.04766 0.00000 -0.00000 0.00000 0.00000 2.04766 R27 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R28 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R29 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R30 2.58780 0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.61059 0.00000 -0.00000 0.00000 0.00000 2.61059 R32 2.04982 0.00000 -0.00000 0.00000 0.00000 2.04982 R33 2.65565 -0.00000 -0.00000 -0.00000 -0.00000 2.65565 R34 2.04520 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R35 2.77652 0.00000 -0.00000 0.00000 0.00000 2.77652 R36 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R37 2.65111 -0.00000 -0.00000 -0.00000 -0.00000 2.65111 R38 2.62062 0.00000 -0.00000 0.00000 0.00000 2.62062 R39 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R42 2.65059 0.00000 0.00000 0.00000 0.00000 2.65059 R43 2.70195 0.00000 -0.00000 0.00000 0.00000 2.70195 R44 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R45 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 A1 1.55089 0.00000 -0.00000 0.00000 0.00000 1.55089 A2 1.90252 -0.00000 -0.00000 0.00000 0.00000 1.90252 A3 1.78720 0.00000 -0.00000 0.00000 0.00000 1.78720 A4 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.781011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181767 5.335898 7.761238 2 9 0 -0.070636 7.398428 1.243360 3 9 0 2.949332 10.139019 4.856593 4 8 0 2.671176 5.908897 5.075669 5 1 0 1.722827 5.730818 5.011318 6 7 0 4.860595 6.193107 1.575007 7 7 0 4.822805 8.210424 2.599595 8 7 0 4.674667 7.214674 3.501333 9 7 0 1.854297 7.716633 8.778055 10 7 0 -0.039589 9.149979 15.995891 11 6 0 4.933707 7.546016 1.464091 12 6 0 4.688543 6.023950 2.873255 13 6 0 4.381016 7.503703 4.879881 14 6 0 2.871766 7.302367 5.168686 15 6 0 2.036711 8.086511 4.108400 16 6 0 1.298742 7.380039 3.155418 17 6 0 0.635059 8.089814 2.163504 18 6 0 0.638933 9.487426 2.129374 19 6 0 1.403533 10.177858 3.054374 20 6 0 2.100138 9.476339 4.001939 21 6 0 2.507357 7.832874 6.497186 22 6 0 2.169239 7.108077 7.623589 23 6 0 1.770940 5.492955 9.387628 24 6 0 1.639178 6.840144 9.765269 25 6 0 1.281728 7.312725 11.109762 26 6 0 1.202201 6.433726 12.199100 27 6 0 0.861485 6.902122 13.459120 28 6 0 0.596657 8.266364 13.642879 29 6 0 0.676192 9.155316 12.560839 30 6 0 1.017228 8.676416 11.306069 31 6 0 0.245827 8.753558 14.940538 32 1 0 5.080753 8.056500 0.522049 33 1 0 4.571254 5.088587 3.399473 34 1 0 1.273758 6.297053 3.129855 35 1 0 0.003023 9.986755 1.397540 36 1 0 2.506622 8.910654 6.619650 37 1 0 1.628804 4.614689 10.003878 38 1 0 1.414912 5.376925 12.076826 39 1 0 0.802518 6.220294 14.300853 40 1 0 0.469896 10.210056 12.709923 41 1 0 1.081356 9.353568 10.461243 42 1 0 4.671924 8.533917 5.072297 43 1 0 4.946755 6.830826 5.528454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197923 0.000000 3 F 5.665341 5.448532 0.000000 4 O 2.789288 4.941946 4.244914 0.000000 5 H 2.815786 4.493878 4.578263 0.967067 0.000000 6 N 6.795615 5.087222 5.476491 4.138716 4.676273 7 N 6.471518 5.142419 3.510474 4.007178 4.644859 8 N 5.281207 5.258337 3.655859 2.863139 3.632526 9 N 2.609417 7.783204 4.737607 4.200341 4.260172 10 N 9.342973 14.856180 11.575655 11.709146 11.638626 11 C 7.218855 5.011382 4.708554 4.565381 5.117374 12 C 5.536219 5.214934 4.887973 2.988919 3.667794 13 C 4.223540 5.749137 2.999192 2.346336 3.197869 14 C 3.326324 4.906643 2.854822 1.410903 1.953099 15 C 4.574947 3.622544 2.367585 2.465797 2.542257 16 C 5.115841 2.351915 3.637364 2.781222 2.518758 17 C 6.427363 1.350069 4.099736 4.169278 3.854627 18 C 7.164735 2.377483 3.633214 5.061278 4.857215 19 C 6.797411 3.630176 2.374657 4.890457 4.869059 20 C 5.593054 4.079183 1.375031 3.769035 3.897453 21 C 2.817575 5.868346 2.864470 2.397756 2.691084 22 C 1.777561 6.768210 4.177490 2.860396 2.986652 23 C 1.684811 8.564539 6.595816 4.424524 4.383034 24 C 2.563844 8.709655 6.057572 4.891276 4.882382 25 C 3.991306 9.959022 7.061937 6.349139 6.315696 26 C 4.675403 11.071540 8.407976 7.292228 7.240811 27 C 6.054920 12.261320 9.425501 8.633870 8.572003 28 C 6.759727 12.447758 9.286589 9.124602 9.066483 29 C 6.315923 11.477358 8.092604 8.399224 8.355711 30 C 5.008097 10.201707 6.889700 7.015168 6.985579 31 C 8.183557 13.767687 10.531589 10.549409 10.483697 32 H 8.259035 5.243106 5.260049 5.581552 6.069431 33 H 4.979539 5.615277 5.500973 2.663239 3.335273 34 H 4.816431 2.565012 4.533197 2.426857 2.015487 35 H 8.177655 2.593961 4.546313 6.105456 5.842098 36 H 3.766649 6.150901 2.193910 3.379571 3.648620 37 H 2.419782 9.347940 7.665283 5.200842 5.116663 38 H 4.383383 11.120131 8.784289 7.132839 7.081063 39 H 6.741739 13.139579 10.447931 9.417689 9.347836 40 H 7.153838 11.818608 8.235741 9.034790 8.994550 41 H 4.964132 9.493105 5.959729 6.587692 6.575522 42 H 4.864012 6.200159 2.364361 3.300565 4.069184 43 H 3.855554 6.622569 3.922402 2.496643 3.445455 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952538 6.872354 6.004186 0.000000 10 N 15.515050 14.282380 13.493836 7.598581 0.000000 11 C 1.359415 1.320268 2.080203 7.937629 15.442784 12 C 1.320479 2.207619 1.346290 6.764968 14.294434 13 C 3.587457 2.427826 1.438806 4.650313 12.075498 14 C 4.254460 3.351321 2.457277 3.772851 11.363011 15 C 4.239974 3.170831 2.843843 4.687831 12.114223 16 C 4.073488 3.662990 3.397627 5.660034 13.030793 17 C 4.668938 4.212118 4.344432 6.736327 13.889350 18 C 5.383520 4.399617 4.830613 6.986972 13.887208 19 C 5.478872 3.971025 4.436276 6.246706 13.062235 20 C 4.928462 3.313914 3.463227 5.095909 12.187691 21 C 5.696877 4.549183 3.748939 2.375366 9.922051 22 C 6.683256 5.787668 4.825094 1.342506 8.896276 23 C 8.430494 7.923125 6.785604 2.307222 7.766658 24 C 8.824770 7.959902 6.970751 1.337573 6.853776 25 C 10.245652 9.261103 8.331257 2.434714 5.384760 26 C 11.238910 10.412297 9.397822 3.711419 4.830703 27 C 12.558970 11.633271 10.667501 4.854016 3.507136 28 C 12.965844 11.824449 10.981220 5.054738 2.592730 29 C 12.123218 10.831141 10.091013 4.215115 3.508839 30 C 10.753225 9.513267 8.742280 2.830675 4.830689 31 C 14.369739 13.173557 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335647 33 H 2.152292 3.232483 2.131037 6.574012 14.015154 34 H 3.910723 4.066681 3.542063 5.852726 13.243827 35 H 6.165976 5.275470 5.825344 7.940571 14.622375 36 H 6.194729 4.692107 4.159407 2.551456 9.718764 37 H 9.164155 8.829177 7.636773 3.342985 7.697832 38 H 11.082738 10.462331 9.356410 4.068069 5.631215 39 H 13.357241 12.531671 11.515727 5.817780 3.487887 40 H 12.625390 11.187720 10.557014 4.857294 3.490118 41 H 10.160529 8.781272 8.119551 2.471864 5.650689 42 H 4.212603 2.498333 2.051423 4.726480 11.912296 43 H 4.005477 3.239887 2.081007 4.572512 11.824100 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246762 3.194375 1.549768 0.000000 15 C 3.959431 3.579379 2.535866 1.560898 0.000000 16 C 4.012618 3.661877 3.534045 2.556107 1.397095 17 C 4.388994 4.604593 4.664164 3.828061 2.397345 18 C 4.759911 5.380369 5.050112 4.358606 2.798731 19 C 4.681637 5.298966 4.398748 3.859335 2.426029 20 C 4.265669 4.460130 3.140778 2.585123 1.395342 21 C 5.594775 4.600289 2.496924 1.476192 2.447884 22 C 6.765611 5.485244 3.546324 2.560828 3.651225 23 C 8.774998 7.157612 5.583492 4.720727 5.887903 24 C 8.958891 7.580544 5.641365 4.781370 5.806171 25 C 10.316508 9.005963 6.960853 6.150179 7.084335 26 C 11.419359 9.964631 8.051129 7.277960 8.299851 27 C 12.683782 11.290620 9.292596 8.540066 9.498415 28 C 12.948042 11.736982 9.575655 8.827081 9.644293 29 C 11.993919 10.943203 8.686234 7.930819 8.627692 30 C 10.652753 9.572172 7.347531 6.557041 7.293405 31 C 14.319532 13.145638 10.948915 10.222064 10.999428 32 H 1.081507 3.132612 4.448136 5.199959 4.704148 33 H 3.148974 1.079614 2.839117 3.304421 3.989240 34 H 4.210689 3.435285 3.764790 2.778690 2.177569 35 H 5.502115 6.311549 6.120381 5.445839 3.885302 36 H 5.859417 5.208581 2.918846 2.196637 2.684474 37 H 9.614730 7.886305 6.494338 5.669890 6.853947 38 H 11.389338 9.789842 8.069509 7.317933 8.439448 39 H 13.550156 12.071857 10.159109 9.425983 10.435137 40 H 12.389167 11.492628 9.161374 8.431719 8.997252 41 H 9.952719 9.037462 6.742504 5.951819 6.548034 42 H 3.750151 3.337064 1.087655 2.183248 2.841411 43 H 4.126829 2.787077 1.092461 2.158093 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582349 4.727824 5.030540 4.309330 3.015471 22 C 4.560294 5.755871 6.179769 5.557660 4.327793 23 C 6.528743 7.760275 8.361787 7.886279 6.706815 24 C 6.640596 7.768962 8.143432 7.498798 6.354367 25 C 7.954647 9.003198 9.262283 8.550619 7.474769 26 C 9.093570 10.187123 10.537634 9.883575 8.789609 27 C 10.324043 11.360142 11.623101 10.921675 9.879227 28 C 10.548239 11.480798 11.578151 10.789870 9.832203 29 C 9.591721 10.451869 10.436817 9.588925 8.682479 30 C 8.257902 9.169332 9.220226 8.396072 7.427172 31 C 11.911517 12.800182 12.838186 12.027044 11.118175 32 H 4.657879 4.739164 4.935667 4.943155 4.796837 33 H 4.002456 5.101825 6.035403 6.004518 5.071662 34 H 1.083576 2.134423 3.403300 3.883708 3.398720 35 H 3.400586 2.141157 1.090546 2.177854 3.382500 36 H 3.975255 4.902424 4.897295 3.941294 2.708807 37 H 7.393072 8.633394 9.312960 8.904785 7.738286 38 H 9.144259 10.307371 10.791208 10.220260 9.081769 39 H 11.216594 12.281629 12.603405 11.937622 10.879030 40 H 9.999227 10.758702 10.606545 9.700636 8.889601 41 H 7.570809 8.405280 8.344681 7.459555 6.540306 42 H 4.047742 4.995456 5.082813 4.178149 2.940733 43 H 4.386449 5.612367 6.096606 5.466088 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524147 2.222509 1.405308 0.000000 25 C 4.800893 3.603187 2.552770 1.469273 0.000000 26 C 6.014389 4.724956 3.018757 2.505925 1.402006 27 C 7.214133 5.983816 4.403397 3.775339 2.421711 28 C 7.409428 6.328230 5.213243 4.261082 2.792031 29 C 6.470696 5.549487 4.967961 3.755340 2.422280 30 C 5.104645 4.165030 3.792482 2.476446 1.402908 31 C 8.789332 7.742406 6.617576 5.690869 4.221840 32 H 6.509580 7.733582 9.804341 9.937860 11.273218 33 H 4.624566 5.262241 6.622935 7.224153 8.672735 34 H 3.901209 4.653310 6.328782 6.667623 8.044288 35 H 6.075959 7.193258 9.336019 9.088292 10.154446 36 H 1.084716 2.090695 4.459103 3.864504 4.920859 37 H 4.839986 3.489245 1.082275 2.238234 2.936467 38 H 6.193343 4.837067 2.715144 2.744922 2.168011 39 H 8.148872 6.873277 5.060301 4.653573 3.406775 40 H 6.957035 6.195226 5.914508 4.625421 3.407949 41 H 4.478810 3.778624 4.066018 2.666992 2.150759 42 H 2.684608 3.847797 6.023723 5.838698 7.031054 43 H 2.809485 3.490137 5.173869 5.375012 6.694449 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432721 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716417 2.449786 1.429810 2.451447 3.716231 32 H 12.410885 13.656596 13.867492 12.866235 11.540867 33 H 9.518054 10.874180 11.437791 10.753624 9.381785 34 H 9.070557 10.355182 10.717291 9.872700 8.519252 35 H 11.433973 12.479328 12.379841 11.214440 10.046120 36 H 6.242352 7.315670 7.306766 6.221580 4.922975 37 H 2.882687 4.214240 5.257603 5.297435 4.308985 38 H 1.084908 2.131488 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400033 3.878814 3.397021 2.147501 1.084609 42 H 8.200067 9.355266 9.493906 8.510597 7.227518 43 H 7.660085 8.921322 9.318156 8.549585 7.226910 31 32 33 34 35 31 C 0.000000 32 H 15.223508 0.000000 33 H 12.858364 4.165053 0.000000 34 H 12.107159 4.938574 3.522295 0.000000 35 H 13.601195 5.502337 6.990602 4.269611 0.000000 36 H 8.623981 6.673564 5.407444 4.530953 5.890367 37 H 6.588890 10.661477 7.245741 7.085803 10.274790 38 H 4.579220 12.414966 9.238078 8.995268 11.717128 39 H 2.671428 14.544084 11.589833 11.181197 13.465545 40 H 2.673431 13.207652 11.390130 10.379571 11.324215 41 H 4.595889 10.791902 8.957570 7.945348 9.149560 42 H 10.817613 4.593454 3.831289 4.508234 6.116633 43 H 10.694996 5.155998 2.776501 4.419174 7.173898 36 37 38 39 40 36 H 0.000000 37 H 5.538853 0.000000 38 H 6.592408 2.218979 0.000000 39 H 8.315221 4.660977 2.456134 0.000000 40 H 6.551956 6.322490 4.965181 4.308120 0.000000 41 H 4.121335 4.792270 4.305235 4.963644 2.482744 42 H 2.687892 6.995814 8.344947 10.270901 8.876926 43 H 3.386834 5.995789 7.580826 9.721237 9.112352 41 42 43 41 H 0.000000 42 H 6.527231 0.000000 43 H 6.755587 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399288 0.0577968 0.0549705 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2240237640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1792536402 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= -0.000015 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2325 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2885 228. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000217 -0.000000071 -0.000000267 2 9 -0.000000205 0.000000966 0.000000050 3 9 0.000000179 0.000000187 0.000000328 4 8 -0.000000263 0.000000267 -0.000000216 5 1 -0.000000275 0.000000287 -0.000000226 6 7 -0.000000317 0.000000323 -0.000000267 7 7 -0.000000075 0.000000280 -0.000000037 8 7 -0.000000128 0.000000172 -0.000000096 9 7 0.000000075 -0.000000182 -0.000000036 10 7 0.000000494 -0.000000926 0.000000275 11 6 -0.000000221 0.000000464 -0.000000015 12 6 -0.000000331 0.000000254 -0.000000374 13 6 -0.000000067 0.000000053 -0.000000156 14 6 -0.000000149 0.000000011 0.000000152 15 6 -0.000000075 0.000000530 -0.000000013 16 6 -0.000000100 0.000000561 0.000000064 17 6 -0.000000171 0.000000714 0.000000058 18 6 0.000000030 0.000000785 0.000000323 19 6 0.000000173 0.000000567 0.000000409 20 6 0.000000125 0.000000287 0.000000204 21 6 0.000000034 -0.000000051 -0.000000079 22 6 0.000000011 -0.000000103 -0.000000052 23 6 -0.000000131 -0.000000173 -0.000000267 24 6 -0.000000001 -0.000000413 0.000000022 25 6 0.000000133 -0.000000438 -0.000000035 26 6 0.000000082 -0.000000540 -0.000000193 27 6 0.000000146 -0.000000654 -0.000000031 28 6 0.000000322 -0.000000713 0.000000113 29 6 0.000000370 -0.000000562 0.000000257 30 6 0.000000276 -0.000000495 0.000000179 31 6 0.000000382 -0.000000820 0.000000242 32 1 -0.000000171 0.000000499 -0.000000058 33 1 -0.000000389 0.000000205 -0.000000388 34 1 -0.000000292 0.000000560 -0.000000131 35 1 0.000000033 0.000000938 0.000000348 36 1 0.000000131 0.000000005 0.000000162 37 1 -0.000000202 -0.000000364 -0.000000360 38 1 -0.000000057 -0.000000600 -0.000000255 39 1 0.000000114 -0.000000804 -0.000000123 40 1 0.000000481 -0.000000563 0.000000398 41 1 0.000000312 -0.000000327 0.000000259 42 1 0.000000026 -0.000000017 0.000000026 43 1 -0.000000093 -0.000000100 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000024 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 30 DE= 2.27D-11 DEPred=-2.78D-12 R=-8.18D+00 Trust test=-8.18D+00 RLast= 3.80D-05 DXMaxT set to 1.86D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00044 0.00308 0.00548 0.00667 0.01116 Eigenvalues --- 0.01289 0.01470 0.01565 0.01568 0.01793 Eigenvalues --- 0.01823 0.01852 0.01881 0.02015 0.02060 Eigenvalues --- 0.02067 0.02099 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02181 0.02195 0.02200 0.02266 Eigenvalues --- 0.02295 0.02355 0.02400 0.02448 0.02478 Eigenvalues --- 0.02543 0.03876 0.04567 0.05320 0.05495 Eigenvalues --- 0.05630 0.06473 0.06598 0.07197 0.07361 Eigenvalues --- 0.07958 0.08434 0.09202 0.11988 0.12821 Eigenvalues --- 0.15090 0.15611 0.15831 0.15878 0.15959 Eigenvalues --- 0.16000 0.16001 0.16006 0.16016 0.16103 Eigenvalues --- 0.16138 0.16598 0.19215 0.21045 0.22017 Eigenvalues --- 0.22922 0.23109 0.23350 0.23724 0.23918 Eigenvalues --- 0.24021 0.24640 0.24696 0.24790 0.24924 Eigenvalues --- 0.25141 0.25405 0.25632 0.25872 0.26015 Eigenvalues --- 0.27048 0.29673 0.32766 0.33874 0.34343 Eigenvalues --- 0.34438 0.34906 0.35017 0.35262 0.35291 Eigenvalues --- 0.35310 0.35386 0.35435 0.35572 0.35735 Eigenvalues --- 0.35883 0.36077 0.36389 0.37495 0.40352 Eigenvalues --- 0.40901 0.41304 0.41509 0.41734 0.42351 Eigenvalues --- 0.43632 0.43844 0.44685 0.44788 0.45412 Eigenvalues --- 0.45935 0.46547 0.46584 0.46954 0.48521 Eigenvalues --- 0.48883 0.51462 0.52050 0.52263 0.52967 Eigenvalues --- 0.53688 0.54360 0.54988 0.56349 0.57111 Eigenvalues --- 0.59995 0.66703 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.85062545D-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= 4.38070859D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 -0.00000 0.00000 -0.00000 -0.00000 3.35910 R2 3.18383 -0.00000 0.00000 -0.00000 -0.00000 3.18383 R3 2.55126 -0.00000 0.00000 -0.00000 -0.00000 2.55126 R4 2.59843 0.00000 0.00000 0.00000 0.00000 2.59843 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66622 -0.00000 0.00000 -0.00000 -0.00000 2.66622 R7 2.56892 0.00000 0.00000 0.00000 0.00000 2.56892 R8 2.49534 -0.00000 0.00000 -0.00000 -0.00000 2.49534 R9 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R10 2.49494 -0.00000 0.00000 -0.00000 -0.00000 2.49494 R11 2.54412 0.00000 0.00000 0.00000 0.00000 2.54412 R12 2.71895 -0.00000 0.00000 0.00000 0.00000 2.71895 R13 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R14 2.52765 0.00000 0.00000 0.00000 0.00000 2.52765 R15 2.19760 -0.00000 0.00000 0.00000 0.00000 2.19760 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92864 0.00000 0.00000 0.00000 0.00000 2.92864 R19 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.94967 0.00000 0.00000 0.00000 0.00000 2.94967 R22 2.78960 -0.00000 0.00000 -0.00000 -0.00000 2.78960 R23 2.64013 -0.00000 0.00000 0.00000 0.00000 2.64013 R24 2.63681 -0.00000 0.00000 -0.00000 -0.00000 2.63681 R25 2.62403 0.00000 0.00000 0.00000 0.00000 2.62403 R26 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R27 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R28 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R29 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R30 2.58780 -0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.61059 -0.00000 0.00000 0.00000 0.00000 2.61059 R32 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R33 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R34 2.04520 0.00000 0.00000 -0.00000 -0.00000 2.04520 R35 2.77652 -0.00000 0.00000 0.00000 0.00000 2.77652 R36 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.62062 0.00000 0.00000 0.00000 0.00000 2.62062 R39 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R42 2.65059 -0.00000 0.00000 -0.00000 -0.00000 2.65059 R43 2.70195 0.00000 0.00000 0.00000 0.00000 2.70195 R44 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R45 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 A1 1.55089 0.00000 0.00000 0.00000 0.00000 1.55089 A2 1.90252 -0.00000 0.00000 0.00000 0.00000 1.90252 A3 1.78720 -0.00000 0.00000 -0.00000 -0.00000 1.78720 A4 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A5 1.91690 0.00000 0.00000 -0.00000 -0.00000 1.91690 A6 2.11021 -0.00000 0.00000 0.00000 0.00000 2.11021 A7 2.24818 0.00000 0.00000 0.00000 0.00000 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D100 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D101 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D102 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00178 D103 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D105 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.063499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181778 5.335897 7.761240 2 9 0 -0.070638 7.398405 1.243364 3 9 0 2.949316 10.139021 4.856591 4 8 0 2.671188 5.908897 5.075672 5 1 0 1.722841 5.730811 5.011319 6 7 0 4.860602 6.193118 1.575006 7 7 0 4.822799 8.210436 2.599591 8 7 0 4.674670 7.214686 3.501331 9 7 0 1.854298 7.716632 8.778055 10 7 0 -0.039588 9.149983 15.995889 11 6 0 4.933704 7.546027 1.464088 12 6 0 4.688553 6.023962 2.873255 13 6 0 4.381018 7.503714 4.879879 14 6 0 2.871770 7.302369 5.168687 15 6 0 2.036708 8.086506 4.108402 16 6 0 1.298742 7.380028 3.155421 17 6 0 0.635053 8.089797 2.163507 18 6 0 0.638918 9.487410 2.129375 19 6 0 1.403514 10.177847 3.054374 20 6 0 2.100125 9.476334 4.001939 21 6 0 2.507359 7.832874 6.497187 22 6 0 2.169244 7.108077 7.623590 23 6 0 1.770947 5.492954 9.387629 24 6 0 1.639180 6.840142 9.765269 25 6 0 1.281728 7.312724 11.109761 26 6 0 1.202153 6.433719 12.199091 27 6 0 0.861437 6.902115 13.459110 28 6 0 0.596657 8.266366 13.642878 29 6 0 0.676239 9.155324 12.560847 30 6 0 1.017275 8.676423 11.306077 31 6 0 0.245828 8.753561 14.940537 32 1 0 5.080746 8.056511 0.522046 33 1 0 4.571272 5.088598 3.399474 34 1 0 1.273765 6.297042 3.129859 35 1 0 0.003004 9.986733 1.397542 36 1 0 2.506619 8.910655 6.619649 37 1 0 1.628817 4.614687 10.003879 38 1 0 1.414823 5.376910 12.076810 39 1 0 0.802433 6.220282 14.300836 40 1 0 0.469980 10.210070 12.709938 41 1 0 1.081439 9.353580 10.461259 42 1 0 4.671919 8.533930 5.072294 43 1 0 4.946763 6.830842 5.528452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197918 0.000000 3 F 5.665341 5.448532 0.000000 4 O 2.789288 4.941946 4.244914 0.000000 5 H 2.815786 4.493876 4.578263 0.967067 0.000000 6 N 6.795617 5.087223 5.476492 4.138717 4.676272 7 N 6.471520 5.142419 3.510474 4.007179 4.644858 8 N 5.281210 5.258338 3.655859 2.863140 3.632525 9 N 2.609417 7.783201 4.737606 4.200340 4.260173 10 N 9.342974 14.856177 11.575652 11.709146 11.638629 11 C 7.218857 5.011382 4.708554 4.565382 5.117372 12 C 5.536222 5.214935 4.887973 2.988920 3.667793 13 C 4.223544 5.749137 2.999192 2.346336 3.197869 14 C 3.326324 4.906643 2.854823 1.410903 1.953099 15 C 4.574945 3.622545 2.367585 2.465797 2.542256 16 C 5.115837 2.351915 3.637364 2.781222 2.518756 17 C 6.427359 1.350069 4.099736 4.169278 3.854625 18 C 7.164731 2.377483 3.633214 5.061278 4.857213 19 C 6.797408 3.630176 2.374657 4.890457 4.869058 20 C 5.593052 4.079183 1.375031 3.769035 3.897452 21 C 2.817575 5.868346 2.864470 2.397756 2.691086 22 C 1.777561 6.768208 4.177490 2.860396 2.986653 23 C 1.684811 8.564533 6.595816 4.424524 4.383033 24 C 2.563845 8.709650 6.057572 4.891276 4.882383 25 C 3.991307 9.959018 7.061936 6.349139 6.315697 26 C 4.675403 11.071520 8.407981 7.292229 7.240805 27 C 6.054921 12.261302 9.425504 8.633870 8.571998 28 C 6.759728 12.447755 9.286586 9.124602 9.066485 29 C 6.315924 11.477369 8.092595 8.399224 8.355719 30 C 5.008099 10.201719 6.889692 7.015168 6.985588 31 C 8.183558 13.767684 10.531586 10.549410 10.483699 32 H 8.259037 5.243106 5.260049 5.581552 6.069430 33 H 4.979542 5.615278 5.500973 2.663240 3.335272 34 H 4.816428 2.565012 4.533197 2.426857 2.015484 35 H 8.177651 2.593961 4.546314 6.105456 5.842096 36 H 3.766648 6.150902 2.193909 3.379571 3.648622 37 H 2.419781 9.347934 7.665282 5.200841 5.116662 38 H 4.383383 11.120099 8.784300 7.132840 7.081052 39 H 6.741739 13.139551 10.447937 9.417689 9.347827 40 H 7.153840 11.818631 8.235728 9.034790 8.994563 41 H 4.964134 9.493133 5.959714 6.587692 6.575538 42 H 4.864016 6.200158 2.364361 3.300566 4.069184 43 H 3.855560 6.622569 3.922402 2.496644 3.445456 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952539 6.872354 6.004188 0.000000 10 N 15.515050 14.282379 13.493835 7.598581 0.000000 11 C 1.359415 1.320268 2.080203 7.937630 15.442783 12 C 1.320479 2.207619 1.346290 6.764969 14.294435 13 C 3.587457 2.427826 1.438806 4.650315 12.075498 14 C 4.254460 3.351321 2.457277 3.772851 11.363010 15 C 4.239975 3.170831 2.843844 4.687829 12.114221 16 C 4.073489 3.662990 3.397628 5.660032 13.030790 17 C 4.668939 4.212118 4.344433 6.736324 13.889347 18 C 5.383521 4.399617 4.830613 6.986970 13.887204 19 C 5.478873 3.971026 4.436277 6.246704 13.062230 20 C 4.928463 3.313915 3.463227 5.095907 12.187688 21 C 5.696878 4.549183 3.748939 2.375366 9.922050 22 C 6.683257 5.787669 4.825095 1.342505 8.896275 23 C 8.430496 7.923128 6.785607 2.307222 7.766660 24 C 8.824773 7.959904 6.970753 1.337573 6.853777 25 C 10.245653 9.261105 8.331259 2.434714 5.384760 26 C 11.238920 10.412309 9.397835 3.711421 4.830703 27 C 12.558978 11.633282 10.667512 4.854018 3.507136 28 C 12.965845 11.824449 10.981220 5.054738 2.592730 29 C 12.123212 10.831130 10.091004 4.215112 3.508839 30 C 10.753219 9.513257 8.742270 2.830672 4.830689 31 C 14.369740 13.173556 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335646 33 H 2.152292 3.232483 2.131037 6.574013 14.015155 34 H 3.910725 4.066682 3.542064 5.852724 13.243825 35 H 6.165977 5.275470 5.825344 7.940568 14.622370 36 H 6.194729 4.692106 4.159407 2.551456 9.718762 37 H 9.164157 8.829179 7.636776 3.342985 7.697835 38 H 11.082756 10.462353 9.356434 4.068074 5.631214 39 H 13.357254 12.531687 11.515745 5.817783 3.487887 40 H 12.625378 11.187702 10.556997 4.857290 3.490118 41 H 10.160516 8.781251 8.119530 2.471858 5.650689 42 H 4.212603 2.498333 2.051423 4.726482 11.912295 43 H 4.005477 3.239887 2.081007 4.572514 11.824101 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246763 3.194376 1.549768 0.000000 15 C 3.959432 3.579380 2.535866 1.560899 0.000000 16 C 4.012619 3.661878 3.534046 2.556108 1.397095 17 C 4.388994 4.604593 4.664164 3.828061 2.397345 18 C 4.759912 5.380369 5.050112 4.358606 2.798731 19 C 4.681637 5.298967 4.398748 3.859335 2.426029 20 C 4.265670 4.460131 3.140778 2.585124 1.395342 21 C 5.594776 4.600289 2.496924 1.476192 2.447884 22 C 6.765612 5.485245 3.546325 2.560828 3.651224 23 C 8.775000 7.157615 5.583496 4.720726 5.887901 24 C 8.958893 7.580547 5.641369 4.781370 5.806169 25 C 10.316510 9.005965 6.960855 6.150179 7.084333 26 C 11.419369 9.964643 8.051145 7.277963 8.299846 27 C 12.683790 11.290629 9.292609 8.540068 9.498410 28 C 12.948042 11.736984 9.575656 8.827080 9.644291 29 C 11.993911 10.943196 8.686223 7.930815 8.627693 30 C 10.652745 9.572165 7.347519 6.557037 7.293407 31 C 14.319532 13.145639 10.948915 10.222063 10.999426 32 H 1.081507 3.132612 4.448136 5.199960 4.704149 33 H 3.148974 1.079614 2.839117 3.304422 3.989241 34 H 4.210690 3.435287 3.764791 2.778691 2.177570 35 H 5.502116 6.311549 6.120381 5.445839 3.885302 36 H 5.859416 5.208580 2.918845 2.196636 2.684474 37 H 9.614732 7.886307 6.494341 5.669889 6.853944 38 H 11.389357 9.789863 8.069537 7.317940 8.439442 39 H 13.550170 12.071872 10.159129 9.425986 10.435131 40 H 12.389152 11.492615 9.161354 8.431713 8.997254 41 H 9.952702 9.037447 6.742479 5.951812 6.548039 42 H 3.750151 3.337064 1.087655 2.183248 2.841410 43 H 4.126829 2.787078 1.092461 2.158093 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582349 4.727824 5.030540 4.309330 3.015470 22 C 4.560292 5.755869 6.179767 5.557658 4.327792 23 C 6.528739 7.760270 8.361782 7.886275 6.706812 24 C 6.640592 7.768958 8.143428 7.498795 6.354365 25 C 7.954643 9.003194 9.262278 8.550615 7.474766 26 C 9.093558 10.187107 10.537620 9.883566 8.789606 27 C 10.324032 11.360128 11.623087 10.921666 9.879223 28 C 10.548236 11.480794 11.578147 10.789866 9.832200 29 C 9.591727 10.451877 10.436823 9.588926 8.682477 30 C 8.257909 9.169342 9.220234 8.396074 7.427171 31 C 11.911514 12.800179 12.838182 12.027040 11.118172 32 H 4.657880 4.739165 4.935667 4.943155 4.796838 33 H 4.002457 5.101826 6.035404 6.004518 5.071663 34 H 1.083576 2.134423 3.403299 3.883708 3.398720 35 H 3.400586 2.141157 1.090546 2.177854 3.382500 36 H 3.975256 4.902425 4.897297 3.941295 2.708808 37 H 7.393067 8.633389 9.312955 8.904781 7.738284 38 H 9.144241 10.307346 10.791186 10.220248 9.081766 39 H 11.216578 12.281607 12.603386 11.937610 10.879025 40 H 9.999239 10.758718 10.606558 9.700641 8.889600 41 H 7.570825 8.405302 8.344700 7.459564 6.540306 42 H 4.047741 4.995456 5.082813 4.178149 2.940732 43 H 4.386449 5.612367 6.096606 5.466088 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524148 2.222509 1.405308 0.000000 25 C 4.800893 3.603187 2.552771 1.469273 0.000000 26 C 6.014392 4.724958 3.018755 2.505925 1.402006 27 C 7.214136 5.983818 4.403397 3.775339 2.421711 28 C 7.409427 6.328230 5.213245 4.261082 2.792031 29 C 6.470692 5.549486 4.967963 3.755340 2.422280 30 C 5.104641 4.165028 3.792485 2.476446 1.402908 31 C 8.789331 7.742406 6.617578 5.690869 4.221841 32 H 6.509581 7.733583 9.804343 9.937862 11.273219 33 H 4.624567 5.262242 6.622939 7.224156 8.672737 34 H 3.901209 4.653308 6.328778 6.667620 8.044285 35 H 6.075959 7.193256 9.336014 9.088287 10.154441 36 H 1.084716 2.090695 4.459103 3.864505 4.920858 37 H 4.839985 3.489245 1.082275 2.238234 2.936469 38 H 6.193351 4.837071 2.715141 2.744924 2.168011 39 H 8.148876 6.873280 5.060300 4.653573 3.406775 40 H 6.957029 6.195224 5.914511 4.625421 3.407949 41 H 4.478802 3.778620 4.066022 2.666992 2.150759 42 H 2.684608 3.847799 6.023727 5.838702 7.031056 43 H 2.809485 3.490140 5.173876 5.375017 6.694453 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432720 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716417 2.449786 1.429810 2.451447 3.716231 32 H 12.410895 13.656604 13.867492 12.866227 11.540859 33 H 9.518066 10.874190 11.437793 10.753618 9.381778 34 H 9.070544 10.355170 10.717289 9.872707 8.519260 35 H 11.433955 12.479311 12.379836 11.214449 10.046130 36 H 6.242356 7.315674 7.306765 6.221574 4.922969 37 H 2.882685 4.214240 5.257607 5.297440 4.308991 38 H 1.084908 2.131488 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400033 3.878813 3.397021 2.147501 1.084609 42 H 8.200086 9.355281 9.493907 8.510583 7.227502 43 H 7.660107 8.921340 9.318158 8.549572 7.226894 31 32 33 34 35 31 C 0.000000 32 H 15.223508 0.000000 33 H 12.858365 4.165053 0.000000 34 H 12.107157 4.938575 3.522297 0.000000 35 H 13.601190 5.502337 6.990603 4.269611 0.000000 36 H 8.623979 6.673564 5.407443 4.530953 5.890368 37 H 6.588894 10.661479 7.245744 7.085798 10.274784 38 H 4.579219 12.414984 9.238098 8.995247 11.717101 39 H 2.671429 14.544097 11.589847 11.181180 13.465521 40 H 2.673431 13.207637 11.390119 10.379584 11.324232 41 H 4.595889 10.791886 8.957557 7.945366 9.149583 42 H 10.817612 4.593454 3.831289 4.508234 6.116633 43 H 10.694998 5.155998 2.776501 4.419175 7.173898 36 37 38 39 40 36 H 0.000000 37 H 5.538852 0.000000 38 H 6.592418 2.218968 0.000000 39 H 8.315227 4.660975 2.456133 0.000000 40 H 6.551946 6.322497 4.965180 4.308120 0.000000 41 H 4.121321 4.792277 4.305236 4.963644 2.482743 42 H 2.687890 6.995818 8.344981 10.270925 8.876899 43 H 3.386832 5.995795 7.580865 9.721265 9.112327 41 42 43 41 H 0.000000 42 H 6.527198 0.000000 43 H 6.755555 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399286 0.0577968 0.0549706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2240402506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1792701468 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.000039 -0.000022 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2062 655. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2548 369. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 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 -0.000000203 -0.000000102 -0.000000316 2 9 -0.000000192 0.000000984 0.000000076 3 9 0.000000185 0.000000207 0.000000348 4 8 -0.000000190 0.000000232 -0.000000251 5 1 -0.000000293 0.000000291 -0.000000214 6 7 -0.000000336 0.000000361 -0.000000240 7 7 -0.000000072 0.000000320 -0.000000014 8 7 -0.000000194 0.000000164 -0.000000162 9 7 0.000000083 -0.000000194 0.000000005 10 7 0.000000488 -0.000000937 0.000000253 11 6 -0.000000217 0.000000426 -0.000000026 12 6 -0.000000306 0.000000233 -0.000000320 13 6 -0.000000085 0.000000025 -0.000000123 14 6 -0.000000091 0.000000073 -0.000000010 15 6 -0.000000064 0.000000395 0.000000029 16 6 -0.000000148 0.000000554 0.000000027 17 6 -0.000000123 0.000000768 0.000000111 18 6 0.000000021 0.000000777 0.000000334 19 6 0.000000115 0.000000524 0.000000340 20 6 0.000000142 0.000000359 0.000000150 21 6 0.000000034 0.000000007 -0.000000031 22 6 -0.000000036 -0.000000090 -0.000000035 23 6 -0.000000141 -0.000000257 -0.000000237 24 6 0.000000020 -0.000000347 -0.000000071 25 6 0.000000126 -0.000000432 -0.000000011 26 6 0.000000060 -0.000000573 -0.000000117 27 6 0.000000169 -0.000000690 -0.000000042 28 6 0.000000312 -0.000000709 0.000000120 29 6 0.000000357 -0.000000571 0.000000238 30 6 0.000000267 -0.000000441 0.000000180 31 6 0.000000392 -0.000000801 0.000000268 32 1 -0.000000176 0.000000504 -0.000000043 33 1 -0.000000398 0.000000180 -0.000000400 34 1 -0.000000272 0.000000572 -0.000000134 35 1 0.000000064 0.000000933 0.000000378 36 1 0.000000130 0.000000005 0.000000169 37 1 -0.000000203 -0.000000350 -0.000000349 38 1 -0.000000036 -0.000000578 -0.000000258 39 1 0.000000123 -0.000000799 -0.000000118 40 1 0.000000476 -0.000000558 0.000000398 41 1 0.000000307 -0.000000338 0.000000261 42 1 0.000000017 -0.000000012 0.000000030 43 1 -0.000000113 -0.000000113 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000984 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000019 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 DE= -1.96D-11 DEPred=-2.06D-12 R= 9.48D+00 Trust test= 9.48D+00 RLast= 8.72D-05 DXMaxT set to 1.86D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00319 0.00548 0.00668 0.01119 Eigenvalues --- 0.01290 0.01472 0.01562 0.01568 0.01794 Eigenvalues --- 0.01823 0.01850 0.01900 0.02015 0.02059 Eigenvalues --- 0.02066 0.02094 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02181 0.02195 0.02200 0.02260 Eigenvalues --- 0.02291 0.02358 0.02404 0.02450 0.02483 Eigenvalues --- 0.02545 0.03872 0.04569 0.05333 0.05495 Eigenvalues --- 0.05642 0.06484 0.06601 0.07205 0.07367 Eigenvalues --- 0.07925 0.08434 0.09202 0.11969 0.12865 Eigenvalues --- 0.15227 0.15617 0.15814 0.15869 0.15960 Eigenvalues --- 0.16000 0.16002 0.16006 0.16016 0.16104 Eigenvalues --- 0.16139 0.16598 0.19159 0.21020 0.22017 Eigenvalues --- 0.22906 0.23090 0.23361 0.23731 0.23928 Eigenvalues --- 0.24025 0.24647 0.24781 0.24819 0.24932 Eigenvalues --- 0.25181 0.25401 0.25743 0.25871 0.26054 Eigenvalues --- 0.27100 0.29721 0.32721 0.33967 0.34404 Eigenvalues --- 0.34569 0.34912 0.35012 0.35263 0.35291 Eigenvalues --- 0.35311 0.35387 0.35452 0.35579 0.35740 Eigenvalues --- 0.35885 0.36159 0.36392 0.37499 0.40382 Eigenvalues --- 0.40890 0.41311 0.41743 0.41893 0.42358 Eigenvalues --- 0.43767 0.43877 0.44686 0.44885 0.45421 Eigenvalues --- 0.45936 0.46544 0.46617 0.46970 0.48522 Eigenvalues --- 0.48834 0.51452 0.52162 0.52273 0.53072 Eigenvalues --- 0.53631 0.54300 0.55022 0.56339 0.57283 Eigenvalues --- 0.59975 0.66966 1.26304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.01288677D-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: 0.35212 0.64788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 -0.00000 0.00000 -0.00000 0.00000 3.35910 R2 3.18383 0.00000 0.00000 0.00000 0.00000 3.18383 R3 2.55126 -0.00000 0.00000 -0.00000 -0.00000 2.55126 R4 2.59843 0.00000 -0.00000 0.00000 0.00000 2.59843 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66622 -0.00000 0.00000 -0.00000 -0.00000 2.66622 R7 2.56892 0.00000 -0.00000 0.00000 0.00000 2.56892 R8 2.49534 -0.00000 0.00000 -0.00000 -0.00000 2.49534 R9 2.55399 -0.00000 -0.00000 0.00000 -0.00000 2.55399 R10 2.49494 -0.00000 0.00000 -0.00000 -0.00000 2.49494 R11 2.54412 0.00000 -0.00000 0.00000 0.00000 2.54412 R12 2.71895 -0.00000 -0.00000 -0.00000 -0.00000 2.71895 R13 2.53697 -0.00000 0.00000 -0.00000 0.00000 2.53697 R14 2.52765 0.00000 -0.00000 0.00000 -0.00000 2.52765 R15 2.19760 -0.00000 -0.00000 -0.00000 -0.00000 2.19760 R16 2.04375 -0.00000 -0.00000 0.00000 -0.00000 2.04375 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92864 -0.00000 -0.00000 0.00000 -0.00000 2.92864 R19 2.05537 0.00000 -0.00000 0.00000 0.00000 2.05537 R20 2.06445 0.00000 -0.00000 0.00000 0.00000 2.06445 R21 2.94967 0.00000 -0.00000 0.00000 0.00000 2.94967 R22 2.78960 -0.00000 0.00000 -0.00000 -0.00000 2.78960 R23 2.64013 -0.00000 -0.00000 -0.00000 -0.00000 2.64013 R24 2.63681 -0.00000 0.00000 -0.00000 -0.00000 2.63681 R25 2.62403 0.00000 -0.00000 0.00000 0.00000 2.62403 R26 2.04766 0.00000 -0.00000 0.00000 -0.00000 2.04766 R27 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R28 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61639 R29 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R30 2.58780 -0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.61059 0.00000 -0.00000 -0.00000 -0.00000 2.61059 R32 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R33 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R34 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 R35 2.77652 -0.00000 -0.00000 -0.00000 -0.00000 2.77652 R36 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R37 2.65111 -0.00000 -0.00000 -0.00000 -0.00000 2.65111 R38 2.62062 0.00000 -0.00000 0.00000 0.00000 2.62062 R39 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R40 2.64903 -0.00000 0.00000 -0.00000 0.00000 2.64903 R41 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R42 2.65059 0.00000 0.00000 -0.00000 0.00000 2.65059 R43 2.70195 0.00000 -0.00000 0.00000 0.00000 2.70195 R44 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R45 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R46 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 A1 1.55089 -0.00000 -0.00000 0.00000 0.00000 1.55089 A2 1.90252 -0.00000 -0.00000 0.00000 -0.00000 1.90252 A3 1.78720 -0.00000 0.00000 -0.00000 -0.00000 1.78720 A4 1.78470 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.653968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181772 5.335898 7.761239 2 9 0 -0.070636 7.398420 1.243361 3 9 0 2.949326 10.139020 4.856593 4 8 0 2.671180 5.908897 5.075671 5 1 0 1.722832 5.730816 5.011318 6 7 0 4.860596 6.193111 1.575007 7 7 0 4.822803 8.210428 2.599593 8 7 0 4.674668 7.214678 3.501332 9 7 0 1.854298 7.716633 8.778055 10 7 0 -0.039589 9.149981 15.995890 11 6 0 4.933705 7.546020 1.464090 12 6 0 4.688546 6.023954 2.873255 13 6 0 4.381017 7.503707 4.879880 14 6 0 2.871768 7.302368 5.168687 15 6 0 2.036710 8.086509 4.108401 16 6 0 1.298743 7.380035 3.155419 17 6 0 0.635058 8.089808 2.163504 18 6 0 0.638929 9.487420 2.129374 19 6 0 1.403527 10.177854 3.054374 20 6 0 2.100134 9.476337 4.001939 21 6 0 2.507358 7.832874 6.497187 22 6 0 2.169241 7.108077 7.623590 23 6 0 1.770943 5.492955 9.387628 24 6 0 1.639179 6.840143 9.765269 25 6 0 1.281728 7.312725 11.109762 26 6 0 1.202184 6.433723 12.199097 27 6 0 0.861468 6.902119 13.459116 28 6 0 0.596657 8.266365 13.642879 29 6 0 0.676208 9.155319 12.560841 30 6 0 1.017245 8.676419 11.306072 31 6 0 0.245827 8.753559 14.940537 32 1 0 5.080750 8.056504 0.522048 33 1 0 4.571259 5.088591 3.399473 34 1 0 1.273761 6.297049 3.129857 35 1 0 0.003018 9.986747 1.397540 36 1 0 2.506622 8.910654 6.619650 37 1 0 1.628809 4.614688 10.003879 38 1 0 1.414881 5.376920 12.076820 39 1 0 0.802488 6.220289 14.300847 40 1 0 0.469926 10.210061 12.709928 41 1 0 1.081385 9.353572 10.461249 42 1 0 4.671922 8.533922 5.072295 43 1 0 4.946758 6.830832 5.528453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197921 0.000000 3 F 5.665341 5.448532 0.000000 4 O 2.789288 4.941946 4.244914 0.000000 5 H 2.815786 4.493877 4.578263 0.967067 0.000000 6 N 6.795616 5.087220 5.476492 4.138716 4.676272 7 N 6.471519 5.142418 3.510474 4.007179 4.644859 8 N 5.281208 5.258336 3.655860 2.863140 3.632526 9 N 2.609417 7.783203 4.737606 4.200340 4.260172 10 N 9.342973 14.856179 11.575653 11.709145 11.638627 11 C 7.218855 5.011380 4.708555 4.565381 5.117373 12 C 5.536220 5.214932 4.887973 2.988919 3.667793 13 C 4.223542 5.749136 2.999193 2.346336 3.197869 14 C 3.326323 4.906643 2.854823 1.410903 1.953099 15 C 4.574946 3.622545 2.367585 2.465797 2.542257 16 C 5.115840 2.351915 3.637364 2.781222 2.518757 17 C 6.427362 1.350069 4.099736 4.169278 3.854626 18 C 7.164734 2.377483 3.633214 5.061278 4.857214 19 C 6.797410 3.630176 2.374657 4.890457 4.869059 20 C 5.593053 4.079183 1.375031 3.769035 3.897453 21 C 2.817575 5.868346 2.864470 2.397756 2.691085 22 C 1.777561 6.768210 4.177489 2.860396 2.986652 23 C 1.684811 8.564537 6.595816 4.424524 4.383033 24 C 2.563844 8.709653 6.057572 4.891276 4.882382 25 C 3.991306 9.959021 7.061936 6.349139 6.315696 26 C 4.675403 11.071534 8.407977 7.292228 7.240809 27 C 6.054920 12.261314 9.425502 8.633870 8.572000 28 C 6.759727 12.447757 9.286587 9.124602 9.066483 29 C 6.315923 11.477362 8.092600 8.399223 8.355713 30 C 5.008098 10.201712 6.889696 7.015167 6.985582 31 C 8.183558 13.767687 10.531588 10.549409 10.483697 32 H 8.259035 5.243104 5.260050 5.581552 6.069431 33 H 4.979540 5.615275 5.500973 2.663239 3.335272 34 H 4.816430 2.565012 4.533197 2.426857 2.015486 35 H 8.177654 2.593961 4.546314 6.105456 5.842097 36 H 3.766648 6.150902 2.193909 3.379570 3.648620 37 H 2.419782 9.347938 7.665282 5.200841 5.116663 38 H 4.383383 11.120120 8.784293 7.132838 7.081059 39 H 6.741739 13.139570 10.447933 9.417689 9.347832 40 H 7.153839 11.818617 8.235736 9.034789 8.994554 41 H 4.964132 9.493115 5.959723 6.587692 6.575527 42 H 4.864014 6.200158 2.364361 3.300565 4.069184 43 H 3.855557 6.622569 3.922402 2.496644 3.445456 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952538 6.872354 6.004187 0.000000 10 N 15.515050 14.282380 13.493836 7.598581 0.000000 11 C 1.359415 1.320267 2.080203 7.937629 15.442784 12 C 1.320479 2.207619 1.346290 6.764968 14.294434 13 C 3.587457 2.427826 1.438806 4.650314 12.075498 14 C 4.254460 3.351321 2.457277 3.772851 11.363010 15 C 4.239974 3.170831 2.843843 4.687830 12.114223 16 C 4.073487 3.662990 3.397627 5.660033 13.030792 17 C 4.668936 4.212117 4.344431 6.736326 13.889349 18 C 5.383519 4.399616 4.830612 6.986972 13.887207 19 C 5.478871 3.971025 4.436276 6.246706 13.062234 20 C 4.928461 3.313914 3.463226 5.095909 12.187690 21 C 5.696877 4.549183 3.748939 2.375366 9.922050 22 C 6.683256 5.787668 4.825094 1.342506 8.896276 23 C 8.430494 7.923126 6.785605 2.307222 7.766659 24 C 8.824771 7.959903 6.970752 1.337573 6.853776 25 C 10.245652 9.261104 8.331258 2.434714 5.384760 26 C 11.238913 10.412302 9.397827 3.711419 4.830703 27 C 12.558972 11.633275 10.667505 4.854016 3.507136 28 C 12.965844 11.824449 10.981220 5.054738 2.592730 29 C 12.123215 10.831137 10.091010 4.215114 3.508839 30 C 10.753223 9.513264 8.742276 2.830674 4.830689 31 C 14.369739 13.173557 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335647 33 H 2.152292 3.232483 2.131037 6.574012 14.015154 34 H 3.910723 4.066682 3.542063 5.852725 13.243826 35 H 6.165974 5.275469 5.825343 7.940571 14.622374 36 H 6.194729 4.692107 4.159407 2.551456 9.718763 37 H 9.164156 8.829178 7.636774 3.342985 7.697833 38 H 11.082744 10.462339 9.356419 4.068070 5.631215 39 H 13.357245 12.531677 11.515734 5.817781 3.487887 40 H 12.625385 11.187714 10.557008 4.857293 3.490118 41 H 10.160524 8.781265 8.119544 2.471862 5.650689 42 H 4.212603 2.498333 2.051423 4.726481 11.912296 43 H 4.005478 3.239887 2.081007 4.572513 11.824101 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246763 3.194375 1.549768 0.000000 15 C 3.959431 3.579379 2.535865 1.560899 0.000000 16 C 4.012618 3.661876 3.534045 2.556108 1.397095 17 C 4.388993 4.604591 4.664164 3.828061 2.397345 18 C 4.759910 5.380367 5.050112 4.358606 2.798731 19 C 4.681635 5.298965 4.398748 3.859335 2.426029 20 C 4.265669 4.460129 3.140777 2.585124 1.395342 21 C 5.594775 4.600288 2.496924 1.476192 2.447884 22 C 6.765611 5.485244 3.546324 2.560828 3.651225 23 C 8.774999 7.157613 5.583494 4.720726 5.887902 24 C 8.958892 7.580545 5.641367 4.781370 5.806171 25 C 10.316509 9.005963 6.960854 6.150179 7.084334 26 C 11.419362 9.964635 8.051135 7.277961 8.299849 27 C 12.683785 11.290623 9.292601 8.540066 9.498413 28 C 12.948042 11.736983 9.575655 8.827081 9.644292 29 C 11.993916 10.943200 8.686230 7.930817 8.627692 30 C 10.652750 9.572169 7.347527 6.557039 7.293406 31 C 14.319532 13.145638 10.948915 10.222063 10.999427 32 H 1.081507 3.132612 4.448136 5.199959 4.704148 33 H 3.148974 1.079614 2.839117 3.304421 3.989240 34 H 4.210689 3.435285 3.764790 2.778690 2.177570 35 H 5.502113 6.311547 6.120380 5.445839 3.885302 36 H 5.859417 5.208580 2.918845 2.196636 2.684474 37 H 9.614730 7.886306 6.494339 5.669890 6.853946 38 H 11.389345 9.789850 8.069519 7.317935 8.439446 39 H 13.550161 12.071862 10.159117 9.425984 10.435135 40 H 12.389162 11.492623 9.161367 8.431717 8.997253 41 H 9.952713 9.037456 6.742496 5.951817 6.548036 42 H 3.750151 3.337064 1.087655 2.183248 2.841410 43 H 4.126829 2.787078 1.092461 2.158093 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582349 4.727825 5.030541 4.309331 3.015471 22 C 4.560293 5.755871 6.179769 5.557660 4.327793 23 C 6.528742 7.760273 8.361786 7.886278 6.706814 24 C 6.640595 7.768961 8.143431 7.498797 6.354367 25 C 7.954645 9.003197 9.262281 8.550618 7.474768 26 C 9.093565 10.187117 10.537630 9.883572 8.789608 27 C 10.324039 11.360137 11.623096 10.921672 9.879226 28 C 10.548237 11.480796 11.578150 10.789869 9.832202 29 C 9.591723 10.451872 10.436819 9.588926 8.682478 30 C 8.257905 9.169336 9.220230 8.396073 7.427172 31 C 11.911516 12.800181 12.838185 12.027043 11.118174 32 H 4.657879 4.739163 4.935666 4.943154 4.796837 33 H 4.002455 5.101824 6.035402 6.004516 5.071661 34 H 1.083576 2.134423 3.403300 3.883707 3.398720 35 H 3.400586 2.141157 1.090546 2.177854 3.382500 36 H 3.975256 4.902425 4.897297 3.941295 2.708808 37 H 7.393070 8.633392 9.312959 8.904784 7.738285 38 H 9.144252 10.307362 10.791200 10.220256 9.081768 39 H 11.216588 12.281621 12.603399 11.937618 10.879028 40 H 9.999231 10.758708 10.606550 9.700638 8.889601 41 H 7.570815 8.405288 8.344688 7.459558 6.540306 42 H 4.047741 4.995455 5.082812 4.178148 2.940732 43 H 4.386449 5.612367 6.096605 5.466087 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524147 2.222509 1.405308 0.000000 25 C 4.800893 3.603187 2.552771 1.469273 0.000000 26 C 6.014390 4.724957 3.018756 2.505925 1.402006 27 C 7.214134 5.983817 4.403397 3.775339 2.421711 28 C 7.409427 6.328230 5.213244 4.261082 2.792031 29 C 6.470694 5.549487 4.967961 3.755340 2.422280 30 C 5.104643 4.165029 3.792483 2.476446 1.402908 31 C 8.789332 7.742406 6.617576 5.690869 4.221840 32 H 6.509580 7.733582 9.804342 9.937861 11.273218 33 H 4.624566 5.262241 6.622936 7.224153 8.672735 34 H 3.901209 4.653309 6.328780 6.667622 8.044286 35 H 6.075959 7.193258 9.336018 9.088291 10.154445 36 H 1.084716 2.090695 4.459103 3.864504 4.920858 37 H 4.839985 3.489245 1.082275 2.238234 2.936468 38 H 6.193346 4.837068 2.715143 2.744923 2.168011 39 H 8.148873 6.873278 5.060301 4.653573 3.406775 40 H 6.957033 6.195225 5.914509 4.625421 3.407949 41 H 4.478807 3.778623 4.066020 2.666992 2.150759 42 H 2.684608 3.847798 6.023725 5.838700 7.031055 43 H 2.809485 3.490138 5.173872 5.375014 6.694451 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432720 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716417 2.449786 1.429810 2.451447 3.716231 32 H 12.410889 13.656599 13.867492 12.866232 11.540864 33 H 9.518058 10.874183 11.437791 10.753621 9.381782 34 H 9.070552 10.355177 10.717290 9.872702 8.519254 35 H 11.433967 12.479322 12.379840 11.214444 10.046125 36 H 6.242353 7.315671 7.306765 6.221578 4.922973 37 H 2.882686 4.214240 5.257604 5.297437 4.308987 38 H 1.084908 2.131488 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400033 3.878813 3.397021 2.147501 1.084609 42 H 8.200074 9.355272 9.493907 8.510593 7.227513 43 H 7.660093 8.921329 9.318157 8.549581 7.226904 31 32 33 34 35 31 C 0.000000 32 H 15.223508 0.000000 33 H 12.858364 4.165053 0.000000 34 H 12.107157 4.938575 3.522295 0.000000 35 H 13.601194 5.502335 6.990601 4.269611 0.000000 36 H 8.623980 6.673564 5.407443 4.530953 5.890368 37 H 6.588891 10.661478 7.245742 7.085801 10.274788 38 H 4.579220 12.414972 9.238085 8.995260 11.717119 39 H 2.671428 14.544089 11.589838 11.181190 13.465537 40 H 2.673431 13.207647 11.390126 10.379575 11.324222 41 H 4.595889 10.791896 8.957565 7.945354 9.149569 42 H 10.817613 4.593454 3.831289 4.508233 6.116632 43 H 10.694997 5.155998 2.776501 4.419174 7.173898 36 37 38 39 40 36 H 0.000000 37 H 5.538852 0.000000 38 H 6.592411 2.218975 0.000000 39 H 8.315223 4.660976 2.456134 0.000000 40 H 6.551952 6.322492 4.965181 4.308120 0.000000 41 H 4.121330 4.792273 4.305235 4.963644 2.482743 42 H 2.687891 6.995816 8.344960 10.270910 8.876917 43 H 3.386833 5.995792 7.580840 9.721247 9.112344 41 42 43 41 H 0.000000 42 H 6.527220 0.000000 43 H 6.755576 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399288 0.0577968 0.0549706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2240904877 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1793203674 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= -0.000025 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2295 2115. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2871 542. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000000111 -0.000000279 2 9 -0.000000209 0.000000966 0.000000069 3 9 0.000000227 0.000000202 0.000000329 4 8 -0.000000227 0.000000202 -0.000000231 5 1 -0.000000273 0.000000284 -0.000000220 6 7 -0.000000332 0.000000385 -0.000000271 7 7 -0.000000074 0.000000260 -0.000000026 8 7 -0.000000172 0.000000160 -0.000000129 9 7 0.000000098 -0.000000184 -0.000000026 10 7 0.000000490 -0.000000930 0.000000265 11 6 -0.000000200 0.000000437 -0.000000087 12 6 -0.000000307 0.000000251 -0.000000301 13 6 -0.000000093 0.000000021 -0.000000102 14 6 -0.000000096 0.000000153 -0.000000015 15 6 -0.000000055 0.000000352 0.000000037 16 6 -0.000000124 0.000000584 0.000000029 17 6 -0.000000124 0.000000783 0.000000099 18 6 0.000000038 0.000000762 0.000000312 19 6 0.000000117 0.000000560 0.000000326 20 6 0.000000059 0.000000345 0.000000221 21 6 0.000000026 -0.000000003 -0.000000035 22 6 -0.000000045 -0.000000081 -0.000000031 23 6 -0.000000133 -0.000000274 -0.000000269 24 6 0.000000017 -0.000000355 -0.000000040 25 6 0.000000117 -0.000000429 -0.000000005 26 6 0.000000061 -0.000000582 -0.000000113 27 6 0.000000148 -0.000000680 -0.000000033 28 6 0.000000313 -0.000000702 0.000000137 29 6 0.000000367 -0.000000566 0.000000261 30 6 0.000000273 -0.000000434 0.000000178 31 6 0.000000399 -0.000000819 0.000000228 32 1 -0.000000177 0.000000502 -0.000000047 33 1 -0.000000391 0.000000194 -0.000000398 34 1 -0.000000276 0.000000578 -0.000000137 35 1 0.000000060 0.000000925 0.000000387 36 1 0.000000129 -0.000000001 0.000000163 37 1 -0.000000202 -0.000000341 -0.000000358 38 1 -0.000000051 -0.000000583 -0.000000256 39 1 0.000000115 -0.000000801 -0.000000127 40 1 0.000000482 -0.000000560 0.000000394 41 1 0.000000314 -0.000000336 0.000000262 42 1 0.000000023 -0.000000026 0.000000030 43 1 -0.000000111 -0.000000109 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000010 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 DE= -1.82D-12 DEPred=-3.65D-12 R= 4.98D-01 Trust test= 4.98D-01 RLast= 5.64D-05 DXMaxT set to 1.86D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00313 0.00549 0.00654 0.01103 Eigenvalues --- 0.01285 0.01462 0.01565 0.01571 0.01793 Eigenvalues --- 0.01823 0.01852 0.01872 0.02015 0.02059 Eigenvalues --- 0.02066 0.02090 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02180 0.02195 0.02200 0.02270 Eigenvalues --- 0.02299 0.02355 0.02399 0.02449 0.02479 Eigenvalues --- 0.02545 0.03868 0.04576 0.05336 0.05498 Eigenvalues --- 0.05633 0.06474 0.06601 0.07206 0.07354 Eigenvalues --- 0.07906 0.08434 0.09202 0.11907 0.12826 Eigenvalues --- 0.15030 0.15615 0.15823 0.15854 0.15960 Eigenvalues --- 0.16000 0.16002 0.16006 0.16016 0.16101 Eigenvalues --- 0.16139 0.16577 0.19019 0.21071 0.22010 Eigenvalues --- 0.22913 0.23095 0.23363 0.23732 0.23910 Eigenvalues --- 0.24022 0.24642 0.24681 0.24798 0.24922 Eigenvalues --- 0.25154 0.25414 0.25541 0.25869 0.26019 Eigenvalues --- 0.27030 0.29723 0.32633 0.33906 0.34407 Eigenvalues --- 0.34479 0.34907 0.35019 0.35265 0.35291 Eigenvalues --- 0.35310 0.35387 0.35444 0.35572 0.35745 Eigenvalues --- 0.35883 0.36099 0.36391 0.37473 0.40205 Eigenvalues --- 0.40890 0.41289 0.41588 0.41759 0.42353 Eigenvalues --- 0.43484 0.43784 0.44683 0.44733 0.45404 Eigenvalues --- 0.45925 0.46510 0.46588 0.46948 0.48545 Eigenvalues --- 0.48733 0.51458 0.52103 0.52271 0.52881 Eigenvalues --- 0.53607 0.54263 0.55025 0.56333 0.57201 Eigenvalues --- 0.59986 0.67028 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.24191984D-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= 4.57193383D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 0.00000 0.00000 -0.00000 -0.00000 3.35910 R2 3.18383 -0.00000 0.00000 -0.00000 -0.00000 3.18383 R3 2.55126 -0.00000 0.00000 -0.00000 -0.00000 2.55126 R4 2.59843 0.00000 0.00000 0.00000 0.00000 2.59843 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66622 -0.00000 0.00000 0.00000 0.00000 2.66622 R7 2.56892 0.00000 0.00000 0.00000 0.00000 2.56892 R8 2.49534 -0.00000 0.00000 0.00000 0.00000 2.49534 R9 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R10 2.49494 -0.00000 0.00000 -0.00000 -0.00000 2.49494 R11 2.54412 -0.00000 0.00000 -0.00000 -0.00000 2.54412 R12 2.71895 -0.00000 0.00000 0.00000 0.00000 2.71895 R13 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R14 2.52765 0.00000 0.00000 0.00000 0.00000 2.52765 R15 2.19760 -0.00000 0.00000 0.00000 0.00000 2.19760 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92864 -0.00000 0.00000 -0.00000 -0.00000 2.92864 R19 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.94967 0.00000 0.00000 0.00000 0.00000 2.94967 R22 2.78960 -0.00000 0.00000 -0.00000 -0.00000 2.78960 R23 2.64013 -0.00000 0.00000 -0.00000 -0.00000 2.64013 R24 2.63681 -0.00000 0.00000 -0.00000 -0.00000 2.63681 R25 2.62403 0.00000 0.00000 -0.00000 -0.00000 2.62403 R26 2.04766 -0.00000 0.00000 0.00000 0.00000 2.04766 R27 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R28 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R29 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R30 2.58780 0.00000 0.00000 0.00000 0.00000 2.58780 R31 2.61059 0.00000 0.00000 0.00000 0.00000 2.61059 R32 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R33 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R34 2.04520 0.00000 0.00000 -0.00000 -0.00000 2.04520 R35 2.77652 0.00000 0.00000 0.00000 0.00000 2.77652 R36 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.62062 0.00000 0.00000 -0.00000 -0.00000 2.62062 R39 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R42 2.65059 -0.00000 0.00000 -0.00000 -0.00000 2.65059 R43 2.70195 0.00000 0.00000 -0.00000 -0.00000 2.70195 R44 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R45 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 A1 1.55089 0.00000 0.00000 0.00000 0.00000 1.55089 A2 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A3 1.78720 -0.00000 0.00000 0.00000 0.00000 1.78720 A4 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A5 1.91690 -0.00000 0.00000 -0.00000 -0.00000 1.91690 A6 2.11021 -0.00000 0.00000 0.00000 0.00000 2.11021 A7 2.24818 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.129462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181782 5.335897 7.761241 2 9 0 -0.070637 7.398395 1.243364 3 9 0 2.949308 10.139022 4.856590 4 8 0 2.671193 5.908897 5.075673 5 1 0 1.722847 5.730808 5.011319 6 7 0 4.860605 6.193123 1.575006 7 7 0 4.822797 8.210441 2.599591 8 7 0 4.674670 7.214691 3.501331 9 7 0 1.854297 7.716632 8.778055 10 7 0 -0.039585 9.149985 15.995890 11 6 0 4.933703 7.546033 1.464087 12 6 0 4.688556 6.023967 2.873255 13 6 0 4.381018 7.503719 4.879879 14 6 0 2.871771 7.302369 5.168687 15 6 0 2.036706 8.086504 4.108402 16 6 0 1.298743 7.380023 3.155421 17 6 0 0.635052 8.089790 2.163506 18 6 0 0.638913 9.487402 2.129374 19 6 0 1.403507 10.177842 3.054373 20 6 0 2.100119 9.476332 4.001938 21 6 0 2.507359 7.832875 6.497187 22 6 0 2.169245 7.108076 7.623590 23 6 0 1.770950 5.492954 9.387629 24 6 0 1.639180 6.840142 9.765270 25 6 0 1.281728 7.312724 11.109762 26 6 0 1.202133 6.433715 12.199087 27 6 0 0.861417 6.902112 13.459107 28 6 0 0.596658 8.266367 13.642879 29 6 0 0.676259 9.155328 12.560851 30 6 0 1.017295 8.676426 11.306081 31 6 0 0.245829 8.753562 14.940537 32 1 0 5.080743 8.056516 0.522045 33 1 0 4.571278 5.088603 3.399474 34 1 0 1.273769 6.297037 3.129860 35 1 0 0.002997 9.986723 1.397541 36 1 0 2.506617 8.910655 6.619649 37 1 0 1.628822 4.614687 10.003880 38 1 0 1.414786 5.376904 12.076804 39 1 0 0.802397 6.220276 14.300830 40 1 0 0.470017 10.210077 12.709945 41 1 0 1.081474 9.353585 10.461266 42 1 0 4.671916 8.533937 5.072292 43 1 0 4.946766 6.830850 5.528452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197917 0.000000 3 F 5.665342 5.448532 0.000000 4 O 2.789288 4.941946 4.244914 0.000000 5 H 2.815785 4.493875 4.578263 0.967067 0.000000 6 N 6.795618 5.087221 5.476492 4.138716 4.676271 7 N 6.471522 5.142418 3.510474 4.007179 4.644858 8 N 5.281211 5.258336 3.655860 2.863140 3.632525 9 N 2.609417 7.783201 4.737606 4.200340 4.260173 10 N 9.342975 14.856179 11.575650 11.709146 11.638631 11 C 7.218858 5.011381 4.708555 4.565382 5.117371 12 C 5.536223 5.214933 4.887973 2.988920 3.667792 13 C 4.223546 5.749136 2.999192 2.346336 3.197869 14 C 3.326324 4.906643 2.854823 1.410903 1.953099 15 C 4.574944 3.622545 2.367585 2.465797 2.542256 16 C 5.115836 2.351915 3.637364 2.781222 2.518755 17 C 6.427358 1.350069 4.099736 4.169278 3.854624 18 C 7.164730 2.377483 3.633214 5.061278 4.857212 19 C 6.797407 3.630176 2.374657 4.890457 4.869058 20 C 5.593052 4.079183 1.375031 3.769035 3.897452 21 C 2.817575 5.868346 2.864470 2.397756 2.691086 22 C 1.777561 6.768208 4.177489 2.860396 2.986654 23 C 1.684811 8.564531 6.595816 4.424524 4.383033 24 C 2.563845 8.709650 6.057572 4.891276 4.882383 25 C 3.991307 9.959018 7.061936 6.349139 6.315698 26 C 4.675403 11.071514 8.407983 7.292229 7.240803 27 C 6.054921 12.261296 9.425506 8.633871 8.571997 28 C 6.759729 12.447756 9.286585 9.124603 9.066487 29 C 6.315925 11.477377 8.092591 8.399224 8.355723 30 C 5.008099 10.201727 6.889688 7.015168 6.985592 31 C 8.183559 13.767686 10.531585 10.549410 10.483701 32 H 8.259037 5.243105 5.260050 5.581552 6.069429 33 H 4.979543 5.615276 5.500973 2.663239 3.335271 34 H 4.816427 2.565012 4.533197 2.426857 2.015483 35 H 8.177650 2.593961 4.546314 6.105456 5.842096 36 H 3.766649 6.150903 2.193909 3.379570 3.648622 37 H 2.419781 9.347932 7.665282 5.200840 5.116662 38 H 4.383383 11.120087 8.784305 7.132840 7.081047 39 H 6.741740 13.139542 10.447940 9.417689 9.347824 40 H 7.153841 11.818643 8.235722 9.034790 8.994569 41 H 4.964134 9.493147 5.959707 6.587693 6.575545 42 H 4.864017 6.200158 2.364361 3.300565 4.069184 43 H 3.855562 6.622569 3.922402 2.496644 3.445457 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952539 6.872355 6.004188 0.000000 10 N 15.515050 14.282378 13.493835 7.598581 0.000000 11 C 1.359415 1.320267 2.080203 7.937630 15.442783 12 C 1.320479 2.207619 1.346290 6.764969 14.294435 13 C 3.587457 2.427826 1.438806 4.650315 12.075497 14 C 4.254460 3.351321 2.457277 3.772851 11.363010 15 C 4.239975 3.170831 2.843843 4.687829 12.114221 16 C 4.073488 3.662990 3.397627 5.660032 13.030791 17 C 4.668937 4.212117 4.344432 6.736324 13.889348 18 C 5.383520 4.399616 4.830613 6.986970 13.887205 19 C 5.478872 3.971025 4.436276 6.246704 13.062230 20 C 4.928462 3.313915 3.463227 5.095907 12.187687 21 C 5.696878 4.549183 3.748939 2.375366 9.922049 22 C 6.683257 5.787670 4.825096 1.342505 8.896275 23 C 8.430497 7.923129 6.785608 2.307221 7.766661 24 C 8.824773 7.959905 6.970754 1.337573 6.853777 25 C 10.245654 9.261105 8.331260 2.434714 5.384761 26 C 11.238923 10.412315 9.397841 3.711422 4.830703 27 C 12.558981 11.633286 10.667516 4.854018 3.507136 28 C 12.965845 11.824449 10.981220 5.054738 2.592730 29 C 12.123209 10.831126 10.090999 4.215111 3.508839 30 C 10.753216 9.513252 8.742265 2.830670 4.830689 31 C 14.369739 13.173555 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335645 33 H 2.152292 3.232483 2.131037 6.574013 14.015155 34 H 3.910723 4.066681 3.542063 5.852724 13.243827 35 H 6.165975 5.275469 5.825343 7.940568 14.622371 36 H 6.194729 4.692106 4.159406 2.551456 9.718761 37 H 9.164158 8.829180 7.636777 3.342985 7.697837 38 H 11.082763 10.462363 9.356444 4.068076 5.631214 39 H 13.357259 12.531694 11.515752 5.817784 3.487887 40 H 12.625373 11.187694 10.556989 4.857289 3.490118 41 H 10.160510 8.781242 8.119521 2.471856 5.650689 42 H 4.212603 2.498333 2.051423 4.726483 11.912293 43 H 4.005478 3.239887 2.081007 4.572515 11.824100 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246763 3.194375 1.549768 0.000000 15 C 3.959431 3.579379 2.535866 1.560899 0.000000 16 C 4.012618 3.661877 3.534045 2.556108 1.397095 17 C 4.388993 4.604592 4.664164 3.828062 2.397345 18 C 4.759910 5.380368 5.050112 4.358606 2.798731 19 C 4.681636 5.298966 4.398748 3.859335 2.426029 20 C 4.265670 4.460130 3.140777 2.585124 1.395342 21 C 5.594776 4.600288 2.496924 1.476192 2.447884 22 C 6.765612 5.485245 3.546326 2.560828 3.651224 23 C 8.775001 7.157616 5.583498 4.720727 5.887900 24 C 8.958894 7.580548 5.641370 4.781370 5.806169 25 C 10.316510 9.005966 6.960856 6.150179 7.084333 26 C 11.419373 9.964647 8.051151 7.277965 8.299844 27 C 12.683794 11.290633 9.292614 8.540069 9.498409 28 C 12.948042 11.736984 9.575656 8.827080 9.644291 29 C 11.993907 10.943193 8.686218 7.930814 8.627694 30 C 10.652741 9.572161 7.347514 6.557036 7.293408 31 C 14.319531 13.145638 10.948915 10.222063 10.999425 32 H 1.081507 3.132612 4.448136 5.199960 4.704149 33 H 3.148974 1.079614 2.839117 3.304421 3.989240 34 H 4.210689 3.435285 3.764790 2.778691 2.177570 35 H 5.502114 6.311548 6.120380 5.445839 3.885302 36 H 5.859416 5.208580 2.918844 2.196636 2.684475 37 H 9.614732 7.886308 6.494342 5.669889 6.853944 38 H 11.389366 9.789871 8.069548 7.317944 8.439440 39 H 13.550176 12.071878 10.159137 9.425988 10.435129 40 H 12.389146 11.492609 9.161345 8.431711 8.997256 41 H 9.952695 9.037440 6.742468 5.951810 6.548042 42 H 3.750151 3.337064 1.087655 2.183248 2.841410 43 H 4.126829 2.787078 1.092461 2.158093 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582349 4.727825 5.030540 4.309330 3.015471 22 C 4.560292 5.755869 6.179767 5.557658 4.327791 23 C 6.528738 7.760269 8.361781 7.886274 6.706812 24 C 6.640592 7.768957 8.143428 7.498794 6.354365 25 C 7.954643 9.003194 9.262278 8.550615 7.474766 26 C 9.093554 10.187102 10.537615 9.883564 8.789605 27 C 10.324029 11.360124 11.623083 10.921664 9.879222 28 C 10.548237 11.480795 11.578147 10.789865 9.832200 29 C 9.591731 10.451882 10.436828 9.588928 8.682477 30 C 8.257914 9.169348 9.220239 8.396077 7.427171 31 C 11.911515 12.800180 12.838182 12.027039 11.118171 32 H 4.657879 4.739164 4.935666 4.943155 4.796838 33 H 4.002455 5.101824 6.035402 6.004517 5.071662 34 H 1.083576 2.134423 3.403299 3.883707 3.398720 35 H 3.400586 2.141157 1.090546 2.177854 3.382500 36 H 3.975257 4.902427 4.897298 3.941296 2.708808 37 H 7.393066 8.633388 9.312954 8.904780 7.738283 38 H 9.144234 10.307338 10.791178 10.220244 9.081765 39 H 11.216573 12.281600 12.603379 11.937606 10.879023 40 H 9.999245 10.758728 10.606566 9.700645 8.889600 41 H 7.570834 8.405313 8.344710 7.459569 6.540308 42 H 4.047741 4.995455 5.082812 4.178148 2.940732 43 H 4.386449 5.612367 6.096605 5.466087 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381463 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524148 2.222509 1.405308 0.000000 25 C 4.800893 3.603187 2.552771 1.469274 0.000000 26 C 6.014394 4.724959 3.018755 2.505925 1.402006 27 C 7.214137 5.983818 4.403397 3.775339 2.421711 28 C 7.409427 6.328230 5.213246 4.261082 2.792031 29 C 6.470690 5.549485 4.967964 3.755340 2.422281 30 C 5.104639 4.165027 3.792486 2.476446 1.402908 31 C 8.789331 7.742406 6.617579 5.690870 4.221841 32 H 6.509581 7.733583 9.804344 9.937863 11.273220 33 H 4.624566 5.262242 6.622940 7.224156 8.672738 34 H 3.901209 4.653308 6.328777 6.667620 8.044285 35 H 6.075959 7.193256 9.336012 9.088287 10.154440 36 H 1.084716 2.090695 4.459103 3.864505 4.920858 37 H 4.839985 3.489244 1.082275 2.238234 2.936470 38 H 6.193354 4.837073 2.715140 2.744924 2.168012 39 H 8.148878 6.873281 5.060300 4.653573 3.406775 40 H 6.957026 6.195222 5.914512 4.625421 3.407949 41 H 4.478798 3.778619 4.066024 2.666992 2.150759 42 H 2.684608 3.847800 6.023729 5.838704 7.031057 43 H 2.809485 3.490141 5.173878 5.375019 6.694454 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432720 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716417 2.449786 1.429810 2.451447 3.716231 32 H 12.410899 13.656607 13.867492 12.866224 11.540855 33 H 9.518070 10.874193 11.437793 10.753615 9.381775 34 H 9.070540 10.355167 10.717290 9.872712 8.519265 35 H 11.433949 12.479306 12.379837 11.214455 10.046136 36 H 6.242358 7.315675 7.306764 6.221571 4.922966 37 H 2.882684 4.214240 5.257608 5.297443 4.308993 38 H 1.084908 2.131487 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400032 3.878813 3.397021 2.147501 1.084609 42 H 8.200093 9.355287 9.493907 8.510576 7.227495 43 H 7.660115 8.921347 9.318158 8.549565 7.226887 31 32 33 34 35 31 C 0.000000 32 H 15.223507 0.000000 33 H 12.858365 4.165053 0.000000 34 H 12.107158 4.938574 3.522295 0.000000 35 H 13.601191 5.502336 6.990601 4.269611 0.000000 36 H 8.623979 6.673564 5.407442 4.530954 5.890369 37 H 6.588895 10.661479 7.245744 7.085797 10.274783 38 H 4.579219 12.414992 9.238106 8.995240 11.717092 39 H 2.671429 14.544103 11.589853 11.181174 13.465513 40 H 2.673431 13.207631 11.390114 10.379592 11.324243 41 H 4.595889 10.791879 8.957550 7.945375 9.149595 42 H 10.817612 4.593454 3.831289 4.508233 6.116632 43 H 10.694997 5.155998 2.776501 4.419174 7.173898 36 37 38 39 40 36 H 0.000000 37 H 5.538852 0.000000 38 H 6.592422 2.218964 0.000000 39 H 8.315229 4.660974 2.456133 0.000000 40 H 6.551941 6.322500 4.965180 4.308120 0.000000 41 H 4.121315 4.792280 4.305236 4.963643 2.482743 42 H 2.687889 6.995820 8.344995 10.270935 8.876888 43 H 3.386832 5.995797 7.580881 9.721276 9.112315 41 42 43 41 H 0.000000 42 H 6.527184 0.000000 43 H 6.755541 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399287 0.0577968 0.0549706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2240573970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1792872959 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3187 1120. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3296 240. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 5 cycles NFock= 5 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 -0.000000203 -0.000000086 -0.000000344 2 9 -0.000000195 0.000000978 0.000000060 3 9 0.000000142 0.000000174 0.000000307 4 8 -0.000000197 0.000000218 -0.000000258 5 1 -0.000000303 0.000000292 -0.000000211 6 7 -0.000000334 0.000000373 -0.000000255 7 7 -0.000000086 0.000000339 0.000000018 8 7 -0.000000176 0.000000169 -0.000000204 9 7 0.000000063 -0.000000219 0.000000023 10 7 0.000000483 -0.000000938 0.000000251 11 6 -0.000000218 0.000000379 -0.000000026 12 6 -0.000000309 0.000000240 -0.000000289 13 6 -0.000000070 0.000000034 -0.000000096 14 6 -0.000000089 0.000000074 -0.000000049 15 6 -0.000000056 0.000000393 0.000000057 16 6 -0.000000178 0.000000531 0.000000015 17 6 -0.000000119 0.000000771 0.000000142 18 6 0.000000015 0.000000766 0.000000313 19 6 0.000000125 0.000000529 0.000000365 20 6 0.000000198 0.000000411 0.000000177 21 6 0.000000018 0.000000012 0.000000019 22 6 -0.000000013 -0.000000088 -0.000000036 23 6 -0.000000137 -0.000000276 -0.000000222 24 6 0.000000023 -0.000000294 -0.000000103 25 6 0.000000131 -0.000000436 -0.000000015 26 6 0.000000057 -0.000000568 -0.000000098 27 6 0.000000176 -0.000000700 -0.000000061 28 6 0.000000310 -0.000000704 0.000000109 29 6 0.000000357 -0.000000582 0.000000241 30 6 0.000000263 -0.000000437 0.000000179 31 6 0.000000397 -0.000000794 0.000000278 32 1 -0.000000175 0.000000508 -0.000000040 33 1 -0.000000395 0.000000175 -0.000000412 34 1 -0.000000264 0.000000567 -0.000000133 35 1 0.000000059 0.000000944 0.000000374 36 1 0.000000129 0.000000004 0.000000166 37 1 -0.000000205 -0.000000353 -0.000000340 38 1 -0.000000032 -0.000000582 -0.000000266 39 1 0.000000123 -0.000000799 -0.000000117 40 1 0.000000475 -0.000000557 0.000000398 41 1 0.000000307 -0.000000340 0.000000260 42 1 0.000000024 -0.000000011 0.000000029 43 1 -0.000000120 -0.000000117 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000978 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 33 DE= -2.18D-11 DEPred=-2.13D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 9.33D-05 DXMaxT set to 1.86D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00319 0.00549 0.00670 0.01116 Eigenvalues --- 0.01288 0.01466 0.01565 0.01568 0.01794 Eigenvalues --- 0.01824 0.01850 0.01900 0.02015 0.02059 Eigenvalues --- 0.02066 0.02088 0.02123 0.02128 0.02165 Eigenvalues --- 0.02168 0.02181 0.02195 0.02200 0.02260 Eigenvalues --- 0.02291 0.02358 0.02405 0.02451 0.02485 Eigenvalues --- 0.02549 0.03872 0.04576 0.05349 0.05500 Eigenvalues --- 0.05649 0.06491 0.06588 0.07214 0.07367 Eigenvalues --- 0.07875 0.08434 0.09203 0.11936 0.12868 Eigenvalues --- 0.15239 0.15619 0.15809 0.15862 0.15961 Eigenvalues --- 0.16000 0.16003 0.16006 0.16017 0.16103 Eigenvalues --- 0.16139 0.16615 0.19059 0.21035 0.22015 Eigenvalues --- 0.22906 0.23083 0.23368 0.23739 0.23938 Eigenvalues --- 0.24030 0.24663 0.24780 0.24831 0.24930 Eigenvalues --- 0.25183 0.25417 0.25734 0.25870 0.26064 Eigenvalues --- 0.27094 0.29802 0.32632 0.33958 0.34406 Eigenvalues --- 0.34591 0.34915 0.35015 0.35264 0.35291 Eigenvalues --- 0.35311 0.35387 0.35456 0.35581 0.35748 Eigenvalues --- 0.35891 0.36165 0.36389 0.37507 0.40305 Eigenvalues --- 0.40893 0.41302 0.41755 0.41898 0.42358 Eigenvalues --- 0.43772 0.43789 0.44684 0.44841 0.45412 Eigenvalues --- 0.45922 0.46521 0.46615 0.46963 0.48544 Eigenvalues --- 0.48697 0.51460 0.52213 0.52302 0.53049 Eigenvalues --- 0.53560 0.54214 0.55062 0.56338 0.57389 Eigenvalues --- 0.59985 0.66988 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.42354480D-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: 0.33245 0.66755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 -0.00000 0.00000 -0.00000 0.00000 3.35910 R2 3.18383 0.00000 0.00000 0.00000 0.00000 3.18383 R3 2.55126 -0.00000 0.00000 -0.00000 0.00000 2.55126 R4 2.59843 -0.00000 -0.00000 0.00000 -0.00000 2.59843 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66622 -0.00000 -0.00000 -0.00000 -0.00000 2.66622 R7 2.56892 0.00000 -0.00000 0.00000 -0.00000 2.56892 R8 2.49534 -0.00000 -0.00000 -0.00000 -0.00000 2.49534 R9 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R10 2.49494 -0.00000 0.00000 -0.00000 0.00000 2.49494 R11 2.54412 0.00000 0.00000 0.00000 0.00000 2.54412 R12 2.71895 -0.00000 -0.00000 -0.00000 -0.00000 2.71895 R13 2.53697 -0.00000 0.00000 -0.00000 0.00000 2.53697 R14 2.52765 -0.00000 -0.00000 0.00000 -0.00000 2.52765 R15 2.19760 -0.00000 -0.00000 -0.00000 -0.00000 2.19760 R16 2.04375 -0.00000 -0.00000 0.00000 -0.00000 2.04375 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92864 -0.00000 0.00000 -0.00000 -0.00000 2.92864 R19 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R20 2.06445 -0.00000 -0.00000 0.00000 0.00000 2.06445 R21 2.94967 -0.00000 -0.00000 0.00000 -0.00000 2.94967 R22 2.78960 -0.00000 0.00000 -0.00000 0.00000 2.78960 R23 2.64013 0.00000 0.00000 -0.00000 0.00000 2.64013 R24 2.63681 0.00000 0.00000 -0.00000 -0.00000 2.63681 R25 2.62403 0.00000 0.00000 0.00000 0.00000 2.62403 R26 2.04766 0.00000 -0.00000 -0.00000 -0.00000 2.04766 R27 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R28 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R29 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R30 2.58780 -0.00000 -0.00000 -0.00000 -0.00000 2.58780 R31 2.61059 -0.00000 -0.00000 0.00000 -0.00000 2.61059 R32 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R33 2.65565 0.00000 -0.00000 0.00000 -0.00000 2.65565 R34 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 R35 2.77652 -0.00000 -0.00000 0.00000 -0.00000 2.77652 R36 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R37 2.65111 -0.00000 -0.00000 0.00000 -0.00000 2.65111 R38 2.62062 -0.00000 0.00000 0.00000 0.00000 2.62062 R39 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R40 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R41 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R42 2.65059 -0.00000 0.00000 -0.00000 0.00000 2.65059 R43 2.70195 0.00000 0.00000 0.00000 0.00000 2.70195 R44 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R45 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R46 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 A1 1.55089 -0.00000 -0.00000 0.00000 0.00000 1.55089 A2 1.90252 -0.00000 -0.00000 -0.00000 -0.00000 1.90252 A3 1.78720 -0.00000 -0.00000 -0.00000 -0.00000 1.78720 A4 1.78470 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.988474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181775 5.335897 7.761240 2 9 0 -0.070636 7.398411 1.243362 3 9 0 2.949320 10.139021 4.856592 4 8 0 2.671185 5.908898 5.075671 5 1 0 1.722837 5.730813 5.011319 6 7 0 4.860599 6.193115 1.575006 7 7 0 4.822801 8.210432 2.599593 8 7 0 4.674668 7.214683 3.501331 9 7 0 1.854298 7.716633 8.778055 10 7 0 -0.039588 9.149982 15.995890 11 6 0 4.933704 7.546024 1.464089 12 6 0 4.688549 6.023958 2.873255 13 6 0 4.381017 7.503711 4.879880 14 6 0 2.871769 7.302368 5.168687 15 6 0 2.036709 8.086507 4.108401 16 6 0 1.298743 7.380031 3.155420 17 6 0 0.635056 8.089802 2.163505 18 6 0 0.638924 9.487414 2.129374 19 6 0 1.403520 10.177850 3.054373 20 6 0 2.100129 9.476336 4.001938 21 6 0 2.507358 7.832874 6.497187 22 6 0 2.169242 7.108077 7.623590 23 6 0 1.770945 5.492954 9.387628 24 6 0 1.639180 6.840143 9.765269 25 6 0 1.281728 7.312724 11.109762 26 6 0 1.202167 6.433721 12.199094 27 6 0 0.861451 6.902117 13.459113 28 6 0 0.596657 8.266365 13.642879 29 6 0 0.676225 9.155322 12.560845 30 6 0 1.017262 8.676421 11.306075 31 6 0 0.245828 8.753560 14.940537 32 1 0 5.080748 8.056508 0.522047 33 1 0 4.571264 5.088595 3.399473 34 1 0 1.273764 6.297045 3.129858 35 1 0 0.003011 9.986738 1.397540 36 1 0 2.506620 8.910655 6.619650 37 1 0 1.628813 4.614688 10.003879 38 1 0 1.414849 5.376914 12.076815 39 1 0 0.802458 6.220285 14.300842 40 1 0 0.469956 10.210066 12.709934 41 1 0 1.081415 9.353576 10.461255 42 1 0 4.671919 8.533927 5.072294 43 1 0 4.946761 6.830838 5.528453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197920 0.000000 3 F 5.665341 5.448532 0.000000 4 O 2.789288 4.941946 4.244914 0.000000 5 H 2.815785 4.493877 4.578263 0.967067 0.000000 6 N 6.795616 5.087219 5.476492 4.138716 4.676272 7 N 6.471520 5.142418 3.510475 4.007179 4.644859 8 N 5.281209 5.258336 3.655860 2.863140 3.632526 9 N 2.609417 7.783203 4.737606 4.200340 4.260172 10 N 9.342974 14.856179 11.575652 11.709146 11.638628 11 C 7.218856 5.011380 4.708555 4.565381 5.117373 12 C 5.536220 5.214931 4.887973 2.988919 3.667792 13 C 4.223543 5.749136 2.999193 2.346336 3.197869 14 C 3.326324 4.906643 2.854823 1.410903 1.953099 15 C 4.574946 3.622544 2.367585 2.465797 2.542257 16 C 5.115839 2.351915 3.637364 2.781222 2.518757 17 C 6.427361 1.350069 4.099736 4.169278 3.854625 18 C 7.164733 2.377483 3.633214 5.061278 4.857214 19 C 6.797409 3.630176 2.374657 4.890457 4.869059 20 C 5.593053 4.079183 1.375031 3.769035 3.897452 21 C 2.817575 5.868346 2.864470 2.397756 2.691085 22 C 1.777561 6.768210 4.177489 2.860396 2.986652 23 C 1.684811 8.564536 6.595816 4.424524 4.383033 24 C 2.563844 8.709652 6.057572 4.891276 4.882382 25 C 3.991307 9.959020 7.061936 6.349139 6.315697 26 C 4.675403 11.071527 8.407979 7.292228 7.240807 27 C 6.054920 12.261308 9.425503 8.633870 8.571999 28 C 6.759728 12.447757 9.286587 9.124602 9.066484 29 C 6.315924 11.477367 8.092597 8.399223 8.355716 30 C 5.008098 10.201717 6.889693 7.015168 6.985585 31 C 8.183558 13.767687 10.531586 10.549409 10.483698 32 H 8.259036 5.243104 5.260050 5.581552 6.069430 33 H 4.979540 5.615274 5.500973 2.663239 3.335271 34 H 4.816429 2.565012 4.533197 2.426857 2.015485 35 H 8.177653 2.593961 4.546314 6.105456 5.842097 36 H 3.766648 6.150902 2.193909 3.379570 3.648621 37 H 2.419781 9.347936 7.665282 5.200841 5.116662 38 H 4.383383 11.120109 8.784297 7.132839 7.081055 39 H 6.741739 13.139561 10.447935 9.417689 9.347829 40 H 7.153839 11.818626 8.235731 9.034789 8.994559 41 H 4.964133 9.493126 5.959717 6.587692 6.575533 42 H 4.864015 6.200157 2.364361 3.300565 4.069184 43 H 3.855559 6.622568 3.922402 2.496644 3.445456 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952538 6.872354 6.004187 0.000000 10 N 15.515050 14.282380 13.493835 7.598581 0.000000 11 C 1.359415 1.320267 2.080203 7.937629 15.442783 12 C 1.320479 2.207619 1.346290 6.764968 14.294434 13 C 3.587457 2.427826 1.438806 4.650314 12.075498 14 C 4.254460 3.351321 2.457277 3.772851 11.363010 15 C 4.239974 3.170831 2.843843 4.687830 12.114222 16 C 4.073486 3.662990 3.397627 5.660033 13.030792 17 C 4.668935 4.212117 4.344431 6.736326 13.889349 18 C 5.383518 4.399615 4.830612 6.986971 13.887207 19 C 5.478871 3.971025 4.436275 6.246705 13.062233 20 C 4.928461 3.313914 3.463226 5.095908 12.187689 21 C 5.696877 4.549183 3.748939 2.375366 9.922050 22 C 6.683256 5.787669 4.825095 1.342506 8.896276 23 C 8.430495 7.923127 6.785606 2.307222 7.766660 24 C 8.824771 7.959903 6.970752 1.337573 6.853777 25 C 10.245652 9.261104 8.331258 2.434714 5.384760 26 C 11.238916 10.412306 9.397831 3.711420 4.830703 27 C 12.558975 11.633279 10.667509 4.854017 3.507136 28 C 12.965844 11.824449 10.981220 5.054738 2.592730 29 C 12.123213 10.831133 10.091006 4.215113 3.508839 30 C 10.753220 9.513260 8.742272 2.830673 4.830689 31 C 14.369739 13.173556 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335646 33 H 2.152292 3.232483 2.131037 6.574012 14.015154 34 H 3.910722 4.066681 3.542062 5.852725 13.243826 35 H 6.165973 5.275468 5.825342 7.940570 14.622374 36 H 6.194729 4.692107 4.159407 2.551456 9.718762 37 H 9.164156 8.829179 7.636775 3.342985 7.697834 38 H 11.082750 10.462347 9.356427 4.068072 5.631214 39 H 13.357250 12.531683 11.515740 5.817782 3.487887 40 H 12.625381 11.187707 10.557002 4.857291 3.490118 41 H 10.160519 8.781257 8.119536 2.471860 5.650689 42 H 4.212603 2.498333 2.051423 4.726482 11.912295 43 H 4.005478 3.239887 2.081007 4.572513 11.824100 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246763 3.194375 1.549768 0.000000 15 C 3.959431 3.579378 2.535865 1.560899 0.000000 16 C 4.012617 3.661875 3.534045 2.556108 1.397095 17 C 4.388992 4.604590 4.664163 3.828061 2.397345 18 C 4.759909 5.380367 5.050111 4.358606 2.798731 19 C 4.681635 5.298965 4.398747 3.859335 2.426029 20 C 4.265669 4.460129 3.140777 2.585124 1.395342 21 C 5.594775 4.600288 2.496924 1.476192 2.447884 22 C 6.765612 5.485244 3.546325 2.560828 3.651225 23 C 8.775000 7.157614 5.583495 4.720726 5.887902 24 C 8.958893 7.580546 5.641368 4.781370 5.806170 25 C 10.316509 9.005964 6.960855 6.150179 7.084334 26 C 11.419366 9.964639 8.051140 7.277962 8.299847 27 C 12.683788 11.290626 9.292605 8.540067 9.498412 28 C 12.948042 11.736983 9.575655 8.827080 9.644292 29 C 11.993913 10.943198 8.686226 7.930816 8.627693 30 C 10.652747 9.572166 7.347523 6.557038 7.293407 31 C 14.319532 13.145638 10.948915 10.222063 10.999427 32 H 1.081507 3.132612 4.448136 5.199959 4.704148 33 H 3.148974 1.079614 2.839117 3.304421 3.989239 34 H 4.210689 3.435284 3.764790 2.778690 2.177570 35 H 5.502113 6.311546 6.120380 5.445839 3.885302 36 H 5.859416 5.208580 2.918845 2.196636 2.684475 37 H 9.614731 7.886306 6.494340 5.669890 6.853946 38 H 11.389352 9.789857 8.069529 7.317938 8.439444 39 H 13.550166 12.071867 10.159124 9.425985 10.435133 40 H 12.389156 11.492618 9.161359 8.431715 8.997254 41 H 9.952707 9.037450 6.742486 5.951814 6.548038 42 H 3.750150 3.337064 1.087655 2.183248 2.841410 43 H 4.126829 2.787078 1.092461 2.158093 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582349 4.727825 5.030541 4.309331 3.015471 22 C 4.560293 5.755870 6.179768 5.557659 4.327792 23 C 6.528741 7.760272 8.361785 7.886277 6.706813 24 C 6.640594 7.768960 8.143431 7.498797 6.354366 25 C 7.954645 9.003197 9.262281 8.550617 7.474767 26 C 9.093562 10.187113 10.537625 9.883570 8.789607 27 C 10.324036 11.360133 11.623092 10.921670 9.879225 28 C 10.548237 11.480796 11.578150 10.789868 9.832202 29 C 9.591726 10.451876 10.436823 9.588927 8.682478 30 C 8.257908 9.169340 9.220233 8.396074 7.427172 31 C 11.911516 12.800181 12.838184 12.027042 11.118173 32 H 4.657879 4.739163 4.935665 4.943154 4.796837 33 H 4.002454 5.101823 6.035401 6.004516 5.071661 34 H 1.083576 2.134423 3.403299 3.883707 3.398720 35 H 3.400586 2.141157 1.090546 2.177854 3.382500 36 H 3.975257 4.902426 4.897297 3.941295 2.708808 37 H 7.393069 8.633391 9.312958 8.904783 7.738285 38 H 9.144247 10.307354 10.791193 10.220252 9.081767 39 H 11.216583 12.281615 12.603393 11.937615 10.879027 40 H 9.999236 10.758715 10.606556 9.700641 8.889601 41 H 7.570821 8.405297 8.344696 7.459562 6.540307 42 H 4.047740 4.995455 5.082811 4.178148 2.940732 43 H 4.386449 5.612367 6.096605 5.466087 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381462 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524147 2.222509 1.405308 0.000000 25 C 4.800893 3.603187 2.552771 1.469273 0.000000 26 C 6.014391 4.724958 3.018756 2.505925 1.402006 27 C 7.214135 5.983817 4.403397 3.775339 2.421711 28 C 7.409427 6.328230 5.213244 4.261082 2.792031 29 C 6.470693 5.549486 4.967962 3.755340 2.422280 30 C 5.104642 4.165028 3.792484 2.476446 1.402908 31 C 8.789332 7.742406 6.617577 5.690869 4.221841 32 H 6.509580 7.733582 9.804343 9.937862 11.273219 33 H 4.624565 5.262241 6.622937 7.224154 8.672736 34 H 3.901209 4.653309 6.328779 6.667621 8.044286 35 H 6.075960 7.193258 9.336017 9.088290 10.154444 36 H 1.084716 2.090695 4.459103 3.864505 4.920858 37 H 4.839985 3.489245 1.082275 2.238234 2.936468 38 H 6.193349 4.837070 2.715142 2.744923 2.168011 39 H 8.148875 6.873279 5.060300 4.653573 3.406775 40 H 6.957031 6.195224 5.914510 4.625421 3.407949 41 H 4.478804 3.778621 4.066021 2.666992 2.150759 42 H 2.684608 3.847798 6.023726 5.838701 7.031056 43 H 2.809485 3.490139 5.173875 5.375016 6.694452 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432720 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716417 2.449786 1.429810 2.451447 3.716231 32 H 12.410892 13.656601 13.867492 12.866229 11.540861 33 H 9.518062 10.874186 11.437792 10.753619 9.381779 34 H 9.070548 10.355174 10.717290 9.872706 8.519258 35 H 11.433962 12.479317 12.379840 11.214448 10.046129 36 H 6.242355 7.315673 7.306765 6.221576 4.922970 37 H 2.882685 4.214240 5.257606 5.297439 4.308989 38 H 1.084908 2.131488 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400033 3.878813 3.397021 2.147501 1.084609 42 H 8.200080 9.355277 9.493907 8.510587 7.227507 43 H 7.660100 8.921335 9.318157 8.549575 7.226899 31 32 33 34 35 31 C 0.000000 32 H 15.223508 0.000000 33 H 12.858364 4.165053 0.000000 34 H 12.107158 4.938574 3.522294 0.000000 35 H 13.601194 5.502334 6.990600 4.269611 0.000000 36 H 8.623980 6.673564 5.407442 4.530953 5.890369 37 H 6.588893 10.661478 7.245742 7.085799 10.274787 38 H 4.579220 12.414979 9.238092 8.995254 11.717111 39 H 2.671428 14.544094 11.589843 11.181185 13.465530 40 H 2.673431 13.207641 11.390122 10.379581 11.324230 41 H 4.595889 10.791890 8.957559 7.945361 9.149578 42 H 10.817613 4.593454 3.831289 4.508233 6.116632 43 H 10.694997 5.155998 2.776502 4.419174 7.173898 36 37 38 39 40 36 H 0.000000 37 H 5.538852 0.000000 38 H 6.592415 2.218971 0.000000 39 H 8.315225 4.660976 2.456133 0.000000 40 H 6.551949 6.322495 4.965180 4.308120 0.000000 41 H 4.121325 4.792275 4.305235 4.963644 2.482743 42 H 2.687890 6.995817 8.344971 10.270918 8.876907 43 H 3.386833 5.995794 7.580854 9.721257 9.112334 41 42 43 41 H 0.000000 42 H 6.527208 0.000000 43 H 6.755564 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399288 0.0577968 0.0549706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2241105413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1793404241 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= -0.000027 0.000016 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2885 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3017 2901. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 5 cycles NFock= 5 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 -0.000000206 -0.000000107 -0.000000284 2 9 -0.000000217 0.000000957 0.000000055 3 9 0.000000203 0.000000183 0.000000303 4 8 -0.000000239 0.000000185 -0.000000231 5 1 -0.000000269 0.000000286 -0.000000221 6 7 -0.000000331 0.000000395 -0.000000277 7 7 -0.000000083 0.000000271 -0.000000015 8 7 -0.000000159 0.000000165 -0.000000140 9 7 0.000000083 -0.000000197 0.000000009 10 7 0.000000486 -0.000000927 0.000000274 11 6 -0.000000199 0.000000407 -0.000000095 12 6 -0.000000309 0.000000252 -0.000000292 13 6 -0.000000085 0.000000027 -0.000000086 14 6 -0.000000093 0.000000151 -0.000000044 15 6 -0.000000047 0.000000364 0.000000060 16 6 -0.000000140 0.000000567 0.000000020 17 6 -0.000000123 0.000000775 0.000000108 18 6 0.000000033 0.000000769 0.000000297 19 6 0.000000133 0.000000567 0.000000353 20 6 0.000000083 0.000000373 0.000000237 21 6 0.000000017 0.000000007 -0.000000004 22 6 -0.000000029 -0.000000090 -0.000000046 23 6 -0.000000131 -0.000000273 -0.000000261 24 6 0.000000018 -0.000000331 -0.000000058 25 6 0.000000119 -0.000000435 -0.000000006 26 6 0.000000063 -0.000000575 -0.000000116 27 6 0.000000153 -0.000000692 -0.000000042 28 6 0.000000310 -0.000000694 0.000000141 29 6 0.000000367 -0.000000566 0.000000258 30 6 0.000000273 -0.000000442 0.000000176 31 6 0.000000405 -0.000000822 0.000000216 32 1 -0.000000176 0.000000505 -0.000000044 33 1 -0.000000388 0.000000195 -0.000000404 34 1 -0.000000272 0.000000575 -0.000000136 35 1 0.000000056 0.000000929 0.000000383 36 1 0.000000128 0.000000001 0.000000160 37 1 -0.000000202 -0.000000335 -0.000000360 38 1 -0.000000051 -0.000000581 -0.000000257 39 1 0.000000115 -0.000000801 -0.000000126 40 1 0.000000482 -0.000000560 0.000000394 41 1 0.000000313 -0.000000338 0.000000263 42 1 0.000000029 -0.000000027 0.000000030 43 1 -0.000000119 -0.000000112 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000957 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000018 RMS 0.000000005 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 34 DE= 3.96D-11 DEPred=-4.99D-12 R=-7.93D+00 Trust test=-7.93D+00 RLast= 6.23D-05 DXMaxT set to 9.29D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00313 0.00549 0.00652 0.01098 Eigenvalues --- 0.01280 0.01459 0.01565 0.01573 0.01793 Eigenvalues --- 0.01823 0.01852 0.01869 0.02015 0.02058 Eigenvalues --- 0.02066 0.02086 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02180 0.02195 0.02200 0.02271 Eigenvalues --- 0.02301 0.02354 0.02401 0.02449 0.02480 Eigenvalues --- 0.02548 0.03868 0.04583 0.05348 0.05501 Eigenvalues --- 0.05640 0.06483 0.06592 0.07218 0.07354 Eigenvalues --- 0.07864 0.08434 0.09202 0.11873 0.12828 Eigenvalues --- 0.15024 0.15617 0.15819 0.15850 0.15960 Eigenvalues --- 0.16000 0.16002 0.16006 0.16016 0.16102 Eigenvalues --- 0.16137 0.16587 0.18956 0.21075 0.22008 Eigenvalues --- 0.22915 0.23088 0.23368 0.23738 0.23916 Eigenvalues --- 0.24028 0.24654 0.24676 0.24805 0.24921 Eigenvalues --- 0.25137 0.25419 0.25520 0.25870 0.26025 Eigenvalues --- 0.27027 0.29771 0.32569 0.33903 0.34407 Eigenvalues --- 0.34483 0.34907 0.35019 0.35266 0.35291 Eigenvalues --- 0.35310 0.35387 0.35444 0.35572 0.35751 Eigenvalues --- 0.35890 0.36094 0.36405 0.37488 0.40109 Eigenvalues --- 0.40892 0.41279 0.41585 0.41778 0.42353 Eigenvalues --- 0.43400 0.43775 0.44666 0.44716 0.45403 Eigenvalues --- 0.45913 0.46478 0.46586 0.46938 0.48543 Eigenvalues --- 0.48633 0.51456 0.52128 0.52276 0.52877 Eigenvalues --- 0.53564 0.54164 0.55018 0.56326 0.57272 Eigenvalues --- 0.59993 0.67047 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=-5.50527293D-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= 4.54678520D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 -0.00000 0.00000 -0.00000 -0.00000 3.35910 R2 3.18383 -0.00000 0.00000 -0.00000 -0.00000 3.18383 R3 2.55126 -0.00000 0.00000 -0.00000 -0.00000 2.55126 R4 2.59843 0.00000 0.00000 0.00000 0.00000 2.59843 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66622 -0.00000 0.00000 0.00000 0.00000 2.66622 R7 2.56892 0.00000 0.00000 0.00000 0.00000 2.56892 R8 2.49534 0.00000 0.00000 0.00000 0.00000 2.49534 R9 2.55399 -0.00000 0.00000 0.00000 0.00000 2.55399 R10 2.49494 -0.00000 0.00000 -0.00000 -0.00000 2.49494 R11 2.54412 0.00000 0.00000 -0.00000 -0.00000 2.54412 R12 2.71895 0.00000 0.00000 0.00000 0.00000 2.71895 R13 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R14 2.52765 0.00000 0.00000 0.00000 0.00000 2.52765 R15 2.19760 -0.00000 0.00000 0.00000 0.00000 2.19760 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92864 0.00000 0.00000 0.00000 0.00000 2.92864 R19 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.94967 0.00000 0.00000 0.00000 0.00000 2.94967 R22 2.78960 -0.00000 0.00000 -0.00000 -0.00000 2.78960 R23 2.64013 -0.00000 0.00000 -0.00000 -0.00000 2.64013 R24 2.63681 -0.00000 0.00000 -0.00000 -0.00000 2.63681 R25 2.62403 0.00000 0.00000 0.00000 0.00000 2.62403 R26 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R27 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R28 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R29 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R30 2.58780 0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.61059 0.00000 0.00000 0.00000 0.00000 2.61059 R32 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R33 2.65565 -0.00000 0.00000 0.00000 0.00000 2.65565 R34 2.04520 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R35 2.77652 -0.00000 0.00000 0.00000 0.00000 2.77652 R36 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.62062 0.00000 0.00000 -0.00000 -0.00000 2.62062 R39 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R42 2.65059 -0.00000 0.00000 -0.00000 -0.00000 2.65059 R43 2.70195 -0.00000 0.00000 -0.00000 -0.00000 2.70195 R44 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R45 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 A1 1.55089 0.00000 0.00000 -0.00000 -0.00000 1.55089 A2 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A3 1.78720 -0.00000 0.00000 0.00000 0.00000 1.78720 A4 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A5 1.91690 -0.00000 0.00000 -0.00000 -0.00000 1.91690 A6 2.11021 -0.00000 0.00000 0.00000 0.00000 2.11021 A7 2.24818 0.00000 0.00000 0.00000 0.00000 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0.00129 D100 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D101 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D102 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D103 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D105 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.409170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181784 5.335897 7.761241 2 9 0 -0.070637 7.398392 1.243365 3 9 0 2.949305 10.139022 4.856590 4 8 0 2.671195 5.908897 5.075673 5 1 0 1.722849 5.730808 5.011319 6 7 0 4.860606 6.193125 1.575006 7 7 0 4.822796 8.210443 2.599590 8 7 0 4.674670 7.214693 3.501330 9 7 0 1.854297 7.716632 8.778055 10 7 0 -0.039586 9.149986 15.995889 11 6 0 4.933703 7.546034 1.464087 12 6 0 4.688558 6.023968 2.873255 13 6 0 4.381019 7.503721 4.879879 14 6 0 2.871771 7.302370 5.168687 15 6 0 2.036706 8.086503 4.108402 16 6 0 1.298743 7.380021 3.155422 17 6 0 0.635051 8.089787 2.163507 18 6 0 0.638910 9.487399 2.129374 19 6 0 1.403504 10.177840 3.054373 20 6 0 2.100117 9.476331 4.001938 21 6 0 2.507359 7.832875 6.497187 22 6 0 2.169245 7.108076 7.623590 23 6 0 1.770951 5.492954 9.387629 24 6 0 1.639181 6.840142 9.765270 25 6 0 1.281728 7.312724 11.109762 26 6 0 1.202125 6.433714 12.199086 27 6 0 0.861409 6.902111 13.459105 28 6 0 0.596658 8.266367 13.642879 29 6 0 0.676267 9.155329 12.560852 30 6 0 1.017302 8.676427 11.306083 31 6 0 0.245829 8.753563 14.940537 32 1 0 5.080742 8.056518 0.522045 33 1 0 4.571280 5.088605 3.399474 34 1 0 1.273770 6.297035 3.129860 35 1 0 0.002994 9.986719 1.397541 36 1 0 2.506616 8.910655 6.619649 37 1 0 1.628825 4.614686 10.003880 38 1 0 1.414772 5.376901 12.076801 39 1 0 0.802383 6.220274 14.300827 40 1 0 0.470030 10.210079 12.709947 41 1 0 1.081488 9.353587 10.461269 42 1 0 4.671915 8.533939 5.072292 43 1 0 4.946767 6.830852 5.528452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197916 0.000000 3 F 5.665342 5.448532 0.000000 4 O 2.789288 4.941946 4.244914 0.000000 5 H 2.815785 4.493875 4.578263 0.967067 0.000000 6 N 6.795618 5.087221 5.476492 4.138716 4.676270 7 N 6.471522 5.142418 3.510474 4.007179 4.644858 8 N 5.281212 5.258336 3.655860 2.863140 3.632525 9 N 2.609417 7.783201 4.737606 4.200340 4.260173 10 N 9.342975 14.856178 11.575649 11.709146 11.638631 11 C 7.218858 5.011381 4.708555 4.565382 5.117371 12 C 5.536223 5.214932 4.887973 2.988919 3.667791 13 C 4.223546 5.749136 2.999192 2.346336 3.197869 14 C 3.326324 4.906643 2.854823 1.410903 1.953099 15 C 4.574944 3.622545 2.367585 2.465797 2.542256 16 C 5.115836 2.351915 3.637364 2.781222 2.518755 17 C 6.427358 1.350069 4.099736 4.169278 3.854624 18 C 7.164730 2.377483 3.633214 5.061278 4.857212 19 C 6.797407 3.630176 2.374657 4.890457 4.869058 20 C 5.593052 4.079183 1.375031 3.769035 3.897452 21 C 2.817575 5.868346 2.864470 2.397756 2.691086 22 C 1.777561 6.768208 4.177489 2.860396 2.986654 23 C 1.684811 8.564531 6.595816 4.424524 4.383033 24 C 2.563845 8.709649 6.057572 4.891276 4.882383 25 C 3.991307 9.959017 7.061936 6.349139 6.315698 26 C 4.675403 11.071511 8.407984 7.292229 7.240802 27 C 6.054921 12.261293 9.425506 8.633871 8.571996 28 C 6.759729 12.447755 9.286585 9.124603 9.066487 29 C 6.315925 11.477379 8.092590 8.399224 8.355724 30 C 5.008099 10.201729 6.889687 7.015168 6.985594 31 C 8.183559 13.767685 10.531584 10.549410 10.483701 32 H 8.259038 5.243105 5.260050 5.581552 6.069429 33 H 4.979543 5.615276 5.500973 2.663239 3.335270 34 H 4.816426 2.565012 4.533197 2.426857 2.015483 35 H 8.177650 2.593961 4.546314 6.105456 5.842096 36 H 3.766649 6.150903 2.193909 3.379570 3.648622 37 H 2.419781 9.347931 7.665282 5.200840 5.116662 38 H 4.383383 11.120081 8.784307 7.132841 7.081045 39 H 6.741740 13.139537 10.447941 9.417689 9.347822 40 H 7.153841 11.818647 8.235720 9.034790 8.994570 41 H 4.964135 9.493152 5.959704 6.587693 6.575547 42 H 4.864018 6.200157 2.364361 3.300566 4.069184 43 H 3.855563 6.622569 3.922402 2.496645 3.445457 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952539 6.872355 6.004188 0.000000 10 N 15.515050 14.282378 13.493835 7.598581 0.000000 11 C 1.359415 1.320267 2.080203 7.937630 15.442783 12 C 1.320479 2.207619 1.346290 6.764969 14.294435 13 C 3.587457 2.427826 1.438806 4.650315 12.075497 14 C 4.254460 3.351321 2.457277 3.772851 11.363010 15 C 4.239975 3.170832 2.843843 4.687829 12.114221 16 C 4.073488 3.662990 3.397627 5.660031 13.030791 17 C 4.668937 4.212117 4.344431 6.736324 13.889347 18 C 5.383519 4.399616 4.830612 6.986969 13.887204 19 C 5.478872 3.971025 4.436276 6.246704 13.062230 20 C 4.928462 3.313915 3.463227 5.095907 12.187687 21 C 5.696877 4.549183 3.748939 2.375366 9.922049 22 C 6.683257 5.787670 4.825096 1.342505 8.896275 23 C 8.430497 7.923129 6.785609 2.307221 7.766661 24 C 8.824773 7.959905 6.970755 1.337573 6.853777 25 C 10.245654 9.261106 8.331260 2.434714 5.384761 26 C 11.238925 10.412317 9.397843 3.711422 4.830703 27 C 12.558982 11.633287 10.667518 4.854019 3.507137 28 C 12.965845 11.824449 10.981220 5.054738 2.592730 29 C 12.123207 10.831124 10.090998 4.215111 3.508839 30 C 10.753215 9.513251 8.742263 2.830670 4.830689 31 C 14.369739 13.173555 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335645 33 H 2.152292 3.232483 2.131037 6.574013 14.015155 34 H 3.910723 4.066682 3.542063 5.852724 13.243826 35 H 6.165975 5.275469 5.825343 7.940568 14.622371 36 H 6.194728 4.692106 4.159406 2.551456 9.718760 37 H 9.164158 8.829180 7.636777 3.342985 7.697838 38 H 11.082766 10.462367 9.356448 4.068077 5.631214 39 H 13.357261 12.531697 11.515755 5.817784 3.487887 40 H 12.625371 11.187691 10.556986 4.857288 3.490118 41 H 10.160508 8.781239 8.119518 2.471855 5.650689 42 H 4.212603 2.498333 2.051423 4.726483 11.912293 43 H 4.005478 3.239887 2.081007 4.572515 11.824100 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246763 3.194375 1.549768 0.000000 15 C 3.959431 3.579379 2.535866 1.560899 0.000000 16 C 4.012618 3.661876 3.534045 2.556108 1.397095 17 C 4.388993 4.604592 4.664164 3.828062 2.397345 18 C 4.759910 5.380368 5.050112 4.358606 2.798731 19 C 4.681636 5.298966 4.398748 3.859335 2.426029 20 C 4.265670 4.460130 3.140777 2.585124 1.395342 21 C 5.594776 4.600288 2.496924 1.476192 2.447884 22 C 6.765612 5.485245 3.546326 2.560828 3.651224 23 C 8.775002 7.157617 5.583498 4.720727 5.887900 24 C 8.958894 7.580548 5.641370 4.781370 5.806169 25 C 10.316510 9.005966 6.960856 6.150179 7.084332 26 C 11.419375 9.964649 8.051154 7.277965 8.299844 27 C 12.683795 11.290634 9.292616 8.540069 9.498408 28 C 12.948042 11.736984 9.575656 8.827080 9.644290 29 C 11.993906 10.943192 8.686216 7.930813 8.627694 30 C 10.652740 9.572160 7.347512 6.557035 7.293409 31 C 14.319531 13.145638 10.948915 10.222063 10.999425 32 H 1.081507 3.132612 4.448136 5.199960 4.704149 33 H 3.148974 1.079614 2.839117 3.304421 3.989240 34 H 4.210689 3.435285 3.764790 2.778691 2.177570 35 H 5.502114 6.311548 6.120380 5.445839 3.885302 36 H 5.859416 5.208579 2.918844 2.196636 2.684475 37 H 9.614732 7.886308 6.494342 5.669889 6.853944 38 H 11.389369 9.789874 8.069553 7.317945 8.439439 39 H 13.550178 12.071880 10.159140 9.425989 10.435128 40 H 12.389143 11.492607 9.161341 8.431710 8.997257 41 H 9.952692 9.037437 6.742464 5.951808 6.548043 42 H 3.750151 3.337064 1.087655 2.183248 2.841410 43 H 4.126829 2.787078 1.092461 2.158093 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582349 4.727824 5.030540 4.309330 3.015471 22 C 4.560292 5.755869 6.179767 5.557658 4.327791 23 C 6.528738 7.760268 8.361781 7.886274 6.706811 24 C 6.640592 7.768957 8.143427 7.498794 6.354365 25 C 7.954643 9.003194 9.262278 8.550615 7.474765 26 C 9.093552 10.187100 10.537613 9.883563 8.789604 27 C 10.324028 11.360121 11.623081 10.921663 9.879221 28 C 10.548236 11.480794 11.578147 10.789865 9.832199 29 C 9.591732 10.451884 10.436829 9.588929 8.682477 30 C 8.257915 9.169349 9.220241 8.396077 7.427171 31 C 11.911515 12.800179 12.838182 12.027039 11.118171 32 H 4.657879 4.739164 4.935666 4.943155 4.796838 33 H 4.002455 5.101824 6.035402 6.004517 5.071662 34 H 1.083576 2.134423 3.403299 3.883707 3.398720 35 H 3.400586 2.141157 1.090546 2.177854 3.382500 36 H 3.975257 4.902427 4.897298 3.941296 2.708809 37 H 7.393065 8.633387 9.312954 8.904780 7.738283 38 H 9.144231 10.307334 10.791175 10.220243 9.081765 39 H 11.216570 12.281597 12.603376 11.937605 10.879023 40 H 9.999247 10.758730 10.606569 9.700646 8.889600 41 H 7.570836 8.405317 8.344713 7.459571 6.540308 42 H 4.047741 4.995455 5.082812 4.178148 2.940732 43 H 4.386449 5.612367 6.096605 5.466087 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381463 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524148 2.222509 1.405308 0.000000 25 C 4.800893 3.603187 2.552771 1.469274 0.000000 26 C 6.014394 4.724960 3.018755 2.505925 1.402006 27 C 7.214137 5.983819 4.403397 3.775340 2.421711 28 C 7.409427 6.328230 5.213246 4.261082 2.792031 29 C 6.470689 5.549485 4.967965 3.755340 2.422281 30 C 5.104638 4.165027 3.792487 2.476446 1.402908 31 C 8.789331 7.742406 6.617579 5.690870 4.221841 32 H 6.509581 7.733583 9.804344 9.937863 11.273220 33 H 4.624566 5.262242 6.622940 7.224156 8.672738 34 H 3.901209 4.653308 6.328776 6.667619 8.044284 35 H 6.075959 7.193256 9.336012 9.088286 10.154440 36 H 1.084716 2.090695 4.459103 3.864505 4.920858 37 H 4.839985 3.489244 1.082275 2.238234 2.936470 38 H 6.193355 4.837074 2.715139 2.744925 2.168012 39 H 8.148879 6.873281 5.060300 4.653573 3.406775 40 H 6.957025 6.195222 5.914513 4.625421 3.407949 41 H 4.478797 3.778618 4.066024 2.666992 2.150759 42 H 2.684608 3.847800 6.023729 5.838704 7.031058 43 H 2.809485 3.490141 5.173879 5.375020 6.694455 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432720 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716417 2.449786 1.429810 2.451447 3.716231 32 H 12.410901 13.656609 13.867492 12.866222 11.540854 33 H 9.518071 10.874195 11.437793 10.753614 9.381774 34 H 9.070538 10.355165 10.717290 9.872713 8.519266 35 H 11.433947 12.479303 12.379836 11.214456 10.046138 36 H 6.242359 7.315676 7.306764 6.221570 4.922964 37 H 2.882683 4.214240 5.257609 5.297444 4.308994 38 H 1.084908 2.131487 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414244 2.159725 1.085016 2.149984 41 H 3.400032 3.878813 3.397021 2.147501 1.084609 42 H 8.200096 9.355290 9.493907 8.510574 7.227492 43 H 7.660119 8.921350 9.318158 8.549562 7.226884 31 32 33 34 35 31 C 0.000000 32 H 15.223507 0.000000 33 H 12.858365 4.165053 0.000000 34 H 12.107158 4.938575 3.522295 0.000000 35 H 13.601191 5.502336 6.990601 4.269611 0.000000 36 H 8.623978 6.673564 5.407442 4.530954 5.890370 37 H 6.588896 10.661479 7.245744 7.085796 10.274782 38 H 4.579219 12.414995 9.238109 8.995237 11.717088 39 H 2.671429 14.544105 11.589855 11.181171 13.465509 40 H 2.673431 13.207629 11.390112 10.379594 11.324246 41 H 4.595889 10.791877 8.957548 7.945378 9.149599 42 H 10.817612 4.593454 3.831289 4.508233 6.116632 43 H 10.694997 5.155998 2.776502 4.419175 7.173898 36 37 38 39 40 36 H 0.000000 37 H 5.538852 0.000000 38 H 6.592424 2.218962 0.000000 39 H 8.315230 4.660973 2.456133 0.000000 40 H 6.551940 6.322501 4.965180 4.308120 0.000000 41 H 4.121313 4.792282 4.305236 4.963643 2.482743 42 H 2.687889 6.995820 8.345000 10.270939 8.876883 43 H 3.386831 5.995797 7.580887 9.721280 9.112311 41 42 43 41 H 0.000000 42 H 6.527179 0.000000 43 H 6.755535 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399287 0.0577968 0.0549706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2240686012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1792985023 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.000034 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2885 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3383 2626. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 5 cycles NFock= 5 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 -0.000000204 -0.000000086 -0.000000335 2 9 -0.000000202 0.000000974 0.000000059 3 9 0.000000135 0.000000163 0.000000291 4 8 -0.000000199 0.000000210 -0.000000257 5 1 -0.000000295 0.000000293 -0.000000211 6 7 -0.000000336 0.000000382 -0.000000257 7 7 -0.000000087 0.000000330 0.000000017 8 7 -0.000000177 0.000000168 -0.000000194 9 7 0.000000066 -0.000000223 0.000000038 10 7 0.000000482 -0.000000936 0.000000257 11 6 -0.000000214 0.000000374 -0.000000046 12 6 -0.000000307 0.000000243 -0.000000281 13 6 -0.000000072 0.000000032 -0.000000092 14 6 -0.000000088 0.000000081 -0.000000068 15 6 -0.000000055 0.000000394 0.000000066 16 6 -0.000000180 0.000000535 0.000000007 17 6 -0.000000112 0.000000762 0.000000139 18 6 0.000000013 0.000000762 0.000000307 19 6 0.000000133 0.000000544 0.000000372 20 6 0.000000200 0.000000417 0.000000200 21 6 0.000000014 0.000000021 0.000000035 22 6 -0.000000015 -0.000000094 -0.000000055 23 6 -0.000000137 -0.000000278 -0.000000227 24 6 0.000000024 -0.000000286 -0.000000103 25 6 0.000000129 -0.000000439 -0.000000016 26 6 0.000000058 -0.000000566 -0.000000096 27 6 0.000000175 -0.000000702 -0.000000060 28 6 0.000000309 -0.000000702 0.000000114 29 6 0.000000357 -0.000000580 0.000000242 30 6 0.000000263 -0.000000437 0.000000182 31 6 0.000000401 -0.000000799 0.000000264 32 1 -0.000000175 0.000000509 -0.000000041 33 1 -0.000000394 0.000000177 -0.000000412 34 1 -0.000000263 0.000000567 -0.000000134 35 1 0.000000057 0.000000944 0.000000373 36 1 0.000000130 0.000000002 0.000000164 37 1 -0.000000204 -0.000000349 -0.000000344 38 1 -0.000000034 -0.000000581 -0.000000263 39 1 0.000000123 -0.000000798 -0.000000118 40 1 0.000000476 -0.000000559 0.000000398 41 1 0.000000307 -0.000000340 0.000000261 42 1 0.000000026 -0.000000014 0.000000031 43 1 -0.000000126 -0.000000119 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000974 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000018 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 DE= -4.18D-11 DEPred=-1.41D-12 R= 2.97D+01 Trust test= 2.97D+01 RLast= 7.70D-05 DXMaxT set to 9.29D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00318 0.00549 0.00671 0.01113 Eigenvalues --- 0.01282 0.01464 0.01566 0.01569 0.01794 Eigenvalues --- 0.01824 0.01849 0.01899 0.02015 0.02058 Eigenvalues --- 0.02066 0.02085 0.02123 0.02128 0.02165 Eigenvalues --- 0.02168 0.02181 0.02195 0.02200 0.02263 Eigenvalues --- 0.02293 0.02357 0.02406 0.02451 0.02485 Eigenvalues --- 0.02551 0.03874 0.04584 0.05359 0.05503 Eigenvalues --- 0.05655 0.06502 0.06578 0.07227 0.07370 Eigenvalues --- 0.07839 0.08434 0.09203 0.11915 0.12866 Eigenvalues --- 0.15219 0.15621 0.15807 0.15859 0.15961 Eigenvalues --- 0.16000 0.16003 0.16006 0.16017 0.16103 Eigenvalues --- 0.16137 0.16625 0.19008 0.21041 0.22013 Eigenvalues --- 0.22909 0.23079 0.23372 0.23741 0.23941 Eigenvalues --- 0.24035 0.24674 0.24779 0.24840 0.24926 Eigenvalues --- 0.25170 0.25417 0.25713 0.25871 0.26065 Eigenvalues --- 0.27101 0.29853 0.32581 0.33958 0.34402 Eigenvalues --- 0.34585 0.34915 0.35016 0.35265 0.35291 Eigenvalues --- 0.35311 0.35387 0.35454 0.35580 0.35753 Eigenvalues --- 0.35896 0.36159 0.36394 0.37527 0.40212 Eigenvalues --- 0.40897 0.41298 0.41751 0.41880 0.42357 Eigenvalues --- 0.43721 0.43784 0.44676 0.44804 0.45409 Eigenvalues --- 0.45912 0.46492 0.46611 0.46955 0.48514 Eigenvalues --- 0.48635 0.51459 0.52222 0.52309 0.53038 Eigenvalues --- 0.53526 0.54147 0.55041 0.56337 0.57429 Eigenvalues --- 0.59990 0.66977 1.26323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.72562082D-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: 0.29363 0.70637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 -0.00000 0.00000 -0.00000 0.00000 3.35910 R2 3.18383 0.00000 0.00000 0.00000 0.00000 3.18383 R3 2.55126 -0.00000 0.00000 -0.00000 0.00000 2.55126 R4 2.59843 -0.00000 -0.00000 -0.00000 -0.00000 2.59843 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66622 -0.00000 -0.00000 -0.00000 -0.00000 2.66622 R7 2.56892 0.00000 -0.00000 -0.00000 -0.00000 2.56892 R8 2.49534 -0.00000 -0.00000 -0.00000 -0.00000 2.49534 R9 2.55399 -0.00000 -0.00000 -0.00000 -0.00000 2.55399 R10 2.49494 -0.00000 0.00000 -0.00000 0.00000 2.49494 R11 2.54412 0.00000 0.00000 0.00000 0.00000 2.54412 R12 2.71895 -0.00000 -0.00000 -0.00000 -0.00000 2.71895 R13 2.53697 -0.00000 0.00000 -0.00000 0.00000 2.53697 R14 2.52765 -0.00000 -0.00000 0.00000 -0.00000 2.52765 R15 2.19760 -0.00000 -0.00000 -0.00000 -0.00000 2.19760 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92864 -0.00000 -0.00000 -0.00000 -0.00000 2.92864 R19 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R20 2.06445 -0.00000 -0.00000 0.00000 0.00000 2.06445 R21 2.94967 -0.00000 -0.00000 0.00000 -0.00000 2.94967 R22 2.78960 -0.00000 0.00000 -0.00000 0.00000 2.78960 R23 2.64013 0.00000 0.00000 0.00000 0.00000 2.64013 R24 2.63681 0.00000 0.00000 -0.00000 0.00000 2.63681 R25 2.62403 -0.00000 -0.00000 0.00000 0.00000 2.62403 R26 2.04766 0.00000 -0.00000 0.00000 -0.00000 2.04766 R27 2.64190 0.00000 -0.00000 -0.00000 -0.00000 2.64190 R28 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R29 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R30 2.58780 -0.00000 0.00000 -0.00000 0.00000 2.58780 R31 2.61059 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.340245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181778 5.335897 7.761240 2 9 0 -0.070636 7.398406 1.243363 3 9 0 2.949316 10.139021 4.856592 4 8 0 2.671188 5.908898 5.075672 5 1 0 1.722840 5.730812 5.011319 6 7 0 4.860600 6.193118 1.575006 7 7 0 4.822799 8.210435 2.599592 8 7 0 4.674669 7.214686 3.501331 9 7 0 1.854298 7.716632 8.778055 10 7 0 -0.039588 9.149983 15.995890 11 6 0 4.933704 7.546027 1.464088 12 6 0 4.688551 6.023961 2.873255 13 6 0 4.381018 7.503714 4.879879 14 6 0 2.871769 7.302369 5.168687 15 6 0 2.036708 8.086506 4.108401 16 6 0 1.298743 7.380028 3.155420 17 6 0 0.635055 8.089797 2.163505 18 6 0 0.638920 9.487410 2.129374 19 6 0 1.403516 10.177847 3.054373 20 6 0 2.100126 9.476334 4.001938 21 6 0 2.507359 7.832875 6.497187 22 6 0 2.169243 7.108077 7.623590 23 6 0 1.770947 5.492954 9.387629 24 6 0 1.639180 6.840142 9.765269 25 6 0 1.281729 7.312724 11.109762 26 6 0 1.202155 6.433719 12.199091 27 6 0 0.861439 6.902115 13.459111 28 6 0 0.596657 8.266366 13.642879 29 6 0 0.676237 9.155324 12.560847 30 6 0 1.017274 8.676423 11.306077 31 6 0 0.245828 8.753561 14.940537 32 1 0 5.080746 8.056511 0.522046 33 1 0 4.571268 5.088598 3.399474 34 1 0 1.273766 6.297042 3.129859 35 1 0 0.003006 9.986733 1.397540 36 1 0 2.506619 8.910655 6.619650 37 1 0 1.628817 4.614687 10.003880 38 1 0 1.414827 5.376911 12.076811 39 1 0 0.802436 6.220282 14.300837 40 1 0 0.469978 10.210070 12.709938 41 1 0 1.081436 9.353579 10.461259 42 1 0 4.671918 8.533931 5.072293 43 1 0 4.946763 6.830842 5.528452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197919 0.000000 3 F 5.665341 5.448532 0.000000 4 O 2.789288 4.941946 4.244914 0.000000 5 H 2.815785 4.493876 4.578263 0.967067 0.000000 6 N 6.795617 5.087219 5.476492 4.138716 4.676271 7 N 6.471520 5.142418 3.510475 4.007179 4.644859 8 N 5.281210 5.258336 3.655860 2.863140 3.632525 9 N 2.609417 7.783202 4.737606 4.200340 4.260172 10 N 9.342974 14.856179 11.575651 11.709146 11.638628 11 C 7.218856 5.011380 4.708555 4.565381 5.117372 12 C 5.536221 5.214931 4.887973 2.988919 3.667792 13 C 4.223544 5.749136 2.999193 2.346336 3.197869 14 C 3.326324 4.906643 2.854823 1.410903 1.953099 15 C 4.574945 3.622544 2.367585 2.465797 2.542257 16 C 5.115838 2.351915 3.637364 2.781222 2.518756 17 C 6.427360 1.350069 4.099736 4.169278 3.854625 18 C 7.164732 2.377483 3.633214 5.061278 4.857213 19 C 6.797409 3.630176 2.374657 4.890457 4.869058 20 C 5.593053 4.079183 1.375031 3.769035 3.897452 21 C 2.817575 5.868346 2.864470 2.397756 2.691085 22 C 1.777561 6.768209 4.177489 2.860396 2.986652 23 C 1.684811 8.564534 6.595816 4.424524 4.383032 24 C 2.563845 8.709651 6.057572 4.891276 4.882382 25 C 3.991307 9.959019 7.061936 6.349139 6.315697 26 C 4.675403 11.071522 8.407981 7.292229 7.240805 27 C 6.054921 12.261304 9.425504 8.633870 8.571998 28 C 6.759728 12.447756 9.286586 9.124602 9.066484 29 C 6.315924 11.477370 8.092595 8.399223 8.355718 30 C 5.008099 10.201721 6.889691 7.015168 6.985587 31 C 8.183558 13.767686 10.531586 10.549409 10.483699 32 H 8.259036 5.243104 5.260050 5.581552 6.069430 33 H 4.979541 5.615274 5.500973 2.663238 3.335270 34 H 4.816428 2.565012 4.533197 2.426857 2.015485 35 H 8.177652 2.593961 4.546314 6.105456 5.842097 36 H 3.766648 6.150903 2.193909 3.379570 3.648621 37 H 2.419781 9.347935 7.665282 5.200841 5.116662 38 H 4.383383 11.120101 8.784300 7.132840 7.081051 39 H 6.741739 13.139554 10.447937 9.417689 9.347827 40 H 7.153840 11.818632 8.235728 9.034789 8.994562 41 H 4.964134 9.493134 5.959714 6.587692 6.575537 42 H 4.864016 6.200157 2.364361 3.300565 4.069184 43 H 3.855560 6.622569 3.922402 2.496645 3.445457 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952538 6.872354 6.004187 0.000000 10 N 15.515050 14.282379 13.493835 7.598581 0.000000 11 C 1.359415 1.320267 2.080203 7.937629 15.442783 12 C 1.320479 2.207619 1.346290 6.764968 14.294434 13 C 3.587457 2.427826 1.438806 4.650314 12.075498 14 C 4.254460 3.351321 2.457277 3.772851 11.363010 15 C 4.239974 3.170831 2.843843 4.687830 12.114222 16 C 4.073486 3.662990 3.397627 5.660032 13.030791 17 C 4.668936 4.212117 4.344431 6.736325 13.889348 18 C 5.383518 4.399616 4.830612 6.986971 13.887206 19 C 5.478871 3.971025 4.436275 6.246705 13.062232 20 C 4.928461 3.313914 3.463226 5.095908 12.187689 21 C 5.696877 4.549183 3.748939 2.375366 9.922050 22 C 6.683257 5.787669 4.825095 1.342505 8.896275 23 C 8.430495 7.923127 6.785607 2.307222 7.766660 24 C 8.824772 7.959904 6.970753 1.337573 6.853777 25 C 10.245653 9.261105 8.331259 2.434714 5.384760 26 C 11.238919 10.412309 9.397835 3.711421 4.830703 27 C 12.558977 11.633281 10.667511 4.854018 3.507136 28 C 12.965844 11.824449 10.981220 5.054738 2.592730 29 C 12.123211 10.831131 10.091004 4.215112 3.508839 30 C 10.753218 9.513257 8.742270 2.830672 4.830689 31 C 14.369739 13.173556 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335646 33 H 2.152292 3.232483 2.131037 6.574012 14.015154 34 H 3.910722 4.066682 3.542062 5.852724 13.243826 35 H 6.165973 5.275468 5.825342 7.940570 14.622373 36 H 6.194728 4.692107 4.159406 2.551456 9.718762 37 H 9.164157 8.829179 7.636775 3.342985 7.697835 38 H 11.082755 10.462353 9.356433 4.068073 5.631214 39 H 13.357253 12.531687 11.515744 5.817783 3.487887 40 H 12.625378 11.187702 10.556997 4.857290 3.490118 41 H 10.160516 8.781252 8.119531 2.471858 5.650689 42 H 4.212603 2.498333 2.051423 4.726482 11.912295 43 H 4.005478 3.239887 2.081007 4.572514 11.824100 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246763 3.194375 1.549768 0.000000 15 C 3.959431 3.579378 2.535865 1.560899 0.000000 16 C 4.012617 3.661875 3.534045 2.556108 1.397095 17 C 4.388992 4.604591 4.664163 3.828061 2.397345 18 C 4.759909 5.380367 5.050111 4.358606 2.798731 19 C 4.681635 5.298965 4.398747 3.859335 2.426029 20 C 4.265669 4.460129 3.140777 2.585124 1.395342 21 C 5.594775 4.600288 2.496924 1.476192 2.447884 22 C 6.765612 5.485244 3.546325 2.560828 3.651225 23 C 8.775000 7.157615 5.583496 4.720726 5.887901 24 C 8.958893 7.580546 5.641368 4.781370 5.806170 25 C 10.316509 9.005964 6.960855 6.150179 7.084333 26 C 11.419368 9.964642 8.051144 7.277963 8.299846 27 C 12.683790 11.290628 9.292608 8.540068 9.498411 28 C 12.948042 11.736983 9.575656 8.827080 9.644291 29 C 11.993911 10.943196 8.686223 7.930815 8.627693 30 C 10.652745 9.572164 7.347519 6.557037 7.293407 31 C 14.319531 13.145638 10.948915 10.222063 10.999426 32 H 1.081507 3.132612 4.448136 5.199960 4.704148 33 H 3.148974 1.079614 2.839117 3.304421 3.989239 34 H 4.210689 3.435284 3.764790 2.778690 2.177570 35 H 5.502113 6.311547 6.120380 5.445839 3.885302 36 H 5.859416 5.208579 2.918845 2.196636 2.684475 37 H 9.614731 7.886307 6.494341 5.669889 6.853945 38 H 11.389356 9.789862 8.069536 7.317940 8.439443 39 H 13.550169 12.071871 10.159129 9.425986 10.435131 40 H 12.389152 11.492615 9.161354 8.431713 8.997255 41 H 9.952702 9.037446 6.742480 5.951812 6.548039 42 H 3.750150 3.337064 1.087655 2.183248 2.841410 43 H 4.126829 2.787078 1.092461 2.158093 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582349 4.727825 5.030541 4.309331 3.015471 22 C 4.560293 5.755870 6.179768 5.557659 4.327792 23 C 6.528740 7.760271 8.361784 7.886276 6.706813 24 C 6.640593 7.768959 8.143430 7.498796 6.354366 25 C 7.954644 9.003196 9.262280 8.550617 7.474767 26 C 9.093559 10.187109 10.537622 9.883568 8.789606 27 C 10.324034 11.360129 11.623089 10.921668 9.879224 28 C 10.548237 11.480796 11.578149 10.789867 9.832201 29 C 9.591727 10.451878 10.436824 9.588927 8.682478 30 C 8.257910 9.169343 9.220235 8.396075 7.427172 31 C 11.911515 12.800180 12.838183 12.027041 11.118173 32 H 4.657879 4.739163 4.935665 4.943154 4.796837 33 H 4.002454 5.101823 6.035401 6.004516 5.071661 34 H 1.083576 2.134423 3.403299 3.883707 3.398720 35 H 3.400586 2.141157 1.090546 2.177854 3.382500 36 H 3.975257 4.902426 4.897297 3.941295 2.708809 37 H 7.393068 8.633390 9.312957 8.904782 7.738284 38 H 9.144242 10.307348 10.791188 10.220250 9.081766 39 H 11.216579 12.281609 12.603388 11.937612 10.879026 40 H 9.999239 10.758719 10.606560 9.700642 8.889601 41 H 7.570826 8.405303 8.344701 7.459565 6.540307 42 H 4.047740 4.995455 5.082811 4.178148 2.940731 43 H 4.386449 5.612367 6.096605 5.466087 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381463 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524148 2.222509 1.405308 0.000000 25 C 4.800893 3.603187 2.552771 1.469274 0.000000 26 C 6.014392 4.724958 3.018755 2.505925 1.402006 27 C 7.214136 5.983818 4.403397 3.775339 2.421711 28 C 7.409427 6.328230 5.213245 4.261082 2.792031 29 C 6.470692 5.549486 4.967963 3.755340 2.422280 30 C 5.104641 4.165028 3.792485 2.476446 1.402908 31 C 8.789331 7.742406 6.617578 5.690869 4.221841 32 H 6.509581 7.733583 9.804343 9.937862 11.273219 33 H 4.624565 5.262241 6.622938 7.224154 8.672736 34 H 3.901209 4.653309 6.328778 6.667620 8.044285 35 H 6.075959 7.193257 9.336015 9.088289 10.154443 36 H 1.084716 2.090695 4.459103 3.864505 4.920858 37 H 4.839985 3.489245 1.082275 2.238234 2.936469 38 H 6.193351 4.837071 2.715141 2.744924 2.168011 39 H 8.148876 6.873279 5.060300 4.653573 3.406775 40 H 6.957029 6.195224 5.914511 4.625421 3.407949 41 H 4.478802 3.778620 4.066022 2.666992 2.150759 42 H 2.684608 3.847799 6.023727 5.838702 7.031056 43 H 2.809485 3.490140 5.173876 5.375017 6.694453 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432720 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716417 2.449786 1.429810 2.451447 3.716231 32 H 12.410895 13.656603 13.867492 12.866227 11.540859 33 H 9.518064 10.874189 11.437792 10.753617 9.381778 34 H 9.070545 10.355171 10.717290 9.872708 8.519260 35 H 11.433957 12.479313 12.379839 11.214451 10.046132 36 H 6.242356 7.315673 7.306765 6.221574 4.922969 37 H 2.882685 4.214240 5.257606 5.297440 4.308991 38 H 1.084908 2.131488 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400033 3.878813 3.397021 2.147501 1.084609 42 H 8.200085 9.355281 9.493907 8.510583 7.227503 43 H 7.660106 8.921339 9.318158 8.549572 7.226894 31 32 33 34 35 31 C 0.000000 32 H 15.223508 0.000000 33 H 12.858364 4.165053 0.000000 34 H 12.107157 4.938574 3.522294 0.000000 35 H 13.601193 5.502334 6.990600 4.269611 0.000000 36 H 8.623979 6.673564 5.407442 4.530954 5.890369 37 H 6.588894 10.661478 7.245743 7.085798 10.274786 38 H 4.579219 12.414983 9.238097 8.995248 11.717104 39 H 2.671428 14.544097 11.589846 11.181181 13.465523 40 H 2.673431 13.207638 11.390119 10.379585 11.324234 41 H 4.595889 10.791886 8.957556 7.945366 9.149584 42 H 10.817613 4.593454 3.831289 4.508233 6.116632 43 H 10.694997 5.155998 2.776502 4.419174 7.173898 36 37 38 39 40 36 H 0.000000 37 H 5.538852 0.000000 38 H 6.592417 2.218968 0.000000 39 H 8.315226 4.660975 2.456133 0.000000 40 H 6.551946 6.322497 4.965180 4.308120 0.000000 41 H 4.121321 4.792277 4.305236 4.963644 2.482743 42 H 2.687890 6.995818 8.344980 10.270924 8.876900 43 H 3.386832 5.995795 7.580863 9.721264 9.112328 41 42 43 41 H 0.000000 42 H 6.527199 0.000000 43 H 6.755555 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399288 0.0577968 0.0549706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2241163665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1793462535 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= -0.000024 0.000014 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2062 655. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3214 1144. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 5 cycles NFock= 5 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 -0.000000206 -0.000000109 -0.000000283 2 9 -0.000000219 0.000000956 0.000000056 3 9 0.000000201 0.000000183 0.000000301 4 8 -0.000000239 0.000000183 -0.000000232 5 1 -0.000000265 0.000000287 -0.000000221 6 7 -0.000000333 0.000000399 -0.000000277 7 7 -0.000000084 0.000000269 -0.000000014 8 7 -0.000000161 0.000000166 -0.000000139 9 7 0.000000082 -0.000000201 0.000000018 10 7 0.000000485 -0.000000927 0.000000275 11 6 -0.000000197 0.000000404 -0.000000103 12 6 -0.000000308 0.000000252 -0.000000287 13 6 -0.000000085 0.000000025 -0.000000085 14 6 -0.000000090 0.000000152 -0.000000057 15 6 -0.000000046 0.000000359 0.000000066 16 6 -0.000000148 0.000000570 0.000000010 17 6 -0.000000116 0.000000774 0.000000114 18 6 0.000000031 0.000000764 0.000000296 19 6 0.000000131 0.000000574 0.000000350 20 6 0.000000088 0.000000375 0.000000242 21 6 0.000000013 0.000000012 0.000000009 22 6 -0.000000029 -0.000000091 -0.000000054 23 6 -0.000000131 -0.000000277 -0.000000260 24 6 0.000000021 -0.000000319 -0.000000070 25 6 0.000000119 -0.000000439 -0.000000004 26 6 0.000000063 -0.000000575 -0.000000111 27 6 0.000000155 -0.000000693 -0.000000041 28 6 0.000000309 -0.000000694 0.000000143 29 6 0.000000365 -0.000000566 0.000000258 30 6 0.000000271 -0.000000439 0.000000178 31 6 0.000000406 -0.000000823 0.000000212 32 1 -0.000000176 0.000000507 -0.000000044 33 1 -0.000000387 0.000000195 -0.000000404 34 1 -0.000000270 0.000000575 -0.000000135 35 1 0.000000058 0.000000929 0.000000384 36 1 0.000000128 0.000000001 0.000000158 37 1 -0.000000202 -0.000000336 -0.000000360 38 1 -0.000000050 -0.000000580 -0.000000256 39 1 0.000000116 -0.000000800 -0.000000127 40 1 0.000000482 -0.000000561 0.000000394 41 1 0.000000312 -0.000000338 0.000000263 42 1 0.000000031 -0.000000028 0.000000031 43 1 -0.000000123 -0.000000114 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000956 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000011 RMS 0.000000003 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 36 DE= -9.09D-13 DEPred=-4.34D-12 R= 2.10D-01 Trust test= 2.10D-01 RLast= 5.44D-05 DXMaxT set to 9.29D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00312 0.00550 0.00654 0.01097 Eigenvalues --- 0.01273 0.01458 0.01565 0.01574 0.01794 Eigenvalues --- 0.01823 0.01851 0.01872 0.02015 0.02058 Eigenvalues --- 0.02066 0.02083 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02180 0.02195 0.02200 0.02272 Eigenvalues --- 0.02303 0.02354 0.02402 0.02450 0.02481 Eigenvalues --- 0.02550 0.03868 0.04589 0.05358 0.05503 Eigenvalues --- 0.05647 0.06493 0.06585 0.07231 0.07358 Eigenvalues --- 0.07832 0.08434 0.09202 0.11862 0.12829 Eigenvalues --- 0.15032 0.15621 0.15815 0.15850 0.15960 Eigenvalues --- 0.16000 0.16003 0.16006 0.16016 0.16102 Eigenvalues --- 0.16135 0.16598 0.18929 0.21075 0.22008 Eigenvalues --- 0.22917 0.23083 0.23372 0.23740 0.23919 Eigenvalues --- 0.24033 0.24680 0.24683 0.24812 0.24921 Eigenvalues --- 0.25124 0.25418 0.25523 0.25871 0.26031 Eigenvalues --- 0.27043 0.29823 0.32539 0.33912 0.34404 Eigenvalues --- 0.34479 0.34907 0.35019 0.35266 0.35291 Eigenvalues --- 0.35311 0.35387 0.35442 0.35571 0.35755 Eigenvalues --- 0.35895 0.36091 0.36408 0.37512 0.40048 Eigenvalues --- 0.40893 0.41281 0.41589 0.41799 0.42353 Eigenvalues --- 0.43384 0.43762 0.44643 0.44715 0.45404 Eigenvalues --- 0.45904 0.46445 0.46587 0.46933 0.48462 Eigenvalues --- 0.48643 0.51458 0.52152 0.52278 0.52887 Eigenvalues --- 0.53538 0.54104 0.54991 0.56332 0.57312 Eigenvalues --- 0.59997 0.67026 1.26248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.09151297D-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= 4.45529579D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 -0.00000 0.00000 -0.00000 -0.00000 3.35910 R2 3.18383 -0.00000 0.00000 -0.00000 -0.00000 3.18383 R3 2.55126 -0.00000 0.00000 -0.00000 -0.00000 2.55126 R4 2.59843 0.00000 0.00000 0.00000 0.00000 2.59843 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66622 -0.00000 0.00000 0.00000 0.00000 2.66622 R7 2.56892 -0.00000 0.00000 0.00000 0.00000 2.56892 R8 2.49534 0.00000 0.00000 0.00000 0.00000 2.49534 R9 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R10 2.49494 -0.00000 0.00000 -0.00000 -0.00000 2.49494 R11 2.54412 -0.00000 0.00000 -0.00000 -0.00000 2.54412 R12 2.71895 0.00000 0.00000 0.00000 0.00000 2.71895 R13 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R14 2.52765 0.00000 0.00000 0.00000 0.00000 2.52765 R15 2.19760 -0.00000 0.00000 0.00000 0.00000 2.19760 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92864 -0.00000 0.00000 -0.00000 -0.00000 2.92864 R19 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.94967 -0.00000 0.00000 0.00000 0.00000 2.94967 R22 2.78960 -0.00000 0.00000 -0.00000 -0.00000 2.78960 R23 2.64013 -0.00000 0.00000 -0.00000 -0.00000 2.64013 R24 2.63681 0.00000 0.00000 0.00000 0.00000 2.63681 R25 2.62403 0.00000 0.00000 0.00000 0.00000 2.62403 R26 2.04766 -0.00000 0.00000 0.00000 0.00000 2.04766 R27 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R28 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R29 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R30 2.58780 0.00000 0.00000 0.00000 0.00000 2.58780 R31 2.61059 0.00000 0.00000 0.00000 0.00000 2.61059 R32 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R33 2.65565 -0.00000 0.00000 0.00000 0.00000 2.65565 R34 2.04520 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R35 2.77652 0.00000 0.00000 0.00000 0.00000 2.77652 R36 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.62062 0.00000 0.00000 -0.00000 -0.00000 2.62062 R39 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R42 2.65059 -0.00000 0.00000 -0.00000 -0.00000 2.65059 R43 2.70195 -0.00000 0.00000 -0.00000 -0.00000 2.70195 R44 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R45 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 A1 1.55089 0.00000 0.00000 0.00000 0.00000 1.55089 A2 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A3 1.78720 -0.00000 0.00000 0.00000 0.00000 1.78720 A4 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A5 1.91690 -0.00000 0.00000 -0.00000 -0.00000 1.91690 A6 2.11021 -0.00000 0.00000 0.00000 0.00000 2.11021 A7 2.24818 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00129 D100 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D101 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D102 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D103 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D104 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D105 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D106 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.513680D-13 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7776 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6848 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3501 -DE/DX = 0.0 ! ! R4 R(3,20) 1.375 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4109 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3205 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3463 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4388 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3425 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3376 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5498 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0877 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0925 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5609 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4762 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3886 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.398 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3845 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0905 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3694 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3815 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4053 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4693 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4026 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3857 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8595 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0065 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3988 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2556 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8302 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.906 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.8114 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0475 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2227 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2391 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.536 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2864 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.182 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5316 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5613 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7693 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8402 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5213 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2804 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8686 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7426 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0439 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2823 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2169 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.1878 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.3804 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4657 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8631 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.4011 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7672 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2536 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.8816 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3546 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7864 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8105 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9302 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1966 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.822 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.193 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.4312 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8254 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.6787 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2765 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3128 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4095 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7673 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7667 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3829 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8164 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7787 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5047 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2478 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2436 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5433 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.115 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3415 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5403 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7988 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6582 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6191 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4016 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.979 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3283 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7975 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8741 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5693 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9544 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4762 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6011 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1262 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2726 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0094 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9964 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4558 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2464 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0701 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3268 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1096 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.832 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.1123 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1964 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6685 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6217 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3581 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6735 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6052 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2946 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1874 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8589 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.122 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.0716 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9093 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5003 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3885 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.0611 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9565 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1547 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4822 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.728 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1378 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6862 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9925 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.174 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0059 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.3256 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.588 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.2321 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.0876 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2016 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3815 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.2987 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8524 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.7843 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7352 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1967 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.5898 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.4783 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.1492 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.2697 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.8379 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.7432 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 131.7409 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.678 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6438 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.723 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5019 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.8648 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.0814 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1471 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.9127 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.153 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7065 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.8338 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2155 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3248 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.91 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.6179 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6659 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.8062 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0443 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.3045 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.652 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3459 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6553 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.9071 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9327 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.505 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3327 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6149 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.8561 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.426 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.4884 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.3654 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.2677 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -171.8785 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9315 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6782 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.215 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.1753 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9428 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0434 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2002 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9004 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0865 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.879 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3166 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4759 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0592 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9615 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7342 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1681 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0739 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9954 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9762 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1023 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0569 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9552 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8642 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181778 5.335897 7.761240 2 9 0 -0.070636 7.398406 1.243363 3 9 0 2.949316 10.139021 4.856592 4 8 0 2.671188 5.908898 5.075672 5 1 0 1.722840 5.730812 5.011319 6 7 0 4.860600 6.193118 1.575006 7 7 0 4.822799 8.210435 2.599592 8 7 0 4.674669 7.214686 3.501331 9 7 0 1.854298 7.716632 8.778055 10 7 0 -0.039588 9.149983 15.995890 11 6 0 4.933704 7.546027 1.464088 12 6 0 4.688551 6.023961 2.873255 13 6 0 4.381018 7.503714 4.879879 14 6 0 2.871769 7.302369 5.168687 15 6 0 2.036708 8.086506 4.108401 16 6 0 1.298743 7.380028 3.155420 17 6 0 0.635055 8.089797 2.163505 18 6 0 0.638920 9.487410 2.129374 19 6 0 1.403516 10.177847 3.054373 20 6 0 2.100126 9.476334 4.001938 21 6 0 2.507359 7.832875 6.497187 22 6 0 2.169243 7.108077 7.623590 23 6 0 1.770947 5.492954 9.387629 24 6 0 1.639180 6.840142 9.765269 25 6 0 1.281729 7.312724 11.109762 26 6 0 1.202155 6.433719 12.199091 27 6 0 0.861439 6.902115 13.459111 28 6 0 0.596657 8.266366 13.642879 29 6 0 0.676237 9.155324 12.560847 30 6 0 1.017274 8.676423 11.306077 31 6 0 0.245828 8.753561 14.940537 32 1 0 5.080746 8.056511 0.522046 33 1 0 4.571268 5.088598 3.399474 34 1 0 1.273766 6.297042 3.129859 35 1 0 0.003006 9.986733 1.397540 36 1 0 2.506619 8.910655 6.619650 37 1 0 1.628817 4.614687 10.003880 38 1 0 1.414827 5.376911 12.076811 39 1 0 0.802436 6.220282 14.300837 40 1 0 0.469978 10.210070 12.709938 41 1 0 1.081436 9.353579 10.461259 42 1 0 4.671918 8.533931 5.072293 43 1 0 4.946763 6.830842 5.528452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197919 0.000000 3 F 5.665341 5.448532 0.000000 4 O 2.789288 4.941946 4.244914 0.000000 5 H 2.815785 4.493876 4.578263 0.967067 0.000000 6 N 6.795617 5.087219 5.476492 4.138716 4.676271 7 N 6.471520 5.142418 3.510475 4.007179 4.644859 8 N 5.281210 5.258336 3.655860 2.863140 3.632525 9 N 2.609417 7.783202 4.737606 4.200340 4.260172 10 N 9.342974 14.856179 11.575651 11.709146 11.638628 11 C 7.218856 5.011380 4.708555 4.565381 5.117372 12 C 5.536221 5.214931 4.887973 2.988919 3.667792 13 C 4.223544 5.749136 2.999193 2.346336 3.197869 14 C 3.326324 4.906643 2.854823 1.410903 1.953099 15 C 4.574945 3.622544 2.367585 2.465797 2.542257 16 C 5.115838 2.351915 3.637364 2.781222 2.518756 17 C 6.427360 1.350069 4.099736 4.169278 3.854625 18 C 7.164732 2.377483 3.633214 5.061278 4.857213 19 C 6.797409 3.630176 2.374657 4.890457 4.869058 20 C 5.593053 4.079183 1.375031 3.769035 3.897452 21 C 2.817575 5.868346 2.864470 2.397756 2.691085 22 C 1.777561 6.768209 4.177489 2.860396 2.986652 23 C 1.684811 8.564534 6.595816 4.424524 4.383032 24 C 2.563845 8.709651 6.057572 4.891276 4.882382 25 C 3.991307 9.959019 7.061936 6.349139 6.315697 26 C 4.675403 11.071522 8.407981 7.292229 7.240805 27 C 6.054921 12.261304 9.425504 8.633870 8.571998 28 C 6.759728 12.447756 9.286586 9.124602 9.066484 29 C 6.315924 11.477370 8.092595 8.399223 8.355718 30 C 5.008099 10.201721 6.889691 7.015168 6.985587 31 C 8.183558 13.767686 10.531586 10.549409 10.483699 32 H 8.259036 5.243104 5.260050 5.581552 6.069430 33 H 4.979541 5.615274 5.500973 2.663238 3.335270 34 H 4.816428 2.565012 4.533197 2.426857 2.015485 35 H 8.177652 2.593961 4.546314 6.105456 5.842097 36 H 3.766648 6.150903 2.193909 3.379570 3.648621 37 H 2.419781 9.347935 7.665282 5.200841 5.116662 38 H 4.383383 11.120101 8.784300 7.132840 7.081051 39 H 6.741739 13.139554 10.447937 9.417689 9.347827 40 H 7.153840 11.818632 8.235728 9.034789 8.994562 41 H 4.964134 9.493134 5.959714 6.587692 6.575537 42 H 4.864016 6.200157 2.364361 3.300565 4.069184 43 H 3.855560 6.622569 3.922402 2.496645 3.445457 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952538 6.872354 6.004187 0.000000 10 N 15.515050 14.282379 13.493835 7.598581 0.000000 11 C 1.359415 1.320267 2.080203 7.937629 15.442783 12 C 1.320479 2.207619 1.346290 6.764968 14.294434 13 C 3.587457 2.427826 1.438806 4.650314 12.075498 14 C 4.254460 3.351321 2.457277 3.772851 11.363010 15 C 4.239974 3.170831 2.843843 4.687830 12.114222 16 C 4.073486 3.662990 3.397627 5.660032 13.030791 17 C 4.668936 4.212117 4.344431 6.736325 13.889348 18 C 5.383518 4.399616 4.830612 6.986971 13.887206 19 C 5.478871 3.971025 4.436275 6.246705 13.062232 20 C 4.928461 3.313914 3.463226 5.095908 12.187689 21 C 5.696877 4.549183 3.748939 2.375366 9.922050 22 C 6.683257 5.787669 4.825095 1.342505 8.896275 23 C 8.430495 7.923127 6.785607 2.307222 7.766660 24 C 8.824772 7.959904 6.970753 1.337573 6.853777 25 C 10.245653 9.261105 8.331259 2.434714 5.384760 26 C 11.238919 10.412309 9.397835 3.711421 4.830703 27 C 12.558977 11.633281 10.667511 4.854018 3.507136 28 C 12.965844 11.824449 10.981220 5.054738 2.592730 29 C 12.123211 10.831131 10.091004 4.215112 3.508839 30 C 10.753218 9.513257 8.742270 2.830672 4.830689 31 C 14.369739 13.173556 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335646 33 H 2.152292 3.232483 2.131037 6.574012 14.015154 34 H 3.910722 4.066682 3.542062 5.852724 13.243826 35 H 6.165973 5.275468 5.825342 7.940570 14.622373 36 H 6.194728 4.692107 4.159406 2.551456 9.718762 37 H 9.164157 8.829179 7.636775 3.342985 7.697835 38 H 11.082755 10.462353 9.356433 4.068073 5.631214 39 H 13.357253 12.531687 11.515744 5.817783 3.487887 40 H 12.625378 11.187702 10.556997 4.857290 3.490118 41 H 10.160516 8.781252 8.119531 2.471858 5.650689 42 H 4.212603 2.498333 2.051423 4.726482 11.912295 43 H 4.005478 3.239887 2.081007 4.572514 11.824100 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246763 3.194375 1.549768 0.000000 15 C 3.959431 3.579378 2.535865 1.560899 0.000000 16 C 4.012617 3.661875 3.534045 2.556108 1.397095 17 C 4.388992 4.604591 4.664163 3.828061 2.397345 18 C 4.759909 5.380367 5.050111 4.358606 2.798731 19 C 4.681635 5.298965 4.398747 3.859335 2.426029 20 C 4.265669 4.460129 3.140777 2.585124 1.395342 21 C 5.594775 4.600288 2.496924 1.476192 2.447884 22 C 6.765612 5.485244 3.546325 2.560828 3.651225 23 C 8.775000 7.157615 5.583496 4.720726 5.887901 24 C 8.958893 7.580546 5.641368 4.781370 5.806170 25 C 10.316509 9.005964 6.960855 6.150179 7.084333 26 C 11.419368 9.964642 8.051144 7.277963 8.299846 27 C 12.683790 11.290628 9.292608 8.540068 9.498411 28 C 12.948042 11.736983 9.575656 8.827080 9.644291 29 C 11.993911 10.943196 8.686223 7.930815 8.627693 30 C 10.652745 9.572164 7.347519 6.557037 7.293407 31 C 14.319531 13.145638 10.948915 10.222063 10.999426 32 H 1.081507 3.132612 4.448136 5.199960 4.704148 33 H 3.148974 1.079614 2.839117 3.304421 3.989239 34 H 4.210689 3.435284 3.764790 2.778690 2.177570 35 H 5.502113 6.311547 6.120380 5.445839 3.885302 36 H 5.859416 5.208579 2.918845 2.196636 2.684475 37 H 9.614731 7.886307 6.494341 5.669889 6.853945 38 H 11.389356 9.789862 8.069536 7.317940 8.439443 39 H 13.550169 12.071871 10.159129 9.425986 10.435131 40 H 12.389152 11.492615 9.161354 8.431713 8.997255 41 H 9.952702 9.037446 6.742480 5.951812 6.548039 42 H 3.750150 3.337064 1.087655 2.183248 2.841410 43 H 4.126829 2.787078 1.092461 2.158093 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582349 4.727825 5.030541 4.309331 3.015471 22 C 4.560293 5.755870 6.179768 5.557659 4.327792 23 C 6.528740 7.760271 8.361784 7.886276 6.706813 24 C 6.640593 7.768959 8.143430 7.498796 6.354366 25 C 7.954644 9.003196 9.262280 8.550617 7.474767 26 C 9.093559 10.187109 10.537622 9.883568 8.789606 27 C 10.324034 11.360129 11.623089 10.921668 9.879224 28 C 10.548237 11.480796 11.578149 10.789867 9.832201 29 C 9.591727 10.451878 10.436824 9.588927 8.682478 30 C 8.257910 9.169343 9.220235 8.396075 7.427172 31 C 11.911515 12.800180 12.838183 12.027041 11.118173 32 H 4.657879 4.739163 4.935665 4.943154 4.796837 33 H 4.002454 5.101823 6.035401 6.004516 5.071661 34 H 1.083576 2.134423 3.403299 3.883707 3.398720 35 H 3.400586 2.141157 1.090546 2.177854 3.382500 36 H 3.975257 4.902426 4.897297 3.941295 2.708809 37 H 7.393068 8.633390 9.312957 8.904782 7.738284 38 H 9.144242 10.307348 10.791188 10.220250 9.081766 39 H 11.216579 12.281609 12.603388 11.937612 10.879026 40 H 9.999239 10.758719 10.606560 9.700642 8.889601 41 H 7.570826 8.405303 8.344701 7.459565 6.540307 42 H 4.047740 4.995455 5.082811 4.178148 2.940731 43 H 4.386449 5.612367 6.096605 5.466087 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381463 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524148 2.222509 1.405308 0.000000 25 C 4.800893 3.603187 2.552771 1.469274 0.000000 26 C 6.014392 4.724958 3.018755 2.505925 1.402006 27 C 7.214136 5.983818 4.403397 3.775339 2.421711 28 C 7.409427 6.328230 5.213245 4.261082 2.792031 29 C 6.470692 5.549486 4.967963 3.755340 2.422280 30 C 5.104641 4.165028 3.792485 2.476446 1.402908 31 C 8.789331 7.742406 6.617578 5.690869 4.221841 32 H 6.509581 7.733583 9.804343 9.937862 11.273219 33 H 4.624565 5.262241 6.622938 7.224154 8.672736 34 H 3.901209 4.653309 6.328778 6.667620 8.044285 35 H 6.075959 7.193257 9.336015 9.088289 10.154443 36 H 1.084716 2.090695 4.459103 3.864505 4.920858 37 H 4.839985 3.489245 1.082275 2.238234 2.936469 38 H 6.193351 4.837071 2.715141 2.744924 2.168011 39 H 8.148876 6.873279 5.060300 4.653573 3.406775 40 H 6.957029 6.195224 5.914511 4.625421 3.407949 41 H 4.478802 3.778620 4.066022 2.666992 2.150759 42 H 2.684608 3.847799 6.023727 5.838702 7.031056 43 H 2.809485 3.490140 5.173876 5.375017 6.694453 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432720 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716417 2.449786 1.429810 2.451447 3.716231 32 H 12.410895 13.656603 13.867492 12.866227 11.540859 33 H 9.518064 10.874189 11.437792 10.753617 9.381778 34 H 9.070545 10.355171 10.717290 9.872708 8.519260 35 H 11.433957 12.479313 12.379839 11.214451 10.046132 36 H 6.242356 7.315673 7.306765 6.221574 4.922969 37 H 2.882685 4.214240 5.257606 5.297440 4.308991 38 H 1.084908 2.131488 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400033 3.878813 3.397021 2.147501 1.084609 42 H 8.200085 9.355281 9.493907 8.510583 7.227503 43 H 7.660106 8.921339 9.318158 8.549572 7.226894 31 32 33 34 35 31 C 0.000000 32 H 15.223508 0.000000 33 H 12.858364 4.165053 0.000000 34 H 12.107157 4.938574 3.522294 0.000000 35 H 13.601193 5.502334 6.990600 4.269611 0.000000 36 H 8.623979 6.673564 5.407442 4.530954 5.890369 37 H 6.588894 10.661478 7.245743 7.085798 10.274786 38 H 4.579219 12.414983 9.238097 8.995248 11.717104 39 H 2.671428 14.544097 11.589846 11.181181 13.465523 40 H 2.673431 13.207638 11.390119 10.379585 11.324234 41 H 4.595889 10.791886 8.957556 7.945366 9.149584 42 H 10.817613 4.593454 3.831289 4.508233 6.116632 43 H 10.694997 5.155998 2.776502 4.419174 7.173898 36 37 38 39 40 36 H 0.000000 37 H 5.538852 0.000000 38 H 6.592417 2.218968 0.000000 39 H 8.315226 4.660975 2.456133 0.000000 40 H 6.551946 6.322497 4.965180 4.308120 0.000000 41 H 4.121321 4.792277 4.305236 4.963644 2.482743 42 H 2.687890 6.995818 8.344980 10.270924 8.876900 43 H 3.386832 5.995795 7.580863 9.721264 9.112328 41 42 43 41 H 0.000000 42 H 6.527199 0.000000 43 H 6.755555 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399288 0.0577968 0.0549706 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04350 -24.75469 -24.75095 -19.23644 -14.46779 Alpha occ. eigenvalues -- -14.40990 -14.39931 -14.38395 -14.36784 -10.32547 Alpha occ. eigenvalues -- -10.31539 -10.29774 -10.29518 -10.29319 -10.28984 Alpha occ. eigenvalues -- -10.28105 -10.28002 -10.27544 -10.27340 -10.26898 Alpha occ. eigenvalues -- -10.26055 -10.26023 -10.25087 -10.24962 -10.24877 Alpha occ. eigenvalues -- -10.24561 -10.24099 -10.22778 -10.21975 -10.19496 Alpha occ. eigenvalues -- -8.05856 -6.00477 -6.00106 -5.99920 -1.24058 Alpha occ. eigenvalues -- -1.23069 -1.11267 -1.09471 -1.02527 -0.93897 Alpha occ. eigenvalues -- -0.93449 -0.90842 -0.88847 -0.87098 -0.85956 Alpha occ. eigenvalues -- -0.85645 -0.82638 -0.79347 -0.79227 -0.76466 Alpha occ. eigenvalues -- -0.75495 -0.73791 -0.68874 -0.67808 -0.65191 Alpha occ. eigenvalues -- -0.64888 -0.63266 -0.62391 -0.61870 -0.60847 Alpha occ. eigenvalues -- -0.59495 -0.58260 -0.56509 -0.56080 -0.54580 Alpha occ. eigenvalues -- -0.53808 -0.52931 -0.51712 -0.50855 -0.50785 Alpha occ. eigenvalues -- -0.49268 -0.48335 -0.47496 -0.47217 -0.46798 Alpha occ. eigenvalues -- -0.46696 -0.45577 -0.45359 -0.44795 -0.44409 Alpha occ. eigenvalues -- -0.43781 -0.43469 -0.42945 -0.42508 -0.42313 Alpha occ. eigenvalues -- -0.41880 -0.40004 -0.39684 -0.38476 -0.38369 Alpha occ. eigenvalues -- -0.38211 -0.37673 -0.36859 -0.35771 -0.35264 Alpha occ. eigenvalues -- -0.34576 -0.33598 -0.33446 -0.32522 -0.32107 Alpha occ. eigenvalues -- -0.30516 -0.29526 -0.28949 -0.28004 -0.26870 Alpha occ. eigenvalues -- -0.26401 -0.24137 -0.19318 Alpha virt. eigenvalues -- -0.15810 -0.07719 -0.02822 -0.01792 -0.00240 Alpha virt. eigenvalues -- 0.00450 0.00791 0.01290 0.02686 0.03247 Alpha virt. eigenvalues -- 0.05108 0.06572 0.08641 0.09714 0.10342 Alpha virt. eigenvalues -- 0.10845 0.11969 0.12711 0.13754 0.14221 Alpha virt. eigenvalues -- 0.15011 0.15321 0.15744 0.16441 0.16967 Alpha virt. eigenvalues -- 0.17280 0.17588 0.17717 0.18425 0.19205 Alpha virt. eigenvalues -- 0.19799 0.20376 0.20748 0.22004 0.22249 Alpha virt. eigenvalues -- 0.23072 0.23911 0.24778 0.25626 0.26764 Alpha virt. eigenvalues -- 0.27209 0.28601 0.29337 0.30024 0.30415 Alpha virt. eigenvalues -- 0.32239 0.32619 0.34257 0.34801 0.35326 Alpha virt. eigenvalues -- 0.36133 0.37200 0.38362 0.39821 0.40063 Alpha virt. eigenvalues -- 0.41148 0.43185 0.44436 0.45233 0.46526 Alpha virt. eigenvalues -- 0.47469 0.48541 0.49197 0.49652 0.50080 Alpha virt. eigenvalues -- 0.50524 0.51416 0.52324 0.53088 0.53216 Alpha virt. eigenvalues -- 0.53701 0.53962 0.54707 0.54945 0.55658 Alpha virt. eigenvalues -- 0.55980 0.56474 0.57071 0.57707 0.57875 Alpha virt. eigenvalues -- 0.58709 0.59208 0.59398 0.59686 0.60104 Alpha virt. eigenvalues -- 0.61042 0.61380 0.61941 0.62279 0.62581 Alpha virt. eigenvalues -- 0.63888 0.64291 0.65022 0.65449 0.66206 Alpha virt. eigenvalues -- 0.66464 0.66740 0.66993 0.67318 0.68125 Alpha virt. eigenvalues -- 0.70306 0.70394 0.70969 0.71276 0.72340 Alpha virt. eigenvalues -- 0.72467 0.72772 0.73715 0.74931 0.75878 Alpha virt. eigenvalues -- 0.76598 0.76941 0.77376 0.77629 0.78487 Alpha virt. eigenvalues -- 0.78795 0.79068 0.79790 0.80138 0.80740 Alpha virt. eigenvalues -- 0.82204 0.82335 0.83162 0.83532 0.83808 Alpha virt. eigenvalues -- 0.84048 0.84826 0.85761 0.86355 0.86503 Alpha virt. eigenvalues -- 0.86799 0.87660 0.88164 0.88457 0.89013 Alpha virt. eigenvalues -- 0.89945 0.90075 0.90627 0.91599 0.92473 Alpha virt. eigenvalues -- 0.92732 0.93736 0.94394 0.95164 0.96339 Alpha virt. eigenvalues -- 0.97817 0.98625 0.98990 1.00259 1.01416 Alpha virt. eigenvalues -- 1.02039 1.02609 1.04180 1.05444 1.06409 Alpha virt. eigenvalues -- 1.07397 1.09935 1.10555 1.11142 1.12798 Alpha virt. eigenvalues -- 1.13570 1.15276 1.16384 1.16552 1.18133 Alpha virt. eigenvalues -- 1.19358 1.21266 1.21396 1.22534 1.22623 Alpha virt. eigenvalues -- 1.23358 1.24194 1.25040 1.25488 1.27079 Alpha virt. eigenvalues -- 1.27422 1.29421 1.29824 1.30375 1.31412 Alpha virt. eigenvalues -- 1.31738 1.33028 1.34927 1.35234 1.35448 Alpha virt. eigenvalues -- 1.36267 1.36654 1.37186 1.37668 1.38403 Alpha virt. eigenvalues -- 1.39044 1.39977 1.41064 1.41958 1.42803 Alpha virt. eigenvalues -- 1.43662 1.43929 1.45630 1.46694 1.47049 Alpha virt. eigenvalues -- 1.47520 1.48657 1.49687 1.49785 1.50258 Alpha virt. eigenvalues -- 1.51521 1.51932 1.53505 1.53806 1.56549 Alpha virt. eigenvalues -- 1.57900 1.58890 1.61817 1.63096 1.64056 Alpha virt. eigenvalues -- 1.66235 1.66663 1.68412 1.70101 1.71807 Alpha virt. eigenvalues -- 1.72648 1.74412 1.75811 1.76176 1.77125 Alpha virt. eigenvalues -- 1.77785 1.78115 1.79147 1.79721 1.80635 Alpha virt. eigenvalues -- 1.81523 1.82022 1.82996 1.83530 1.84705 Alpha virt. eigenvalues -- 1.85149 1.87227 1.87923 1.88434 1.88658 Alpha virt. eigenvalues -- 1.89535 1.90962 1.91346 1.91806 1.92032 Alpha virt. eigenvalues -- 1.92850 1.92904 1.94904 1.95406 1.95858 Alpha virt. eigenvalues -- 1.96080 1.96795 1.97086 1.98137 1.99440 Alpha virt. eigenvalues -- 2.00093 2.01011 2.02296 2.02784 2.03172 Alpha virt. eigenvalues -- 2.04629 2.05700 2.05763 2.06584 2.06983 Alpha virt. eigenvalues -- 2.08314 2.09275 2.10271 2.10677 2.11021 Alpha virt. eigenvalues -- 2.12518 2.13448 2.14625 2.16143 2.17141 Alpha virt. eigenvalues -- 2.19027 2.20067 2.21881 2.22708 2.24316 Alpha virt. eigenvalues -- 2.24667 2.25565 2.26421 2.27430 2.27783 Alpha virt. eigenvalues -- 2.28508 2.30366 2.30452 2.30808 2.31533 Alpha virt. eigenvalues -- 2.32076 2.32939 2.34502 2.35872 2.36979 Alpha virt. eigenvalues -- 2.37465 2.38837 2.39051 2.39407 2.40189 Alpha virt. eigenvalues -- 2.42087 2.42856 2.43694 2.43911 2.44987 Alpha virt. eigenvalues -- 2.47071 2.47300 2.48141 2.49311 2.49622 Alpha virt. eigenvalues -- 2.50175 2.51055 2.51671 2.52547 2.52826 Alpha virt. eigenvalues -- 2.54542 2.55566 2.56977 2.58286 2.59578 Alpha virt. eigenvalues -- 2.59783 2.60636 2.61420 2.62550 2.63420 Alpha virt. eigenvalues -- 2.63675 2.64014 2.64442 2.65626 2.66308 Alpha virt. eigenvalues -- 2.67341 2.67682 2.69589 2.70587 2.70905 Alpha virt. eigenvalues -- 2.72030 2.74391 2.76423 2.77020 2.78092 Alpha virt. eigenvalues -- 2.80317 2.81955 2.82450 2.82928 2.83175 Alpha virt. eigenvalues -- 2.84827 2.87508 2.88995 2.90680 2.93872 Alpha virt. eigenvalues -- 2.95221 2.96419 2.97525 2.98729 3.04504 Alpha virt. eigenvalues -- 3.04774 3.06875 3.07334 3.09192 3.12879 Alpha virt. eigenvalues -- 3.14680 3.16561 3.18416 3.19110 3.21373 Alpha virt. eigenvalues -- 3.25306 3.26451 3.30431 3.33165 3.35969 Alpha virt. eigenvalues -- 3.38900 3.41342 3.41987 3.44174 3.44787 Alpha virt. eigenvalues -- 3.48749 3.51598 3.51975 3.57528 3.67852 Alpha virt. eigenvalues -- 3.81484 3.83666 3.94940 4.04021 4.04995 Alpha virt. eigenvalues -- 4.05995 4.10491 4.12466 4.13329 4.15453 Alpha virt. eigenvalues -- 4.16181 4.17961 4.18921 4.23314 4.25991 Alpha virt. eigenvalues -- 4.29319 4.33609 4.34688 4.40007 4.42281 Alpha virt. eigenvalues -- 4.42902 4.43832 4.48048 4.53056 4.62807 Alpha virt. eigenvalues -- 4.65907 4.71294 4.79362 4.90740 5.21703 Alpha virt. eigenvalues -- 5.48662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.191598 -0.000000 -0.000003 0.022881 -0.001144 0.000000 2 F -0.000000 9.112514 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.154865 0.000009 0.000001 -0.000000 4 O 0.022881 0.000000 0.000009 8.206298 0.290012 -0.000065 5 H -0.001144 0.000000 0.000001 0.290012 0.373342 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.778889 7 N -0.000000 0.000000 -0.000048 0.000154 0.000003 -0.068306 8 N -0.000026 0.000000 -0.000473 -0.003016 -0.000166 -0.076045 9 N -0.073499 -0.000000 -0.000007 0.000240 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448076 12 C 0.000005 -0.000000 -0.000013 0.002922 -0.000368 0.502910 13 C -0.000116 0.000000 -0.002237 -0.067509 0.008256 0.005791 14 C -0.001910 -0.000020 -0.002658 0.195022 -0.024997 -0.000071 15 C 0.000842 0.004363 -0.062480 -0.036041 -0.005017 -0.000214 16 C -0.000028 -0.041768 0.002033 -0.003744 0.003643 -0.000523 17 C -0.000007 0.271892 0.000141 0.000910 0.000009 -0.000076 18 C 0.000000 -0.042455 0.001847 -0.000006 -0.000029 0.000000 19 C -0.000001 0.004031 -0.038830 -0.000084 0.000011 0.000004 20 C -0.000063 0.000032 0.238578 0.002547 0.000404 0.000029 21 C -0.072162 0.000000 -0.002738 -0.055335 -0.003710 -0.000002 22 C 0.265212 0.000000 0.000895 -0.007355 0.001152 0.000000 23 C 0.314513 0.000000 0.000000 0.000637 -0.000138 0.000000 24 C -0.070754 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001900 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000133 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000125 -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 -0.040992 33 H 0.000033 0.000000 0.000000 0.005258 -0.000200 -0.029293 34 H -0.000048 -0.000980 -0.000016 0.008043 0.000636 0.000056 35 H -0.000000 0.000289 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004068 -0.000000 0.019416 0.002608 -0.000023 -0.000000 37 H -0.026972 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000010 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000080 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.012140 0.002857 -0.000194 -0.000182 43 H 0.001047 -0.000000 0.000144 -0.001499 -0.000269 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073499 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000048 -0.000473 -0.000007 0.000000 0.000014 -0.000013 4 O 0.000154 -0.003016 0.000240 0.000000 -0.000003 0.002922 5 H 0.000003 -0.000166 0.000003 0.000000 0.000002 -0.000368 6 N -0.068306 -0.076045 -0.000000 0.000000 0.448076 0.502910 7 N 6.799171 0.281621 -0.000000 0.000000 0.466130 -0.103995 8 N 0.281621 6.748237 0.000000 0.000000 -0.115095 0.374866 9 N -0.000000 0.000000 6.938172 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.741625 0.000000 0.000000 11 C 0.466130 -0.115095 0.000000 0.000000 4.718659 -0.124733 12 C -0.103995 0.374866 0.000000 0.000000 -0.124733 4.705962 13 C -0.052597 0.238132 -0.000026 -0.000000 0.009219 -0.043507 14 C 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-0.006936 -0.009961 -0.000165 -0.000157 -0.011110 0.000000 25 C -0.004514 -0.034945 0.002568 0.002728 -0.038757 0.000000 26 C 0.002276 0.374270 -0.026809 0.000448 0.004190 0.000000 27 C 0.000073 -0.029032 0.380201 0.003732 0.000433 -0.000000 28 C 0.000001 0.003270 -0.038237 -0.039062 0.003400 0.000000 29 C 0.000001 0.000495 0.003644 0.380769 -0.031980 -0.000000 30 C -0.000156 0.004087 0.000522 -0.027034 0.378218 -0.000000 31 C 0.000000 -0.000194 -0.005178 -0.005312 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000087 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 0.000370 37 H 0.431934 0.002360 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002360 0.521137 -0.003999 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003999 0.506124 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507432 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508402 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485495 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016814 43 1 S 0.001047 2 F -0.000000 3 F 0.000144 4 O -0.001499 5 H -0.000269 6 N 0.000082 7 N 0.002521 8 N -0.035327 9 N -0.000022 10 N 0.000000 11 C -0.000229 12 C -0.000835 13 C 0.385859 14 C -0.038901 15 C 0.005791 16 C 0.000027 17 C -0.000001 18 C -0.000000 19 C -0.000000 20 C 0.000023 21 C -0.002375 22 C 0.001149 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000990 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016814 43 H 0.498424 Mulliken charges: 1 1 S 0.444291 2 F -0.307896 3 F -0.320572 4 O -0.565771 5 H 0.358777 6 N -0.520074 7 N -0.285206 8 N -0.297375 9 N -0.495385 10 N -0.531590 11 C 0.187000 12 C 0.283250 13 C -0.072260 14 C 0.142686 15 C -0.009953 16 C -0.233568 17 C 0.346367 18 C -0.240342 19 C -0.203253 20 C 0.296506 21 C -0.065925 22 C 0.048523 23 C -0.345406 24 C 0.289969 25 C 0.054828 26 C -0.150984 27 C -0.114203 28 C 0.046017 29 C -0.108393 30 C -0.133650 31 C 0.287386 32 H 0.165906 33 H 0.191833 34 H 0.158486 35 H 0.145007 36 H 0.217443 37 H 0.234335 38 H 0.168374 39 H 0.180903 40 H 0.179987 41 H 0.176184 42 H 0.197591 43 H 0.200154 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.444291 2 F -0.307896 3 F -0.320572 4 O -0.206994 6 N -0.520074 7 N -0.285206 8 N -0.297375 9 N -0.495385 10 N -0.531590 11 C 0.352906 12 C 0.475084 13 C 0.325485 14 C 0.142686 15 C -0.009953 16 C -0.075081 17 C 0.346367 18 C -0.095335 19 C -0.203253 20 C 0.296506 21 C 0.151518 22 C 0.048523 23 C -0.111071 24 C 0.289969 25 C 0.054828 26 C 0.017390 27 C 0.066701 28 C 0.046017 29 C 0.071594 30 C 0.042534 31 C 0.287386 Electronic spatial extent (au): = 101930.3588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4537 Y= -10.6251 Z= 8.1245 Tot= 13.3830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.2063 YY= -335.2567 ZZ= -161.4046 XY= -12.0377 XZ= 41.6668 YZ= -29.4479 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.7496 YY= -109.3009 ZZ= 64.5513 XY= -12.0377 XZ= 41.6668 YZ= -29.4479 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.6008 YYY= -5889.7697 ZZZ= -4956.8974 XYY= -590.9171 XXY= -1401.0040 XXZ= -1140.9289 XZZ= 101.8170 YZZ= -2197.5494 YYZ= -2026.6371 XYZ= 195.4049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7436.1170 YYYY= -83644.9774 ZZZZ= -108829.9402 XXXY= -8378.4458 XXXZ= -5458.9665 YYYX= -11028.1932 YYYZ= -38104.3000 ZZZX= -644.6345 ZZZY= -50578.1228 XXYY= -12470.9029 XXZZ= -12322.3815 YYZZ= -35076.1398 XXYZ= -8978.3021 YYXZ= -1166.1205 ZZXY= 37.2033 N-N= 2.815179346254D+03 E-N=-9.735267895590D+03 KE= 1.741023113343D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\02-Apr-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,2.181778155 7,5.3358974346,7.7612401698\F,-0.070636171,7.3984055758,1.2433625878\F ,2.9493155613,10.1390210496,4.8565915633\O,2.6711876855,5.9088975323,5 .075672014\H,1.7228400284,5.7308117493,5.011319402\N,4.8606002622,6.19 31179356,1.5750063272\N,4.8227994814,8.2104352946,2.5995919202\N,4.674 6688776,7.2146857656,3.501331115\N,1.8542976466,7.7166323399,8.7780554 059\N,-0.0395881537,9.1499829078,15.9958896583\C,4.9337035057,7.546027 1372,1.4640883844\C,4.6885509054,6.0239613281,2.873254795\C,4.38101767 11,7.5037140789,4.8798793566\C,2.871769391,7.3023687444,5.1686872046\C ,2.0367079098,8.0865060381,4.1084013503\C,1.298743042,7.3800281586,3.1 554204878\C,0.6350547364,8.0897973761,2.1635053474\C,0.638919843,9.487 4097347,2.129373864\C,1.4035156566,10.177847058,3.0543731313\C,2.10012 5644,9.4763344088,4.0019380976\C,2.5073586095,7.8328745612,6.497186745 9\C,2.169243401,7.1080765847,7.6235901611\C,1.7709472909,5.4929541865, 9.3876287188\C,1.6391803198,6.8401423133,9.7652694993\C,1.2817285464,7 .3127241463,11.1097617008\C,1.2021546326,6.4337187156,12.1990912357\C, 0.8614385439,6.9021151421,13.4591106965\C,0.5966574749,8.2663657639,13 .6428787898\C,0.6762372418,9.1553240738,12.5608468239\C,1.0172735109,8 .6764228037,11.3060774025\C,0.2458277914,8.7535607482,14.9405369283\H, 5.0807460069,8.0565110022,0.5220463663\H,4.5712682321,5.0885976258,3.3 994736512\H,1.2737655579,6.2970417341,3.1298587512\H,0.0030064852,9.98 67329877,1.3975399095\H,2.5066189496,8.9106547637,6.619649622\H,1.6288 174376,4.6146872928,10.003879538\H,1.414826767,5.3769106426,12.0768109 643\H,0.8024358838,6.2202818592,14.3008372119\H,0.4699775783,10.210069 783,12.7099376385\H,1.081436348,9.3535794838,10.4612587754\H,4.6719179 831,8.5339307276,5.0722933444\H,4.9467627286,6.8308424099,5.528452342\ \Version=ES64L-G16RevA.03\HF=-1753.5902674\RMSD=3.872e-09\RMSF=3.347e- 07\Dipole=0.1784842,-4.1802229,3.1964092\Quadrupole=33.2702196,-81.262 5079,47.9922882,-8.949748,30.9782496,-21.893799\PG=C01 [X(C21H13F2N5O1 S1)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 6 hours 13 minutes 43.3 seconds. Elapsed time: 0 days 1 hours 34 minutes 41.0 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 2 23:00:51 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-89703.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1817781557,5.3358974346,7.7612401698 F,0,-0.070636171,7.3984055758,1.2433625878 F,0,2.9493155613,10.1390210496,4.8565915633 O,0,2.6711876855,5.9088975323,5.075672014 H,0,1.7228400284,5.7308117493,5.011319402 N,0,4.8606002622,6.1931179356,1.5750063272 N,0,4.8227994814,8.2104352946,2.5995919202 N,0,4.6746688776,7.2146857656,3.501331115 N,0,1.8542976466,7.7166323399,8.7780554059 N,0,-0.0395881537,9.1499829078,15.9958896583 C,0,4.9337035057,7.5460271372,1.4640883844 C,0,4.6885509054,6.0239613281,2.873254795 C,0,4.3810176711,7.5037140789,4.8798793566 C,0,2.871769391,7.3023687444,5.1686872046 C,0,2.0367079098,8.0865060381,4.1084013503 C,0,1.298743042,7.3800281586,3.1554204878 C,0,0.6350547364,8.0897973761,2.1635053474 C,0,0.638919843,9.4874097347,2.129373864 C,0,1.4035156566,10.177847058,3.0543731313 C,0,2.100125644,9.4763344088,4.0019380976 C,0,2.5073586095,7.8328745612,6.4971867459 C,0,2.169243401,7.1080765847,7.6235901611 C,0,1.7709472909,5.4929541865,9.3876287188 C,0,1.6391803198,6.8401423133,9.7652694993 C,0,1.2817285464,7.3127241463,11.1097617008 C,0,1.2021546326,6.4337187156,12.1990912357 C,0,0.8614385439,6.9021151421,13.4591106965 C,0,0.5966574749,8.2663657639,13.6428787898 C,0,0.6762372418,9.1553240738,12.5608468239 C,0,1.0172735109,8.6764228037,11.3060774025 C,0,0.2458277914,8.7535607482,14.9405369283 H,0,5.0807460069,8.0565110022,0.5220463663 H,0,4.5712682321,5.0885976258,3.3994736512 H,0,1.2737655579,6.2970417341,3.1298587512 H,0,0.0030064852,9.9867329877,1.3975399095 H,0,2.5066189496,8.9106547637,6.619649622 H,0,1.6288174376,4.6146872928,10.003879538 H,0,1.414826767,5.3769106426,12.0768109643 H,0,0.8024358838,6.2202818592,14.3008372119 H,0,0.4699775783,10.210069783,12.7099376385 H,0,1.081436348,9.3535794838,10.4612587754 H,0,4.6719179831,8.5339307276,5.0722933444 H,0,4.9467627286,6.8308424099,5.528452342 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7776 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6848 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3501 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.375 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4109 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3205 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3203 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3463 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4388 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3425 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3376 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1629 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5498 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5609 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4762 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3971 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3886 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.398 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3845 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0905 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3694 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3815 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4053 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0823 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4693 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4029 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3868 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0849 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4026 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3857 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.085 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8595 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.0065 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3988 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2556 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.8302 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.906 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.8114 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0475 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2227 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2391 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.536 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2864 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.182 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5316 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.5613 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7693 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8402 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.5213 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.2804 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8686 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7426 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0439 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2823 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.2169 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.1878 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.3804 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4657 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.8631 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.4011 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7672 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2536 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.8816 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3546 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7864 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8105 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.9302 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1966 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.822 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 119.193 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.4312 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.8254 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.6787 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.2765 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3128 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.4095 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7673 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7667 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.3829 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8164 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.4 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7787 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.5047 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2478 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2436 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5433 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.115 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3415 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5403 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7988 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6582 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6191 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4016 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.979 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.3283 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.7975 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.8741 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.5693 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9544 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4762 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6011 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1262 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2726 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0094 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9964 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4558 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.2464 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0701 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3268 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.1096 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.832 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.1123 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1964 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6685 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6217 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.3581 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.6735 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.6052 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2946 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.1874 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.8589 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.122 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.0716 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.9093 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.5003 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.3885 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.0611 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.9565 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1547 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.4822 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.728 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.1378 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6862 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9925 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.174 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -51.0059 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -169.3256 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.588 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.2321 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -50.0876 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2016 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.3815 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.2987 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8524 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.7843 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.7352 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.1967 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.5898 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.4783 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 8.1492 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.2697 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -108.8379 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.7432 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 131.7409 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -48.678 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.6438 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.723 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.5019 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.8648 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.0814 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.1471 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.9127 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.153 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7065 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.8338 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.2155 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.3248 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.91 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.6179 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.6659 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.8062 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0443 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.3045 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.652 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.3459 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.6553 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.9071 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9327 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.505 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3327 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6149 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.8561 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.426 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -172.4884 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 7.3654 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 8.2677 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -171.8785 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.9315 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6782 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.215 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.1753 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9428 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0434 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.2002 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9004 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0865 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.879 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.3166 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.4759 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0592 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9615 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7342 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1681 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0739 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9954 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9762 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.1023 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0569 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9552 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8642 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0341 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 2.181778 5.335897 7.761240 2 9 0 -0.070636 7.398406 1.243363 3 9 0 2.949316 10.139021 4.856592 4 8 0 2.671188 5.908898 5.075672 5 1 0 1.722840 5.730812 5.011319 6 7 0 4.860600 6.193118 1.575006 7 7 0 4.822799 8.210435 2.599592 8 7 0 4.674669 7.214686 3.501331 9 7 0 1.854298 7.716632 8.778055 10 7 0 -0.039588 9.149983 15.995890 11 6 0 4.933704 7.546027 1.464088 12 6 0 4.688551 6.023961 2.873255 13 6 0 4.381018 7.503714 4.879879 14 6 0 2.871769 7.302369 5.168687 15 6 0 2.036708 8.086506 4.108401 16 6 0 1.298743 7.380028 3.155420 17 6 0 0.635055 8.089797 2.163505 18 6 0 0.638920 9.487410 2.129374 19 6 0 1.403516 10.177847 3.054373 20 6 0 2.100126 9.476334 4.001938 21 6 0 2.507359 7.832875 6.497187 22 6 0 2.169243 7.108077 7.623590 23 6 0 1.770947 5.492954 9.387629 24 6 0 1.639180 6.840142 9.765269 25 6 0 1.281729 7.312724 11.109762 26 6 0 1.202155 6.433719 12.199091 27 6 0 0.861439 6.902115 13.459111 28 6 0 0.596657 8.266366 13.642879 29 6 0 0.676237 9.155324 12.560847 30 6 0 1.017274 8.676423 11.306077 31 6 0 0.245828 8.753561 14.940537 32 1 0 5.080746 8.056511 0.522046 33 1 0 4.571268 5.088598 3.399474 34 1 0 1.273766 6.297042 3.129859 35 1 0 0.003006 9.986733 1.397540 36 1 0 2.506619 8.910655 6.619650 37 1 0 1.628817 4.614687 10.003880 38 1 0 1.414827 5.376911 12.076811 39 1 0 0.802436 6.220282 14.300837 40 1 0 0.469978 10.210070 12.709938 41 1 0 1.081436 9.353579 10.461259 42 1 0 4.671918 8.533931 5.072293 43 1 0 4.946763 6.830842 5.528452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197919 0.000000 3 F 5.665341 5.448532 0.000000 4 O 2.789288 4.941946 4.244914 0.000000 5 H 2.815785 4.493876 4.578263 0.967067 0.000000 6 N 6.795617 5.087219 5.476492 4.138716 4.676271 7 N 6.471520 5.142418 3.510475 4.007179 4.644859 8 N 5.281210 5.258336 3.655860 2.863140 3.632525 9 N 2.609417 7.783202 4.737606 4.200340 4.260172 10 N 9.342974 14.856179 11.575651 11.709146 11.638628 11 C 7.218856 5.011380 4.708555 4.565381 5.117372 12 C 5.536221 5.214931 4.887973 2.988919 3.667792 13 C 4.223544 5.749136 2.999193 2.346336 3.197869 14 C 3.326324 4.906643 2.854823 1.410903 1.953099 15 C 4.574945 3.622544 2.367585 2.465797 2.542257 16 C 5.115838 2.351915 3.637364 2.781222 2.518756 17 C 6.427360 1.350069 4.099736 4.169278 3.854625 18 C 7.164732 2.377483 3.633214 5.061278 4.857213 19 C 6.797409 3.630176 2.374657 4.890457 4.869058 20 C 5.593053 4.079183 1.375031 3.769035 3.897452 21 C 2.817575 5.868346 2.864470 2.397756 2.691085 22 C 1.777561 6.768209 4.177489 2.860396 2.986652 23 C 1.684811 8.564534 6.595816 4.424524 4.383032 24 C 2.563845 8.709651 6.057572 4.891276 4.882382 25 C 3.991307 9.959019 7.061936 6.349139 6.315697 26 C 4.675403 11.071522 8.407981 7.292229 7.240805 27 C 6.054921 12.261304 9.425504 8.633870 8.571998 28 C 6.759728 12.447756 9.286586 9.124602 9.066484 29 C 6.315924 11.477370 8.092595 8.399223 8.355718 30 C 5.008099 10.201721 6.889691 7.015168 6.985587 31 C 8.183558 13.767686 10.531586 10.549409 10.483699 32 H 8.259036 5.243104 5.260050 5.581552 6.069430 33 H 4.979541 5.615274 5.500973 2.663238 3.335270 34 H 4.816428 2.565012 4.533197 2.426857 2.015485 35 H 8.177652 2.593961 4.546314 6.105456 5.842097 36 H 3.766648 6.150903 2.193909 3.379570 3.648621 37 H 2.419781 9.347935 7.665282 5.200841 5.116662 38 H 4.383383 11.120101 8.784300 7.132840 7.081051 39 H 6.741739 13.139554 10.447937 9.417689 9.347827 40 H 7.153840 11.818632 8.235728 9.034789 8.994562 41 H 4.964134 9.493134 5.959714 6.587692 6.575537 42 H 4.864016 6.200157 2.364361 3.300565 4.069184 43 H 3.855560 6.622569 3.922402 2.496645 3.445457 6 7 8 9 10 6 N 0.000000 7 N 2.262913 0.000000 8 N 2.188355 1.351515 0.000000 9 N 7.952538 6.872354 6.004187 0.000000 10 N 15.515050 14.282379 13.493835 7.598581 0.000000 11 C 1.359415 1.320267 2.080203 7.937629 15.442783 12 C 1.320479 2.207619 1.346290 6.764968 14.294434 13 C 3.587457 2.427826 1.438806 4.650314 12.075498 14 C 4.254460 3.351321 2.457277 3.772851 11.363010 15 C 4.239974 3.170831 2.843843 4.687830 12.114222 16 C 4.073486 3.662990 3.397627 5.660032 13.030791 17 C 4.668936 4.212117 4.344431 6.736325 13.889348 18 C 5.383518 4.399616 4.830612 6.986971 13.887206 19 C 5.478871 3.971025 4.436275 6.246705 13.062232 20 C 4.928461 3.313914 3.463226 5.095908 12.187689 21 C 5.696877 4.549183 3.748939 2.375366 9.922050 22 C 6.683257 5.787669 4.825095 1.342505 8.896275 23 C 8.430495 7.923127 6.785607 2.307222 7.766660 24 C 8.824772 7.959904 6.970753 1.337573 6.853777 25 C 10.245653 9.261105 8.331259 2.434714 5.384760 26 C 11.238919 10.412309 9.397835 3.711421 4.830703 27 C 12.558977 11.633281 10.667511 4.854018 3.507136 28 C 12.965844 11.824449 10.981220 5.054738 2.592730 29 C 12.123211 10.831131 10.091004 4.215112 3.508839 30 C 10.753218 9.513257 8.742270 2.830672 4.830689 31 C 14.369739 13.173556 12.362775 6.452796 1.162920 32 H 2.151609 2.099149 3.122452 8.870579 16.335646 33 H 2.152292 3.232483 2.131037 6.574012 14.015154 34 H 3.910722 4.066682 3.542062 5.852724 13.243826 35 H 6.165973 5.275468 5.825342 7.940570 14.622373 36 H 6.194728 4.692107 4.159406 2.551456 9.718762 37 H 9.164157 8.829179 7.636775 3.342985 7.697835 38 H 11.082755 10.462353 9.356433 4.068073 5.631214 39 H 13.357253 12.531687 11.515744 5.817783 3.487887 40 H 12.625378 11.187702 10.556997 4.857290 3.490118 41 H 10.160516 8.781252 8.119531 2.471858 5.650689 42 H 4.212603 2.498333 2.051423 4.726482 11.912295 43 H 4.005478 3.239887 2.081007 4.572514 11.824100 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460474 2.512128 0.000000 14 C 4.246763 3.194375 1.549768 0.000000 15 C 3.959431 3.579378 2.535865 1.560899 0.000000 16 C 4.012617 3.661875 3.534045 2.556108 1.397095 17 C 4.388992 4.604591 4.664163 3.828061 2.397345 18 C 4.759909 5.380367 5.050111 4.358606 2.798731 19 C 4.681635 5.298965 4.398747 3.859335 2.426029 20 C 4.265669 4.460129 3.140777 2.585124 1.395342 21 C 5.594775 4.600288 2.496924 1.476192 2.447884 22 C 6.765612 5.485244 3.546325 2.560828 3.651225 23 C 8.775000 7.157615 5.583496 4.720726 5.887901 24 C 8.958893 7.580546 5.641368 4.781370 5.806170 25 C 10.316509 9.005964 6.960855 6.150179 7.084333 26 C 11.419368 9.964642 8.051144 7.277963 8.299846 27 C 12.683790 11.290628 9.292608 8.540068 9.498411 28 C 12.948042 11.736983 9.575656 8.827080 9.644291 29 C 11.993911 10.943196 8.686223 7.930815 8.627693 30 C 10.652745 9.572164 7.347519 6.557037 7.293407 31 C 14.319531 13.145638 10.948915 10.222063 10.999426 32 H 1.081507 3.132612 4.448136 5.199960 4.704148 33 H 3.148974 1.079614 2.839117 3.304421 3.989239 34 H 4.210689 3.435284 3.764790 2.778690 2.177570 35 H 5.502113 6.311547 6.120380 5.445839 3.885302 36 H 5.859416 5.208579 2.918845 2.196636 2.684475 37 H 9.614731 7.886307 6.494341 5.669889 6.853945 38 H 11.389356 9.789862 8.069536 7.317940 8.439443 39 H 13.550169 12.071871 10.159129 9.425986 10.435131 40 H 12.389152 11.492615 9.161354 8.431713 8.997255 41 H 9.952702 9.037446 6.742480 5.951812 6.548039 42 H 3.750150 3.337064 1.087655 2.183248 2.841410 43 H 4.126829 2.787078 1.092461 2.158093 3.472989 16 17 18 19 20 16 C 0.000000 17 C 1.388578 0.000000 18 C 2.434994 1.398034 0.000000 19 C 2.801603 2.396691 1.384534 0.000000 20 C 2.398605 2.729240 2.375235 1.369403 0.000000 21 C 3.582349 4.727825 5.030541 4.309331 3.015471 22 C 4.560293 5.755870 6.179768 5.557659 4.327792 23 C 6.528740 7.760271 8.361784 7.886276 6.706813 24 C 6.640593 7.768959 8.143430 7.498796 6.354366 25 C 7.954644 9.003196 9.262280 8.550617 7.474767 26 C 9.093559 10.187109 10.537622 9.883568 8.789606 27 C 10.324034 11.360129 11.623089 10.921668 9.879224 28 C 10.548237 11.480796 11.578149 10.789867 9.832201 29 C 9.591727 10.451878 10.436824 9.588927 8.682478 30 C 8.257910 9.169343 9.220235 8.396075 7.427172 31 C 11.911515 12.800180 12.838183 12.027041 11.118173 32 H 4.657879 4.739163 4.935665 4.943154 4.796837 33 H 4.002454 5.101823 6.035401 6.004516 5.071661 34 H 1.083576 2.134423 3.403299 3.883707 3.398720 35 H 3.400586 2.141157 1.090546 2.177854 3.382500 36 H 3.975257 4.902426 4.897297 3.941295 2.708809 37 H 7.393068 8.633390 9.312957 8.904782 7.738284 38 H 9.144242 10.307348 10.791188 10.220250 9.081766 39 H 11.216579 12.281609 12.603388 11.937612 10.879026 40 H 9.999239 10.758719 10.606560 9.700642 8.889601 41 H 7.570826 8.405303 8.344701 7.459565 6.540307 42 H 4.047740 4.995455 5.082811 4.178148 2.940731 43 H 4.386449 5.612367 6.096605 5.466087 4.175191 21 22 23 24 25 21 C 0.000000 22 C 1.381463 0.000000 23 C 3.791066 2.424684 0.000000 24 C 3.524148 2.222509 1.405308 0.000000 25 C 4.800893 3.603187 2.552771 1.469274 0.000000 26 C 6.014392 4.724958 3.018755 2.505925 1.402006 27 C 7.214136 5.983818 4.403397 3.775339 2.421711 28 C 7.409427 6.328230 5.213245 4.261082 2.792031 29 C 6.470692 5.549486 4.967963 3.755340 2.422280 30 C 5.104641 4.165028 3.792485 2.476446 1.402908 31 C 8.789331 7.742406 6.617578 5.690869 4.221841 32 H 6.509581 7.733583 9.804343 9.937862 11.273219 33 H 4.624565 5.262241 6.622938 7.224154 8.672736 34 H 3.901209 4.653309 6.328778 6.667620 8.044285 35 H 6.075959 7.193257 9.336015 9.088289 10.154443 36 H 1.084716 2.090695 4.459103 3.864505 4.920858 37 H 4.839985 3.489245 1.082275 2.238234 2.936469 38 H 6.193351 4.837071 2.715141 2.744924 2.168011 39 H 8.148876 6.873279 5.060300 4.653573 3.406775 40 H 6.957029 6.195224 5.914511 4.625421 3.407949 41 H 4.478802 3.778620 4.066022 2.666992 2.150759 42 H 2.684608 3.847799 6.023727 5.838702 7.031056 43 H 2.809485 3.490140 5.173876 5.375017 6.694453 26 27 28 29 30 26 C 0.000000 27 C 1.386770 0.000000 28 C 2.410341 1.401806 0.000000 29 C 2.795459 2.432720 1.402631 0.000000 30 C 2.421028 2.794281 2.409503 1.385676 0.000000 31 C 3.716417 2.449786 1.429810 2.451447 3.716231 32 H 12.410895 13.656603 13.867492 12.866227 11.540859 33 H 9.518064 10.874189 11.437792 10.753617 9.381778 34 H 9.070545 10.355171 10.717290 9.872708 8.519260 35 H 11.433957 12.479313 12.379839 11.214451 10.046132 36 H 6.242356 7.315673 7.306765 6.221574 4.922969 37 H 2.882685 4.214240 5.257606 5.297440 4.308991 38 H 1.084908 2.131488 3.386875 3.880234 3.411577 39 H 2.150039 1.084842 2.159100 3.414376 3.879094 40 H 3.880448 3.414245 2.159725 1.085016 2.149984 41 H 3.400033 3.878813 3.397021 2.147501 1.084609 42 H 8.200085 9.355281 9.493907 8.510583 7.227503 43 H 7.660106 8.921339 9.318158 8.549572 7.226894 31 32 33 34 35 31 C 0.000000 32 H 15.223508 0.000000 33 H 12.858364 4.165053 0.000000 34 H 12.107157 4.938574 3.522294 0.000000 35 H 13.601193 5.502334 6.990600 4.269611 0.000000 36 H 8.623979 6.673564 5.407442 4.530954 5.890369 37 H 6.588894 10.661478 7.245743 7.085798 10.274786 38 H 4.579219 12.414983 9.238097 8.995248 11.717104 39 H 2.671428 14.544097 11.589846 11.181181 13.465523 40 H 2.673431 13.207638 11.390119 10.379585 11.324234 41 H 4.595889 10.791886 8.957556 7.945366 9.149584 42 H 10.817613 4.593454 3.831289 4.508233 6.116632 43 H 10.694997 5.155998 2.776502 4.419174 7.173898 36 37 38 39 40 36 H 0.000000 37 H 5.538852 0.000000 38 H 6.592417 2.218968 0.000000 39 H 8.315226 4.660975 2.456133 0.000000 40 H 6.551946 6.322497 4.965180 4.308120 0.000000 41 H 4.121321 4.792277 4.305236 4.963644 2.482743 42 H 2.687890 6.995818 8.344980 10.270924 8.876900 43 H 3.386832 5.995795 7.580863 9.721264 9.112328 41 42 43 41 H 0.000000 42 H 6.527199 0.000000 43 H 6.755555 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399288 0.0577968 0.0549706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2241163665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1793462535 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-89703.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2062 655. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3214 1144. Error on total polarization charges = 0.00980 SCF Done: E(RAPFD) = -1753.59026743 A.U. after 1 cycles NFock= 1 Conv=0.96D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.35081935D-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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) 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= 2.22D+03 2.51D+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= 4.12D+02 4.39D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.50D+00 2.20D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.53D-02 1.50D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.79D-05 9.20D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.15D-07 2.55D-05. 53 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.63D-10 8.68D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.96D-13 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 641.10 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 -- -89.04350 -24.75469 -24.75095 -19.23644 -14.46779 Alpha occ. eigenvalues -- -14.40990 -14.39931 -14.38395 -14.36784 -10.32547 Alpha occ. eigenvalues -- -10.31539 -10.29774 -10.29518 -10.29319 -10.28984 Alpha occ. eigenvalues -- -10.28105 -10.28002 -10.27544 -10.27340 -10.26898 Alpha occ. eigenvalues -- -10.26055 -10.26023 -10.25087 -10.24962 -10.24877 Alpha occ. eigenvalues -- -10.24561 -10.24099 -10.22778 -10.21975 -10.19496 Alpha occ. eigenvalues -- -8.05856 -6.00477 -6.00106 -5.99920 -1.24058 Alpha occ. eigenvalues -- -1.23069 -1.11267 -1.09471 -1.02527 -0.93897 Alpha occ. eigenvalues -- -0.93449 -0.90842 -0.88847 -0.87098 -0.85956 Alpha occ. eigenvalues -- -0.85645 -0.82638 -0.79347 -0.79227 -0.76466 Alpha occ. eigenvalues -- -0.75495 -0.73791 -0.68874 -0.67808 -0.65191 Alpha occ. eigenvalues -- -0.64888 -0.63266 -0.62391 -0.61870 -0.60847 Alpha occ. eigenvalues -- -0.59495 -0.58260 -0.56509 -0.56080 -0.54580 Alpha occ. eigenvalues -- -0.53808 -0.52931 -0.51712 -0.50855 -0.50785 Alpha occ. eigenvalues -- -0.49268 -0.48335 -0.47496 -0.47217 -0.46798 Alpha occ. eigenvalues -- -0.46696 -0.45577 -0.45359 -0.44795 -0.44409 Alpha occ. eigenvalues -- -0.43781 -0.43469 -0.42945 -0.42508 -0.42313 Alpha occ. eigenvalues -- -0.41880 -0.40004 -0.39684 -0.38476 -0.38369 Alpha occ. eigenvalues -- -0.38211 -0.37673 -0.36859 -0.35771 -0.35264 Alpha occ. eigenvalues -- -0.34576 -0.33598 -0.33446 -0.32522 -0.32107 Alpha occ. eigenvalues -- -0.30516 -0.29526 -0.28949 -0.28004 -0.26870 Alpha occ. eigenvalues -- -0.26401 -0.24137 -0.19318 Alpha virt. eigenvalues -- -0.15810 -0.07719 -0.02822 -0.01792 -0.00240 Alpha virt. eigenvalues -- 0.00450 0.00791 0.01290 0.02686 0.03247 Alpha virt. eigenvalues -- 0.05108 0.06572 0.08641 0.09714 0.10342 Alpha virt. eigenvalues -- 0.10845 0.11969 0.12711 0.13754 0.14221 Alpha virt. eigenvalues -- 0.15011 0.15321 0.15744 0.16441 0.16967 Alpha virt. eigenvalues -- 0.17280 0.17588 0.17717 0.18425 0.19205 Alpha virt. eigenvalues -- 0.19799 0.20376 0.20748 0.22004 0.22249 Alpha virt. eigenvalues -- 0.23072 0.23911 0.24778 0.25626 0.26764 Alpha virt. eigenvalues -- 0.27209 0.28601 0.29337 0.30024 0.30415 Alpha virt. eigenvalues -- 0.32239 0.32619 0.34257 0.34801 0.35326 Alpha virt. eigenvalues -- 0.36133 0.37200 0.38362 0.39821 0.40063 Alpha virt. eigenvalues -- 0.41148 0.43185 0.44436 0.45233 0.46526 Alpha virt. eigenvalues -- 0.47469 0.48541 0.49197 0.49652 0.50080 Alpha virt. eigenvalues -- 0.50524 0.51416 0.52324 0.53088 0.53216 Alpha virt. eigenvalues -- 0.53701 0.53962 0.54707 0.54945 0.55658 Alpha virt. eigenvalues -- 0.55980 0.56474 0.57071 0.57707 0.57875 Alpha virt. eigenvalues -- 0.58709 0.59208 0.59398 0.59686 0.60104 Alpha virt. eigenvalues -- 0.61042 0.61380 0.61941 0.62279 0.62581 Alpha virt. eigenvalues -- 0.63888 0.64291 0.65022 0.65449 0.66206 Alpha virt. eigenvalues -- 0.66464 0.66740 0.66993 0.67318 0.68125 Alpha virt. eigenvalues -- 0.70306 0.70394 0.70969 0.71276 0.72340 Alpha virt. eigenvalues -- 0.72467 0.72772 0.73715 0.74931 0.75878 Alpha virt. eigenvalues -- 0.76598 0.76941 0.77376 0.77629 0.78487 Alpha virt. eigenvalues -- 0.78795 0.79068 0.79790 0.80138 0.80740 Alpha virt. eigenvalues -- 0.82204 0.82335 0.83162 0.83532 0.83808 Alpha virt. eigenvalues -- 0.84048 0.84826 0.85761 0.86355 0.86503 Alpha virt. eigenvalues -- 0.86799 0.87660 0.88164 0.88457 0.89013 Alpha virt. eigenvalues -- 0.89945 0.90075 0.90627 0.91599 0.92473 Alpha virt. eigenvalues -- 0.92732 0.93736 0.94394 0.95164 0.96339 Alpha virt. eigenvalues -- 0.97817 0.98625 0.98990 1.00259 1.01416 Alpha virt. eigenvalues -- 1.02039 1.02609 1.04180 1.05444 1.06409 Alpha virt. eigenvalues -- 1.07397 1.09935 1.10555 1.11142 1.12798 Alpha virt. eigenvalues -- 1.13570 1.15276 1.16384 1.16552 1.18133 Alpha virt. eigenvalues -- 1.19358 1.21266 1.21396 1.22534 1.22623 Alpha virt. eigenvalues -- 1.23358 1.24194 1.25040 1.25488 1.27079 Alpha virt. eigenvalues -- 1.27422 1.29421 1.29824 1.30375 1.31412 Alpha virt. eigenvalues -- 1.31738 1.33028 1.34927 1.35234 1.35448 Alpha virt. eigenvalues -- 1.36267 1.36654 1.37186 1.37668 1.38403 Alpha virt. eigenvalues -- 1.39044 1.39977 1.41064 1.41958 1.42803 Alpha virt. eigenvalues -- 1.43662 1.43929 1.45630 1.46694 1.47049 Alpha virt. eigenvalues -- 1.47520 1.48657 1.49687 1.49785 1.50258 Alpha virt. eigenvalues -- 1.51521 1.51932 1.53505 1.53806 1.56549 Alpha virt. eigenvalues -- 1.57900 1.58890 1.61817 1.63096 1.64056 Alpha virt. eigenvalues -- 1.66235 1.66663 1.68412 1.70101 1.71807 Alpha virt. eigenvalues -- 1.72648 1.74412 1.75811 1.76176 1.77125 Alpha virt. eigenvalues -- 1.77785 1.78115 1.79147 1.79721 1.80635 Alpha virt. eigenvalues -- 1.81523 1.82022 1.82996 1.83530 1.84705 Alpha virt. eigenvalues -- 1.85149 1.87227 1.87923 1.88434 1.88658 Alpha virt. eigenvalues -- 1.89535 1.90962 1.91346 1.91806 1.92032 Alpha virt. eigenvalues -- 1.92850 1.92904 1.94904 1.95406 1.95858 Alpha virt. eigenvalues -- 1.96080 1.96795 1.97086 1.98137 1.99440 Alpha virt. eigenvalues -- 2.00093 2.01011 2.02296 2.02784 2.03172 Alpha virt. eigenvalues -- 2.04629 2.05700 2.05763 2.06584 2.06983 Alpha virt. eigenvalues -- 2.08314 2.09275 2.10271 2.10677 2.11021 Alpha virt. eigenvalues -- 2.12518 2.13448 2.14625 2.16143 2.17141 Alpha virt. eigenvalues -- 2.19027 2.20067 2.21881 2.22708 2.24316 Alpha virt. eigenvalues -- 2.24667 2.25565 2.26421 2.27430 2.27783 Alpha virt. eigenvalues -- 2.28508 2.30366 2.30452 2.30808 2.31533 Alpha virt. eigenvalues -- 2.32076 2.32939 2.34502 2.35872 2.36979 Alpha virt. eigenvalues -- 2.37465 2.38837 2.39051 2.39407 2.40189 Alpha virt. eigenvalues -- 2.42087 2.42856 2.43694 2.43911 2.44987 Alpha virt. eigenvalues -- 2.47071 2.47300 2.48141 2.49311 2.49622 Alpha virt. eigenvalues -- 2.50175 2.51055 2.51671 2.52547 2.52826 Alpha virt. eigenvalues -- 2.54542 2.55566 2.56977 2.58286 2.59578 Alpha virt. eigenvalues -- 2.59783 2.60636 2.61420 2.62550 2.63420 Alpha virt. eigenvalues -- 2.63675 2.64014 2.64442 2.65626 2.66308 Alpha virt. eigenvalues -- 2.67341 2.67682 2.69589 2.70587 2.70905 Alpha virt. eigenvalues -- 2.72030 2.74391 2.76423 2.77020 2.78092 Alpha virt. eigenvalues -- 2.80317 2.81955 2.82450 2.82928 2.83175 Alpha virt. eigenvalues -- 2.84827 2.87508 2.88995 2.90680 2.93872 Alpha virt. eigenvalues -- 2.95221 2.96419 2.97525 2.98729 3.04504 Alpha virt. eigenvalues -- 3.04774 3.06875 3.07334 3.09192 3.12879 Alpha virt. eigenvalues -- 3.14680 3.16561 3.18416 3.19110 3.21373 Alpha virt. eigenvalues -- 3.25306 3.26451 3.30431 3.33165 3.35969 Alpha virt. eigenvalues -- 3.38900 3.41342 3.41987 3.44174 3.44787 Alpha virt. eigenvalues -- 3.48749 3.51598 3.51975 3.57528 3.67852 Alpha virt. eigenvalues -- 3.81484 3.83666 3.94940 4.04021 4.04995 Alpha virt. eigenvalues -- 4.05995 4.10491 4.12466 4.13329 4.15453 Alpha virt. eigenvalues -- 4.16181 4.17961 4.18921 4.23314 4.25991 Alpha virt. eigenvalues -- 4.29319 4.33609 4.34688 4.40007 4.42281 Alpha virt. eigenvalues -- 4.42902 4.43832 4.48048 4.53056 4.62807 Alpha virt. eigenvalues -- 4.65907 4.71294 4.79362 4.90740 5.21703 Alpha virt. eigenvalues -- 5.48662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.191598 -0.000000 -0.000003 0.022881 -0.001144 0.000000 2 F -0.000000 9.112514 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.154865 0.000009 0.000001 -0.000000 4 O 0.022881 0.000000 0.000009 8.206298 0.290012 -0.000065 5 H -0.001144 0.000000 0.000001 0.290012 0.373342 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.778889 7 N -0.000000 0.000000 -0.000048 0.000154 0.000003 -0.068306 8 N -0.000026 0.000000 -0.000473 -0.003016 -0.000166 -0.076045 9 N -0.073499 -0.000000 -0.000007 0.000240 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448076 12 C 0.000005 -0.000000 -0.000013 0.002922 -0.000368 0.502910 13 C -0.000116 0.000000 -0.002237 -0.067509 0.008256 0.005791 14 C -0.001910 -0.000020 -0.002658 0.195022 -0.024997 -0.000071 15 C 0.000842 0.004363 -0.062480 -0.036041 -0.005017 -0.000214 16 C -0.000028 -0.041768 0.002033 -0.003744 0.003643 -0.000523 17 C -0.000007 0.271892 0.000141 0.000910 0.000009 -0.000076 18 C 0.000000 -0.042455 0.001847 -0.000006 -0.000029 0.000000 19 C -0.000001 0.004031 -0.038830 -0.000084 0.000011 0.000004 20 C -0.000063 0.000032 0.238578 0.002547 0.000404 0.000029 21 C -0.072162 0.000000 -0.002738 -0.055335 -0.003710 -0.000002 22 C 0.265212 0.000000 0.000895 -0.007355 0.001152 0.000000 23 C 0.314513 0.000000 0.000000 0.000637 -0.000138 0.000000 24 C -0.070754 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001900 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000133 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000125 -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 -0.040992 33 H 0.000033 0.000000 0.000000 0.005258 -0.000200 -0.029293 34 H -0.000048 -0.000980 -0.000016 0.008043 0.000636 0.000056 35 H -0.000000 0.000289 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004068 -0.000000 0.019416 0.002608 -0.000023 -0.000000 37 H -0.026972 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000010 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000080 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.012140 0.002857 -0.000194 -0.000182 43 H 0.001047 -0.000000 0.000144 -0.001499 -0.000269 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073499 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000048 -0.000473 -0.000007 0.000000 0.000014 -0.000013 4 O 0.000154 -0.003016 0.000240 0.000000 -0.000003 0.002922 5 H 0.000003 -0.000166 0.000003 0.000000 0.000002 -0.000368 6 N -0.068306 -0.076045 -0.000000 0.000000 0.448076 0.502910 7 N 6.799171 0.281621 -0.000000 0.000000 0.466130 -0.103995 8 N 0.281621 6.748237 0.000000 0.000000 -0.115095 0.374866 9 N -0.000000 0.000000 6.938172 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.741626 0.000000 0.000000 11 C 0.466130 -0.115095 0.000000 0.000000 4.718659 -0.124733 12 C -0.103995 0.374866 0.000000 0.000000 -0.124733 4.705962 13 C -0.052597 0.238132 -0.000026 -0.000000 0.009219 -0.043507 14 C -0.002183 -0.044300 0.002756 -0.000000 -0.000095 -0.002008 15 C -0.000085 -0.012049 -0.000081 -0.000000 0.000568 -0.000025 16 C -0.001119 0.004207 -0.000000 0.000000 0.000586 0.003320 17 C 0.000184 -0.000239 -0.000000 0.000000 0.000455 -0.000017 18 C -0.000149 0.000060 0.000000 0.000000 0.000019 0.000003 19 C 0.000106 -0.000287 -0.000001 0.000000 0.000001 -0.000034 20 C 0.004083 -0.002668 -0.000018 0.000000 0.000027 -0.000033 21 C -0.000131 0.004902 -0.046449 0.000000 -0.000006 0.000348 22 C -0.000001 -0.000006 0.368865 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.108801 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.464083 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064586 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004959 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000126 -0.000100 0.000000 0.000000 28 C 0.000000 -0.000000 -0.000003 -0.099493 0.000000 0.000000 29 C -0.000000 0.000000 0.000611 -0.000063 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009910 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.888745 0.000000 0.000000 32 H -0.047601 0.005362 -0.000000 0.000000 0.404108 0.005958 33 H 0.003058 -0.041050 -0.000000 0.000000 0.005400 0.390967 34 H -0.000054 0.000072 0.000000 0.000000 -0.000030 0.001081 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000010 0.000044 0.000698 -0.000000 -0.000000 -0.000006 37 H 0.000000 -0.000000 0.003637 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000021 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000530 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000519 -0.000000 0.000000 41 H -0.000000 0.000000 0.014869 -0.000000 0.000000 0.000000 42 H 0.004457 -0.029381 0.000002 0.000000 -0.000070 0.003983 43 H 0.002521 -0.035327 -0.000022 0.000000 -0.000229 -0.000835 13 14 15 16 17 18 1 S -0.000116 -0.001910 0.000842 -0.000028 -0.000007 0.000000 2 F 0.000000 -0.000020 0.004363 -0.041768 0.271892 -0.042455 3 F -0.002237 -0.002658 -0.062480 0.002033 0.000141 0.001847 4 O -0.067509 0.195022 -0.036041 -0.003744 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-0.057978 21 C -0.076864 0.367161 -0.068161 0.002543 0.000083 -0.000123 22 C -0.001537 -0.028394 0.001855 0.000105 -0.000003 -0.000002 23 C -0.000002 0.000047 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000005 -0.000173 0.000003 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000133 0.000002 0.000002 0.000006 0.000007 0.000006 33 H 0.001899 -0.000446 0.000150 0.000073 -0.000000 0.000000 34 H -0.000739 -0.009479 -0.043555 0.360674 -0.017095 0.006035 35 H 0.000001 0.000013 0.000562 0.005367 -0.045980 0.366010 36 H -0.001309 -0.023150 -0.008567 -0.000206 0.000005 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0.000094 0.001091 -0.001053 0.000197 0.000000 0.000000 43 H -0.000000 0.000023 -0.002375 0.001149 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.001900 0.000133 0.000000 -0.000001 0.000013 0.000125 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064586 0.004959 -0.000126 -0.000003 0.000611 -0.009910 10 N 0.000013 -0.000093 -0.000100 -0.099493 -0.000063 -0.000092 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C 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0.001109 0.005084 -0.040777 0.246629 -0.041157 0.004744 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004514 0.002276 0.000073 0.000001 0.000001 -0.000156 38 H -0.034945 0.374270 -0.029032 0.003270 0.000495 0.004087 39 H 0.002568 -0.026809 0.380201 -0.038237 0.003644 0.000522 40 H 0.002728 0.000448 0.003732 -0.039062 0.380769 -0.027034 41 H -0.038757 0.004190 0.000433 0.003400 -0.031980 0.378218 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000033 -0.000048 -0.000000 0.004068 2 F 0.000000 -0.000000 0.000000 -0.000980 0.000289 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.019416 4 O 0.000000 0.000000 0.005258 0.008043 -0.000000 0.002608 5 H 0.000000 0.000000 -0.000200 0.000636 -0.000000 -0.000023 6 N 0.000000 -0.040992 -0.029293 0.000056 0.000000 -0.000000 7 N 0.000000 -0.047601 0.003058 -0.000054 -0.000001 -0.000010 8 N 0.000000 0.005362 -0.041050 0.000072 -0.000000 0.000044 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000698 10 N 0.888745 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404108 0.005400 -0.000030 0.000001 -0.000000 12 C 0.000000 0.005958 0.390967 0.001081 -0.000000 -0.000006 13 C 0.000000 -0.000133 0.001899 -0.000739 0.000001 -0.001309 14 C 0.000000 0.000002 -0.000446 -0.009479 0.000013 -0.023150 15 C -0.000000 0.000002 0.000150 -0.043555 0.000562 -0.008567 16 C -0.000000 0.000006 0.000073 0.360674 0.005367 -0.000206 17 C -0.000000 0.000007 -0.000000 -0.017095 -0.045980 0.000005 18 C -0.000000 0.000006 0.000000 0.006035 0.366010 -0.000015 19 C 0.000000 0.000002 0.000000 -0.000105 -0.031477 0.000165 20 C 0.000000 0.000001 -0.000009 0.003353 0.002938 -0.000072 21 C -0.000000 -0.000000 0.000047 0.000542 0.000002 0.348148 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026196 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000440 25 C 0.001109 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005084 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040777 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246629 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041157 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004744 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.659099 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507484 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.471376 0.000106 0.000000 -0.000001 34 H -0.000000 0.000000 0.000106 0.533204 -0.000141 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000141 0.557421 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000022 0.000000 0.465993 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005178 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005312 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000071 42 H 0.000000 -0.000019 -0.000087 -0.000002 -0.000000 0.000370 43 H 0.000000 0.000005 0.000990 -0.000009 -0.000000 0.000070 37 38 39 40 41 42 1 S -0.026972 0.000010 -0.000000 -0.000000 0.000080 -0.000021 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 0.012140 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002857 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000194 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004457 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029381 9 N 0.003637 0.000021 0.000001 -0.000003 0.014869 0.000002 10 N 0.000000 -0.000000 0.000530 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000070 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003983 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375000 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029133 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006360 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000034 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001091 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000032 -0.001053 22 C 0.002586 -0.000001 -0.000000 0.000000 -0.000281 0.000197 23 C 0.361463 0.004216 0.000005 0.000001 0.000546 0.000000 24 C -0.006936 -0.009961 -0.000165 -0.000157 -0.011110 0.000000 25 C -0.004514 -0.034945 0.002568 0.002728 -0.038757 0.000000 26 C 0.002276 0.374270 -0.026809 0.000448 0.004190 0.000000 27 C 0.000073 -0.029032 0.380201 0.003732 0.000433 -0.000000 28 C 0.000001 0.003270 -0.038237 -0.039062 0.003400 0.000000 29 C 0.000001 0.000495 0.003644 0.380769 -0.031980 -0.000000 30 C -0.000156 0.004087 0.000522 -0.027034 0.378218 -0.000000 31 C 0.000000 -0.000194 -0.005178 -0.005312 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000087 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 0.000370 37 H 0.431934 0.002360 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002360 0.521137 -0.003999 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003999 0.506125 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507432 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508402 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485495 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016814 43 1 S 0.001047 2 F -0.000000 3 F 0.000144 4 O -0.001499 5 H -0.000269 6 N 0.000082 7 N 0.002521 8 N -0.035327 9 N -0.000022 10 N 0.000000 11 C -0.000229 12 C -0.000835 13 C 0.385859 14 C -0.038901 15 C 0.005791 16 C 0.000027 17 C -0.000001 18 C -0.000000 19 C -0.000000 20 C 0.000023 21 C -0.002375 22 C 0.001149 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000990 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016814 43 H 0.498424 Mulliken charges: 1 1 S 0.444291 2 F -0.307896 3 F -0.320571 4 O -0.565771 5 H 0.358777 6 N -0.520074 7 N -0.285206 8 N -0.297375 9 N -0.495385 10 N -0.531591 11 C 0.187000 12 C 0.283250 13 C -0.072260 14 C 0.142686 15 C -0.009953 16 C -0.233568 17 C 0.346367 18 C -0.240342 19 C -0.203253 20 C 0.296506 21 C -0.065925 22 C 0.048523 23 C -0.345407 24 C 0.289969 25 C 0.054828 26 C -0.150984 27 C -0.114203 28 C 0.046017 29 C -0.108393 30 C -0.133650 31 C 0.287387 32 H 0.165906 33 H 0.191833 34 H 0.158486 35 H 0.145007 36 H 0.217443 37 H 0.234335 38 H 0.168374 39 H 0.180903 40 H 0.179987 41 H 0.176184 42 H 0.197591 43 H 0.200154 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.444291 2 F -0.307896 3 F -0.320571 4 O -0.206994 6 N -0.520074 7 N -0.285206 8 N -0.297375 9 N -0.495385 10 N -0.531591 11 C 0.352906 12 C 0.475084 13 C 0.325485 14 C 0.142686 15 C -0.009953 16 C -0.075081 17 C 0.346367 18 C -0.095335 19 C -0.203253 20 C 0.296506 21 C 0.151518 22 C 0.048523 23 C -0.111071 24 C 0.289969 25 C 0.054828 26 C 0.017390 27 C 0.066701 28 C 0.046017 29 C 0.071594 30 C 0.042534 31 C 0.287387 APT charges: 1 1 S 0.534758 2 F -0.830540 3 F -0.337738 4 O -0.528641 5 H 0.244763 6 N -0.623682 7 N -0.313203 8 N -0.405085 9 N 0.130220 10 N -0.619685 11 C 0.305083 12 C 0.423318 13 C 0.562625 14 C -0.041096 15 C 0.482051 16 C -0.291945 17 C 0.786948 18 C 0.694766 19 C -1.018354 20 C 0.067756 21 C 0.724375 22 C -0.170255 23 C -0.743546 24 C -0.200887 25 C 0.195862 26 C -0.186620 27 C 0.057185 28 C -0.108992 29 C -0.005028 30 C -0.222246 31 C 0.522268 32 H 0.075383 33 H 0.127716 34 H 0.125705 35 H -0.083813 36 H 0.083044 37 H 0.185108 38 H 0.098587 39 H 0.060827 40 H 0.065294 41 H 0.114137 42 H 0.067358 43 H -0.003781 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.534758 2 F -0.830540 3 F -0.337738 4 O -0.283878 6 N -0.623682 7 N -0.313203 8 N -0.405085 9 N 0.130220 10 N -0.619685 11 C 0.380466 12 C 0.551034 13 C 0.626203 14 C -0.041096 15 C 0.482051 16 C -0.166240 17 C 0.786948 18 C 0.610953 19 C -1.018354 20 C 0.067756 21 C 0.807419 22 C -0.170255 23 C -0.558437 24 C -0.200887 25 C 0.195862 26 C -0.088033 27 C 0.118012 28 C -0.108992 29 C 0.060265 30 C -0.108109 31 C 0.522268 Electronic spatial extent (au): = 101930.3589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4537 Y= -10.6251 Z= 8.1245 Tot= 13.3830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.2063 YY= -335.2567 ZZ= -161.4047 XY= -12.0377 XZ= 41.6668 YZ= -29.4479 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.7496 YY= -109.3008 ZZ= 64.5512 XY= -12.0377 XZ= 41.6668 YZ= -29.4479 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.6008 YYY= -5889.7693 ZZZ= -4956.8995 XYY= -590.9169 XXY= -1401.0040 XXZ= -1140.9289 XZZ= 101.8171 YZZ= -2197.5503 YYZ= -2026.6373 XYZ= 195.4051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7436.1169 YYYY= -83644.9725 ZZZZ= -108829.9820 XXXY= -8378.4457 XXXZ= -5458.9665 YYYX= -11028.1909 YYYZ= -38104.3026 ZZZX= -644.6323 ZZZY= -50578.1440 XXYY= -12470.9024 XXZZ= -12322.3815 YYZZ= -35076.1498 XXYZ= -8978.3019 YYXZ= -1166.1192 ZZXY= 37.2047 N-N= 2.815179346254D+03 E-N=-9.735267893206D+03 KE= 1.741023112855D+03 Exact polarizability: 213.359 -59.255 523.098 11.516-302.9961186.830 Approx polarizability: 288.715-191.0751269.437 210.952********2311.880 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8881 -2.7149 0.0001 0.0008 0.0011 3.1001 Low frequencies --- 11.2081 12.6680 28.2038 Diagonal vibrational polarizability: 286.6735480 232.5392819 437.6461440 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.1072 12.4113 28.1326 Red. masses -- 3.7944 9.6622 8.4213 Frc consts -- 0.0003 0.0009 0.0039 IR Inten -- 0.1736 0.7680 3.1662 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.00 0.07 -0.02 0.01 -0.15 -0.08 -0.00 2 9 0.02 0.04 -0.03 -0.21 0.05 0.25 0.04 -0.06 0.01 3 9 0.02 -0.00 0.00 0.18 -0.04 -0.01 0.02 -0.08 0.04 4 8 -0.04 0.00 -0.00 0.11 -0.03 -0.00 0.05 -0.08 -0.00 5 1 -0.04 0.02 0.00 0.10 -0.03 0.02 0.05 -0.09 -0.04 6 7 -0.02 -0.03 0.01 -0.10 0.02 -0.13 -0.03 0.28 -0.12 7 7 0.01 -0.03 0.01 -0.00 -0.00 -0.08 0.08 0.16 0.11 8 7 -0.01 -0.03 0.01 0.03 -0.02 -0.10 0.03 0.07 -0.01 9 7 -0.00 0.01 0.00 0.12 -0.01 -0.00 -0.03 -0.06 -0.01 10 7 -0.00 -0.02 0.01 -0.24 0.04 -0.11 0.20 0.16 -0.01 11 6 0.01 -0.03 0.01 -0.08 0.02 -0.11 0.04 0.28 0.03 12 6 -0.03 -0.03 0.01 -0.03 -0.00 -0.13 -0.04 0.14 -0.14 13 6 -0.01 -0.02 0.01 0.11 -0.05 -0.08 0.04 -0.06 0.02 14 6 -0.02 -0.00 -0.00 0.12 -0.04 0.00 0.04 -0.08 0.01 15 6 0.00 0.01 -0.01 0.06 -0.01 0.06 0.03 -0.08 0.02 16 6 -0.00 0.02 -0.01 -0.04 0.01 0.13 0.04 -0.07 0.01 17 6 0.02 0.03 -0.02 -0.11 0.03 0.19 0.03 -0.06 0.02 18 6 0.04 0.03 -0.02 -0.08 0.03 0.20 0.02 -0.06 0.04 19 6 0.04 0.02 -0.01 0.02 0.01 0.13 0.01 -0.07 0.05 20 6 0.02 0.01 -0.00 0.09 -0.01 0.06 0.02 -0.07 0.04 21 6 -0.02 0.00 -0.00 0.17 -0.03 0.01 0.02 -0.09 0.01 22 6 -0.01 0.00 -0.00 0.13 -0.02 0.01 -0.04 -0.08 -0.00 23 6 -0.00 0.01 0.00 0.03 -0.01 -0.00 -0.18 -0.06 -0.01 24 6 0.01 0.01 0.00 0.06 -0.01 -0.01 -0.10 -0.05 -0.01 25 6 0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.01 -0.02 26 6 0.24 0.04 0.05 0.02 0.02 -0.01 -0.02 0.02 0.01 27 6 0.24 0.03 0.05 -0.04 0.03 -0.03 0.04 0.06 0.02 28 6 0.00 -0.01 0.01 -0.11 0.03 -0.07 0.05 0.07 -0.02 29 6 -0.23 -0.04 -0.04 -0.11 0.01 -0.08 -0.02 0.03 -0.05 30 6 -0.22 -0.03 -0.04 -0.05 -0.00 -0.06 -0.08 -0.01 -0.05 31 6 -0.00 -0.01 0.01 -0.18 0.04 -0.09 0.13 0.11 -0.01 32 1 0.02 -0.03 0.01 -0.12 0.04 -0.10 0.07 0.38 0.09 33 1 -0.04 -0.03 0.01 -0.02 -0.02 -0.14 -0.09 0.09 -0.24 34 1 -0.01 0.02 -0.02 -0.08 0.01 0.12 0.05 -0.07 -0.00 35 1 0.05 0.04 -0.03 -0.14 0.05 0.26 0.01 -0.06 0.05 36 1 -0.01 0.00 -0.00 0.22 -0.03 0.02 0.06 -0.09 0.02 37 1 -0.02 0.01 0.01 -0.03 -0.00 -0.01 -0.26 -0.05 -0.01 38 1 0.44 0.07 0.08 0.07 0.03 0.02 -0.01 0.02 0.04 39 1 0.42 0.06 0.08 -0.04 0.05 -0.02 0.09 0.09 0.04 40 1 -0.41 -0.07 -0.07 -0.17 0.00 -0.11 -0.02 0.03 -0.08 41 1 -0.40 -0.06 -0.07 -0.06 -0.01 -0.07 -0.12 -0.04 -0.08 42 1 -0.00 -0.03 0.01 0.13 -0.06 -0.07 0.04 -0.08 0.11 43 1 -0.03 -0.03 0.01 0.13 -0.07 -0.12 0.04 -0.12 -0.04 4 5 6 A A A Frequencies -- 29.9356 43.3030 47.2607 Red. masses -- 8.7564 7.0469 9.3177 Frc consts -- 0.0046 0.0078 0.0123 IR Inten -- 0.8968 1.9425 3.0025 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.02 -0.07 0.13 -0.05 0.04 0.05 -0.11 0.00 2 9 -0.21 -0.01 0.15 -0.18 0.11 0.00 0.13 0.14 -0.10 3 9 0.02 0.03 -0.07 0.03 -0.06 -0.03 -0.15 0.02 0.22 4 8 0.08 0.03 -0.03 -0.14 -0.05 -0.05 0.03 -0.02 -0.06 5 1 0.09 -0.00 -0.08 -0.14 -0.03 0.02 0.03 -0.03 -0.05 6 7 0.32 -0.10 0.12 0.13 0.08 0.02 0.09 -0.08 0.05 7 7 0.05 -0.03 -0.03 0.16 0.02 0.14 -0.17 -0.03 -0.07 8 7 0.09 0.02 0.04 -0.02 -0.02 0.06 -0.00 0.00 -0.01 9 7 -0.05 0.01 -0.04 -0.08 -0.06 -0.02 0.00 -0.11 -0.01 10 7 0.18 -0.02 0.02 -0.05 0.10 -0.07 0.04 0.25 -0.14 11 6 0.19 -0.10 0.03 0.24 0.08 0.11 -0.11 -0.08 -0.03 12 6 0.26 -0.03 0.13 -0.03 0.01 -0.01 0.15 -0.03 0.06 13 6 0.03 0.08 0.01 -0.10 -0.08 0.05 -0.01 0.03 -0.01 14 6 0.04 0.03 -0.02 -0.12 -0.05 -0.03 0.00 -0.02 -0.01 15 6 0.00 0.02 -0.01 -0.06 -0.02 -0.05 -0.02 0.02 0.04 16 6 -0.06 0.01 0.04 -0.12 0.03 -0.03 0.06 0.06 -0.05 17 6 -0.14 -0.00 0.09 -0.10 0.07 -0.02 0.04 0.10 -0.00 18 6 -0.16 -0.00 0.09 -0.02 0.06 -0.02 -0.07 0.11 0.13 19 6 -0.09 0.01 0.03 0.03 0.02 -0.03 -0.14 0.08 0.21 20 6 -0.02 0.02 -0.02 0.00 -0.02 -0.04 -0.11 0.04 0.16 21 6 0.00 0.02 -0.03 -0.15 -0.05 -0.04 -0.00 -0.08 0.01 22 6 -0.05 0.02 -0.05 -0.06 -0.06 -0.01 0.02 -0.11 -0.01 23 6 -0.15 0.01 -0.08 0.19 -0.04 0.05 0.05 -0.11 0.00 24 6 -0.10 0.01 -0.06 0.05 -0.05 0.01 0.01 -0.11 -0.01 25 6 -0.07 -0.00 -0.05 0.05 -0.03 0.01 -0.00 -0.07 -0.02 26 6 -0.02 -0.01 -0.05 0.02 -0.00 0.02 -0.00 -0.01 0.02 27 6 0.04 -0.01 -0.03 0.00 0.02 0.01 -0.00 0.05 -0.00 28 6 0.04 -0.01 -0.02 0.01 0.03 -0.03 0.01 0.06 -0.07 29 6 -0.02 -0.01 -0.02 0.04 0.01 -0.04 -0.00 0.01 -0.12 30 6 -0.08 -0.01 -0.04 0.05 -0.02 -0.02 -0.01 -0.06 -0.10 31 6 0.12 -0.02 0.00 -0.02 0.06 -0.05 0.02 0.15 -0.10 32 1 0.19 -0.15 0.00 0.38 0.13 0.16 -0.21 -0.11 -0.07 33 1 0.34 0.00 0.19 -0.15 -0.01 -0.08 0.30 -0.02 0.12 34 1 -0.05 0.01 0.04 -0.19 0.03 -0.03 0.14 0.06 -0.14 35 1 -0.22 -0.01 0.15 -0.00 0.10 -0.01 -0.09 0.13 0.16 36 1 0.02 0.02 -0.02 -0.22 -0.05 -0.05 -0.03 -0.08 0.05 37 1 -0.20 0.00 -0.10 0.33 -0.04 0.09 0.07 -0.11 0.01 38 1 -0.01 -0.00 -0.06 0.00 -0.01 0.04 -0.01 -0.02 0.07 39 1 0.09 -0.01 -0.03 -0.02 0.04 0.02 0.00 0.10 0.03 40 1 -0.03 -0.01 -0.01 0.04 0.01 -0.07 0.00 0.02 -0.18 41 1 -0.12 -0.00 -0.04 0.07 -0.04 -0.04 -0.01 -0.10 -0.13 42 1 -0.01 0.10 -0.03 -0.08 -0.10 0.11 -0.05 0.05 -0.04 43 1 0.04 0.13 0.06 -0.16 -0.12 0.06 0.03 0.07 -0.00 7 8 9 A A A Frequencies -- 60.2641 79.4127 90.9141 Red. masses -- 10.1612 6.1155 8.0103 Frc consts -- 0.0217 0.0227 0.0390 IR Inten -- 0.8216 0.3592 0.6158 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.01 0.04 0.04 0.04 0.00 0.04 0.02 0.10 2 9 -0.02 0.01 0.05 0.08 -0.01 -0.04 0.03 0.09 -0.10 3 9 0.09 0.01 -0.04 -0.10 0.03 0.07 0.05 -0.13 0.03 4 8 0.05 0.02 0.02 -0.01 0.00 0.01 -0.05 -0.11 -0.05 5 1 0.05 0.00 0.08 -0.02 0.03 0.00 -0.06 -0.09 0.02 6 7 -0.13 -0.03 0.01 -0.07 -0.05 -0.06 0.23 0.05 -0.12 7 7 -0.05 -0.01 -0.02 0.28 -0.07 0.00 -0.18 0.01 -0.05 8 7 0.00 0.01 0.01 0.00 -0.07 -0.04 -0.02 -0.05 -0.09 9 7 -0.20 -0.01 -0.04 0.03 0.04 -0.01 -0.04 0.07 -0.04 10 7 0.39 0.05 0.08 0.08 -0.07 0.05 0.03 -0.22 0.17 11 6 -0.13 -0.03 -0.01 0.23 -0.06 -0.01 -0.03 0.07 -0.07 12 6 -0.05 -0.00 0.03 -0.21 -0.05 -0.08 0.22 -0.02 -0.13 13 6 0.03 0.03 0.01 0.02 -0.04 -0.04 -0.02 -0.14 -0.07 14 6 0.03 0.03 0.02 0.03 0.00 -0.01 -0.02 -0.11 -0.05 15 6 0.03 0.02 0.02 0.02 0.00 -0.00 -0.02 -0.08 -0.02 16 6 -0.01 0.01 0.04 0.08 -0.01 -0.05 -0.01 -0.03 -0.06 17 6 0.02 0.01 0.02 -0.00 -0.00 0.01 0.00 0.03 -0.03 18 6 0.08 0.01 -0.03 -0.16 0.00 0.13 -0.02 0.04 0.06 19 6 0.11 0.01 -0.05 -0.20 0.01 0.15 -0.02 -0.02 0.10 20 6 0.07 0.01 -0.02 -0.09 0.01 0.07 -0.00 -0.07 0.04 21 6 -0.03 0.03 0.00 0.06 0.02 -0.01 -0.00 -0.07 -0.05 22 6 -0.03 0.01 -0.00 0.05 0.04 -0.00 -0.01 0.01 -0.00 23 6 0.13 -0.01 0.01 0.00 0.05 -0.01 0.02 0.10 0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.05 -0.02 -0.02 0.12 0.01 25 6 -0.23 -0.04 -0.05 -0.04 0.04 -0.02 -0.04 0.13 0.01 26 6 -0.22 -0.04 -0.05 -0.05 0.02 -0.04 -0.04 0.10 -0.02 27 6 -0.14 -0.03 -0.03 -0.04 0.00 -0.03 -0.03 0.05 -0.00 28 6 -0.08 -0.02 -0.02 -0.03 0.00 -0.01 -0.03 0.05 0.05 29 6 -0.17 -0.03 -0.04 -0.05 0.01 0.00 -0.04 0.08 0.08 30 6 -0.25 -0.04 -0.05 -0.05 0.03 -0.01 -0.05 0.12 0.05 31 6 0.15 0.01 0.03 0.02 -0.03 0.02 -0.01 -0.06 0.10 32 1 -0.18 -0.04 -0.03 0.42 -0.06 0.02 -0.10 0.13 -0.05 33 1 -0.03 0.01 0.05 -0.45 -0.04 -0.12 0.39 -0.06 -0.16 34 1 -0.05 0.01 0.08 0.19 -0.01 -0.11 -0.01 -0.03 -0.11 35 1 0.10 0.01 -0.04 -0.25 -0.01 0.19 -0.04 0.07 0.10 36 1 -0.13 0.03 -0.02 0.07 0.02 -0.02 0.00 -0.06 -0.10 37 1 0.25 -0.02 0.03 -0.01 0.05 -0.01 0.05 0.13 0.12 38 1 -0.24 -0.04 -0.06 -0.04 0.02 -0.05 -0.04 0.10 -0.04 39 1 -0.10 -0.02 -0.03 -0.04 -0.01 -0.04 -0.03 0.02 -0.03 40 1 -0.15 -0.03 -0.03 -0.05 0.01 0.02 -0.04 0.08 0.11 41 1 -0.28 -0.05 -0.06 -0.06 0.05 0.00 -0.05 0.16 0.08 42 1 0.03 0.03 -0.01 0.04 -0.04 -0.08 0.01 -0.16 0.00 43 1 0.03 0.04 0.01 0.02 -0.03 -0.03 -0.03 -0.20 -0.13 10 11 12 A A A Frequencies -- 102.9851 128.2071 138.6377 Red. masses -- 6.8421 7.7261 9.8007 Frc consts -- 0.0428 0.0748 0.1110 IR Inten -- 3.5742 1.1551 2.7544 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.02 0.06 -0.05 -0.02 -0.04 -0.01 2 9 -0.03 -0.02 0.02 0.05 -0.02 -0.07 -0.17 0.03 0.07 3 9 -0.12 0.05 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 -0.02 -0.03 -0.03 5 1 -0.03 0.01 0.09 -0.21 0.13 0.03 -0.02 -0.02 -0.06 6 7 0.19 -0.02 -0.09 0.05 0.05 0.00 -0.10 0.02 0.09 7 7 0.01 0.00 -0.15 -0.10 -0.01 0.11 0.02 0.01 0.14 8 7 -0.12 0.03 -0.15 0.01 -0.07 0.06 0.10 -0.01 0.13 9 7 0.16 -0.03 0.10 0.25 0.04 0.10 0.28 0.01 0.00 10 7 0.09 0.10 0.04 0.15 0.20 -0.03 0.17 -0.27 0.07 11 6 0.19 -0.03 -0.12 -0.07 0.07 0.07 -0.10 0.03 0.11 12 6 -0.01 0.01 -0.11 0.09 -0.03 -0.00 0.02 -0.00 0.11 13 6 -0.07 0.05 -0.14 -0.02 -0.14 0.06 0.01 -0.03 0.10 14 6 -0.03 0.02 0.01 -0.05 0.01 -0.00 -0.02 -0.03 -0.02 15 6 -0.09 0.04 0.06 0.02 0.01 -0.04 0.01 -0.03 -0.05 16 6 -0.10 0.03 0.07 0.03 0.01 -0.06 0.00 -0.01 -0.05 17 6 -0.01 0.00 -0.01 -0.02 -0.00 -0.03 -0.02 0.01 -0.03 18 6 0.14 -0.00 -0.14 -0.15 -0.00 0.05 0.11 -0.00 -0.10 19 6 0.12 0.00 -0.13 -0.13 -0.00 0.03 0.08 -0.00 -0.07 20 6 -0.03 0.03 0.00 0.00 0.01 -0.06 -0.03 -0.02 -0.00 21 6 0.10 -0.01 0.07 0.06 0.06 0.02 0.06 -0.04 -0.02 22 6 0.13 -0.02 0.08 0.14 0.07 0.05 0.17 -0.04 -0.00 23 6 -0.06 -0.03 0.03 0.03 0.01 -0.03 -0.00 0.01 -0.01 24 6 0.04 -0.03 0.06 0.15 0.00 0.04 0.15 0.03 -0.02 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.04 0.06 0.08 -0.06 26 6 -0.06 -0.03 0.06 -0.03 -0.07 0.02 -0.01 0.08 -0.08 27 6 -0.08 -0.02 0.05 -0.12 -0.09 0.00 -0.10 0.09 -0.11 28 6 -0.08 -0.02 0.04 -0.13 -0.09 0.00 -0.11 0.09 -0.14 29 6 -0.08 -0.03 0.03 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.04 -0.03 -0.07 0.02 0.00 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.00 -0.01 -0.01 -0.08 32 1 0.33 -0.05 -0.11 -0.14 0.13 0.10 -0.18 0.04 0.11 33 1 -0.07 0.02 -0.10 0.19 -0.07 -0.05 0.05 -0.01 0.10 34 1 -0.17 0.03 0.14 0.09 0.01 -0.09 -0.04 -0.01 -0.04 35 1 0.28 -0.01 -0.26 -0.23 -0.01 0.11 0.20 0.01 -0.17 36 1 0.15 -0.01 0.10 0.15 0.07 0.00 0.07 -0.04 -0.00 37 1 -0.16 -0.04 0.01 -0.06 -0.01 -0.08 -0.13 0.03 -0.02 38 1 -0.04 -0.03 0.07 0.00 -0.07 0.02 0.02 0.08 -0.05 39 1 -0.09 -0.01 0.06 -0.15 -0.10 -0.00 -0.14 0.11 -0.10 40 1 -0.09 -0.03 0.01 -0.16 -0.10 0.00 -0.11 0.09 -0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.03 0.04 0.06 -0.13 42 1 -0.09 0.07 -0.19 0.08 -0.19 0.15 -0.02 -0.02 0.13 43 1 0.01 0.10 -0.16 -0.12 -0.25 0.03 -0.05 -0.03 0.14 13 14 15 A A A Frequencies -- 159.1723 163.6914 178.6363 Red. masses -- 8.0142 8.6866 9.1091 Frc consts -- 0.1196 0.1371 0.1713 IR Inten -- 10.3288 16.9658 4.3162 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 -0.08 -0.02 0.08 0.00 0.05 -0.11 0.10 2 9 -0.04 -0.09 0.16 -0.17 0.14 -0.05 -0.13 -0.02 0.06 3 9 -0.16 0.06 0.21 -0.11 -0.16 0.13 -0.11 0.23 -0.08 4 8 -0.17 0.01 0.08 0.19 -0.08 -0.06 -0.05 0.02 -0.17 5 1 -0.20 0.13 0.10 0.21 -0.18 -0.16 -0.07 0.10 0.01 6 7 0.09 0.04 -0.09 -0.10 -0.02 0.02 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.09 0.01 -0.02 0.05 -0.04 0.03 8 7 -0.02 -0.14 -0.00 0.12 0.04 0.01 0.15 -0.08 0.01 9 7 -0.11 0.08 -0.04 0.02 0.09 -0.01 -0.00 -0.08 0.00 10 7 -0.07 0.09 -0.13 0.01 0.31 -0.04 -0.12 0.03 0.08 11 6 -0.02 0.06 0.03 -0.04 -0.02 -0.02 -0.07 0.02 -0.01 12 6 0.08 -0.08 -0.10 0.01 0.02 0.03 0.09 -0.05 -0.05 13 6 0.01 -0.20 0.02 0.06 0.06 -0.01 0.09 -0.10 0.00 14 6 -0.00 -0.01 0.03 0.05 -0.06 -0.06 0.05 0.00 -0.07 15 6 0.04 0.02 0.05 0.03 -0.12 -0.11 0.15 0.10 -0.14 16 6 0.07 -0.01 0.06 0.03 -0.07 -0.15 0.19 0.09 -0.16 17 6 0.05 -0.04 0.06 -0.02 0.02 -0.08 0.01 0.03 -0.08 18 6 0.12 -0.04 -0.02 0.05 0.02 -0.03 -0.08 0.03 -0.09 19 6 0.07 -0.00 -0.01 0.05 -0.03 0.01 -0.06 0.03 -0.12 20 6 -0.01 0.02 0.07 -0.01 -0.12 -0.02 0.03 0.12 -0.11 21 6 0.03 0.09 -0.00 -0.03 -0.02 -0.07 0.07 -0.08 -0.01 22 6 -0.04 0.11 -0.03 -0.00 0.06 -0.02 0.07 -0.09 0.02 23 6 0.01 0.06 -0.09 0.01 0.09 -0.00 -0.12 -0.05 0.06 24 6 -0.07 0.05 -0.07 0.03 0.10 0.00 -0.11 -0.04 0.02 25 6 -0.04 -0.00 -0.06 0.02 0.03 0.04 -0.11 -0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.04 -0.01 -0.06 0.01 0.07 27 6 0.08 -0.07 -0.05 -0.02 -0.15 0.03 0.05 0.03 0.10 28 6 0.09 -0.08 -0.02 -0.05 -0.17 0.12 0.08 0.04 0.12 29 6 0.06 -0.04 0.01 -0.05 -0.11 0.16 0.04 0.01 0.10 30 6 -0.01 -0.01 -0.02 -0.02 0.00 0.13 -0.06 -0.01 0.07 31 6 0.04 -0.04 -0.05 -0.03 -0.06 0.09 0.02 0.04 0.11 32 1 -0.05 0.15 0.08 -0.10 -0.05 -0.04 -0.18 0.06 0.00 33 1 0.14 -0.14 -0.19 0.01 0.04 0.06 0.16 -0.08 -0.09 34 1 0.07 -0.01 0.09 -0.01 -0.07 -0.20 0.26 0.09 -0.16 35 1 0.16 -0.06 -0.07 0.07 0.06 -0.02 -0.16 0.01 -0.03 36 1 0.08 0.09 -0.04 -0.06 -0.01 -0.15 0.05 -0.08 0.03 37 1 0.06 0.05 -0.10 -0.00 0.10 -0.00 -0.19 -0.04 0.06 38 1 -0.00 -0.04 -0.13 0.04 -0.03 -0.07 -0.09 0.01 0.08 39 1 0.11 -0.10 -0.07 -0.01 -0.22 -0.03 0.08 0.03 0.10 40 1 0.07 -0.05 0.06 -0.08 -0.12 0.24 0.07 0.02 0.09 41 1 -0.03 0.01 -0.00 -0.03 0.07 0.19 -0.09 0.00 0.07 42 1 0.14 -0.25 0.08 -0.03 0.09 -0.03 0.14 -0.12 0.05 43 1 -0.07 -0.32 -0.03 0.08 0.13 0.04 0.01 -0.15 0.02 16 17 18 A A A Frequencies -- 190.2479 226.8107 246.7364 Red. masses -- 7.6206 7.4342 7.0664 Frc consts -- 0.1625 0.2253 0.2535 IR Inten -- 5.1775 9.9254 3.3581 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.09 0.13 -0.00 -0.07 0.12 2 9 0.00 -0.08 0.12 0.13 -0.06 -0.00 -0.09 -0.01 0.09 3 9 -0.02 0.12 0.03 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.06 0.00 -0.05 -0.15 -0.12 0.04 0.16 5 1 0.01 0.04 -0.08 -0.00 -0.08 0.06 -0.14 0.12 0.09 6 7 0.01 -0.01 -0.06 -0.03 0.00 0.03 0.06 -0.02 0.07 7 7 0.01 -0.02 -0.05 0.03 -0.00 0.05 -0.10 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.04 -0.01 0.04 -0.19 0.12 -0.04 9 7 -0.15 -0.02 -0.06 0.03 0.03 -0.10 0.04 0.00 -0.01 10 7 0.16 0.03 0.07 0.04 0.11 -0.13 0.02 0.02 -0.11 11 6 0.00 -0.01 -0.05 -0.02 0.00 0.04 0.06 -0.03 -0.02 12 6 0.02 -0.02 -0.06 0.00 -0.01 0.04 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.01 0.02 -0.07 0.07 -0.01 14 6 0.04 0.00 -0.01 -0.01 -0.05 -0.03 -0.05 0.03 0.04 15 6 0.09 0.06 -0.01 -0.09 0.07 0.10 0.13 -0.01 -0.09 16 6 0.12 0.03 0.00 -0.18 0.07 0.18 0.28 -0.03 -0.18 17 6 0.06 -0.01 0.03 -0.05 0.02 0.07 0.09 -0.02 -0.05 18 6 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 0.06 19 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.01 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.04 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.03 -0.06 -0.00 0.02 22 6 -0.24 -0.04 -0.07 0.03 -0.10 -0.03 0.03 -0.05 0.02 23 6 0.26 0.01 0.09 -0.07 0.09 0.09 -0.07 0.03 0.08 24 6 0.16 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.05 -0.00 25 6 0.19 0.02 0.06 0.02 0.15 -0.08 -0.01 0.07 -0.05 26 6 0.09 0.02 0.05 0.06 0.04 -0.18 0.02 0.01 -0.11 27 6 -0.13 -0.01 0.00 0.03 -0.13 -0.13 0.02 -0.07 -0.09 28 6 -0.21 -0.02 -0.02 -0.01 -0.16 -0.03 0.02 -0.08 -0.06 29 6 -0.11 -0.02 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.00 30 6 0.10 0.01 0.04 0.01 0.13 0.02 -0.00 0.07 -0.03 31 6 -0.11 -0.00 0.01 0.00 -0.15 -0.04 0.03 -0.09 -0.07 32 1 -0.00 0.00 -0.05 -0.03 0.01 0.04 0.17 -0.09 -0.04 33 1 0.03 -0.03 -0.07 0.00 -0.01 0.03 -0.16 0.12 0.12 34 1 0.16 0.04 0.00 -0.22 0.07 0.22 0.37 -0.03 -0.22 35 1 -0.05 -0.03 0.05 0.08 0.00 -0.10 -0.15 -0.01 0.17 36 1 -0.10 -0.04 -0.02 0.05 -0.12 -0.02 -0.14 -0.01 0.07 37 1 0.51 0.02 0.17 -0.13 0.14 0.15 -0.13 0.06 0.11 38 1 0.13 0.02 0.08 0.11 0.07 -0.28 0.05 0.02 -0.17 39 1 -0.20 -0.02 -0.01 0.05 -0.22 -0.21 0.04 -0.10 -0.12 40 1 -0.17 -0.02 -0.03 -0.04 -0.06 0.21 -0.00 -0.02 0.08 41 1 0.16 0.02 0.05 0.00 0.22 0.08 -0.01 0.09 -0.01 42 1 0.06 -0.02 -0.03 -0.06 -0.00 0.03 -0.11 0.08 0.01 43 1 0.05 -0.03 -0.05 -0.03 0.01 0.05 0.02 0.08 -0.08 19 20 21 A A A Frequencies -- 276.8062 285.3897 293.2650 Red. masses -- 10.0160 5.8657 7.0072 Frc consts -- 0.4522 0.2815 0.3551 IR Inten -- 4.3869 5.4002 2.8860 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.14 -0.13 -0.03 0.02 -0.05 0.07 0.03 2 9 -0.09 0.19 -0.16 -0.00 0.01 -0.02 -0.02 0.04 0.01 3 9 -0.10 0.06 -0.11 -0.01 -0.03 0.00 -0.02 0.15 -0.06 4 8 0.14 0.07 0.43 -0.10 0.03 0.08 0.32 -0.12 -0.09 5 1 0.16 0.03 0.22 -0.11 0.14 -0.03 0.37 -0.39 -0.15 6 7 0.00 0.02 -0.11 -0.04 -0.01 -0.00 0.08 0.03 -0.01 7 7 0.04 -0.07 0.05 0.08 0.02 -0.05 -0.16 -0.06 0.12 8 7 0.10 -0.12 -0.01 0.11 0.04 -0.01 -0.22 -0.11 0.02 9 7 -0.14 -0.02 0.02 0.06 0.01 0.00 0.08 0.05 0.08 10 7 0.09 -0.04 -0.10 -0.12 -0.02 -0.06 -0.05 -0.05 -0.08 11 6 -0.03 0.03 -0.01 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.09 -0.08 -0.11 0.06 0.03 0.01 -0.12 -0.08 -0.05 13 6 0.12 -0.04 0.00 0.04 0.01 -0.02 -0.04 -0.01 0.03 14 6 0.10 0.09 0.11 0.01 0.01 0.00 0.01 -0.07 0.03 15 6 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.08 -0.02 -0.01 -0.04 -0.01 0.01 0.06 0.02 -0.03 17 6 -0.05 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.02 18 6 -0.02 0.01 -0.08 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.06 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 20 6 -0.06 -0.02 -0.06 -0.01 -0.01 -0.01 0.02 0.02 -0.00 21 6 0.08 0.08 0.11 0.08 -0.00 0.02 -0.09 -0.04 -0.01 22 6 -0.05 0.00 0.05 -0.03 -0.02 -0.01 -0.01 0.05 0.06 23 6 -0.05 -0.01 0.11 0.30 0.03 0.11 0.08 0.03 0.06 24 6 -0.06 -0.01 0.04 0.13 0.03 0.04 0.08 0.02 0.05 25 6 0.05 -0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.09 -0.03 -0.01 -0.18 -0.03 -0.07 -0.09 -0.05 -0.02 27 6 0.01 -0.04 -0.05 0.01 -0.02 -0.02 0.00 -0.02 -0.01 28 6 -0.06 -0.05 -0.11 0.20 0.01 0.03 0.11 0.01 -0.04 29 6 0.02 -0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.05 30 6 0.09 0.00 -0.04 -0.19 -0.01 -0.04 -0.09 -0.04 -0.05 31 6 -0.04 -0.05 -0.13 0.18 0.00 0.02 0.11 0.01 -0.05 32 1 -0.10 0.11 0.02 -0.08 -0.04 -0.07 0.15 0.11 0.15 33 1 0.15 -0.13 -0.18 0.08 0.05 0.05 -0.16 -0.12 -0.14 34 1 -0.12 -0.02 0.02 -0.04 -0.01 0.01 0.05 0.02 -0.03 35 1 0.00 -0.00 -0.11 0.02 -0.01 -0.03 -0.03 0.02 0.02 36 1 0.05 0.08 0.19 0.21 -0.01 0.09 -0.13 -0.02 -0.12 37 1 -0.03 0.01 0.14 0.51 0.04 0.18 0.10 0.03 0.05 38 1 0.14 -0.02 -0.02 -0.31 -0.05 -0.10 -0.15 -0.06 -0.03 39 1 -0.01 -0.01 -0.03 0.01 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.01 -0.05 -0.01 -0.01 0.03 0.00 -0.01 -0.05 41 1 0.14 -0.03 -0.05 -0.29 -0.02 -0.06 -0.13 -0.08 -0.08 42 1 0.21 -0.04 -0.09 0.02 0.01 0.03 -0.05 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 -- 311.3448 345.1356 361.3882 Red. masses -- 10.2106 6.9892 5.0547 Frc consts -- 0.5832 0.4905 0.3890 IR Inten -- 10.8530 25.2834 24.6307 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.18 0.20 0.01 0.04 -0.06 -0.03 -0.01 0.01 2 9 0.00 -0.05 0.02 -0.07 0.15 -0.08 -0.04 -0.01 -0.01 3 9 0.02 -0.02 0.03 -0.05 0.26 -0.10 0.01 -0.16 -0.00 4 8 -0.11 -0.05 -0.27 -0.09 -0.21 0.04 0.03 0.12 -0.19 5 1 -0.15 0.01 0.15 -0.11 -0.12 0.05 0.01 0.16 -0.09 6 7 -0.07 -0.03 -0.01 -0.01 -0.02 0.11 0.04 0.01 0.05 7 7 0.12 0.04 -0.10 -0.01 0.08 -0.07 -0.09 -0.01 0.07 8 7 0.16 0.08 -0.03 -0.04 0.14 -0.01 -0.12 -0.02 0.02 9 7 -0.09 0.10 0.17 -0.09 0.02 -0.03 -0.12 -0.01 -0.01 10 7 0.07 -0.12 -0.17 0.01 0.01 0.03 0.03 0.00 -0.01 11 6 -0.03 -0.03 -0.08 0.02 -0.03 -0.01 0.03 0.01 0.07 12 6 0.08 0.05 0.02 -0.05 0.10 0.11 -0.09 -0.02 0.03 13 6 -0.00 -0.01 -0.02 -0.01 -0.08 0.01 0.05 0.00 0.02 14 6 -0.04 -0.07 -0.02 0.03 -0.21 0.04 0.08 0.08 0.02 15 6 -0.00 0.00 -0.00 0.04 -0.07 0.06 -0.02 0.02 -0.00 16 6 0.01 0.01 -0.02 0.01 -0.05 0.02 0.03 0.00 -0.05 17 6 0.00 -0.00 -0.01 0.02 -0.05 -0.00 0.01 -0.00 -0.04 18 6 -0.01 -0.00 0.00 0.04 -0.06 0.01 0.00 0.00 -0.06 19 6 0.01 -0.03 0.01 0.01 -0.13 0.03 -0.06 0.03 -0.02 20 6 0.02 -0.01 0.02 0.04 -0.05 0.06 -0.08 -0.00 -0.01 21 6 -0.02 -0.02 0.04 0.24 -0.09 0.03 0.32 0.01 0.12 22 6 -0.06 0.13 0.15 -0.01 0.02 0.00 -0.00 0.00 0.02 23 6 -0.10 0.05 0.14 0.06 0.01 -0.04 0.09 -0.01 0.04 24 6 -0.07 0.02 0.12 -0.04 -0.00 -0.03 -0.06 -0.01 0.00 25 6 0.00 -0.13 0.10 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 26 6 0.03 -0.15 0.09 0.02 0.01 0.01 0.03 0.01 -0.00 27 6 0.00 -0.04 0.02 0.01 0.01 0.01 0.03 -0.00 -0.00 28 6 0.01 -0.01 -0.17 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 0.05 -0.02 -0.16 0.01 -0.00 0.00 0.01 0.01 0.00 30 6 0.06 -0.12 -0.08 0.03 -0.01 0.01 0.03 0.02 0.01 31 6 0.02 0.01 -0.22 -0.04 0.01 0.01 -0.04 -0.02 -0.02 32 1 -0.10 -0.09 -0.12 0.07 -0.13 -0.05 0.10 0.03 0.09 33 1 0.10 0.09 0.08 -0.09 0.16 0.21 -0.12 -0.02 0.01 34 1 0.02 0.01 -0.02 0.02 -0.05 0.03 0.06 0.00 -0.08 35 1 -0.02 0.02 0.03 0.06 -0.05 0.01 0.04 -0.02 -0.11 36 1 0.01 -0.01 -0.09 0.54 -0.08 -0.04 0.65 0.00 0.24 37 1 -0.13 0.04 0.11 0.16 0.00 -0.03 0.24 -0.01 0.07 38 1 0.04 -0.15 0.12 0.03 0.01 0.02 0.04 0.02 -0.01 39 1 -0.04 0.08 0.12 0.03 0.01 0.01 0.05 0.00 -0.00 40 1 0.06 -0.02 -0.19 0.02 0.00 -0.01 0.02 0.01 0.02 41 1 0.11 -0.25 -0.17 0.05 0.00 0.02 0.07 0.03 0.01 42 1 -0.06 -0.01 0.08 -0.12 -0.08 0.19 0.16 -0.03 0.01 43 1 0.00 -0.02 -0.04 0.10 -0.12 -0.11 0.01 -0.06 -0.02 25 26 27 A A A Frequencies -- 379.4017 397.4580 404.4359 Red. masses -- 7.8708 4.3102 2.9009 Frc consts -- 0.6675 0.4012 0.2796 IR Inten -- 9.0682 81.4226 0.2086 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 -0.11 0.09 0.00 -0.01 0.01 3 9 -0.05 0.05 0.21 -0.07 -0.08 -0.00 0.00 0.00 0.00 4 8 0.01 0.05 -0.04 0.07 -0.10 0.12 -0.01 -0.01 0.01 5 1 -0.00 0.07 0.06 0.11 -0.15 -0.23 -0.00 -0.01 -0.00 6 7 0.02 0.01 0.01 0.01 -0.02 0.06 -0.00 0.00 -0.01 7 7 -0.05 -0.00 0.02 -0.02 0.05 -0.06 0.00 -0.01 0.01 8 7 -0.05 -0.01 0.00 -0.03 0.08 -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 0.00 -0.01 0.00 0.00 0.00 -0.00 11 6 0.00 0.01 0.02 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.03 -0.01 0.00 -0.03 0.06 0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 0.05 -0.16 0.03 -0.02 0.02 -0.01 14 6 0.03 0.03 0.00 0.02 -0.06 -0.00 -0.01 -0.01 -0.00 15 6 0.09 0.04 -0.09 0.04 -0.00 -0.06 -0.00 -0.00 0.00 16 6 -0.09 0.01 0.04 -0.06 0.12 -0.02 0.00 0.00 -0.01 17 6 -0.25 -0.06 0.07 -0.05 0.15 0.01 -0.00 0.01 -0.00 18 6 -0.27 -0.06 0.21 -0.08 0.16 -0.07 -0.00 0.01 0.00 19 6 0.29 -0.10 -0.21 -0.01 0.12 -0.06 0.01 0.00 0.00 20 6 0.29 0.01 -0.14 -0.01 0.00 -0.12 0.00 -0.00 0.00 21 6 0.06 0.01 0.02 0.03 -0.03 -0.02 0.00 -0.00 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 -0.01 0.02 -0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.19 -0.03 -0.04 27 6 0.00 -0.00 0.00 0.01 0.00 0.02 0.20 0.03 0.04 28 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.00 0.00 0.02 -0.02 0.00 0.20 0.04 0.04 31 6 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 32 1 0.02 0.02 0.03 0.06 -0.09 -0.05 -0.01 0.01 0.00 33 1 -0.03 -0.01 -0.01 -0.06 0.11 0.13 0.01 -0.01 -0.01 34 1 -0.05 0.00 0.10 -0.17 0.12 -0.10 0.00 0.00 -0.01 35 1 -0.46 0.03 0.43 -0.07 0.17 -0.07 -0.00 0.01 0.01 36 1 0.09 0.01 0.04 0.06 -0.03 -0.05 0.01 -0.00 -0.00 37 1 0.04 0.00 0.02 0.02 0.02 0.01 0.04 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.45 -0.08 -0.09 39 1 0.01 0.00 0.00 0.02 0.02 0.03 0.42 0.07 0.09 40 1 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.44 -0.07 -0.09 41 1 0.01 -0.00 0.00 0.03 -0.03 -0.00 0.43 0.07 0.09 42 1 0.04 0.01 -0.02 0.25 -0.27 0.34 -0.07 0.05 -0.06 43 1 0.02 0.01 -0.00 -0.07 -0.46 -0.17 0.01 0.08 0.03 28 29 30 A A A Frequencies -- 409.7496 431.6472 442.1862 Red. masses -- 2.5452 9.3159 6.0239 Frc consts -- 0.2518 1.0227 0.6940 IR Inten -- 1.6685 395.2883 1.8943 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.06 -0.08 2 9 0.03 -0.07 0.05 0.18 0.25 0.16 0.02 0.02 0.02 3 9 0.01 -0.01 0.00 -0.24 -0.09 -0.19 -0.03 -0.00 -0.03 4 8 -0.04 -0.09 0.08 -0.09 0.01 -0.08 0.03 -0.03 -0.05 5 1 -0.02 -0.09 -0.10 -0.12 0.14 -0.07 0.06 -0.09 -0.22 6 7 -0.01 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 -0.03 7 7 0.02 -0.03 0.05 -0.02 -0.01 0.02 0.05 0.00 -0.05 8 7 0.04 -0.05 0.02 -0.02 -0.02 0.01 0.04 0.01 -0.01 9 7 -0.03 0.01 -0.00 -0.00 0.02 -0.01 0.02 -0.13 0.20 10 7 0.01 0.00 0.00 -0.00 -0.01 0.00 0.06 0.03 -0.06 11 6 -0.02 0.03 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.05 12 6 0.03 -0.04 -0.03 -0.01 -0.02 -0.01 0.04 0.01 -0.02 13 6 -0.10 0.14 -0.05 0.00 0.07 -0.01 -0.02 -0.04 0.02 14 6 -0.04 -0.08 -0.00 0.02 -0.01 -0.02 -0.05 -0.00 0.06 15 6 -0.02 -0.01 -0.00 0.06 -0.10 -0.00 -0.03 -0.02 0.05 16 6 0.02 0.06 -0.06 0.07 -0.20 0.13 0.04 -0.00 -0.02 17 6 -0.02 0.07 -0.03 0.13 0.01 0.30 0.01 0.02 0.02 18 6 -0.04 0.08 -0.01 -0.02 -0.03 0.14 -0.04 0.01 0.02 19 6 0.03 0.02 -0.01 0.08 0.18 -0.15 0.05 -0.01 -0.05 20 6 0.02 -0.01 -0.02 -0.05 -0.12 -0.26 -0.01 -0.02 -0.02 21 6 0.10 -0.04 0.02 0.00 -0.01 -0.02 -0.10 0.01 0.11 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.02 0.02 0.01 0.14 23 6 0.03 0.00 -0.01 -0.01 0.03 -0.01 0.10 -0.18 0.02 24 6 -0.03 0.00 -0.01 0.00 0.04 -0.01 -0.05 -0.17 0.11 25 6 -0.03 -0.01 -0.00 0.01 -0.02 0.02 -0.16 0.13 -0.03 26 6 0.03 0.00 0.01 -0.00 -0.02 0.02 0.01 0.12 -0.08 27 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.09 0.01 -0.05 28 6 -0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.04 -0.03 29 6 0.04 0.01 0.01 -0.00 -0.01 -0.01 0.05 0.10 0.07 30 6 -0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.02 0.19 0.00 31 6 -0.03 -0.00 -0.01 0.01 0.02 -0.01 -0.11 -0.16 -0.03 32 1 -0.06 0.07 0.04 0.00 0.03 0.02 -0.04 -0.02 -0.06 33 1 0.05 -0.07 -0.07 -0.01 -0.03 -0.04 0.07 0.01 -0.01 34 1 0.00 0.06 -0.12 0.04 -0.19 0.00 0.06 -0.00 -0.08 35 1 -0.05 0.13 0.03 -0.18 -0.31 0.09 -0.09 -0.00 0.05 36 1 0.25 -0.04 0.01 -0.00 -0.01 -0.04 -0.17 0.02 0.07 37 1 0.09 0.00 0.00 -0.02 0.04 0.01 0.19 -0.29 -0.12 38 1 0.08 0.01 0.02 -0.01 -0.03 0.04 0.12 0.16 -0.19 39 1 -0.01 0.00 0.00 -0.03 0.01 0.02 0.22 -0.02 -0.06 40 1 0.09 0.02 0.01 -0.01 -0.01 -0.03 0.15 0.10 0.22 41 1 -0.02 -0.01 -0.00 -0.01 -0.04 -0.01 0.05 0.25 0.06 42 1 -0.43 0.29 -0.35 -0.17 0.15 -0.18 0.06 -0.08 0.11 43 1 0.11 0.52 0.17 0.13 0.26 0.07 -0.07 -0.13 -0.03 31 32 33 A A A Frequencies -- 462.9767 487.5255 515.0789 Red. masses -- 5.5114 4.9458 1.3072 Frc consts -- 0.6960 0.6926 0.2043 IR Inten -- 5.2997 16.5812 89.0285 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 -0.00 0.03 -0.00 -0.02 0.02 0.01 2 9 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.01 -0.02 -0.02 -0.04 0.01 0.03 -0.01 -0.02 -0.00 4 8 -0.00 -0.03 -0.02 -0.06 0.01 -0.03 0.03 -0.01 -0.01 5 1 -0.01 -0.03 0.05 -0.11 0.13 0.26 -0.03 -0.08 0.96 6 7 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.02 -0.00 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 8 7 0.01 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.10 -0.06 0.05 -0.02 -0.06 0.05 0.00 -0.02 -0.01 10 7 -0.11 -0.01 -0.05 -0.01 0.00 -0.02 -0.01 0.02 0.04 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.01 -0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.00 -0.03 0.05 0.07 -0.02 -0.00 0.00 -0.01 0.01 15 6 -0.04 -0.00 0.05 0.25 -0.06 -0.19 -0.02 0.01 0.01 16 6 0.04 0.03 -0.04 -0.16 0.01 0.09 0.01 0.01 -0.01 17 6 -0.00 0.03 -0.02 -0.00 0.03 -0.01 0.04 0.02 -0.03 18 6 -0.05 0.04 -0.01 0.09 0.02 -0.09 -0.04 0.02 -0.01 19 6 0.05 -0.02 -0.06 -0.22 -0.03 0.20 0.01 -0.02 -0.03 20 6 -0.03 -0.01 0.00 0.19 -0.07 -0.13 -0.01 0.00 -0.01 21 6 0.06 -0.01 0.09 -0.01 0.01 -0.01 0.01 0.01 -0.01 22 6 -0.11 -0.01 0.03 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.08 -0.04 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.07 0.07 -0.00 -0.06 0.04 0.02 -0.03 -0.02 25 6 0.28 0.11 0.06 0.02 0.04 0.01 0.00 -0.01 -0.04 26 6 0.02 0.05 -0.03 0.00 0.03 -0.01 0.00 0.01 -0.04 27 6 -0.17 -0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.03 28 6 0.10 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.02 29 6 -0.18 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.01 30 6 0.01 0.09 0.01 -0.00 0.05 0.00 0.00 -0.02 -0.02 31 6 0.29 -0.02 0.06 0.03 -0.04 0.00 -0.02 0.00 0.04 32 1 -0.01 -0.00 -0.01 0.03 0.02 0.02 0.00 -0.00 0.00 33 1 0.02 0.00 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.01 34 1 0.07 0.03 -0.09 -0.48 0.01 0.25 -0.03 0.01 0.10 35 1 -0.10 0.06 0.05 0.20 0.04 -0.17 -0.11 0.02 0.06 36 1 0.17 -0.01 0.09 -0.06 0.01 -0.04 -0.02 0.02 -0.04 37 1 -0.20 -0.13 -0.13 -0.00 -0.11 -0.04 0.02 -0.03 -0.00 38 1 -0.13 0.03 -0.11 -0.00 0.03 -0.04 0.00 0.01 -0.02 39 1 -0.41 -0.08 -0.13 -0.03 -0.01 -0.02 0.03 -0.01 -0.05 40 1 -0.45 -0.04 -0.01 -0.05 0.01 0.04 0.03 -0.01 -0.04 41 1 -0.17 0.07 -0.02 -0.02 0.05 0.00 0.00 -0.00 -0.01 42 1 -0.03 0.01 -0.01 -0.10 0.14 -0.15 -0.02 -0.01 0.00 43 1 0.03 0.03 0.00 0.21 0.24 0.05 -0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.1184 536.9199 557.4354 Red. masses -- 6.7985 4.7347 5.9434 Frc consts -- 1.1470 0.8042 1.0881 IR Inten -- 523.8174 382.7188 6.0277 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.16 0.08 0.02 -0.10 -0.10 -0.06 -0.06 0.01 2 9 -0.05 0.02 -0.06 -0.03 0.01 -0.02 0.01 -0.00 0.04 3 9 0.08 -0.04 0.08 0.04 -0.03 0.06 -0.02 0.04 0.00 4 8 0.03 -0.07 0.09 0.06 -0.06 0.02 0.07 0.02 -0.03 5 1 0.08 -0.19 -0.35 0.05 -0.24 0.63 0.13 -0.21 -0.22 6 7 -0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.03 -0.01 -0.02 7 7 0.01 0.01 0.01 0.03 0.00 -0.01 0.06 -0.00 -0.01 8 7 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 7 0.01 -0.11 -0.00 -0.02 0.06 0.02 -0.13 0.04 -0.00 10 7 -0.04 0.04 0.09 0.04 -0.06 -0.15 -0.10 0.01 0.05 11 6 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 12 6 0.01 0.00 0.01 0.03 0.01 0.00 0.05 0.01 -0.01 13 6 -0.08 -0.02 -0.03 -0.09 -0.03 -0.01 -0.17 -0.04 -0.01 14 6 -0.07 -0.03 -0.08 -0.07 -0.02 -0.02 -0.16 0.06 -0.02 15 6 0.00 0.16 -0.10 -0.01 0.09 -0.05 -0.03 -0.03 -0.03 16 6 0.03 -0.07 0.07 0.02 -0.03 0.04 -0.03 -0.04 -0.01 17 6 0.02 -0.15 0.04 0.06 -0.07 -0.01 0.06 -0.00 -0.02 18 6 0.06 -0.14 0.05 0.01 -0.07 0.02 0.03 -0.00 0.05 19 6 -0.10 0.30 -0.05 -0.08 0.16 -0.02 -0.02 -0.01 0.08 20 6 -0.02 0.21 -0.10 0.03 0.11 -0.09 0.12 -0.05 -0.06 21 6 0.05 -0.11 -0.05 0.03 -0.01 0.02 0.02 0.13 0.06 22 6 -0.03 -0.06 -0.03 0.00 0.02 0.01 0.29 0.08 0.10 23 6 -0.02 -0.10 0.03 0.02 0.07 -0.06 0.09 0.00 0.02 24 6 -0.01 -0.09 -0.02 -0.02 0.07 0.05 -0.13 0.00 -0.06 25 6 0.03 -0.02 -0.08 -0.03 0.04 0.13 -0.01 -0.03 -0.05 26 6 0.03 0.02 -0.08 -0.02 -0.01 0.13 0.10 0.01 -0.04 27 6 -0.00 0.02 -0.08 -0.02 -0.02 0.12 -0.07 -0.01 -0.07 28 6 -0.01 0.01 0.03 0.01 -0.02 -0.05 -0.11 -0.01 -0.01 29 6 0.00 -0.04 -0.04 -0.03 0.09 0.07 -0.06 -0.05 -0.05 30 6 0.03 -0.03 -0.06 -0.03 0.07 0.10 0.10 -0.02 -0.02 31 6 0.00 -0.00 0.11 0.03 -0.03 -0.15 0.21 0.07 0.10 32 1 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 0.02 0.00 0.02 0.05 0.01 0.01 0.11 0.00 0.00 34 1 0.14 -0.08 0.22 -0.01 -0.03 0.25 -0.16 -0.04 0.04 35 1 0.05 -0.36 -0.10 -0.06 -0.19 -0.00 -0.01 0.01 0.09 36 1 0.26 -0.12 0.01 0.14 -0.00 -0.00 -0.12 0.14 0.01 37 1 0.06 -0.16 -0.04 0.07 0.09 -0.02 0.21 0.04 0.10 38 1 0.02 0.02 -0.06 -0.03 -0.01 0.08 0.25 0.03 0.02 39 1 0.00 -0.04 -0.12 -0.06 0.06 0.18 0.02 -0.02 -0.08 40 1 -0.00 -0.04 -0.10 -0.05 0.07 0.17 0.04 -0.02 -0.08 41 1 0.01 -0.01 -0.04 -0.03 0.04 0.07 0.24 0.01 0.02 42 1 -0.10 -0.02 0.00 -0.09 -0.04 0.04 -0.02 -0.11 0.14 43 1 -0.10 -0.02 -0.01 -0.13 -0.05 -0.01 -0.35 -0.19 -0.01 37 38 39 A A A Frequencies -- 565.2179 570.5040 581.7931 Red. masses -- 4.4777 6.6872 3.6078 Frc consts -- 0.8428 1.2824 0.7195 IR Inten -- 13.7543 17.3609 90.5984 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 -0.02 0.01 0.03 0.00 0.02 0.02 0.00 2 9 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.03 0.01 0.01 3 9 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.02 0.01 4 8 -0.04 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.01 0.01 5 1 -0.09 0.13 0.34 0.03 -0.03 -0.13 -0.02 0.08 -0.13 6 7 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 7 7 -0.05 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.04 -0.08 -0.05 0.03 -0.04 0.00 0.11 -0.01 -0.00 10 7 -0.04 -0.06 -0.06 0.02 -0.13 0.06 -0.07 -0.01 -0.04 11 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.01 12 6 -0.04 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 13 6 0.10 0.02 -0.01 -0.03 -0.00 0.00 0.06 0.01 0.00 14 6 0.09 -0.03 -0.05 -0.02 0.01 0.02 0.05 -0.01 0.01 15 6 0.04 0.01 -0.02 -0.03 -0.00 0.02 -0.04 0.01 0.06 16 6 0.04 0.00 -0.02 -0.03 0.01 0.02 -0.04 0.03 0.04 17 6 -0.16 0.00 0.10 0.10 0.00 -0.07 0.16 -0.01 -0.13 18 6 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.05 0.00 0.01 19 6 0.05 0.02 -0.05 -0.02 -0.02 0.02 0.00 -0.02 -0.02 20 6 -0.13 0.03 0.10 0.06 -0.02 -0.04 0.02 0.00 -0.02 21 6 -0.04 -0.07 -0.10 0.01 -0.00 0.03 -0.01 -0.05 -0.02 22 6 0.21 -0.05 0.00 -0.07 -0.03 -0.01 -0.15 -0.04 -0.06 23 6 0.06 -0.02 0.03 -0.01 -0.03 0.01 -0.00 0.02 0.00 24 6 -0.08 -0.03 0.00 0.02 -0.02 0.01 0.02 0.01 0.00 25 6 -0.07 0.03 0.03 -0.00 0.12 -0.05 -0.15 -0.04 -0.01 26 6 0.04 0.03 0.07 -0.02 0.11 -0.03 0.03 -0.01 0.03 27 6 -0.05 -0.05 0.07 0.01 -0.19 0.11 -0.01 0.02 0.01 28 6 -0.09 -0.05 -0.02 0.03 -0.15 0.07 -0.19 -0.02 -0.05 29 6 -0.05 -0.02 0.03 0.03 -0.23 0.05 -0.02 0.03 0.00 30 6 0.04 0.06 0.04 -0.01 0.09 -0.07 0.04 -0.00 0.03 31 6 0.17 0.10 -0.06 -0.06 0.48 -0.19 0.21 -0.02 0.04 32 1 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 33 1 -0.10 0.00 0.01 0.03 -0.00 -0.00 -0.03 -0.00 -0.00 34 1 0.27 -0.00 -0.12 -0.16 0.01 0.08 -0.21 0.03 0.13 35 1 0.23 0.01 -0.21 -0.17 0.00 0.15 -0.32 -0.01 0.24 36 1 -0.36 -0.06 -0.17 0.11 -0.01 0.09 0.13 -0.06 0.03 37 1 0.11 -0.07 -0.02 -0.02 -0.05 -0.03 -0.06 0.02 -0.01 38 1 0.20 0.07 0.04 -0.00 0.13 -0.22 0.36 0.05 0.11 39 1 0.05 -0.02 0.10 0.05 -0.34 -0.00 0.30 0.10 0.09 40 1 0.05 -0.01 0.13 -0.01 -0.26 0.21 0.29 0.08 0.06 41 1 0.19 0.10 0.08 -0.08 0.23 0.04 0.37 0.03 0.08 42 1 0.01 0.06 -0.09 0.01 -0.02 0.03 0.04 0.02 -0.03 43 1 0.18 0.10 0.00 -0.06 -0.04 -0.00 0.09 0.04 0.00 40 41 42 A A A Frequencies -- 585.3899 596.7688 625.0701 Red. masses -- 5.1801 4.5712 7.1009 Frc consts -- 1.0459 0.9592 1.6346 IR Inten -- 68.3797 95.0271 802.7922 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.10 0.03 -0.02 -0.01 -0.04 -0.00 -0.10 -0.00 2 9 -0.02 -0.03 0.04 -0.04 0.06 -0.01 -0.09 -0.16 -0.09 3 9 -0.04 0.05 -0.03 0.03 -0.08 0.05 -0.03 0.04 -0.06 4 8 0.00 0.07 0.04 -0.06 -0.06 -0.00 -0.06 -0.07 -0.03 5 1 0.02 0.06 -0.15 -0.07 0.11 -0.30 -0.11 0.14 0.07 6 7 0.01 0.01 0.03 0.01 -0.00 -0.01 0.05 0.00 0.01 7 7 -0.02 0.01 0.03 -0.01 -0.00 -0.01 -0.08 0.00 -0.01 8 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.00 0.00 9 7 -0.04 -0.14 -0.12 -0.08 0.07 0.00 -0.05 0.09 0.13 10 7 0.06 -0.01 -0.08 0.01 0.01 0.03 -0.01 0.01 0.05 11 6 0.00 0.01 0.03 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.08 0.00 -0.01 13 6 -0.00 -0.01 -0.06 0.10 0.03 0.04 0.19 0.02 0.03 14 6 0.01 0.04 -0.12 0.08 -0.06 0.10 0.12 -0.06 0.01 15 6 -0.11 -0.04 0.02 0.03 0.08 0.13 -0.02 -0.06 -0.03 16 6 -0.09 -0.04 -0.01 0.01 0.11 0.12 -0.10 -0.08 -0.05 17 6 0.20 0.00 -0.15 0.14 -0.02 -0.09 0.05 -0.04 -0.13 18 6 0.01 0.03 0.11 -0.12 -0.05 -0.10 0.10 0.06 0.22 19 6 0.08 0.00 0.04 -0.09 -0.05 -0.11 0.15 0.35 0.05 20 6 0.03 -0.04 0.01 0.01 0.07 -0.06 -0.10 0.02 0.03 21 6 0.05 -0.01 -0.12 -0.08 -0.10 0.05 -0.04 0.07 0.01 22 6 0.18 -0.08 -0.08 0.20 -0.04 0.13 0.01 0.16 0.10 23 6 0.01 -0.04 0.05 0.03 0.05 -0.01 0.01 -0.03 -0.04 24 6 -0.04 -0.04 -0.00 -0.04 0.04 -0.02 0.00 -0.01 0.03 25 6 0.07 0.02 0.08 0.06 -0.01 -0.01 0.01 0.01 -0.02 26 6 -0.02 -0.00 0.09 0.01 -0.02 -0.03 0.01 0.01 -0.06 27 6 -0.02 0.01 0.07 -0.00 0.00 -0.04 0.01 -0.01 -0.05 28 6 0.10 0.03 0.00 0.06 0.02 0.01 0.01 -0.01 0.01 29 6 -0.02 0.06 0.04 -0.00 -0.01 -0.02 0.01 -0.03 -0.03 30 6 -0.03 0.02 0.05 0.00 -0.03 -0.01 0.01 0.01 -0.04 31 6 -0.08 -0.11 -0.06 -0.06 0.01 0.01 -0.02 0.04 0.03 32 1 0.01 0.00 0.03 0.01 0.00 -0.01 0.03 0.00 0.01 33 1 -0.05 0.00 0.03 -0.04 -0.00 -0.03 -0.21 0.01 -0.02 34 1 -0.32 -0.03 0.07 -0.08 0.11 0.21 -0.22 -0.09 0.02 35 1 -0.30 0.07 0.41 -0.34 -0.14 0.03 -0.02 0.08 0.33 36 1 -0.06 -0.02 -0.07 -0.45 -0.09 -0.06 -0.12 0.10 -0.18 37 1 0.08 -0.09 -0.02 0.02 0.08 0.02 -0.03 -0.01 -0.01 38 1 -0.22 -0.04 0.05 -0.10 -0.04 -0.04 0.01 0.02 -0.08 39 1 -0.23 0.04 0.08 -0.12 -0.03 -0.07 0.01 -0.06 -0.09 40 1 -0.20 0.03 0.03 -0.11 -0.02 -0.07 -0.00 -0.03 -0.04 41 1 -0.20 -0.04 -0.01 -0.10 -0.04 -0.03 -0.01 0.03 -0.03 42 1 0.09 -0.04 0.01 -0.03 0.08 -0.07 0.04 0.09 -0.10 43 1 -0.11 -0.09 -0.04 0.26 0.16 0.04 0.36 0.16 0.04 43 44 45 A A A Frequencies -- 650.1033 660.3740 672.4338 Red. masses -- 6.2819 6.8132 3.5115 Frc consts -- 1.5643 1.7506 0.9355 IR Inten -- 308.5367 147.5280 28.8541 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.05 -0.01 -0.04 0.05 -0.01 0.00 0.01 2 9 0.03 0.07 0.04 0.03 0.05 0.04 -0.01 -0.01 -0.02 3 9 0.05 -0.02 0.06 0.04 -0.01 0.04 -0.00 -0.00 -0.00 4 8 -0.02 -0.10 0.00 -0.01 -0.07 0.00 -0.01 -0.02 -0.01 5 1 0.00 -0.08 -0.33 0.01 -0.07 -0.18 -0.02 0.05 -0.09 6 7 0.02 0.01 0.03 0.03 0.00 0.02 -0.10 0.01 0.02 7 7 -0.04 0.01 0.01 -0.05 0.01 0.00 0.09 0.00 0.04 8 7 0.05 -0.00 -0.00 0.07 -0.00 0.00 -0.17 0.00 -0.04 9 7 -0.03 -0.02 0.02 0.03 -0.06 0.04 -0.16 -0.03 -0.05 10 7 0.00 0.02 -0.03 0.01 -0.05 0.00 -0.00 -0.01 -0.00 11 6 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.03 12 6 -0.04 0.00 0.02 -0.06 0.00 0.01 0.12 -0.01 0.04 13 6 -0.01 -0.02 -0.06 -0.01 -0.01 -0.04 -0.00 -0.01 -0.06 14 6 0.02 -0.04 -0.08 0.01 -0.02 -0.07 0.04 -0.02 0.01 15 6 0.04 0.03 -0.02 0.04 0.02 -0.04 -0.00 -0.00 0.02 16 6 -0.01 0.04 0.06 -0.01 0.02 0.04 0.00 0.00 0.01 17 6 0.05 -0.01 0.00 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 -0.08 -0.05 -0.07 -0.06 -0.03 -0.05 0.01 0.00 0.01 19 6 -0.02 -0.10 -0.09 -0.00 -0.08 -0.07 -0.00 0.03 0.00 20 6 -0.08 0.05 0.05 -0.07 0.03 0.06 0.01 0.00 -0.02 21 6 0.04 0.27 -0.14 0.02 0.19 -0.10 0.04 0.05 -0.01 22 6 0.01 0.23 -0.09 -0.02 0.15 -0.07 0.08 0.02 -0.00 23 6 -0.01 -0.08 0.03 0.01 -0.11 0.03 -0.03 -0.02 -0.00 24 6 0.04 -0.07 0.02 -0.04 -0.08 0.00 0.26 -0.00 0.06 25 6 -0.01 0.05 -0.02 0.01 -0.05 0.02 0.00 -0.00 0.00 26 6 -0.06 0.17 0.11 0.08 -0.20 -0.15 -0.07 -0.03 -0.03 27 6 -0.03 -0.02 0.18 0.04 0.02 -0.24 0.05 0.01 -0.02 28 6 -0.00 -0.04 0.02 0.01 0.05 -0.01 -0.07 -0.01 -0.02 29 6 0.04 -0.11 -0.09 -0.08 0.18 0.18 0.04 0.03 0.04 30 6 0.02 0.06 -0.17 -0.04 -0.04 0.28 -0.07 -0.01 0.02 31 6 0.02 -0.14 0.04 -0.02 0.21 -0.10 0.01 0.03 -0.01 32 1 0.01 -0.00 0.02 -0.00 -0.00 0.01 0.07 -0.00 0.04 33 1 -0.15 0.02 0.03 -0.19 0.02 0.00 0.45 -0.02 0.10 34 1 0.00 0.04 0.05 -0.03 0.02 0.04 0.03 0.00 -0.02 35 1 -0.16 -0.11 -0.04 -0.11 -0.07 -0.02 0.00 -0.00 0.01 36 1 0.13 0.29 -0.33 0.16 0.20 -0.20 -0.18 0.06 -0.09 37 1 -0.12 -0.07 0.03 0.07 -0.15 -0.01 -0.56 -0.04 -0.15 38 1 -0.03 0.19 0.06 0.04 -0.21 -0.10 0.09 -0.01 -0.00 39 1 0.01 -0.05 0.16 -0.01 0.05 -0.22 0.26 0.05 0.03 40 1 0.05 -0.12 -0.03 -0.11 0.18 0.15 0.24 0.07 0.08 41 1 0.03 0.11 -0.14 -0.06 -0.07 0.26 0.06 0.01 0.05 42 1 -0.10 0.01 -0.09 -0.07 0.01 -0.05 -0.01 -0.01 -0.09 43 1 0.03 0.07 -0.01 0.00 0.04 0.01 0.07 0.00 -0.11 46 47 48 A A A Frequencies -- 676.1528 698.2232 700.3329 Red. masses -- 3.7122 3.8184 5.9673 Frc consts -- 0.9999 1.0968 1.7244 IR Inten -- 9.1596 28.4235 74.8612 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.04 -0.03 -0.05 3 9 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 4 8 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.06 -0.02 5 1 0.03 -0.07 0.01 -0.01 0.02 -0.00 -0.05 0.04 0.06 6 7 0.14 -0.02 -0.01 0.24 -0.01 0.05 -0.00 0.01 0.03 7 7 -0.11 0.00 -0.04 0.26 -0.00 0.04 -0.00 0.01 0.02 8 7 0.23 -0.01 0.05 -0.13 0.00 -0.03 -0.01 -0.00 -0.02 9 7 -0.13 -0.01 -0.04 0.01 -0.01 -0.00 0.08 -0.05 -0.03 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.02 -0.00 -0.03 -0.27 0.01 -0.03 -0.00 0.01 0.02 12 6 -0.17 0.02 -0.04 -0.08 0.01 0.01 -0.01 -0.01 0.02 13 6 -0.04 0.00 0.04 0.00 -0.01 -0.02 0.09 -0.00 -0.05 14 6 -0.05 0.02 -0.01 0.02 -0.00 0.01 0.07 -0.04 0.03 15 6 -0.07 0.01 0.03 0.02 -0.00 -0.00 -0.26 0.02 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.10 0.03 -0.02 17 6 -0.02 0.00 0.02 0.00 -0.00 -0.00 -0.10 -0.01 0.06 18 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.09 0.02 -0.06 19 6 -0.03 -0.01 0.02 0.01 0.01 -0.00 -0.11 0.08 0.09 20 6 0.07 -0.01 -0.05 -0.02 0.00 0.01 0.27 -0.04 -0.23 21 6 0.03 -0.02 0.04 -0.00 0.01 -0.00 -0.02 0.13 -0.06 22 6 0.05 -0.04 0.02 -0.00 0.00 -0.01 -0.01 0.06 -0.08 23 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.04 0.01 24 6 0.20 0.02 0.05 -0.01 -0.00 -0.00 -0.07 -0.03 -0.04 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 27 6 0.04 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 28 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 29 6 0.04 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.05 -0.01 -0.01 0.00 -0.00 0.00 0.02 0.00 0.03 31 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 32 1 -0.14 0.00 -0.04 -0.83 0.03 -0.10 0.00 0.00 0.02 33 1 -0.63 0.03 -0.12 -0.24 0.02 0.00 -0.00 0.00 0.04 34 1 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.57 0.03 -0.27 35 1 0.04 -0.01 -0.04 -0.00 0.00 0.01 0.02 0.03 0.00 36 1 -0.07 -0.03 0.05 -0.01 0.01 -0.02 -0.13 0.14 -0.18 37 1 -0.41 0.00 -0.11 0.01 -0.00 0.00 0.13 -0.05 0.02 38 1 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.03 39 1 0.21 0.03 0.04 -0.01 0.00 0.00 -0.09 0.00 0.00 40 1 0.20 0.04 0.05 -0.01 -0.00 0.00 -0.09 -0.00 0.01 41 1 0.05 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 0.10 0.01 -0.01 -0.05 0.06 0.01 -0.09 43 1 -0.14 -0.02 0.11 0.04 -0.01 -0.05 0.16 0.04 -0.06 49 50 51 A A A Frequencies -- 729.2737 744.4828 775.5509 Red. masses -- 6.9706 3.1193 6.7448 Frc consts -- 2.1842 1.0186 2.3902 IR Inten -- 209.6851 4.1509 25.3124 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.00 2 9 -0.06 -0.05 -0.08 -0.00 -0.00 -0.00 -0.08 -0.05 -0.11 3 9 -0.04 -0.04 -0.05 -0.00 -0.00 -0.00 -0.18 -0.16 -0.18 4 8 -0.01 -0.12 -0.08 0.00 -0.00 -0.00 0.03 0.04 0.02 5 1 -0.01 -0.15 -0.07 0.00 -0.01 -0.00 0.05 -0.07 -0.05 6 7 0.00 -0.03 -0.11 0.00 -0.00 -0.00 -0.01 0.01 0.06 7 7 0.01 -0.03 -0.09 -0.00 -0.00 -0.00 -0.02 0.03 0.03 8 7 -0.02 0.02 0.08 0.00 0.00 0.00 0.08 -0.01 -0.04 9 7 0.05 -0.16 -0.19 -0.02 -0.01 -0.02 0.00 0.02 0.03 10 7 0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 11 6 0.02 -0.04 -0.10 0.00 -0.00 -0.00 -0.00 0.02 0.05 12 6 0.02 0.04 -0.08 0.00 0.00 -0.00 -0.01 -0.02 0.04 13 6 -0.05 0.02 0.31 -0.02 -0.00 0.01 -0.15 -0.06 -0.19 14 6 -0.04 -0.03 0.22 -0.00 0.00 0.01 -0.02 0.01 -0.06 15 6 0.16 -0.01 0.03 0.01 0.00 -0.01 0.20 0.13 0.08 16 6 0.03 0.07 0.06 0.00 0.00 0.00 0.12 0.30 0.16 17 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 18 6 0.01 0.02 0.05 0.00 0.00 0.01 0.10 -0.03 0.13 19 6 0.04 0.08 0.00 0.00 0.01 0.00 0.08 -0.06 0.09 20 6 -0.06 -0.00 0.03 -0.01 0.00 0.00 0.02 -0.01 0.06 21 6 -0.02 0.28 0.12 0.02 0.01 0.02 0.01 -0.03 -0.03 22 6 0.05 -0.09 -0.14 -0.02 -0.01 -0.01 -0.02 0.02 0.01 23 6 -0.01 0.03 0.01 0.07 0.01 0.02 0.00 -0.02 0.00 24 6 0.00 0.02 -0.08 0.08 0.01 0.02 -0.01 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.23 -0.04 -0.05 0.00 0.00 0.00 26 6 -0.02 0.02 0.04 0.09 0.01 0.02 0.00 -0.00 -0.00 27 6 0.00 0.03 0.05 -0.12 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.03 0.01 0.01 0.23 0.04 0.05 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.04 -0.12 -0.02 -0.02 0.00 0.00 -0.00 30 6 -0.02 -0.03 0.04 0.11 0.02 0.03 -0.00 0.01 -0.00 31 6 0.02 -0.02 -0.03 -0.07 -0.01 -0.02 0.00 0.00 0.00 32 1 0.01 -0.01 -0.09 0.00 -0.00 -0.00 0.01 -0.02 0.03 33 1 0.06 -0.01 -0.17 -0.01 0.00 -0.01 -0.16 0.02 0.08 34 1 -0.07 0.07 0.16 -0.02 0.00 0.02 0.22 0.30 0.41 35 1 0.05 0.04 0.03 0.01 0.00 -0.00 0.16 0.14 0.19 36 1 0.04 0.26 0.22 -0.04 0.01 0.01 -0.11 -0.03 -0.03 37 1 0.06 0.03 0.01 -0.57 0.01 -0.14 0.01 -0.02 0.00 38 1 -0.06 0.00 0.09 0.42 0.07 0.08 -0.02 -0.00 -0.01 39 1 0.01 0.05 0.07 -0.22 -0.03 -0.04 -0.00 -0.01 -0.01 40 1 0.04 0.01 0.03 -0.25 -0.04 -0.05 -0.00 0.00 0.00 41 1 -0.04 -0.02 0.05 0.37 0.06 0.08 -0.02 0.00 -0.01 42 1 -0.21 0.08 0.25 -0.02 -0.00 0.01 -0.14 -0.07 -0.16 43 1 0.08 0.15 0.32 -0.02 0.00 0.01 -0.17 -0.03 -0.15 52 53 54 A A A Frequencies -- 786.5601 800.7678 808.7517 Red. masses -- 6.7536 3.6159 1.6643 Frc consts -- 2.4618 1.3661 0.6414 IR Inten -- 18.5726 47.2836 68.0392 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.00 -0.02 0.00 0.01 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.02 -0.01 -0.02 -0.04 -0.03 -0.03 0.00 0.00 0.00 4 8 0.01 0.07 0.03 0.01 0.06 0.04 -0.00 -0.01 -0.01 5 1 0.01 0.06 0.00 0.01 0.06 0.04 -0.00 -0.02 -0.02 6 7 0.01 -0.01 -0.04 0.01 -0.02 -0.08 -0.00 0.00 0.02 7 7 0.01 -0.02 -0.02 0.03 -0.04 -0.04 -0.00 0.01 0.01 8 7 -0.04 0.01 0.04 -0.08 0.02 0.07 0.01 -0.00 -0.01 9 7 -0.04 0.16 0.04 -0.05 0.02 0.03 -0.03 -0.01 -0.01 10 7 0.05 -0.06 -0.17 -0.01 0.02 0.06 0.01 -0.00 -0.00 11 6 0.00 -0.01 -0.03 0.00 -0.03 -0.06 -0.00 0.01 0.01 12 6 0.00 0.01 -0.03 0.00 0.03 -0.05 0.00 -0.01 0.01 13 6 -0.00 0.04 0.12 -0.00 0.06 0.23 0.01 -0.01 -0.05 14 6 -0.01 -0.01 -0.03 0.00 -0.02 -0.08 -0.00 0.00 0.02 15 6 -0.01 0.02 0.00 -0.02 0.04 0.02 0.01 -0.01 -0.00 16 6 -0.00 0.02 0.01 -0.02 0.06 0.04 0.00 -0.01 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 18 6 0.02 -0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.00 19 6 0.00 -0.02 0.01 0.00 -0.04 0.02 -0.00 0.01 -0.00 20 6 0.02 -0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.15 -0.07 0.00 -0.10 -0.17 -0.02 0.02 0.02 22 6 0.01 0.10 0.06 0.05 0.10 -0.01 0.03 -0.02 0.01 23 6 -0.01 -0.15 -0.04 -0.06 -0.04 -0.01 -0.17 0.01 -0.04 24 6 0.07 -0.08 -0.13 0.05 -0.02 0.06 0.11 0.01 0.03 25 6 0.04 -0.07 -0.18 -0.03 0.02 0.05 -0.04 -0.01 -0.01 26 6 -0.04 0.29 0.00 0.01 -0.10 -0.00 0.00 0.01 -0.00 27 6 -0.04 0.21 -0.00 0.00 -0.08 0.00 -0.03 0.00 -0.01 28 6 -0.02 0.04 0.10 0.03 -0.01 -0.03 0.06 0.01 0.02 29 6 -0.01 -0.15 0.15 -0.02 0.07 -0.04 -0.04 -0.01 -0.00 30 6 -0.01 -0.18 0.19 -0.00 0.08 -0.06 -0.01 -0.01 0.01 31 6 0.03 -0.05 -0.13 -0.02 0.02 0.04 -0.02 -0.00 -0.01 32 1 -0.01 0.01 -0.02 -0.02 0.02 -0.04 0.00 -0.00 0.01 33 1 0.09 -0.02 -0.07 0.20 -0.03 -0.11 -0.04 0.00 0.02 34 1 0.09 0.02 -0.01 0.33 0.05 -0.09 -0.05 -0.01 0.02 35 1 0.00 0.02 0.04 -0.08 0.03 0.14 0.01 -0.00 -0.02 36 1 0.21 -0.14 -0.13 0.46 -0.09 -0.25 0.00 0.02 0.06 37 1 0.02 -0.09 0.06 0.26 -0.06 0.03 0.87 0.03 0.23 38 1 -0.08 0.25 0.25 0.11 -0.07 -0.08 0.17 0.04 0.05 39 1 0.00 0.10 -0.11 0.03 -0.04 0.05 0.06 0.01 0.00 40 1 0.02 -0.14 0.01 0.02 0.07 0.04 0.12 0.01 0.02 41 1 -0.08 0.07 0.39 0.11 0.02 -0.11 0.23 0.04 0.06 42 1 0.01 0.03 0.16 -0.01 0.06 0.28 0.01 -0.01 -0.06 43 1 -0.06 -0.01 0.12 -0.08 0.01 0.25 0.03 0.00 -0.05 55 56 57 A A A Frequencies -- 846.2511 850.5072 861.3784 Red. masses -- 1.4641 1.3384 1.7117 Frc consts -- 0.6178 0.5704 0.7483 IR Inten -- 159.7466 12.1034 402.9145 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.02 2 9 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 4 8 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.00 5 1 -0.01 -0.00 0.05 -0.00 -0.01 -0.00 0.00 0.05 0.02 6 7 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 7 7 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 10 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.02 -0.01 -0.02 0.01 0.00 -0.00 -0.04 -0.01 0.00 14 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 15 6 0.03 0.00 -0.06 -0.01 0.00 -0.00 0.02 -0.03 0.04 16 6 -0.14 -0.01 0.08 0.01 0.00 -0.01 -0.03 -0.00 0.05 17 6 0.04 -0.00 -0.03 -0.01 -0.00 0.00 0.09 0.01 -0.06 18 6 0.03 0.01 -0.02 0.01 -0.00 0.00 -0.15 0.02 0.08 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 20 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.04 -0.03 21 6 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.04 -0.02 -0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.00 -0.03 -0.05 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.01 -0.00 -0.02 25 6 0.00 0.00 -0.00 0.06 0.01 0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.01 -0.01 -0.11 -0.02 -0.02 -0.00 -0.01 0.01 27 6 -0.01 0.01 -0.01 -0.09 -0.01 -0.02 -0.01 -0.01 0.01 28 6 0.00 0.00 0.01 0.03 0.01 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 0.04 0.01 0.01 0.00 0.02 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.01 0.02 -0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 33 1 -0.06 0.01 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 34 1 0.80 -0.03 -0.47 -0.06 0.00 0.04 0.23 -0.01 -0.14 35 1 -0.19 0.03 0.18 -0.01 -0.00 0.01 0.63 -0.00 -0.61 36 1 -0.02 0.02 0.09 0.04 0.00 0.01 -0.21 -0.01 -0.10 37 1 -0.01 0.04 0.04 0.00 0.01 0.03 0.07 -0.05 -0.06 38 1 0.03 0.02 0.02 0.62 0.11 0.13 0.04 -0.00 0.00 39 1 0.04 0.01 -0.01 0.60 0.10 0.12 0.04 0.01 0.04 40 1 -0.01 -0.02 -0.02 -0.27 -0.05 -0.06 -0.06 0.01 0.01 41 1 -0.01 -0.01 0.01 -0.27 -0.05 -0.05 -0.04 0.01 -0.02 42 1 -0.03 -0.01 -0.03 0.01 0.00 -0.00 -0.06 -0.01 0.03 43 1 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.04 -0.01 0.01 58 59 60 A A A Frequencies -- 865.7271 871.6790 873.8759 Red. masses -- 1.5189 1.6798 2.5542 Frc consts -- 0.6707 0.7520 1.1492 IR Inten -- 46.9963 73.2116 302.9268 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.02 2 9 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.02 0.04 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 4 8 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.10 0.00 5 1 -0.00 -0.04 0.01 -0.00 -0.04 0.01 -0.02 -0.18 0.03 6 7 0.04 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.00 7 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 8 7 0.05 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 9 7 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.02 -0.03 -0.01 10 7 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 6 -0.18 0.00 -0.02 0.02 -0.00 0.00 0.05 -0.02 0.01 13 6 0.03 0.01 -0.02 0.04 0.02 0.00 0.15 0.08 -0.00 14 6 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.08 0.04 -0.01 15 6 -0.01 0.02 -0.02 -0.02 0.02 -0.02 -0.07 0.08 -0.07 16 6 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.05 -0.03 17 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.03 18 6 -0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.03 -0.06 0.10 19 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.07 0.02 20 6 0.01 0.01 0.00 0.01 0.01 0.00 0.05 0.03 0.01 21 6 -0.00 0.01 0.01 -0.02 0.01 -0.00 -0.07 0.03 -0.01 22 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.03 -0.02 0.01 23 6 -0.00 0.01 0.01 0.03 0.00 0.03 -0.02 0.04 0.05 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.01 0.03 0.01 0.04 25 6 0.00 0.00 0.00 0.12 0.02 0.02 -0.05 -0.01 -0.00 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.02 0.02 -0.00 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.02 -0.02 28 6 0.00 0.00 0.00 0.07 0.01 0.02 -0.03 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.03 -0.02 0.04 -0.02 0.01 30 6 -0.00 -0.01 0.00 -0.09 -0.02 -0.02 0.04 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 0.02 0.00 0.00 32 1 0.10 -0.01 0.01 -0.01 0.01 0.00 -0.04 0.02 0.01 33 1 0.95 -0.08 0.09 -0.10 0.00 -0.01 -0.25 -0.00 -0.03 34 1 0.04 0.01 -0.00 0.02 0.01 0.01 0.07 0.05 0.03 35 1 0.08 -0.00 -0.05 0.14 -0.00 -0.10 0.42 -0.01 -0.25 36 1 0.01 0.01 0.04 0.11 0.00 0.03 0.46 0.01 0.17 37 1 -0.02 0.02 0.02 -0.16 0.01 -0.01 -0.07 0.06 0.07 38 1 -0.01 0.01 0.00 0.14 0.03 0.03 -0.10 -0.00 -0.01 39 1 -0.00 0.00 -0.01 0.16 0.03 0.03 -0.11 -0.02 -0.06 40 1 0.03 -0.00 -0.00 0.68 0.11 0.13 -0.25 -0.07 -0.08 41 1 0.02 -0.00 0.01 0.54 0.08 0.11 -0.20 -0.05 -0.03 42 1 0.06 0.00 -0.01 0.08 0.01 -0.00 0.32 0.03 -0.01 43 1 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.08 -0.04 -0.07 61 62 63 A A A Frequencies -- 899.8834 902.7446 910.1323 Red. masses -- 1.9877 1.4242 5.1101 Frc consts -- 0.9484 0.6838 2.4939 IR Inten -- 257.2713 10.8462 57.4256 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.03 -0.01 -0.11 2 9 -0.02 -0.02 -0.03 0.00 0.00 0.01 -0.02 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.02 4 8 0.01 0.07 -0.01 -0.00 -0.01 0.00 0.02 0.10 0.01 5 1 0.04 -0.07 0.03 -0.01 0.01 -0.00 0.02 0.13 -0.02 6 7 0.01 0.00 0.03 0.04 -0.01 -0.00 0.00 -0.01 -0.01 7 7 0.01 0.03 -0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.00 0.02 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 -0.04 0.01 0.01 -0.18 0.01 -0.02 -0.00 -0.01 -0.01 12 6 -0.01 -0.02 0.01 0.02 0.00 -0.00 0.00 0.02 -0.00 13 6 0.01 -0.04 -0.06 -0.00 0.01 0.01 -0.09 -0.08 0.04 14 6 -0.04 -0.02 0.07 0.01 0.00 -0.01 0.08 -0.07 -0.03 15 6 0.05 -0.05 0.05 -0.01 0.01 -0.01 0.01 -0.03 0.06 16 6 0.02 -0.03 0.04 -0.00 0.00 -0.01 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 18 6 -0.03 0.05 -0.04 0.01 -0.01 0.01 -0.05 0.04 -0.00 19 6 -0.00 0.04 -0.01 0.00 -0.01 0.00 -0.00 0.04 -0.01 20 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 21 6 -0.17 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.02 -0.11 22 6 0.06 0.00 0.02 -0.01 0.00 -0.00 0.01 0.01 -0.02 23 6 0.03 -0.01 -0.05 -0.00 0.00 0.01 -0.05 0.18 0.21 24 6 0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.06 0.05 0.22 25 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.03 0.03 0.08 26 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.05 27 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.02 0.11 -0.14 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.03 29 6 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.03 -0.17 -0.01 30 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.10 0.03 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 0.23 -0.03 0.02 0.95 -0.04 0.13 0.02 -0.02 -0.01 33 1 0.02 -0.00 0.04 -0.13 0.01 -0.02 -0.01 0.03 -0.00 34 1 0.05 -0.03 -0.02 -0.01 0.00 0.00 -0.11 -0.02 0.06 35 1 -0.04 0.02 -0.05 0.00 -0.00 0.01 0.16 0.01 -0.20 36 1 0.87 -0.03 0.15 -0.13 0.00 -0.03 0.22 0.04 -0.25 37 1 -0.12 -0.03 -0.12 0.02 0.00 0.02 -0.11 0.27 0.33 38 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.03 0.08 0.01 39 1 -0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.23 40 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.04 -0.16 -0.15 41 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.12 0.03 42 1 -0.05 -0.01 -0.14 0.02 0.00 0.03 -0.32 -0.01 -0.01 43 1 0.10 0.03 -0.05 -0.02 -0.01 0.00 0.03 0.09 0.12 64 65 66 A A A Frequencies -- 939.2003 951.1539 978.0719 Red. masses -- 3.5950 3.6627 6.8284 Frc consts -- 1.8684 1.9523 3.8487 IR Inten -- 856.8205 75.8418 12.4246 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.06 0.02 0.01 -0.08 -0.00 -0.00 -0.00 2 9 0.03 0.02 0.04 -0.04 -0.03 -0.06 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 0.03 0.09 -0.01 -0.03 -0.08 -0.00 0.00 0.01 0.00 5 1 0.05 0.00 -0.08 -0.05 0.02 0.00 0.01 -0.03 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.02 0.37 0.30 7 7 0.00 0.06 -0.03 -0.00 -0.06 0.02 0.02 -0.16 -0.19 8 7 0.01 -0.02 -0.00 0.01 0.01 0.00 -0.02 -0.14 0.02 9 7 0.01 0.11 -0.07 0.00 0.11 -0.04 0.00 -0.01 0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.04 0.14 -0.30 12 6 -0.01 0.03 0.01 0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 -0.02 -0.19 0.02 -0.03 0.16 -0.04 0.00 -0.03 0.05 14 6 0.04 -0.07 0.11 -0.01 0.05 -0.02 -0.02 -0.01 -0.00 15 6 -0.08 0.07 -0.07 0.08 -0.06 0.06 -0.00 -0.00 0.00 16 6 -0.04 -0.01 -0.07 0.05 -0.08 0.08 -0.00 0.00 -0.00 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.04 -0.00 -0.00 0.00 18 6 0.02 -0.04 0.06 -0.04 0.10 -0.06 0.00 -0.00 0.00 19 6 -0.00 -0.02 0.01 0.00 0.05 -0.01 0.00 0.00 -0.00 20 6 0.03 0.07 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 21 6 -0.02 0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.01 22 6 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 23 6 -0.05 -0.13 0.21 -0.06 -0.14 0.26 -0.00 0.00 0.00 24 6 0.02 -0.03 -0.09 0.02 -0.01 -0.05 -0.00 0.00 0.01 25 6 0.01 -0.01 -0.04 0.00 -0.01 -0.03 -0.00 0.00 0.00 26 6 0.00 -0.04 0.02 -0.00 -0.03 0.01 0.00 0.00 -0.00 27 6 0.01 -0.05 0.05 0.01 -0.03 0.02 -0.00 0.00 -0.00 28 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.01 0.07 0.01 -0.00 0.04 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.02 -0.07 -0.04 -0.02 0.06 0.03 0.10 -0.11 -0.45 33 1 0.02 0.05 0.06 -0.01 -0.06 -0.06 -0.03 -0.42 -0.32 34 1 -0.06 -0.01 -0.06 0.04 -0.08 0.10 -0.00 0.00 -0.00 35 1 0.17 -0.01 -0.05 -0.06 0.10 -0.05 -0.00 -0.01 0.00 36 1 0.00 0.01 0.01 0.05 -0.00 0.02 -0.07 -0.00 -0.06 37 1 -0.09 0.00 0.41 -0.12 0.02 0.49 0.01 0.00 -0.00 38 1 -0.00 -0.05 0.06 0.01 -0.03 0.08 -0.01 -0.00 -0.00 39 1 -0.07 -0.03 0.07 -0.09 -0.03 0.02 0.01 0.00 -0.00 40 1 -0.04 0.06 0.05 -0.02 0.03 0.02 0.00 -0.00 -0.00 41 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 42 1 -0.45 -0.01 -0.27 0.39 -0.01 0.26 -0.01 -0.01 -0.02 43 1 0.38 0.27 0.15 -0.37 -0.26 -0.18 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 983.3889 1001.3323 1005.6538 Red. masses -- 1.3431 1.3419 2.9975 Frc consts -- 0.7652 0.7927 1.7861 IR Inten -- 4.2814 0.8201 308.4687 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.12 0.61 0.01 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.02 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -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 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.08 -0.05 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.25 -0.04 0.14 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.01 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.02 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.02 -0.03 -0.02 -0.00 -0.00 0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.11 0.02 0.02 -0.01 0.01 0.00 30 6 0.01 0.00 -0.00 -0.12 -0.02 -0.02 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.07 0.03 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.01 -0.15 35 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.10 -0.05 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.28 0.00 -0.01 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.06 38 1 -0.63 -0.12 -0.12 -0.05 -0.01 -0.01 0.01 0.01 -0.01 39 1 0.70 0.12 0.14 0.06 0.00 0.01 -0.01 -0.01 0.01 40 1 0.07 0.01 0.02 -0.63 -0.10 -0.13 0.02 0.02 0.01 41 1 -0.07 -0.01 -0.02 0.72 0.10 0.14 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.09 -0.07 0.30 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.30 -0.20 -0.24 70 71 72 A A A Frequencies -- 1031.2880 1037.3702 1039.0718 Red. masses -- 3.9567 2.9690 3.1359 Frc consts -- 2.4794 1.8825 1.9948 IR Inten -- 1393.3530 24.0097 43.8922 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.00 2 9 0.03 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.01 3 9 0.05 0.05 0.05 0.01 0.01 0.01 -0.00 -0.01 -0.01 4 8 0.00 0.03 0.00 -0.00 0.04 -0.00 -0.01 0.12 -0.01 5 1 0.00 -0.02 0.15 0.03 -0.10 0.02 0.08 -0.27 -0.05 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.05 0.02 8 7 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.03 -0.00 0.00 -0.05 0.01 0.02 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 13 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.05 0.09 -0.06 14 6 -0.03 -0.02 -0.06 -0.06 -0.05 0.04 -0.15 -0.15 0.25 15 6 0.07 -0.16 0.08 0.02 -0.03 0.01 0.01 0.02 -0.05 16 6 -0.06 0.27 -0.08 -0.01 0.05 -0.01 -0.02 -0.01 0.00 17 6 -0.05 -0.00 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 18 6 0.06 -0.23 0.06 0.01 -0.04 0.01 0.02 -0.01 0.01 19 6 -0.02 0.11 -0.04 -0.00 0.03 -0.01 -0.00 0.01 0.00 20 6 -0.07 -0.13 -0.05 -0.02 -0.02 -0.01 -0.01 0.02 0.00 21 6 -0.01 0.02 0.03 0.02 -0.01 -0.01 0.07 -0.05 -0.03 22 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.01 0.09 -0.01 23 6 -0.01 -0.06 0.06 -0.01 0.04 0.02 -0.00 0.03 0.00 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.01 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.00 26 6 0.01 -0.05 0.01 -0.02 0.18 -0.05 0.01 -0.06 0.02 27 6 -0.00 0.04 -0.02 0.01 -0.17 0.09 -0.00 0.05 -0.03 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 0.00 0.01 29 6 0.01 -0.05 0.01 -0.02 0.19 -0.05 0.00 -0.05 0.02 30 6 -0.00 0.04 -0.02 0.01 -0.16 0.09 -0.00 0.06 -0.03 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 -0.00 0.02 0.01 -0.00 0.03 0.02 -0.02 0.09 0.05 33 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 34 1 -0.12 0.28 -0.43 -0.01 0.05 -0.09 0.05 -0.01 -0.05 35 1 -0.12 -0.58 -0.03 -0.04 -0.12 0.01 -0.05 -0.00 0.07 36 1 0.06 0.02 0.08 -0.04 0.01 -0.19 -0.17 0.00 -0.62 37 1 -0.04 -0.03 0.11 -0.02 0.09 0.08 -0.00 0.09 0.07 38 1 -0.02 -0.07 0.11 0.01 0.23 -0.33 -0.01 -0.09 0.14 39 1 -0.02 0.11 0.02 0.09 -0.41 -0.09 -0.03 0.13 0.03 40 1 -0.01 -0.07 0.06 0.04 0.25 -0.33 -0.02 -0.07 0.13 41 1 -0.01 0.11 0.04 0.07 -0.42 -0.11 -0.03 0.14 0.03 42 1 0.02 0.01 0.05 0.07 0.01 0.05 0.23 0.00 0.14 43 1 -0.06 -0.06 -0.03 0.00 -0.05 -0.09 0.05 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.8495 1100.8455 1157.8368 Red. masses -- 4.2717 2.1721 1.3744 Frc consts -- 2.7952 1.5509 1.0856 IR Inten -- 59.7908 29.4526 14.5762 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.03 0.10 0.00 -0.01 0.05 0.01 0.00 -0.02 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.03 0.38 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.01 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 0.03 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.01 0.05 0.02 0.02 -0.07 -0.00 0.00 0.01 15 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.02 -0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.02 -0.00 -0.02 0.05 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.12 -0.04 0.00 -0.02 -0.02 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.07 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.01 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 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 -0.00 32 1 -0.01 -0.47 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.33 0.00 0.02 0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.02 35 1 -0.01 -0.02 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.02 -0.01 -0.15 0.01 -0.02 0.04 -0.01 0.00 0.02 37 1 0.00 0.02 0.02 -0.15 0.59 0.56 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.06 -0.08 0.33 -0.06 0.03 0.33 39 1 0.00 -0.00 -0.00 0.00 -0.03 0.03 0.11 -0.27 -0.33 40 1 -0.00 0.00 0.01 -0.06 0.05 0.24 -0.10 -0.04 0.52 41 1 -0.00 -0.00 -0.00 -0.02 0.15 0.02 0.15 -0.43 -0.41 42 1 0.14 0.01 0.14 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.22 -0.02 0.15 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1175.9613 1179.6693 1186.6256 Red. masses -- 1.6678 1.9812 2.0339 Frc consts -- 1.3588 1.6244 1.6873 IR Inten -- 85.0476 11.0322 236.7855 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.03 3 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 0.04 0.05 4 8 0.00 -0.06 -0.01 -0.00 0.03 0.00 0.00 -0.02 -0.00 5 1 -0.04 0.14 0.02 0.02 -0.08 -0.01 -0.02 0.09 -0.05 6 7 0.00 -0.04 -0.02 -0.00 -0.09 -0.01 -0.00 0.00 0.00 7 7 0.00 0.03 -0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.00 8 7 -0.00 -0.09 0.02 0.01 0.02 -0.08 0.00 -0.01 0.01 9 7 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.07 -0.05 0.01 0.16 -0.06 0.00 -0.00 -0.00 12 6 -0.00 0.04 0.04 -0.02 -0.16 0.06 0.00 0.01 -0.00 13 6 -0.02 -0.02 0.00 0.00 0.02 0.05 -0.00 -0.01 -0.00 14 6 -0.02 0.11 0.09 0.02 -0.05 -0.05 0.02 0.03 0.03 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.04 -0.00 -0.05 16 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.02 17 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.04 -0.04 -0.06 18 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.04 0.00 0.05 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.02 20 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.14 -0.10 -0.16 21 6 0.01 -0.06 -0.03 -0.00 0.03 0.01 -0.00 -0.00 0.01 22 6 -0.00 0.04 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.01 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.01 0.16 -0.01 0.01 0.61 0.17 -0.00 -0.01 -0.01 33 1 -0.02 0.28 0.47 -0.05 0.09 0.55 0.00 0.01 -0.00 34 1 -0.10 0.01 -0.19 0.05 -0.00 0.10 0.32 0.03 0.55 35 1 -0.01 -0.05 -0.00 0.01 0.05 0.01 0.23 0.56 0.27 36 1 0.03 -0.04 -0.26 -0.01 0.02 0.13 0.05 0.02 -0.20 37 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 38 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 41 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 42 1 0.33 -0.04 -0.43 -0.22 0.03 0.31 -0.01 -0.00 -0.04 43 1 -0.26 0.07 0.32 0.09 -0.02 -0.06 -0.03 -0.02 0.01 79 80 81 A A A Frequencies -- 1217.0016 1218.5700 1241.0212 Red. masses -- 1.3159 1.5937 2.2264 Frc consts -- 1.1483 1.3943 2.0203 IR Inten -- 4.4145 10.7396 75.5500 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.02 0.02 0.03 0.04 0.05 0.06 3 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.02 -0.02 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.03 0.00 5 1 -0.00 0.03 -0.01 -0.02 0.15 -0.06 0.03 -0.14 0.02 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.06 -0.04 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.05 8 7 -0.00 -0.00 0.00 -0.00 -0.03 0.01 0.00 -0.04 -0.03 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 10 7 -0.01 0.02 0.04 0.00 -0.00 -0.01 0.00 -0.01 -0.02 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.01 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 14 6 0.00 -0.00 -0.01 0.01 -0.03 0.02 -0.01 -0.06 -0.04 15 6 -0.01 -0.01 -0.01 -0.05 -0.03 -0.06 0.07 -0.04 0.09 16 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.03 -0.02 17 6 -0.01 -0.01 -0.01 -0.04 -0.02 -0.06 -0.08 -0.12 -0.11 18 6 -0.01 0.00 -0.01 -0.05 0.02 -0.07 -0.03 -0.03 -0.03 19 6 0.01 0.01 0.01 0.05 0.08 0.05 -0.03 0.07 -0.04 20 6 0.01 -0.01 0.01 0.06 -0.07 0.08 0.06 0.06 0.06 21 6 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 24 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 26 6 0.00 0.03 -0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.01 27 6 -0.01 0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 28 6 0.03 -0.04 -0.12 -0.01 0.01 0.02 -0.01 0.02 0.04 29 6 -0.00 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.01 30 6 0.01 -0.05 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.02 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 -0.43 -0.23 33 1 -0.00 0.01 0.01 -0.01 0.06 0.08 -0.03 0.23 0.41 34 1 0.06 0.00 0.10 0.38 0.01 0.64 -0.03 -0.04 -0.05 35 1 -0.03 -0.05 -0.03 -0.24 -0.43 -0.23 0.18 0.54 0.17 36 1 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.00 0.11 37 1 -0.00 0.02 0.03 0.01 -0.03 -0.03 0.02 -0.04 -0.06 38 1 0.05 0.08 -0.35 -0.01 -0.01 0.05 0.02 -0.01 -0.07 39 1 -0.17 0.51 0.40 0.03 -0.09 -0.07 -0.00 0.00 0.02 40 1 -0.09 -0.11 0.51 0.01 0.02 -0.08 -0.00 0.01 0.01 41 1 0.07 -0.26 -0.14 -0.01 0.03 0.01 0.02 -0.04 -0.06 42 1 0.01 -0.00 -0.01 0.12 -0.01 -0.08 0.12 0.01 -0.00 43 1 -0.01 0.00 0.01 -0.06 0.01 0.06 -0.13 -0.02 0.07 82 83 84 A A A Frequencies -- 1243.8480 1245.5714 1257.5474 Red. masses -- 3.0553 1.9197 2.0424 Frc consts -- 2.7851 1.7548 1.9030 IR Inten -- 30.5121 105.4509 164.9757 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 2 9 -0.03 -0.03 -0.03 0.03 0.03 0.04 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 4 8 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 5 1 -0.00 0.05 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 6 7 0.00 0.02 -0.02 -0.01 -0.09 0.05 0.00 0.03 -0.01 7 7 -0.00 -0.00 0.02 0.01 0.00 -0.08 -0.00 -0.02 0.03 8 7 0.00 -0.01 -0.02 -0.01 0.03 0.07 0.01 0.02 -0.04 9 7 -0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.04 10 7 0.02 -0.03 -0.09 0.01 -0.01 -0.03 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.00 -0.00 0.03 0.01 -0.00 -0.01 0.01 12 6 -0.00 -0.01 -0.00 0.01 0.04 0.01 -0.00 -0.03 -0.01 13 6 0.00 0.01 0.01 0.00 -0.03 -0.04 -0.01 -0.01 0.02 14 6 0.01 -0.02 -0.03 -0.02 0.04 0.01 0.00 0.06 0.03 15 6 -0.03 0.02 -0.04 0.04 -0.03 0.05 -0.01 0.00 -0.01 16 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 17 6 0.05 0.06 0.06 -0.05 -0.07 -0.07 0.00 0.01 -0.00 18 6 0.02 0.01 0.03 -0.02 -0.01 -0.03 0.00 0.00 0.00 19 6 0.01 -0.04 0.01 -0.01 0.05 -0.02 0.00 -0.00 0.00 20 6 -0.04 -0.01 -0.04 0.04 0.01 0.05 -0.01 -0.02 -0.01 21 6 -0.00 0.02 0.02 0.00 -0.03 -0.01 -0.01 -0.07 0.01 22 6 -0.01 -0.03 0.04 -0.00 0.04 -0.00 0.01 0.13 -0.02 23 6 -0.02 0.06 0.07 -0.00 0.01 0.01 0.02 -0.09 -0.07 24 6 -0.00 0.02 0.01 0.00 0.00 -0.00 0.02 0.01 -0.06 25 6 0.02 -0.03 -0.10 -0.00 0.01 -0.01 -0.04 0.09 0.12 26 6 0.03 -0.08 -0.08 0.01 -0.03 -0.03 0.01 -0.03 -0.02 27 6 -0.02 0.02 0.09 -0.01 0.01 0.02 -0.00 0.02 -0.02 28 6 -0.07 0.10 0.25 -0.02 0.03 0.09 -0.02 0.03 0.08 29 6 -0.02 0.04 0.08 -0.01 0.00 0.02 0.01 -0.05 0.00 30 6 0.02 0.00 -0.11 0.01 0.00 -0.03 -0.00 0.01 0.01 31 6 0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.01 32 1 0.00 -0.15 -0.08 -0.01 0.56 0.29 -0.00 -0.16 -0.07 33 1 -0.01 0.08 0.15 0.03 -0.26 -0.53 -0.00 0.04 0.12 34 1 -0.02 0.02 -0.03 0.01 -0.02 0.01 0.03 0.00 0.05 35 1 -0.05 -0.20 -0.06 0.06 0.23 0.06 -0.03 -0.05 -0.01 36 1 0.05 0.05 -0.18 -0.02 -0.03 0.05 -0.08 -0.11 0.33 37 1 0.09 -0.23 -0.31 0.01 -0.01 -0.01 -0.12 0.32 0.47 38 1 0.09 -0.04 -0.45 0.04 -0.01 -0.19 0.04 0.02 -0.28 39 1 -0.04 0.07 0.15 -0.01 0.02 0.04 -0.00 0.04 0.00 40 1 -0.03 0.05 0.11 0.00 0.01 -0.02 0.06 -0.00 -0.27 41 1 0.12 -0.31 -0.37 0.05 -0.14 -0.15 0.09 -0.31 -0.24 42 1 -0.02 0.01 0.04 0.05 -0.02 -0.13 -0.15 0.01 0.11 43 1 -0.02 -0.01 0.02 -0.01 0.03 0.03 0.14 0.00 -0.10 85 86 87 A A A Frequencies -- 1279.6881 1292.0684 1305.0788 Red. masses -- 2.8229 2.9629 1.5908 Frc consts -- 2.7237 2.9144 1.5964 IR Inten -- 121.1724 196.2577 64.7487 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.01 0.01 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.00 -0.05 -0.00 -0.05 -0.04 -0.01 0.06 -0.04 0.00 5 1 -0.02 0.07 -0.01 0.07 -0.62 -0.03 -0.10 0.71 0.04 6 7 0.00 0.03 0.01 0.00 0.03 0.00 0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 0.02 0.06 -0.05 0.01 0.05 -0.05 9 7 0.02 -0.11 -0.06 -0.02 0.08 0.06 -0.00 0.01 0.00 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.02 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 -0.03 0.02 -0.04 -0.03 0.02 0.02 -0.03 0.03 14 6 -0.02 0.15 0.02 0.06 0.23 0.11 -0.12 0.04 -0.04 15 6 0.02 -0.00 0.02 0.03 0.02 0.03 0.02 -0.00 0.02 16 6 -0.01 -0.00 -0.01 -0.03 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.02 -0.02 -0.02 -0.03 -0.05 -0.04 -0.01 -0.02 -0.01 18 6 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 19 6 0.00 0.02 0.00 0.01 0.04 0.01 0.01 0.01 0.01 20 6 0.01 -0.03 0.01 0.01 -0.06 0.02 0.02 0.02 0.03 21 6 -0.01 -0.11 0.02 0.03 -0.01 -0.11 0.01 0.03 0.03 22 6 -0.01 0.19 0.03 0.01 -0.11 -0.06 -0.01 -0.08 0.03 23 6 -0.03 0.02 0.10 0.00 0.05 -0.01 0.01 -0.02 -0.02 24 6 -0.01 0.12 0.02 -0.01 -0.11 0.05 0.01 0.01 -0.02 25 6 0.02 0.01 -0.11 0.01 -0.07 0.00 -0.01 0.01 0.02 26 6 -0.01 -0.01 0.04 0.00 0.01 -0.03 0.00 -0.00 -0.00 27 6 0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.05 -0.00 -0.01 0.02 -0.00 -0.00 0.00 29 6 -0.01 0.02 0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.08 -0.01 -0.00 -0.09 -0.02 -0.00 -0.01 0.02 33 1 0.00 -0.02 0.04 0.01 -0.01 0.05 -0.00 -0.03 0.01 34 1 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.06 -0.01 -0.08 35 1 -0.02 -0.02 -0.01 -0.06 -0.14 -0.09 -0.00 0.07 0.01 36 1 -0.04 -0.13 0.12 0.06 0.02 -0.37 0.14 0.09 -0.55 37 1 0.13 -0.44 -0.50 -0.02 0.12 0.07 -0.02 0.07 0.10 38 1 -0.05 -0.06 0.36 0.03 0.04 -0.21 -0.00 0.00 -0.01 39 1 0.01 -0.06 -0.01 -0.00 0.02 0.02 -0.00 0.02 0.01 40 1 -0.03 -0.01 0.16 -0.02 0.01 0.08 0.01 0.00 -0.05 41 1 -0.02 0.05 0.06 -0.03 0.14 0.08 0.01 -0.05 -0.03 42 1 -0.27 0.02 0.15 -0.25 0.00 0.17 -0.12 0.01 0.03 43 1 0.23 0.03 -0.12 0.21 0.06 -0.11 0.21 0.04 -0.07 88 89 90 A A A Frequencies -- 1327.0002 1333.4808 1343.2894 Red. masses -- 1.8476 2.5743 1.7998 Frc consts -- 1.9169 2.6970 1.9134 IR Inten -- 53.0848 4.7711 143.5044 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.04 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 5 1 -0.07 0.48 0.01 -0.02 0.16 -0.00 -0.01 0.08 0.01 6 7 -0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.03 -0.01 7 7 -0.00 0.00 0.05 0.02 -0.02 -0.14 0.00 0.00 -0.04 8 7 0.00 0.00 0.04 0.01 -0.00 -0.11 0.01 -0.01 -0.01 9 7 -0.01 0.04 0.04 0.00 0.02 -0.02 -0.03 0.01 0.10 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.05 -0.05 -0.03 -0.16 0.17 -0.01 -0.03 0.03 12 6 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.02 0.00 0.02 14 6 -0.10 -0.01 0.05 -0.03 -0.03 0.03 -0.03 -0.01 0.05 15 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.01 17 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 19 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 21 6 0.03 -0.02 -0.07 0.01 -0.01 -0.02 0.02 0.00 -0.06 22 6 0.03 0.03 -0.11 0.01 0.03 -0.03 0.03 -0.03 -0.10 23 6 -0.01 0.05 0.03 -0.00 0.03 0.01 -0.00 -0.01 0.00 24 6 -0.01 -0.06 0.05 -0.00 -0.05 0.02 -0.01 0.04 0.03 25 6 0.02 -0.09 0.01 0.00 -0.06 0.03 0.01 0.02 -0.07 26 6 0.00 0.01 -0.02 -0.00 0.01 0.00 0.01 0.01 -0.06 27 6 -0.01 0.02 0.02 -0.00 0.02 0.01 0.00 -0.00 0.00 28 6 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.01 -0.12 0.04 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.01 30 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.04 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 32 1 0.01 -0.14 -0.17 -0.03 0.36 0.49 -0.01 0.07 0.10 33 1 -0.00 -0.01 -0.02 -0.02 0.08 0.21 -0.01 0.02 0.06 34 1 0.01 0.01 0.01 0.01 0.00 0.02 0.01 -0.00 0.01 35 1 0.02 0.06 0.04 0.01 0.02 0.02 0.00 0.02 0.02 36 1 -0.15 -0.10 0.55 -0.07 -0.04 0.25 -0.06 -0.03 0.21 37 1 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 -0.03 -0.03 38 1 0.04 0.05 -0.25 0.04 0.05 -0.25 -0.09 -0.08 0.54 39 1 0.03 -0.09 -0.07 0.04 -0.12 -0.10 -0.12 0.37 0.29 40 1 -0.04 -0.02 0.21 -0.03 -0.03 0.17 0.07 0.10 -0.39 41 1 -0.06 0.22 0.15 -0.05 0.17 0.12 0.09 -0.26 -0.22 42 1 0.03 -0.01 -0.04 -0.05 0.02 0.01 0.08 -0.01 -0.03 43 1 0.22 -0.02 -0.21 -0.27 0.02 0.32 0.09 0.01 -0.07 91 92 93 A A A Frequencies -- 1360.3833 1368.7611 1380.8892 Red. masses -- 2.0778 3.4638 6.9766 Frc consts -- 2.2655 3.8235 7.8381 IR Inten -- 367.3706 54.3658 72.8086 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 3 9 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 5 1 0.01 -0.09 0.01 -0.01 0.03 -0.00 0.04 -0.29 -0.02 6 7 0.01 0.04 -0.05 -0.01 -0.04 0.06 -0.00 -0.00 0.00 7 7 0.01 0.03 -0.06 -0.01 -0.04 0.05 -0.00 0.00 0.01 8 7 0.01 -0.06 0.05 -0.00 0.06 -0.07 0.01 0.01 -0.02 9 7 -0.02 -0.02 0.09 -0.04 -0.00 0.15 0.00 -0.05 0.00 10 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 -0.04 0.03 0.00 0.03 -0.02 0.00 -0.00 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.00 13 6 -0.10 0.02 0.05 0.09 -0.02 -0.04 -0.06 -0.01 0.03 14 6 0.01 0.00 -0.02 -0.01 -0.01 0.09 0.05 0.07 -0.03 15 6 -0.00 0.01 0.00 -0.00 -0.04 -0.00 -0.01 -0.27 0.02 16 6 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.08 -0.09 0.13 17 6 0.01 -0.01 0.01 -0.02 0.07 -0.04 -0.11 0.33 -0.16 18 6 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.21 -0.02 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.10 -0.06 0.13 20 6 0.00 -0.01 0.01 -0.00 0.07 -0.01 -0.03 0.33 -0.09 21 6 0.00 0.00 -0.01 0.01 0.01 -0.06 -0.02 -0.02 0.05 22 6 0.01 -0.03 -0.05 0.03 -0.06 -0.11 -0.00 0.02 -0.00 23 6 0.01 -0.05 -0.02 0.01 -0.05 -0.03 -0.00 -0.04 0.01 24 6 0.00 0.09 -0.02 -0.00 0.09 0.00 0.00 0.10 -0.03 25 6 -0.00 0.06 -0.04 -0.00 0.14 -0.09 0.01 -0.12 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.06 0.01 0.02 -0.07 27 6 0.00 -0.04 0.01 0.02 -0.09 -0.00 -0.03 0.08 0.05 28 6 -0.01 0.13 -0.04 -0.02 0.18 -0.05 0.01 -0.09 0.04 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.08 0.02 0.03 -0.10 30 6 0.02 -0.06 -0.03 0.03 -0.10 -0.04 -0.02 0.05 0.04 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.11 0.11 0.01 -0.08 -0.08 -0.00 0.02 0.01 33 1 -0.00 0.02 0.10 0.01 -0.01 -0.09 0.01 -0.03 -0.03 34 1 -0.01 0.00 -0.00 0.04 -0.03 0.05 0.19 -0.11 0.27 35 1 -0.00 0.02 0.01 -0.01 -0.02 0.02 0.04 -0.06 0.06 36 1 0.01 0.01 -0.06 -0.02 -0.01 0.10 0.10 0.01 -0.26 37 1 -0.03 0.05 0.12 -0.04 0.08 0.15 -0.00 -0.03 0.03 38 1 0.02 -0.02 -0.07 -0.01 -0.06 0.08 0.01 0.03 -0.11 39 1 0.04 -0.17 -0.08 0.02 -0.11 -0.01 0.03 -0.09 -0.09 40 1 -0.04 -0.06 0.24 -0.03 -0.06 0.19 -0.03 -0.01 0.13 41 1 -0.02 0.06 0.07 -0.00 -0.01 0.03 -0.02 0.08 0.05 42 1 0.38 -0.08 -0.11 -0.29 0.07 0.07 0.18 -0.05 -0.07 43 1 0.56 0.04 -0.50 -0.55 -0.02 0.51 0.22 0.08 -0.12 94 95 96 A A A Frequencies -- 1388.4727 1392.6992 1426.8775 Red. masses -- 4.4906 2.7848 3.8740 Frc consts -- 5.1007 3.1825 4.6471 IR Inten -- 686.0400 282.7033 85.0948 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 4 8 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 5 1 0.02 -0.12 0.01 0.01 -0.07 -0.01 0.01 -0.12 0.01 6 7 -0.02 -0.04 0.11 -0.01 -0.03 0.10 0.00 0.00 -0.00 7 7 -0.01 -0.04 0.06 -0.01 -0.05 0.05 0.00 -0.00 -0.01 8 7 0.03 0.08 -0.16 0.04 0.09 -0.16 -0.00 -0.00 0.01 9 7 -0.02 -0.08 0.11 0.01 0.05 -0.06 0.00 -0.00 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.03 0.01 -0.00 0.02 0.02 -0.00 0.00 0.00 12 6 0.01 0.01 -0.08 0.01 -0.01 -0.08 -0.00 0.00 -0.00 13 6 -0.05 -0.01 0.08 -0.11 -0.01 0.13 0.00 -0.01 -0.02 14 6 0.04 -0.07 -0.00 0.01 -0.03 -0.02 0.05 0.04 0.04 15 6 -0.01 0.10 -0.02 -0.02 -0.05 -0.01 -0.16 -0.06 -0.19 16 6 -0.03 0.02 -0.05 0.01 0.02 0.01 0.10 0.12 0.13 17 6 0.04 -0.08 0.06 0.01 0.02 0.01 0.09 -0.04 0.12 18 6 0.00 0.06 0.00 0.00 -0.02 0.01 -0.13 -0.18 -0.17 19 6 -0.03 0.00 -0.04 -0.01 0.01 -0.01 0.08 0.13 0.09 20 6 0.02 -0.09 0.04 -0.00 0.02 -0.01 0.05 -0.07 0.07 21 6 -0.02 -0.00 0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 22 6 0.02 0.00 -0.08 -0.01 0.01 0.03 -0.01 -0.00 0.02 23 6 0.01 -0.11 -0.01 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 0.00 0.24 -0.05 -0.00 -0.14 0.03 -0.00 0.01 0.00 25 6 0.01 -0.14 0.03 -0.01 0.06 -0.01 0.00 -0.00 -0.00 26 6 0.02 0.01 -0.11 -0.01 0.00 0.06 0.00 -0.00 -0.01 27 6 -0.04 0.10 0.10 0.02 -0.05 -0.06 -0.00 0.00 0.01 28 6 0.00 -0.08 0.04 -0.00 0.03 -0.02 -0.00 -0.00 0.00 29 6 0.02 0.03 -0.14 -0.01 -0.01 0.08 0.00 0.00 -0.01 30 6 -0.02 0.05 0.05 0.01 -0.02 -0.03 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 33 1 0.02 -0.03 -0.17 0.01 -0.03 -0.13 0.00 0.01 0.01 34 1 -0.04 0.02 -0.04 0.03 0.02 0.05 -0.22 0.16 -0.35 35 1 -0.02 0.04 0.00 0.04 0.05 0.03 0.10 0.66 0.22 36 1 0.02 0.01 -0.07 -0.04 -0.01 0.13 0.01 0.00 -0.04 37 1 -0.03 -0.02 0.14 0.02 0.00 -0.09 -0.00 0.00 0.01 38 1 0.01 -0.00 -0.07 -0.00 0.01 0.02 -0.00 -0.00 0.00 39 1 0.06 -0.20 -0.14 -0.04 0.12 0.07 0.00 -0.01 -0.00 40 1 -0.06 -0.05 0.32 0.03 0.03 -0.19 -0.00 -0.00 0.02 41 1 -0.04 0.09 0.09 0.02 -0.04 -0.04 0.00 -0.00 0.00 42 1 0.43 -0.06 -0.32 0.65 -0.11 -0.44 -0.04 -0.03 0.13 43 1 -0.12 0.14 0.30 0.22 0.20 0.08 0.03 0.07 0.05 97 98 99 A A A Frequencies -- 1435.2185 1459.8687 1465.4997 Red. masses -- 4.5543 2.5012 3.2311 Frc consts -- 5.5273 3.1407 4.0886 IR Inten -- 15.1424 259.0465 160.4718 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 0.00 -0.02 0.03 -0.00 0.02 -0.00 6 7 0.03 0.07 -0.20 -0.00 -0.01 0.02 0.00 0.00 0.00 7 7 -0.02 0.09 0.19 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.01 0.16 -0.02 0.02 -0.03 -0.05 0.00 0.01 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.19 -0.22 0.00 -0.01 -0.00 -0.00 0.00 0.00 12 6 -0.04 -0.12 0.28 -0.00 0.03 0.01 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.01 0.01 0.03 0.09 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 0.01 -0.03 -0.01 -0.01 0.00 0.01 15 6 -0.01 -0.01 -0.01 0.00 0.11 0.00 0.00 -0.01 0.00 16 6 -0.00 0.01 -0.00 0.06 -0.03 0.09 0.01 0.00 0.01 17 6 0.01 -0.00 0.01 -0.08 -0.09 -0.11 -0.01 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.04 0.03 -0.05 0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 0.13 -0.01 0.16 0.00 0.00 0.00 20 6 0.01 -0.00 0.01 -0.08 -0.03 -0.10 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.13 0.02 25 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.12 -0.05 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.08 -0.16 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.11 -0.06 29 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.05 -0.10 -0.14 30 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.07 0.19 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 32 1 0.02 0.33 0.04 -0.00 0.05 0.03 -0.00 -0.00 0.00 33 1 0.00 -0.47 -0.27 0.01 -0.01 -0.06 -0.00 0.00 0.01 34 1 0.01 0.01 0.02 -0.25 -0.03 -0.39 -0.01 0.00 -0.02 35 1 0.01 0.03 0.01 -0.13 -0.18 -0.14 -0.00 -0.02 -0.01 36 1 -0.01 -0.01 0.02 -0.03 -0.00 0.10 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.08 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.05 -0.19 0.42 39 1 -0.00 0.00 0.00 -0.01 0.03 0.02 0.10 -0.40 -0.15 40 1 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.20 0.29 41 1 -0.00 0.00 0.00 -0.01 0.03 0.01 0.11 -0.44 -0.18 42 1 0.14 -0.00 -0.44 -0.19 0.19 -0.45 0.00 0.01 -0.06 43 1 -0.20 -0.02 0.19 -0.14 -0.44 -0.28 0.01 -0.03 -0.03 100 101 102 A A A Frequencies -- 1472.0305 1495.3697 1503.6510 Red. masses -- 1.5188 4.3690 3.5705 Frc consts -- 1.9391 5.7562 4.7564 IR Inten -- 66.8677 327.0366 38.8714 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.02 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.10 -0.12 8 7 -0.02 0.04 0.04 -0.00 0.02 0.01 -0.02 0.24 0.21 9 7 0.00 0.00 -0.00 0.05 0.05 -0.19 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.10 0.11 12 6 -0.00 -0.03 -0.00 0.00 -0.01 -0.01 0.00 -0.20 -0.07 13 6 -0.02 -0.03 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.03 -0.02 0.04 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 17 6 -0.04 -0.05 -0.06 0.00 0.03 0.01 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.05 -0.01 0.07 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.05 -0.01 -0.06 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.01 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.01 24 6 -0.00 0.00 0.01 -0.09 0.08 0.35 0.01 0.02 -0.03 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.02 0.03 -0.12 -0.00 -0.00 0.02 27 6 0.00 -0.00 0.00 0.01 -0.08 0.02 -0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 -0.00 0.00 -0.00 0.00 0.06 -0.05 -0.00 0.00 0.01 30 6 0.00 -0.00 -0.00 0.03 -0.10 -0.05 -0.00 0.00 -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 -0.04 -0.02 -0.00 -0.02 -0.01 -0.01 -0.33 -0.11 33 1 -0.01 -0.01 0.04 -0.00 -0.00 0.02 -0.05 -0.02 0.31 34 1 -0.11 -0.02 -0.18 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.07 -0.12 -0.08 0.02 0.02 0.02 0.00 0.01 0.00 36 1 -0.01 -0.00 0.07 -0.02 0.02 0.07 -0.01 0.01 0.05 37 1 -0.00 0.00 0.00 -0.10 0.22 0.40 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.07 -0.04 0.34 0.01 0.01 -0.04 39 1 -0.00 0.00 0.00 -0.09 0.21 0.26 0.01 -0.01 -0.02 40 1 -0.00 0.00 0.00 -0.07 -0.00 0.35 0.01 0.01 -0.03 41 1 -0.00 0.00 0.00 -0.07 0.22 0.21 0.00 -0.00 -0.01 42 1 0.39 -0.25 0.45 0.02 -0.00 -0.06 0.07 0.05 -0.70 43 1 0.17 0.55 0.37 -0.00 -0.01 -0.01 -0.16 -0.21 -0.04 103 104 105 A A A Frequencies -- 1563.4777 1576.6947 1580.6681 Red. masses -- 3.7754 5.7828 6.7197 Frc consts -- 5.4375 8.4699 9.8919 IR Inten -- 81.0420 358.3020 1120.2147 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 5 1 0.00 -0.03 0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.02 6 7 0.00 -0.01 -0.02 -0.00 0.02 0.04 -0.01 0.03 0.09 7 7 0.00 -0.01 -0.02 -0.00 0.03 0.03 -0.00 0.05 0.05 8 7 -0.00 0.01 0.01 -0.00 -0.00 0.02 -0.00 0.00 0.05 9 7 -0.01 0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.06 0.03 10 7 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.00 -0.01 -0.01 11 6 -0.00 0.03 0.02 0.00 -0.06 -0.05 0.01 -0.11 -0.09 12 6 -0.00 -0.00 0.02 0.01 -0.01 -0.06 0.02 -0.03 -0.14 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 14 6 0.03 0.00 -0.04 -0.02 -0.02 0.01 -0.02 0.04 0.07 15 6 -0.03 -0.06 -0.03 0.08 0.25 0.09 -0.07 -0.24 -0.07 16 6 0.01 0.04 0.01 -0.05 -0.13 -0.06 0.06 0.11 0.08 17 6 0.01 -0.08 0.02 -0.01 0.25 -0.03 -0.01 -0.19 0.00 18 6 0.01 0.06 0.01 -0.04 -0.21 -0.05 0.05 0.19 0.07 19 6 0.01 -0.02 0.01 0.01 0.07 0.01 -0.04 -0.06 -0.05 20 6 -0.00 0.06 -0.02 -0.00 -0.19 0.03 0.01 0.15 -0.01 21 6 -0.06 -0.07 0.19 0.04 0.05 -0.13 0.09 0.08 -0.26 22 6 0.05 0.06 -0.19 -0.04 -0.04 0.14 -0.08 -0.09 0.26 23 6 -0.01 0.06 0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 24 6 0.02 -0.11 -0.07 0.05 -0.03 -0.18 0.04 0.09 -0.16 25 6 -0.04 0.07 0.15 -0.04 0.09 0.14 -0.03 0.07 0.08 26 6 0.01 0.05 -0.11 0.00 0.03 -0.04 -0.00 0.00 0.01 27 6 0.03 -0.12 -0.05 0.02 -0.07 -0.05 0.01 -0.02 -0.04 28 6 -0.04 0.06 0.13 -0.03 0.00 0.12 -0.01 -0.04 0.10 29 6 0.02 0.04 -0.12 0.02 0.05 -0.12 0.01 0.05 -0.10 30 6 0.02 -0.10 -0.02 0.02 -0.09 -0.01 0.01 -0.08 -0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 -0.06 -0.02 -0.00 0.13 0.05 -0.00 0.25 0.09 33 1 0.00 -0.03 -0.02 -0.01 0.07 0.09 -0.01 0.15 0.18 34 1 -0.02 0.05 -0.05 0.06 -0.15 0.13 -0.05 0.13 -0.12 35 1 -0.03 -0.05 -0.05 0.07 0.17 0.15 -0.04 -0.18 -0.13 36 1 0.09 -0.03 -0.28 -0.08 0.02 0.22 -0.10 0.03 0.32 37 1 0.03 -0.04 -0.10 0.04 -0.10 -0.17 0.02 -0.07 -0.09 38 1 -0.08 -0.03 0.45 -0.05 -0.01 0.27 -0.02 -0.00 0.09 39 1 -0.10 0.26 0.26 -0.07 0.20 0.16 -0.04 0.13 0.07 40 1 -0.07 -0.03 0.38 -0.06 -0.02 0.31 -0.05 0.00 0.22 41 1 -0.09 0.23 0.25 -0.08 0.18 0.21 -0.06 0.14 0.16 42 1 -0.03 0.01 -0.02 0.06 -0.02 0.01 -0.03 0.01 -0.02 43 1 -0.04 -0.02 0.01 0.03 0.03 -0.01 0.06 -0.03 -0.09 106 107 108 A A A Frequencies -- 1585.5284 1628.5291 1643.9889 Red. masses -- 4.8009 6.9548 7.8802 Frc consts -- 7.1108 10.8674 12.5483 IR Inten -- 36.2654 0.9387 151.6500 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.02 -0.06 -0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.11 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.03 0.01 -0.00 0.04 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.22 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.30 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.01 0.04 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.12 0.05 -0.15 16 6 0.01 0.01 0.02 -0.01 -0.00 -0.01 0.25 -0.07 0.35 17 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.18 0.16 -0.27 18 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.13 0.05 0.16 19 6 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.21 0.04 -0.28 20 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.12 -0.21 0.18 21 6 0.04 0.04 -0.13 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.04 -0.04 0.13 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.03 -0.07 -0.01 -0.09 0.07 -0.00 0.00 0.02 25 6 -0.01 0.03 0.03 -0.02 0.35 -0.17 0.00 0.01 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.19 0.17 0.00 -0.01 0.00 27 6 0.00 -0.00 -0.02 -0.05 0.27 0.04 -0.00 0.01 0.00 28 6 -0.01 -0.02 0.04 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.02 -0.05 0.00 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.01 -0.03 -0.00 0.04 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 32 1 0.00 -0.52 -0.19 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.03 -0.33 -0.43 -0.00 0.00 0.00 0.00 0.01 0.01 34 1 -0.01 0.01 -0.02 0.01 -0.00 0.02 -0.30 -0.06 -0.44 35 1 0.00 -0.03 -0.01 -0.00 0.01 0.00 0.01 -0.25 0.05 36 1 -0.05 0.01 0.17 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.03 -0.05 -0.01 0.08 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.04 0.09 -0.13 -0.35 0.00 -0.00 -0.01 39 1 -0.01 0.05 0.03 0.10 -0.18 -0.34 0.00 -0.01 -0.01 40 1 -0.02 0.00 0.10 -0.06 0.12 0.22 -0.00 0.00 -0.00 41 1 -0.02 0.05 0.07 -0.06 0.07 0.25 -0.00 0.00 0.00 42 1 0.00 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.02 -0.02 43 1 -0.01 0.05 0.10 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.3966 2362.3879 3126.0831 Red. masses -- 5.9536 12.6801 1.0649 Frc consts -- 9.9049 41.6940 6.1315 IR Inten -- 31.7502 225.1047 9.1209 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.02 0.14 -0.20 -0.53 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.02 0.31 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.07 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.07 -0.02 -0.29 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.05 0.13 -0.38 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.31 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.04 -0.14 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.08 -0.33 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.40 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.47 0.56 -0.53 112 113 114 A A A Frequencies -- 3161.3470 3220.1905 3230.0724 Red. masses -- 1.0882 1.1033 1.0890 Frc consts -- 6.4079 6.7404 6.6940 IR Inten -- 299.2054 1.0037 5.3577 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.05 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.58 -0.47 0.66 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.04 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 0.76 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.37 0.45 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.15 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.07 42 1 -0.00 -0.00 -0.00 0.24 0.86 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.21 0.25 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3233.1513 3244.6667 3247.0902 Red. masses -- 1.0898 1.0962 1.0915 Frc consts -- 6.7121 6.7996 6.7804 IR Inten -- 0.9684 9.5902 6.5471 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 0.01 0.00 -0.01 0.05 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.04 -0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 30 6 0.00 0.03 -0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 1.00 0.01 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 37 1 0.00 0.01 -0.01 0.01 0.05 -0.03 0.00 0.00 -0.00 38 1 0.03 -0.14 -0.02 0.11 -0.56 -0.07 -0.00 0.00 0.00 39 1 0.01 0.07 -0.09 -0.04 -0.49 0.61 0.00 0.00 -0.00 40 1 -0.16 0.82 0.11 0.02 -0.10 -0.01 -0.00 0.01 0.00 41 1 -0.03 -0.32 0.39 -0.01 -0.11 0.14 0.00 0.02 -0.02 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3247.7143 3250.8465 3286.5106 Red. masses -- 1.0959 1.0880 1.0976 Frc consts -- 6.8102 6.7746 6.9850 IR Inten -- 3.7782 21.1857 6.3818 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.08 -0.01 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 -0.47 0.87 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.04 34 1 0.00 0.03 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 0.01 0.00 -0.00 0.99 0.11 -0.00 0.00 0.00 37 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.02 0.12 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 39 1 0.01 0.11 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.10 -0.49 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.52 0.65 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3288.0476 3312.0164 3823.1449 Red. masses -- 1.0940 1.1004 1.0663 Frc consts -- 6.9685 7.1118 9.1829 IR Inten -- 38.5593 2.1552 62.9808 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.20 0.07 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.01 -0.03 0.06 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.11 0.86 -0.48 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.13 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.02 0.09 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5309.17412******************** X -0.19720 -0.59676 0.77781 Y 0.01124 0.79196 0.61046 Z 0.98030 -0.12913 0.14947 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01631 0.00277 0.00264 Rotational constants (GHZ): 0.33993 0.05780 0.05497 Zero-point vibrational energy 801790.0 (Joules/Mol) 191.63240 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.98 17.86 40.48 43.07 62.30 (Kelvin) 68.00 86.71 114.26 130.81 148.17 184.46 199.47 229.01 235.52 257.02 273.72 326.33 355.00 398.26 410.61 421.94 447.96 496.57 519.96 545.87 571.85 581.89 589.54 621.04 636.21 666.12 701.44 741.08 769.92 772.51 802.03 813.22 820.83 837.07 842.25 858.62 899.34 935.35 950.13 967.48 972.83 1004.59 1007.62 1049.26 1071.14 1115.84 1131.68 1152.13 1163.61 1217.57 1223.69 1239.33 1245.59 1254.15 1257.31 1294.73 1298.85 1309.48 1351.30 1368.50 1407.23 1414.88 1440.69 1446.91 1483.79 1492.54 1494.99 1516.25 1583.87 1665.87 1691.95 1697.28 1707.29 1750.99 1753.25 1785.55 1789.62 1792.10 1809.33 1841.19 1859.00 1877.72 1909.26 1918.58 1932.69 1957.29 1969.34 1986.79 1997.70 2003.78 2052.96 2064.96 2100.43 2108.53 2117.92 2151.50 2163.42 2249.50 2268.51 2274.23 2281.22 2343.09 2365.33 2417.72 3398.95 4497.74 4548.47 4633.14 4647.35 4651.78 4668.35 4671.84 4672.74 4677.24 4728.56 4730.77 4765.25 5500.65 Zero-point correction= 0.305386 (Hartree/Particle) Thermal correction to Energy= 0.330381 Thermal correction to Enthalpy= 0.331325 Thermal correction to Gibbs Free Energy= 0.246024 Sum of electronic and zero-point Energies= -1753.284882 Sum of electronic and thermal Energies= -1753.259886 Sum of electronic and thermal Enthalpies= -1753.258942 Sum of electronic and thermal Free Energies= -1753.344244 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.317 95.467 179.532 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.941 Vibrational 205.540 89.506 98.588 Vibration 1 0.593 1.987 7.802 Vibration 2 0.593 1.987 7.582 Vibration 3 0.593 1.984 5.957 Vibration 4 0.594 1.984 5.834 Vibration 5 0.595 1.980 5.102 Vibration 6 0.595 1.979 4.929 Vibration 7 0.597 1.973 4.449 Vibration 8 0.600 1.963 3.905 Vibration 9 0.602 1.956 3.640 Vibration 10 0.605 1.947 3.397 Vibration 11 0.611 1.925 2.973 Vibration 12 0.614 1.915 2.823 Vibration 13 0.621 1.892 2.560 Vibration 14 0.623 1.887 2.507 Vibration 15 0.629 1.869 2.343 Vibration 16 0.634 1.853 2.225 Vibration 17 0.650 1.800 1.904 Vibration 18 0.661 1.768 1.754 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.701 1.501 Vibration 21 0.688 1.686 1.455 Vibration 22 0.700 1.652 1.355 Vibration 23 0.724 1.585 1.188 Vibration 24 0.736 1.552 1.116 Vibration 25 0.749 1.514 1.042 Vibration 26 0.764 1.476 0.972 Vibration 27 0.770 1.461 0.946 Vibration 28 0.774 1.449 0.927 Vibration 29 0.793 1.401 0.853 Vibration 30 0.802 1.378 0.820 Vibration 31 0.821 1.332 0.757 Vibration 32 0.843 1.278 0.690 Vibration 33 0.870 1.217 0.621 Vibration 34 0.890 1.172 0.576 Vibration 35 0.892 1.168 0.572 Vibration 36 0.913 1.123 0.529 Vibration 37 0.921 1.107 0.514 Vibration 38 0.927 1.095 0.503 Vibration 39 0.939 1.071 0.482 Vibration 40 0.942 1.063 0.475 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.687222-113 -113.162903 -260.567214 Total V=0 0.201666D+28 27.304632 62.871239 Vib (Bot) 0.766192-129 -129.115662 -297.299800 Vib (Bot) 1 0.186545D+02 1.270784 2.926088 Vib (Bot) 2 0.166940D+02 1.222560 2.815049 Vib (Bot) 3 0.736035D+01 0.866898 1.996107 Vib (Bot) 4 0.691633D+01 0.839876 1.933885 Vib (Bot) 5 0.477676D+01 0.679134 1.563763 Vib (Bot) 6 0.437523D+01 0.641001 1.475958 Vib (Bot) 7 0.342652D+01 0.534853 1.231545 Vib (Bot) 8 0.259356D+01 0.413897 0.953033 Vib (Bot) 9 0.226117D+01 0.354333 0.815881 Vib (Bot) 10 0.199162D+01 0.299207 0.688950 Vib (Bot) 11 0.159083D+01 0.201625 0.464258 Vib (Bot) 12 0.146720D+01 0.166491 0.383359 Vib (Bot) 13 0.127043D+01 0.103950 0.239353 Vib (Bot) 14 0.123362D+01 0.091182 0.209955 Vib (Bot) 15 0.112488D+01 0.051107 0.117677 Vib (Bot) 16 0.105190D+01 0.021975 0.050599 Vib (Bot) 17 0.869586D+00 -0.060688 -0.139739 Vib (Bot) 18 0.792228D+00 -0.101150 -0.232905 Vib (Bot) 19 0.695736D+00 -0.157556 -0.362785 Vib (Bot) 20 0.671751D+00 -0.172792 -0.397868 Vib (Bot) 21 0.650917D+00 -0.186474 -0.429373 Vib (Bot) 22 0.606867D+00 -0.216907 -0.499446 Vib (Bot) 23 0.536250D+00 -0.270633 -0.623155 Vib (Bot) 24 0.506715D+00 -0.295236 -0.679807 Vib (Bot) 25 0.476753D+00 -0.321706 -0.740757 Vib (Bot) 26 0.449273D+00 -0.347490 -0.800125 Vib (Bot) 27 0.439267D+00 -0.357271 -0.822647 Vib (Bot) 28 0.431862D+00 -0.364655 -0.839650 Vib (Bot) 29 0.403140D+00 -0.394544 -0.908471 Vib (Bot) 30 0.390265D+00 -0.408641 -0.940930 Vib (Bot) 31 0.366473D+00 -0.435958 -1.003831 Vib (Bot) 32 0.340830D+00 -0.467462 -1.076371 Vib (Bot) 33 0.314788D+00 -0.501982 -1.155856 Vib (Bot) 34 0.297439D+00 -0.526602 -1.212546 Vib (Bot) 35 0.295939D+00 -0.528797 -1.217601 Vib (Bot) 36 0.279512D+00 -0.553599 -1.274709 Vib (Bot) 37 0.273578D+00 -0.562918 -1.296167 Vib (Bot) 38 0.269636D+00 -0.569222 -1.310682 Vib (Bot) 39 0.261447D+00 -0.582616 -1.341523 Vib (Bot) 40 0.258902D+00 -0.586865 -1.351306 Vib (Bot) 41 0.251044D+00 -0.600249 -1.382125 Vib (V=0) 0.224840D+12 11.351873 26.138653 Vib (V=0) 1 0.191612D+02 1.282423 2.952888 Vib (V=0) 2 0.172015D+02 1.235566 2.844995 Vib (V=0) 3 0.787731D+01 0.896378 2.063987 Vib (V=0) 4 0.743438D+01 0.871245 2.006115 Vib (V=0) 5 0.530286D+01 0.724510 1.668246 Vib (V=0) 6 0.490370D+01 0.690524 1.589991 Vib (V=0) 7 0.396281D+01 0.598003 1.376953 Vib (V=0) 8 0.314132D+01 0.497112 1.144643 Vib (V=0) 9 0.281579D+01 0.449600 1.035242 Vib (V=0) 10 0.255343D+01 0.407123 0.937436 Vib (V=0) 11 0.216756D+01 0.335971 0.773602 Vib (V=0) 12 0.205006D+01 0.311767 0.717869 Vib (V=0) 13 0.186528D+01 0.270744 0.623410 Vib (V=0) 14 0.183110D+01 0.262712 0.604916 Vib (V=0) 15 0.173100D+01 0.238297 0.548699 Vib (V=0) 16 0.166469D+01 0.221333 0.509637 Vib (V=0) 17 0.150308D+01 0.176983 0.407520 Vib (V=0) 18 0.143682D+01 0.157401 0.362430 Vib (V=0) 19 0.135677D+01 0.132505 0.305104 Vib (V=0) 20 0.133741D+01 0.126263 0.290732 Vib (V=0) 21 0.132079D+01 0.120833 0.278228 Vib (V=0) 22 0.128631D+01 0.109347 0.251780 Vib (V=0) 23 0.123319D+01 0.091029 0.209602 Vib (V=0) 24 0.121187D+01 0.083456 0.192165 Vib (V=0) 25 0.119086D+01 0.075862 0.174679 Vib (V=0) 26 0.117220D+01 0.069000 0.158878 Vib (V=0) 27 0.116555D+01 0.066531 0.153192 Vib (V=0) 28 0.116068D+01 0.064714 0.149010 Vib (V=0) 29 0.114228D+01 0.057772 0.133025 Vib (V=0) 30 0.113428D+01 0.054719 0.125995 Vib (V=0) 31 0.111992D+01 0.049187 0.113258 Vib (V=0) 32 0.110512D+01 0.043408 0.099950 Vib (V=0) 33 0.109084D+01 0.037761 0.086948 Vib (V=0) 34 0.108178D+01 0.034140 0.078609 Vib (V=0) 35 0.108102D+01 0.033832 0.077902 Vib (V=0) 36 0.107282D+01 0.030528 0.070294 Vib (V=0) 37 0.106995D+01 0.029364 0.067614 Vib (V=0) 38 0.106807D+01 0.028600 0.065853 Vib (V=0) 39 0.106423D+01 0.027035 0.062251 Vib (V=0) 40 0.106305D+01 0.026555 0.061146 Vib (V=0) 41 0.105948D+01 0.025095 0.057783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.264093D+08 7.421757 17.089227 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000000105 -0.000000302 2 9 -0.000000216 0.000000962 0.000000060 3 9 0.000000167 0.000000152 0.000000267 4 8 -0.000000243 0.000000175 -0.000000234 5 1 -0.000000258 0.000000294 -0.000000220 6 7 -0.000000333 0.000000394 -0.000000278 7 7 -0.000000083 0.000000271 -0.000000011 8 7 -0.000000161 0.000000162 -0.000000141 9 7 0.000000081 -0.000000209 0.000000025 10 7 0.000000479 -0.000000921 0.000000293 11 6 -0.000000198 0.000000408 -0.000000105 12 6 -0.000000310 0.000000254 -0.000000281 13 6 -0.000000074 0.000000024 -0.000000089 14 6 -0.000000095 0.000000125 -0.000000044 15 6 -0.000000046 0.000000409 0.000000062 16 6 -0.000000161 0.000000563 -0.000000006 17 6 -0.000000125 0.000000743 0.000000106 18 6 0.000000032 0.000000773 0.000000293 19 6 0.000000160 0.000000545 0.000000390 20 6 0.000000117 0.000000421 0.000000261 21 6 0.000000010 0.000000018 0.000000019 22 6 -0.000000025 -0.000000094 -0.000000069 23 6 -0.000000134 -0.000000267 -0.000000252 24 6 0.000000018 -0.000000309 -0.000000059 25 6 0.000000122 -0.000000438 -0.000000020 26 6 0.000000063 -0.000000573 -0.000000093 27 6 0.000000152 -0.000000655 -0.000000032 28 6 0.000000306 -0.000000688 0.000000157 29 6 0.000000358 -0.000000591 0.000000284 30 6 0.000000262 -0.000000430 0.000000193 31 6 0.000000427 -0.000000850 0.000000140 32 1 -0.000000177 0.000000507 -0.000000045 33 1 -0.000000387 0.000000196 -0.000000404 34 1 -0.000000270 0.000000570 -0.000000134 35 1 0.000000049 0.000000934 0.000000374 36 1 0.000000129 0.000000001 0.000000156 37 1 -0.000000204 -0.000000345 -0.000000354 38 1 -0.000000047 -0.000000586 -0.000000259 39 1 0.000000120 -0.000000798 -0.000000136 40 1 0.000000482 -0.000000569 0.000000388 41 1 0.000000311 -0.000000338 0.000000260 42 1 0.000000030 -0.000000025 0.000000031 43 1 -0.000000127 -0.000000112 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000962 RMS 0.000000335 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000066 RMS 0.000000009 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 --- 0.00036 0.00259 0.00419 0.00582 0.00645 Eigenvalues --- 0.00850 0.01120 0.01276 0.01516 0.01542 Eigenvalues --- 0.01644 0.01690 0.01728 0.01828 0.01860 Eigenvalues --- 0.02054 0.02123 0.02277 0.02331 0.02340 Eigenvalues --- 0.02430 0.02579 0.02621 0.02686 0.02744 Eigenvalues --- 0.02777 0.02836 0.03102 0.03332 0.03554 Eigenvalues --- 0.03733 0.04258 0.04338 0.04770 0.05490 Eigenvalues --- 0.05735 0.05825 0.06349 0.06589 0.07301 Eigenvalues --- 0.07433 0.08008 0.08148 0.09912 0.10355 Eigenvalues --- 0.10857 0.11030 0.11418 0.11480 0.11837 Eigenvalues --- 0.11842 0.11964 0.12056 0.12097 0.12857 Eigenvalues --- 0.13712 0.14632 0.15396 0.15479 0.16322 Eigenvalues --- 0.17058 0.17588 0.17674 0.18023 0.18995 Eigenvalues --- 0.19341 0.19605 0.20141 0.20963 0.21806 Eigenvalues --- 0.21911 0.22832 0.23886 0.24738 0.26074 Eigenvalues --- 0.27093 0.27926 0.28478 0.29002 0.29808 Eigenvalues --- 0.31282 0.31817 0.32253 0.34824 0.34960 Eigenvalues --- 0.35111 0.35574 0.35953 0.36624 0.36862 Eigenvalues --- 0.36889 0.36925 0.37162 0.37334 0.37419 Eigenvalues --- 0.37471 0.37839 0.38051 0.38472 0.38609 Eigenvalues --- 0.38917 0.39775 0.40847 0.42025 0.43382 Eigenvalues --- 0.43433 0.43550 0.44825 0.46207 0.46513 Eigenvalues --- 0.47510 0.47665 0.48143 0.48583 0.51493 Eigenvalues --- 0.52435 0.52613 0.52859 0.53490 0.53557 Eigenvalues --- 0.57957 0.62587 1.26042 Angle between quadratic step and forces= 82.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 -0.00000 0.00000 0.00000 0.00000 3.35910 R2 3.18383 0.00000 0.00000 0.00000 0.00000 3.18383 R3 2.55126 -0.00000 0.00000 -0.00000 -0.00000 2.55126 R4 2.59843 -0.00000 0.00000 -0.00000 -0.00000 2.59843 R5 1.82749 -0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66622 -0.00000 0.00000 -0.00000 -0.00000 2.66622 R7 2.56892 0.00000 0.00000 0.00000 0.00000 2.56892 R8 2.49534 0.00000 0.00000 0.00000 0.00000 2.49534 R9 2.55399 0.00000 0.00000 0.00000 0.00000 2.55399 R10 2.49494 0.00000 0.00000 0.00000 0.00000 2.49494 R11 2.54412 -0.00000 0.00000 -0.00000 -0.00000 2.54412 R12 2.71895 0.00000 0.00000 0.00000 0.00000 2.71895 R13 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R14 2.52765 0.00000 0.00000 -0.00000 -0.00000 2.52765 R15 2.19760 0.00000 0.00000 0.00000 0.00000 2.19760 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92864 0.00000 0.00000 0.00000 0.00000 2.92864 R19 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.94967 0.00000 0.00000 0.00000 0.00000 2.94967 R22 2.78960 -0.00000 0.00000 -0.00000 -0.00000 2.78960 R23 2.64013 0.00000 0.00000 0.00000 0.00000 2.64013 R24 2.63681 -0.00000 0.00000 -0.00000 -0.00000 2.63681 R25 2.62403 -0.00000 0.00000 0.00000 0.00000 2.62403 R26 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R27 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R28 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R29 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R30 2.58780 -0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.61059 -0.00000 0.00000 -0.00000 -0.00000 2.61059 R32 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R33 2.65565 0.00000 0.00000 -0.00000 -0.00000 2.65565 R34 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 R35 2.77652 -0.00000 0.00000 -0.00000 -0.00000 2.77652 R36 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.62062 -0.00000 0.00000 0.00000 0.00000 2.62062 R39 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R40 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R41 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R42 2.65059 -0.00000 0.00000 -0.00000 -0.00000 2.65059 R43 2.70195 -0.00000 0.00000 -0.00000 -0.00000 2.70195 R44 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R45 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 A1 1.55089 0.00000 0.00000 -0.00000 -0.00000 1.55089 A2 1.90252 -0.00000 0.00000 -0.00000 -0.00000 1.90252 A3 1.78720 -0.00000 0.00000 -0.00000 -0.00000 1.78720 A4 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A5 1.91690 0.00000 0.00000 -0.00000 -0.00000 1.91690 A6 2.11021 -0.00000 0.00000 -0.00000 -0.00000 2.11021 A7 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A8 1.95560 0.00000 0.00000 -0.00000 -0.00000 1.95560 A9 2.01102 -0.00000 0.00000 -0.00000 -0.00000 2.01102 A10 2.15093 -0.00000 0.00000 -0.00000 -0.00000 2.15093 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 2.21974 -0.00000 0.00000 -0.00000 -0.00000 2.21974 A14 2.13858 -0.00000 0.00000 -0.00000 -0.00000 2.13858 A15 1.92966 -0.00000 0.00000 0.00000 0.00000 1.92966 A16 1.88093 0.00000 0.00000 -0.00000 -0.00000 1.88093 A17 1.91707 0.00000 0.00000 0.00000 0.00000 1.91707 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A20 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A21 1.82810 0.00000 0.00000 0.00000 0.00000 1.82810 A22 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A23 1.95970 -0.00000 0.00000 -0.00000 -0.00000 1.95970 A24 1.90620 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A25 1.94059 0.00000 0.00000 -0.00000 -0.00000 1.94059 A26 1.87414 0.00000 0.00000 0.00000 0.00000 1.87414 A27 2.08507 0.00000 0.00000 -0.00000 -0.00000 2.08507 A28 2.12691 -0.00000 0.00000 -0.00000 -0.00000 2.12691 A29 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 A30 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A31 2.13373 0.00000 0.00000 -0.00000 -0.00000 2.13373 A32 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A33 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 A34 2.09067 0.00000 0.00000 0.00000 0.00000 2.09067 A35 2.12600 -0.00000 0.00000 -0.00000 -0.00000 2.12599 A36 2.07572 -0.00000 0.00000 -0.00000 -0.00000 2.07572 A37 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 A38 2.14365 0.00000 0.00000 0.00000 0.00000 2.14365 A39 2.08031 0.00000 0.00000 0.00000 0.00000 2.08031 A40 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 A41 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A42 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A43 2.22139 -0.00000 0.00000 -0.00000 -0.00000 2.22139 A44 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 A45 2.01428 0.00000 0.00000 0.00000 0.00000 2.01428 A46 1.96816 0.00000 0.00000 0.00000 0.00000 1.96816 A47 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A48 2.11853 0.00000 0.00000 -0.00000 -0.00000 2.11853 A49 1.95156 0.00000 0.00000 -0.00000 -0.00000 1.95156 A50 2.10138 -0.00000 0.00000 0.00000 0.00000 2.10138 A51 2.23016 -0.00000 0.00000 -0.00000 -0.00000 2.23016 A52 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A53 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A54 2.18591 0.00000 0.00000 -0.00000 -0.00000 2.18591 A55 2.12133 0.00000 0.00000 -0.00000 -0.00000 2.12133 A56 2.07895 0.00000 0.00000 0.00000 0.00000 2.07895 A57 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A58 2.10383 -0.00000 0.00000 -0.00000 -0.00000 2.10383 A59 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A60 2.07098 0.00000 0.00000 0.00000 0.00000 2.07098 A61 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A62 2.10140 -0.00000 0.00000 -0.00000 -0.00000 2.10140 A63 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A64 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A65 2.09086 -0.00000 0.00000 -0.00000 -0.00000 2.09086 A66 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A67 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A68 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A69 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A70 2.10489 -0.00000 0.00000 -0.00000 -0.00000 2.10489 A71 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A72 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A73 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 A74 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D1 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D2 3.07608 -0.00000 0.00000 -0.00000 -0.00000 3.07608 D3 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D4 3.12984 0.00000 0.00000 -0.00000 -0.00000 3.12984 D5 -2.88171 0.00000 0.00000 -0.00000 -0.00000 -2.88171 D6 -0.81737 -0.00000 0.00000 -0.00000 -0.00000 -0.81737 D7 1.29350 -0.00000 0.00000 -0.00000 -0.00000 1.29350 D8 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D9 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D10 -0.01085 -0.00000 0.00000 -0.00000 -0.00000 -0.01085 D11 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D12 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D13 -3.02998 0.00000 0.00000 0.00000 0.00000 -3.02998 D14 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D15 -3.12741 -0.00000 0.00000 -0.00000 -0.00000 -3.12741 D16 0.01499 0.00000 0.00000 0.00000 0.00000 0.01499 D17 -3.12627 0.00000 0.00000 0.00000 0.00000 -3.12627 D18 3.02067 -0.00000 0.00000 -0.00000 -0.00000 3.02067 D19 -0.12059 0.00000 0.00000 0.00000 0.00000 -0.12059 D20 1.75406 0.00000 0.00000 0.00000 0.00000 1.75406 D21 -0.35585 0.00000 0.00000 0.00000 0.00000 -0.35585 D22 -2.44453 0.00000 0.00000 0.00000 0.00000 -2.44453 D23 -1.23842 0.00000 0.00000 0.00000 0.00000 -1.23842 D24 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 D25 0.84617 0.00000 0.00000 0.00000 0.00000 0.84617 D26 0.01271 0.00000 0.00000 0.00000 0.00000 0.01271 D27 -3.07418 0.00000 0.00000 0.00000 0.00000 -3.07418 D28 -0.01198 0.00000 0.00000 -0.00000 -0.00000 -0.01198 D29 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 1.20731 0.00000 0.00000 0.00000 0.00000 1.20731 D31 -0.89022 -0.00000 0.00000 0.00000 0.00000 -0.89022 D32 -2.95529 0.00000 0.00000 0.00000 0.00000 -2.95529 D33 -2.99478 -0.00000 0.00000 0.00000 0.00000 -2.99478 D34 1.19087 -0.00000 0.00000 0.00000 0.00000 1.19088 D35 -0.87419 0.00000 0.00000 0.00000 0.00000 -0.87419 D36 -0.89364 -0.00000 0.00000 0.00000 0.00000 -0.89364 D37 -2.99117 -0.00000 0.00000 0.00000 0.00000 -2.99117 D38 1.22694 0.00000 0.00000 0.00000 0.00000 1.22694 D39 -0.08469 0.00000 0.00000 -0.00000 -0.00000 -0.08469 D40 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D41 1.93269 0.00000 0.00000 -0.00000 -0.00000 1.93269 D42 -1.10299 0.00000 0.00000 -0.00000 -0.00000 -1.10299 D43 -2.24432 -0.00000 0.00000 -0.00000 -0.00000 -2.24432 D44 1.00319 0.00000 0.00000 -0.00000 -0.00000 1.00319 D45 0.14223 0.00000 0.00000 0.00000 0.00000 0.14223 D46 -3.00667 0.00000 0.00000 0.00000 0.00000 -3.00667 D47 -1.89958 -0.00000 0.00000 0.00000 0.00000 -1.89958 D48 1.23470 -0.00000 0.00000 0.00000 0.00000 1.23470 D49 2.29931 0.00000 0.00000 0.00000 0.00000 2.29931 D50 -0.84959 0.00000 0.00000 0.00000 0.00000 -0.84959 D51 -3.06556 0.00000 0.00000 0.00000 0.00000 -3.06556 D52 0.01262 0.00000 0.00000 0.00000 0.00000 0.01262 D53 -0.02621 -0.00000 0.00000 -0.00000 -0.00000 -0.02621 D54 3.05197 -0.00000 0.00000 0.00000 0.00000 3.05197 D55 0.01887 0.00000 0.00000 -0.00000 -0.00000 0.01887 D56 3.10925 -0.00000 0.00000 -0.00000 -0.00000 3.10925 D57 -3.01790 0.00000 0.00000 -0.00000 -0.00000 -3.01790 D58 0.07248 -0.00000 0.00000 -0.00000 -0.00000 0.07248 D59 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D60 -0.04946 0.00000 0.00000 0.00000 0.00000 -0.04946 D61 0.05612 0.00000 0.00000 -0.00000 -0.00000 0.05612 D62 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D63 -3.10511 -0.00000 0.00000 -0.00000 -0.00000 -3.10511 D64 0.08060 0.00000 0.00000 -0.00000 -0.00000 0.08060 D65 0.08144 -0.00000 0.00000 -0.00000 -0.00000 0.08144 D66 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D67 -0.03568 -0.00000 0.00000 0.00000 0.00000 -0.03568 D68 3.05964 -0.00000 0.00000 0.00000 0.00000 3.05964 D69 3.04825 -0.00000 0.00000 0.00000 0.00000 3.04825 D70 -0.04094 0.00000 0.00000 0.00000 0.00000 -0.04094 D71 0.06380 0.00000 0.00000 0.00000 0.00000 0.06380 D72 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D73 -3.07060 0.00000 0.00000 0.00000 0.00000 -3.07060 D74 0.00881 0.00000 0.00000 -0.00000 -0.00000 0.00881 D75 0.00581 -0.00000 0.00000 0.00000 0.00000 0.00581 D76 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D77 -3.12163 -0.00000 0.00000 0.00000 0.00000 -3.12163 D78 0.00744 -0.00000 0.00000 0.00000 0.00000 0.00744 D79 -3.01049 0.00000 0.00000 0.00002 0.00002 -3.01047 D80 0.12855 0.00000 0.00000 0.00002 0.00002 0.12857 D81 0.14430 0.00000 0.00000 0.00002 0.00002 0.14432 D82 -2.99985 0.00000 0.00000 0.00002 0.00002 -2.99982 D83 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D84 0.01184 0.00000 0.00000 0.00000 0.00000 0.01184 D85 0.00375 -0.00000 0.00000 0.00000 0.00000 0.00375 D86 -3.12720 0.00000 0.00000 0.00000 0.00000 -3.12720 D87 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D88 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D89 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D90 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D91 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D92 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D93 3.12967 0.00000 0.00000 -0.00000 -0.00000 3.12966 D94 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D97 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D98 -0.00293 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D100 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D101 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D102 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D103 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D104 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D105 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D106 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.653807D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7776 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6848 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3501 -DE/DX = 0.0 ! ! R4 R(3,20) 1.375 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4109 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3205 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3463 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4388 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3425 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3376 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5498 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0877 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0925 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5609 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4762 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3886 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.398 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3845 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0905 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3694 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3815 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4053 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4693 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4026 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3857 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8595 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0065 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3988 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2556 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8302 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.906 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.8114 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0475 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2227 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2391 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.536 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2864 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.182 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5316 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5613 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7693 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8402 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5212 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2804 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8686 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7426 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0439 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2823 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2169 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.1878 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.3804 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4657 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8631 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.4011 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7672 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2536 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.8816 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3546 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7864 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8105 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9302 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1966 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.822 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.193 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.4312 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8254 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.6787 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2765 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3128 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4095 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7673 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7667 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3828 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8164 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7787 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5047 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2478 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2436 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5433 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.115 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3415 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5403 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7987 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6582 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6191 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4016 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.979 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3283 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7975 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8741 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5693 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9544 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4762 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6011 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1262 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2726 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0094 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9964 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4558 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2463 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0701 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3267 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1097 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8321 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.1122 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1964 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6685 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6217 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3581 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6735 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6052 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2946 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1874 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8589 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.122 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.0716 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9093 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5003 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3884 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.061 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9564 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1548 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4822 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.728 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1377 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6862 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9925 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.174 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0059 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.3256 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.588 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.2321 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.0876 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2016 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3815 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.2987 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8524 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.7843 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7352 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1967 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.5898 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.4783 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.1493 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.2696 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.8378 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.7433 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 131.7409 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.678 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6438 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.723 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5019 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.8648 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.0814 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1471 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.9127 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.153 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7065 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.8337 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2154 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3248 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.91 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.6179 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6659 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.8063 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0443 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.3045 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.652 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3459 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6553 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.9071 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9327 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.505 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3327 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6148 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.856 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4261 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.4873 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.3665 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.2689 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -171.8773 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9315 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6783 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.215 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.1752 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9428 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0434 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2002 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9004 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0865 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.879 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3166 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4759 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0592 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9616 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7342 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1682 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0739 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9954 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9762 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1023 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0569 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9552 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8642 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0341 -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 0.526528D+01 0.133830D+02 0.446409D+02 x 0.178485D+00 0.453663D+00 0.151326D+01 y -0.418022D+01 -0.106251D+02 -0.354414D+02 z 0.319641D+01 0.812446D+01 0.271003D+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 0.641096D+03 0.950006D+02 0.105702D+03 aniso 0.101411D+04 0.150275D+03 0.167204D+03 xx 0.213359D+03 0.316166D+02 0.351782D+02 yx -0.592554D+02 -0.878074D+01 -0.976989D+01 yy 0.523098D+03 0.775151D+02 0.862472D+02 zx 0.115163D+02 0.170654D+01 0.189879D+01 zy -0.302996D+03 -0.448994D+02 -0.499573D+02 zz 0.118683D+04 0.175870D+03 0.195682D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.79170004 17.84176674 1.03804474 9 0.02109548 10.36063898 -9.67793744 9 5.57916741 19.02486559 -9.45111484 8 4.90605634 14.48622778 -2.87116319 1 3.11370703 14.15512721 -2.73855723 7 9.27373117 9.62992082 -7.17329727 7 9.20055579 13.48290275 -9.02688594 7 8.83155363 13.68741970 -6.50797872 7 3.18349928 22.09132795 -1.38824865 7 -0.80987307 34.50656303 4.62029415 6 9.46169720 11.01971260 -9.32562432 6 8.86032004 11.37794813 -5.44118036 6 8.19786852 16.07832197 -5.37894457 6 5.32296942 16.23260153 -4.84222666 6 3.83879591 15.51605543 -7.28852000 6 2.48393106 13.25152058 -7.36912850 6 1.31664114 12.55755842 -9.61443471 6 1.37035545 14.11170548 -11.75017547 6 2.77679434 16.31667898 -11.67589597 6 4.00935506 16.95462769 -9.49174675 6 4.56651161 18.82352640 -4.13742905 6 3.83293015 19.67029622 -1.77946441 6 2.91668305 20.44921826 2.64189183 6 2.68629976 22.55893858 1.04549986 6 1.94012562 25.10754862 1.85599321 6 1.69226188 25.72976303 4.41934535 6 0.98296976 28.14736139 5.14028282 6 0.51436521 29.98160302 3.28736020 6 0.76208750 29.38176873 0.71744795 6 1.47131549 26.95999174 0.01831422 6 -0.21584135 32.47694164 4.02262556 1 9.81586955 10.19734163 -11.16279444 1 8.57553671 11.08940586 -3.44169135 1 2.40412926 11.96851249 -5.77525248 1 0.23219472 13.56711276 -13.37960550 1 4.59137767 20.24512144 -5.61397644 1 2.58101848 20.36054301 4.65741187 1 2.06825578 24.33923641 5.87821396 1 0.79605317 28.62521160 7.12508542 1 0.39642003 30.81035330 -0.70715862 1 1.66802650 26.47229443 -1.96268881 1 8.76747400 17.55946444 -6.68520237 1 9.20336664 16.29644843 -3.58915254 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.526528D+01 0.133830D+02 0.446409D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.526528D+01 0.133830D+02 0.446409D+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 0.641096D+03 0.950006D+02 0.105702D+03 aniso 0.101411D+04 0.150275D+03 0.167204D+03 xx 0.212145D+03 0.314367D+02 0.349781D+02 yx -0.477076D+02 -0.706953D+01 -0.786591D+01 yy 0.648057D+03 0.960321D+02 0.106850D+03 zx 0.185641D+02 0.275092D+01 0.306081D+01 zy 0.398902D+03 0.591112D+02 0.657700D+02 zz 0.106309D+04 0.157533D+03 0.175279D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\02-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1817781557,5.335897434 6,7.7612401698\F,-0.070636171,7.3984055758,1.2433625878\F,2.9493155613 ,10.1390210496,4.8565915633\O,2.6711876855,5.9088975323,5.075672014\H, 1.7228400284,5.7308117493,5.011319402\N,4.8606002622,6.1931179356,1.57 50063272\N,4.8227994814,8.2104352946,2.5995919202\N,4.6746688776,7.214 6857656,3.501331115\N,1.8542976466,7.7166323399,8.7780554059\N,-0.0395 881537,9.1499829078,15.9958896583\C,4.9337035057,7.5460271372,1.464088 3844\C,4.6885509054,6.0239613281,2.873254795\C,4.3810176711,7.50371407 89,4.8798793566\C,2.871769391,7.3023687444,5.1686872046\C,2.0367079098 ,8.0865060381,4.1084013503\C,1.298743042,7.3800281586,3.1554204878\C,0 .6350547364,8.0897973761,2.1635053474\C,0.638919843,9.4874097347,2.129 373864\C,1.4035156566,10.177847058,3.0543731313\C,2.100125644,9.476334 4088,4.0019380976\C,2.5073586095,7.8328745612,6.4971867459\C,2.1692434 01,7.1080765847,7.6235901611\C,1.7709472909,5.4929541865,9.3876287188\ C,1.6391803198,6.8401423133,9.7652694993\C,1.2817285464,7.3127241463,1 1.1097617008\C,1.2021546326,6.4337187156,12.1990912357\C,0.8614385439, 6.9021151421,13.4591106965\C,0.5966574749,8.2663657639,13.6428787898\C ,0.6762372418,9.1553240738,12.5608468239\C,1.0172735109,8.6764228037,1 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T. A. EDISON. Job cpu time: 0 days 2 hours 38 minutes 16.9 seconds. Elapsed time: 0 days 0 hours 40 minutes 6.9 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 2 23:41:31 2023.