Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_dmso.com Output=isavuconazole_2113413_B3LYP_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-63273.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= 63275. 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 28-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=dmso) ---------------------------------------------------------------------- 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=21,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 2.18271 5.32061 7.73137 F -0.32145 7.43413 1.37052 F 2.90968 10.19584 4.81127 O 2.67834 5.92771 5.02149 H 1.72133 5.75741 5.01003 N 5.21819 6.06486 1.62407 N 4.96745 8.13937 2.52021 N 4.75823 7.17758 3.46474 N 1.86734 7.70444 8.76489 N -0.07253 9.18319 15.99205 C 5.23766 7.41798 1.44442 C 4.90971 5.95287 2.90272 C 4.39672 7.53885 4.81795 C 2.88394 7.33325 5.12588 C 1.9923 8.12014 4.08966 C 1.19483 7.42095 3.17321 C 0.44637 8.12651 2.23665 C 0.41329 9.52804 2.22717 C 1.23689 10.17444 3.11729 C 2.02856 9.51669 4.01397 C 2.52966 7.84055 6.47331 C 2.18808 7.11252 7.60481 C 1.74549 5.47747 9.37765 C 1.6292 6.81768 9.75509 C 1.26651 7.30358 11.10114 C 1.08232 6.42474 12.18177 C 0.73818 6.90346 13.43915 C 0.57113 8.28358 13.64284 C 0.75583 9.17064 12.56876 C 1.09968 8.68266 11.31502 C 0.21598 8.78109 14.93916 H 5.46395 7.88342 0.49469 H 4.78301 5.03512 3.45869 H 1.19299 6.33905 3.12279 H -0.29667 10.04068 1.58081 H 2.52401 8.91636 6.60601 H 1.58808 4.59902 9.98771 H 1.21258 5.35518 12.05028 H 0.59902 6.21736 14.26806 H 0.62774 10.23671 12.72537 H 1.24363 9.36209 10.48285 H 4.66046 8.58585 4.95421 H 4.96461 6.92234 5.52129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7964 estimate D2E/DX2 ! ! R2 R(1,23) 1.7106 estimate D2E/DX2 ! ! R3 R(2,17) 1.3487 estimate D2E/DX2 ! ! R4 R(3,20) 1.3687 estimate D2E/DX2 ! ! R5 R(4,5) 0.9721 estimate D2E/DX2 ! ! R6 R(4,14) 1.4243 estimate D2E/DX2 ! ! R7 R(6,11) 1.3651 estimate D2E/DX2 ! ! R8 R(6,12) 1.3201 estimate D2E/DX2 ! ! R9 R(7,8) 1.3642 estimate D2E/DX2 ! ! R10 R(7,11) 1.3232 estimate D2E/DX2 ! ! R11 R(8,12) 1.356 estimate D2E/DX2 ! ! R12 R(8,13) 1.4465 estimate D2E/DX2 ! ! R13 R(9,22) 1.3413 estimate D2E/DX2 ! ! R14 R(9,24) 1.3504 estimate D2E/DX2 ! ! R15 R(10,31) 1.1634 estimate D2E/DX2 ! ! R16 R(11,32) 1.0816 estimate D2E/DX2 ! ! R17 R(12,33) 1.0805 estimate D2E/DX2 ! ! R18 R(13,14) 1.5574 estimate D2E/DX2 ! ! R19 R(13,42) 1.0883 estimate D2E/DX2 ! ! R20 R(13,43) 1.0942 estimate D2E/DX2 ! ! R21 R(14,15) 1.5773 estimate D2E/DX2 ! ! R22 R(14,21) 1.4827 estimate D2E/DX2 ! ! R23 R(15,16) 1.4017 estimate D2E/DX2 ! ! R24 R(15,20) 1.3991 estimate D2E/DX2 ! ! R25 R(16,17) 1.3911 estimate D2E/DX2 ! ! R26 R(16,34) 1.0831 estimate D2E/DX2 ! ! R27 R(17,18) 1.402 estimate D2E/DX2 ! ! R28 R(18,19) 1.3742 estimate D2E/DX2 ! ! R29 R(18,35) 1.0884 estimate D2E/DX2 ! ! R30 R(19,20) 1.3651 estimate D2E/DX2 ! ! R31 R(21,22) 1.3882 estimate D2E/DX2 ! ! R32 R(21,36) 1.084 estimate D2E/DX2 ! ! R33 R(23,24) 1.3972 estimate D2E/DX2 ! ! R34 R(23,37) 1.081 estimate D2E/DX2 ! ! R35 R(24,25) 1.4763 estimate D2E/DX2 ! ! R36 R(25,26) 1.405 estimate D2E/DX2 ! ! R37 R(25,30) 1.4055 estimate D2E/DX2 ! ! R38 R(26,27) 1.3887 estimate D2E/DX2 ! ! R39 R(26,38) 1.0855 estimate D2E/DX2 ! ! R40 R(27,28) 1.405 estimate D2E/DX2 ! ! R41 R(27,39) 1.085 estimate D2E/DX2 ! ! R42 R(28,29) 1.4052 estimate D2E/DX2 ! ! R43 R(28,31) 1.4332 estimate D2E/DX2 ! ! R44 R(29,30) 1.3886 estimate D2E/DX2 ! ! R45 R(29,40) 1.0851 estimate D2E/DX2 ! ! R46 R(30,41) 1.0839 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.6875 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.4122 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.4088 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1143 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.4315 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6617 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.8833 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.7425 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4996 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0303 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4688 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5448 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7169 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7379 estimate D2E/DX2 ! ! A15 A(8,13,14) 113.2499 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.2684 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.3241 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.7335 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.6167 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6218 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.8323 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2566 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.6997 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.6915 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.506 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.9328 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1518 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.2562 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.5088 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.558 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9838 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.3195 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.5727 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6977 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.6202 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8539 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3579 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6452 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.1206 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.7169 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.1249 estimate D2E/DX2 ! ! A42 A(15,20,19) 120.0983 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.3229 estimate D2E/DX2 ! ! A44 A(14,21,36) 116.8757 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.7993 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.2447 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.5429 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.1666 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.668 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.3863 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.9442 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6528 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7208 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6237 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8437 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.3959 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7603 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8801 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4933 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.6257 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9549 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.3658 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6792 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.5799 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1031 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.317 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.0546 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6276 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.3178 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.77 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.8461 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.3839 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9086 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9866 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.228 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.343 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.1862 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.403 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -167.7118 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.028 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3882 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1804 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7552 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.2994 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.4805 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.1992 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.603 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0108 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5712 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.332 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.4583 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 178.5425 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -1.2477 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 102.9886 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -18.2357 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -137.0299 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -75.0496 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 163.7261 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 44.932 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.5962 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -177.069 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.7605 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.8132 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 64.6695 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -55.3915 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -174.3027 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -175.5053 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 64.4337 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -54.4775 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -56.2816 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -176.3426 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 64.7462 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.4728 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 179.8937 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.666 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.9675 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.691 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.6755 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.5626 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.8701 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -109.3695 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 71.1978 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 129.5027 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.9301 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.9419 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.2959 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.2168 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.4292 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.4353 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.3456 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -173.2521 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 3.967 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.53 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.3457 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.6648 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1509 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.8411 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 5.3457 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.0167 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.7965 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.2152 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.401 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.8982 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.2528 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 3.7081 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.948 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.8493 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.4947 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.5758 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.9629 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.9749 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.4122 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -176.3871 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 3.5873 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 4.2544 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -175.7713 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.8486 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.5141 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.1769 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.4604 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.8574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1115 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.1674 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.8636 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.061 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9358 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.5829 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.2918 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0668 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9996 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.8088 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1248 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.076 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9546 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9905 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0211 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0425 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.989 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.9267 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0418 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 2.182707 5.320613 7.731371 2 9 0 -0.321450 7.434127 1.370515 3 9 0 2.909675 10.195835 4.811267 4 8 0 2.678337 5.927714 5.021489 5 1 0 1.721328 5.757411 5.010029 6 7 0 5.218187 6.064862 1.624069 7 7 0 4.967447 8.139375 2.520211 8 7 0 4.758226 7.177579 3.464735 9 7 0 1.867341 7.704435 8.764889 10 7 0 -0.072527 9.183188 15.992047 11 6 0 5.237662 7.417978 1.444424 12 6 0 4.909713 5.952874 2.902724 13 6 0 4.396724 7.538848 4.817949 14 6 0 2.883940 7.333250 5.125879 15 6 0 1.992296 8.120138 4.089663 16 6 0 1.194830 7.420954 3.173208 17 6 0 0.446368 8.126508 2.236646 18 6 0 0.413290 9.528041 2.227168 19 6 0 1.236889 10.174443 3.117290 20 6 0 2.028559 9.516687 4.013971 21 6 0 2.529661 7.840550 6.473314 22 6 0 2.188079 7.112518 7.604814 23 6 0 1.745489 5.477474 9.377646 24 6 0 1.629197 6.817684 9.755088 25 6 0 1.266507 7.303576 11.101140 26 6 0 1.082319 6.424739 12.181773 27 6 0 0.738179 6.903458 13.439154 28 6 0 0.571128 8.283579 13.642838 29 6 0 0.755829 9.170643 12.568760 30 6 0 1.099680 8.682662 11.315015 31 6 0 0.215982 8.781089 14.939157 32 1 0 5.463951 7.883420 0.494689 33 1 0 4.783012 5.035117 3.458690 34 1 0 1.192990 6.339046 3.122791 35 1 0 -0.296669 10.040679 1.580807 36 1 0 2.524014 8.916360 6.606010 37 1 0 1.588079 4.599019 9.987709 38 1 0 1.212581 5.355183 12.050281 39 1 0 0.599016 6.217363 14.268059 40 1 0 0.627740 10.236706 12.725369 41 1 0 1.243626 9.362086 10.482851 42 1 0 4.660460 8.585848 4.954208 43 1 0 4.964608 6.922340 5.521290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155294 0.000000 3 F 5.729160 5.468635 0.000000 4 O 2.820936 4.959598 4.279552 0.000000 5 H 2.794524 4.497820 4.599052 0.972111 0.000000 6 N 6.860553 5.711983 5.705471 4.244068 4.877220 7 N 6.546479 5.458169 3.703025 4.048192 4.733945 8 N 5.318440 5.500426 3.786840 2.882982 3.691553 9 N 2.617293 7.716258 4.787970 4.222262 4.232162 10 N 9.393846 14.727877 11.615887 11.769389 11.642963 11 C 7.297766 5.559627 4.946882 4.643967 5.275948 12 C 5.581411 5.648614 5.064129 3.077148 3.826845 13 C 4.279073 5.844393 3.044822 2.364326 3.219962 14 C 3.366159 4.938366 2.879937 1.424325 1.961723 15 C 4.597351 3.635629 2.381347 2.479047 2.550093 16 C 5.115094 2.355627 3.650191 2.801196 2.533473 17 C 6.409362 1.348747 4.120518 4.191865 3.863910 18 C 7.150492 2.378691 3.654512 5.089305 4.865483 19 C 6.763430 3.604022 2.380804 4.872212 4.829836 20 C 5.608018 4.104566 1.368681 3.783917 3.901112 21 C 2.837810 5.859400 2.907607 2.406001 2.670969 22 C 1.796377 6.728124 4.222730 2.884039 2.964301 23 C 1.710551 8.497934 6.668589 4.477614 4.376646 24 C 2.577407 8.630532 6.123144 4.929473 4.862947 25 C 4.015832 9.860209 7.115312 6.391277 6.300724 26 C 4.715509 10.948641 8.478488 7.352821 7.231015 27 C 6.096790 12.126684 9.486600 8.693295 8.563303 28 C 6.806012 12.334025 9.333926 9.182488 9.068069 29 C 6.345002 11.383177 8.115958 8.436464 8.349656 30 C 5.031782 10.122822 6.918418 7.049139 6.978280 31 C 8.233777 13.645922 10.575048 10.609669 10.487911 32 H 8.348899 5.868543 5.523082 5.663599 6.238224 33 H 5.009880 6.014254 5.654367 2.769247 3.507459 34 H 4.822422 2.561875 4.546733 2.445507 2.044287 35 H 8.139764 2.615139 4.554183 6.132327 5.846218 36 H 3.783163 6.140365 2.237609 3.386226 3.629107 37 H 2.442405 9.270392 7.737346 5.255229 5.112429 38 H 4.426660 10.987842 8.872168 7.202788 7.070061 39 H 6.785317 12.987471 10.516573 9.481905 9.337144 40 H 7.178155 11.734058 8.236620 9.062126 8.988130 41 H 4.978556 9.444636 5.969734 6.609068 6.570667 42 H 4.951127 6.244097 2.382801 3.316476 4.079420 43 H 3.897302 6.740420 3.929714 2.542856 3.483865 6 7 8 9 10 6 N 0.000000 7 N 2.273663 0.000000 8 N 2.199490 1.364167 0.000000 9 N 8.056530 6.985401 6.060233 0.000000 10 N 15.625441 14.421555 13.575426 7.627687 0.000000 11 C 1.365128 1.323158 2.090289 8.064138 15.586770 12 C 1.320097 2.220459 1.355989 6.832933 14.373170 13 C 3.612244 2.442531 1.446509 4.690792 12.146544 14 C 4.395474 3.432251 2.509299 3.796531 11.412124 15 C 4.550790 3.363789 2.988197 4.695334 12.126843 16 C 4.519537 3.895532 3.583575 5.639107 13.001319 17 C 5.234108 4.529981 4.582662 6.694421 13.805683 18 C 5.953518 4.770180 5.092614 6.941297 13.777766 19 C 5.913468 4.291278 4.636995 6.196272 12.979080 20 C 5.272614 3.572866 3.636505 5.087383 12.165529 21 C 5.822063 4.653936 3.802312 2.389249 9.958933 22 C 6.785901 5.884939 4.873412 1.341273 8.929932 23 C 8.516021 8.030638 6.850508 2.312936 7.796653 24 C 8.919701 8.076771 7.034834 1.350383 6.884122 25 C 10.342391 9.382316 8.397777 2.445354 5.408043 26 C 11.344604 10.553671 9.490301 3.732155 4.843645 27 C 12.663726 11.774443 10.757553 4.874969 3.517339 28 C 13.075499 11.960821 11.061139 5.080351 2.596608 29 C 12.220670 10.944157 10.142719 4.225477 3.522105 30 C 10.850318 9.623064 8.790741 2.837142 4.847600 31 C 14.480729 13.312342 12.444500 6.481339 1.163400 32 H 2.154774 2.101135 3.133278 9.020191 16.507880 33 H 2.148392 3.248258 2.142614 6.616808 14.066549 34 H 4.303900 4.225022 3.678447 5.843997 13.240409 35 H 6.798723 5.675240 6.107249 7.858245 14.438468 36 H 6.341084 4.823673 4.228791 2.561394 9.742223 37 H 9.234547 8.928481 7.697272 3.349162 7.734617 38 H 11.191712 10.614753 9.465956 4.091637 5.642929 39 H 13.462187 12.680270 11.616060 5.839941 3.495600 40 H 12.716735 11.286147 10.591436 4.861523 3.503064 41 H 10.254113 8.874993 8.147296 2.467432 5.667054 42 H 4.213817 2.493576 2.052148 4.806214 12.024636 43 H 3.998488 3.238465 2.082585 4.552545 11.837268 11 12 13 14 15 11 C 0.000000 12 C 2.093017 0.000000 13 C 3.478859 2.539007 0.000000 14 C 4.370389 3.309322 1.557436 0.000000 15 C 4.245317 3.823242 2.578677 1.577329 0.000000 16 C 4.396953 4.003595 3.601555 2.583352 1.401678 17 C 4.907762 5.008971 4.755395 3.862471 2.413215 18 C 5.323497 5.784117 5.151386 4.395878 2.818570 19 C 5.138362 5.599761 4.452321 3.849621 2.395061 20 C 4.615787 4.715579 3.188484 2.595267 1.399069 21 C 5.727266 4.687972 2.513400 1.482716 2.459415 22 C 6.880673 5.555332 3.581408 2.584195 3.661955 23 C 8.882389 7.222391 5.662963 4.776766 5.916701 24 C 9.080116 7.646213 5.705666 4.823874 5.824540 25 C 10.441998 9.072561 7.023681 6.190373 7.096080 26 C 11.556127 10.048500 8.151836 7.338724 8.317733 27 C 12.821218 11.371968 9.386898 8.596485 9.511367 28 C 13.089198 11.815479 9.647200 8.876419 9.659689 29 C 12.120623 11.001865 8.717450 7.956214 8.632931 30 C 10.777332 9.629888 7.375003 6.581026 7.301980 31 C 14.463166 13.225189 11.020917 10.272033 11.013794 32 H 1.081591 3.135733 4.466350 5.329828 5.003225 33 H 3.153094 1.080476 2.874973 3.415759 4.207562 34 H 4.510031 3.743206 3.817983 2.803590 2.178536 35 H 6.125845 6.750113 6.226250 5.478502 3.901563 36 H 6.020881 5.309250 2.932873 2.196946 2.692340 37 H 9.708435 7.941233 6.577043 5.726488 6.881033 38 H 11.529987 9.884524 8.198401 7.392803 8.463118 39 H 13.689563 12.158244 10.270029 9.489233 10.448039 40 H 12.508250 11.539968 9.165750 8.442319 8.995404 41 H 10.071000 9.084121 6.734786 5.958519 6.555593 42 H 3.743750 3.347128 1.088270 2.180481 2.843136 43 H 4.115951 2.792806 1.094195 2.157400 3.509831 16 17 18 19 20 16 C 0.000000 17 C 1.391097 0.000000 18 C 2.438363 1.401955 0.000000 19 C 2.754378 2.365268 1.374215 0.000000 20 C 2.407090 2.755868 2.408711 1.365072 0.000000 21 C 3.584485 4.729824 5.035515 4.287332 3.018096 22 C 4.552011 5.734018 6.156598 5.515253 4.324307 23 C 6.524982 7.726511 8.325334 7.842974 6.720445 24 C 6.623727 7.722634 8.092839 7.448631 6.356456 25 C 7.929125 8.940308 9.188232 8.484375 7.463682 26 C 9.064179 10.109698 10.448552 9.810659 8.784560 27 C 10.289119 11.272852 11.519662 10.839231 9.865502 28 C 10.523606 11.407956 11.484386 10.714745 9.816300 29 C 9.567159 10.389349 10.353434 9.516791 8.655865 30 C 8.239538 9.118822 9.152855 8.333483 7.407001 31 C 11.884682 12.721452 12.735444 11.947394 11.098929 32 H 5.061001 5.316921 5.587078 5.476758 5.182164 33 H 4.318422 5.464117 6.387291 6.253336 5.289595 34 H 1.083084 2.130192 3.402905 3.835652 3.404377 35 H 3.409292 2.155523 1.088403 2.174965 3.406103 36 H 3.973298 4.902226 4.899343 3.925638 2.706388 37 H 7.386162 8.592186 9.268300 8.855018 7.750034 38 H 9.114283 10.226180 10.702577 10.150083 9.086595 39 H 11.175838 12.182899 12.489121 11.849262 10.866253 40 H 9.974659 10.700427 10.524278 9.627571 8.852637 41 H 7.563151 8.376286 8.298994 7.410227 6.518162 42 H 4.066882 5.035346 5.134484 4.197468 2.945744 43 H 4.469153 5.714315 6.193175 5.500116 4.197979 21 22 23 24 25 21 C 0.000000 22 C 1.388165 0.000000 23 C 3.825467 2.451976 0.000000 24 C 3.553467 2.241195 1.397193 0.000000 25 C 4.827077 3.620786 2.556268 1.476310 0.000000 26 C 6.056882 4.758603 3.033189 2.518389 1.405008 27 C 7.253308 6.015433 4.420854 3.791255 2.430131 28 C 7.445415 6.359532 5.238818 4.287535 2.811439 29 C 6.486146 5.561293 4.980174 3.770403 2.429123 30 C 5.118209 4.173195 3.800487 2.488354 1.405508 31 C 8.826563 7.775981 6.647080 5.720726 4.244646 32 H 6.660019 7.866353 9.925848 10.079490 11.421539 33 H 4.694252 5.314096 6.667553 7.264208 8.713137 34 H 3.907327 4.655856 6.338042 6.663838 8.036776 35 H 6.063442 7.144002 9.261962 8.995306 10.028559 36 H 1.083978 2.089093 4.484864 3.888680 4.938481 37 H 4.872892 3.515091 1.081036 2.231205 2.942408 38 H 6.246144 4.878729 2.727989 2.753251 2.167951 39 H 8.192690 6.908347 5.077202 4.667822 3.413910 40 H 6.960392 6.198007 5.925108 4.638448 3.413121 41 H 4.477203 3.773015 4.069835 2.674376 2.149481 42 H 2.720929 3.912682 6.142137 5.946714 7.137781 43 H 2.770997 3.476543 5.227030 5.390822 6.704925 26 27 28 29 30 26 C 0.000000 27 C 1.388744 0.000000 28 C 2.418949 1.405036 0.000000 29 C 2.792193 2.428585 1.405219 0.000000 30 C 2.418633 2.794319 2.420205 1.388609 0.000000 31 C 3.729087 2.459308 1.433209 2.462107 3.731624 32 H 12.566399 13.814935 14.034731 13.023308 11.694661 33 H 9.576970 10.929823 11.489532 10.784904 9.412405 34 H 9.060063 10.341797 10.716310 9.870936 8.521372 35 H 11.285261 12.309893 12.220191 11.072481 9.927175 36 H 6.275013 7.343898 7.330152 6.224590 4.925248 37 H 2.898787 4.236182 5.288680 5.315469 4.321622 38 H 1.085453 2.133350 3.394584 3.877522 3.409616 39 H 2.151552 1.084978 2.158918 3.410875 3.879282 40 H 3.877271 3.410605 2.158624 1.085091 2.151018 41 H 3.397111 3.878151 3.406017 2.150724 1.083898 42 H 8.349322 9.497844 9.607616 8.577268 7.290294 43 H 7.725400 8.975279 9.333551 8.510906 7.183568 31 32 33 34 35 31 C 0.000000 32 H 15.394468 0.000000 33 H 12.910894 4.166751 0.000000 34 H 12.105562 5.247201 3.834230 0.000000 35 H 13.427393 6.246452 7.374636 4.277720 0.000000 36 H 8.647927 6.859915 5.483862 4.532878 5.871372 37 H 6.624892 10.766945 7.281886 7.093017 10.190188 38 H 4.590822 12.569719 9.309450 8.981562 11.568993 39 H 2.677644 14.702009 11.651008 11.161748 13.281053 40 H 2.681273 13.361004 11.410265 10.378861 11.184553 41 H 4.610019 10.943536 8.977124 7.956872 9.059767 42 H 10.931181 4.585446 3.854774 4.519464 6.170048 43 H 10.709837 5.141958 2.801590 4.507564 7.275471 36 37 38 39 40 36 H 0.000000 37 H 5.563389 0.000000 38 H 6.636409 2.228674 0.000000 39 H 8.348485 4.681739 2.457307 0.000000 40 H 6.541080 6.340390 4.962565 4.305326 0.000000 41 H 4.107062 4.801106 4.302682 4.963124 2.484585 42 H 2.720678 7.118319 8.525217 10.433258 8.909495 43 H 3.333052 6.061985 7.691646 9.801089 9.038374 41 42 43 41 H 0.000000 42 H 6.545471 0.000000 43 H 6.664470 1.783633 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3111362 0.0576752 0.0545441 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.7581134270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 945 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2881 1386. EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01050 SCF Done: E(RB3LYP) = -1754.75084550 A.U. after 21 cycles NFock= 21 Conv=0.49D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95056 -24.70961 -24.70948 -19.19020 -14.43043 Alpha occ. eigenvalues -- -14.36796 -14.36584 -14.34860 -14.33366 -10.30010 Alpha occ. eigenvalues -- -10.28669 -10.27701 -10.26998 -10.26566 -10.26112 Alpha occ. eigenvalues -- -10.25940 -10.25248 -10.25020 -10.24581 -10.24469 Alpha occ. eigenvalues -- -10.23958 -10.23237 -10.22788 -10.22241 -10.22165 Alpha occ. eigenvalues -- -10.21782 -10.21322 -10.20487 -10.19964 -10.17693 Alpha occ. eigenvalues -- -8.01034 -5.97400 -5.97037 -5.96811 -1.22161 Alpha occ. eigenvalues -- -1.21592 -1.08456 -1.06678 -0.99520 -0.91971 Alpha occ. eigenvalues -- -0.91371 -0.88619 -0.87132 -0.85187 -0.83456 Alpha occ. eigenvalues -- -0.83122 -0.80655 -0.77415 -0.77273 -0.75007 Alpha occ. eigenvalues -- -0.74272 -0.72044 -0.67220 -0.66071 -0.63497 Alpha occ. eigenvalues -- -0.63381 -0.61907 -0.61186 -0.60326 -0.59498 Alpha occ. eigenvalues -- -0.57726 -0.56779 -0.55096 -0.54462 -0.53696 Alpha occ. eigenvalues -- -0.52719 -0.51649 -0.50449 -0.49924 -0.49258 Alpha occ. eigenvalues -- -0.47844 -0.47237 -0.46619 -0.46075 -0.45884 Alpha occ. eigenvalues -- -0.44858 -0.44615 -0.44362 -0.43649 -0.43467 Alpha occ. eigenvalues -- -0.42993 -0.42719 -0.41877 -0.41653 -0.41002 Alpha occ. eigenvalues -- -0.40888 -0.38902 -0.38710 -0.37726 -0.37450 Alpha occ. eigenvalues -- -0.37208 -0.36554 -0.36256 -0.35016 -0.34267 Alpha occ. eigenvalues -- -0.33764 -0.32275 -0.31894 -0.31337 -0.30581 Alpha occ. eigenvalues -- -0.29677 -0.28831 -0.27791 -0.27292 -0.26112 Alpha occ. eigenvalues -- -0.25614 -0.23771 -0.18726 Alpha virt. eigenvalues -- -0.15521 -0.07524 -0.02739 -0.01936 -0.00468 Alpha virt. eigenvalues -- 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F 0.000000 0.000000 0.000000 -0.000015 -0.000009 0.018695 4 O 0.000000 0.000000 0.004659 0.008873 -0.000000 0.002894 5 H 0.000000 0.000000 -0.000164 0.000744 -0.000000 -0.000031 6 N 0.000000 -0.042469 -0.031969 0.000005 0.000000 -0.000000 7 N 0.000000 -0.048815 0.003664 -0.000040 -0.000000 -0.000006 8 N 0.000000 0.005581 -0.041981 0.000128 -0.000000 0.000018 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000456 10 N 0.898086 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398400 0.005168 -0.000006 0.000000 -0.000000 12 C 0.000000 0.005923 0.386355 0.000643 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001536 -0.000650 0.000000 -0.001096 14 C 0.000000 0.000002 -0.000195 -0.010465 0.000011 -0.026977 15 C -0.000000 0.000003 0.000099 -0.045468 0.000508 -0.009200 16 C 0.000000 0.000004 0.000043 0.353027 0.005748 -0.000236 17 C 0.000000 0.000001 0.000000 -0.020623 -0.043312 0.000009 18 C -0.000000 0.000000 0.000000 0.006687 0.358838 -0.000014 19 C -0.000000 0.000000 0.000000 -0.000060 -0.033822 0.000152 20 C 0.000000 -0.000000 -0.000004 0.004106 0.003061 0.000641 21 C -0.000000 -0.000000 0.000033 0.000568 0.000002 0.342811 22 C 0.000000 -0.000000 0.000000 -0.000005 -0.000000 -0.027839 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000035 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000450 25 C 0.001120 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005166 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041509 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.218722 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041586 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004712 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.707916 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.549610 -0.000141 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000141 0.512485 0.000067 0.000000 -0.000001 34 H -0.000000 0.000000 0.000067 0.581392 -0.000150 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000150 0.595697 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.519687 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000217 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006447 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006626 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000194 -0.000000 -0.000000 0.000000 -0.000000 0.000093 42 H 0.000000 -0.000021 -0.000097 -0.000001 -0.000000 0.000668 43 H -0.000000 0.000006 0.001229 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.027246 0.000011 -0.000000 -0.000000 0.000110 -0.000022 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 0.013096 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002983 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000215 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004602 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028238 9 N 0.004336 -0.000005 0.000001 -0.000003 0.017578 0.000004 10 N 0.000000 -0.000001 0.000563 0.000540 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000017 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004190 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364259 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.027897 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006968 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000048 17 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000011 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 0.000087 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001750 21 C -0.000086 0.000000 0.000000 -0.000000 -0.000045 -0.000686 22 C 0.002132 -0.000002 -0.000000 0.000000 -0.000334 0.000065 23 C 0.355605 0.004954 0.000006 0.000001 0.000576 0.000000 24 C -0.005930 -0.012099 -0.000179 -0.000175 -0.013028 -0.000000 25 C -0.005977 -0.035406 0.002939 0.003163 -0.040903 -0.000000 26 C 0.002610 0.367313 -0.029446 0.000557 0.005039 0.000000 27 C 0.000096 -0.032810 0.374341 0.004421 0.000478 -0.000000 28 C 0.000000 0.003602 -0.041049 -0.041972 0.003782 0.000000 29 C 0.000003 0.000553 0.004328 0.374985 -0.036177 0.000000 30 C -0.000220 0.004990 0.000623 -0.029938 0.371843 0.000000 31 C 0.000000 -0.000217 -0.006447 -0.006626 -0.000194 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000093 0.000668 37 H 0.477074 0.002263 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002263 0.574351 -0.004984 0.000015 -0.000142 0.000000 39 H -0.000002 -0.004984 0.561055 -0.000145 0.000015 0.000000 40 H 0.000000 0.000015 -0.000145 0.563309 -0.004931 0.000000 41 H -0.000010 -0.000142 0.000015 -0.004931 0.562349 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.529818 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020130 43 1 S 0.001102 2 F -0.000000 3 F 0.000126 4 O -0.001456 5 H -0.000273 6 N 0.000105 7 N 0.002619 8 N -0.035728 9 N -0.000028 10 N 0.000000 11 C -0.000222 12 C -0.001009 13 C 0.378805 14 C -0.037909 15 C 0.005555 16 C 0.000007 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000021 21 C -0.002552 22 C 0.001244 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 0.000006 33 H 0.001229 34 H -0.000009 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020130 43 H 0.541761 Mulliken charges: 1 1 S 0.367826 2 F -0.302057 3 F -0.311277 4 O -0.567140 5 H 0.343894 6 N -0.500163 7 N -0.294946 8 N -0.270118 9 N -0.494492 10 N -0.527078 11 C 0.211014 12 C 0.292828 13 C -0.026403 14 C 0.185100 15 C 0.021133 16 C -0.201020 17 C 0.341544 18 C -0.182692 19 C -0.189503 20 C 0.290368 21 C -0.065755 22 C 0.090827 23 C -0.303533 24 C 0.291821 25 C 0.096053 26 C -0.129900 27 C -0.090680 28 C 0.099384 29 C -0.085580 30 C -0.112880 31 C 0.260858 32 H 0.132060 33 H 0.159174 34 H 0.122243 35 H 0.113525 36 H 0.173938 37 H 0.195354 38 H 0.127616 39 H 0.138381 40 H 0.136800 41 H 0.133904 42 H 0.162904 43 H 0.166666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.367826 2 F -0.302057 3 F -0.311277 4 O -0.223245 6 N -0.500163 7 N -0.294946 8 N -0.270118 9 N -0.494492 10 N -0.527078 11 C 0.343075 12 C 0.452002 13 C 0.303167 14 C 0.185100 15 C 0.021133 16 C -0.078777 17 C 0.341544 18 C -0.069167 19 C -0.189503 20 C 0.290368 21 C 0.108183 22 C 0.090827 23 C -0.108179 24 C 0.291821 25 C 0.096053 26 C -0.002284 27 C 0.047701 28 C 0.099384 29 C 0.051220 30 C 0.021024 31 C 0.260858 Electronic spatial extent (au): = 102100.5158 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2050 Y= -9.3625 Z= 6.2806 Tot= 11.2758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.8075 YY= -316.9209 ZZ= -184.8395 XY= -9.3635 XZ= 38.0250 YZ= -38.1217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.7151 YY= -88.3983 ZZ= 43.6832 XY= -9.3635 XZ= 38.0250 YZ= -38.1217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.2031 YYY= -5675.7205 ZZZ= -5236.9721 XYY= -539.5821 XXY= -1402.4072 XXZ= -1153.4882 XZZ= 65.8143 YZZ= -2353.2327 YYZ= -2068.9047 XYZ= 195.3723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7897.0206 YYYY= -81329.6194 ZZZZ= -112279.4769 XXXY= -8378.8487 XXXZ= -5448.1960 YYYX= -10334.3244 YYYZ= -38352.3259 ZZZX= -935.1647 ZZZY= -52672.3909 XXYY= -12434.6442 XXZZ= -12455.8102 YYZZ= -36305.4378 XXYZ= -9017.3767 YYXZ= -952.7122 ZZXY= 31.5497 N-N= 2.786758113427D+03 E-N=-9.679308714570D+03 KE= 1.741325536726D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001513348 0.001815216 0.005015659 2 9 -0.002040822 -0.003055646 -0.003256276 3 9 0.003265739 0.002966587 0.003010144 4 8 -0.002431869 0.002077067 -0.000085248 5 1 0.002651427 -0.000862158 -0.000150695 6 7 0.000438172 0.001527806 -0.002519606 7 7 -0.000050868 -0.001942011 -0.000237463 8 7 -0.000311700 -0.002301221 -0.001911026 9 7 -0.000594403 0.000122880 0.002651903 10 7 -0.000306136 0.000478326 0.001114125 11 6 0.000955540 0.001449948 -0.003329884 12 6 -0.001575571 0.000714075 0.005828919 13 6 0.000776720 0.000664006 0.004313944 14 6 -0.002086954 -0.004778678 -0.001739813 15 6 0.002840663 0.000695086 0.002843199 16 6 0.000544159 -0.001417124 -0.001675494 17 6 0.001128443 0.003761163 0.003538843 18 6 -0.000854569 -0.006864544 0.000318760 19 6 0.003179288 0.014736363 0.002586383 20 6 -0.007308520 -0.009476859 -0.007446634 21 6 0.000138191 0.000003946 0.002215916 22 6 0.000548541 -0.003291753 -0.002135482 23 6 0.002063341 -0.003844285 -0.006433898 24 6 -0.000020150 0.006167446 -0.000819878 25 6 -0.000310909 0.000304432 0.000768313 26 6 0.000326637 -0.002062562 -0.000431453 27 6 -0.000295484 -0.000821029 0.001570883 28 6 0.000351432 -0.000751977 -0.001175285 29 6 -0.000196699 0.002333163 0.000011756 30 6 0.000012365 0.000427963 -0.000144507 31 6 0.000481053 -0.000628347 -0.001820964 32 1 0.000059584 0.000046164 -0.000016577 33 1 0.000125048 0.000661119 0.000257973 34 1 -0.000375844 0.000281346 0.000947505 35 1 0.000149893 0.000015877 -0.000586951 36 1 0.000326278 0.000056255 -0.000006191 37 1 0.000259964 -0.000010209 -0.000457638 38 1 -0.000256864 0.000824200 0.000471874 39 1 0.000203960 -0.000095891 -0.000833128 40 1 0.000179574 -0.000406450 -0.000548463 41 1 -0.000271563 0.000258216 0.000862074 42 1 0.000123501 -0.000635511 0.000335890 43 1 -0.000327241 0.000857605 -0.000901508 ------------------------------------------------------------------- Cartesian Forces: Max 0.014736363 RMS 0.002657513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008965849 RMS 0.001400420 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 0.00995 0.01077 0.01079 Eigenvalues --- 0.01329 0.01370 0.01399 0.01485 0.01608 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02096 0.02123 0.02129 0.02130 0.02143 Eigenvalues --- 0.02153 0.02163 0.02166 0.02166 0.02222 Eigenvalues --- 0.02245 0.02253 0.02272 0.02386 0.02420 Eigenvalues --- 0.02449 0.02485 0.04218 0.05486 0.05696 Eigenvalues --- 0.06848 0.07529 0.09511 0.12886 0.15955 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.17689 0.22000 0.22000 0.22077 Eigenvalues --- 0.22965 0.23134 0.23326 0.23484 0.23648 Eigenvalues --- 0.23969 0.24000 0.24943 0.24955 0.24982 Eigenvalues --- 0.24982 0.24988 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25452 0.26253 0.27029 Eigenvalues --- 0.33859 0.34260 0.34332 0.34996 0.34998 Eigenvalues --- 0.35013 0.35343 0.35386 0.35400 0.35518 Eigenvalues --- 0.35527 0.35624 0.35803 0.35869 0.35937 Eigenvalues --- 0.38706 0.40532 0.41152 0.41816 0.41862 Eigenvalues --- 0.42115 0.43504 0.44067 0.44758 0.44783 Eigenvalues --- 0.45528 0.45795 0.46082 0.46310 0.47550 Eigenvalues --- 0.47640 0.49157 0.49960 0.51076 0.51231 Eigenvalues --- 0.52478 0.52948 0.52998 0.55029 0.55289 Eigenvalues --- 0.57563 0.61161 1.25595 RFO step: Lambda=-1.64617611D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03568033 RMS(Int)= 0.00058531 Iteration 2 RMS(Cart)= 0.00091060 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00194 0.00000 -0.00731 -0.00731 3.38735 R2 3.23247 -0.00579 0.00000 -0.01677 -0.01677 3.21570 R3 2.54876 0.00482 0.00000 0.00869 0.00869 2.55746 R4 2.58643 0.00533 0.00000 0.01037 0.01037 2.59680 R5 1.83702 -0.00246 0.00000 -0.00463 -0.00463 1.83240 R6 2.69158 -0.00121 0.00000 -0.00289 -0.00289 2.68869 R7 2.57972 0.00002 0.00000 0.00044 0.00044 2.58016 R8 2.49462 0.00448 0.00000 0.00736 0.00735 2.50198 R9 2.57790 0.00117 0.00000 0.00187 0.00187 2.57977 R10 2.50041 0.00046 0.00000 0.00083 0.00083 2.50124 R11 2.56245 -0.00323 0.00000 -0.00626 -0.00626 2.55619 R12 2.73351 0.00168 0.00000 0.00431 0.00431 2.73781 R13 2.53464 0.00131 0.00000 0.00236 0.00237 2.53701 R14 2.55185 -0.00315 0.00000 -0.00565 -0.00564 2.54621 R15 2.19851 0.00125 0.00000 0.00099 0.00099 2.19950 R16 2.04391 0.00005 0.00000 0.00013 0.00013 2.04404 R17 2.04180 -0.00044 0.00000 -0.00122 -0.00122 2.04058 R18 2.94313 -0.00002 0.00000 -0.00006 -0.00006 2.94307 R19 2.05653 -0.00054 0.00000 -0.00154 -0.00154 2.05500 R20 2.06773 -0.00123 0.00000 -0.00357 -0.00357 2.06416 R21 2.98072 0.00033 0.00000 0.00131 0.00131 2.98203 R22 2.80193 -0.00008 0.00000 -0.00022 -0.00022 2.80170 R23 2.64879 -0.00080 0.00000 -0.00204 -0.00207 2.64671 R24 2.64386 0.00094 0.00000 0.00217 0.00216 2.64602 R25 2.62879 -0.00051 0.00000 -0.00145 -0.00147 2.62732 R26 2.04673 -0.00033 0.00000 -0.00091 -0.00091 2.04582 R27 2.64931 0.00050 0.00000 0.00100 0.00101 2.65032 R28 2.59689 0.00556 0.00000 0.01130 0.01133 2.60822 R29 2.05678 0.00026 0.00000 0.00073 0.00073 2.05752 R30 2.57961 0.00206 0.00000 0.00428 0.00431 2.58392 R31 2.62325 -0.00250 0.00000 -0.00523 -0.00523 2.61802 R32 2.04842 0.00005 0.00000 0.00015 0.00015 2.04857 R33 2.64031 0.00418 0.00000 0.00903 0.00903 2.64934 R34 2.04286 -0.00029 0.00000 -0.00080 -0.00080 2.04206 R35 2.78982 -0.00016 0.00000 -0.00047 -0.00047 2.78935 R36 2.65508 0.00045 0.00000 0.00101 0.00101 2.65609 R37 2.65602 0.00084 0.00000 0.00185 0.00185 2.65788 R38 2.62435 -0.00056 0.00000 -0.00114 -0.00114 2.62320 R39 2.05121 -0.00090 0.00000 -0.00254 -0.00254 2.04867 R40 2.65513 0.00056 0.00000 0.00127 0.00128 2.65641 R41 2.05031 -0.00060 0.00000 -0.00169 -0.00169 2.04862 R42 2.65548 0.00055 0.00000 0.00123 0.00123 2.65671 R43 2.70837 -0.00073 0.00000 -0.00180 -0.00180 2.70657 R44 2.62409 -0.00103 0.00000 -0.00217 -0.00217 2.62192 R45 2.05053 -0.00050 0.00000 -0.00140 -0.00140 2.04912 R46 2.04827 -0.00054 0.00000 -0.00150 -0.00150 2.04677 A1 1.54789 -0.00023 0.00000 -0.00138 -0.00141 1.54647 A2 1.89215 0.00243 0.00000 0.01503 0.01503 1.90718 A3 1.78737 0.00101 0.00000 0.00598 0.00598 1.79335 A4 1.78223 0.00216 0.00000 0.00801 0.00801 1.79024 A5 1.90994 -0.00017 0.00000 -0.00167 -0.00167 1.90827 A6 2.10594 0.00151 0.00000 0.00652 0.00652 2.11247 A7 2.26689 -0.00134 0.00000 -0.00482 -0.00482 2.26207 A8 1.96773 -0.00162 0.00000 -0.00613 -0.00613 1.96160 A9 2.01585 -0.00248 0.00000 -0.01004 -0.01004 2.00581 A10 2.14728 0.00127 0.00000 0.00519 0.00519 2.15247 A11 2.12003 0.00121 0.00000 0.00486 0.00486 2.12489 A12 1.92937 -0.00051 0.00000 -0.00227 -0.00228 1.92709 A13 2.21163 0.00080 0.00000 0.00452 0.00452 2.21615 A14 2.14218 -0.00029 0.00000 -0.00224 -0.00224 2.13994 A15 1.97658 -0.00184 0.00000 -0.00826 -0.00826 1.96833 A16 1.87219 0.00074 0.00000 0.00424 0.00425 1.87644 A17 1.90807 0.00030 0.00000 -0.00057 -0.00056 1.90750 A18 1.91521 0.00049 0.00000 0.00292 0.00293 1.91814 A19 1.87827 0.00078 0.00000 0.00374 0.00373 1.88199 A20 1.91326 -0.00046 0.00000 -0.00211 -0.00211 1.91115 A21 1.82967 -0.00005 0.00000 0.00007 0.00011 1.82978 A22 1.94179 0.00024 0.00000 0.00785 0.00783 1.94962 A23 1.94953 0.00084 0.00000 0.00887 0.00885 1.95838 A24 1.93193 0.00017 0.00000 -0.00270 -0.00274 1.92919 A25 1.94615 -0.00132 0.00000 -0.01333 -0.01334 1.93281 A26 1.86633 0.00011 0.00000 -0.00080 -0.00090 1.86543 A27 2.09704 -0.00074 0.00000 -0.00260 -0.00259 2.09445 A28 2.11632 0.00162 0.00000 0.00676 0.00676 2.12308 A29 2.06837 -0.00087 0.00000 -0.00418 -0.00420 2.06417 A30 2.08668 -0.00100 0.00000 -0.00609 -0.00618 2.08050 A31 2.12902 0.00003 0.00000 0.00057 0.00055 2.12957 A32 2.06507 0.00100 0.00000 0.00669 0.00666 2.07173 A33 2.06948 -0.00141 0.00000 -0.00459 -0.00466 2.06482 A34 2.08912 0.00026 0.00000 0.00204 0.00198 2.09110 A35 2.12267 0.00118 0.00000 0.00378 0.00371 2.12638 A36 2.03949 0.00348 0.00000 0.01595 0.01594 2.05542 A37 2.08319 -0.00187 0.00000 -0.00818 -0.00828 2.07491 A38 2.15802 -0.00157 0.00000 -0.00634 -0.00644 2.15158 A39 2.14886 -0.00897 0.00000 -0.03445 -0.03433 2.11453 A40 2.07200 -0.00262 0.00000 -0.01064 -0.01066 2.06134 A41 2.11403 -0.00356 0.00000 -0.01438 -0.01441 2.09962 A42 2.09611 0.00619 0.00000 0.02519 0.02523 2.12134 A43 2.23966 0.00021 0.00000 0.00097 0.00095 2.24061 A44 2.03987 -0.00021 0.00000 -0.00108 -0.00110 2.03876 A45 2.00363 -0.00000 0.00000 0.00020 0.00019 2.00381 A46 1.95904 0.00146 0.00000 0.00575 0.00574 1.96478 A47 2.19114 0.00010 0.00000 0.00027 0.00026 2.19140 A48 2.13221 -0.00156 0.00000 -0.00635 -0.00636 2.12585 A49 1.94897 0.00089 0.00000 0.00373 0.00370 1.95267 A50 2.10114 -0.00087 0.00000 -0.00454 -0.00454 2.09660 A51 2.23305 -0.00002 0.00000 0.00077 0.00077 2.23382 A52 2.00107 -0.00050 0.00000 -0.00192 -0.00193 1.99914 A53 2.08952 0.00123 0.00000 0.00487 0.00487 2.09440 A54 2.19255 -0.00073 0.00000 -0.00291 -0.00291 2.18963 A55 2.12657 -0.00136 0.00000 -0.00549 -0.00549 2.12108 A56 2.08385 0.00039 0.00000 0.00146 0.00146 2.08531 A57 2.07276 0.00098 0.00000 0.00403 0.00403 2.07679 A58 2.10976 -0.00064 0.00000 -0.00260 -0.00260 2.10716 A59 2.10300 0.00072 0.00000 0.00379 0.00379 2.10680 A60 2.07041 -0.00008 0.00000 -0.00119 -0.00119 2.06922 A61 2.09361 -0.00067 0.00000 -0.00271 -0.00271 2.09090 A62 2.10078 -0.00030 0.00000 -0.00256 -0.00256 2.09822 A63 2.08880 0.00097 0.00000 0.00527 0.00527 2.09407 A64 2.08706 0.00152 0.00000 0.00630 0.00630 2.09336 A65 2.09619 -0.00055 0.00000 -0.00231 -0.00231 2.09389 A66 2.09993 -0.00097 0.00000 -0.00399 -0.00399 2.09593 A67 2.09535 -0.00107 0.00000 -0.00461 -0.00461 2.09073 A68 2.08790 0.00104 0.00000 0.00547 0.00547 2.09337 A69 2.09994 0.00002 0.00000 -0.00086 -0.00086 2.09908 A70 2.10783 -0.00012 0.00000 -0.00041 -0.00041 2.10742 A71 2.07426 0.00085 0.00000 0.00509 0.00509 2.07935 A72 2.10110 -0.00073 0.00000 -0.00468 -0.00468 2.09641 A73 3.14000 0.00011 0.00000 0.00614 0.00614 3.14613 A74 3.14136 0.00001 0.00000 0.00034 0.00034 3.14170 D1 -0.00398 -0.00012 0.00000 -0.00915 -0.00915 -0.01313 D2 3.09522 -0.00032 0.00000 -0.01797 -0.01801 3.07721 D3 -0.00325 0.00017 0.00000 0.01146 0.01144 0.00819 D4 3.13117 0.00010 0.00000 0.00525 0.00524 3.13641 D5 -2.92712 -0.00044 0.00000 -0.00091 -0.00091 -2.92803 D6 -0.83825 -0.00014 0.00000 0.00004 0.00002 -0.83823 D7 1.24596 0.00072 0.00000 0.01028 0.01031 1.25627 D8 0.00315 -0.00009 0.00000 -0.00323 -0.00321 -0.00007 D9 3.13732 -0.00005 0.00000 -0.00194 -0.00193 3.13539 D10 -0.00523 0.00004 0.00000 0.00173 0.00174 -0.00349 D11 3.13253 0.00015 0.00000 0.00572 0.00574 3.13826 D12 -0.00348 -0.00006 0.00000 -0.00194 -0.00194 -0.00542 D13 -3.11721 -0.00005 0.00000 -0.00304 -0.00305 -3.12026 D14 0.00019 0.00009 0.00000 0.00324 0.00323 0.00342 D15 -3.13411 0.00005 0.00000 0.00197 0.00197 -3.13214 D16 0.00579 -0.00000 0.00000 0.00007 0.00006 0.00586 D17 -3.13214 -0.00011 0.00000 -0.00376 -0.00375 -3.13589 D18 3.11616 0.00005 0.00000 0.00155 0.00155 3.11770 D19 -0.02178 -0.00006 0.00000 -0.00227 -0.00227 -0.02404 D20 1.79749 -0.00003 0.00000 -0.00145 -0.00146 1.79603 D21 -0.31827 -0.00001 0.00000 -0.00290 -0.00289 -0.32117 D22 -2.39162 -0.00004 0.00000 -0.00250 -0.00249 -2.39411 D23 -1.30986 -0.00006 0.00000 -0.00293 -0.00294 -1.31280 D24 2.85756 -0.00003 0.00000 -0.00437 -0.00437 2.85319 D25 0.78421 -0.00006 0.00000 -0.00397 -0.00397 0.78024 D26 0.01041 0.00004 0.00000 0.00417 0.00414 0.01454 D27 -3.09044 0.00019 0.00000 0.01248 0.01245 -3.07799 D28 -0.01327 0.00012 0.00000 0.00492 0.00490 -0.00838 D29 3.13833 0.00006 0.00000 0.00059 0.00056 3.13890 D30 1.12870 -0.00006 0.00000 0.00189 0.00188 1.13058 D31 -0.96676 -0.00041 0.00000 -0.00608 -0.00606 -0.97283 D32 -3.04216 0.00019 0.00000 0.00536 0.00535 -3.03681 D33 -3.06315 0.00000 0.00000 0.00389 0.00388 -3.05927 D34 1.12458 -0.00035 0.00000 -0.00408 -0.00407 1.12051 D35 -0.95081 0.00026 0.00000 0.00735 0.00734 -0.94347 D36 -0.98230 0.00018 0.00000 0.00521 0.00520 -0.97710 D37 -3.07776 -0.00017 0.00000 -0.00276 -0.00274 -3.08050 D38 1.13003 0.00044 0.00000 0.00867 0.00867 1.13870 D39 -0.06061 0.00058 0.00000 0.06417 0.06417 0.00356 D40 3.13974 0.00060 0.00000 0.06485 0.06484 -3.07860 D41 1.96639 0.00078 0.00000 0.06738 0.06739 2.03378 D42 -1.11644 0.00079 0.00000 0.06806 0.06807 -1.04838 D43 -2.19372 -0.00067 0.00000 0.04901 0.04901 -2.14471 D44 1.00663 -0.00065 0.00000 0.04969 0.04968 1.05631 D45 0.13199 -0.00028 0.00000 0.00378 0.00376 0.13575 D46 -2.99970 -0.00048 0.00000 -0.00853 -0.00855 -3.00825 D47 -1.90886 0.00010 0.00000 0.00659 0.00662 -1.90224 D48 1.24264 -0.00011 0.00000 -0.00572 -0.00569 1.23695 D49 2.26025 0.00060 0.00000 0.01833 0.01832 2.27857 D50 -0.87144 0.00040 0.00000 0.00602 0.00602 -0.86543 D51 -3.10567 -0.00012 0.00000 -0.00598 -0.00599 -3.11167 D52 -0.04007 0.00032 0.00000 0.01274 0.01272 -0.02735 D53 -0.02124 -0.00005 0.00000 -0.00628 -0.00628 -0.02752 D54 3.04436 0.00039 0.00000 0.01244 0.01243 3.05680 D55 0.05996 -0.00003 0.00000 -0.00243 -0.00244 0.05751 D56 -3.13017 0.00008 0.00000 0.00103 0.00101 -3.12916 D57 -3.02382 -0.00002 0.00000 -0.00180 -0.00183 -3.02565 D58 0.06924 0.00009 0.00000 0.00165 0.00162 0.07086 D59 -3.13339 -0.00030 0.00000 -0.01349 -0.01342 3.13638 D60 -0.05839 0.00025 0.00000 0.00781 0.00783 -0.05057 D61 0.08142 -0.00069 0.00000 -0.03128 -0.03127 0.05015 D62 -3.12677 -0.00014 0.00000 -0.00999 -0.01002 -3.13679 D63 -3.12137 0.00052 0.00000 0.01925 0.01930 -3.10207 D64 0.09330 -0.00003 0.00000 -0.00140 -0.00136 0.09194 D65 0.08756 0.00002 0.00000 -0.00204 -0.00202 0.08554 D66 -2.98096 -0.00053 0.00000 -0.02268 -0.02268 -3.00364 D67 -0.03866 -0.00010 0.00000 -0.00340 -0.00339 -0.04205 D68 3.02642 0.00048 0.00000 0.01819 0.01822 3.04464 D69 3.05255 0.00024 0.00000 0.00737 0.00734 3.05989 D70 -0.03932 0.00008 0.00000 0.00369 0.00368 -0.03564 D71 0.06472 0.00007 0.00000 0.00262 0.00261 0.06733 D72 -3.12323 -0.00008 0.00000 -0.00673 -0.00673 -3.12996 D73 -3.08660 0.00027 0.00000 0.01470 0.01470 -3.07190 D74 0.00863 0.00012 0.00000 0.00535 0.00536 0.01399 D75 0.01005 -0.00019 0.00000 -0.01199 -0.01199 -0.00194 D76 3.14095 -0.00011 0.00000 -0.00731 -0.00733 3.13361 D77 -3.12370 -0.00010 0.00000 -0.00516 -0.00516 -3.12886 D78 0.00719 -0.00003 0.00000 -0.00049 -0.00050 0.00670 D79 -3.07853 0.00000 0.00000 0.00006 0.00007 -3.07847 D80 0.06261 0.00001 0.00000 0.00021 0.00021 0.06282 D81 0.07425 -0.00006 0.00000 -0.00478 -0.00479 0.06947 D82 -3.06779 -0.00006 0.00000 -0.00464 -0.00464 -3.07243 D83 -3.13895 -0.00001 0.00000 -0.00045 -0.00045 -3.13940 D84 0.00897 -0.00003 0.00000 -0.00158 -0.00158 0.00739 D85 0.00309 -0.00001 0.00000 -0.00059 -0.00059 0.00249 D86 -3.13218 -0.00004 0.00000 -0.00173 -0.00173 -3.13390 D87 3.13910 0.00002 0.00000 0.00074 0.00074 3.13984 D88 -0.00195 0.00002 0.00000 0.00089 0.00089 -0.00106 D89 -0.00292 0.00002 0.00000 0.00087 0.00088 -0.00205 D90 3.13921 0.00002 0.00000 0.00103 0.00103 3.14024 D91 -0.00106 -0.00000 0.00000 -0.00003 -0.00003 -0.00110 D92 -3.14047 -0.00001 0.00000 -0.00036 -0.00036 -3.14083 D93 3.13431 0.00003 0.00000 0.00110 0.00110 3.13541 D94 -0.00509 0.00002 0.00000 0.00077 0.00077 -0.00432 D95 -0.00117 0.00001 0.00000 0.00039 0.00039 -0.00078 D96 3.14158 -0.00000 0.00000 -0.00014 -0.00014 3.14145 D97 3.13826 0.00001 0.00000 0.00070 0.00070 3.13896 D98 -0.00218 0.00000 0.00000 0.00018 0.00018 -0.00200 D99 0.00133 -0.00000 0.00000 -0.00011 -0.00011 0.00122 D100 -3.14080 -0.00001 0.00000 -0.00025 -0.00025 -3.14105 D101 -3.14143 0.00001 0.00000 0.00042 0.00042 -3.14101 D102 -0.00037 0.00001 0.00000 0.00028 0.00028 -0.00009 D103 0.00074 -0.00001 0.00000 -0.00053 -0.00053 0.00021 D104 -3.14140 -0.00002 0.00000 -0.00068 -0.00068 3.14110 D105 -3.14031 -0.00001 0.00000 -0.00039 -0.00039 -3.14070 D106 0.00073 -0.00001 0.00000 -0.00054 -0.00054 0.00019 Item Value Threshold Converged? Maximum Force 0.008966 0.000002 NO RMS Force 0.001400 0.000001 NO Maximum Displacement 0.183424 0.000006 NO RMS Displacement 0.035938 0.000004 NO Predicted change in Energy=-8.502847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179406 5.318682 7.734819 2 9 0 -0.389745 7.448732 1.412598 3 9 0 2.996918 10.169531 4.728236 4 8 0 2.671780 5.915008 5.008957 5 1 0 1.721558 5.723783 4.981389 6 7 0 5.238184 6.076873 1.647592 7 7 0 4.968165 8.143949 2.538429 8 7 0 4.755546 7.183238 3.484724 9 7 0 1.845728 7.708918 8.753857 10 7 0 -0.063562 9.169888 15.990093 11 6 0 5.255204 7.429437 1.461862 12 6 0 4.918340 5.961609 2.927186 13 6 0 4.380879 7.538187 4.838470 14 6 0 2.864987 7.320135 5.121367 15 6 0 1.987309 8.115189 4.078430 16 6 0 1.148764 7.422274 3.196196 17 6 0 0.409919 8.137036 2.260138 18 6 0 0.434224 9.538501 2.212386 19 6 0 1.300054 10.195939 3.062737 20 6 0 2.071922 9.507574 3.957176 21 6 0 2.503127 7.829736 6.465785 22 6 0 2.166010 7.105903 7.597927 23 6 0 1.766499 5.482909 9.377449 24 6 0 1.627339 6.827490 9.749281 25 6 0 1.266587 7.310336 11.096678 26 6 0 1.105090 6.424631 12.176025 27 6 0 0.763030 6.896589 13.435859 28 6 0 0.576541 8.275049 13.638573 29 6 0 0.737748 9.170073 12.566464 30 6 0 1.079244 8.687689 11.311183 31 6 0 0.223390 8.765985 14.936887 32 1 0 5.489348 7.896342 0.514676 33 1 0 4.794789 5.045821 3.485843 34 1 0 1.095926 6.341025 3.184496 35 1 0 -0.258593 10.054230 1.549442 36 1 0 2.499320 8.905928 6.596078 37 1 0 1.631668 4.605171 9.993176 38 1 0 1.249698 5.358389 12.043689 39 1 0 0.641286 6.206088 14.262671 40 1 0 0.594386 10.233451 12.722947 41 1 0 1.204334 9.372465 10.481396 42 1 0 4.638124 8.584497 4.985518 43 1 0 4.944529 6.921718 5.542314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148995 0.000000 3 F 5.765293 5.464951 0.000000 4 O 2.833436 4.965787 4.276153 0.000000 5 H 2.820480 4.491027 4.631987 0.969664 0.000000 6 N 6.854583 5.797483 5.591377 4.232187 4.858553 7 N 6.539249 5.518879 3.575480 4.042904 4.729240 8 N 5.308142 5.553217 3.681989 2.876417 3.684440 9 N 2.619734 7.678484 4.856488 4.233763 4.264702 10 N 9.381484 14.682374 11.713037 11.775470 11.672782 11 C 7.298343 5.645198 4.824642 4.642139 5.270956 12 C 5.570319 5.716755 4.964097 3.063164 3.807326 13 C 4.261634 5.873964 2.975143 2.363218 3.222495 14 C 3.362435 4.936070 2.879412 1.422796 1.968594 15 C 4.607226 3.633347 2.379471 2.484990 2.569977 16 C 5.107487 2.355617 3.648320 2.806694 2.529798 17 C 6.406741 1.353347 4.112798 4.196359 3.866445 18 C 7.165877 2.384474 3.646245 5.094817 4.886377 19 C 6.810965 3.622917 2.377800 4.898548 4.884575 20 C 5.641716 4.095548 1.374168 3.791122 3.935587 21 C 2.832073 5.835116 2.955934 2.411841 2.692456 22 C 1.792506 6.701322 4.279177 2.894271 2.992334 23 C 1.701675 8.482493 6.715172 4.482183 4.402883 24 C 2.576691 8.599701 6.185134 4.939044 4.894879 25 C 4.012733 9.825680 7.192086 6.401708 6.334106 26 C 4.701233 10.914883 8.548266 7.353985 7.254929 27 C 6.082579 12.091011 9.566875 8.695948 8.589080 28 C 6.794380 12.291907 9.425571 9.188585 9.097629 29 C 6.344792 11.342088 8.218307 8.452919 8.389168 30 C 5.034972 10.083398 7.014879 7.066965 7.018803 31 C 8.220686 13.602113 10.671408 10.615389 10.517197 32 H 8.350480 5.964089 5.397563 5.662414 6.234403 33 H 4.996847 6.078793 5.570305 2.753640 3.484400 34 H 4.787959 2.563954 4.544708 2.448154 2.000307 35 H 8.162606 2.612383 4.551525 6.139095 5.869585 36 H 3.777222 6.110530 2.309357 3.390324 3.652147 37 H 2.430904 9.262735 7.781106 5.257371 5.135891 38 H 4.408208 10.957983 8.928366 7.198583 7.087470 39 H 6.765069 12.951122 10.590719 9.478337 9.356377 40 H 7.179741 11.689618 8.348153 9.081309 9.029914 41 H 4.992756 9.406643 6.078447 6.637394 6.620458 42 H 4.926408 6.271777 2.296102 3.315604 4.085347 43 H 3.875913 6.766593 3.873526 2.542307 3.483852 6 7 8 9 10 6 N 0.000000 7 N 2.267003 0.000000 8 N 2.198190 1.365155 0.000000 9 N 8.041848 6.969247 6.042113 0.000000 10 N 15.600724 14.398545 13.548241 7.625152 0.000000 11 C 1.365363 1.323599 2.098152 8.054553 15.568813 12 C 1.323989 2.217256 1.352675 6.814993 14.344056 13 C 3.612771 2.449906 1.448789 4.667590 12.115040 14 C 4.386898 3.431267 2.504307 3.792759 11.407331 15 C 4.542234 3.355284 2.980630 4.695180 12.132856 16 C 4.575110 3.942245 3.626191 5.608522 12.969491 17 C 5.285038 4.566738 4.614522 6.664324 13.776888 18 C 5.948100 4.754755 5.083299 6.937619 13.791623 19 C 5.871815 4.235635 4.603788 6.234732 13.039508 20 C 5.208561 3.501506 3.581562 5.127814 12.225605 21 C 5.811029 4.647502 3.791843 2.383703 9.954714 22 C 6.775223 5.876065 4.861082 1.342527 8.925215 23 C 8.494473 8.006497 6.822736 2.313063 7.789095 24 C 8.901629 8.055469 7.011199 1.347397 6.877042 25 C 10.323771 9.361636 8.374415 2.446035 5.401179 26 C 11.315975 10.524384 9.457273 3.729500 4.842448 27 C 12.635750 11.747044 10.726016 4.873731 3.517848 28 C 13.051687 11.938038 11.034345 5.078562 2.596173 29 C 12.208340 10.932102 10.127596 4.230670 3.516153 30 C 10.839655 9.611482 8.776789 2.843485 4.840529 31 C 14.456308 13.289905 12.417631 6.479139 1.163925 32 H 2.158020 2.104404 3.141365 9.010838 16.490763 33 H 2.153795 3.244387 2.137778 6.598562 14.034521 34 H 4.426076 4.319974 3.767264 5.783694 13.165492 35 H 6.785541 5.652103 6.093398 7.863348 14.469018 36 H 6.323957 4.810439 4.211737 2.552651 9.740922 37 H 9.209866 8.901035 7.665833 3.348877 7.724860 38 H 11.158094 10.579996 9.427455 4.086959 5.641479 39 H 13.427151 12.646543 11.577828 5.835770 3.502129 40 H 12.708481 11.279201 10.581296 4.867526 3.498328 41 H 10.255192 8.875044 8.145995 2.482573 5.656354 42 H 4.217820 2.508238 2.056623 4.771214 11.981202 43 H 3.996105 3.243106 2.082735 4.531694 11.802174 11 12 13 14 15 11 C 0.000000 12 C 2.101231 0.000000 13 C 3.489663 2.535245 0.000000 14 C 4.372306 3.297921 1.557404 0.000000 15 C 4.242148 3.814999 2.576775 1.578020 0.000000 16 C 4.457669 4.051619 3.627267 2.581112 1.400580 17 C 4.961323 5.050079 4.772310 3.857631 2.407243 18 C 5.315382 5.780346 5.145256 4.392257 2.814251 19 C 5.085228 5.571349 4.439410 3.867457 2.415258 20 C 4.547365 4.662280 3.160134 2.601765 1.400214 21 C 5.724807 4.673847 2.501821 1.482598 2.459069 22 C 6.877433 5.540808 3.564705 2.582211 3.665714 23 C 8.866597 7.195078 5.626853 4.764064 5.920917 24 C 9.066700 7.623741 5.674781 4.815814 5.826346 25 C 10.428467 9.049584 6.993991 6.185412 7.100919 26 C 11.533705 10.014803 8.112368 7.325801 8.319095 27 C 12.800006 11.339003 9.349630 8.586524 9.515531 28 C 13.072002 11.787156 9.615497 8.870831 9.664997 29 C 12.114016 10.985776 8.698123 7.960960 8.644126 30 C 10.771767 9.615694 7.356505 6.585811 7.311981 31 C 14.445823 13.196212 10.989551 10.267081 11.020029 32 H 1.081659 3.144749 4.477965 5.333000 5.001251 33 H 3.160713 1.079829 2.865800 3.401703 4.201681 34 H 4.631598 3.849807 3.867783 2.799947 2.177462 35 H 6.107304 6.741540 6.218752 5.476374 3.898684 36 H 6.011247 5.289749 2.915504 2.196184 2.688117 37 H 9.689675 7.910143 6.536952 5.711973 6.887012 38 H 11.502537 9.845478 8.152974 7.374018 8.461050 39 H 13.661827 12.118011 10.226173 9.473615 10.448695 40 H 12.505909 11.528320 9.152430 8.451453 9.008605 41 H 10.076552 9.082614 6.730351 5.974926 6.572045 42 H 3.759136 3.345863 1.087457 2.181990 2.840753 43 H 4.123638 2.785928 1.092306 2.158802 3.508914 16 17 18 19 20 16 C 0.000000 17 C 1.390317 0.000000 18 C 2.440669 1.402488 0.000000 19 C 2.780992 2.382349 1.380211 0.000000 20 C 2.404119 2.742365 2.393179 1.367351 0.000000 21 C 3.562379 4.707805 5.029080 4.315906 3.048639 22 C 4.528810 5.713063 6.157976 5.555732 4.362562 23 C 6.507735 7.716269 8.340318 7.893403 6.758000 24 C 6.597403 7.699629 8.098018 7.494227 6.397577 25 C 7.902154 8.916376 9.197184 8.536512 7.513249 26 C 9.035183 10.086645 10.460418 9.864725 8.831125 27 C 10.260401 11.249895 11.534910 10.898430 9.918461 28 C 10.492755 11.380492 11.496709 10.773189 9.873436 29 C 9.540737 10.363155 10.365076 9.575459 8.718587 30 C 8.213351 9.092449 9.161225 8.388113 7.465858 31 C 11.853510 12.693713 12.749673 12.008306 11.158901 32 H 5.124057 5.376352 5.579712 5.415806 5.111329 33 H 4.361757 5.503185 6.389084 6.238262 5.248181 34 H 1.082603 2.133237 3.406861 3.862235 3.402446 35 H 3.408760 2.151193 1.088791 2.177044 3.395190 36 H 3.947712 4.874132 4.886873 3.948021 2.740155 37 H 7.373480 8.588750 9.290442 8.910536 7.788497 38 H 9.085590 10.205096 10.714142 10.201074 9.125978 39 H 11.144663 12.159066 12.504288 11.907620 10.915574 40 H 9.948319 10.672365 10.534729 9.686023 8.919011 41 H 7.541914 8.351435 8.306453 7.464836 6.583039 42 H 4.089996 5.050310 5.125735 4.175709 2.914610 43 H 4.490285 5.728208 6.186988 5.490995 4.177462 21 22 23 24 25 21 C 0.000000 22 C 1.385398 0.000000 23 C 3.811562 2.441396 0.000000 24 C 3.543000 2.235174 1.401971 0.000000 25 C 4.821201 3.618289 2.558349 1.476063 0.000000 26 C 6.044474 4.748543 3.025943 2.514781 1.405540 27 C 7.244351 6.007796 4.413177 3.787170 2.428275 28 C 7.440358 6.354740 5.231561 4.280911 2.805007 29 C 6.490866 5.566604 4.982301 3.770356 2.428696 30 C 5.122636 4.179877 3.805556 2.490037 1.406489 31 C 8.822320 7.771099 6.638307 5.713151 4.237260 32 H 6.658653 7.863957 9.911257 10.066553 11.408501 33 H 4.677816 5.297514 6.638720 7.241391 8.689134 34 H 3.868247 4.605268 6.287980 6.604199 7.973162 35 H 6.061840 7.152308 9.288469 9.011435 10.050117 36 H 1.084056 2.086837 4.471030 3.875945 4.931628 37 H 4.857957 3.503769 1.080613 2.235666 2.944302 38 H 6.228294 4.863972 2.718717 2.750486 2.169610 39 H 8.178882 6.895887 5.065026 4.661451 3.410847 40 H 6.969449 6.206238 5.927382 4.637915 3.411922 41 H 4.493551 3.791638 4.082080 2.681758 2.152865 42 H 2.705377 3.888736 6.095501 5.902994 7.094859 43 H 2.763645 3.461160 5.184428 5.358283 6.673023 26 27 28 29 30 26 C 0.000000 27 C 1.388140 0.000000 28 C 2.417118 1.405711 0.000000 29 C 2.797291 2.434177 1.405871 0.000000 30 C 2.422818 2.796833 2.416553 1.387460 0.000000 31 C 3.725814 2.457425 1.432254 2.459016 3.726170 32 H 12.544908 13.794729 14.018409 13.017131 11.689304 33 H 9.541187 10.894184 11.458598 10.766927 9.397044 34 H 8.991922 10.271802 10.644150 9.805770 8.458732 35 H 11.311847 12.341042 12.247858 11.097261 9.947303 36 H 6.263906 7.337217 7.327471 6.230443 4.929144 37 H 2.890077 4.225777 5.279225 5.315942 4.325421 38 H 1.084111 2.130972 3.391711 3.881278 3.413188 39 H 2.148713 1.084081 2.162011 3.416377 3.880906 40 H 3.881630 3.416333 2.161950 1.084349 2.148848 41 H 3.401668 3.879892 3.400914 2.146200 1.083104 42 H 8.297634 9.448473 9.563868 8.545558 7.258809 43 H 7.680787 8.932726 9.298399 8.490629 7.165118 31 32 33 34 35 31 C 0.000000 32 H 15.378126 0.000000 33 H 12.878809 4.175610 0.000000 34 H 12.031643 5.371136 3.930642 0.000000 35 H 13.457918 6.226238 7.373634 4.277385 0.000000 36 H 8.646881 6.851495 5.462890 4.493009 5.864573 37 H 6.613312 10.749673 7.248786 7.046867 10.225555 38 H 4.586459 12.543284 9.268338 8.914848 11.595477 39 H 2.679977 14.675423 11.607663 11.088321 13.313308 40 H 2.681907 13.359066 11.396447 10.314290 11.207449 41 H 4.602333 10.948781 8.974909 7.902286 9.076605 42 H 10.888184 4.602888 3.846531 4.563334 6.159916 43 H 10.674665 5.150133 2.787559 4.550632 7.268297 36 37 38 39 40 36 H 0.000000 37 H 5.548838 0.000000 38 H 6.619898 2.217620 0.000000 39 H 8.337750 4.666088 2.452069 0.000000 40 H 6.552070 6.340753 4.965587 4.311914 0.000000 41 H 4.121934 4.811244 4.307624 4.963971 2.477476 42 H 2.696609 7.067563 8.467997 10.377722 8.884744 43 H 3.320625 6.012620 7.639610 9.750623 9.025121 41 42 43 41 H 0.000000 42 H 6.528130 0.000000 43 H 6.662563 1.780096 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3093181 0.0577250 0.0546265 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.3670354238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= -0.039698 0.015521 -0.008937 Rot= 0.999999 -0.000189 -0.000071 0.001386 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2028 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1965 1847. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -1754.75174947 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000170202 0.001728371 0.002490995 2 9 -0.001446098 -0.001030810 -0.001191102 3 9 0.001678152 0.001745706 0.002970316 4 8 -0.000094175 0.002145020 0.000808388 5 1 0.000495364 -0.000050806 0.000233978 6 7 0.000569210 -0.001029629 -0.001236531 7 7 0.000139183 0.001551827 0.001048668 8 7 0.000523300 0.000030096 -0.002884719 9 7 -0.000598344 -0.001141596 0.002599745 10 7 -0.000018546 -0.000142803 0.000102575 11 6 -0.000802519 -0.001576235 0.002115502 12 6 -0.000111996 0.000868373 0.000467649 13 6 0.000796085 0.000333660 0.001453706 14 6 -0.001111296 -0.002137302 -0.002524934 15 6 0.002494608 0.000361674 0.002472769 16 6 -0.000423931 -0.000292458 -0.000461210 17 6 0.001263401 0.002910449 0.000850488 18 6 -0.000599338 -0.005600803 -0.000140468 19 6 0.001705479 0.007948954 0.000899278 20 6 -0.004849337 -0.006384083 -0.003398293 21 6 -0.000187197 0.000080944 0.000608756 22 6 0.000382487 -0.001233630 -0.002877803 23 6 0.000194061 -0.002550370 -0.003281731 24 6 0.000256962 0.004084236 0.000184661 25 6 -0.000078571 -0.000111459 0.000272570 26 6 0.000144594 -0.000255007 -0.000567954 27 6 -0.000171325 0.000473645 0.000567427 28 6 0.000130784 -0.000735424 -0.000286880 29 6 -0.000150868 0.000344907 0.000406323 30 6 0.000211880 -0.000617264 -0.000500223 31 6 -0.000028473 0.000444623 0.000039604 32 1 -0.000099978 -0.000042439 0.000201216 33 1 0.000047580 -0.000019859 -0.000208499 34 1 -0.000406950 0.000138176 -0.000176740 35 1 -0.000112133 -0.000033864 -0.000254154 36 1 0.000296614 0.000466637 -0.000382322 37 1 0.000021834 -0.000015559 0.000095421 38 1 -0.000042956 0.000108169 0.000068170 39 1 0.000005939 0.000049244 -0.000045765 40 1 0.000018645 -0.000112599 -0.000014402 41 1 -0.000014042 0.000090492 -0.000004133 42 1 0.000059225 -0.000597085 -0.000184588 43 1 0.000082886 -0.000194121 -0.000335755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948954 RMS 0.001594989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004607025 RMS 0.000797836 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= -9.04D-04 DEPred=-8.50D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4522D-01 Trust test= 1.06D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00362 0.00999 0.01077 0.01079 Eigenvalues --- 0.01314 0.01370 0.01438 0.01496 0.01605 Eigenvalues --- 0.01649 0.01656 0.01732 0.01759 0.01862 Eigenvalues --- 0.01952 0.01999 0.02021 0.02021 0.02085 Eigenvalues --- 0.02093 0.02119 0.02129 0.02129 0.02137 Eigenvalues --- 0.02146 0.02162 0.02166 0.02177 0.02201 Eigenvalues --- 0.02244 0.02251 0.02365 0.02397 0.02421 Eigenvalues --- 0.02457 0.02503 0.04237 0.05470 0.05604 Eigenvalues --- 0.06734 0.07493 0.09421 0.12311 0.12896 Eigenvalues --- 0.15983 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16493 0.17188 0.18292 0.22002 0.22008 Eigenvalues --- 0.22123 0.22969 0.23477 0.23528 0.23662 Eigenvalues --- 0.23832 0.24073 0.24549 0.24960 0.24975 Eigenvalues --- 0.24980 0.24987 0.24989 0.24999 0.24999 Eigenvalues --- 0.25000 0.25422 0.26201 0.26837 0.28324 Eigenvalues --- 0.33032 0.34262 0.34356 0.34995 0.34997 Eigenvalues --- 0.35015 0.35344 0.35384 0.35400 0.35519 Eigenvalues --- 0.35558 0.35623 0.35810 0.35876 0.35936 Eigenvalues --- 0.38617 0.40548 0.41132 0.41564 0.41889 Eigenvalues --- 0.42213 0.42845 0.43774 0.44778 0.44832 Eigenvalues --- 0.45739 0.45973 0.46076 0.46324 0.47192 Eigenvalues --- 0.47687 0.48197 0.50164 0.50551 0.51092 Eigenvalues --- 0.52440 0.52944 0.52984 0.54573 0.55260 Eigenvalues --- 0.58305 0.61776 1.25602 RFO step: Lambda=-2.32074491D-03 EMin= 2.29999646D-03 Quartic linear search produced a step of 0.10193. Iteration 1 RMS(Cart)= 0.10369562 RMS(Int)= 0.00601036 Iteration 2 RMS(Cart)= 0.01077137 RMS(Int)= 0.00010444 Iteration 3 RMS(Cart)= 0.00010234 RMS(Int)= 0.00009095 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38735 -0.00128 -0.00075 -0.01581 -0.01656 3.37079 R2 3.21570 -0.00228 -0.00171 -0.03129 -0.03302 3.18268 R3 2.55746 0.00212 0.00089 0.01669 0.01757 2.57503 R4 2.59680 0.00364 0.00106 0.02285 0.02390 2.62071 R5 1.83240 -0.00048 -0.00047 -0.00755 -0.00802 1.82438 R6 2.68869 -0.00221 -0.00029 -0.01022 -0.01052 2.67818 R7 2.58016 -0.00016 0.00005 0.00030 0.00034 2.58050 R8 2.50198 -0.00043 0.00075 0.00952 0.01026 2.51224 R9 2.57977 -0.00135 0.00019 -0.00046 -0.00027 2.57950 R10 2.50124 0.00025 0.00008 0.00164 0.00173 2.50297 R11 2.55619 -0.00016 -0.00064 -0.00914 -0.00978 2.54640 R12 2.73781 0.00058 0.00044 0.00779 0.00823 2.74605 R13 2.53701 0.00187 0.00024 0.00727 0.00752 2.54453 R14 2.54621 -0.00153 -0.00058 -0.01111 -0.01167 2.53454 R15 2.19950 0.00005 0.00010 0.00144 0.00154 2.20104 R16 2.04404 -0.00022 0.00001 -0.00053 -0.00051 2.04352 R17 2.04058 -0.00010 -0.00012 -0.00203 -0.00215 2.03843 R18 2.94307 0.00100 -0.00001 0.00426 0.00425 2.94732 R19 2.05500 -0.00058 -0.00016 -0.00410 -0.00426 2.05074 R20 2.06416 -0.00006 -0.00036 -0.00521 -0.00557 2.05859 R21 2.98203 -0.00077 0.00013 -0.00172 -0.00159 2.98044 R22 2.80170 -0.00020 -0.00002 -0.00099 -0.00101 2.80069 R23 2.64671 0.00054 -0.00021 -0.00172 -0.00204 2.64468 R24 2.64602 -0.00080 0.00022 0.00103 0.00135 2.64737 R25 2.62732 -0.00019 -0.00015 -0.00277 -0.00312 2.62419 R26 2.04582 -0.00012 -0.00009 -0.00165 -0.00174 2.04408 R27 2.65032 -0.00165 0.00010 -0.00292 -0.00291 2.64741 R28 2.60822 0.00325 0.00115 0.02364 0.02490 2.63313 R29 2.05752 0.00021 0.00007 0.00173 0.00180 2.05932 R30 2.58392 0.00174 0.00044 0.01019 0.01083 2.59475 R31 2.61802 -0.00085 -0.00053 -0.00940 -0.00994 2.60809 R32 2.04857 0.00042 0.00002 0.00158 0.00160 2.05017 R33 2.64934 0.00229 0.00092 0.01841 0.01933 2.66867 R34 2.04206 0.00006 -0.00008 -0.00091 -0.00099 2.04107 R35 2.78935 -0.00012 -0.00005 -0.00105 -0.00110 2.78825 R36 2.65609 -0.00004 0.00010 0.00132 0.00142 2.65751 R37 2.65788 -0.00039 0.00019 0.00155 0.00174 2.65962 R38 2.62320 0.00049 -0.00012 -0.00037 -0.00049 2.62271 R39 2.04867 -0.00012 -0.00026 -0.00394 -0.00420 2.04447 R40 2.65641 -0.00038 0.00013 0.00080 0.00093 2.65734 R41 2.04862 -0.00007 -0.00017 -0.00259 -0.00276 2.04586 R42 2.65671 -0.00002 0.00013 0.00166 0.00179 2.65850 R43 2.70657 0.00024 -0.00018 -0.00182 -0.00200 2.70457 R44 2.62192 0.00037 -0.00022 -0.00215 -0.00237 2.61955 R45 2.04912 -0.00012 -0.00014 -0.00234 -0.00249 2.04664 R46 2.04677 0.00006 -0.00015 -0.00190 -0.00206 2.04471 A1 1.54647 0.00074 -0.00014 0.00113 0.00095 1.54743 A2 1.90718 0.00024 0.00153 0.02257 0.02410 1.93128 A3 1.79335 -0.00158 0.00061 0.00080 0.00141 1.79476 A4 1.79024 -0.00171 0.00082 0.00266 0.00348 1.79372 A5 1.90827 0.00105 -0.00017 0.00226 0.00209 1.91036 A6 2.11247 -0.00019 0.00066 0.00840 0.00906 2.12152 A7 2.26207 -0.00085 -0.00049 -0.01049 -0.01099 2.25108 A8 1.96160 0.00025 -0.00062 -0.00685 -0.00745 1.95415 A9 2.00581 0.00188 -0.00102 -0.00424 -0.00527 2.00054 A10 2.15247 -0.00088 0.00053 0.00277 0.00330 2.15577 A11 2.12489 -0.00100 0.00050 0.00144 0.00194 2.12682 A12 1.92709 0.00037 -0.00023 -0.00146 -0.00170 1.92539 A13 2.21615 -0.00038 0.00046 0.00399 0.00445 2.22060 A14 2.13994 0.00001 -0.00023 -0.00254 -0.00277 2.13717 A15 1.96833 0.00002 -0.00084 -0.01168 -0.01253 1.95580 A16 1.87644 -0.00004 0.00043 0.00674 0.00721 1.88365 A17 1.90750 -0.00032 -0.00006 -0.00632 -0.00639 1.90111 A18 1.91814 0.00022 0.00030 0.00817 0.00848 1.92662 A19 1.88199 0.00008 0.00038 0.00483 0.00513 1.88713 A20 1.91115 0.00003 -0.00022 -0.00177 -0.00201 1.90914 A21 1.82978 -0.00087 0.00001 -0.00299 -0.00303 1.82675 A22 1.94962 0.00051 0.00080 0.01768 0.01846 1.96808 A23 1.95838 0.00046 0.00090 0.01147 0.01235 1.97073 A24 1.92919 0.00146 -0.00028 0.00863 0.00810 1.93729 A25 1.93281 -0.00007 -0.00136 -0.02158 -0.02294 1.90987 A26 1.86543 -0.00140 -0.00009 -0.01292 -0.01311 1.85233 A27 2.09445 0.00102 -0.00026 0.00181 0.00140 2.09585 A28 2.12308 -0.00018 0.00069 0.00923 0.00977 2.13286 A29 2.06417 -0.00082 -0.00043 -0.00945 -0.01001 2.05416 A30 2.08050 -0.00035 -0.00063 -0.01155 -0.01254 2.06796 A31 2.12957 0.00059 0.00006 0.00505 0.00517 2.13474 A32 2.07173 -0.00025 0.00068 0.00747 0.00823 2.07996 A33 2.06482 -0.00028 -0.00048 -0.00770 -0.00812 2.05671 A34 2.09110 -0.00040 0.00020 0.00098 0.00124 2.09234 A35 2.12638 0.00067 0.00038 0.00749 0.00752 2.13390 A36 2.05542 0.00190 0.00162 0.03230 0.03393 2.08935 A37 2.07491 -0.00111 -0.00084 -0.01817 -0.01910 2.05580 A38 2.15158 -0.00080 -0.00066 -0.01338 -0.01413 2.13746 A39 2.11453 -0.00461 -0.00350 -0.06819 -0.07117 2.04336 A40 2.06134 -0.00182 -0.00109 -0.02315 -0.02469 2.03665 A41 2.09962 -0.00138 -0.00147 -0.02632 -0.02824 2.07138 A42 2.12134 0.00323 0.00257 0.05121 0.05382 2.17516 A43 2.24061 -0.00036 0.00010 -0.00060 -0.00053 2.24008 A44 2.03876 -0.00033 -0.00011 -0.00432 -0.00446 2.03431 A45 2.00381 0.00069 0.00002 0.00490 0.00489 2.00871 A46 1.96478 -0.00049 0.00058 0.00594 0.00650 1.97128 A47 2.19140 -0.00021 0.00003 -0.00077 -0.00078 2.19062 A48 2.12585 0.00070 -0.00065 -0.00572 -0.00640 2.11945 A49 1.95267 0.00011 0.00038 0.00541 0.00577 1.95844 A50 2.09660 0.00001 -0.00046 -0.00588 -0.00635 2.09025 A51 2.23382 -0.00011 0.00008 0.00059 0.00066 2.23448 A52 1.99914 -0.00061 -0.00020 -0.00551 -0.00570 1.99344 A53 2.09440 0.00075 0.00050 0.01024 0.01073 2.10513 A54 2.18963 -0.00014 -0.00030 -0.00474 -0.00505 2.18459 A55 2.12108 0.00016 -0.00056 -0.00692 -0.00748 2.11360 A56 2.08531 -0.00022 0.00015 0.00098 0.00113 2.08644 A57 2.07679 0.00007 0.00041 0.00594 0.00635 2.08314 A58 2.10716 -0.00006 -0.00027 -0.00387 -0.00413 2.10302 A59 2.10680 0.00009 0.00039 0.00582 0.00621 2.11300 A60 2.06922 -0.00003 -0.00012 -0.00195 -0.00207 2.06716 A61 2.09090 -0.00004 -0.00028 -0.00393 -0.00421 2.08670 A62 2.09822 0.00003 -0.00026 -0.00340 -0.00366 2.09456 A63 2.09407 0.00001 0.00054 0.00733 0.00787 2.10193 A64 2.09336 0.00007 0.00064 0.00911 0.00976 2.10312 A65 2.09389 0.00009 -0.00024 -0.00280 -0.00303 2.09085 A66 2.09593 -0.00016 -0.00041 -0.00631 -0.00672 2.08921 A67 2.09073 -0.00003 -0.00047 -0.00662 -0.00709 2.08365 A68 2.09337 0.00002 0.00056 0.00768 0.00824 2.10160 A69 2.09908 0.00002 -0.00009 -0.00106 -0.00115 2.09793 A70 2.10742 -0.00001 -0.00004 -0.00063 -0.00067 2.10675 A71 2.07935 0.00007 0.00052 0.00760 0.00812 2.08747 A72 2.09641 -0.00007 -0.00048 -0.00697 -0.00745 2.08896 A73 3.14613 -0.00037 0.00063 -0.01602 -0.01540 3.13074 A74 3.14170 -0.00002 0.00003 -0.00077 -0.00073 3.14097 D1 -0.01313 0.00026 -0.00093 0.00739 0.00648 -0.00665 D2 3.07721 0.00023 -0.00184 -0.00504 -0.00691 3.07030 D3 0.00819 -0.00028 0.00117 -0.00639 -0.00523 0.00297 D4 3.13641 -0.00003 0.00053 0.00270 0.00320 3.13962 D5 -2.92803 -0.00076 -0.00009 -0.01930 -0.01939 -2.94742 D6 -0.83823 0.00074 0.00000 -0.00135 -0.00147 -0.83969 D7 1.25627 -0.00038 0.00105 0.00243 0.00360 1.25987 D8 -0.00007 0.00015 -0.00033 0.00296 0.00264 0.00257 D9 3.13539 0.00003 -0.00020 -0.00154 -0.00174 3.13365 D10 -0.00349 -0.00006 0.00018 0.00003 0.00020 -0.00329 D11 3.13826 -0.00004 0.00058 0.00564 0.00623 -3.13869 D12 -0.00542 0.00013 -0.00020 0.00428 0.00410 -0.00132 D13 -3.12026 0.00008 -0.00031 -0.00145 -0.00180 -3.12206 D14 0.00342 -0.00018 0.00033 -0.00455 -0.00423 -0.00081 D15 -3.13214 -0.00006 0.00020 -0.00014 0.00006 -3.13208 D16 0.00586 -0.00004 0.00001 -0.00282 -0.00281 0.00305 D17 -3.13589 -0.00005 -0.00038 -0.00813 -0.00849 3.13881 D18 3.11770 0.00004 0.00016 0.00396 0.00409 3.12179 D19 -0.02404 0.00002 -0.00023 -0.00135 -0.00160 -0.02564 D20 1.79603 0.00018 -0.00015 0.00583 0.00565 1.80168 D21 -0.32117 -0.00008 -0.00029 -0.00169 -0.00199 -0.32316 D22 -2.39411 0.00008 -0.00025 0.00006 -0.00016 -2.39428 D23 -1.31280 0.00009 -0.00030 -0.00149 -0.00182 -1.31462 D24 2.85319 -0.00018 -0.00045 -0.00902 -0.00946 2.84373 D25 0.78024 -0.00002 -0.00040 -0.00727 -0.00764 0.77261 D26 0.01454 -0.00015 0.00042 -0.00639 -0.00597 0.00857 D27 -3.07799 -0.00010 0.00127 0.00536 0.00663 -3.07135 D28 -0.00838 -0.00008 0.00050 0.00151 0.00201 -0.00637 D29 3.13890 0.00002 0.00006 0.00359 0.00365 -3.14064 D30 1.13058 0.00012 0.00019 -0.00393 -0.00378 1.12679 D31 -0.97283 -0.00075 -0.00062 -0.02779 -0.02841 -1.00124 D32 -3.03681 0.00011 0.00054 -0.00364 -0.00303 -3.03984 D33 -3.05927 0.00023 0.00040 0.00257 0.00290 -3.05637 D34 1.12051 -0.00063 -0.00041 -0.02128 -0.02173 1.09879 D35 -0.94347 0.00022 0.00075 0.00287 0.00365 -0.93982 D36 -0.97710 0.00045 0.00053 0.00799 0.00849 -0.96861 D37 -3.08050 -0.00042 -0.00028 -0.01587 -0.01614 -3.09664 D38 1.13870 0.00044 0.00088 0.00828 0.00924 1.14794 D39 0.00356 -0.00070 0.00654 -0.15896 -0.15245 -0.14889 D40 -3.07860 -0.00112 0.00661 -0.19053 -0.18407 3.02051 D41 2.03378 -0.00054 0.00687 -0.14636 -0.13936 1.89443 D42 -1.04838 -0.00096 0.00694 -0.17794 -0.17098 -1.21936 D43 -2.14471 -0.00064 0.00500 -0.17551 -0.17045 -2.31516 D44 1.05631 -0.00106 0.00506 -0.20709 -0.20207 0.85424 D45 0.13575 -0.00042 0.00038 -0.01329 -0.01295 0.12280 D46 -3.00825 -0.00038 -0.00087 -0.02530 -0.02619 -3.03444 D47 -1.90224 0.00042 0.00067 -0.00278 -0.00196 -1.90420 D48 1.23695 0.00046 -0.00058 -0.01480 -0.01520 1.22175 D49 2.27857 -0.00045 0.00187 0.00712 0.00885 2.28742 D50 -0.86543 -0.00042 0.00061 -0.00489 -0.00439 -0.86982 D51 -3.11167 0.00001 -0.00061 -0.01354 -0.01421 -3.12588 D52 -0.02735 -0.00005 0.00130 0.00674 0.00798 -0.01937 D53 -0.02752 0.00043 -0.00064 0.01760 0.01666 -0.01086 D54 3.05680 0.00038 0.00127 0.03788 0.03885 3.09565 D55 0.05751 -0.00072 -0.00025 -0.03230 -0.03266 0.02485 D56 -3.12916 0.00015 0.00010 0.01122 0.01116 -3.11800 D57 -3.02565 -0.00120 -0.00019 -0.06370 -0.06392 -3.08957 D58 0.07086 -0.00033 0.00017 -0.02018 -0.02010 0.05077 D59 3.13638 0.00003 -0.00137 -0.01807 -0.01952 3.11686 D60 -0.05057 -0.00008 0.00080 0.00162 0.00220 -0.04836 D61 0.05015 0.00006 -0.00319 -0.03762 -0.04092 0.00923 D62 -3.13679 -0.00006 -0.00102 -0.01793 -0.01920 3.12719 D63 -3.10207 -0.00029 0.00197 0.00575 0.00757 -3.09449 D64 0.09194 -0.00014 -0.00014 -0.00917 -0.00935 0.08258 D65 0.08554 -0.00017 -0.00021 -0.01402 -0.01434 0.07120 D66 -3.00364 -0.00002 -0.00231 -0.02893 -0.03127 -3.03491 D67 -0.04205 0.00024 -0.00035 0.01073 0.01039 -0.03166 D68 3.04464 0.00008 0.00186 0.02629 0.02808 3.07272 D69 3.05989 0.00086 0.00075 0.05094 0.05153 3.11142 D70 -0.03564 -0.00001 0.00037 0.00634 0.00676 -0.02889 D71 0.06733 0.00005 0.00027 0.00584 0.00607 0.07340 D72 -3.12996 -0.00001 -0.00069 -0.00733 -0.00801 -3.13797 D73 -3.07190 0.00002 0.00150 0.01767 0.01916 -3.05274 D74 0.01399 -0.00005 0.00055 0.00449 0.00508 0.01907 D75 -0.00194 0.00028 -0.00122 0.00438 0.00315 0.00121 D76 3.13361 0.00018 -0.00075 0.00223 0.00149 3.13510 D77 -3.12886 0.00000 -0.00053 -0.00553 -0.00608 -3.13493 D78 0.00670 -0.00010 -0.00005 -0.00768 -0.00774 -0.00105 D79 -3.07847 -0.00008 0.00001 -0.00578 -0.00577 -3.08424 D80 0.06282 -0.00007 0.00002 -0.00524 -0.00522 0.05761 D81 0.06947 0.00003 -0.00049 -0.00347 -0.00395 0.06551 D82 -3.07243 0.00004 -0.00047 -0.00292 -0.00339 -3.07582 D83 -3.13940 0.00000 -0.00005 -0.00050 -0.00055 -3.13995 D84 0.00739 -0.00000 -0.00016 -0.00210 -0.00226 0.00513 D85 0.00249 -0.00001 -0.00006 -0.00104 -0.00110 0.00139 D86 -3.13390 -0.00001 -0.00018 -0.00264 -0.00282 -3.13672 D87 3.13984 -0.00001 0.00007 0.00057 0.00065 3.14049 D88 -0.00106 0.00000 0.00009 0.00109 0.00118 0.00012 D89 -0.00205 -0.00000 0.00009 0.00110 0.00119 -0.00085 D90 3.14024 0.00001 0.00010 0.00162 0.00172 -3.14122 D91 -0.00110 0.00001 -0.00000 0.00025 0.00025 -0.00085 D92 -3.14083 0.00000 -0.00004 -0.00035 -0.00038 -3.14121 D93 3.13541 0.00001 0.00011 0.00183 0.00194 3.13735 D94 -0.00432 0.00001 0.00008 0.00123 0.00131 -0.00301 D95 -0.00078 0.00000 0.00004 0.00050 0.00054 -0.00023 D96 3.14145 -0.00000 -0.00001 -0.00017 -0.00018 3.14127 D97 3.13896 0.00000 0.00007 0.00109 0.00116 3.14012 D98 -0.00200 0.00000 0.00002 0.00042 0.00044 -0.00156 D99 0.00122 -0.00001 -0.00001 -0.00044 -0.00045 0.00076 D100 -3.14105 -0.00000 -0.00003 -0.00036 -0.00038 -3.14144 D101 -3.14101 -0.00001 0.00004 0.00023 0.00027 -3.14074 D102 -0.00009 -0.00000 0.00003 0.00031 0.00034 0.00025 D103 0.00021 0.00001 -0.00005 -0.00037 -0.00042 -0.00021 D104 3.14110 -0.00000 -0.00007 -0.00088 -0.00095 3.14016 D105 -3.14070 0.00000 -0.00004 -0.00046 -0.00050 -3.14120 D106 0.00019 -0.00001 -0.00006 -0.00097 -0.00102 -0.00083 Item Value Threshold Converged? Maximum Force 0.004607 0.000002 NO RMS Force 0.000798 0.000001 NO Maximum Displacement 0.702134 0.000006 NO RMS Displacement 0.108846 0.000004 NO Predicted change in Energy=-1.425749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.158310 5.330621 7.734118 2 9 0 -0.130941 7.512078 1.168102 3 9 0 2.625364 10.153125 5.072525 4 8 0 2.657920 5.893393 4.996323 5 1 0 1.718888 5.670883 4.969069 6 7 0 5.242094 6.015658 1.683955 7 7 0 4.967377 8.095349 2.535775 8 7 0 4.742564 7.152229 3.496628 9 7 0 1.839933 7.731151 8.735960 10 7 0 -0.005151 9.151245 15.999156 11 6 0 5.261763 7.364381 1.471183 12 6 0 4.909145 5.924104 2.967747 13 6 0 4.357990 7.520725 4.848642 14 6 0 2.836538 7.294962 5.106965 15 6 0 1.961681 8.105014 4.074524 16 6 0 1.264063 7.431383 3.065486 17 6 0 0.519184 8.178894 2.162840 18 6 0 0.399021 9.570987 2.264317 19 6 0 1.109895 10.255644 3.247901 20 6 0 1.875511 9.502981 4.103868 21 6 0 2.481195 7.817929 6.447392 22 6 0 2.144810 7.107817 7.582016 23 6 0 1.760284 5.506344 9.361151 24 6 0 1.627681 6.861714 9.734909 25 6 0 1.278627 7.340390 11.086231 26 6 0 1.121003 6.442247 12.156814 27 6 0 0.790604 6.906130 13.422461 28 6 0 0.614093 8.285455 13.631535 29 6 0 0.770193 9.194386 12.569173 30 6 0 1.099680 8.718385 11.309638 31 6 0 0.272937 8.769356 14.934520 32 1 0 5.505906 7.815178 0.519042 33 1 0 4.784409 5.022697 3.546951 34 1 0 1.311874 6.357206 2.947627 35 1 0 -0.283866 10.073248 1.579523 36 1 0 2.497032 8.896072 6.567254 37 1 0 1.633691 4.630096 9.979826 38 1 0 1.256420 5.377980 12.017254 39 1 0 0.671538 6.207760 14.241100 40 1 0 0.634057 10.256449 12.731812 41 1 0 1.219635 9.412973 10.488714 42 1 0 4.615744 8.564458 4.996466 43 1 0 4.916303 6.906924 5.554501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.287797 0.000000 3 F 5.527997 5.460482 0.000000 4 O 2.839339 5.005313 4.260538 0.000000 5 H 2.820349 4.610771 4.574155 0.965420 0.000000 6 N 6.825209 5.601329 5.953848 4.202938 4.829474 7 N 6.523599 5.310704 4.019274 4.029453 4.727751 8 N 5.287054 5.413185 3.996419 2.859981 3.674926 9 N 2.620609 7.823350 4.461347 4.246333 4.295210 10 N 9.358877 14.921892 11.283379 11.779979 11.693933 11 C 7.279557 5.403233 5.262828 4.622814 5.258812 12 C 5.535125 5.582369 5.246938 3.030524 3.774540 13 C 4.238056 5.804908 3.159374 2.358020 3.225101 14 C 3.349710 4.936366 2.866160 1.417231 1.976307 15 C 4.596580 3.630141 2.373024 2.495141 2.604640 16 C 5.197019 2.356398 3.645439 2.834852 2.632462 17 C 6.468271 1.362648 4.098763 4.222125 3.950232 18 C 7.141045 2.391998 3.630637 5.107953 4.926311 19 C 6.743972 3.659562 2.374113 4.947989 4.934909 20 C 5.537804 4.075324 1.386818 3.799706 3.931676 21 C 2.818974 5.898110 2.713703 2.416748 2.715945 22 C 1.783743 6.817680 3.975221 2.902399 3.012256 23 C 1.684204 8.644406 6.382260 4.472951 4.395359 24 C 2.574680 8.769601 5.793667 4.945022 4.913210 25 C 4.006205 10.019264 6.774204 6.409621 6.356159 26 C 4.676747 11.111422 8.137621 7.344113 7.253700 27 C 6.058885 12.303891 9.144985 8.689782 8.593450 28 C 6.774598 12.509610 8.988329 9.190543 9.115639 29 C 6.342973 11.559698 7.782067 8.473968 8.430699 30 C 5.038054 10.286903 6.579344 7.089898 7.062118 31 C 8.199105 13.829611 10.232677 10.617301 10.535726 32 H 8.332871 5.682182 5.873476 5.643609 6.224327 33 H 4.952129 6.001384 5.771494 2.716753 3.440928 34 H 4.967980 2.565571 4.544166 2.494818 2.173229 35 H 8.144677 2.598508 4.546544 6.148155 5.906002 36 H 3.766794 6.162184 1.957260 3.392608 3.682600 37 H 2.410221 9.437490 7.454452 5.242162 5.118416 38 H 4.377317 11.143754 8.538459 7.177975 7.069412 39 H 6.732063 13.162389 10.170846 9.460996 9.346430 40 H 7.180813 11.909500 7.914585 9.108792 9.080995 41 H 5.013433 9.607876 5.644378 6.680006 6.687225 42 H 4.898104 6.188286 2.547795 3.311746 4.094545 43 H 3.852530 6.714267 4.002315 2.537538 3.477641 6 7 8 9 10 6 N 0.000000 7 N 2.264107 0.000000 8 N 2.197067 1.365011 0.000000 9 N 8.015509 6.953836 6.017559 0.000000 10 N 15.565683 14.391094 13.522207 7.627255 0.000000 11 C 1.365544 1.324513 2.101667 8.038683 15.556197 12 C 1.329420 2.214564 1.347499 6.779216 14.296237 13 C 3.614154 2.459858 1.453145 4.636392 12.084269 14 C 4.374965 3.433965 2.499299 3.788546 11.408804 15 C 4.565232 3.376693 2.995843 4.677989 12.130947 16 C 4.442706 3.799471 3.516217 5.707518 13.109106 17 C 5.216781 4.464581 4.546424 6.719432 13.880348 18 C 6.035937 4.808438 5.122045 6.880653 13.747195 19 C 6.123600 4.478188 4.784280 6.084802 12.847472 20 C 5.417682 3.741655 3.756963 4.959528 12.048174 21 C 5.793192 4.643147 3.776765 2.378295 9.959711 22 C 6.750786 5.865719 4.841560 1.346507 8.924471 23 C 8.445221 7.973340 6.782003 2.312352 7.775935 24 C 8.865532 8.031373 6.978757 1.341220 6.866504 25 C 10.289159 9.342759 8.344839 2.447761 5.391114 26 C 11.262600 10.492461 9.413746 3.725638 4.834303 27 C 12.585755 11.720905 10.686474 4.872889 3.509007 28 C 13.012111 11.920701 11.002037 5.077065 2.595898 29 C 12.189757 10.931299 10.112428 4.240156 3.516789 30 C 10.822112 9.608743 8.761654 2.854195 4.837313 31 C 14.417103 13.274823 12.386204 6.477306 1.164741 32 H 2.159836 2.106115 3.144553 8.998009 16.486078 33 H 2.160139 3.239930 2.130537 6.552212 13.965752 34 H 4.142481 4.068595 3.564140 5.972551 13.412070 35 H 6.856470 5.692281 6.121491 7.823716 14.451768 36 H 6.299108 4.795475 4.184752 2.547961 9.761497 37 H 9.152149 8.862016 7.619586 3.347578 7.704475 38 H 11.093661 10.538204 9.375619 4.079803 5.628911 39 H 13.364459 12.610783 11.528614 5.830303 3.494678 40 H 12.699349 11.287480 10.573772 4.878330 3.507934 41 H 10.258933 8.889935 8.149311 2.507079 5.650980 42 H 4.226277 2.529566 2.063974 4.731104 11.948062 43 H 3.985175 3.244637 2.079712 4.501676 11.762164 11 12 13 14 15 11 C 0.000000 12 C 2.106760 0.000000 13 C 3.499783 2.527991 0.000000 14 C 4.370978 3.278904 1.559653 0.000000 15 C 4.268075 3.829996 2.585141 1.577179 0.000000 16 C 4.304404 3.945639 3.572116 2.580490 1.399502 17 C 4.861469 5.000371 4.731084 3.849590 2.395995 18 C 5.398558 5.842584 5.153227 4.382057 2.804966 19 C 5.362288 5.768451 4.537871 3.899109 2.456431 20 C 4.792843 4.827222 3.262933 2.608663 1.400928 21 C 5.718384 4.646444 2.483282 1.482062 2.445980 22 C 6.864656 5.507650 3.541185 2.576701 3.651088 23 C 8.829737 7.139011 5.582880 4.738732 5.894241 24 C 9.041482 7.579024 5.635999 4.802802 5.804938 25 C 10.407454 9.005350 6.958629 6.179059 7.086272 26 C 11.496910 9.952761 8.065394 7.305516 8.294272 27 C 12.768489 11.279530 9.306682 8.572310 9.496982 28 C 13.050800 11.736262 9.578141 8.865023 9.653238 29 C 12.111503 10.955047 8.676406 7.972586 8.646701 30 C 10.768076 9.586824 7.334538 6.596663 7.312055 31 C 14.426496 13.145096 10.953158 10.262881 11.010573 32 H 1.081387 3.150943 4.488859 5.333403 5.028617 33 H 3.165464 1.078690 2.848926 3.375061 4.212696 34 H 4.335425 3.623305 3.774448 2.804769 2.178756 35 H 6.172820 6.790429 6.224897 5.467965 3.891202 36 H 5.996645 5.254268 2.882424 2.193458 2.669471 37 H 9.645528 7.846802 6.488958 5.682704 6.859681 38 H 11.454614 9.774162 8.099388 7.343275 8.427400 39 H 13.619057 12.046836 10.175071 9.449955 10.422251 40 H 12.513253 11.505763 9.137627 8.471105 9.018864 41 H 10.092145 9.074670 6.726090 6.005295 6.588113 42 H 3.779569 3.342642 1.085204 2.188471 2.846949 43 H 4.123360 2.767180 1.089358 2.162472 3.515046 16 17 18 19 20 16 C 0.000000 17 C 1.388664 0.000000 18 C 2.442964 1.400949 0.000000 19 C 2.834342 2.416441 1.393390 0.000000 20 C 2.396586 2.713010 2.359787 1.373080 0.000000 21 C 3.614986 4.726222 4.990670 4.249667 2.949298 22 C 4.612966 5.758241 6.114975 5.455678 4.231649 23 C 6.602077 7.778081 8.290924 7.768570 6.604953 24 C 6.703577 7.765305 8.041114 7.339492 6.224655 25 C 8.021275 8.994818 9.141961 8.364604 7.333925 26 C 9.146098 10.161578 10.400567 9.690762 8.647966 27 C 10.381088 11.334579 11.478632 10.716476 9.734312 28 C 10.620419 11.469583 11.441700 10.580516 9.687620 29 C 9.678437 10.458776 10.318413 9.387639 8.542736 30 C 8.345624 9.181065 9.112392 8.207002 7.289762 31 C 11.985261 12.787693 12.696163 11.810445 10.973125 32 H 4.962349 5.263246 5.675308 5.720792 5.373958 33 H 4.292600 5.483566 6.446993 6.401189 5.370735 34 H 1.081681 2.136071 3.410074 3.915199 3.398600 35 H 3.403471 2.138627 1.089745 2.181587 3.370524 36 H 3.990978 4.881095 4.834504 3.845866 2.612067 37 H 7.469400 8.656868 9.244777 8.788627 7.637432 38 H 9.184263 10.271228 10.650644 10.035668 8.945423 39 H 11.258006 12.238993 12.443026 11.722967 10.727139 40 H 10.090380 10.771844 10.492548 9.495841 8.749305 41 H 7.683293 8.445933 8.266746 7.290509 6.419076 42 H 4.030671 4.995989 5.124304 4.267150 3.030913 43 H 4.450743 5.697011 6.190992 5.569836 4.253265 21 22 23 24 25 21 C 0.000000 22 C 1.380140 0.000000 23 C 3.788552 2.424437 0.000000 24 C 3.528541 2.227765 1.412199 0.000000 25 C 4.815915 3.617165 2.563517 1.475480 0.000000 26 C 6.028277 4.734970 3.016674 2.509641 1.406291 27 C 7.234712 5.998779 4.403852 3.781628 2.425844 28 C 7.437510 6.350323 5.222393 4.270608 2.795233 29 C 6.503719 5.578089 4.987317 3.769575 2.427946 30 C 5.134281 4.193017 3.814473 2.491141 1.407410 31 C 8.821165 7.766848 6.627359 5.701787 4.226427 32 H 6.655390 7.853849 9.876401 10.044000 11.391260 33 H 4.640116 5.253281 6.571467 7.185941 8.631510 34 H 3.968549 4.768098 6.485239 6.813329 8.197843 35 H 6.035576 7.121950 9.251426 8.970969 10.014359 36 H 1.084901 2.086063 4.454089 3.863732 4.932120 37 H 4.833076 3.485661 1.080090 2.245026 2.948881 38 H 6.202966 4.842820 2.706518 2.747435 2.172177 39 H 8.161457 6.879246 5.048886 4.652700 3.406553 40 H 6.989438 6.222271 5.932389 4.636048 3.409810 41 H 4.524156 3.823426 4.101883 2.691402 2.157801 42 H 2.686781 3.861657 6.046172 5.854973 7.051237 43 H 2.748988 3.439819 5.139326 5.319106 6.634804 26 27 28 29 30 26 C 0.000000 27 C 1.387880 0.000000 28 C 2.414369 1.406203 0.000000 29 C 2.804885 2.442261 1.406818 0.000000 30 C 2.428779 2.800682 2.411312 1.386205 0.000000 31 C 3.721599 2.454774 1.431194 2.454136 3.718315 32 H 12.511997 13.768031 14.003159 13.020555 11.690491 33 H 9.463901 10.817740 11.390170 10.719954 9.353858 34 H 9.211557 10.502151 10.878921 10.045753 8.691572 35 H 11.271065 12.306108 12.216936 11.075009 9.920937 36 H 6.257627 7.339321 7.336374 6.252519 4.947158 37 H 2.878545 4.212228 5.266518 5.318185 4.332168 38 H 1.081887 2.127636 3.387020 3.886643 3.418128 39 H 2.145052 1.082620 2.166030 3.424180 3.883299 40 H 3.887914 3.424346 2.166729 1.083034 2.145932 41 H 3.408445 3.882680 3.393420 2.139646 1.082015 42 H 8.245459 9.401019 9.521317 8.516512 7.227901 43 H 7.629598 8.884041 9.254612 8.463352 7.139301 31 32 33 34 35 31 C 0.000000 32 H 15.365560 0.000000 33 H 12.808886 4.181715 0.000000 34 H 12.271245 5.060990 3.768103 0.000000 35 H 13.430045 6.304361 7.420664 4.269317 0.000000 36 H 8.658741 6.841237 5.418243 4.577350 5.830660 37 H 6.598039 10.707251 7.173774 7.248330 10.191664 38 H 4.580296 12.498278 9.182536 9.122504 11.548344 39 H 2.683559 14.637274 11.518894 11.312599 13.272917 40 H 2.682121 13.373350 11.356904 10.554327 11.191501 41 H 4.590824 10.969022 8.953782 8.137212 9.059259 42 H 10.847437 4.626136 3.830615 4.470487 6.161016 43 H 10.630817 5.150573 2.756440 4.482174 7.271026 36 37 38 39 40 36 H 0.000000 37 H 5.530782 0.000000 38 H 6.604437 2.202902 0.000000 39 H 8.333508 4.644698 2.444609 0.000000 40 H 6.582027 6.342598 4.969647 4.321023 0.000000 41 H 4.156535 4.827662 4.314969 4.965299 2.466950 42 H 2.658249 7.014679 8.410123 10.323471 8.862971 43 H 3.291695 5.961794 7.582849 9.693496 9.003930 41 42 43 41 H 0.000000 42 H 6.512936 0.000000 43 H 6.655231 1.774587 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144277 0.0581463 0.0545882 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2789.9474644633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.10D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.020177 0.008129 -0.004813 Rot= 0.999999 -0.000524 0.000176 -0.001068 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3041 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2978 2928. Error on total polarization charges = 0.01044 SCF Done: E(RB3LYP) = -1754.74966691 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000449299 -0.000487649 -0.002519012 2 9 -0.000111179 0.002028988 0.002528933 3 9 0.004832819 0.005139416 -0.003482836 4 8 0.003759478 0.000855316 0.000130889 5 1 -0.004562716 0.001066708 -0.001040056 6 7 -0.000407984 -0.002275385 0.001809014 7 7 -0.000811441 0.004011835 0.001414153 8 7 0.001286174 0.003667209 -0.000521319 9 7 -0.000577724 -0.002367219 0.001960512 10 7 0.000465723 -0.000187552 -0.001891421 11 6 -0.001270706 -0.003477745 0.005971216 12 6 0.002153298 -0.000547472 -0.006272950 13 6 -0.001027073 -0.000776764 -0.004848607 14 6 -0.001836372 0.004325150 -0.000546667 15 6 0.000319501 0.000601370 0.001678760 16 6 -0.000021271 -0.000645365 0.000298366 17 6 0.000090550 0.001536770 -0.002802692 18 6 0.000444576 -0.001383697 -0.001775208 19 6 -0.001624847 -0.003918160 -0.001262169 20 6 -0.001000268 -0.001934426 0.001159562 21 6 -0.000239470 -0.002705533 0.005295068 22 6 0.002002124 0.001926304 -0.003726233 23 6 -0.001097295 -0.000068723 0.003603060 24 6 -0.000290771 -0.000015490 0.000815034 25 6 0.000220821 -0.000792758 -0.000625729 26 6 -0.000237885 0.002694573 -0.000317460 27 6 0.000103901 0.001965287 -0.001268163 28 6 -0.000261506 0.000772492 0.000835214 29 6 0.000173990 -0.003015375 0.000467426 30 6 0.000334369 -0.001455919 -0.000628737 31 6 -0.000828284 0.000046201 0.003532738 32 1 -0.000142098 -0.000025780 0.000116256 33 1 -0.000098047 -0.001036804 -0.000571756 34 1 0.000728386 -0.000821372 0.000175515 35 1 -0.000189648 0.000093369 -0.000123512 36 1 -0.001117775 -0.003229868 0.000567959 37 1 -0.000307649 0.000029841 0.001022509 38 1 0.000307476 -0.001103750 -0.000569978 39 1 -0.000268446 0.000159241 0.001173934 40 1 -0.000230652 0.000453430 0.000782038 41 1 0.000341130 -0.000202185 -0.001296834 42 1 -0.000211433 0.002143177 -0.000461225 43 1 0.000758925 -0.001041685 0.001214407 ------------------------------------------------------------------- Cartesian Forces: Max 0.006272950 RMS 0.001972194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012579586 RMS 0.002355662 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.08D-03 DEPred=-1.43D-03 R=-1.46D+00 Trust test=-1.46D+00 RLast= 4.64D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00813 0.01013 0.01077 0.01079 Eigenvalues --- 0.01358 0.01390 0.01457 0.01497 0.01601 Eigenvalues --- 0.01649 0.01669 0.01734 0.01758 0.01869 Eigenvalues --- 0.01960 0.02020 0.02021 0.02050 0.02085 Eigenvalues --- 0.02092 0.02128 0.02129 0.02134 0.02141 Eigenvalues --- 0.02160 0.02162 0.02165 0.02170 0.02237 Eigenvalues --- 0.02246 0.02261 0.02387 0.02398 0.02451 Eigenvalues --- 0.02489 0.03303 0.04335 0.05464 0.06591 Eigenvalues --- 0.06902 0.07308 0.09292 0.11205 0.12804 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16080 Eigenvalues --- 0.16315 0.16995 0.19445 0.22001 0.22040 Eigenvalues --- 0.22136 0.22973 0.23484 0.23533 0.23664 Eigenvalues --- 0.23819 0.24072 0.24610 0.24967 0.24993 Eigenvalues --- 0.24994 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25420 0.26197 0.26716 0.27626 0.31090 Eigenvalues --- 0.33216 0.34351 0.34682 0.34993 0.34996 Eigenvalues --- 0.35123 0.35353 0.35386 0.35406 0.35541 Eigenvalues --- 0.35621 0.35807 0.35871 0.35933 0.36279 Eigenvalues --- 0.38632 0.40560 0.41100 0.41201 0.41929 Eigenvalues --- 0.42505 0.42940 0.43806 0.44777 0.44896 Eigenvalues --- 0.45733 0.45910 0.46074 0.46266 0.47082 Eigenvalues --- 0.47699 0.48052 0.50124 0.50506 0.51064 Eigenvalues --- 0.52462 0.52967 0.53248 0.54503 0.55348 Eigenvalues --- 0.58403 0.61958 1.25642 RFO step: Lambda=-6.92045721D-04 EMin= 2.29968640D-03 Quartic linear search produced a step of -0.70965. Iteration 1 RMS(Cart)= 0.08689218 RMS(Int)= 0.00378484 Iteration 2 RMS(Cart)= 0.00613657 RMS(Int)= 0.00005484 Iteration 3 RMS(Cart)= 0.00002732 RMS(Int)= 0.00005289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37079 0.00159 0.01175 -0.00689 0.00487 3.37566 R2 3.18268 0.00438 0.02343 -0.01114 0.01229 3.19498 R3 2.57503 -0.00278 -0.01247 0.00662 -0.00586 2.56917 R4 2.62071 0.00259 -0.01696 0.01401 -0.00296 2.61775 R5 1.82438 0.00422 0.00569 -0.00068 0.00502 1.82939 R6 2.67818 -0.00173 0.00746 -0.00852 -0.00105 2.67712 R7 2.58050 -0.00042 -0.00024 -0.00051 -0.00075 2.57976 R8 2.51224 -0.00563 -0.00728 -0.00039 -0.00768 2.50456 R9 2.57950 -0.00276 0.00019 -0.00368 -0.00349 2.57601 R10 2.50297 -0.00015 -0.00123 0.00070 -0.00052 2.50245 R11 2.54640 0.00406 0.00694 -0.00067 0.00626 2.55266 R12 2.74605 -0.00170 -0.00584 0.00227 -0.00357 2.74248 R13 2.54453 0.00202 -0.00534 0.00592 0.00058 2.54511 R14 2.53454 0.00086 0.00828 -0.00507 0.00322 2.53775 R15 2.20104 -0.00190 -0.00109 0.00002 -0.00108 2.19997 R16 2.04352 -0.00015 0.00037 -0.00076 -0.00040 2.04313 R17 2.03843 0.00057 0.00153 -0.00037 0.00116 2.03959 R18 2.94732 0.00068 -0.00302 0.00502 0.00200 2.94932 R19 2.05074 0.00195 0.00302 -0.00097 0.00205 2.05279 R20 2.05859 0.00176 0.00395 -0.00022 0.00373 2.06232 R21 2.98044 0.00079 0.00113 -0.00208 -0.00095 2.97948 R22 2.80069 0.00410 0.00072 0.00270 0.00342 2.80411 R23 2.64468 0.00179 0.00145 0.00148 0.00300 2.64767 R24 2.64737 0.00216 -0.00096 0.00055 -0.00044 2.64693 R25 2.62419 0.00079 0.00222 -0.00105 0.00126 2.62545 R26 2.04408 0.00083 0.00124 -0.00008 0.00115 2.04523 R27 2.64741 -0.00444 0.00206 -0.00696 -0.00487 2.64254 R28 2.63313 -0.00148 -0.01767 0.01153 -0.00622 2.62691 R29 2.05932 0.00024 -0.00128 0.00120 -0.00008 2.05924 R30 2.59475 0.00124 -0.00768 0.00681 -0.00097 2.59378 R31 2.60809 0.00188 0.00705 -0.00310 0.00395 2.61204 R32 2.05017 -0.00316 -0.00113 -0.00115 -0.00228 2.04788 R33 2.66867 -0.00098 -0.01372 0.00885 -0.00487 2.66380 R34 2.04107 0.00060 0.00070 0.00036 0.00106 2.04213 R35 2.78825 -0.00007 0.00078 -0.00065 0.00013 2.78839 R36 2.65751 -0.00079 -0.00101 -0.00017 -0.00118 2.65632 R37 2.65962 -0.00179 -0.00124 -0.00141 -0.00264 2.65698 R38 2.62271 0.00155 0.00035 0.00168 0.00202 2.62474 R39 2.04447 0.00120 0.00298 -0.00047 0.00251 2.04698 R40 2.65734 -0.00145 -0.00066 -0.00139 -0.00205 2.65529 R41 2.04586 0.00081 0.00196 -0.00026 0.00170 2.04755 R42 2.65850 -0.00080 -0.00127 -0.00007 -0.00134 2.65716 R43 2.70457 0.00153 0.00142 0.00104 0.00246 2.70703 R44 2.61955 0.00202 0.00168 0.00121 0.00289 2.62244 R45 2.04664 0.00059 0.00176 -0.00048 0.00128 2.04792 R46 2.04471 0.00089 0.00146 0.00029 0.00175 2.04646 A1 1.54743 0.00172 -0.00068 0.00453 0.00382 1.55125 A2 1.93128 -0.00368 -0.01710 0.00146 -0.01564 1.91564 A3 1.79476 -0.00241 -0.00100 -0.00847 -0.00947 1.78529 A4 1.79372 -0.00419 -0.00247 -0.00990 -0.01236 1.78136 A5 1.91036 0.00131 -0.00148 0.00568 0.00420 1.91456 A6 2.12152 -0.00263 -0.00643 -0.00116 -0.00757 2.11395 A7 2.25108 0.00132 0.00780 -0.00441 0.00340 2.25448 A8 1.95415 0.00309 0.00528 0.00271 0.00796 1.96211 A9 2.00054 0.00466 0.00374 0.01110 0.01484 2.01539 A10 2.15577 -0.00229 -0.00234 -0.00499 -0.00733 2.14844 A11 2.12682 -0.00237 -0.00137 -0.00615 -0.00752 2.11930 A12 1.92539 0.00063 0.00120 0.00158 0.00278 1.92817 A13 2.22060 -0.00134 -0.00316 -0.00264 -0.00579 2.21482 A14 2.13717 0.00071 0.00197 0.00105 0.00302 2.14019 A15 1.95580 0.00323 0.00889 0.00058 0.00947 1.96527 A16 1.88365 -0.00131 -0.00512 -0.00058 -0.00571 1.87793 A17 1.90111 -0.00063 0.00453 -0.00490 -0.00037 1.90074 A18 1.92662 -0.00139 -0.00602 0.00197 -0.00404 1.92258 A19 1.88713 -0.00067 -0.00364 0.00168 -0.00192 1.88521 A20 1.90914 0.00076 0.00142 0.00117 0.00260 1.91174 A21 1.82675 0.00449 0.00215 -0.00183 0.00041 1.82716 A22 1.96808 -0.00410 -0.01310 -0.00288 -0.01591 1.95217 A23 1.97073 -0.00541 -0.00876 -0.01013 -0.01880 1.95193 A24 1.93729 -0.00418 -0.00575 0.00799 0.00216 1.93945 A25 1.90987 -0.00013 0.01628 -0.00285 0.01329 1.92316 A26 1.85233 0.00891 0.00930 0.00961 0.01878 1.87111 A27 2.09585 -0.01061 -0.00099 -0.00865 -0.00962 2.08623 A28 2.13286 0.01258 -0.00693 0.01649 0.00958 2.14243 A29 2.05416 -0.00200 0.00710 -0.00767 -0.00040 2.05376 A30 2.06796 0.00240 0.00890 -0.00267 0.00650 2.07446 A31 2.13474 -0.00183 -0.00367 0.00213 -0.00160 2.13314 A32 2.07996 -0.00056 -0.00584 0.00092 -0.00499 2.07497 A33 2.05671 0.00121 0.00576 -0.00131 0.00434 2.06105 A34 2.09234 -0.00116 -0.00088 -0.00182 -0.00280 2.08953 A35 2.13390 -0.00007 -0.00534 0.00298 -0.00222 2.13168 A36 2.08935 -0.00155 -0.02408 0.01418 -0.00989 2.07946 A37 2.05580 0.00078 0.01356 -0.00857 0.00501 2.06081 A38 2.13746 0.00079 0.01002 -0.00554 0.00451 2.14197 A39 2.04336 0.00466 0.05050 -0.02888 0.02143 2.06479 A40 2.03665 0.00701 0.01752 -0.00551 0.01193 2.04858 A41 2.07138 -0.00355 0.02004 -0.01724 0.00273 2.07411 A42 2.17516 -0.00347 -0.03819 0.02274 -0.01566 2.15950 A43 2.24008 -0.00294 0.00037 -0.00536 -0.00499 2.23509 A44 2.03431 0.00268 0.00316 0.00087 0.00403 2.03834 A45 2.00871 0.00027 -0.00347 0.00451 0.00104 2.00974 A46 1.97128 -0.00339 -0.00461 -0.00347 -0.00810 1.96319 A47 2.19062 0.00114 0.00055 0.00033 0.00089 2.19151 A48 2.11945 0.00228 0.00454 0.00315 0.00771 2.12716 A49 1.95844 -0.00127 -0.00409 0.00014 -0.00400 1.95444 A50 2.09025 0.00154 0.00450 0.00093 0.00543 2.09569 A51 2.23448 -0.00027 -0.00047 -0.00098 -0.00144 2.23304 A52 1.99344 -0.00015 0.00404 -0.00380 0.00021 1.99365 A53 2.10513 -0.00056 -0.00762 0.00482 -0.00278 2.10235 A54 2.18459 0.00072 0.00358 -0.00107 0.00252 2.18710 A55 2.11360 0.00220 0.00531 0.00099 0.00630 2.11991 A56 2.08644 -0.00098 -0.00080 -0.00153 -0.00234 2.08410 A57 2.08314 -0.00122 -0.00450 0.00054 -0.00396 2.07917 A58 2.10302 0.00083 0.00293 -0.00035 0.00258 2.10561 A59 2.11300 -0.00087 -0.00440 0.00084 -0.00356 2.10944 A60 2.06716 0.00004 0.00147 -0.00049 0.00098 2.06813 A61 2.08670 0.00088 0.00299 -0.00026 0.00273 2.08942 A62 2.09456 0.00048 0.00260 0.00020 0.00280 2.09736 A63 2.10193 -0.00136 -0.00558 0.00006 -0.00552 2.09641 A64 2.10312 -0.00207 -0.00692 0.00049 -0.00643 2.09669 A65 2.09085 0.00059 0.00215 0.00018 0.00233 2.09319 A66 2.08921 0.00147 0.00477 -0.00067 0.00410 2.09331 A67 2.08365 0.00150 0.00503 -0.00024 0.00479 2.08844 A68 2.10160 -0.00149 -0.00585 0.00011 -0.00573 2.09587 A69 2.09793 -0.00001 0.00082 0.00012 0.00094 2.09887 A70 2.10675 0.00007 0.00048 -0.00019 0.00029 2.10704 A71 2.08747 -0.00108 -0.00577 0.00079 -0.00497 2.08250 A72 2.08896 0.00101 0.00529 -0.00061 0.00468 2.09364 A73 3.13074 0.00102 0.01093 -0.00678 0.00415 3.13488 A74 3.14097 0.00003 0.00052 -0.00073 -0.00021 3.14076 D1 -0.00665 -0.00000 -0.00460 0.01775 0.01313 0.00648 D2 3.07030 0.00048 0.00490 0.01804 0.02292 3.09322 D3 0.00297 -0.00003 0.00371 -0.01929 -0.01562 -0.01266 D4 3.13962 -0.00001 -0.00227 -0.00233 -0.00459 3.13502 D5 -2.94742 0.00203 0.01376 -0.00336 0.01041 -2.93701 D6 -0.83969 -0.00245 0.00104 0.00358 0.00459 -0.83511 D7 1.25987 0.00225 -0.00256 0.00663 0.00410 1.26397 D8 0.00257 -0.00004 -0.00187 0.00572 0.00386 0.00643 D9 3.13365 0.00011 0.00123 0.00133 0.00256 3.13621 D10 -0.00329 0.00001 -0.00014 -0.00145 -0.00158 -0.00486 D11 -3.13869 -0.00015 -0.00442 -0.00071 -0.00512 3.13938 D12 -0.00132 -0.00005 -0.00291 0.00600 0.00306 0.00174 D13 -3.12206 -0.00006 0.00128 0.00050 0.00180 -3.12026 D14 -0.00081 0.00006 0.00300 -0.00734 -0.00435 -0.00516 D15 -3.13208 -0.00009 -0.00004 -0.00304 -0.00308 -3.13516 D16 0.00305 0.00003 0.00199 -0.00290 -0.00092 0.00214 D17 3.13881 0.00018 0.00603 -0.00362 0.00241 3.14121 D18 3.12179 -0.00002 -0.00290 0.00319 0.00031 3.12209 D19 -0.02564 0.00012 0.00113 0.00248 0.00363 -0.02201 D20 1.80168 -0.00056 -0.00401 0.00158 -0.00242 1.79926 D21 -0.32316 0.00002 0.00141 -0.00086 0.00055 -0.32260 D22 -2.39428 0.00021 0.00012 0.00080 0.00089 -2.39339 D23 -1.31462 -0.00056 0.00129 -0.00523 -0.00392 -1.31854 D24 2.84373 0.00003 0.00672 -0.00767 -0.00095 2.84278 D25 0.77261 0.00021 0.00542 -0.00601 -0.00061 0.77199 D26 0.00857 0.00006 0.00424 -0.01090 -0.00669 0.00188 D27 -3.07135 -0.00036 -0.00471 -0.01108 -0.01581 -3.08716 D28 -0.00637 -0.00010 -0.00143 -0.00404 -0.00547 -0.01184 D29 -3.14064 -0.00008 -0.00259 0.00295 0.00033 -3.14031 D30 1.12679 0.00027 0.00269 -0.00479 -0.00208 1.12472 D31 -1.00124 0.00472 0.02016 -0.00456 0.01561 -0.98563 D32 -3.03984 -0.00363 0.00215 -0.01928 -0.01716 -3.05701 D33 -3.05637 -0.00019 -0.00206 -0.00378 -0.00581 -3.06217 D34 1.09879 0.00426 0.01542 -0.00356 0.01188 1.11067 D35 -0.93982 -0.00408 -0.00259 -0.01828 -0.02089 -0.96071 D36 -0.96861 -0.00050 -0.00602 -0.00017 -0.00617 -0.97479 D37 -3.09664 0.00396 0.01146 0.00006 0.01151 -3.08513 D38 1.14794 -0.00439 -0.00656 -0.01466 -0.02126 1.12668 D39 -0.14889 0.00196 0.10819 -0.00149 0.10668 -0.04222 D40 3.02051 0.00351 0.13063 -0.00882 0.12187 -3.14081 D41 1.89443 0.00219 0.09889 -0.00033 0.09844 1.99287 D42 -1.21936 0.00374 0.12133 -0.00767 0.11364 -1.10572 D43 -2.31516 0.00509 0.12096 0.00630 0.12727 -2.18789 D44 0.85424 0.00664 0.14340 -0.00103 0.14247 0.99671 D45 0.12280 0.00163 0.00919 -0.01126 -0.00203 0.12076 D46 -3.03444 0.00182 0.01859 -0.01027 0.00833 -3.02610 D47 -1.90420 -0.00061 0.00139 -0.00107 0.00034 -1.90386 D48 1.22175 -0.00042 0.01079 -0.00008 0.01071 1.23246 D49 2.28742 -0.00067 -0.00628 -0.01453 -0.02084 2.26658 D50 -0.86982 -0.00048 0.00312 -0.01354 -0.01047 -0.88029 D51 -3.12588 0.00016 0.01009 -0.00116 0.00891 -3.11696 D52 -0.01937 0.00068 -0.00566 0.01145 0.00577 -0.01361 D53 -0.01086 -0.00108 -0.01182 0.00624 -0.00535 -0.01621 D54 3.09565 -0.00056 -0.02757 0.01884 -0.00850 3.08715 D55 0.02485 0.00398 0.02318 0.01293 0.03619 0.06104 D56 -3.11800 -0.00103 -0.00792 -0.00334 -0.01124 -3.12924 D57 -3.08957 0.00564 0.04536 0.00579 0.05126 -3.03830 D58 0.05077 0.00062 0.01426 -0.01048 0.00384 0.05460 D59 3.11686 0.00127 0.01385 0.01037 0.02429 3.14115 D60 -0.04836 0.00047 -0.00156 0.00307 0.00162 -0.04674 D61 0.00923 0.00080 0.02904 -0.00186 0.02727 0.03650 D62 3.12719 -0.00001 0.01363 -0.00915 0.00460 3.13179 D63 -3.09449 -0.00042 -0.00537 -0.01496 -0.02023 -3.11472 D64 0.08258 -0.00062 0.00664 -0.01705 -0.01036 0.07222 D65 0.07120 0.00037 0.01018 -0.00753 0.00271 0.07391 D66 -3.03491 0.00017 0.02219 -0.00963 0.01257 -3.02234 D67 -0.03166 -0.00075 -0.00737 0.00330 -0.00405 -0.03571 D68 3.07272 -0.00054 -0.01993 0.00546 -0.01441 3.05832 D69 3.11142 -0.00491 -0.03657 -0.01098 -0.04736 3.06406 D70 -0.02889 0.00019 -0.00479 0.00558 0.00071 -0.02818 D71 0.07340 -0.00020 -0.00431 0.00064 -0.00367 0.06973 D72 -3.13797 0.00012 0.00569 0.00072 0.00642 -3.13156 D73 -3.05274 -0.00041 -0.01360 -0.00031 -0.01392 -3.06666 D74 0.01907 -0.00009 -0.00360 -0.00023 -0.00383 0.01524 D75 0.00121 0.00008 -0.00224 0.01798 0.01573 0.01694 D76 3.13510 0.00005 -0.00106 0.01066 0.00958 -3.13851 D77 -3.13493 0.00005 0.00431 -0.00072 0.00360 -3.13133 D78 -0.00105 0.00002 0.00549 -0.00804 -0.00255 -0.00360 D79 -3.08424 0.00001 0.00410 -0.00702 -0.00292 -3.08717 D80 0.05761 -0.00001 0.00370 -0.00686 -0.00316 0.05445 D81 0.06551 0.00004 0.00280 0.00077 0.00357 0.06909 D82 -3.07582 0.00002 0.00241 0.00093 0.00334 -3.07248 D83 -3.13995 -0.00000 0.00039 -0.00020 0.00019 -3.13976 D84 0.00513 0.00003 0.00160 -0.00052 0.00109 0.00622 D85 0.00139 0.00002 0.00078 -0.00036 0.00042 0.00181 D86 -3.13672 0.00005 0.00200 -0.00068 0.00132 -3.13540 D87 3.14049 -0.00001 -0.00046 -0.00015 -0.00061 3.13988 D88 0.00012 -0.00000 -0.00083 0.00036 -0.00048 -0.00036 D89 -0.00085 -0.00003 -0.00085 0.00000 -0.00084 -0.00170 D90 -3.14122 -0.00002 -0.00122 0.00052 -0.00071 3.14126 D91 -0.00085 0.00000 -0.00018 0.00037 0.00019 -0.00066 D92 -3.14121 0.00001 0.00027 0.00008 0.00035 -3.14086 D93 3.13735 -0.00003 -0.00138 0.00068 -0.00069 3.13666 D94 -0.00301 -0.00002 -0.00093 0.00040 -0.00053 -0.00354 D95 -0.00023 -0.00002 -0.00039 -0.00002 -0.00041 -0.00064 D96 3.14127 -0.00000 0.00013 -0.00007 0.00006 3.14133 D97 3.14012 -0.00002 -0.00083 0.00026 -0.00056 3.13956 D98 -0.00156 -0.00001 -0.00031 0.00022 -0.00009 -0.00165 D99 0.00076 0.00000 0.00032 -0.00033 -0.00001 0.00076 D100 -3.14144 0.00001 0.00027 -0.00005 0.00022 -3.14121 D101 -3.14074 -0.00001 -0.00019 -0.00028 -0.00048 -3.14121 D102 0.00025 -0.00001 -0.00024 -0.00001 -0.00025 0.00000 D103 -0.00021 0.00002 0.00030 0.00033 0.00064 0.00042 D104 3.14016 0.00001 0.00067 -0.00018 0.00049 3.14065 D105 -3.14120 0.00002 0.00035 0.00006 0.00041 -3.14079 D106 -0.00083 0.00001 0.00072 -0.00046 0.00026 -0.00057 Item Value Threshold Converged? Maximum Force 0.012580 0.000002 NO RMS Force 0.002356 0.000001 NO Maximum Displacement 0.556125 0.000006 NO RMS Displacement 0.088598 0.000004 NO Predicted change in Energy=-9.629393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172818 5.354950 7.718668 2 9 0 -0.340542 7.418495 1.364805 3 9 0 2.875312 10.220586 4.778237 4 8 0 2.668657 5.946625 5.019572 5 1 0 1.721764 5.746561 4.996433 6 7 0 5.254275 6.019877 1.686439 7 7 0 4.982621 8.115402 2.527407 8 7 0 4.760702 7.176160 3.490107 9 7 0 1.861363 7.737036 8.754760 10 7 0 -0.040335 9.113303 16.013817 11 6 0 5.269210 7.368066 1.472437 12 6 0 4.925936 5.941304 2.968073 13 6 0 4.381247 7.558465 4.837698 14 6 0 2.860044 7.347042 5.115297 15 6 0 1.977434 8.132659 4.071406 16 6 0 1.178293 7.420081 3.167715 17 6 0 0.428929 8.125586 2.234465 18 6 0 0.404180 9.523398 2.203672 19 6 0 1.219871 10.234328 3.076372 20 6 0 1.989818 9.529445 3.967586 21 6 0 2.508945 7.861328 6.462185 22 6 0 2.171067 7.136604 7.589652 23 6 0 1.742187 5.505541 9.346664 24 6 0 1.629021 6.854460 9.739908 25 6 0 1.272431 7.321227 11.093504 26 6 0 1.088143 6.419243 12.155747 27 6 0 0.750504 6.877195 13.422817 28 6 0 0.592195 8.255412 13.646004 29 6 0 0.775609 9.166919 12.591177 30 6 0 1.112691 8.698095 11.329276 31 6 0 0.243707 8.732771 14.950891 32 1 0 5.507876 7.811349 0.515630 33 1 0 4.800459 5.041604 3.550905 34 1 0 1.151796 6.338267 3.149524 35 1 0 -0.291550 10.009081 1.519915 36 1 0 2.519408 8.937140 6.592218 37 1 0 1.594578 4.622397 9.951704 38 1 0 1.209744 5.353211 12.006945 39 1 0 0.610955 6.175178 14.236274 40 1 0 0.653666 10.229750 12.764245 41 1 0 1.254244 9.395764 10.513199 42 1 0 4.643788 8.604393 4.968585 43 1 0 4.941940 6.949703 5.549062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.137700 0.000000 3 F 5.728354 5.463052 0.000000 4 O 2.807322 4.957721 4.285755 0.000000 5 H 2.787001 4.498576 4.625492 0.968074 0.000000 6 N 6.806269 5.775947 5.732768 4.219072 4.848649 7 N 6.516462 5.493031 3.733468 4.033474 4.726593 8 N 5.281541 5.531575 3.805588 2.868392 3.680749 9 N 2.616261 7.717596 4.796754 4.220062 4.255173 10 N 9.371913 14.749781 11.660418 11.757547 11.654300 11 C 7.256423 5.611011 4.979551 4.622287 5.256633 12 C 5.521922 5.699855 5.078780 3.050243 3.797221 13 C 4.246483 5.863094 3.059128 2.358828 3.221962 14 C 3.349365 4.931029 2.893284 1.416673 1.967574 15 C 4.588721 3.634382 2.380175 2.481039 2.571868 16 C 5.095588 2.357402 3.649175 2.796718 2.537763 17 C 6.387022 1.359548 4.104215 4.185818 3.867770 18 C 7.135770 2.385147 3.636061 5.084334 4.878528 19 C 6.802011 3.645993 2.374240 4.925384 4.906993 20 C 5.615204 4.081808 1.385254 3.795274 3.929452 21 C 2.823767 5.856531 2.921644 2.402651 2.690785 22 C 1.786320 6.718360 4.232134 2.875580 2.976386 23 C 1.690708 8.468012 6.662293 4.447093 4.356951 24 C 2.574812 8.622045 6.123906 4.917985 4.872022 25 C 4.008299 9.861984 7.131488 6.382134 6.313141 26 C 4.690086 10.930877 8.489514 7.324370 7.218709 27 C 6.072687 12.119366 9.509040 8.669476 8.557198 28 C 6.785599 12.344969 9.365459 9.168289 9.076637 29 C 6.342290 11.416400 8.158493 8.442934 8.382970 30 C 5.033585 10.150859 6.952764 7.057194 7.013375 31 C 8.211955 13.662006 10.612344 10.595947 10.497302 32 H 8.309047 5.922788 5.559193 5.641263 6.218969 33 H 4.936895 6.071123 5.659893 2.742376 3.473453 34 H 4.783981 2.564993 4.549243 2.439535 2.021398 35 H 8.133793 2.595688 4.548671 6.124865 5.857362 36 H 3.771087 6.149101 2.250429 3.382111 3.655483 37 H 2.420216 9.235674 7.729473 5.218539 5.082778 38 H 4.395093 10.950979 8.872412 7.162678 7.040183 39 H 6.752139 12.966336 10.533143 9.446373 9.316237 40 H 7.178395 11.782989 8.289278 9.076636 9.032094 41 H 4.998136 9.494527 6.016476 6.639056 6.630985 42 H 4.922146 6.263955 2.403293 3.311718 4.087322 43 H 3.862443 6.755175 3.945098 2.540540 3.481736 6 7 8 9 10 6 N 0.000000 7 N 2.274257 0.000000 8 N 2.198596 1.363164 0.000000 9 N 8.026310 6.976055 6.036333 0.000000 10 N 15.584478 14.425989 13.551597 7.629186 0.000000 11 C 1.365149 1.324238 2.089594 8.048713 15.578474 12 C 1.325355 2.219032 1.350812 6.789846 14.314918 13 C 3.613844 2.451383 1.451256 4.661016 12.119139 14 C 4.387571 3.434078 2.506580 3.794094 11.415323 15 C 4.570514 3.378665 2.999896 4.701467 12.151306 16 C 4.557234 3.919997 3.605147 5.637563 13.014392 17 C 5.293232 4.563116 4.608937 6.687083 13.822675 18 C 6.005465 4.800977 5.113093 6.944870 13.823381 19 C 5.997493 4.353102 4.696919 6.236351 13.046927 20 C 5.308237 3.609779 3.666569 5.113342 12.223191 21 C 5.808230 4.654687 3.791189 2.385521 9.964935 22 C 6.752864 5.872751 4.849128 1.346815 8.931080 23 C 8.442652 7.988371 6.797181 2.311736 7.787442 24 C 8.871154 8.053371 6.997923 1.342922 6.873940 25 C 10.297644 9.368791 8.366644 2.447338 5.398553 26 C 11.274865 10.523728 9.442136 3.728426 4.839021 27 C 12.600061 11.753891 10.715867 4.874843 3.512675 28 C 13.029344 11.954859 11.031023 5.079741 2.596654 29 C 12.201461 10.958290 10.132796 4.235744 3.518964 30 C 10.830969 9.632694 8.779342 2.848206 4.842188 31 C 14.436457 13.310951 12.416757 6.480767 1.164172 32 H 2.155105 2.101329 3.131972 9.010318 16.512768 33 H 2.153881 3.244837 2.135792 6.556199 13.976272 34 H 4.367188 4.268544 3.720520 5.820542 13.214085 35 H 6.833568 5.693676 6.118198 7.882906 14.523729 36 H 6.329028 4.823418 4.212783 2.559269 9.764725 37 H 9.146636 8.876942 7.635331 3.347361 7.719482 38 H 11.104753 10.570050 9.405795 4.084598 5.635247 39 H 13.382186 12.648063 11.562978 5.835231 3.495199 40 H 12.712452 11.313849 10.592535 4.873205 3.505397 41 H 10.261996 8.905784 8.157555 2.492405 5.657961 42 H 4.221955 2.512623 2.058984 4.778003 12.008211 43 H 3.985222 3.238968 2.079285 4.515124 11.790476 11 12 13 14 15 11 C 0.000000 12 C 2.095331 0.000000 13 C 3.485644 2.531284 0.000000 14 C 4.367489 3.294630 1.560711 0.000000 15 C 4.263218 3.835758 2.587512 1.576674 0.000000 16 C 4.428575 4.033790 3.614818 2.574237 1.401089 17 C 4.958109 5.052953 4.766473 3.849109 2.402555 18 C 5.371096 5.819104 5.159081 4.386952 2.810287 19 C 5.213944 5.672451 4.500757 3.896640 2.445610 20 C 4.653143 4.742844 3.218818 2.614846 1.400694 21 C 5.723632 4.662313 2.497238 1.483869 2.464133 22 C 6.860932 5.511537 3.554730 2.577092 3.661649 23 C 8.826797 7.142309 5.613369 4.748178 5.897919 24 C 9.047974 7.586913 5.665865 4.810933 5.821263 25 C 10.418319 9.015261 6.989715 6.185478 7.103895 26 C 11.511503 9.968472 8.105319 7.319042 8.311631 27 C 12.785588 11.296540 9.346159 8.584043 9.514749 28 C 13.071250 11.753919 9.613995 8.873625 9.675065 29 C 12.126611 10.965124 8.700815 7.971549 8.666059 30 C 10.779745 9.594293 7.356820 6.594856 7.331043 31 C 14.449458 13.164479 10.989763 10.271532 11.033094 32 H 1.081176 3.138502 4.473647 5.327620 5.021035 33 H 3.154708 1.079304 2.857650 3.395229 4.218413 34 H 4.563574 3.799294 3.842938 2.792848 2.179768 35 H 6.156238 6.772454 6.232835 5.472272 3.896069 36 H 6.019598 5.282125 2.906119 2.196756 2.701004 37 H 9.640518 7.849112 6.522198 5.693498 6.859039 38 H 11.467989 9.790667 8.143690 7.361635 8.443191 39 H 13.639570 12.068393 10.220656 9.466989 10.441434 40 H 12.529861 11.515557 9.157552 8.466671 9.039669 41 H 10.097865 9.074334 6.735363 5.992762 6.604176 42 H 3.760680 3.342709 1.086290 2.187281 2.852526 43 H 4.111084 2.771035 1.091332 2.163406 3.517264 16 17 18 19 20 16 C 0.000000 17 C 1.389330 0.000000 18 C 2.439789 1.398370 0.000000 19 C 2.816036 2.404410 1.390100 0.000000 20 C 2.397454 2.722297 2.371851 1.372567 0.000000 21 C 3.580345 4.719101 5.032638 4.330886 3.045511 22 C 4.540869 5.717618 6.150402 5.556111 4.344871 23 C 6.493293 7.692377 8.303961 7.870884 6.722174 24 C 6.611868 7.706338 8.088158 7.482889 6.372238 25 C 7.926965 8.935383 9.199594 8.530143 7.494637 26 C 9.044033 10.088509 10.447362 9.849228 8.805246 27 C 10.278368 11.262376 11.532196 10.887589 9.898067 28 C 10.527860 11.413445 11.513908 10.771593 9.861455 29 C 9.592457 10.414703 10.400254 9.584793 8.716195 30 C 8.261278 9.138429 9.190199 8.395352 7.460227 31 C 11.892849 12.732261 12.772722 12.008821 11.149735 32 H 5.092340 5.371111 5.641658 5.551145 5.219634 33 H 4.350181 5.509468 6.420964 6.325360 5.311689 34 H 1.082292 2.134099 3.405675 3.897343 3.399283 35 H 3.402735 2.139445 1.089703 2.181212 3.380204 36 H 3.978351 4.900891 4.906854 3.966443 2.742259 37 H 7.350023 8.554931 9.244936 8.882813 7.748871 38 H 9.077717 10.188087 10.683799 10.177453 9.092896 39 H 11.152787 12.160618 12.491470 11.890790 10.890286 40 H 10.013135 10.740311 10.587108 9.704406 8.925074 41 H 7.606920 8.416171 8.353869 7.484034 6.588170 42 H 4.081101 5.046752 5.144277 4.237967 2.983501 43 H 4.478517 5.721584 6.197322 5.545878 4.227430 21 22 23 24 25 21 C 0.000000 22 C 1.382233 0.000000 23 C 3.802351 2.435446 0.000000 24 C 3.539988 2.235401 1.409621 0.000000 25 C 4.823877 3.621963 2.562974 1.475551 0.000000 26 C 6.042759 4.747268 3.025487 2.513611 1.405666 27 C 7.246450 6.009252 4.413603 3.786308 2.428018 28 C 7.445568 6.357985 5.231500 4.277296 2.801906 29 C 6.501812 5.575369 4.986664 3.769020 2.428258 30 C 5.132083 4.188461 3.810435 2.488308 1.406012 31 C 8.828864 7.774980 6.638359 5.709772 4.234403 32 H 6.660150 7.850564 9.873415 10.052286 11.404851 33 H 4.655903 5.254922 6.569558 7.186670 8.633334 34 H 3.890410 4.625039 6.280648 6.627771 8.005472 35 H 6.073026 7.152434 9.256131 9.011576 10.065993 36 H 1.083692 2.087617 4.468436 3.877924 4.942439 37 H 4.848039 3.497551 1.080650 2.242354 2.948079 38 H 6.222776 4.859744 2.717314 2.751182 2.170574 39 H 8.178137 6.894626 5.063238 4.659956 3.409982 40 H 6.983369 6.216629 5.931517 4.635786 3.410829 41 H 4.509931 3.806770 4.090566 2.682659 2.154250 42 H 2.709343 3.890854 6.098340 5.909027 7.108248 43 H 2.753964 3.446255 5.171635 5.343004 6.659141 26 27 28 29 30 26 C 0.000000 27 C 1.388952 0.000000 28 C 2.416267 1.405118 0.000000 29 C 2.799464 2.436204 1.406110 0.000000 30 C 2.424216 2.798172 2.415390 1.387737 0.000000 31 C 3.725361 2.456627 1.432497 2.457571 3.724571 32 H 12.528540 13.787701 14.027396 13.040351 11.706362 33 H 9.472195 10.827104 11.399520 10.721201 9.352680 34 H 9.006812 10.295243 10.684787 9.863447 8.513440 35 H 11.309793 12.352071 12.284070 11.154411 9.995706 36 H 6.272255 7.350475 7.344032 6.251491 4.947294 37 H 2.888415 4.224358 5.277445 5.318854 4.329115 38 H 1.083214 2.130287 3.389786 3.882547 3.414221 39 H 2.148457 1.083519 2.162439 3.418182 3.881685 40 H 3.883170 3.418000 2.163167 1.083713 2.148443 41 H 3.403709 3.881086 3.398997 2.144634 1.082942 42 H 8.311004 9.466515 9.583047 8.566396 7.275700 43 H 7.666905 8.920169 9.283621 8.477366 7.150587 31 32 33 34 35 31 C 0.000000 32 H 15.392766 0.000000 33 H 12.819843 4.169511 0.000000 34 H 12.076032 5.299321 3.892966 0.000000 35 H 13.502096 6.282671 7.397926 4.267757 0.000000 36 H 8.665333 6.864639 5.443159 4.525113 5.897355 37 H 6.611498 10.701532 7.171027 7.029218 10.181793 38 H 4.584918 12.512662 9.192114 8.912217 11.571898 39 H 2.680826 14.659910 11.533171 11.101132 13.312366 40 H 2.681499 13.395543 11.357746 10.384345 11.286145 41 H 4.599333 10.979760 8.944713 7.973863 9.145752 42 H 10.909795 4.604821 3.837685 4.542942 6.182559 43 H 10.660540 5.137914 2.766495 4.527343 7.278959 36 37 38 39 40 36 H 0.000000 37 H 5.546031 0.000000 38 H 6.624126 2.214996 0.000000 39 H 8.348785 4.662208 2.450323 0.000000 40 H 6.576150 6.343352 4.966222 4.313728 0.000000 41 H 4.145487 4.818313 4.309930 4.964603 2.474558 42 H 2.694419 7.070038 8.479467 10.394945 8.907029 43 H 3.302535 6.000370 7.627735 9.737811 9.011485 41 42 43 41 H 0.000000 42 H 6.546603 0.000000 43 H 6.650185 1.778720 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3093267 0.0577747 0.0545829 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.5375391217 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.034379 -0.008294 0.002876 Rot= 0.999999 0.000014 -0.000233 -0.001584 Ang= 0.18 deg. B after Tr= 0.009827 -0.014972 0.007441 Rot= 1.000000 0.000539 -0.000372 -0.000330 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= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2862 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2857 1277. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -1754.75210218 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000835399 -0.000953982 -0.000845276 2 9 0.000537127 0.000900745 0.000723624 3 9 0.000604987 -0.001667119 0.001425129 4 8 0.001206221 -0.001302170 -0.000376751 5 1 -0.001253587 0.000158662 -0.000463570 6 7 -0.000746602 0.001301724 0.001119629 7 7 -0.000754132 -0.001400184 -0.000741491 8 7 -0.000328131 0.000708498 0.002617173 9 7 -0.000445485 -0.000465160 0.000825421 10 7 0.000188045 0.000049428 -0.000695641 11 6 0.001192734 0.000645274 -0.001802875 12 6 0.000318936 -0.000635695 -0.000528354 13 6 -0.000208302 -0.000246899 -0.001190556 14 6 -0.000059088 0.001661285 -0.001148038 15 6 0.000376951 0.000187946 0.001071984 16 6 -0.000615347 -0.000151407 0.000354993 17 6 -0.000407067 -0.000247188 -0.000581540 18 6 -0.000306136 0.000499190 -0.000378937 19 6 -0.000688785 -0.002507893 -0.000407109 20 6 0.001377931 0.000182456 -0.000020816 21 6 0.000005137 0.000845324 0.000460096 22 6 0.001047118 0.001004887 -0.000261870 23 6 0.000936123 0.000089363 0.001382245 24 6 -0.000692950 0.000294157 -0.000713673 25 6 0.000074621 -0.000412338 -0.000251792 26 6 -0.000101124 0.000827099 0.000127300 27 6 0.000123167 0.000321065 -0.000663444 28 6 -0.000079508 0.000575273 0.000221883 29 6 0.000144996 -0.000968012 -0.000166745 30 6 -0.000019749 0.000072826 0.000127783 31 6 -0.000296814 -0.000285794 0.001112288 32 1 0.000104141 0.000093184 -0.000306881 33 1 -0.000122289 -0.000269922 0.000049419 34 1 0.000262937 -0.000051706 -0.000532920 35 1 0.000033320 0.000096359 -0.000008542 36 1 -0.000220936 0.000645109 -0.000350812 37 1 -0.000098363 0.000038302 0.000315968 38 1 0.000105664 -0.000380095 -0.000159691 39 1 -0.000068109 -0.000014269 0.000323904 40 1 -0.000072236 0.000196398 0.000218799 41 1 0.000095736 -0.000082861 -0.000324424 42 1 -0.000279838 0.000891363 -0.000143246 43 1 -0.000035913 -0.000243224 0.000587357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617173 RMS 0.000723291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004913044 RMS 0.000762609 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= -3.53D-04 DEPred=-9.63D-04 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.86D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00844 0.01015 0.01072 0.01079 Eigenvalues --- 0.01349 0.01402 0.01486 0.01501 0.01606 Eigenvalues --- 0.01649 0.01680 0.01733 0.01758 0.01878 Eigenvalues --- 0.01968 0.02020 0.02021 0.02059 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02134 0.02162 Eigenvalues --- 0.02162 0.02166 0.02172 0.02174 0.02238 Eigenvalues --- 0.02246 0.02259 0.02397 0.02402 0.02450 Eigenvalues --- 0.02490 0.03221 0.04321 0.05460 0.06683 Eigenvalues --- 0.07219 0.07364 0.09476 0.11394 0.12865 Eigenvalues --- 0.15990 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16136 Eigenvalues --- 0.16251 0.17116 0.19354 0.22002 0.22140 Eigenvalues --- 0.22143 0.22981 0.23481 0.23582 0.23678 Eigenvalues --- 0.23844 0.24082 0.24689 0.24975 0.24977 Eigenvalues --- 0.24994 0.24998 0.24999 0.25000 0.25179 Eigenvalues --- 0.25742 0.26393 0.26616 0.27443 0.33111 Eigenvalues --- 0.34338 0.34533 0.34987 0.34993 0.35073 Eigenvalues --- 0.35235 0.35365 0.35392 0.35432 0.35550 Eigenvalues --- 0.35628 0.35810 0.35878 0.35945 0.38518 Eigenvalues --- 0.38899 0.40570 0.41124 0.41183 0.41902 Eigenvalues --- 0.42612 0.43592 0.44458 0.44782 0.45008 Eigenvalues --- 0.45662 0.46075 0.46145 0.46703 0.47688 Eigenvalues --- 0.47889 0.49571 0.50324 0.51053 0.51230 Eigenvalues --- 0.52476 0.53173 0.53375 0.54490 0.55709 Eigenvalues --- 0.58410 0.62072 1.25668 RFO step: Lambda=-2.36419457D-04 EMin= 2.30427874D-03 Quartic linear search produced a step of -0.32277. Iteration 1 RMS(Cart)= 0.03156804 RMS(Int)= 0.00019713 Iteration 2 RMS(Cart)= 0.00035690 RMS(Int)= 0.00001414 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37566 0.00107 0.00377 -0.00122 0.00255 3.37820 R2 3.19498 0.00125 0.00669 -0.00382 0.00287 3.19785 R3 2.56917 -0.00124 -0.00378 0.00220 -0.00158 2.56759 R4 2.61775 0.00039 -0.00676 0.00738 0.00061 2.61836 R5 1.82939 0.00120 0.00097 0.00075 0.00171 1.83111 R6 2.67712 0.00119 0.00373 -0.00253 0.00120 2.67833 R7 2.57976 -0.00034 0.00013 -0.00064 -0.00051 2.57925 R8 2.50456 0.00020 -0.00083 0.00023 -0.00060 2.50396 R9 2.57601 0.00100 0.00121 -0.00056 0.00066 2.57666 R10 2.50245 0.00005 -0.00039 0.00041 0.00002 2.50247 R11 2.55266 0.00042 0.00114 -0.00010 0.00104 2.55371 R12 2.74248 -0.00058 -0.00150 0.00040 -0.00111 2.74137 R13 2.54511 0.00035 -0.00262 0.00321 0.00060 2.54571 R14 2.53775 -0.00065 0.00273 -0.00333 -0.00060 2.53716 R15 2.19997 -0.00066 -0.00015 -0.00025 -0.00040 2.19956 R16 2.04313 0.00033 0.00029 0.00016 0.00046 2.04358 R17 2.03959 0.00027 0.00032 0.00020 0.00052 2.04011 R18 2.94932 -0.00066 -0.00202 0.00104 -0.00098 2.94834 R19 2.05279 0.00077 0.00071 0.00064 0.00135 2.05414 R20 2.06232 0.00050 0.00059 0.00058 0.00118 2.06350 R21 2.97948 -0.00313 0.00082 -0.00817 -0.00735 2.97214 R22 2.80411 0.00116 -0.00078 0.00299 0.00221 2.80632 R23 2.64767 0.00050 -0.00031 0.00128 0.00099 2.64866 R24 2.64693 -0.00320 -0.00029 -0.00401 -0.00431 2.64262 R25 2.62545 0.00048 0.00060 0.00018 0.00080 2.62626 R26 2.04523 0.00005 0.00019 -0.00002 0.00017 2.04541 R27 2.64254 -0.00024 0.00251 -0.00339 -0.00087 2.64167 R28 2.62691 -0.00048 -0.00603 0.00535 -0.00071 2.62620 R29 2.05924 0.00003 -0.00056 0.00063 0.00007 2.05931 R30 2.59378 -0.00024 -0.00318 0.00296 -0.00025 2.59352 R31 2.61204 0.00051 0.00193 -0.00106 0.00087 2.61292 R32 2.04788 0.00060 0.00022 0.00061 0.00083 2.04872 R33 2.66380 -0.00025 -0.00467 0.00421 -0.00046 2.66334 R34 2.04213 0.00016 -0.00002 0.00039 0.00037 2.04250 R35 2.78839 -0.00017 0.00031 -0.00060 -0.00029 2.78810 R36 2.65632 -0.00029 -0.00008 -0.00042 -0.00049 2.65583 R37 2.65698 -0.00016 0.00029 -0.00079 -0.00050 2.65648 R38 2.62474 0.00007 -0.00050 0.00083 0.00034 2.62507 R39 2.04698 0.00041 0.00055 0.00033 0.00088 2.04786 R40 2.65529 -0.00019 0.00036 -0.00086 -0.00050 2.65479 R41 2.04755 0.00026 0.00034 0.00023 0.00057 2.04813 R42 2.65716 -0.00020 -0.00015 -0.00024 -0.00038 2.65678 R43 2.70703 0.00033 -0.00015 0.00088 0.00073 2.70776 R44 2.62244 0.00022 -0.00017 0.00076 0.00059 2.62304 R45 2.04792 0.00024 0.00039 0.00010 0.00048 2.04840 R46 2.04646 0.00020 0.00010 0.00041 0.00051 2.04697 A1 1.55125 -0.00002 -0.00154 0.00231 0.00072 1.55197 A2 1.91564 -0.00071 -0.00273 -0.00123 -0.00396 1.91168 A3 1.78529 0.00148 0.00260 -0.00057 0.00203 1.78731 A4 1.78136 0.00150 0.00287 -0.00073 0.00213 1.78348 A5 1.91456 -0.00107 -0.00203 0.00044 -0.00159 1.91296 A6 2.11395 0.00021 -0.00048 0.00005 -0.00043 2.11352 A7 2.25448 0.00086 0.00245 -0.00051 0.00194 2.25642 A8 1.96211 0.00064 -0.00017 0.00229 0.00210 1.96421 A9 2.01539 -0.00162 -0.00309 0.00085 -0.00225 2.01313 A10 2.14844 0.00076 0.00130 -0.00029 0.00101 2.14945 A11 2.11930 0.00086 0.00180 -0.00050 0.00130 2.12060 A12 1.92817 -0.00030 -0.00035 0.00004 -0.00031 1.92787 A13 2.21482 0.00007 0.00043 -0.00108 -0.00064 2.21417 A14 2.14019 0.00023 -0.00008 0.00103 0.00095 2.14115 A15 1.96527 0.00021 0.00099 0.00026 0.00124 1.96652 A16 1.87793 -0.00013 -0.00048 -0.00202 -0.00250 1.87543 A17 1.90074 0.00033 0.00218 0.00115 0.00333 1.90407 A18 1.92258 -0.00044 -0.00143 -0.00239 -0.00382 1.91875 A19 1.88521 -0.00017 -0.00104 0.00128 0.00025 1.88546 A20 1.91174 0.00022 -0.00019 0.00181 0.00163 1.91337 A21 1.82716 0.00035 0.00084 0.00346 0.00433 1.83149 A22 1.95217 0.00029 -0.00082 0.00240 0.00159 1.95376 A23 1.95193 0.00100 0.00208 0.00474 0.00684 1.95877 A24 1.93945 -0.00068 -0.00331 -0.00229 -0.00563 1.93382 A25 1.92316 -0.00020 0.00311 -0.00478 -0.00169 1.92147 A26 1.87111 -0.00074 -0.00183 -0.00351 -0.00538 1.86573 A27 2.08623 0.00383 0.00265 0.00560 0.00825 2.09448 A28 2.14243 -0.00491 -0.00625 -0.00423 -0.01048 2.13195 A29 2.05376 0.00108 0.00336 -0.00141 0.00198 2.05574 A30 2.07446 -0.00077 0.00195 -0.00327 -0.00125 2.07320 A31 2.13314 0.00062 -0.00115 0.00287 0.00169 2.13483 A32 2.07497 0.00014 -0.00105 0.00035 -0.00072 2.07424 A33 2.06105 0.00040 0.00122 -0.00018 0.00102 2.06206 A34 2.08953 -0.00036 0.00050 -0.00193 -0.00145 2.08808 A35 2.13168 -0.00004 -0.00171 0.00200 0.00033 2.13201 A36 2.07946 -0.00066 -0.00776 0.00592 -0.00184 2.07762 A37 2.06081 0.00043 0.00455 -0.00336 0.00120 2.06201 A38 2.14197 0.00024 0.00310 -0.00253 0.00058 2.14255 A39 2.06479 0.00096 0.01605 -0.01310 0.00289 2.06769 A40 2.04858 -0.00258 0.00412 -0.00909 -0.00497 2.04361 A41 2.07411 0.00316 0.00824 -0.00071 0.00754 2.08164 A42 2.15950 -0.00056 -0.01232 0.01008 -0.00228 2.15723 A43 2.23509 0.00201 0.00178 0.00291 0.00469 2.23978 A44 2.03834 -0.00136 0.00014 -0.00382 -0.00368 2.03465 A45 2.00974 -0.00065 -0.00191 0.00092 -0.00100 2.00875 A46 1.96319 -0.00064 0.00051 -0.00277 -0.00229 1.96090 A47 2.19151 0.00136 -0.00004 0.00328 0.00325 2.19476 A48 2.12716 -0.00070 -0.00042 -0.00024 -0.00065 2.12650 A49 1.95444 -0.00025 -0.00057 -0.00035 -0.00097 1.95348 A50 2.09569 0.00043 0.00030 0.00160 0.00189 2.09758 A51 2.23304 -0.00017 0.00025 -0.00120 -0.00095 2.23208 A52 1.99365 0.00029 0.00177 -0.00128 0.00046 1.99411 A53 2.10235 -0.00039 -0.00257 0.00164 -0.00092 2.10143 A54 2.18710 0.00011 0.00082 -0.00030 0.00052 2.18763 A55 2.11991 0.00044 0.00038 0.00127 0.00165 2.12156 A56 2.08410 -0.00019 0.00039 -0.00109 -0.00070 2.08340 A57 2.07917 -0.00025 -0.00077 -0.00018 -0.00095 2.07822 A58 2.10561 0.00016 0.00050 0.00010 0.00060 2.10621 A59 2.10944 -0.00020 -0.00085 -0.00007 -0.00093 2.10851 A60 2.06813 0.00004 0.00035 -0.00003 0.00033 2.06846 A61 2.08942 0.00026 0.00048 0.00038 0.00085 2.09028 A62 2.09736 0.00008 0.00028 0.00045 0.00073 2.09809 A63 2.09641 -0.00034 -0.00076 -0.00083 -0.00159 2.09482 A64 2.09669 -0.00051 -0.00107 -0.00075 -0.00182 2.09487 A65 2.09319 0.00007 0.00023 0.00021 0.00044 2.09363 A66 2.09331 0.00044 0.00085 0.00053 0.00138 2.09469 A67 2.08844 0.00036 0.00074 0.00062 0.00136 2.08980 A68 2.09587 -0.00037 -0.00081 -0.00089 -0.00170 2.09417 A69 2.09887 0.00002 0.00007 0.00027 0.00034 2.09922 A70 2.10704 -0.00003 0.00012 -0.00017 -0.00005 2.10699 A71 2.08250 -0.00028 -0.00102 -0.00044 -0.00146 2.08105 A72 2.09364 0.00030 0.00089 0.00061 0.00150 2.09514 A73 3.13488 0.00062 0.00363 0.01725 0.02088 3.15576 A74 3.14076 0.00004 0.00030 0.00103 0.00133 3.14209 D1 0.00648 -0.00056 -0.00633 -0.01286 -0.01919 -0.01271 D2 3.09322 -0.00036 -0.00517 -0.00745 -0.01262 3.08060 D3 -0.01266 0.00060 0.00673 0.01353 0.02028 0.00762 D4 3.13502 0.00012 0.00045 0.00438 0.00482 3.13985 D5 -2.93701 0.00058 0.00290 0.01061 0.01352 -2.92350 D6 -0.83511 0.00013 -0.00101 0.01128 0.01027 -0.82484 D7 1.26397 0.00008 -0.00249 0.01175 0.00926 1.27323 D8 0.00643 -0.00032 -0.00210 -0.00512 -0.00722 -0.00079 D9 3.13621 0.00001 -0.00027 0.00122 0.00095 3.13716 D10 -0.00486 0.00011 0.00044 0.00138 0.00182 -0.00304 D11 3.13938 0.00004 -0.00036 0.00054 0.00018 3.13956 D12 0.00174 -0.00029 -0.00231 -0.00520 -0.00751 -0.00577 D13 -3.12026 -0.00020 -0.00000 -0.00412 -0.00411 -3.12436 D14 -0.00516 0.00039 0.00277 0.00648 0.00925 0.00409 D15 -3.13516 0.00006 0.00097 0.00025 0.00123 -3.13393 D16 0.00214 0.00011 0.00120 0.00247 0.00368 0.00581 D17 3.14121 0.00017 0.00196 0.00327 0.00524 -3.13674 D18 3.12209 0.00000 -0.00142 0.00128 -0.00013 3.12196 D19 -0.02201 0.00006 -0.00066 0.00208 0.00142 -0.02059 D20 1.79926 -0.00034 -0.00104 -0.00732 -0.00836 1.79090 D21 -0.32260 0.00016 0.00046 -0.00311 -0.00265 -0.32525 D22 -2.39339 -0.00021 -0.00023 -0.00476 -0.00500 -2.39839 D23 -1.31854 -0.00021 0.00185 -0.00601 -0.00416 -1.32270 D24 2.84278 0.00029 0.00336 -0.00181 0.00155 2.84433 D25 0.77199 -0.00007 0.00266 -0.00346 -0.00080 0.77120 D26 0.00188 0.00035 0.00409 0.00849 0.01257 0.01445 D27 -3.08716 0.00009 0.00296 0.00318 0.00614 -3.08102 D28 -0.01184 0.00011 0.00112 0.00197 0.00308 -0.00876 D29 -3.14031 -0.00007 -0.00128 -0.00232 -0.00362 3.13926 D30 1.12472 -0.00009 0.00189 0.00571 0.00760 1.13232 D31 -0.98563 -0.00028 0.00413 0.00197 0.00611 -0.97952 D32 -3.05701 0.00120 0.00652 0.01085 0.01736 -3.03965 D33 -3.06217 -0.00041 0.00094 0.00166 0.00260 -3.05957 D34 1.11067 -0.00061 0.00318 -0.00208 0.00111 1.11177 D35 -0.96071 0.00087 0.00556 0.00680 0.01236 -0.94835 D36 -0.97479 -0.00051 -0.00075 0.00325 0.00250 -0.97228 D37 -3.08513 -0.00071 0.00149 -0.00050 0.00100 -3.08413 D38 1.12668 0.00077 0.00388 0.00839 0.01226 1.13893 D39 -0.04222 0.00016 0.01478 0.00334 0.01811 -0.02411 D40 -3.14081 0.00027 0.02008 0.00452 0.02460 -3.11620 D41 1.99287 0.00034 0.01321 0.00771 0.02090 2.01377 D42 -1.10572 0.00045 0.01851 0.00888 0.02739 -1.07833 D43 -2.18789 -0.00077 0.01394 -0.00169 0.01224 -2.17565 D44 0.99671 -0.00066 0.01924 -0.00052 0.01873 1.01544 D45 0.12076 0.00030 0.00484 0.00525 0.01009 0.13085 D46 -3.02610 0.00034 0.00576 0.00764 0.01340 -3.01270 D47 -1.90386 -0.00061 0.00052 0.00111 0.00164 -1.90222 D48 1.23246 -0.00057 0.00145 0.00350 0.00496 1.23742 D49 2.26658 0.00078 0.00387 0.00884 0.01271 2.27928 D50 -0.88029 0.00083 0.00480 0.01123 0.01602 -0.86427 D51 -3.11696 0.00016 0.00171 0.00266 0.00440 -3.11257 D52 -0.01361 -0.00011 -0.00444 0.00079 -0.00363 -0.01724 D53 -0.01621 -0.00010 -0.00365 0.00146 -0.00213 -0.01834 D54 3.08715 -0.00037 -0.00980 -0.00040 -0.01016 3.07699 D55 0.06104 -0.00040 -0.00114 -0.00908 -0.01019 0.05084 D56 -3.12924 0.00008 0.00002 -0.00238 -0.00232 -3.13156 D57 -3.03830 -0.00036 0.00409 -0.00809 -0.00400 -3.04230 D58 0.05460 0.00012 0.00525 -0.00139 0.00388 0.05848 D59 3.14115 -0.00001 -0.00154 0.00392 0.00240 -3.13964 D60 -0.04674 0.00001 -0.00123 0.00111 -0.00009 -0.04683 D61 0.03650 0.00024 0.00441 0.00566 0.01009 0.04659 D62 3.13179 0.00026 0.00471 0.00285 0.00760 3.13939 D63 -3.11472 0.00002 0.00408 -0.00601 -0.00190 -3.11662 D64 0.07222 0.00001 0.00636 -0.00680 -0.00042 0.07180 D65 0.07391 -0.00001 0.00376 -0.00320 0.00057 0.07447 D66 -3.02234 -0.00002 0.00604 -0.00399 0.00204 -3.02029 D67 -0.03571 0.00002 -0.00205 0.00310 0.00105 -0.03466 D68 3.05832 0.00004 -0.00441 0.00392 -0.00049 3.05783 D69 3.06406 0.00026 -0.00135 0.00568 0.00437 3.06843 D70 -0.02818 -0.00008 -0.00241 -0.00091 -0.00333 -0.03151 D71 0.06973 -0.00007 -0.00078 -0.00117 -0.00195 0.06778 D72 -3.13156 0.00015 0.00052 0.00466 0.00518 -3.12638 D73 -3.06666 -0.00012 -0.00169 -0.00352 -0.00522 -3.07187 D74 0.01524 0.00011 -0.00040 0.00231 0.00191 0.01715 D75 0.01694 -0.00055 -0.00610 -0.01209 -0.01818 -0.00123 D76 -3.13851 -0.00036 -0.00357 -0.00753 -0.01111 3.13357 D77 -3.13133 -0.00002 0.00080 -0.00204 -0.00124 -3.13257 D78 -0.00360 0.00016 0.00332 0.00252 0.00583 0.00223 D79 -3.08717 0.00011 0.00281 0.00150 0.00431 -3.08285 D80 0.05445 0.00009 0.00270 0.00110 0.00381 0.05825 D81 0.06909 -0.00009 0.00012 -0.00329 -0.00317 0.06592 D82 -3.07248 -0.00011 0.00002 -0.00369 -0.00367 -3.07616 D83 -3.13976 0.00000 0.00012 -0.00002 0.00009 -3.13966 D84 0.00622 0.00001 0.00038 0.00005 0.00043 0.00664 D85 0.00181 0.00002 0.00022 0.00038 0.00060 0.00241 D86 -3.13540 0.00003 0.00048 0.00045 0.00093 -3.13447 D87 3.13988 0.00000 -0.00001 -0.00004 -0.00005 3.13982 D88 -0.00036 0.00000 -0.00023 0.00020 -0.00003 -0.00039 D89 -0.00170 -0.00001 -0.00011 -0.00043 -0.00054 -0.00224 D90 3.14126 -0.00001 -0.00033 -0.00020 -0.00052 3.14073 D91 -0.00066 -0.00001 -0.00014 -0.00003 -0.00017 -0.00083 D92 -3.14086 -0.00000 0.00001 -0.00002 -0.00001 -3.14087 D93 3.13666 -0.00001 -0.00040 -0.00010 -0.00050 3.13616 D94 -0.00354 -0.00001 -0.00025 -0.00009 -0.00034 -0.00388 D95 -0.00064 -0.00001 -0.00004 -0.00027 -0.00032 -0.00096 D96 3.14133 -0.00001 0.00004 -0.00017 -0.00014 3.14120 D97 3.13956 -0.00001 -0.00019 -0.00028 -0.00047 3.13909 D98 -0.00165 -0.00001 -0.00011 -0.00018 -0.00029 -0.00195 D99 0.00076 0.00001 0.00015 0.00022 0.00037 0.00113 D100 -3.14121 0.00000 0.00005 0.00012 0.00017 -3.14104 D101 -3.14121 0.00001 0.00007 0.00012 0.00019 -3.14103 D102 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 D103 0.00042 -0.00000 -0.00007 0.00013 0.00007 0.00049 D104 3.14065 -0.00000 0.00015 -0.00010 0.00004 3.14069 D105 -3.14079 0.00001 0.00003 0.00024 0.00027 -3.14053 D106 -0.00057 0.00001 0.00024 -0.00000 0.00024 -0.00033 Item Value Threshold Converged? Maximum Force 0.004913 0.000002 NO RMS Force 0.000763 0.000001 NO Maximum Displacement 0.118217 0.000006 NO RMS Displacement 0.031566 0.000004 NO Predicted change in Energy=-2.153716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174413 5.326611 7.735188 2 9 0 -0.365257 7.458955 1.375991 3 9 0 2.925637 10.166902 4.794516 4 8 0 2.663762 5.916473 5.004780 5 1 0 1.715497 5.720662 4.967682 6 7 0 5.257890 6.060744 1.660831 7 7 0 4.965576 8.137171 2.536555 8 7 0 4.756017 7.180400 3.485151 9 7 0 1.847782 7.714133 8.752620 10 7 0 -0.051444 9.172644 15.991979 11 6 0 5.264632 7.412134 1.469540 12 6 0 4.931077 5.956038 2.940658 13 6 0 4.374417 7.537843 4.838319 14 6 0 2.854572 7.316714 5.112873 15 6 0 1.978379 8.111022 4.076043 16 6 0 1.161220 7.417992 3.172453 17 6 0 0.424314 8.143733 2.244180 18 6 0 0.429657 9.541402 2.218802 19 6 0 1.264322 10.228755 3.091853 20 6 0 2.023563 9.505196 3.977060 21 6 0 2.499691 7.829697 6.460557 22 6 0 2.166384 7.108535 7.592228 23 6 0 1.765573 5.487827 9.369351 24 6 0 1.628833 6.838810 9.746835 25 6 0 1.270229 7.315832 11.096149 26 6 0 1.104033 6.425649 12.170912 27 6 0 0.763976 6.894602 13.433499 28 6 0 0.584819 8.272483 13.640778 29 6 0 0.750712 9.171973 12.573083 30 6 0 1.090369 8.692668 11.315471 31 6 0 0.233542 8.760657 14.941336 32 1 0 5.499089 7.873907 0.520193 33 1 0 4.812131 5.044169 3.506200 34 1 0 1.116178 6.336899 3.144791 35 1 0 -0.258480 10.045842 1.540904 36 1 0 2.500369 8.906632 6.585291 37 1 0 1.632651 4.609760 9.985429 38 1 0 1.242273 5.359453 12.034989 39 1 0 0.638359 6.201436 14.257156 40 1 0 0.612818 10.235045 12.733865 41 1 0 1.218601 9.381194 10.489135 42 1 0 4.628727 8.584726 4.983032 43 1 0 4.938098 6.922682 5.542739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.171903 0.000000 3 F 5.713169 5.463449 0.000000 4 O 2.835935 4.972154 4.263676 0.000000 5 H 2.832838 4.500160 4.611234 0.968981 0.000000 6 N 6.851611 5.801371 5.667444 4.234655 4.857928 7 N 6.535719 5.497696 3.657807 4.040048 4.723654 8 N 5.306978 5.545592 3.739509 2.878248 3.684222 9 N 2.615745 7.705668 4.779585 4.236002 4.279859 10 N 9.376621 14.719454 11.629047 11.776822 11.686462 11 C 7.290898 5.630860 4.910714 4.636750 5.262550 12 C 5.566227 5.723468 5.018960 3.066412 3.808436 13 C 4.256925 5.870131 3.002138 2.362814 3.223157 14 C 3.361497 4.934756 2.868793 1.417310 1.966204 15 C 4.602251 3.634295 2.374899 2.479586 2.564752 16 C 5.120447 2.357771 3.647021 2.805283 2.531995 17 C 6.414841 1.358711 4.105368 4.194845 3.867284 18 C 7.158153 2.383024 3.640807 5.088517 4.879322 19 C 6.813211 3.643007 2.379675 4.920721 4.903590 20 C 5.621997 4.081558 1.385579 3.787479 3.924148 21 C 2.827708 5.847922 2.901663 2.409696 2.700309 22 C 1.787668 6.721131 4.213937 2.891934 3.002955 23 C 1.692227 8.504092 6.645946 4.476601 4.408108 24 C 2.575098 8.627398 6.106010 4.940533 4.908978 25 C 4.008817 9.857828 7.111930 6.403508 6.348302 26 C 4.693533 10.943348 8.469146 7.351562 7.263431 27 C 6.076075 12.123414 9.487505 8.695357 8.599628 28 C 6.788297 12.328401 9.344764 9.189845 9.111138 29 C 6.341842 11.382209 8.137953 8.457969 8.407406 30 C 5.032288 10.120976 6.932851 7.071608 7.036905 31 C 8.215122 13.640805 10.591640 10.617462 10.531455 32 H 8.342561 5.940970 5.490931 5.655276 6.223519 33 H 4.992160 6.097075 5.609011 2.760824 3.490374 34 H 4.817913 2.565601 4.545840 2.455877 2.015406 35 H 8.158386 2.594337 4.554036 6.131037 5.860595 36 H 3.774263 6.119182 2.230697 3.386113 3.658290 37 H 2.423008 9.286117 7.713573 5.251433 5.139917 38 H 4.399801 10.982090 8.852667 7.194076 7.092337 39 H 6.757281 12.981256 10.511808 9.475754 9.364064 40 H 7.177610 11.733056 8.269645 9.088190 9.050368 41 H 4.993741 9.447381 5.996665 6.646121 6.643256 42 H 4.920705 6.262426 2.332238 3.313780 4.085341 43 H 3.871980 6.765718 3.890347 2.544496 3.487220 6 7 8 9 10 6 N 0.000000 7 N 2.272419 0.000000 8 N 2.198556 1.363511 0.000000 9 N 8.040895 6.966999 6.040607 0.000000 10 N 15.596626 14.397609 13.546271 7.625132 0.000000 11 C 1.364878 1.324248 2.091669 8.050424 15.564745 12 C 1.325038 2.218520 1.351363 6.810030 14.335587 13 C 3.613692 2.450873 1.450671 4.662265 12.110531 14 C 4.389760 3.430293 2.506702 3.797278 11.412464 15 C 4.559833 3.360663 2.988391 4.695205 12.134116 16 C 4.572726 3.923609 3.616184 5.630038 12.995753 17 C 5.295526 4.550669 4.607783 6.676122 13.794455 18 C 5.978138 4.758928 5.088748 6.931145 13.786510 19 C 5.947161 4.287466 4.651783 6.221578 13.009991 20 C 5.262132 3.549928 3.621182 5.103409 12.197317 21 C 5.811560 4.644667 3.790203 2.385769 9.957901 22 C 6.770284 5.869702 4.855867 1.347132 8.929453 23 C 8.482086 7.996634 6.814057 2.311613 7.793499 24 C 8.897128 8.050325 7.007470 1.342606 6.875460 25 C 10.319976 9.359318 8.372356 2.446291 5.400345 26 C 11.307054 10.519585 9.452464 3.728012 4.845788 27 C 12.628788 11.744821 10.723232 4.874105 3.521392 28 C 13.047931 11.937886 11.033055 5.079461 2.596780 29 C 12.209489 10.934705 10.129133 4.233768 3.511739 30 C 10.840079 9.612241 8.777120 2.845946 4.837752 31 C 14.453560 13.291331 12.417494 6.480832 1.163959 32 H 2.155642 2.102298 3.134339 9.007243 16.488520 33 H 2.153488 3.245060 2.137071 6.590978 14.021175 34 H 4.408194 4.292877 3.751768 5.820633 13.208143 35 H 6.806300 5.650230 6.093934 7.866515 14.478912 36 H 6.320862 4.802247 4.204603 2.558366 9.750297 37 H 9.194924 8.890261 7.656188 3.347123 7.728825 38 H 11.146305 10.573502 9.421357 4.084740 5.645520 39 H 13.417423 12.642957 11.573658 5.835312 3.509062 40 H 12.712732 11.284180 10.584690 4.871390 3.490737 41 H 10.260613 8.878679 8.149392 2.488060 5.651354 42 H 4.219401 2.509785 2.057178 4.764597 11.976918 43 H 3.989287 3.242357 2.081644 4.525459 11.795952 11 12 13 14 15 11 C 0.000000 12 C 2.096583 0.000000 13 C 3.486683 2.532409 0.000000 14 C 4.369368 3.298763 1.560195 0.000000 15 C 4.252265 3.827726 2.578875 1.572786 0.000000 16 C 4.442739 4.050044 3.621340 2.577388 1.401611 17 C 4.956206 5.057865 4.764448 3.849612 2.402479 18 C 5.335930 5.799887 5.141716 4.382362 2.809603 19 C 5.154390 5.632412 4.468091 3.885022 2.441986 20 C 4.601423 4.703647 3.184142 2.601942 1.398413 21 C 5.720971 4.670325 2.496284 1.485040 2.456994 22 C 6.868670 5.532530 3.555802 2.581500 3.661132 23 C 8.851745 7.181068 5.615949 4.759028 5.911476 24 C 9.058771 7.616308 5.667487 4.817097 5.822249 25 C 10.422865 9.042283 6.988971 6.189485 7.100401 26 C 11.524023 10.003219 8.105511 7.326274 8.314558 27 C 12.792969 11.328961 9.344847 8.589621 9.514013 28 C 13.068278 11.779154 9.611662 8.876398 9.667070 29 C 12.114502 10.981862 8.696447 7.970127 8.650576 30 C 10.770636 9.611331 7.353373 6.593776 7.316843 31 C 14.443672 13.188973 10.986950 10.273921 11.023660 32 H 1.081417 3.139985 4.474822 5.328850 5.009560 33 H 3.155946 1.079579 2.860864 3.402631 4.214316 34 H 4.601333 3.839294 3.863473 2.802749 2.181315 35 H 6.119336 6.754058 6.215040 5.467924 3.895381 36 H 6.003797 5.281827 2.904746 2.195748 2.683616 37 H 9.672897 7.894357 6.525618 5.706355 6.877442 38 H 11.490064 9.832092 8.145414 7.371978 8.453272 39 H 13.652520 12.105816 10.220499 9.474880 10.444962 40 H 12.509725 11.526672 9.152277 8.462956 9.018543 41 H 10.079715 9.082603 6.729698 5.986874 6.581668 42 H 3.758187 3.342560 1.087005 2.184569 2.841016 43 H 4.115475 2.775838 1.091956 2.163591 3.510454 16 17 18 19 20 16 C 0.000000 17 C 1.389756 0.000000 18 C 2.439981 1.397909 0.000000 19 C 2.813808 2.402390 1.389726 0.000000 20 C 2.397383 2.722875 2.373461 1.372434 0.000000 21 C 3.573882 4.709951 5.020703 4.316223 3.033439 22 C 4.543185 5.719096 6.148884 5.550033 4.339795 23 C 6.518613 7.721455 8.327454 7.882552 6.729236 24 C 6.616389 7.709962 8.087849 7.477524 6.368338 25 C 7.925104 8.930752 9.190594 8.517858 7.486138 26 C 9.053192 10.097219 10.450225 9.844725 8.801612 27 C 10.282063 11.263950 11.527652 10.877342 9.890703 28 C 10.518946 11.398456 11.493293 10.750281 9.847691 29 C 9.571666 10.385087 10.365842 9.553758 8.696137 30 C 8.242485 9.112260 9.160037 8.367659 7.441998 31 C 11.881496 12.713566 12.747976 11.984492 11.134355 32 H 5.104845 5.366402 5.600442 5.485617 5.166267 33 H 4.367559 5.518417 6.410037 6.295916 5.281911 34 H 1.082384 2.134110 3.405525 3.895034 3.399136 35 H 3.403395 2.139818 1.089742 2.181244 3.381548 36 H 3.956871 4.872090 4.874116 3.934454 2.718179 37 H 7.384108 8.595113 9.278404 8.901132 7.760065 38 H 9.098829 10.211817 10.700774 10.182841 9.095483 39 H 11.163513 12.170863 12.494835 11.885920 10.886413 40 H 9.982842 10.697785 10.539509 9.664000 8.899692 41 H 7.575704 8.375051 8.309423 7.445819 6.562809 42 H 4.082042 5.037149 5.117459 4.195070 2.940430 43 H 4.486467 5.722386 6.183226 5.516664 4.197052 21 22 23 24 25 21 C 0.000000 22 C 1.382695 0.000000 23 C 3.805833 2.438342 0.000000 24 C 3.541168 2.236971 1.409378 0.000000 25 C 4.823312 3.622641 2.562967 1.475397 0.000000 26 C 6.043787 4.749660 3.027522 2.514412 1.405405 27 C 7.246311 6.011070 4.415825 3.787161 2.428361 28 C 7.444351 6.359330 5.233888 4.278806 2.803588 29 C 6.497968 5.574120 4.986659 3.768610 2.428268 30 C 5.128459 4.186863 3.809762 2.487439 1.405748 31 C 8.827555 7.776553 6.641201 5.711671 4.236473 32 H 6.654793 7.855342 9.896470 10.058887 11.403751 33 H 4.672769 5.287458 6.622302 7.231849 8.678297 34 H 3.890612 4.634442 6.315678 6.640912 8.012873 35 H 6.059850 7.150263 9.282072 9.010233 10.054482 36 H 1.084134 2.087731 4.469803 3.876960 4.938798 37 H 4.852265 3.500880 1.080843 2.241786 2.947521 38 H 6.225551 4.863269 2.719549 2.752013 2.170166 39 H 8.179409 6.897750 5.066605 4.661575 3.410734 40 H 6.978566 6.214906 5.931684 4.635628 3.411174 41 H 4.503084 3.802017 4.087958 2.680115 2.153334 42 H 2.699249 3.879456 6.085083 5.894184 7.089415 43 H 2.758785 3.452151 5.173653 5.350952 6.666947 26 27 28 29 30 26 C 0.000000 27 C 1.389130 0.000000 28 C 2.416792 1.404855 0.000000 29 C 2.798012 2.434525 1.405908 0.000000 30 C 2.423085 2.797431 2.416442 1.388051 0.000000 31 C 3.726294 2.457050 1.432885 2.458713 3.726348 32 H 12.536077 13.788901 14.016371 13.019378 11.689534 33 H 9.525530 10.879473 11.445604 10.758357 9.388704 34 H 9.026566 10.309831 10.686187 9.852101 8.503548 35 H 11.311910 12.345426 12.258177 11.112654 9.959549 36 H 6.269306 7.345834 7.338350 6.243825 4.940494 37 H 2.890195 4.226617 5.279685 5.318605 4.328189 38 H 1.083678 2.131028 3.390656 3.881556 3.413371 39 H 2.149311 1.083821 2.161486 3.416550 3.881244 40 H 3.881972 3.416269 2.162158 1.083969 2.149145 41 H 3.402462 3.880606 3.400555 2.146050 1.083209 42 H 8.291605 9.444746 9.560715 8.543578 7.254751 43 H 7.673316 8.926823 9.292537 8.486415 7.159770 31 32 33 34 35 31 C 0.000000 32 H 15.377960 0.000000 33 H 12.866161 4.170799 0.000000 34 H 12.075269 5.334868 3.932154 0.000000 35 H 13.470908 6.237688 7.388519 4.268301 0.000000 36 H 8.659290 6.844286 5.453775 4.511824 5.861304 37 H 6.614263 10.732878 7.230367 7.074184 10.219460 38 H 4.586129 12.531299 9.251136 8.944659 11.590527 39 H 2.679849 14.667242 11.590629 11.123458 13.314910 40 H 2.681529 13.365044 11.389874 10.363361 11.228416 41 H 4.601902 10.953277 8.971322 7.950950 9.093644 42 H 10.886525 4.602143 3.840600 4.557396 6.153689 43 H 10.669799 5.142519 2.773476 4.549766 7.264518 36 37 38 39 40 36 H 0.000000 37 H 5.547700 0.000000 38 H 6.623027 2.217010 0.000000 39 H 8.345219 4.665802 2.451872 0.000000 40 H 6.567534 6.343327 4.965484 4.311736 0.000000 41 H 4.136198 4.815780 4.308668 4.964425 2.476863 42 H 2.683424 7.056968 8.461711 10.373644 8.884059 43 H 3.311418 6.001090 7.632307 9.744178 9.021756 41 42 43 41 H 0.000000 42 H 6.525373 0.000000 43 H 6.659261 1.780834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3092118 0.0577942 0.0546090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1663792929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.05D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= -0.029240 0.009345 -0.001443 Rot= 0.999999 -0.000099 0.000140 0.001192 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2677 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 941 574. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75229354 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000617291 -0.000510679 -0.000719521 2 9 0.000428460 0.000403975 0.000377305 3 9 -0.000090209 -0.000063638 0.000472872 4 8 0.000271875 -0.000610018 0.000489746 5 1 -0.000255216 0.000041503 0.000047403 6 7 0.000064272 0.000547618 0.000711413 7 7 0.000556205 -0.000691391 -0.000210692 8 7 -0.000586145 -0.000035099 0.001300120 9 7 0.000151450 0.000022653 0.000353427 10 7 0.000027424 -0.000567254 0.000016814 11 6 -0.000286016 0.000420689 -0.001121954 12 6 0.000141253 -0.000306546 -0.000282102 13 6 0.000265153 0.000022216 -0.000478583 14 6 0.000416579 0.001024289 -0.000943031 15 6 -0.000089258 -0.000799269 0.000210303 16 6 -0.000107714 0.000128839 0.000227426 17 6 -0.000372664 -0.000516757 -0.000100167 18 6 0.000009701 0.000761692 -0.000002539 19 6 0.000016843 -0.001254241 -0.000029901 20 6 -0.000085688 0.000761555 -0.000358300 21 6 -0.000463119 0.000113563 0.000574515 22 6 -0.000469681 0.000420289 -0.000021891 23 6 -0.000541137 0.000167370 0.000269299 24 6 0.000421890 0.000026902 -0.000561764 25 6 0.000062187 -0.000275994 -0.000005679 26 6 -0.000081825 0.000193107 0.000170277 27 6 0.000117384 -0.000067256 -0.000476576 28 6 -0.000058857 -0.000423754 0.000377726 29 6 0.000051302 -0.000182239 -0.000183846 30 6 -0.000113209 0.000327174 0.000276810 31 6 -0.000002165 0.001119729 -0.000232599 32 1 0.000052878 0.000039274 -0.000097444 33 1 -0.000038419 -0.000079663 0.000060101 34 1 0.000058789 -0.000076496 -0.000252479 35 1 0.000078167 0.000048992 0.000034197 36 1 0.000054324 0.000106536 -0.000037478 37 1 -0.000053244 0.000054041 0.000064157 38 1 0.000016176 -0.000121063 -0.000049532 39 1 -0.000010667 -0.000038762 0.000059715 40 1 -0.000017717 0.000089017 0.000048269 41 1 0.000023254 -0.000040207 -0.000028650 42 1 -0.000090570 -0.000038374 0.000007957 43 1 -0.000089335 -0.000142324 0.000044877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300120 RMS 0.000386982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174083 RMS 0.000255891 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= -1.91D-04 DEPred=-2.15D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 4.2426D-01 2.7225D-01 Trust test= 8.88D-01 RLast= 9.07D-02 DXMaxT set to 2.72D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00791 0.01014 0.01068 0.01079 Eigenvalues --- 0.01338 0.01373 0.01463 0.01493 0.01606 Eigenvalues --- 0.01649 0.01733 0.01758 0.01826 0.01958 Eigenvalues --- 0.02019 0.02021 0.02030 0.02081 0.02085 Eigenvalues --- 0.02093 0.02122 0.02129 0.02129 0.02162 Eigenvalues --- 0.02162 0.02165 0.02166 0.02233 0.02242 Eigenvalues --- 0.02253 0.02316 0.02402 0.02440 0.02450 Eigenvalues --- 0.02563 0.03555 0.04458 0.05458 0.06684 Eigenvalues --- 0.07264 0.08010 0.09455 0.12092 0.12910 Eigenvalues --- 0.15978 0.15992 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16073 Eigenvalues --- 0.16173 0.17018 0.19323 0.22001 0.22075 Eigenvalues --- 0.22847 0.22973 0.23480 0.23549 0.23703 Eigenvalues --- 0.23800 0.23961 0.24612 0.24960 0.24976 Eigenvalues --- 0.24986 0.24997 0.24999 0.24999 0.25308 Eigenvalues --- 0.26102 0.26394 0.27295 0.27724 0.33187 Eigenvalues --- 0.33976 0.34355 0.34775 0.34990 0.35000 Eigenvalues --- 0.35128 0.35346 0.35385 0.35402 0.35540 Eigenvalues --- 0.35622 0.35805 0.35875 0.35935 0.36910 Eigenvalues --- 0.38676 0.40557 0.41129 0.41362 0.41894 Eigenvalues --- 0.42548 0.43514 0.43988 0.44776 0.44954 Eigenvalues --- 0.45557 0.45775 0.46085 0.46144 0.47667 Eigenvalues --- 0.47984 0.48639 0.50165 0.50393 0.51365 Eigenvalues --- 0.52463 0.52853 0.53224 0.54609 0.55190 Eigenvalues --- 0.58299 0.61864 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.02746858D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83464 0.16536 Iteration 1 RMS(Cart)= 0.00958310 RMS(Int)= 0.00013574 Iteration 2 RMS(Cart)= 0.00014024 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37820 0.00029 -0.00042 0.00178 0.00136 3.37956 R2 3.19785 0.00038 -0.00047 0.00162 0.00115 3.19899 R3 2.56759 -0.00069 0.00026 -0.00130 -0.00104 2.56655 R4 2.61836 0.00019 -0.00010 0.00117 0.00107 2.61944 R5 1.83111 0.00024 -0.00028 0.00107 0.00078 1.83189 R6 2.67833 0.00052 -0.00020 0.00116 0.00096 2.67929 R7 2.57925 -0.00008 0.00008 -0.00036 -0.00028 2.57897 R8 2.50396 0.00007 0.00010 -0.00009 0.00001 2.50397 R9 2.57666 0.00050 -0.00011 0.00096 0.00085 2.57751 R10 2.50247 -0.00002 -0.00000 0.00002 0.00002 2.50249 R11 2.55371 0.00014 -0.00017 0.00055 0.00038 2.55409 R12 2.74137 -0.00034 0.00018 -0.00102 -0.00084 2.74054 R13 2.54571 -0.00020 -0.00010 0.00020 0.00010 2.54581 R14 2.53716 -0.00049 0.00010 -0.00115 -0.00106 2.53610 R15 2.19956 -0.00019 0.00007 -0.00028 -0.00021 2.19935 R16 2.04358 0.00011 -0.00008 0.00042 0.00035 2.04393 R17 2.04011 0.00010 -0.00009 0.00041 0.00033 2.04043 R18 2.94834 -0.00003 0.00016 -0.00045 -0.00028 2.94806 R19 2.05414 -0.00006 -0.00022 0.00057 0.00035 2.05449 R20 2.06350 0.00006 -0.00019 0.00061 0.00041 2.06391 R21 2.97214 -0.00061 0.00121 -0.00467 -0.00345 2.96868 R22 2.80632 0.00011 -0.00037 0.00155 0.00118 2.80750 R23 2.64866 0.00000 -0.00016 0.00047 0.00031 2.64897 R24 2.64262 0.00001 0.00071 -0.00157 -0.00086 2.64176 R25 2.62626 0.00007 -0.00013 0.00048 0.00034 2.62660 R26 2.04541 0.00008 -0.00003 0.00027 0.00024 2.04565 R27 2.64167 0.00021 0.00014 -0.00025 -0.00011 2.64156 R28 2.62620 -0.00060 0.00012 -0.00074 -0.00062 2.62558 R29 2.05931 -0.00005 -0.00001 -0.00001 -0.00002 2.05929 R30 2.59352 -0.00064 0.00004 -0.00075 -0.00071 2.59282 R31 2.61292 -0.00066 -0.00014 -0.00075 -0.00090 2.61202 R32 2.04872 0.00010 -0.00014 0.00029 0.00015 2.04887 R33 2.66334 -0.00007 0.00008 0.00005 0.00012 2.66346 R34 2.04250 -0.00000 -0.00006 0.00016 0.00010 2.04260 R35 2.78810 -0.00002 0.00005 -0.00020 -0.00015 2.78794 R36 2.65583 -0.00012 0.00008 -0.00041 -0.00032 2.65551 R37 2.65648 0.00022 0.00008 0.00013 0.00021 2.65669 R38 2.62507 -0.00021 -0.00006 -0.00014 -0.00019 2.62488 R39 2.04786 0.00013 -0.00015 0.00061 0.00046 2.04832 R40 2.65479 0.00015 0.00008 -0.00001 0.00007 2.65486 R41 2.04813 0.00007 -0.00009 0.00037 0.00028 2.04840 R42 2.65678 -0.00004 0.00006 -0.00022 -0.00016 2.65662 R43 2.70776 -0.00001 -0.00012 0.00031 0.00019 2.70795 R44 2.62304 -0.00020 -0.00010 -0.00002 -0.00012 2.62291 R45 2.04840 0.00010 -0.00008 0.00038 0.00030 2.04871 R46 2.04697 -0.00000 -0.00008 0.00021 0.00013 2.04710 A1 1.55197 -0.00049 -0.00012 -0.00075 -0.00087 1.55111 A2 1.91168 -0.00017 0.00065 -0.00241 -0.00175 1.90992 A3 1.78731 0.00070 -0.00034 0.00283 0.00249 1.78981 A4 1.78348 0.00073 -0.00035 0.00314 0.00279 1.78627 A5 1.91296 -0.00050 0.00026 -0.00192 -0.00166 1.91131 A6 2.11352 0.00022 0.00007 0.00039 0.00046 2.11398 A7 2.25642 0.00029 -0.00032 0.00152 0.00120 2.25763 A8 1.96421 -0.00033 -0.00035 -0.00013 -0.00047 1.96374 A9 2.01313 -0.00080 0.00037 -0.00350 -0.00313 2.01001 A10 2.14945 0.00039 -0.00017 0.00165 0.00148 2.15093 A11 2.12060 0.00041 -0.00021 0.00184 0.00162 2.12222 A12 1.92787 -0.00012 0.00005 -0.00054 -0.00049 1.92738 A13 2.21417 0.00008 0.00011 -0.00001 0.00009 2.21427 A14 2.14115 0.00005 -0.00016 0.00055 0.00039 2.14154 A15 1.96652 -0.00007 -0.00021 0.00020 -0.00000 1.96651 A16 1.87543 0.00011 0.00041 -0.00014 0.00027 1.87570 A17 1.90407 0.00002 -0.00055 0.00112 0.00057 1.90464 A18 1.91875 -0.00001 0.00063 -0.00170 -0.00107 1.91768 A19 1.88546 -0.00009 -0.00004 -0.00073 -0.00077 1.88469 A20 1.91337 0.00005 -0.00027 0.00133 0.00106 1.91443 A21 1.83149 -0.00024 -0.00072 0.00148 0.00077 1.83226 A22 1.95376 0.00033 -0.00026 0.00135 0.00109 1.95485 A23 1.95877 -0.00021 -0.00113 -0.00043 -0.00156 1.95721 A24 1.93382 0.00022 0.00093 -0.00093 -0.00000 1.93382 A25 1.92147 0.00033 0.00028 0.00049 0.00077 1.92224 A26 1.86573 -0.00041 0.00089 -0.00191 -0.00101 1.86471 A27 2.09448 0.00086 -0.00136 0.00447 0.00311 2.09759 A28 2.13195 -0.00088 0.00173 -0.00519 -0.00345 2.12850 A29 2.05574 0.00003 -0.00033 0.00059 0.00026 2.05600 A30 2.07320 -0.00018 0.00021 -0.00091 -0.00070 2.07251 A31 2.13483 0.00024 -0.00028 0.00124 0.00095 2.13579 A32 2.07424 -0.00006 0.00012 -0.00056 -0.00044 2.07380 A33 2.06206 0.00004 -0.00017 0.00042 0.00025 2.06231 A34 2.08808 -0.00012 0.00024 -0.00104 -0.00081 2.08728 A35 2.13201 0.00008 -0.00005 0.00072 0.00066 2.13268 A36 2.07762 -0.00030 0.00030 -0.00123 -0.00092 2.07669 A37 2.06201 0.00023 -0.00020 0.00107 0.00087 2.06288 A38 2.14255 0.00007 -0.00010 0.00019 0.00009 2.14264 A39 2.06769 0.00051 -0.00048 0.00145 0.00098 2.06866 A40 2.04361 -0.00021 0.00082 -0.00235 -0.00153 2.04208 A41 2.08164 0.00035 -0.00125 0.00312 0.00187 2.08351 A42 2.15723 -0.00013 0.00038 -0.00059 -0.00022 2.15701 A43 2.23978 -0.00093 -0.00078 -0.00136 -0.00213 2.23765 A44 2.03465 0.00040 0.00061 0.00004 0.00065 2.03530 A45 2.00875 0.00053 0.00016 0.00132 0.00149 2.01023 A46 1.96090 0.00047 0.00038 0.00025 0.00063 1.96152 A47 2.19476 -0.00073 -0.00054 -0.00058 -0.00112 2.19364 A48 2.12650 0.00026 0.00011 0.00035 0.00046 2.12696 A49 1.95348 0.00006 0.00016 -0.00015 0.00002 1.95350 A50 2.09758 0.00006 -0.00031 0.00115 0.00084 2.09842 A51 2.23208 -0.00013 0.00016 -0.00099 -0.00083 2.23126 A52 1.99411 0.00029 -0.00008 0.00083 0.00075 1.99487 A53 2.10143 -0.00018 0.00015 -0.00070 -0.00055 2.10088 A54 2.18763 -0.00012 -0.00009 -0.00013 -0.00022 2.18741 A55 2.12156 0.00001 -0.00027 0.00071 0.00044 2.12200 A56 2.08340 0.00001 0.00012 -0.00030 -0.00019 2.08322 A57 2.07822 -0.00002 0.00016 -0.00041 -0.00025 2.07797 A58 2.10621 -0.00003 -0.00010 0.00012 0.00002 2.10622 A59 2.10851 -0.00002 0.00015 -0.00044 -0.00029 2.10823 A60 2.06846 0.00005 -0.00005 0.00032 0.00027 2.06872 A61 2.09028 0.00010 -0.00014 0.00063 0.00048 2.09076 A62 2.09809 -0.00004 -0.00012 0.00020 0.00008 2.09817 A63 2.09482 -0.00006 0.00026 -0.00083 -0.00056 2.09426 A64 2.09487 -0.00008 0.00030 -0.00096 -0.00066 2.09421 A65 2.09363 0.00026 -0.00007 0.00088 0.00081 2.09444 A66 2.09469 -0.00018 -0.00023 0.00008 -0.00015 2.09454 A67 2.08980 0.00001 -0.00023 0.00060 0.00037 2.09018 A68 2.09417 -0.00004 0.00028 -0.00087 -0.00059 2.09358 A69 2.09922 0.00003 -0.00006 0.00027 0.00022 2.09943 A70 2.10699 0.00001 0.00001 0.00002 0.00003 2.10702 A71 2.08105 -0.00006 0.00024 -0.00084 -0.00060 2.08045 A72 2.09514 0.00005 -0.00025 0.00081 0.00057 2.09571 A73 3.15576 -0.00117 -0.00345 -0.03903 -0.04248 3.11328 A74 3.14209 -0.00004 -0.00022 -0.00118 -0.00140 3.14069 D1 -0.01271 0.00026 0.00317 0.00335 0.00652 -0.00618 D2 3.08060 0.00017 0.00209 0.00371 0.00580 3.08640 D3 0.00762 -0.00026 -0.00335 -0.00307 -0.00642 0.00120 D4 3.13985 -0.00008 -0.00080 -0.00176 -0.00255 3.13730 D5 -2.92350 -0.00008 -0.00224 0.00515 0.00291 -2.92058 D6 -0.82484 0.00022 -0.00170 0.00568 0.00398 -0.82085 D7 1.27323 -0.00022 -0.00153 0.00388 0.00235 1.27558 D8 -0.00079 0.00020 0.00119 0.00276 0.00395 0.00316 D9 3.13716 -0.00004 -0.00016 -0.00107 -0.00123 3.13594 D10 -0.00304 -0.00008 -0.00030 -0.00110 -0.00141 -0.00445 D11 3.13956 -0.00009 -0.00003 -0.00241 -0.00244 3.13711 D12 -0.00577 0.00017 0.00124 0.00226 0.00350 -0.00227 D13 -3.12436 0.00014 0.00068 0.00242 0.00310 -3.12126 D14 0.00409 -0.00024 -0.00153 -0.00315 -0.00468 -0.00059 D15 -3.13393 0.00001 -0.00020 0.00061 0.00040 -3.13352 D16 0.00581 -0.00006 -0.00061 -0.00075 -0.00135 0.00446 D17 -3.13674 -0.00005 -0.00087 0.00050 -0.00036 -3.13710 D18 3.12196 -0.00003 0.00002 -0.00095 -0.00092 3.12104 D19 -0.02059 -0.00001 -0.00024 0.00030 0.00006 -0.02052 D20 1.79090 0.00007 0.00138 -0.00257 -0.00119 1.78971 D21 -0.32525 0.00006 0.00044 -0.00047 -0.00003 -0.32528 D22 -2.39839 -0.00008 0.00083 -0.00259 -0.00176 -2.40015 D23 -1.32270 0.00004 0.00069 -0.00232 -0.00163 -1.32433 D24 2.84433 0.00003 -0.00026 -0.00022 -0.00047 2.84386 D25 0.77120 -0.00011 0.00013 -0.00234 -0.00221 0.76899 D26 0.01445 -0.00018 -0.00208 -0.00269 -0.00477 0.00968 D27 -3.08102 -0.00007 -0.00102 -0.00301 -0.00403 -3.08505 D28 -0.00876 -0.00002 -0.00051 0.00034 -0.00017 -0.00893 D29 3.13926 0.00005 0.00060 0.00116 0.00176 3.14102 D30 1.13232 0.00011 -0.00126 -0.00236 -0.00362 1.12870 D31 -0.97952 -0.00026 -0.00101 -0.00437 -0.00538 -0.98491 D32 -3.03965 -0.00010 -0.00287 -0.00175 -0.00462 -3.04427 D33 -3.05957 0.00019 -0.00043 -0.00359 -0.00402 -3.06359 D34 1.11177 -0.00018 -0.00018 -0.00560 -0.00578 1.10599 D35 -0.94835 -0.00002 -0.00204 -0.00297 -0.00502 -0.95337 D36 -0.97228 0.00020 -0.00041 -0.00340 -0.00381 -0.97610 D37 -3.08413 -0.00017 -0.00017 -0.00541 -0.00558 -3.08970 D38 1.13893 -0.00001 -0.00203 -0.00278 -0.00481 1.13412 D39 -0.02411 -0.00032 -0.00299 0.00162 -0.00137 -0.02548 D40 -3.11620 -0.00039 -0.00407 0.00470 0.00064 -3.11557 D41 2.01377 -0.00027 -0.00346 0.00372 0.00027 2.01404 D42 -1.07833 -0.00034 -0.00453 0.00680 0.00228 -1.07605 D43 -2.17565 0.00001 -0.00202 0.00261 0.00058 -2.17506 D44 1.01544 -0.00006 -0.00310 0.00569 0.00259 1.01803 D45 0.13085 -0.00015 -0.00167 -0.00051 -0.00218 0.12867 D46 -3.01270 -0.00015 -0.00222 0.00085 -0.00137 -3.01407 D47 -1.90222 0.00006 -0.00027 -0.00240 -0.00267 -1.90489 D48 1.23742 0.00006 -0.00082 -0.00104 -0.00186 1.23556 D49 2.27928 -0.00015 -0.00210 -0.00040 -0.00250 2.27678 D50 -0.86427 -0.00015 -0.00265 0.00096 -0.00168 -0.86595 D51 -3.11257 0.00001 -0.00073 0.00188 0.00116 -3.11141 D52 -0.01724 -0.00012 0.00060 -0.00407 -0.00347 -0.02071 D53 -0.01834 0.00005 0.00035 -0.00123 -0.00088 -0.01922 D54 3.07699 -0.00009 0.00168 -0.00718 -0.00550 3.07149 D55 0.05084 -0.00026 0.00169 -0.00717 -0.00548 0.04536 D56 -3.13156 0.00003 0.00038 -0.00207 -0.00169 -3.13325 D57 -3.04230 -0.00035 0.00066 -0.00426 -0.00360 -3.04590 D58 0.05848 -0.00007 -0.00064 0.00083 0.00019 0.05867 D59 -3.13964 -0.00009 -0.00040 -0.00075 -0.00114 -3.14078 D60 -0.04683 0.00001 0.00001 0.00140 0.00141 -0.04542 D61 0.04659 0.00003 -0.00167 0.00495 0.00328 0.04987 D62 3.13939 0.00013 -0.00126 0.00709 0.00583 -3.13796 D63 -3.11662 0.00004 0.00031 0.00104 0.00135 -3.11527 D64 0.07180 0.00005 0.00007 0.00040 0.00047 0.07227 D65 0.07447 -0.00006 -0.00009 -0.00118 -0.00127 0.07320 D66 -3.02029 -0.00005 -0.00034 -0.00182 -0.00216 -3.02245 D67 -0.03466 0.00005 -0.00017 0.00073 0.00055 -0.03411 D68 3.05783 0.00004 0.00008 0.00142 0.00150 3.05933 D69 3.06843 0.00030 -0.00072 0.00450 0.00378 3.07221 D70 -0.03151 0.00002 0.00055 -0.00057 -0.00002 -0.03153 D71 0.06778 -0.00003 0.00032 -0.00199 -0.00167 0.06611 D72 -3.12638 -0.00012 -0.00086 -0.00161 -0.00246 -3.12884 D73 -3.07187 -0.00004 0.00086 -0.00334 -0.00248 -3.07435 D74 0.01715 -0.00012 -0.00032 -0.00295 -0.00327 0.01388 D75 -0.00123 0.00022 0.00301 0.00230 0.00530 0.00407 D76 3.13357 0.00015 0.00184 0.00142 0.00326 3.13683 D77 -3.13257 0.00003 0.00020 0.00084 0.00105 -3.13152 D78 0.00223 -0.00005 -0.00096 -0.00003 -0.00099 0.00124 D79 -3.08285 -0.00006 -0.00071 -0.00134 -0.00206 -3.08491 D80 0.05825 -0.00005 -0.00063 -0.00116 -0.00179 0.05646 D81 0.06592 0.00002 0.00052 -0.00043 0.00010 0.06602 D82 -3.07616 0.00003 0.00061 -0.00024 0.00036 -3.07579 D83 -3.13966 0.00000 -0.00002 0.00010 0.00009 -3.13958 D84 0.00664 0.00000 -0.00007 0.00026 0.00019 0.00683 D85 0.00241 -0.00001 -0.00010 -0.00008 -0.00018 0.00224 D86 -3.13447 -0.00001 -0.00015 0.00008 -0.00007 -3.13454 D87 3.13982 -0.00000 0.00001 -0.00014 -0.00013 3.13969 D88 -0.00039 -0.00001 0.00001 -0.00034 -0.00033 -0.00072 D89 -0.00224 0.00001 0.00009 0.00004 0.00013 -0.00212 D90 3.14073 0.00000 0.00009 -0.00016 -0.00007 3.14066 D91 -0.00083 0.00000 0.00003 0.00006 0.00008 -0.00075 D92 -3.14087 0.00000 0.00000 0.00011 0.00011 -3.14076 D93 3.13616 0.00000 0.00008 -0.00010 -0.00002 3.13614 D94 -0.00388 0.00000 0.00006 -0.00005 0.00001 -0.00387 D95 -0.00096 0.00000 0.00005 0.00001 0.00006 -0.00089 D96 3.14120 0.00000 0.00002 -0.00000 0.00002 3.14122 D97 3.13909 0.00000 0.00008 -0.00004 0.00003 3.13912 D98 -0.00195 0.00000 0.00005 -0.00005 -0.00000 -0.00195 D99 0.00113 -0.00001 -0.00006 -0.00005 -0.00011 0.00101 D100 -3.14104 -0.00000 -0.00003 -0.00001 -0.00004 -3.14108 D101 -3.14103 -0.00000 -0.00003 -0.00004 -0.00007 -3.14110 D102 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D103 0.00049 0.00000 -0.00001 0.00003 0.00002 0.00051 D104 3.14069 0.00001 -0.00001 0.00022 0.00022 3.14091 D105 -3.14053 -0.00000 -0.00004 -0.00001 -0.00006 -3.14058 D106 -0.00033 0.00000 -0.00004 0.00018 0.00014 -0.00019 Item Value Threshold Converged? Maximum Force 0.001174 0.000002 NO RMS Force 0.000256 0.000001 NO Maximum Displacement 0.085500 0.000006 NO RMS Displacement 0.009596 0.000004 NO Predicted change in Energy=-5.151155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178810 5.332248 7.732130 2 9 0 -0.368625 7.458051 1.380155 3 9 0 2.924883 10.163626 4.797639 4 8 0 2.669485 5.919262 5.010929 5 1 0 1.720961 5.722683 4.973677 6 7 0 5.261281 6.051752 1.666776 7 7 0 4.960539 8.130513 2.527849 8 7 0 4.756908 7.180137 3.484775 9 7 0 1.852956 7.719625 8.753250 10 7 0 -0.055148 9.127399 16.007078 11 6 0 5.258165 7.401230 1.463318 12 6 0 4.938193 5.953040 2.948029 13 6 0 4.375538 7.545911 4.835305 14 6 0 2.857020 7.320900 5.113179 15 6 0 1.977551 8.109520 4.077552 16 6 0 1.159052 7.415891 3.175386 17 6 0 0.421157 8.142019 2.247929 18 6 0 0.427836 9.539589 2.220690 19 6 0 1.264097 10.226011 3.092424 20 6 0 2.023676 9.503115 3.977302 21 6 0 2.501716 7.836519 6.460433 22 6 0 2.169748 7.115092 7.591746 23 6 0 1.761871 5.492134 9.365007 24 6 0 1.630439 6.843059 9.744819 25 6 0 1.270942 7.318778 11.094267 26 6 0 1.098288 6.427645 12.166999 27 6 0 0.757400 6.895924 13.429500 28 6 0 0.583649 8.274143 13.639359 29 6 0 0.755911 9.174444 12.573469 30 6 0 1.096412 8.696059 11.315807 31 6 0 0.231513 8.762136 14.939862 32 1 0 5.488198 7.857605 0.510078 33 1 0 4.825388 5.043890 3.519505 34 1 0 1.116413 6.334653 3.144830 35 1 0 -0.259432 10.044618 1.542370 36 1 0 2.500422 8.913733 6.583428 37 1 0 1.624153 4.613992 9.980018 38 1 0 1.232281 5.360889 12.029284 39 1 0 0.626838 6.201903 14.251860 40 1 0 0.622153 10.237915 12.736183 41 1 0 1.229799 9.385158 10.490675 42 1 0 4.624765 8.595289 4.971942 43 1 0 4.941799 6.937897 5.544186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166313 0.000000 3 F 5.701761 5.463198 0.000000 4 O 2.826709 4.978002 4.257387 0.000000 5 H 2.823318 4.504584 4.604605 0.969396 0.000000 6 N 6.841625 5.809963 5.671734 4.233003 4.855692 7 N 6.530914 5.492668 3.664613 4.037851 4.719596 8 N 5.301067 5.547770 3.739135 2.876853 3.682115 9 N 2.616952 7.704958 4.771690 4.232374 4.276724 10 N 9.373821 14.725212 11.644994 11.774170 11.682577 11 C 7.284306 5.627692 4.918611 4.634979 5.258512 12 C 5.557625 5.734597 5.020309 3.066550 3.808791 13 C 4.256467 5.869656 2.993034 2.363778 3.223365 14 C 3.357620 4.935491 2.860989 1.417820 1.965805 15 C 4.594527 3.633856 2.373881 2.479354 2.562395 16 C 5.113256 2.357632 3.646905 2.809008 2.533090 17 C 6.407855 1.358161 4.105673 4.198785 3.869415 18 C 7.151475 2.381943 3.642160 5.090893 4.880561 19 C 6.805328 3.641325 2.381146 4.919742 4.901816 20 C 5.614173 4.080511 1.386146 3.785427 3.921233 21 C 2.827164 5.847335 2.891259 2.409374 2.699690 22 C 1.788385 6.718990 4.203668 2.887968 2.999082 23 C 1.692835 8.494804 6.635984 4.468131 4.397568 24 C 2.575690 8.622185 6.097240 4.933835 4.901758 25 C 4.009301 9.852490 7.104661 6.396997 6.341267 26 C 4.694198 10.934788 8.461766 7.344145 7.254556 27 C 6.076637 12.114893 9.480764 8.688054 8.591035 28 C 6.789304 12.323186 9.339568 9.184007 9.104805 29 C 6.342372 11.379845 8.133046 8.452809 8.402548 30 C 5.032847 10.119099 6.927017 7.066587 7.032328 31 C 8.216295 13.635485 10.586931 10.611755 10.525283 32 H 8.335917 5.934565 5.501954 5.653316 6.218817 33 H 4.983346 6.114145 5.608676 2.763791 3.494688 34 H 4.814231 2.565432 4.545698 2.463109 2.021055 35 H 8.152581 2.593948 4.555304 6.134168 5.863015 36 H 3.774916 6.117557 2.220685 3.386472 3.658095 37 H 2.424157 9.274562 7.703726 5.242929 5.128550 38 H 4.400258 10.971096 8.844653 7.185725 7.081758 39 H 6.758092 12.971108 10.505168 9.468216 9.354755 40 H 7.178392 11.733229 8.266110 9.084156 9.047166 41 H 4.993623 9.448295 5.990825 6.641743 6.640198 42 H 4.924304 6.255253 2.319410 3.314477 4.084598 43 H 3.872895 6.768332 3.876934 2.546643 3.489416 6 7 8 9 10 6 N 0.000000 7 N 2.270053 0.000000 8 N 2.198355 1.363960 0.000000 9 N 8.038445 6.970044 6.039935 0.000000 10 N 15.600266 14.416675 13.555655 7.631560 0.000000 11 C 1.364733 1.324259 2.094381 8.052325 15.579856 12 C 1.325043 2.217755 1.351565 6.807356 14.336972 13 C 3.613396 2.451191 1.450229 4.663034 12.121905 14 C 4.389635 3.429897 2.506209 3.797005 11.420211 15 C 4.563895 3.361583 2.989977 4.693579 12.144197 16 C 4.578762 3.921899 3.618822 5.629060 13.002149 17 C 5.304126 4.548019 4.610178 6.674403 13.802609 18 C 5.986152 4.756599 5.089772 6.929471 13.801002 19 C 5.952679 4.286437 4.650915 6.218816 13.028263 20 C 5.266168 3.551072 3.620686 5.100947 12.213852 21 C 5.812034 4.647306 3.790945 2.385700 9.967064 22 C 6.767092 5.870489 4.854363 1.347186 8.934056 23 C 8.474774 7.996202 6.811514 2.311765 7.786772 24 C 8.891791 8.051817 7.005467 1.342047 6.875704 25 C 10.315316 9.362455 8.371114 2.445359 5.400494 26 C 11.301615 10.522831 9.451601 3.727254 4.833766 27 C 12.623757 11.748897 10.722611 4.872991 3.504801 28 C 13.044616 11.943343 11.033065 5.078651 2.596575 29 C 12.206781 10.939980 10.128652 4.232503 3.528414 30 C 10.837079 9.616627 8.776235 2.844728 4.849760 31 C 14.450590 13.297394 12.417767 6.479975 1.163848 32 H 2.156513 2.103403 3.137288 9.010212 16.507516 33 H 2.153692 3.244825 2.137626 6.586881 14.015498 34 H 4.409604 4.287550 3.752813 5.823659 13.213985 35 H 6.814450 5.646509 6.094412 7.865403 14.495199 36 H 6.323508 4.807633 4.206986 2.559928 9.766359 37 H 9.187266 8.890007 7.654243 3.346979 7.714684 38 H 11.139646 10.575821 9.420260 4.084272 5.627337 39 H 13.412120 12.647250 11.573441 5.834515 3.479141 40 H 12.711304 11.290386 10.584647 4.870362 3.520047 41 H 10.257955 8.882520 8.147714 2.486156 5.669941 42 H 4.218869 2.510448 2.057129 4.769487 11.998290 43 H 3.990192 3.243605 2.081835 4.522184 11.799810 11 12 13 14 15 11 C 0.000000 12 C 2.098571 0.000000 13 C 3.488590 2.532909 0.000000 14 C 4.369603 3.300029 1.560044 0.000000 15 C 4.254213 3.832966 2.577244 1.570958 0.000000 16 C 4.442310 4.058759 3.621881 2.578209 1.401773 17 C 4.955908 5.068074 4.763085 3.849327 2.402278 18 C 5.336503 5.808241 5.137637 4.380640 2.809742 19 C 5.156157 5.637207 4.461125 3.880789 2.441112 20 C 4.604341 4.707105 3.177746 2.597449 1.397957 21 C 5.723516 4.671283 2.497338 1.485664 2.455076 22 C 6.868611 5.529806 3.556554 2.580309 3.657237 23 C 8.849034 7.174891 5.618492 4.756236 5.903762 24 C 9.058433 7.611157 5.668588 4.815073 5.817415 25 C 10.424007 9.037431 6.990330 6.187816 7.096397 26 C 11.524810 9.997976 8.108306 7.324441 8.309089 27 C 12.794598 11.323837 9.347384 8.587794 9.508970 28 C 13.071689 11.775148 9.613538 8.875395 9.664275 29 C 12.118169 10.978069 8.696723 7.969079 8.649107 30 C 10.773500 9.607452 7.353394 6.592678 7.315241 31 C 14.447717 13.185139 10.988822 10.272982 11.021085 32 H 1.081601 3.142209 4.476914 5.329136 5.011485 33 H 3.157887 1.079751 2.862482 3.405737 4.221336 34 H 4.595560 3.845823 3.866102 2.806562 2.182128 35 H 6.118629 6.762558 6.210467 5.466405 3.895619 36 H 6.009022 5.284369 2.905672 2.196796 2.683201 37 H 9.670001 7.888269 6.529498 5.703810 6.868967 38 H 11.489577 9.826170 8.149093 7.369799 8.446327 39 H 13.654098 12.100674 10.224021 9.473192 10.439347 40 H 12.514667 11.523728 9.151976 8.462494 9.018817 41 H 10.082504 9.078718 6.727682 5.985522 6.581377 42 H 3.759975 3.343043 1.087188 2.183789 2.836132 43 H 4.119253 2.776686 1.092175 2.163044 3.508630 16 17 18 19 20 16 C 0.000000 17 C 1.389938 0.000000 18 C 2.440536 1.397851 0.000000 19 C 2.813307 2.401404 1.389398 0.000000 20 C 2.397322 2.722385 2.373546 1.372060 0.000000 21 C 3.573683 4.708210 5.017653 4.311015 3.028531 22 C 4.540509 5.715638 6.144972 5.544539 4.334536 23 C 6.509657 7.711822 8.318822 7.874177 6.721895 24 C 6.611187 7.704090 8.082700 7.472143 6.363551 25 C 7.920267 8.925108 9.186033 8.513609 7.482589 26 C 9.045962 10.088882 10.443312 9.838851 8.796932 27 C 10.275142 11.255813 11.521068 10.872045 9.886605 28 C 10.514866 11.393354 11.489631 10.747587 9.845781 29 C 9.569691 10.382424 10.364410 9.552709 8.695363 30 C 8.240704 9.109848 9.158585 8.366175 7.440753 31 C 11.877525 12.708488 12.744423 11.982109 11.132773 32 H 5.102988 5.364320 5.600226 5.488250 5.170325 33 H 4.380277 5.532861 6.421580 6.302346 5.286195 34 H 1.082509 2.134100 3.405846 3.894512 3.399307 35 H 3.404269 2.140303 1.089729 2.180989 3.381524 36 H 3.956963 4.869850 4.870399 3.929082 2.714139 37 H 7.373600 8.583669 9.268218 8.891758 7.752145 38 H 9.089550 10.201349 10.691922 10.175357 9.089487 39 H 11.155505 12.161443 12.487145 11.879922 10.881898 40 H 9.983032 10.697507 10.540447 9.665109 8.900686 41 H 7.576046 8.375091 8.310213 7.445961 6.562636 42 H 4.077960 5.029514 5.106398 4.181618 2.929013 43 H 4.488749 5.722886 6.179829 5.508931 4.189381 21 22 23 24 25 21 C 0.000000 22 C 1.382219 0.000000 23 C 3.805268 2.438198 0.000000 24 C 3.540237 2.236197 1.409443 0.000000 25 C 4.822373 3.621740 2.562807 1.475317 0.000000 26 C 6.043132 4.749059 3.027654 2.514501 1.405234 27 C 7.245361 6.010169 4.415846 3.787066 2.428136 28 C 7.443620 6.358674 5.234297 4.279161 2.804030 29 C 6.496698 5.572919 4.986541 3.768477 2.428331 30 C 5.127216 4.185706 3.809671 2.487328 1.405860 31 C 8.826738 7.775881 6.641831 5.712121 4.237015 32 H 6.657796 7.855792 9.893975 10.059426 11.406167 33 H 4.674108 5.284453 6.614828 7.224904 8.670999 34 H 3.894597 4.636125 6.310075 6.639468 8.011612 35 H 6.056978 7.146887 9.273857 9.005652 10.050422 36 H 1.084214 2.088340 4.471015 3.878009 4.939957 37 H 4.852039 3.501003 1.080898 2.241450 2.946553 38 H 6.225136 4.862902 2.719571 2.752116 2.170042 39 H 8.178844 6.897217 5.066893 4.661729 3.410670 40 H 6.977429 6.213881 5.931798 4.635726 3.411477 41 H 4.500990 3.800065 4.087281 2.679381 2.153123 42 H 2.701605 3.883486 6.093008 5.900564 7.096512 43 H 2.756997 3.450821 5.176953 5.349712 6.665108 26 27 28 29 30 26 C 0.000000 27 C 1.389027 0.000000 28 C 2.417075 1.404892 0.000000 29 C 2.797740 2.434019 1.405823 0.000000 30 C 2.422857 2.796983 2.416575 1.387987 0.000000 31 C 3.726917 2.457743 1.432984 2.458619 3.726418 32 H 12.537940 13.791909 14.021631 13.025130 11.694211 33 H 9.517627 10.871364 11.438459 10.751576 9.382213 34 H 9.022666 10.306228 10.685532 9.853608 8.505380 35 H 11.305249 12.339047 12.254897 11.111852 9.958764 36 H 6.270796 7.346998 7.339568 6.244347 4.941056 37 H 2.889422 4.225801 5.279217 5.317664 4.327368 38 H 1.083923 2.131302 3.391182 3.881530 3.413338 39 H 2.149388 1.083968 2.161297 3.416088 3.880944 40 H 3.881860 3.415829 2.161853 1.084130 2.149351 41 H 3.402094 3.880224 3.400893 2.146392 1.083278 42 H 8.300818 9.453816 9.568588 8.549074 7.259756 43 H 7.674281 8.926877 9.290364 8.481428 7.154701 31 32 33 34 35 31 C 0.000000 32 H 15.384069 0.000000 33 H 12.858989 4.172884 0.000000 34 H 12.074704 5.326707 3.944990 0.000000 35 H 13.467687 6.235696 7.400793 4.269036 0.000000 36 H 8.660307 6.850387 5.456077 4.515649 5.857300 37 H 6.614121 10.729942 7.222947 7.066701 10.209481 38 H 4.587100 12.531502 9.242687 8.938409 11.581792 39 H 2.680377 14.670063 11.582412 11.118607 13.307256 40 H 2.680806 13.372432 11.383859 10.366957 11.230139 41 H 4.602173 10.958089 8.965048 7.954864 9.095321 42 H 10.894399 4.604121 3.842168 4.556022 6.141490 43 H 10.667398 5.146519 2.774914 4.555698 7.260789 36 37 38 39 40 36 H 0.000000 37 H 5.549094 0.000000 38 H 6.624820 2.216057 0.000000 39 H 8.346807 4.665269 2.452287 0.000000 40 H 6.567933 6.342630 4.965617 4.311228 0.000000 41 H 4.135614 4.814593 4.308372 4.964190 2.477647 42 H 2.685354 7.066486 8.472094 10.384055 8.888339 43 H 3.308214 6.006989 7.635704 9.745982 9.015226 41 42 43 41 H 0.000000 42 H 6.527335 0.000000 43 H 6.650999 1.781832 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097063 0.0578065 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7205222473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.003565 0.000119 -0.001781 Rot= 1.000000 -0.000095 -0.000026 -0.000130 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37679808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2331. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3194 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3227 1141. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -1754.75228875 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008928 -0.000222377 -0.000203252 2 9 0.000171505 0.000098913 0.000189547 3 9 -0.000223440 0.000294623 -0.000016662 4 8 -0.000130731 -0.000353524 0.000182179 5 1 0.000118411 -0.000008696 -0.000047528 6 7 -0.000159504 -0.000333081 0.000152301 7 7 -0.000159331 0.000325401 0.000007645 8 7 0.000021423 -0.000013674 -0.000002789 9 7 -0.000003842 0.000014637 -0.000166894 10 7 -0.000005707 0.001085177 -0.000276192 11 6 0.000075182 -0.000105291 0.000527854 12 6 0.000111995 -0.000054211 -0.000506541 13 6 0.000316467 0.000017572 -0.000105162 14 6 0.000299058 0.000656224 -0.000465954 15 6 -0.000174524 -0.000793481 -0.000162638 16 6 0.000075016 0.000200958 0.000105475 17 6 -0.000143669 -0.000452989 -0.000117250 18 6 0.000128320 0.000618506 0.000058898 19 6 0.000164340 -0.000578808 0.000105885 20 6 -0.000353705 0.000761544 -0.000110043 21 6 -0.000167488 0.000054065 0.000301527 22 6 -0.000039087 0.000263679 0.000130159 23 6 -0.000011637 0.000145063 0.000186941 24 6 0.000067538 -0.000221838 -0.000197112 25 6 0.000007748 -0.000026638 0.000043603 26 6 -0.000042193 0.000040169 0.000142195 27 6 -0.000013378 -0.000245989 0.000161629 28 6 0.000002943 0.001374529 -0.000434766 29 6 0.000084453 -0.000170727 -0.000266565 30 6 -0.000048576 0.000298227 0.000084151 31 6 0.000010629 -0.002317787 0.000627778 32 1 -0.000028973 -0.000019223 0.000078203 33 1 0.000022854 0.000020079 -0.000026498 34 1 -0.000014084 -0.000041502 -0.000027759 35 1 0.000027923 -0.000005690 0.000061697 36 1 0.000058831 -0.000053323 0.000013489 37 1 -0.000004254 0.000045416 -0.000012264 38 1 -0.000021880 0.000040297 0.000049004 39 1 0.000005941 -0.000004807 -0.000024333 40 1 0.000011594 0.000003367 -0.000032361 41 1 -0.000005158 -0.000037371 0.000034942 42 1 -0.000011560 -0.000258958 0.000060388 43 1 -0.000028378 -0.000038463 -0.000102928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317787 RMS 0.000336423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002455730 RMS 0.000223721 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= 4.79D-06 DEPred=-5.15D-05 R=-9.29D-02 Trust test=-9.29D-02 RLast= 5.19D-02 DXMaxT set to 1.36D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00832 0.01026 0.01053 0.01080 Eigenvalues --- 0.01260 0.01375 0.01491 0.01579 0.01618 Eigenvalues --- 0.01650 0.01733 0.01758 0.01905 0.01966 Eigenvalues --- 0.02020 0.02021 0.02033 0.02080 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02151 0.02161 Eigenvalues --- 0.02162 0.02166 0.02194 0.02240 0.02242 Eigenvalues --- 0.02266 0.02401 0.02403 0.02450 0.02486 Eigenvalues --- 0.03348 0.04409 0.05377 0.05841 0.07076 Eigenvalues --- 0.07277 0.07962 0.09397 0.11654 0.12906 Eigenvalues --- 0.15622 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16030 Eigenvalues --- 0.16173 0.17120 0.19653 0.21340 0.22086 Eigenvalues --- 0.22269 0.22971 0.23355 0.23492 0.23635 Eigenvalues --- 0.23704 0.23928 0.24414 0.24885 0.24978 Eigenvalues --- 0.24985 0.24997 0.24999 0.25130 0.25663 Eigenvalues --- 0.26086 0.26369 0.27169 0.27965 0.31876 Eigenvalues --- 0.33204 0.34353 0.34806 0.34996 0.35009 Eigenvalues --- 0.35150 0.35337 0.35382 0.35398 0.35537 Eigenvalues --- 0.35616 0.35814 0.35874 0.35929 0.36402 Eigenvalues --- 0.38709 0.40546 0.41131 0.41541 0.41879 Eigenvalues --- 0.42303 0.43271 0.43528 0.44767 0.44854 Eigenvalues --- 0.45173 0.45776 0.46086 0.46142 0.47593 Eigenvalues --- 0.47853 0.48720 0.50141 0.50498 0.52011 Eigenvalues --- 0.52491 0.52724 0.53287 0.54738 0.55047 Eigenvalues --- 0.58292 0.62045 1.25543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.75092370D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52067 0.44951 0.02982 Iteration 1 RMS(Cart)= 0.00685203 RMS(Int)= 0.00007732 Iteration 2 RMS(Cart)= 0.00007975 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37956 0.00015 -0.00073 0.00134 0.00062 3.38018 R2 3.19899 0.00010 -0.00064 0.00098 0.00034 3.19933 R3 2.56655 -0.00027 0.00055 -0.00098 -0.00043 2.56612 R4 2.61944 -0.00002 -0.00053 0.00118 0.00065 2.62008 R5 1.83189 -0.00011 -0.00043 0.00064 0.00022 1.83211 R6 2.67929 0.00035 -0.00050 0.00103 0.00053 2.67982 R7 2.57897 0.00010 0.00015 -0.00019 -0.00005 2.57892 R8 2.50397 -0.00049 0.00001 -0.00024 -0.00022 2.50374 R9 2.57751 -0.00020 -0.00043 0.00060 0.00018 2.57769 R10 2.50249 -0.00009 -0.00001 -0.00002 -0.00003 2.50246 R11 2.55409 0.00022 -0.00021 0.00046 0.00025 2.55434 R12 2.74054 -0.00020 0.00043 -0.00088 -0.00045 2.74009 R13 2.54581 -0.00018 -0.00007 0.00008 0.00001 2.54583 R14 2.53610 0.00001 0.00052 -0.00100 -0.00048 2.53562 R15 2.19935 0.00009 0.00011 -0.00016 -0.00005 2.19930 R16 2.04393 -0.00008 -0.00018 0.00023 0.00005 2.04398 R17 2.04043 -0.00003 -0.00017 0.00025 0.00008 2.04052 R18 2.94806 0.00008 0.00017 -0.00014 0.00003 2.94808 R19 2.05449 -0.00024 -0.00021 0.00013 -0.00007 2.05441 R20 2.06391 -0.00006 -0.00023 0.00031 0.00008 2.06399 R21 2.96868 0.00018 0.00188 -0.00283 -0.00095 2.96773 R22 2.80750 0.00020 -0.00063 0.00139 0.00076 2.80825 R23 2.64897 -0.00015 -0.00018 0.00019 0.00001 2.64898 R24 2.64176 0.00077 0.00054 -0.00017 0.00037 2.64213 R25 2.62660 -0.00006 -0.00019 0.00026 0.00007 2.62667 R26 2.04565 0.00004 -0.00012 0.00026 0.00014 2.04578 R27 2.64156 0.00029 0.00008 -0.00001 0.00007 2.64163 R28 2.62558 -0.00036 0.00032 -0.00061 -0.00029 2.62529 R29 2.05929 -0.00006 0.00001 -0.00005 -0.00004 2.05925 R30 2.59282 -0.00049 0.00035 -0.00082 -0.00047 2.59235 R31 2.61202 -0.00016 0.00041 -0.00091 -0.00051 2.61151 R32 2.04887 -0.00005 -0.00010 -0.00000 -0.00010 2.04877 R33 2.66346 -0.00015 -0.00004 0.00014 0.00009 2.66355 R34 2.04260 -0.00004 -0.00006 0.00006 -0.00000 2.04260 R35 2.78794 0.00012 0.00008 -0.00004 0.00004 2.78799 R36 2.65551 0.00010 0.00017 -0.00022 -0.00005 2.65546 R37 2.65669 0.00014 -0.00009 0.00026 0.00018 2.65687 R38 2.62488 -0.00018 0.00008 -0.00027 -0.00018 2.62470 R39 2.04832 -0.00005 -0.00025 0.00036 0.00011 2.04843 R40 2.65486 0.00005 -0.00002 0.00007 0.00005 2.65491 R41 2.04840 -0.00002 -0.00015 0.00023 0.00008 2.04848 R42 2.65662 0.00011 0.00009 -0.00006 0.00003 2.65665 R43 2.70795 -0.00010 -0.00011 0.00010 -0.00001 2.70794 R44 2.62291 -0.00016 0.00004 -0.00020 -0.00015 2.62276 R45 2.04871 -0.00000 -0.00016 0.00026 0.00010 2.04881 R46 2.04710 -0.00005 -0.00008 0.00008 -0.00000 2.04710 A1 1.55111 -0.00013 0.00039 -0.00083 -0.00043 1.55068 A2 1.90992 0.00007 0.00096 -0.00142 -0.00046 1.90946 A3 1.78981 -0.00024 -0.00126 0.00178 0.00053 1.79033 A4 1.78627 -0.00038 -0.00140 0.00190 0.00050 1.78677 A5 1.91131 0.00016 0.00084 -0.00119 -0.00035 1.91095 A6 2.11398 -0.00016 -0.00021 0.00016 -0.00005 2.11393 A7 2.25763 0.00000 -0.00064 0.00104 0.00040 2.25803 A8 1.96374 -0.00008 0.00016 -0.00045 -0.00029 1.96345 A9 2.01001 0.00039 0.00157 -0.00215 -0.00058 2.00943 A10 2.15093 -0.00017 -0.00074 0.00104 0.00031 2.15123 A11 2.12222 -0.00021 -0.00082 0.00108 0.00027 2.12248 A12 1.92738 0.00007 0.00024 -0.00034 -0.00010 1.92728 A13 2.21427 -0.00005 -0.00003 -0.00001 -0.00004 2.21423 A14 2.14154 -0.00002 -0.00022 0.00036 0.00014 2.14168 A15 1.96651 -0.00019 -0.00003 -0.00027 -0.00031 1.96620 A16 1.87570 0.00012 -0.00005 0.00063 0.00057 1.87627 A17 1.90464 -0.00002 -0.00037 0.00018 -0.00019 1.90445 A18 1.91768 0.00009 0.00063 -0.00069 -0.00006 1.91762 A19 1.88469 0.00003 0.00036 -0.00075 -0.00039 1.88430 A20 1.91443 -0.00003 -0.00056 0.00096 0.00040 1.91483 A21 1.83226 -0.00034 -0.00050 -0.00009 -0.00059 1.83167 A22 1.95485 -0.00003 -0.00057 0.00029 -0.00028 1.95457 A23 1.95721 0.00003 0.00054 -0.00205 -0.00150 1.95571 A24 1.93382 0.00046 0.00017 0.00104 0.00120 1.93502 A25 1.92224 0.00011 -0.00032 0.00106 0.00074 1.92298 A26 1.86471 -0.00021 0.00065 -0.00018 0.00046 1.86518 A27 2.09759 -0.00028 -0.00173 0.00191 0.00018 2.09776 A28 2.12850 0.00047 0.00197 -0.00187 0.00009 2.12859 A29 2.05600 -0.00018 -0.00018 -0.00007 -0.00026 2.05574 A30 2.07251 0.00009 0.00037 -0.00045 -0.00008 2.07243 A31 2.13579 -0.00002 -0.00051 0.00072 0.00021 2.13600 A32 2.07380 -0.00007 0.00023 -0.00043 -0.00020 2.07360 A33 2.06231 -0.00005 -0.00015 0.00013 -0.00002 2.06229 A34 2.08728 0.00006 0.00043 -0.00065 -0.00022 2.08706 A35 2.13268 -0.00001 -0.00033 0.00062 0.00029 2.13297 A36 2.07669 -0.00010 0.00050 -0.00080 -0.00030 2.07639 A37 2.06288 0.00007 -0.00045 0.00078 0.00032 2.06321 A38 2.14264 0.00003 -0.00006 0.00004 -0.00002 2.14262 A39 2.06866 0.00029 -0.00055 0.00082 0.00027 2.06893 A40 2.04208 0.00048 0.00088 -0.00071 0.00018 2.04226 A41 2.08351 -0.00039 -0.00112 0.00079 -0.00033 2.08318 A42 2.15701 -0.00009 0.00017 -0.00001 0.00017 2.15717 A43 2.23765 -0.00016 0.00088 -0.00208 -0.00119 2.23646 A44 2.03530 0.00008 -0.00020 0.00073 0.00053 2.03583 A45 2.01023 0.00008 -0.00068 0.00135 0.00066 2.01089 A46 1.96152 0.00010 -0.00023 0.00057 0.00034 1.96186 A47 2.19364 -0.00014 0.00044 -0.00099 -0.00056 2.19308 A48 2.12696 0.00004 -0.00020 0.00041 0.00021 2.12717 A49 1.95350 0.00003 0.00002 0.00004 0.00007 1.95356 A50 2.09842 0.00000 -0.00046 0.00078 0.00032 2.09874 A51 2.23126 -0.00003 0.00042 -0.00081 -0.00039 2.23087 A52 1.99487 0.00007 -0.00037 0.00069 0.00032 1.99519 A53 2.10088 0.00001 0.00029 -0.00040 -0.00011 2.10077 A54 2.18741 -0.00008 0.00009 -0.00031 -0.00022 2.18719 A55 2.12200 -0.00006 -0.00026 0.00032 0.00006 2.12206 A56 2.08322 0.00005 0.00011 -0.00013 -0.00002 2.08320 A57 2.07797 0.00001 0.00015 -0.00019 -0.00005 2.07793 A58 2.10622 0.00006 -0.00003 0.00012 0.00009 2.10631 A59 2.10823 0.00001 0.00016 -0.00019 -0.00003 2.10820 A60 2.06872 -0.00008 -0.00014 0.00008 -0.00006 2.06866 A61 2.09076 -0.00009 -0.00026 0.00029 0.00003 2.09079 A62 2.09817 0.00002 -0.00006 0.00011 0.00005 2.09821 A63 2.09426 0.00006 0.00032 -0.00039 -0.00008 2.09418 A64 2.09421 0.00006 0.00037 -0.00050 -0.00013 2.09408 A65 2.09444 -0.00053 -0.00040 -0.00002 -0.00043 2.09401 A66 2.09454 0.00047 0.00003 0.00052 0.00056 2.09509 A67 2.09018 0.00002 -0.00022 0.00038 0.00016 2.09034 A68 2.09358 0.00002 0.00033 -0.00048 -0.00014 2.09343 A69 2.09943 -0.00005 -0.00011 0.00010 -0.00002 2.09942 A70 2.10702 -0.00007 -0.00001 -0.00009 -0.00010 2.10692 A71 2.08045 0.00003 0.00033 -0.00048 -0.00015 2.08030 A72 2.09571 0.00004 -0.00032 0.00057 0.00025 2.09596 A73 3.11328 0.00246 0.01974 0.01459 0.03433 3.14761 A74 3.14069 0.00004 0.00063 -0.00026 0.00037 3.14106 D1 -0.00618 -0.00002 -0.00256 0.00434 0.00179 -0.00440 D2 3.08640 -0.00002 -0.00240 0.00400 0.00160 3.08800 D3 0.00120 0.00002 0.00247 -0.00429 -0.00182 -0.00062 D4 3.13730 0.00000 0.00108 -0.00183 -0.00075 3.13655 D5 -2.92058 -0.00010 -0.00180 0.00376 0.00196 -2.91862 D6 -0.82085 0.00023 -0.00222 0.00511 0.00289 -0.81796 D7 1.27558 -0.00004 -0.00140 0.00364 0.00224 1.27781 D8 0.00316 -0.00008 -0.00168 0.00192 0.00024 0.00341 D9 3.13594 0.00001 0.00056 -0.00084 -0.00028 3.13566 D10 -0.00445 0.00004 0.00062 -0.00055 0.00007 -0.00438 D11 3.13711 0.00004 0.00117 -0.00152 -0.00035 3.13676 D12 -0.00227 -0.00005 -0.00146 0.00192 0.00046 -0.00181 D13 -3.12126 -0.00004 -0.00136 0.00189 0.00053 -3.12073 D14 -0.00059 0.00009 0.00197 -0.00241 -0.00044 -0.00103 D15 -3.13352 -0.00001 -0.00023 0.00031 0.00008 -3.13344 D16 0.00446 0.00001 0.00054 -0.00089 -0.00035 0.00412 D17 -3.13710 0.00001 0.00002 0.00004 0.00006 -3.13704 D18 3.12104 -0.00001 0.00045 -0.00088 -0.00043 3.12061 D19 -0.02052 -0.00000 -0.00007 0.00004 -0.00003 -0.02055 D20 1.78971 0.00006 0.00082 -0.00090 -0.00008 1.78963 D21 -0.32528 -0.00002 0.00009 -0.00029 -0.00020 -0.32548 D22 -2.40015 -0.00004 0.00099 -0.00189 -0.00090 -2.40105 D23 -1.32433 0.00007 0.00091 -0.00089 0.00002 -1.32432 D24 2.84386 -0.00000 0.00018 -0.00028 -0.00010 2.84376 D25 0.76899 -0.00002 0.00108 -0.00188 -0.00080 0.76819 D26 0.00968 0.00002 0.00191 -0.00316 -0.00124 0.00843 D27 -3.08505 0.00002 0.00175 -0.00278 -0.00104 -3.08609 D28 -0.00893 -0.00001 -0.00001 -0.00015 -0.00016 -0.00909 D29 3.14102 -0.00001 -0.00073 0.00125 0.00051 3.14153 D30 1.12870 -0.00003 0.00151 -0.00247 -0.00097 1.12773 D31 -0.98491 -0.00004 0.00240 -0.00333 -0.00093 -0.98583 D32 -3.04427 -0.00013 0.00170 -0.00440 -0.00271 -3.04697 D33 -3.06359 0.00006 0.00185 -0.00233 -0.00049 -3.06407 D34 1.10599 0.00005 0.00274 -0.00319 -0.00045 1.10554 D35 -0.95337 -0.00004 0.00204 -0.00426 -0.00223 -0.95560 D36 -0.97610 0.00009 0.00175 -0.00202 -0.00027 -0.97637 D37 -3.08970 0.00008 0.00264 -0.00287 -0.00023 -3.08993 D38 1.13412 -0.00001 0.00194 -0.00395 -0.00201 1.13211 D39 -0.02548 -0.00013 0.00012 -0.00776 -0.00764 -0.03312 D40 -3.11557 -0.00022 -0.00104 -0.00686 -0.00790 -3.12347 D41 2.01404 -0.00028 -0.00075 -0.00702 -0.00777 2.00626 D42 -1.07605 -0.00036 -0.00191 -0.00613 -0.00804 -1.08409 D43 -2.17506 -0.00001 -0.00065 -0.00526 -0.00591 -2.18097 D44 1.01803 -0.00010 -0.00180 -0.00437 -0.00617 1.01186 D45 0.12867 -0.00008 0.00075 -0.00232 -0.00158 0.12709 D46 -3.01407 -0.00010 0.00026 -0.00201 -0.00175 -3.01582 D47 -1.90489 0.00024 0.00123 -0.00163 -0.00040 -1.90529 D48 1.23556 0.00023 0.00074 -0.00132 -0.00057 1.23499 D49 2.27678 -0.00024 0.00082 -0.00337 -0.00255 2.27424 D50 -0.86595 -0.00026 0.00033 -0.00305 -0.00273 -0.86868 D51 -3.11141 -0.00002 -0.00069 0.00073 0.00004 -3.11137 D52 -0.02071 -0.00005 0.00177 -0.00318 -0.00141 -0.02212 D53 -0.01922 0.00008 0.00049 -0.00018 0.00031 -0.01891 D54 3.07149 0.00005 0.00294 -0.00410 -0.00115 3.07033 D55 0.04536 -0.00009 0.00293 -0.00403 -0.00110 0.04426 D56 -3.13325 -0.00001 0.00088 -0.00164 -0.00076 -3.13402 D57 -3.04590 -0.00017 0.00184 -0.00322 -0.00137 -3.04727 D58 0.05867 -0.00009 -0.00021 -0.00083 -0.00103 0.05764 D59 -3.14078 -0.00002 0.00048 -0.00095 -0.00048 -3.14126 D60 -0.04542 -0.00001 -0.00067 0.00137 0.00070 -0.04472 D61 0.04987 0.00000 -0.00187 0.00279 0.00092 0.05078 D62 -3.13796 0.00001 -0.00302 0.00512 0.00209 -3.13587 D63 -3.11527 -0.00003 -0.00059 0.00076 0.00017 -3.11510 D64 0.07227 0.00002 -0.00021 0.00027 0.00006 0.07233 D65 0.07320 -0.00004 0.00059 -0.00162 -0.00103 0.07217 D66 -3.02245 0.00001 0.00097 -0.00211 -0.00114 -3.02359 D67 -0.03411 0.00004 -0.00030 0.00062 0.00032 -0.03379 D68 3.05933 -0.00002 -0.00070 0.00115 0.00045 3.05978 D69 3.07221 0.00013 -0.00194 0.00302 0.00107 3.07328 D70 -0.03153 0.00003 0.00011 0.00061 0.00071 -0.03081 D71 0.06611 -0.00002 0.00086 -0.00193 -0.00107 0.06504 D72 -3.12884 -0.00002 0.00103 -0.00230 -0.00127 -3.13012 D73 -3.07435 -0.00001 0.00134 -0.00224 -0.00089 -3.07525 D74 0.01388 -0.00000 0.00151 -0.00261 -0.00110 0.01278 D75 0.00407 -0.00001 -0.00200 0.00357 0.00157 0.00564 D76 3.13683 -0.00001 -0.00123 0.00209 0.00086 3.13768 D77 -3.13152 0.00001 -0.00047 0.00086 0.00039 -3.13112 D78 0.00124 0.00000 0.00030 -0.00062 -0.00031 0.00092 D79 -3.08491 -0.00001 0.00086 -0.00189 -0.00104 -3.08595 D80 0.05646 -0.00001 0.00074 -0.00159 -0.00085 0.05562 D81 0.06602 -0.00001 0.00005 -0.00034 -0.00029 0.06573 D82 -3.07579 -0.00000 -0.00006 -0.00004 -0.00010 -3.07589 D83 -3.13958 0.00000 -0.00004 0.00014 0.00010 -3.13948 D84 0.00683 0.00000 -0.00010 0.00017 0.00007 0.00690 D85 0.00224 -0.00000 0.00007 -0.00016 -0.00009 0.00215 D86 -3.13454 -0.00000 0.00001 -0.00013 -0.00012 -3.13466 D87 3.13969 -0.00000 0.00007 -0.00016 -0.00010 3.13959 D88 -0.00072 -0.00000 0.00016 -0.00031 -0.00015 -0.00087 D89 -0.00212 0.00000 -0.00004 0.00013 0.00009 -0.00203 D90 3.14066 0.00000 0.00005 -0.00002 0.00003 3.14069 D91 -0.00075 0.00000 -0.00004 0.00008 0.00004 -0.00070 D92 -3.14076 -0.00000 -0.00005 0.00006 0.00001 -3.14075 D93 3.13614 0.00000 0.00002 0.00005 0.00007 3.13621 D94 -0.00387 0.00000 0.00001 0.00003 0.00004 -0.00383 D95 -0.00089 -0.00000 -0.00002 0.00003 0.00001 -0.00088 D96 3.14122 -0.00000 -0.00001 -0.00006 -0.00007 3.14115 D97 3.13912 0.00000 -0.00000 0.00005 0.00004 3.13916 D98 -0.00195 -0.00000 0.00001 -0.00005 -0.00003 -0.00199 D99 0.00101 0.00000 0.00004 -0.00005 -0.00001 0.00100 D100 -3.14108 -0.00000 0.00001 -0.00004 -0.00003 -3.14110 D101 -3.14110 0.00001 0.00003 0.00004 0.00007 -3.14103 D102 -0.00000 0.00000 -0.00000 0.00005 0.00005 0.00005 D103 0.00051 -0.00000 -0.00001 -0.00003 -0.00004 0.00047 D104 3.14091 -0.00000 -0.00011 0.00013 0.00002 3.14093 D105 -3.14058 0.00000 0.00002 -0.00004 -0.00002 -3.14061 D106 -0.00019 -0.00000 -0.00007 0.00011 0.00004 -0.00015 Item Value Threshold Converged? Maximum Force 0.002456 0.000002 NO RMS Force 0.000224 0.000001 NO Maximum Displacement 0.051049 0.000006 NO RMS Displacement 0.006856 0.000004 NO Predicted change in Energy=-4.880878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177521 5.335235 7.728505 2 9 0 -0.358282 7.454435 1.373087 3 9 0 2.909682 10.169744 4.807171 4 8 0 2.670634 5.923201 5.014175 5 1 0 1.721988 5.726853 4.975861 6 7 0 5.259398 6.046708 1.669928 7 7 0 4.960025 8.127368 2.525689 8 7 0 4.756808 7.179675 3.485492 9 7 0 1.854977 7.721643 8.754418 10 7 0 -0.052810 9.154413 15.997184 11 6 0 5.256296 7.395560 1.462531 12 6 0 4.937604 5.951107 2.951620 13 6 0 4.376373 7.549345 4.834970 14 6 0 2.857890 7.325341 5.113923 15 6 0 1.976944 8.111368 4.078346 16 6 0 1.164485 7.415644 3.172329 17 6 0 0.425052 8.140270 2.244866 18 6 0 0.424716 9.537946 2.220455 19 6 0 1.254732 10.226395 3.096300 20 6 0 2.015281 9.505652 3.981715 21 6 0 2.502697 7.841243 6.461540 22 6 0 2.170348 7.118694 7.591696 23 6 0 1.758785 5.492966 9.361317 24 6 0 1.630634 6.843494 9.743831 25 6 0 1.271626 7.317090 11.094183 26 6 0 1.095808 6.424040 12.164772 27 6 0 0.755357 6.890261 13.428045 28 6 0 0.585137 8.268470 13.641034 29 6 0 0.760534 9.170680 12.577250 30 6 0 1.100573 8.694411 11.318751 31 6 0 0.233359 8.753763 14.942638 32 1 0 5.485683 7.849432 0.507912 33 1 0 4.825051 5.043271 3.525313 34 1 0 1.128603 6.334206 3.137847 35 1 0 -0.262730 10.041154 1.540998 36 1 0 2.502155 8.918328 6.585210 37 1 0 1.618647 4.614177 9.974857 38 1 0 1.226970 5.357178 12.024705 39 1 0 0.622348 6.194694 14.248759 40 1 0 0.629469 10.234166 12.742393 41 1 0 1.236403 9.384904 10.495187 42 1 0 4.625823 8.598956 4.969077 43 1 0 4.942406 6.942517 5.545115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.163284 0.000000 3 F 5.695852 5.463095 0.000000 4 O 2.820718 4.977602 4.258300 0.000000 5 H 2.817432 4.504669 4.601994 0.969510 0.000000 6 N 6.834509 5.798977 5.688838 4.230950 4.852296 7 N 6.527452 5.483221 3.685155 4.036363 4.717065 8 N 5.296965 5.540928 3.754893 2.875364 3.679949 9 N 2.617533 7.710640 4.763020 4.229552 4.274853 10 N 9.377182 14.725740 11.619967 11.767938 11.677655 11 C 7.279163 5.615599 4.938553 4.633321 5.255417 12 C 5.551214 5.726969 5.035120 3.064974 3.806315 13 C 4.255558 5.866055 3.003073 2.363473 3.222900 14 C 3.355512 4.935006 2.861364 1.418101 1.965833 15 C 4.590294 3.633629 2.374468 2.478922 2.560556 16 C 5.110096 2.357455 3.647394 2.808605 2.532894 17 C 6.403878 1.357932 4.105795 4.198464 3.868457 18 C 7.146588 2.381624 3.642159 5.090717 4.878484 19 C 6.799435 3.640746 2.380997 4.919401 4.898669 20 C 5.608666 4.079979 1.386487 3.785421 3.918376 21 C 2.826838 5.850399 2.885219 2.408724 2.699517 22 C 1.788713 6.721442 4.196320 2.884979 2.996805 23 C 1.693014 8.493595 6.628504 4.462535 4.391843 24 C 2.575941 8.625450 6.088556 4.929319 4.897833 25 C 4.009511 9.857746 7.095589 6.392702 6.337628 26 C 4.694259 10.937850 8.453091 7.339071 7.249732 27 C 6.076629 12.119426 9.471831 8.683127 8.586460 28 C 6.789518 12.331066 9.330353 9.179993 9.101509 29 C 6.342620 11.389930 8.123491 8.449539 8.400325 30 C 5.033264 10.128278 6.917381 7.063454 7.030278 31 C 8.216436 13.644449 10.578063 10.607864 10.522112 32 H 8.330791 5.920851 5.522975 5.651661 6.215570 33 H 4.976091 6.108414 5.620722 2.762698 3.492904 34 H 4.813763 2.565174 4.546452 2.463207 2.024668 35 H 8.147744 2.593923 4.555064 6.133931 5.860937 36 H 3.775059 6.123014 2.212135 3.386343 3.658439 37 H 2.424534 9.271772 7.696497 5.237231 5.122371 38 H 4.400155 10.971257 8.836578 7.179978 7.075867 39 H 6.758029 12.974263 10.496500 9.462914 9.349584 40 H 7.178793 11.745793 8.256590 9.081637 9.045910 41 H 4.994002 9.459515 5.980750 6.639420 6.639283 42 H 4.925494 6.251589 2.332108 3.314281 4.084272 43 H 3.872355 6.764995 3.884780 2.545948 3.488980 6 7 8 9 10 6 N 0.000000 7 N 2.269603 0.000000 8 N 2.198291 1.364053 0.000000 9 N 8.036510 6.971586 6.039531 0.000000 10 N 15.593192 14.410569 13.548965 7.625623 0.000000 11 C 1.364707 1.324244 2.094866 8.052758 15.573577 12 C 1.324925 2.217663 1.351697 6.805134 14.330112 13 C 3.613190 2.451028 1.449992 4.663604 12.115648 14 C 4.388991 3.429457 2.505772 3.796853 11.413283 15 C 4.564844 3.363001 2.991182 4.693870 12.135342 16 C 4.571598 3.915458 3.613659 5.632951 12.999308 17 C 5.299477 4.543677 4.607168 6.677889 13.797937 18 C 5.988821 4.759404 5.092031 6.930893 13.790336 19 C 5.961684 4.296593 4.658166 6.216783 13.011211 20 C 5.275694 3.562471 3.629377 5.097753 12.197207 21 C 5.811996 4.648790 3.791510 2.385610 9.959093 22 C 6.764520 5.870618 4.853289 1.347193 8.929658 23 C 8.468671 7.994613 6.808704 2.311835 7.792483 24 C 8.887671 8.052003 7.003770 1.341794 6.875954 25 C 10.311778 9.363756 8.370039 2.445089 5.400862 26 C 11.296885 10.523566 9.450070 3.727013 4.843721 27 C 12.619480 11.750363 10.721461 4.872694 3.518521 28 C 13.041944 11.946148 11.032830 5.078437 2.596789 29 C 12.205272 10.943405 10.128889 4.232205 3.515357 30 C 10.835402 9.619504 8.776243 2.844504 4.840416 31 C 14.448323 13.300916 12.417953 6.479890 1.163821 32 H 2.156687 2.103566 3.137804 9.011283 16.501376 33 H 2.153600 3.244860 2.137864 6.583203 14.008661 34 H 4.393280 4.274337 3.741596 5.830821 13.217860 35 H 6.816606 5.648837 6.096300 7.867544 14.484877 36 H 6.325234 4.811076 4.208874 2.560539 9.755452 37 H 9.180363 8.888050 7.651255 3.346889 7.725020 38 H 11.133613 10.575489 9.418037 4.084099 5.642466 39 H 13.407130 12.648362 11.572030 5.834272 3.503250 40 H 12.711040 11.294838 10.585606 4.870173 3.496431 41 H 10.257350 8.885925 8.148136 2.485829 5.655719 42 H 4.218978 2.510824 2.057314 4.772428 11.992384 43 H 3.989991 3.243627 2.081523 4.520938 11.793660 11 12 13 14 15 11 C 0.000000 12 C 2.098903 0.000000 13 C 3.488733 2.533051 0.000000 14 C 4.369204 3.299891 1.560058 0.000000 15 C 4.255469 3.834286 2.577908 1.570454 0.000000 16 C 4.434718 4.053395 3.619182 2.577899 1.401780 17 C 4.950510 5.065082 4.761383 3.848935 2.402260 18 C 5.339329 5.810867 5.138660 4.380424 2.810035 19 C 5.166754 5.644694 4.464776 3.880340 2.441177 20 C 4.615512 4.715491 3.182756 2.597237 1.398154 21 C 5.724599 4.671287 2.498319 1.486064 2.455401 22 C 6.867780 5.527321 3.556902 2.579686 3.656014 23 C 8.845523 7.169310 5.618566 4.754576 5.900289 24 C 9.057048 7.607005 5.668706 4.813978 5.815940 25 C 10.423649 9.033638 6.990790 6.187068 7.095795 26 C 11.523519 9.993259 8.108910 7.323370 8.307452 27 C 12.794033 11.319393 9.348106 8.586883 9.507904 28 C 13.072782 11.771903 9.614436 8.875050 9.664719 29 C 12.120227 10.975715 8.697467 7.969030 8.650617 30 C 10.775069 9.605072 7.354010 6.592602 7.316518 31 C 14.449495 13.182159 10.990002 10.272886 11.022051 32 H 1.081626 3.142569 4.477059 5.328725 5.012770 33 H 3.158212 1.079795 2.863026 3.406060 4.222650 34 H 4.579411 3.832745 3.860673 2.806717 2.182321 35 H 6.120863 6.764748 6.211332 5.466233 3.895940 36 H 6.012150 5.285715 2.906914 2.197462 2.685404 37 H 9.665830 7.882177 6.529832 5.702176 6.864951 38 H 11.486948 9.820510 8.149639 7.368343 8.443497 39 H 13.652955 12.095707 10.224833 9.472130 10.437714 40 H 12.518007 11.522320 9.152863 8.462900 9.021511 41 H 10.084934 9.077183 6.728057 5.985735 6.583779 42 H 3.760522 3.343418 1.087149 2.183726 2.836848 43 H 4.119619 2.776532 1.092217 2.162795 3.508787 16 17 18 19 20 16 C 0.000000 17 C 1.389975 0.000000 18 C 2.440797 1.397889 0.000000 19 C 2.813227 2.401088 1.389242 0.000000 20 C 2.397309 2.722084 2.373390 1.371812 0.000000 21 C 3.576430 4.710240 5.018327 4.309433 3.026113 22 C 4.542108 5.716491 6.144123 5.541187 4.330540 23 C 6.507953 7.709146 8.314657 7.868282 6.716216 24 C 6.612812 7.705163 8.081800 7.468266 6.359011 25 C 7.923191 8.927750 9.186539 8.510610 7.478638 26 C 9.047211 10.089594 10.442041 9.834651 8.792280 27 C 10.277311 11.257669 11.520834 10.868492 9.882349 28 C 10.519350 11.398013 11.492037 10.745848 9.842681 29 C 9.575796 10.389055 10.368745 9.552339 8.693090 30 C 8.246425 9.115854 9.162277 8.365372 7.438205 31 C 11.882665 12.714029 12.747765 11.981134 11.130248 32 H 5.095100 5.358318 5.603327 5.500060 5.182091 33 H 4.376356 5.530907 6.423994 6.308407 5.293010 34 H 1.082582 2.134072 3.406026 3.894454 3.399468 35 H 3.404627 2.140522 1.089707 2.180818 3.381301 36 H 3.961713 4.874250 4.873476 3.929325 2.712965 37 H 7.370812 8.579671 9.262814 8.885042 7.746069 38 H 9.088770 10.199702 10.688581 10.169881 9.084105 39 H 11.156699 12.162140 12.485852 11.875684 10.877265 40 H 9.990817 10.706272 10.546934 9.666340 8.899476 41 H 7.583364 8.383030 8.315855 7.446608 6.560987 42 H 4.075462 5.027742 5.107439 4.185703 2.934606 43 H 4.486273 5.721253 6.180545 5.511759 4.193082 21 22 23 24 25 21 C 0.000000 22 C 1.381950 0.000000 23 C 3.804802 2.438018 0.000000 24 C 3.539694 2.235779 1.409491 0.000000 25 C 4.821996 3.621391 2.562727 1.475340 0.000000 26 C 6.042736 4.748705 3.027507 2.514545 1.405209 27 C 7.244981 6.009770 4.415606 3.787047 2.428091 28 C 7.443433 6.358409 5.234199 4.279230 2.804076 29 C 6.496495 5.572609 4.986413 3.768439 2.428272 30 C 5.127021 4.185480 3.809729 2.487415 1.405953 31 C 8.826756 7.775713 6.641601 5.712189 4.237055 32 H 6.659126 7.855280 9.890677 10.058604 11.406612 33 H 4.673693 5.281127 6.607811 7.219077 8.665152 34 H 3.899516 4.640843 6.311608 6.644579 8.018091 35 H 6.057964 7.146439 9.269840 9.005350 10.051771 36 H 1.084162 2.088492 4.471295 3.878321 4.940547 37 H 4.851690 3.500919 1.080898 2.241288 2.946022 38 H 6.224698 4.862557 2.719356 2.752175 2.170051 39 H 8.178485 6.896852 5.066656 4.661755 3.410673 40 H 6.977405 6.213707 5.931779 4.635770 3.411495 41 H 4.500744 3.799766 4.087264 2.679313 2.153112 42 H 2.703560 3.885700 6.095806 5.903480 7.100051 43 H 2.756759 3.450194 5.176876 5.348538 6.663864 26 27 28 29 30 26 C 0.000000 27 C 1.388930 0.000000 28 C 2.417034 1.404919 0.000000 29 C 2.797603 2.433966 1.405839 0.000000 30 C 2.422882 2.797007 2.416629 1.387905 0.000000 31 C 3.726656 2.457461 1.432980 2.459023 3.726679 32 H 12.537350 13.792238 14.023902 13.028494 11.696898 33 H 9.510733 10.864524 11.432698 10.746785 9.377646 34 H 9.027432 10.311968 10.693627 9.863234 8.514608 35 H 11.304588 12.339631 12.258554 11.117718 9.963773 36 H 6.271428 7.347704 7.340431 6.245116 4.941760 37 H 2.888718 4.224966 5.278527 5.317004 4.326980 38 H 1.083982 2.131227 3.391178 3.881452 3.413425 39 H 2.149364 1.084010 2.161310 3.416070 3.881009 40 H 3.881776 3.415797 2.161824 1.084183 2.149312 41 H 3.402058 3.880245 3.401018 2.146469 1.083277 42 H 8.304775 9.458027 9.572836 8.552872 7.263254 43 H 7.673656 8.926068 9.289125 8.479605 7.152880 31 32 33 34 35 31 C 0.000000 32 H 15.387204 0.000000 33 H 12.853276 4.173210 0.000000 34 H 12.083410 5.310048 3.934510 0.000000 35 H 13.472469 6.238202 7.402827 4.269332 0.000000 36 H 8.661474 6.854015 5.456636 4.522017 5.860836 37 H 6.613172 10.725852 7.215384 7.067061 10.204001 38 H 4.586762 12.529345 9.234955 8.940945 11.578728 39 H 2.679853 14.669733 11.575007 11.123315 13.306608 40 H 2.681339 13.377306 11.379933 10.378156 11.238528 41 H 4.602636 10.961739 8.961435 7.965477 9.102503 42 H 10.899065 4.604687 3.842791 4.551158 6.142443 43 H 10.666264 5.146946 2.774979 4.550832 7.261400 36 37 38 39 40 36 H 0.000000 37 H 5.549416 0.000000 38 H 6.625406 2.215251 0.000000 39 H 8.347566 4.664428 2.452227 0.000000 40 H 6.568812 6.342082 4.965592 4.311209 0.000000 41 H 4.136151 4.814217 4.308375 4.964253 2.477811 42 H 2.687721 7.069611 8.476037 10.388493 8.892086 43 H 3.307635 6.007592 7.635631 9.745541 9.013168 41 42 43 41 H 0.000000 42 H 6.530220 0.000000 43 H 6.648528 1.782086 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097745 0.0578285 0.0546283 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.8812067662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.003609 -0.002659 0.002752 Rot= 1.000000 0.000096 -0.000007 -0.000153 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2727. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2052 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2001 738. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75232979 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000170034 -0.000105234 0.000061586 2 9 0.000050763 -0.000018275 0.000098061 3 9 -0.000127887 0.000148748 -0.000198265 4 8 -0.000242633 -0.000317647 0.000010166 5 1 0.000194512 -0.000013774 -0.000114740 6 7 -0.000117381 -0.000484661 -0.000022651 7 7 -0.000261915 0.000505385 0.000062306 8 7 0.000173508 0.000023350 -0.000352357 9 7 -0.000042175 0.000010399 -0.000314252 10 7 -0.000016354 -0.000162955 0.000188086 11 6 0.000079289 -0.000182387 0.000799254 12 6 0.000053276 0.000010669 -0.000435435 13 6 0.000138164 0.000005658 -0.000004130 14 6 0.000110734 0.000463579 -0.000126004 15 6 -0.000149650 -0.000494400 -0.000201383 16 6 0.000106602 0.000172094 0.000032185 17 6 -0.000048227 -0.000329065 -0.000149258 18 6 0.000116185 0.000471686 0.000057445 19 6 0.000108279 -0.000339455 0.000113376 20 6 -0.000184235 0.000591271 0.000050414 21 6 0.000019366 -0.000005376 0.000121067 22 6 0.000129404 0.000186920 0.000123148 23 6 0.000140318 0.000124425 0.000145092 24 6 -0.000072497 -0.000297446 0.000008208 25 6 -0.000012286 -0.000011194 0.000072011 26 6 0.000003833 -0.000131494 0.000051660 27 6 0.000004707 -0.000123326 0.000028434 28 6 -0.000003961 -0.000225869 0.000131525 29 6 0.000006167 0.000168620 -0.000059712 30 6 -0.000025290 0.000125670 0.000098788 31 6 0.000040971 0.000345997 -0.000395343 32 1 -0.000041734 -0.000031548 0.000104134 33 1 0.000032658 0.000054787 -0.000039529 34 1 -0.000016721 0.000000740 0.000053309 35 1 0.000002812 -0.000026100 0.000051367 36 1 0.000013810 -0.000071113 0.000008880 37 1 0.000008884 0.000030244 -0.000033479 38 1 -0.000017548 0.000080632 0.000033582 39 1 0.000012839 0.000001310 -0.000055710 40 1 0.000013515 -0.000027973 -0.000032422 41 1 -0.000017677 -0.000005379 0.000063762 42 1 0.000018098 -0.000156896 0.000057819 43 1 -0.000010488 0.000039380 -0.000090997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799254 RMS 0.000184413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586802 RMS 0.000135785 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= -4.10D-05 DEPred=-4.88D-05 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 2.2893D-01 1.2050D-01 Trust test= 8.41D-01 RLast= 4.02D-02 DXMaxT set to 1.36D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00800 0.01018 0.01067 0.01080 Eigenvalues --- 0.01243 0.01436 0.01491 0.01591 0.01630 Eigenvalues --- 0.01653 0.01733 0.01759 0.01905 0.01963 Eigenvalues --- 0.02020 0.02021 0.02068 0.02080 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02165 0.02166 0.02218 0.02238 0.02261 Eigenvalues --- 0.02298 0.02402 0.02418 0.02450 0.02587 Eigenvalues --- 0.03353 0.04406 0.05451 0.06728 0.07250 Eigenvalues --- 0.07764 0.08212 0.09413 0.12082 0.12933 Eigenvalues --- 0.15724 0.15990 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16057 Eigenvalues --- 0.16164 0.17242 0.19204 0.21924 0.22058 Eigenvalues --- 0.22495 0.22972 0.23345 0.23516 0.23612 Eigenvalues --- 0.23704 0.24014 0.24379 0.24892 0.24979 Eigenvalues --- 0.24995 0.24999 0.25070 0.25286 0.25757 Eigenvalues --- 0.25912 0.26463 0.27300 0.30894 0.31731 Eigenvalues --- 0.33183 0.34339 0.34795 0.34996 0.35067 Eigenvalues --- 0.35242 0.35370 0.35392 0.35415 0.35539 Eigenvalues --- 0.35621 0.35831 0.35873 0.35943 0.36732 Eigenvalues --- 0.38660 0.40568 0.41130 0.41379 0.41889 Eigenvalues --- 0.42419 0.42879 0.43721 0.44782 0.44826 Eigenvalues --- 0.45744 0.45799 0.46136 0.46154 0.47472 Eigenvalues --- 0.48058 0.48900 0.50147 0.50453 0.52049 Eigenvalues --- 0.52401 0.52982 0.53428 0.54673 0.54931 Eigenvalues --- 0.58527 0.63155 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.79971482D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98202 -0.00697 0.06201 -0.03706 Iteration 1 RMS(Cart)= 0.00486887 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38018 0.00012 0.00005 0.00054 0.00059 3.38077 R2 3.19933 0.00002 0.00007 0.00044 0.00051 3.19984 R3 2.56612 -0.00008 -0.00002 -0.00037 -0.00040 2.56572 R4 2.62008 -0.00013 -0.00002 -0.00058 -0.00060 2.61949 R5 1.83211 -0.00018 0.00004 -0.00019 -0.00015 1.83196 R6 2.67982 0.00034 0.00001 0.00083 0.00084 2.68066 R7 2.57892 0.00014 -0.00001 0.00018 0.00017 2.57909 R8 2.50374 -0.00050 -0.00002 -0.00050 -0.00052 2.50323 R9 2.57769 -0.00032 -0.00000 -0.00022 -0.00022 2.57747 R10 2.50246 -0.00009 0.00000 -0.00012 -0.00012 2.50234 R11 2.55434 0.00018 0.00002 0.00026 0.00028 2.55462 R12 2.74009 -0.00011 -0.00001 -0.00030 -0.00031 2.73978 R13 2.54583 -0.00012 0.00002 -0.00037 -0.00035 2.54547 R14 2.53562 0.00021 0.00001 0.00037 0.00039 2.53601 R15 2.19930 0.00012 -0.00001 0.00006 0.00005 2.19935 R16 2.04398 -0.00011 0.00001 -0.00017 -0.00016 2.04381 R17 2.04052 -0.00007 0.00001 -0.00010 -0.00009 2.04042 R18 2.94808 0.00002 -0.00003 -0.00008 -0.00011 2.94798 R19 2.05441 -0.00014 0.00004 -0.00025 -0.00021 2.05420 R20 2.06399 -0.00009 0.00003 -0.00016 -0.00013 2.06386 R21 2.96773 0.00023 -0.00017 0.00085 0.00068 2.96841 R22 2.80825 0.00019 0.00004 0.00031 0.00035 2.80860 R23 2.64898 -0.00016 0.00003 -0.00030 -0.00027 2.64871 R24 2.64213 0.00057 -0.00014 0.00106 0.00092 2.64305 R25 2.62667 -0.00006 0.00002 -0.00006 -0.00004 2.62664 R26 2.04578 -0.00000 -0.00000 0.00003 0.00003 2.04582 R27 2.64163 0.00026 -0.00003 0.00062 0.00059 2.64222 R28 2.62529 -0.00018 -0.00001 -0.00071 -0.00071 2.62457 R29 2.05925 -0.00005 0.00000 -0.00013 -0.00013 2.05912 R30 2.59235 -0.00031 0.00002 -0.00068 -0.00066 2.59168 R31 2.61151 0.00010 0.00006 0.00011 0.00018 2.61169 R32 2.04877 -0.00007 0.00003 -0.00019 -0.00016 2.04861 R33 2.66355 -0.00017 -0.00002 -0.00053 -0.00055 2.66300 R34 2.04260 -0.00004 0.00001 -0.00010 -0.00009 2.04251 R35 2.78799 0.00013 -0.00001 0.00026 0.00026 2.78825 R36 2.65546 0.00007 -0.00001 0.00011 0.00010 2.65556 R37 2.65687 0.00013 -0.00003 0.00027 0.00024 2.65711 R38 2.62470 -0.00007 0.00002 -0.00019 -0.00017 2.62453 R39 2.04843 -0.00009 0.00002 -0.00013 -0.00011 2.04831 R40 2.65491 0.00009 -0.00002 0.00019 0.00017 2.65508 R41 2.04848 -0.00004 0.00001 -0.00007 -0.00006 2.04843 R42 2.65665 0.00005 -0.00001 0.00009 0.00008 2.65673 R43 2.70794 -0.00013 0.00002 -0.00025 -0.00023 2.70771 R44 2.62276 -0.00013 0.00003 -0.00025 -0.00022 2.62254 R45 2.04881 -0.00003 0.00001 -0.00003 -0.00003 2.04878 R46 2.04710 -0.00005 0.00002 -0.00012 -0.00010 2.04700 A1 1.55068 0.00005 0.00006 -0.00018 -0.00013 1.55055 A2 1.90946 0.00011 -0.00009 0.00038 0.00028 1.90974 A3 1.79033 -0.00042 0.00000 -0.00077 -0.00077 1.78956 A4 1.78677 -0.00056 0.00000 -0.00101 -0.00102 1.78576 A5 1.91095 0.00029 -0.00001 0.00048 0.00047 1.91142 A6 2.11393 -0.00024 -0.00003 -0.00054 -0.00056 2.11337 A7 2.25803 -0.00006 0.00003 0.00004 0.00007 2.25810 A8 1.96345 0.00008 0.00009 -0.00004 0.00005 1.96350 A9 2.00943 0.00059 0.00000 0.00114 0.00114 2.01057 A10 2.15123 -0.00027 -0.00001 -0.00049 -0.00050 2.15073 A11 2.12248 -0.00031 0.00000 -0.00062 -0.00062 2.12187 A12 1.92728 0.00010 0.00000 0.00018 0.00018 1.92746 A13 2.21423 -0.00006 -0.00003 -0.00005 -0.00008 2.21415 A14 2.14168 -0.00004 0.00002 -0.00013 -0.00010 2.14158 A15 1.96620 -0.00013 0.00005 -0.00041 -0.00036 1.96585 A16 1.87627 0.00007 -0.00011 0.00062 0.00051 1.87679 A17 1.90445 -0.00000 0.00011 -0.00031 -0.00020 1.90425 A18 1.91762 0.00006 -0.00011 0.00042 0.00031 1.91793 A19 1.88430 0.00006 0.00004 -0.00010 -0.00007 1.88424 A20 1.91483 -0.00005 0.00003 -0.00024 -0.00021 1.91462 A21 1.83167 -0.00015 0.00015 -0.00118 -0.00103 1.83064 A22 1.95457 -0.00011 0.00004 -0.00099 -0.00095 1.95362 A23 1.95571 0.00011 0.00032 -0.00037 -0.00005 1.95566 A24 1.93502 0.00021 -0.00023 0.00109 0.00086 1.93588 A25 1.92298 -0.00005 -0.00010 0.00059 0.00050 1.92348 A26 1.86518 -0.00001 -0.00018 0.00087 0.00069 1.86587 A27 2.09776 -0.00033 0.00023 -0.00112 -0.00089 2.09687 A28 2.12859 0.00044 -0.00030 0.00128 0.00098 2.12957 A29 2.05574 -0.00011 0.00007 -0.00012 -0.00005 2.05569 A30 2.07243 0.00013 -0.00003 0.00057 0.00054 2.07297 A31 2.13600 -0.00010 0.00004 -0.00047 -0.00044 2.13556 A32 2.07360 -0.00003 -0.00001 -0.00008 -0.00010 2.07351 A33 2.06229 -0.00006 0.00003 -0.00012 -0.00009 2.06220 A34 2.08706 0.00013 -0.00003 0.00039 0.00036 2.08741 A35 2.13297 -0.00007 -0.00001 -0.00027 -0.00028 2.13268 A36 2.07639 -0.00004 -0.00004 -0.00070 -0.00074 2.07565 A37 2.06321 0.00001 0.00002 0.00038 0.00040 2.06361 A38 2.14262 0.00003 0.00002 0.00029 0.00031 2.14293 A39 2.06893 0.00019 0.00008 0.00155 0.00163 2.07056 A40 2.04226 0.00036 -0.00015 0.00151 0.00136 2.04362 A41 2.08318 -0.00028 0.00024 -0.00058 -0.00034 2.08284 A42 2.15717 -0.00009 -0.00008 -0.00100 -0.00108 2.15609 A43 2.23646 0.00031 0.00025 0.00044 0.00068 2.23714 A44 2.03583 -0.00014 -0.00016 0.00001 -0.00015 2.03568 A45 2.01089 -0.00017 -0.00009 -0.00045 -0.00053 2.01036 A46 1.96186 -0.00011 -0.00011 0.00003 -0.00008 1.96178 A47 2.19308 0.00022 0.00016 0.00023 0.00039 2.19347 A48 2.12717 -0.00011 -0.00004 -0.00025 -0.00029 2.12688 A49 1.95356 0.00000 -0.00004 0.00004 -0.00000 1.95356 A50 2.09874 -0.00001 0.00004 -0.00008 -0.00004 2.09870 A51 2.23087 0.00001 -0.00001 0.00003 0.00003 2.23090 A52 1.99519 -0.00003 -0.00001 0.00014 0.00014 1.99532 A53 2.10077 0.00005 -0.00002 -0.00006 -0.00007 2.10069 A54 2.18719 -0.00003 0.00003 -0.00008 -0.00005 2.18714 A55 2.12206 -0.00004 0.00005 -0.00019 -0.00014 2.12192 A56 2.08320 0.00003 -0.00002 0.00014 0.00012 2.08332 A57 2.07793 0.00002 -0.00003 0.00004 0.00001 2.07794 A58 2.10631 -0.00002 0.00002 -0.00003 -0.00001 2.10631 A59 2.10820 0.00004 -0.00003 0.00011 0.00008 2.10828 A60 2.06866 -0.00001 0.00001 -0.00008 -0.00007 2.06859 A61 2.09079 -0.00004 0.00002 -0.00011 -0.00009 2.09070 A62 2.09821 -0.00002 0.00002 -0.00010 -0.00008 2.09813 A63 2.09418 0.00005 -0.00004 0.00022 0.00017 2.09435 A64 2.09408 0.00009 -0.00005 0.00022 0.00017 2.09425 A65 2.09401 0.00005 0.00000 -0.00004 -0.00003 2.09398 A66 2.09509 -0.00014 0.00004 -0.00019 -0.00014 2.09495 A67 2.09034 -0.00007 0.00004 -0.00017 -0.00014 2.09020 A68 2.09343 0.00006 -0.00005 0.00022 0.00018 2.09361 A69 2.09942 0.00000 0.00001 -0.00005 -0.00004 2.09937 A70 2.10692 0.00002 -0.00000 0.00005 0.00005 2.10697 A71 2.08030 0.00003 -0.00004 0.00010 0.00007 2.08037 A72 2.09596 -0.00005 0.00004 -0.00015 -0.00011 2.09585 A73 3.14761 -0.00048 0.00122 -0.00742 -0.00620 3.14141 A74 3.14106 0.00002 0.00008 0.00079 0.00087 3.14193 D1 -0.00440 -0.00010 -0.00091 -0.00302 -0.00393 -0.00832 D2 3.08800 -0.00008 -0.00064 -0.00283 -0.00347 3.08453 D3 -0.00062 0.00009 0.00094 0.00293 0.00387 0.00325 D4 3.13655 0.00003 0.00026 0.00081 0.00106 3.13761 D5 -2.91862 0.00000 0.00039 0.00280 0.00319 -2.91543 D6 -0.81796 0.00011 0.00023 0.00284 0.00307 -0.81489 D7 1.27781 0.00009 0.00024 0.00301 0.00326 1.28107 D8 0.00341 -0.00010 -0.00037 -0.00229 -0.00266 0.00075 D9 3.13566 0.00002 0.00007 0.00046 0.00054 3.13619 D10 -0.00438 0.00004 0.00010 0.00086 0.00096 -0.00342 D11 3.13676 0.00005 0.00007 0.00113 0.00120 3.13796 D12 -0.00181 -0.00008 -0.00037 -0.00196 -0.00234 -0.00414 D13 -3.12073 -0.00006 -0.00024 -0.00123 -0.00147 -3.12221 D14 -0.00103 0.00011 0.00047 0.00267 0.00314 0.00211 D15 -3.13344 -0.00001 0.00003 -0.00004 -0.00000 -3.13345 D16 0.00412 0.00003 0.00018 0.00070 0.00088 0.00500 D17 -3.13704 0.00002 0.00020 0.00045 0.00065 -3.13639 D18 3.12061 0.00000 0.00003 -0.00011 -0.00009 3.12052 D19 -0.02055 -0.00001 0.00005 -0.00036 -0.00031 -0.02087 D20 1.78963 0.00001 -0.00028 0.00024 -0.00004 1.78960 D21 -0.32548 -0.00003 -0.00009 -0.00046 -0.00055 -0.32603 D22 -2.40105 -0.00001 -0.00012 -0.00036 -0.00048 -2.40153 D23 -1.32432 0.00003 -0.00011 0.00113 0.00101 -1.32330 D24 2.84376 -0.00000 0.00007 0.00043 0.00050 2.84426 D25 0.76819 0.00001 0.00004 0.00052 0.00057 0.76875 D26 0.00843 0.00008 0.00061 0.00226 0.00287 0.01130 D27 -3.08609 0.00004 0.00035 0.00205 0.00240 -3.08368 D28 -0.00909 -0.00001 0.00012 -0.00000 0.00012 -0.00897 D29 3.14153 -0.00003 -0.00019 -0.00079 -0.00098 3.14055 D30 1.12773 -0.00006 0.00039 0.00162 0.00201 1.12975 D31 -0.98583 0.00005 0.00038 0.00293 0.00331 -0.98252 D32 -3.04697 -0.00004 0.00081 0.00080 0.00161 -3.04536 D33 -3.06407 -0.00002 0.00021 0.00243 0.00264 -3.06143 D34 1.10554 0.00008 0.00019 0.00375 0.00394 1.10948 D35 -0.95560 -0.00000 0.00062 0.00162 0.00224 -0.95336 D36 -0.97637 -0.00001 0.00019 0.00233 0.00252 -0.97384 D37 -3.08993 0.00009 0.00018 0.00364 0.00382 -3.08611 D38 1.13211 0.00001 0.00061 0.00151 0.00212 1.13424 D39 -0.03312 0.00003 0.00084 -0.00583 -0.00498 -0.03810 D40 -3.12347 -0.00000 0.00104 -0.00677 -0.00573 -3.12920 D41 2.00626 -0.00009 0.00091 -0.00722 -0.00632 1.99995 D42 -1.08409 -0.00011 0.00110 -0.00817 -0.00706 -1.09115 D43 -2.18097 -0.00003 0.00055 -0.00534 -0.00480 -2.18577 D44 1.01186 -0.00005 0.00074 -0.00629 -0.00555 1.00632 D45 0.12709 0.00001 0.00046 0.00098 0.00143 0.12852 D46 -3.01582 -0.00001 0.00056 0.00005 0.00061 -3.01521 D47 -1.90529 0.00015 0.00013 0.00229 0.00243 -1.90286 D48 1.23499 0.00013 0.00024 0.00136 0.00160 1.23659 D49 2.27424 -0.00007 0.00058 0.00011 0.00069 2.27492 D50 -0.86868 -0.00009 0.00068 -0.00082 -0.00013 -0.86881 D51 -3.11137 -0.00001 0.00013 -0.00047 -0.00034 -3.11170 D52 -0.02212 0.00001 -0.00002 -0.00009 -0.00011 -0.02223 D53 -0.01891 0.00003 -0.00006 0.00047 0.00041 -0.01850 D54 3.07033 0.00005 -0.00022 0.00086 0.00064 3.07097 D55 0.04426 0.00004 -0.00022 0.00210 0.00188 0.04614 D56 -3.13402 -0.00001 -0.00003 0.00011 0.00008 -3.13394 D57 -3.04727 0.00002 -0.00003 0.00120 0.00117 -3.04610 D58 0.05764 -0.00003 0.00016 -0.00078 -0.00063 0.05701 D59 -3.14126 0.00002 0.00013 0.00009 0.00021 -3.14105 D60 -0.04472 -0.00001 -0.00005 -0.00012 -0.00017 -0.04489 D61 0.05078 0.00000 0.00028 -0.00027 0.00001 0.05079 D62 -3.13587 -0.00003 0.00010 -0.00048 -0.00038 -3.13624 D63 -3.11510 -0.00004 -0.00011 -0.00026 -0.00036 -3.11546 D64 0.07233 -0.00000 -0.00003 0.00047 0.00044 0.07277 D65 0.07217 -0.00000 0.00007 -0.00003 0.00004 0.07221 D66 -3.02359 0.00003 0.00015 0.00069 0.00084 -3.02275 D67 -0.03379 0.00000 0.00002 -0.00023 -0.00021 -0.03400 D68 3.05978 -0.00003 -0.00006 -0.00098 -0.00105 3.05873 D69 3.07328 -0.00002 0.00005 -0.00134 -0.00128 3.07200 D70 -0.03081 0.00001 -0.00014 0.00065 0.00052 -0.03029 D71 0.06504 0.00000 -0.00001 -0.00020 -0.00021 0.06483 D72 -3.13012 0.00003 0.00028 0.00002 0.00030 -3.12982 D73 -3.07525 0.00002 -0.00012 0.00071 0.00060 -3.07465 D74 0.01278 0.00005 0.00017 0.00094 0.00111 0.01389 D75 0.00564 -0.00007 -0.00083 -0.00237 -0.00321 0.00243 D76 3.13768 -0.00005 -0.00051 -0.00154 -0.00205 3.13564 D77 -3.13112 -0.00000 -0.00008 -0.00006 -0.00014 -3.13126 D78 0.00092 0.00002 0.00025 0.00078 0.00102 0.00195 D79 -3.08595 0.00001 0.00023 0.00026 0.00049 -3.08545 D80 0.05562 0.00001 0.00020 0.00031 0.00051 0.05613 D81 0.06573 -0.00001 -0.00011 -0.00062 -0.00074 0.06499 D82 -3.07589 -0.00001 -0.00014 -0.00057 -0.00072 -3.07661 D83 -3.13948 0.00000 -0.00000 0.00009 0.00009 -3.13939 D84 0.00690 -0.00000 0.00001 0.00000 0.00001 0.00691 D85 0.00215 0.00000 0.00003 0.00004 0.00007 0.00222 D86 -3.13466 0.00000 0.00004 -0.00005 -0.00001 -3.13467 D87 3.13959 -0.00000 0.00000 -0.00004 -0.00004 3.13955 D88 -0.00087 0.00000 0.00001 -0.00000 0.00001 -0.00087 D89 -0.00203 -0.00000 -0.00002 0.00000 -0.00002 -0.00205 D90 3.14069 0.00000 -0.00002 0.00004 0.00003 3.14071 D91 -0.00070 -0.00000 -0.00001 -0.00003 -0.00004 -0.00074 D92 -3.14075 -0.00000 -0.00000 -0.00006 -0.00007 -3.14082 D93 3.13621 0.00000 -0.00002 0.00006 0.00004 3.13625 D94 -0.00383 0.00000 -0.00001 0.00002 0.00001 -0.00382 D95 -0.00088 -0.00000 -0.00001 -0.00003 -0.00004 -0.00092 D96 3.14115 -0.00000 -0.00000 -0.00006 -0.00006 3.14108 D97 3.13916 -0.00000 -0.00002 0.00001 -0.00001 3.13915 D98 -0.00199 -0.00000 -0.00001 -0.00003 -0.00004 -0.00203 D99 0.00100 0.00000 0.00002 0.00007 0.00009 0.00109 D100 -3.14110 0.00000 0.00001 0.00000 0.00001 -3.14110 D101 -3.14103 0.00000 0.00001 0.00010 0.00011 -3.14092 D102 0.00005 0.00000 -0.00000 0.00003 0.00003 0.00008 D103 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00041 D104 3.14093 -0.00000 -0.00000 -0.00010 -0.00010 3.14082 D105 -3.14061 0.00000 0.00001 0.00001 0.00002 -3.14059 D106 -0.00015 -0.00000 0.00000 -0.00003 -0.00002 -0.00018 Item Value Threshold Converged? Maximum Force 0.000587 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.021769 0.000006 NO RMS Displacement 0.004870 0.000004 NO Predicted change in Energy=-8.990804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173826 5.333943 7.729502 2 9 0 -0.346762 7.453178 1.363103 3 9 0 2.900458 10.173743 4.812812 4 8 0 2.667347 5.922789 5.012726 5 1 0 1.718676 5.727786 4.970364 6 7 0 5.254568 6.048389 1.667912 7 7 0 4.961500 8.128374 2.529707 8 7 0 4.755484 7.178300 3.486388 9 7 0 1.851829 7.721009 8.754217 10 7 0 -0.049128 9.150601 16.000632 11 6 0 5.257720 7.398098 1.465564 12 6 0 4.931882 5.950496 2.948922 13 6 0 4.375792 7.545499 4.836574 14 6 0 2.856573 7.325005 5.113996 15 6 0 1.977162 8.112139 4.077407 16 6 0 1.170137 7.416116 3.166993 17 6 0 0.431188 8.139999 2.238593 18 6 0 0.425934 9.538031 2.217545 19 6 0 1.250617 10.226235 3.098010 20 6 0 2.010813 9.507295 3.984650 21 6 0 2.500801 7.840148 6.461952 22 6 0 2.167741 7.117671 7.592060 23 6 0 1.760284 5.492845 9.363803 24 6 0 1.629644 6.843272 9.744758 25 6 0 1.271583 7.317694 11.095220 26 6 0 1.098653 6.425264 12.166864 27 6 0 0.759002 6.892004 13.430061 28 6 0 0.586722 8.270221 13.641925 29 6 0 0.759293 9.171899 12.577172 30 6 0 1.098493 8.695052 11.318796 31 6 0 0.235691 8.756108 14.943374 32 1 0 5.489123 7.853947 0.512472 33 1 0 4.815800 5.041519 3.520003 34 1 0 1.138088 6.334618 3.130160 35 1 0 -0.261344 10.040789 1.537696 36 1 0 2.501139 8.917065 6.586355 37 1 0 1.622273 4.614503 9.978381 38 1 0 1.231395 5.358547 12.027657 39 1 0 0.628190 6.196894 14.251478 40 1 0 0.626659 10.235312 12.741433 41 1 0 1.232049 9.385052 10.494516 42 1 0 4.628518 8.593757 4.974180 43 1 0 4.939588 6.934793 5.545063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167675 0.000000 3 F 5.697257 5.463187 0.000000 4 O 2.823327 4.974605 4.262032 0.000000 5 H 2.824025 4.500594 4.603039 0.969432 0.000000 6 N 6.836979 5.782840 5.696558 4.230517 4.848867 7 N 6.528234 5.476724 3.693778 4.036475 4.715458 8 N 5.298173 5.533246 3.764731 2.875123 3.678095 9 N 2.617596 7.715835 4.759223 4.230534 4.278810 10 N 9.376566 14.738626 11.615257 11.769965 11.683647 11 C 7.280664 5.605690 4.946207 4.633458 5.253419 12 C 5.553463 5.712876 5.043469 3.064012 3.802699 13 C 4.255428 5.863109 3.014107 2.362837 3.222149 14 C 3.357283 4.934266 2.864951 1.418546 1.966354 15 C 4.592913 3.633497 2.375606 2.478796 2.559166 16 C 5.114619 2.357197 3.647909 2.806848 2.530514 17 C 6.407872 1.357723 4.106095 4.196694 3.865097 18 C 7.149207 2.381963 3.641814 5.089887 4.875158 19 C 6.799821 3.640244 2.380184 4.918629 4.894981 20 C 5.609577 4.080450 1.386172 3.786378 3.916844 21 C 2.827484 5.852916 2.885317 2.409203 2.701597 22 C 1.789026 6.725711 4.195315 2.886227 3.001121 23 C 1.693283 8.502574 6.627392 4.465365 4.399913 24 C 2.575940 8.633094 6.085318 4.931150 4.903781 25 C 4.009659 9.866686 7.090761 6.394579 6.343623 26 C 4.694376 10.948383 8.448650 7.341320 7.256757 27 C 6.076648 12.130503 9.466395 8.685199 8.593186 28 C 6.789504 12.341330 9.323626 9.181639 9.107209 29 C 6.342769 11.398803 8.116254 8.450931 8.405109 30 C 5.033530 10.136412 6.910965 7.064932 7.035047 31 C 8.216296 13.655059 10.570665 10.609355 10.527625 32 H 8.332295 5.911154 5.529517 5.651909 6.213665 33 H 4.978496 6.092648 5.628465 2.760563 3.488078 34 H 4.819550 2.564848 4.547103 2.460141 2.022791 35 H 8.150026 2.594901 4.554235 6.132780 5.857106 36 H 3.775273 6.126653 2.210011 3.386683 3.659943 37 H 2.424719 9.282144 7.695584 5.240374 5.131172 38 H 4.400332 10.982294 8.833226 7.182589 7.083725 39 H 6.757946 12.986108 10.491279 9.465085 9.356724 40 H 7.178900 11.753903 8.248454 9.082686 9.049851 41 H 4.994370 9.466124 5.973892 6.640585 6.642940 42 H 4.923789 6.252537 2.347038 3.313872 4.084236 43 H 3.870909 6.760401 3.896799 2.543740 3.487323 6 7 8 9 10 6 N 0.000000 7 N 2.270444 0.000000 8 N 2.198326 1.363936 0.000000 9 N 8.036916 6.969973 6.039518 0.000000 10 N 15.594222 14.408926 13.549191 7.626788 0.000000 11 C 1.364797 1.324179 2.093868 8.051636 15.572479 12 C 1.324650 2.218056 1.351846 6.806092 14.331722 13 C 3.613033 2.450394 1.449829 4.663595 12.115794 14 C 4.388123 3.428509 2.505294 3.797044 11.414672 15 C 4.561373 3.361832 2.990055 4.694810 12.138680 16 C 4.560757 3.909972 3.607393 5.636908 13.007587 17 C 5.288243 4.539671 4.602325 6.681851 13.807453 18 C 5.982927 4.759825 5.091493 6.932736 13.796712 19 C 5.960806 4.300540 4.660991 6.215327 13.012455 20 C 5.277619 3.567189 3.633965 5.095573 12.196491 21 C 5.811752 4.647652 3.791520 2.385338 9.960213 22 C 6.765160 5.869755 4.853517 1.347007 8.930364 23 C 8.470265 7.993664 6.808524 2.311859 7.791062 24 C 8.888608 8.050448 7.003593 1.341998 6.875900 25 C 10.312586 9.361661 8.369667 2.445331 5.400639 26 C 11.297861 10.521263 9.449347 3.727250 4.841760 27 C 12.620220 11.747652 10.720563 4.872888 3.515988 28 C 13.042327 11.943207 11.032035 5.078564 2.596705 29 C 12.205563 10.940706 10.128491 4.232458 3.517680 30 C 10.835929 9.617278 8.776146 2.844880 4.841916 31 C 14.448486 13.297610 12.416945 6.479891 1.163848 32 H 2.156409 2.103077 3.136702 9.009658 16.499595 33 H 2.153264 3.245087 2.137897 6.584967 14.011359 34 H 4.377843 4.265745 3.731522 5.836226 13.228314 35 H 6.810397 5.649736 6.095885 7.869248 14.491859 36 H 6.324695 4.809554 4.208940 2.559644 9.756383 37 H 9.182238 8.887096 7.650885 3.346887 7.722518 38 H 11.134906 10.573395 9.417218 4.084309 5.639499 39 H 13.407892 12.645478 11.570863 5.834389 3.498955 40 H 12.711048 11.292006 10.585291 4.870386 3.500809 41 H 10.257823 8.884044 8.148510 2.486324 5.658064 42 H 4.219271 2.510559 2.057465 4.770783 11.990541 43 H 3.989640 3.243068 2.081186 4.522285 11.794745 11 12 13 14 15 11 C 0.000000 12 C 2.098112 0.000000 13 C 3.487583 2.533081 0.000000 14 C 4.368285 3.299049 1.560003 0.000000 15 C 4.253662 3.830998 2.578922 1.570815 0.000000 16 C 4.427587 4.043058 3.616693 2.577438 1.401639 17 C 4.944028 5.055169 4.760550 3.848980 2.402509 18 C 5.337691 5.805935 5.141096 4.381200 2.810438 19 C 5.169150 5.644101 4.469415 3.880777 2.440592 20 C 4.619190 4.717647 3.188659 2.598676 1.398641 21 C 5.723627 4.671436 2.498853 1.486247 2.456467 22 C 6.867355 5.528245 3.556856 2.580364 3.657605 23 C 8.845577 7.170716 5.616945 4.755999 5.903704 24 C 9.056259 7.608233 5.667868 4.814704 5.818046 25 C 10.422381 9.034887 6.989897 6.187672 7.097794 26 C 11.522243 9.994474 8.107264 7.324122 8.310033 27 C 12.792334 11.320496 9.346456 8.587446 9.510246 28 C 13.070677 11.772928 9.613349 8.875315 9.666349 29 C 12.118171 10.976845 8.697189 7.969228 8.651723 30 C 10.773460 9.606365 7.354003 6.592982 7.317757 31 C 14.447018 13.183040 10.988786 10.272962 11.023459 32 H 1.081540 3.141645 4.475768 5.327675 5.010917 33 H 3.157449 1.079745 2.863020 3.404952 4.218681 34 H 4.568724 3.817495 3.854972 2.805292 2.181949 35 H 6.119567 6.759560 6.213864 5.466883 3.896246 36 H 6.010700 5.285827 2.908136 2.197460 2.686500 37 H 9.666072 7.883634 6.527694 5.703732 6.868836 38 H 11.486030 9.821784 8.147495 7.369320 8.446592 39 H 13.651192 12.096703 10.222704 9.472692 10.440288 40 H 12.515660 11.523362 9.153027 8.462872 9.022033 41 H 10.083452 9.078597 6.728996 5.986056 6.584436 42 H 3.759772 3.343729 1.087037 2.183820 2.840044 43 H 4.118031 2.776481 1.092147 2.162646 3.509434 16 17 18 19 20 16 C 0.000000 17 C 1.389957 0.000000 18 C 2.440863 1.398201 0.000000 19 C 2.812118 2.400510 1.388865 0.000000 20 C 2.397568 2.722762 2.373909 1.371460 0.000000 21 C 3.578718 4.712745 5.020245 4.309579 3.025969 22 C 4.545932 5.720173 6.146335 5.540828 4.329934 23 C 6.515190 7.716382 8.319437 7.869238 6.716685 24 C 6.618632 7.711051 8.085145 7.467755 6.357763 25 C 7.929486 8.934332 9.190110 8.509725 7.476698 26 C 9.054534 10.097346 10.446570 9.834358 8.790880 27 C 10.284663 11.265608 11.525316 10.867845 9.880413 28 C 10.525876 11.405136 11.495636 10.744342 9.839783 29 C 9.581390 10.395129 10.371454 9.550264 8.689662 30 C 8.251830 9.121594 9.164917 8.363551 7.435170 31 C 11.889151 12.721213 12.751247 11.979315 11.126947 32 H 5.088401 5.352012 5.601723 5.502516 5.185385 33 H 4.365110 5.519730 6.417628 6.306337 5.294054 34 H 1.082599 2.134010 3.406154 3.893376 3.399659 35 H 3.404799 2.140996 1.089639 2.180596 3.381553 36 H 3.964398 4.877660 4.876328 3.930176 2.712500 37 H 7.378921 8.587906 9.268383 8.886460 7.746947 38 H 9.096632 10.207967 10.693697 10.170219 9.083478 39 H 11.164498 12.170615 12.490782 11.875304 10.875575 40 H 9.995656 10.711592 10.548872 9.663592 8.895344 41 H 7.587697 8.387599 8.317540 7.444209 6.557421 42 H 4.075925 5.030599 5.113942 4.194665 2.943825 43 H 4.482818 5.719348 6.182419 5.516355 4.198855 21 22 23 24 25 21 C 0.000000 22 C 1.382044 0.000000 23 C 3.805120 2.438269 0.000000 24 C 3.539702 2.235834 1.409201 0.000000 25 C 4.821940 3.621497 2.562558 1.475476 0.000000 26 C 6.042677 4.748812 3.027262 2.514613 1.405261 27 C 7.244818 6.009803 4.415276 3.787064 2.428052 28 C 7.443162 6.358369 5.233869 4.279226 2.803934 29 C 6.496332 5.572695 4.986297 3.768631 2.428312 30 C 5.127013 4.185689 3.809737 2.487731 1.406081 31 C 8.826337 7.775546 6.641151 5.712062 4.236791 32 H 6.657820 7.854568 9.890657 10.057442 11.404813 33 H 4.674036 5.282449 6.609831 7.221183 8.667546 34 H 3.901852 4.645633 6.320920 6.652313 8.026608 35 H 6.059749 7.148454 9.274628 9.008652 10.055415 36 H 1.084079 2.088161 4.470835 3.877580 4.939601 37 H 4.851997 3.501131 1.080851 2.240993 2.945769 38 H 6.224694 4.862693 2.719169 2.752207 2.170095 39 H 8.178244 6.896803 5.066230 4.661677 3.410588 40 H 6.977185 6.213749 5.931652 4.635944 3.411517 41 H 4.500893 3.800104 4.087398 2.679713 2.153225 42 H 2.703437 3.884269 6.091897 5.900496 7.096793 43 H 2.758267 3.450619 5.173969 5.348041 6.663716 26 27 28 29 30 26 C 0.000000 27 C 1.388839 0.000000 28 C 2.416969 1.405008 0.000000 29 C 2.797770 2.434202 1.405881 0.000000 30 C 2.423048 2.797084 2.416468 1.387786 0.000000 31 C 3.726465 2.457408 1.432857 2.458851 3.726355 32 H 12.535638 13.789978 14.021032 13.025562 11.694517 33 H 9.513156 10.866975 11.435161 10.749307 9.380184 34 H 9.037245 10.321936 10.702699 9.871155 8.522147 35 H 11.309325 12.344403 12.262401 11.120553 9.966448 36 H 6.270416 7.346579 7.339241 6.244106 4.940921 37 H 2.888338 4.224493 5.278086 5.316795 4.326886 38 H 1.083921 2.131052 3.391063 3.881559 3.413564 39 H 2.149209 1.083981 2.161471 3.416304 3.881057 40 H 3.881930 3.416056 2.161959 1.084169 2.149168 41 H 3.402188 3.880268 3.400805 2.146250 1.083223 42 H 8.300422 9.453626 9.569252 8.550476 7.261232 43 H 7.672069 8.924815 9.289239 8.481159 7.154615 31 32 33 34 35 31 C 0.000000 32 H 15.383867 0.000000 33 H 12.855698 4.172333 0.000000 34 H 12.092558 5.300203 3.917863 0.000000 35 H 13.476262 6.237086 7.395921 4.269667 0.000000 36 H 8.660134 6.852031 5.457109 4.524625 5.863704 37 H 6.612614 10.726135 7.217451 7.077526 10.209690 38 H 4.586530 12.528159 9.237351 8.951362 11.584082 39 H 2.679991 14.667473 11.577371 11.133853 13.311913 40 H 2.681313 13.373928 11.382406 10.385257 11.240557 41 H 4.602242 10.959387 8.964005 7.971683 9.104111 42 H 10.895325 4.603781 3.842929 4.548321 6.149316 43 H 10.666399 5.145271 2.775010 4.543498 7.263326 36 37 38 39 40 36 H 0.000000 37 H 5.548900 0.000000 38 H 6.624430 2.214931 0.000000 39 H 8.346339 4.663853 2.451950 0.000000 40 H 6.567833 6.341862 4.965685 4.311503 0.000000 41 H 4.135617 4.814230 4.308511 4.964247 2.477514 42 H 2.688751 7.064984 8.471043 10.383440 8.890433 43 H 3.310548 6.003552 7.632776 9.743423 9.015682 41 42 43 41 H 0.000000 42 H 6.529645 0.000000 43 H 6.651819 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100963 0.0578084 0.0546099 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7145579729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000180 0.000537 -0.000540 Rot= 1.000000 -0.000020 0.000017 -0.000015 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2324 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 945 576. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233712 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000104359 0.000015942 0.000101927 2 9 -0.000014323 -0.000042821 0.000005551 3 9 0.000032118 -0.000052324 -0.000077220 4 8 -0.000153828 -0.000178561 0.000130932 5 1 0.000120714 0.000012615 -0.000027970 6 7 0.000140746 -0.000126984 -0.000005118 7 7 0.000177949 0.000097265 0.000052689 8 7 -0.000018697 -0.000001197 -0.000126938 9 7 0.000047035 -0.000003452 -0.000083989 10 7 -0.000034606 0.000041868 0.000050319 11 6 -0.000245364 -0.000001232 0.000106813 12 6 -0.000016461 0.000010335 -0.000067853 13 6 -0.000059810 -0.000001775 0.000012393 14 6 -0.000082190 0.000210403 -0.000039937 15 6 0.000009660 -0.000110107 0.000036319 16 6 0.000056275 0.000096434 -0.000011878 17 6 -0.000018746 -0.000048325 -0.000089823 18 6 0.000025242 0.000074126 0.000033314 19 6 0.000029241 -0.000010000 0.000073808 20 6 -0.000037200 0.000110695 -0.000029342 21 6 0.000028345 -0.000123033 0.000019063 22 6 -0.000059654 0.000041670 -0.000066174 23 6 -0.000125333 0.000025057 -0.000089737 24 6 0.000070464 -0.000071479 0.000088201 25 6 -0.000007199 0.000023302 0.000029257 26 6 0.000011531 -0.000060007 -0.000025724 27 6 -0.000017562 -0.000025466 0.000086332 28 6 -0.000017103 0.000008623 -0.000002157 29 6 -0.000010404 0.000070858 -0.000004086 30 6 0.000010565 -0.000008332 -0.000007581 31 6 0.000068236 -0.000082220 -0.000077488 32 1 -0.000007719 -0.000012297 0.000025111 33 1 0.000008693 0.000037908 0.000002627 34 1 -0.000015840 0.000027406 0.000019971 35 1 -0.000004906 -0.000020574 0.000004514 36 1 -0.000012580 -0.000012219 -0.000011488 37 1 0.000000330 0.000004011 -0.000021906 38 1 -0.000010847 0.000041164 0.000017585 39 1 0.000004454 0.000008804 -0.000025817 40 1 0.000008850 -0.000023649 -0.000014136 41 1 -0.000003239 0.000000846 0.000018734 42 1 0.000036829 0.000005589 0.000009724 43 1 -0.000018022 0.000051133 -0.000018823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245364 RMS 0.000065314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161540 RMS 0.000039050 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= -7.33D-06 DEPred=-8.99D-06 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 2.2893D-01 6.6799D-02 Trust test= 8.15D-01 RLast= 2.23D-02 DXMaxT set to 1.36D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00783 0.01030 0.01068 0.01082 Eigenvalues --- 0.01198 0.01453 0.01491 0.01594 0.01640 Eigenvalues --- 0.01689 0.01733 0.01759 0.01930 0.01974 Eigenvalues --- 0.02020 0.02021 0.02066 0.02085 0.02093 Eigenvalues --- 0.02109 0.02129 0.02129 0.02156 0.02162 Eigenvalues --- 0.02166 0.02181 0.02234 0.02239 0.02257 Eigenvalues --- 0.02304 0.02402 0.02442 0.02450 0.03232 Eigenvalues --- 0.03574 0.04431 0.05460 0.06792 0.07249 Eigenvalues --- 0.07705 0.08246 0.09432 0.11711 0.12919 Eigenvalues --- 0.15782 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16016 0.16053 Eigenvalues --- 0.16103 0.17449 0.20331 0.21569 0.22042 Eigenvalues --- 0.22453 0.22969 0.23445 0.23549 0.23649 Eigenvalues --- 0.23706 0.23996 0.24406 0.24828 0.24976 Eigenvalues --- 0.24998 0.24999 0.25055 0.25297 0.25746 Eigenvalues --- 0.25799 0.26586 0.27313 0.30534 0.32597 Eigenvalues --- 0.33245 0.34348 0.34792 0.34993 0.35027 Eigenvalues --- 0.35289 0.35352 0.35389 0.35402 0.35535 Eigenvalues --- 0.35627 0.35796 0.35873 0.35938 0.36664 Eigenvalues --- 0.38503 0.40465 0.40600 0.41132 0.41885 Eigenvalues --- 0.42353 0.43031 0.43723 0.44793 0.44826 Eigenvalues --- 0.45611 0.45815 0.46107 0.46142 0.47508 Eigenvalues --- 0.48056 0.48938 0.50215 0.50438 0.51490 Eigenvalues --- 0.52400 0.52907 0.53122 0.54555 0.54930 Eigenvalues --- 0.58383 0.62074 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.04267323D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90136 0.13008 -0.01358 -0.02968 0.01182 Iteration 1 RMS(Cart)= 0.00093371 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38077 -0.00001 -0.00004 0.00017 0.00012 3.38089 R2 3.19984 -0.00006 -0.00005 0.00001 -0.00004 3.19980 R3 2.56572 0.00003 0.00003 -0.00008 -0.00006 2.56567 R4 2.61949 -0.00005 0.00009 -0.00027 -0.00018 2.61930 R5 1.83196 -0.00012 0.00002 -0.00022 -0.00021 1.83175 R6 2.68066 0.00016 -0.00006 0.00059 0.00052 2.68119 R7 2.57909 0.00006 -0.00002 0.00014 0.00012 2.57921 R8 2.50323 -0.00007 0.00005 -0.00024 -0.00019 2.50303 R9 2.57747 -0.00006 0.00003 -0.00016 -0.00012 2.57734 R10 2.50234 -0.00003 0.00001 -0.00008 -0.00006 2.50227 R11 2.55462 0.00001 -0.00003 0.00010 0.00007 2.55469 R12 2.73978 0.00002 0.00001 -0.00006 -0.00004 2.73974 R13 2.54547 -0.00002 0.00003 -0.00011 -0.00008 2.54539 R14 2.53601 0.00010 -0.00006 0.00026 0.00019 2.53620 R15 2.19935 0.00007 -0.00001 0.00006 0.00005 2.19940 R16 2.04381 -0.00003 0.00002 -0.00011 -0.00009 2.04372 R17 2.04042 -0.00003 0.00001 -0.00010 -0.00009 2.04034 R18 2.94798 0.00002 0.00002 -0.00001 0.00001 2.94798 R19 2.05420 0.00002 0.00001 -0.00002 -0.00001 2.05419 R20 2.06386 -0.00005 0.00001 -0.00015 -0.00014 2.06372 R21 2.96841 -0.00000 -0.00007 0.00001 -0.00006 2.96835 R22 2.80860 -0.00007 -0.00002 -0.00005 -0.00007 2.80853 R23 2.64871 -0.00005 0.00002 -0.00016 -0.00014 2.64857 R24 2.64305 0.00004 -0.00004 0.00020 0.00015 2.64320 R25 2.62664 0.00000 0.00000 0.00001 0.00001 2.62665 R26 2.04582 -0.00003 0.00000 -0.00006 -0.00006 2.04576 R27 2.64222 0.00006 -0.00005 0.00029 0.00025 2.64246 R28 2.62457 0.00002 0.00006 -0.00016 -0.00010 2.62447 R29 2.05912 -0.00001 0.00001 -0.00006 -0.00005 2.05907 R30 2.59168 -0.00006 0.00004 -0.00029 -0.00025 2.59144 R31 2.61169 -0.00004 -0.00006 0.00003 -0.00003 2.61166 R32 2.04861 -0.00001 0.00001 -0.00001 -0.00001 2.04861 R33 2.66300 -0.00003 0.00006 -0.00022 -0.00016 2.66285 R34 2.04251 -0.00002 0.00001 -0.00006 -0.00005 2.04246 R35 2.78825 0.00004 -0.00002 0.00017 0.00015 2.78839 R36 2.65556 0.00003 -0.00001 0.00008 0.00007 2.65563 R37 2.65711 0.00000 -0.00001 0.00007 0.00006 2.65717 R38 2.62453 0.00002 0.00000 -0.00001 -0.00000 2.62452 R39 2.04831 -0.00004 0.00001 -0.00013 -0.00012 2.04819 R40 2.65508 0.00000 -0.00001 0.00005 0.00004 2.65512 R41 2.04843 -0.00003 0.00001 -0.00007 -0.00007 2.04836 R42 2.65673 0.00003 -0.00001 0.00007 0.00006 2.65679 R43 2.70771 -0.00005 0.00002 -0.00016 -0.00014 2.70757 R44 2.62254 -0.00001 0.00001 -0.00008 -0.00007 2.62246 R45 2.04878 -0.00003 0.00001 -0.00006 -0.00006 2.04872 R46 2.04700 -0.00001 0.00001 -0.00006 -0.00005 2.04694 A1 1.55055 0.00003 -0.00003 0.00007 0.00004 1.55059 A2 1.90974 0.00003 -0.00003 0.00023 0.00020 1.90994 A3 1.78956 -0.00011 0.00011 -0.00058 -0.00046 1.78910 A4 1.78576 -0.00010 0.00014 -0.00065 -0.00051 1.78524 A5 1.91142 0.00006 -0.00007 0.00031 0.00024 1.91166 A6 2.11337 -0.00003 0.00007 -0.00027 -0.00020 2.11317 A7 2.25810 -0.00002 0.00000 -0.00004 -0.00003 2.25807 A8 1.96350 0.00002 -0.00005 0.00016 0.00011 1.96362 A9 2.01057 0.00012 -0.00016 0.00076 0.00060 2.01117 A10 2.15073 -0.00006 0.00007 -0.00037 -0.00029 2.15044 A11 2.12187 -0.00006 0.00008 -0.00040 -0.00032 2.12155 A12 1.92746 0.00003 -0.00003 0.00016 0.00013 1.92759 A13 2.21415 0.00001 0.00002 0.00002 0.00004 2.21419 A14 2.14158 -0.00004 0.00001 -0.00018 -0.00017 2.14140 A15 1.96585 0.00005 0.00001 0.00009 0.00010 1.96595 A16 1.87679 -0.00002 0.00000 0.00002 0.00002 1.87680 A17 1.90425 -0.00001 -0.00002 0.00004 0.00003 1.90428 A18 1.91793 0.00001 -0.00001 0.00014 0.00013 1.91806 A19 1.88424 -0.00001 -0.00002 0.00000 -0.00002 1.88422 A20 1.91462 -0.00001 0.00003 -0.00030 -0.00027 1.91435 A21 1.83064 0.00007 0.00005 0.00003 0.00007 1.83071 A22 1.95362 0.00005 0.00009 0.00042 0.00051 1.95413 A23 1.95566 -0.00011 -0.00015 -0.00020 -0.00035 1.95531 A24 1.93588 -0.00009 0.00002 -0.00010 -0.00008 1.93580 A25 1.92348 -0.00001 0.00001 -0.00027 -0.00026 1.92322 A26 1.86587 0.00008 -0.00001 0.00009 0.00009 1.86595 A27 2.09687 0.00007 0.00005 0.00034 0.00039 2.09726 A28 2.12957 -0.00003 -0.00003 -0.00027 -0.00030 2.12927 A29 2.05569 -0.00004 -0.00002 -0.00008 -0.00010 2.05559 A30 2.07297 0.00006 -0.00005 0.00029 0.00023 2.07320 A31 2.13556 -0.00003 0.00005 -0.00016 -0.00011 2.13545 A32 2.07351 -0.00002 0.00000 -0.00010 -0.00010 2.07341 A33 2.06220 -0.00002 0.00000 -0.00010 -0.00010 2.06211 A34 2.08741 0.00007 -0.00004 0.00032 0.00028 2.08770 A35 2.13268 -0.00005 0.00004 -0.00026 -0.00022 2.13247 A36 2.07565 0.00001 0.00007 -0.00017 -0.00011 2.07555 A37 2.06361 -0.00003 -0.00003 -0.00001 -0.00004 2.06357 A38 2.14293 0.00002 -0.00004 0.00018 0.00014 2.14307 A39 2.07056 -0.00001 -0.00017 0.00042 0.00026 2.07081 A40 2.04362 -0.00005 -0.00010 0.00001 -0.00009 2.04354 A41 2.08284 0.00002 -0.00003 0.00021 0.00018 2.08301 A42 2.15609 0.00003 0.00013 -0.00025 -0.00011 2.15598 A43 2.23714 -0.00005 -0.00020 0.00035 0.00015 2.23729 A44 2.03568 0.00002 0.00009 -0.00023 -0.00014 2.03554 A45 2.01036 0.00003 0.00011 -0.00012 -0.00001 2.01035 A46 1.96178 -0.00003 0.00006 -0.00018 -0.00012 1.96166 A47 2.19347 -0.00002 -0.00011 0.00018 0.00007 2.19354 A48 2.12688 0.00005 0.00005 -0.00003 0.00002 2.12690 A49 1.95356 0.00002 0.00001 0.00005 0.00006 1.95362 A50 2.09870 -0.00003 0.00001 -0.00009 -0.00009 2.09861 A51 2.23090 0.00000 -0.00002 0.00006 0.00004 2.23093 A52 1.99532 -0.00004 0.00000 -0.00009 -0.00009 1.99524 A53 2.10069 0.00003 0.00000 0.00008 0.00008 2.10078 A54 2.18714 0.00001 -0.00001 0.00001 -0.00000 2.18714 A55 2.12192 0.00000 0.00000 -0.00003 -0.00002 2.12190 A56 2.08332 -0.00001 -0.00001 0.00001 0.00001 2.08332 A57 2.07794 0.00001 0.00000 0.00001 0.00002 2.07796 A58 2.10631 -0.00000 -0.00000 0.00001 0.00000 2.10631 A59 2.10828 0.00001 -0.00000 0.00008 0.00008 2.10836 A60 2.06859 -0.00001 0.00001 -0.00009 -0.00008 2.06851 A61 2.09070 -0.00002 0.00001 -0.00010 -0.00009 2.09061 A62 2.09813 0.00000 0.00000 -0.00003 -0.00003 2.09811 A63 2.09435 0.00002 -0.00001 0.00013 0.00012 2.09447 A64 2.09425 0.00003 -0.00001 0.00014 0.00013 2.09438 A65 2.09398 -0.00003 -0.00000 -0.00008 -0.00008 2.09390 A66 2.09495 -0.00000 0.00001 -0.00006 -0.00004 2.09491 A67 2.09020 -0.00002 0.00001 -0.00010 -0.00009 2.09011 A68 2.09361 0.00002 -0.00001 0.00014 0.00012 2.09373 A69 2.09937 -0.00000 0.00000 -0.00004 -0.00003 2.09934 A70 2.10697 0.00001 -0.00001 0.00004 0.00003 2.10700 A71 2.08037 0.00001 -0.00000 0.00007 0.00006 2.08043 A72 2.09585 -0.00002 0.00001 -0.00010 -0.00009 2.09576 A73 3.14141 0.00005 0.00069 0.00008 0.00077 3.14218 A74 3.14193 -0.00004 -0.00011 -0.00134 -0.00145 3.14048 D1 -0.00832 0.00007 0.00079 0.00139 0.00218 -0.00615 D2 3.08453 0.00004 0.00064 0.00087 0.00151 3.08605 D3 0.00325 -0.00007 -0.00079 -0.00160 -0.00240 0.00085 D4 3.13761 -0.00002 -0.00023 -0.00038 -0.00061 3.13701 D5 -2.91543 0.00002 -0.00036 0.00201 0.00165 -2.91378 D6 -0.81489 -0.00002 -0.00026 0.00214 0.00188 -0.81301 D7 1.28107 0.00005 -0.00032 0.00242 0.00210 1.28317 D8 0.00075 0.00009 0.00043 0.00183 0.00225 0.00300 D9 3.13619 -0.00000 -0.00009 0.00003 -0.00007 3.13612 D10 -0.00342 -0.00004 -0.00014 -0.00087 -0.00101 -0.00443 D11 3.13796 -0.00003 -0.00018 -0.00028 -0.00045 3.13751 D12 -0.00414 0.00007 0.00040 0.00128 0.00167 -0.00247 D13 -3.12221 0.00005 0.00027 0.00106 0.00133 -3.12088 D14 0.00211 -0.00010 -0.00052 -0.00195 -0.00247 -0.00036 D15 -3.13345 -0.00001 -0.00000 -0.00018 -0.00019 -3.13364 D16 0.00500 -0.00001 -0.00017 -0.00024 -0.00041 0.00459 D17 -3.13639 -0.00003 -0.00013 -0.00081 -0.00094 -3.13733 D18 3.12052 0.00000 -0.00002 -0.00001 -0.00003 3.12049 D19 -0.02087 -0.00002 0.00001 -0.00058 -0.00056 -0.02143 D20 1.78960 0.00001 0.00008 -0.00007 0.00001 1.78961 D21 -0.32603 -0.00001 0.00008 -0.00031 -0.00023 -0.32626 D22 -2.40153 0.00002 0.00005 0.00002 0.00007 -2.40146 D23 -1.32330 -0.00001 -0.00008 -0.00033 -0.00041 -1.32372 D24 2.84426 -0.00003 -0.00008 -0.00057 -0.00065 2.84360 D25 0.76875 0.00000 -0.00011 -0.00025 -0.00036 0.76839 D26 0.01130 -0.00004 -0.00056 -0.00076 -0.00132 0.00998 D27 -3.08368 -0.00002 -0.00041 -0.00027 -0.00069 -3.08437 D28 -0.00897 -0.00001 -0.00006 -0.00048 -0.00054 -0.00951 D29 3.14055 0.00000 0.00019 -0.00001 0.00018 3.14073 D30 1.12975 0.00005 -0.00038 0.00093 0.00054 1.13029 D31 -0.98252 0.00000 -0.00052 0.00045 -0.00007 -0.98259 D32 -3.04536 -0.00004 -0.00053 0.00057 0.00004 -3.04533 D33 -3.06143 0.00005 -0.00038 0.00110 0.00072 -3.06071 D34 1.10948 0.00000 -0.00052 0.00063 0.00011 1.10959 D35 -0.95336 -0.00004 -0.00053 0.00074 0.00021 -0.95314 D36 -0.97384 0.00004 -0.00036 0.00082 0.00046 -0.97338 D37 -3.08611 -0.00001 -0.00050 0.00034 -0.00015 -3.08626 D38 1.13424 -0.00006 -0.00050 0.00046 -0.00005 1.13419 D39 -0.03810 -0.00001 0.00001 0.00021 0.00022 -0.03788 D40 -3.12920 0.00001 0.00004 0.00039 0.00043 -3.12877 D41 1.99995 0.00005 0.00014 0.00045 0.00059 2.00053 D42 -1.09115 0.00007 0.00016 0.00063 0.00079 -1.09036 D43 -2.18577 0.00004 0.00015 0.00013 0.00028 -2.18549 D44 1.00632 0.00005 0.00018 0.00031 0.00048 1.00680 D45 0.12852 -0.00001 -0.00035 0.00108 0.00073 0.12926 D46 -3.01521 -0.00001 -0.00030 0.00093 0.00063 -3.01458 D47 -1.90286 -0.00002 -0.00032 0.00134 0.00102 -1.90184 D48 1.23659 -0.00001 -0.00027 0.00119 0.00092 1.23751 D49 2.27492 0.00004 -0.00034 0.00155 0.00121 2.27613 D50 -0.86881 0.00005 -0.00029 0.00140 0.00111 -0.86770 D51 -3.11170 -0.00000 0.00000 -0.00014 -0.00014 -3.11184 D52 -0.02223 0.00002 -0.00005 0.00046 0.00041 -0.02183 D53 -0.01850 -0.00002 -0.00002 -0.00032 -0.00034 -0.01884 D54 3.07097 0.00000 -0.00008 0.00028 0.00021 3.07117 D55 0.04614 0.00006 -0.00020 0.00139 0.00119 0.04732 D56 -3.13394 0.00001 -0.00003 0.00044 0.00040 -3.13353 D57 -3.04610 0.00007 -0.00018 0.00155 0.00137 -3.04473 D58 0.05701 0.00002 -0.00001 0.00060 0.00059 0.05760 D59 -3.14105 0.00002 -0.00008 0.00064 0.00056 -3.14049 D60 -0.04489 -0.00000 0.00007 -0.00026 -0.00020 -0.04509 D61 0.05079 -0.00000 -0.00003 0.00007 0.00003 0.05082 D62 -3.13624 -0.00002 0.00012 -0.00084 -0.00072 -3.13696 D63 -3.11546 -0.00000 0.00009 -0.00035 -0.00026 -3.11572 D64 0.07277 -0.00001 -0.00003 -0.00012 -0.00015 0.07262 D65 0.07221 0.00002 -0.00007 0.00058 0.00051 0.07272 D66 -3.02275 0.00001 -0.00018 0.00081 0.00063 -3.02212 D67 -0.03400 -0.00001 0.00003 -0.00031 -0.00028 -0.03428 D68 3.05873 -0.00001 0.00015 -0.00056 -0.00041 3.05832 D69 3.07200 -0.00006 0.00018 -0.00126 -0.00108 3.07092 D70 -0.03029 -0.00001 0.00001 -0.00029 -0.00028 -0.03057 D71 0.06483 0.00001 -0.00002 0.00044 0.00042 0.06525 D72 -3.12982 -0.00001 -0.00017 -0.00013 -0.00030 -3.13012 D73 -3.07465 0.00001 -0.00007 0.00059 0.00052 -3.07413 D74 0.01389 -0.00002 -0.00023 0.00002 -0.00020 0.01369 D75 0.00243 0.00007 0.00068 0.00157 0.00225 0.00468 D76 3.13564 0.00005 0.00042 0.00107 0.00149 3.13713 D77 -3.13126 0.00001 0.00006 0.00023 0.00029 -3.13097 D78 0.00195 -0.00001 -0.00020 -0.00027 -0.00046 0.00148 D79 -3.08545 -0.00001 -0.00017 -0.00053 -0.00070 -3.08615 D80 0.05613 -0.00001 -0.00015 -0.00056 -0.00071 0.05541 D81 0.06499 0.00001 0.00010 -0.00000 0.00010 0.06509 D82 -3.07661 0.00001 0.00012 -0.00003 0.00009 -3.07652 D83 -3.13939 -0.00000 -0.00001 -0.00000 -0.00001 -3.13939 D84 0.00691 -0.00000 -0.00000 -0.00004 -0.00004 0.00687 D85 0.00222 -0.00000 -0.00002 0.00003 0.00001 0.00223 D86 -3.13467 -0.00000 -0.00002 -0.00001 -0.00003 -3.13470 D87 3.13955 -0.00000 -0.00000 -0.00001 -0.00001 3.13954 D88 -0.00087 0.00000 -0.00001 0.00003 0.00002 -0.00085 D89 -0.00205 -0.00000 0.00001 -0.00004 -0.00002 -0.00207 D90 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14072 D91 -0.00074 0.00000 0.00001 -0.00001 -0.00001 -0.00075 D92 -3.14082 0.00000 0.00001 -0.00002 -0.00001 -3.14082 D93 3.13625 0.00000 0.00000 0.00002 0.00003 3.13628 D94 -0.00382 0.00000 0.00000 0.00002 0.00003 -0.00380 D95 -0.00092 0.00000 0.00001 0.00001 0.00002 -0.00091 D96 3.14108 0.00000 0.00001 0.00005 0.00005 3.14114 D97 3.13915 0.00000 0.00001 0.00001 0.00002 3.13917 D98 -0.00203 0.00000 0.00001 0.00005 0.00005 -0.00197 D99 0.00109 -0.00000 -0.00002 -0.00002 -0.00003 0.00106 D100 -3.14110 0.00000 -0.00000 0.00003 0.00002 -3.14107 D101 -3.14092 -0.00000 -0.00001 -0.00005 -0.00007 -3.14099 D102 0.00008 -0.00000 -0.00000 -0.00001 -0.00001 0.00007 D103 0.00041 0.00000 0.00000 0.00003 0.00004 0.00045 D104 3.14082 0.00000 0.00001 -0.00000 0.00001 3.14083 D105 -3.14059 -0.00000 -0.00001 -0.00001 -0.00002 -3.14060 D106 -0.00018 -0.00000 0.00000 -0.00005 -0.00005 -0.00022 Item Value Threshold Converged? Maximum Force 0.000162 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.004952 0.000006 NO RMS Displacement 0.000934 0.000004 NO Predicted change in Energy=-1.521273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176446 5.333552 7.730438 2 9 0 -0.347791 7.453763 1.363023 3 9 0 2.902289 10.172710 4.811201 4 8 0 2.667061 5.922023 5.012935 5 1 0 1.718648 5.726702 4.968785 6 7 0 5.255826 6.048700 1.668462 7 7 0 4.961642 8.128938 2.530469 8 7 0 4.755530 7.178537 3.486711 9 7 0 1.852110 7.720652 8.754139 10 7 0 -0.050381 9.151557 15.999872 11 6 0 5.256756 7.398487 1.466182 12 6 0 4.932863 5.950804 2.949296 13 6 0 4.375205 7.545460 4.836770 14 6 0 2.855944 7.324602 5.113691 15 6 0 1.976805 8.111766 4.076943 16 6 0 1.169556 7.416306 3.166412 17 6 0 0.430782 8.140417 2.238044 18 6 0 0.425882 9.538589 2.217443 19 6 0 1.251120 10.226144 3.097808 20 6 0 2.011247 9.506980 3.984125 21 6 0 2.500000 7.839658 6.461597 22 6 0 2.167978 7.117263 7.592045 23 6 0 1.760292 5.492635 9.364035 24 6 0 1.630150 6.843029 9.744971 25 6 0 1.271934 7.317594 11.095425 26 6 0 1.098462 6.425172 12.167036 27 6 0 0.758697 6.891991 13.430170 28 6 0 0.586874 8.270305 13.641921 29 6 0 0.759960 9.172019 12.577238 30 6 0 1.099278 8.695043 11.318983 31 6 0 0.235806 8.756262 14.943254 32 1 0 5.487800 7.854476 0.513126 33 1 0 4.817635 5.041916 3.520606 34 1 0 1.136785 6.334854 3.129754 35 1 0 -0.261619 10.041692 1.538116 36 1 0 2.499379 8.916613 6.585642 37 1 0 1.622137 4.614344 9.978605 38 1 0 1.230811 5.358459 12.027914 39 1 0 0.627474 6.196902 14.251493 40 1 0 0.627702 10.235460 12.741416 41 1 0 1.233233 9.385038 10.494801 42 1 0 4.627832 8.593689 4.974714 43 1 0 4.938857 6.934896 5.545385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.170149 0.000000 3 F 5.697916 5.463114 0.000000 4 O 2.823441 4.975683 4.261968 0.000000 5 H 2.826813 4.500492 4.603567 0.969323 0.000000 6 N 6.836781 5.785155 5.694156 4.231224 4.848448 7 N 6.527723 5.478035 3.690485 4.037104 4.715202 8 N 5.297628 5.534409 3.762160 2.875742 3.677910 9 N 2.617519 7.716177 4.760486 4.230345 4.280485 10 N 9.376538 14.737988 11.616685 11.769756 11.685203 11 C 7.279640 5.605769 4.942569 4.633133 5.251790 12 C 5.553211 5.714932 5.041271 3.064848 3.802596 13 C 4.254455 5.863618 3.012072 2.363120 3.222204 14 C 3.357582 4.934380 2.864501 1.418822 1.966653 15 C 4.594165 3.633466 2.375530 2.479417 2.559406 16 C 5.116837 2.357107 3.647664 2.808034 2.530773 17 C 6.410322 1.357693 4.106056 4.197885 3.865432 18 C 7.151219 2.382247 3.641742 5.090895 4.875614 19 C 6.801098 3.640342 2.380111 4.919152 4.895315 20 C 5.610673 4.080555 1.386076 3.786880 3.917355 21 C 2.827580 5.852715 2.885962 2.409118 2.702513 22 C 1.789092 6.726294 4.196196 2.886086 3.002840 23 C 1.693260 8.503306 6.628390 4.465274 4.401674 24 C 2.575908 8.633787 6.086641 4.931084 4.905707 25 C 4.009701 9.867203 7.092335 6.394582 6.345566 26 C 4.694367 10.948805 8.450215 7.341309 7.258602 27 C 6.076651 12.130785 9.468091 8.685190 8.595024 28 C 6.789469 12.341461 9.325337 9.181558 9.109013 29 C 6.342848 11.399040 8.118022 8.450927 8.407011 30 C 5.033644 10.136860 6.912712 7.064972 7.037022 31 C 8.216188 13.655027 10.572368 10.609201 10.529344 32 H 8.331249 5.910754 5.525624 5.651480 6.211829 33 H 4.978315 6.095392 5.626654 2.761631 3.488535 34 H 4.821804 2.564617 4.546802 2.461412 2.022486 35 H 8.152030 2.595276 4.554181 6.133776 5.857481 36 H 3.775336 6.125524 2.211054 3.386605 3.660505 37 H 2.424618 9.282842 7.696511 5.240206 5.132733 38 H 4.400357 10.982812 8.834693 7.182642 7.085540 39 H 6.757872 12.986280 10.492899 9.465010 9.358440 40 H 7.178942 11.754031 8.250212 9.082629 9.051677 41 H 4.994587 9.466722 5.975742 6.640722 6.644991 42 H 4.922580 6.253044 2.344684 3.314194 4.084482 43 H 3.869066 6.760918 3.894878 2.543712 3.487398 6 7 8 9 10 6 N 0.000000 7 N 2.270901 0.000000 8 N 2.198377 1.363870 0.000000 9 N 8.036637 6.969215 6.039001 0.000000 10 N 15.594002 14.408016 13.548756 7.626769 0.000000 11 C 1.364860 1.324145 2.093357 8.050449 15.571356 12 C 1.324548 2.218222 1.351884 6.805850 14.331611 13 C 3.613027 2.450179 1.449807 4.662883 12.115288 14 C 4.388277 3.428404 2.505360 3.797025 11.414615 15 C 4.561689 3.361715 2.990084 4.695176 12.138653 16 C 4.561996 3.910522 3.608094 5.637482 13.007576 17 C 5.289684 4.540301 4.603024 6.682505 13.807311 18 C 5.984068 4.760065 5.091831 6.933067 13.796086 19 C 5.960850 4.299781 4.660476 6.215526 13.011991 20 C 5.277243 3.566082 3.633202 5.096011 12.196509 21 C 5.811734 4.647271 3.791364 2.385304 9.960132 22 C 6.765019 5.869207 4.853138 1.346964 8.930343 23 C 8.470526 7.993519 6.808571 2.311810 7.791059 24 C 8.888559 8.049933 7.003312 1.342101 6.875848 25 C 10.312571 9.361127 8.369427 2.445543 5.400513 26 C 11.298029 10.520950 9.449325 3.727481 4.841865 27 C 12.620345 11.747266 10.720502 4.873140 3.516194 28 C 13.042177 11.942485 11.031679 5.078716 2.596658 29 C 12.205299 10.939822 10.127992 4.232651 3.517314 30 C 10.835709 9.616460 8.775674 2.845104 4.841574 31 C 14.448239 13.296777 12.416501 6.479974 1.163875 32 H 2.156256 2.102818 3.136131 9.008354 16.498278 33 H 2.153152 3.245121 2.137792 6.584819 14.011382 34 H 4.379927 4.267014 3.732899 5.836595 13.228119 35 H 6.811988 5.650296 6.096431 7.869312 14.490665 36 H 6.324681 4.809116 4.208859 2.559621 9.756239 37 H 9.182568 8.887034 7.651008 3.346843 7.722648 38 H 11.135323 10.573368 9.417456 4.084552 5.639637 39 H 13.408067 12.645163 11.570867 5.834590 3.499472 40 H 12.710579 11.290877 10.584579 4.870504 3.500311 41 H 10.257518 8.883096 8.147917 2.486583 5.657560 42 H 4.219319 2.510329 2.057453 4.769788 11.989621 43 H 3.989530 3.242834 2.081131 4.521230 11.794167 11 12 13 14 15 11 C 0.000000 12 C 2.097694 0.000000 13 C 3.487062 2.533074 0.000000 14 C 4.367343 3.299321 1.560006 0.000000 15 C 4.252402 3.831399 2.578829 1.570782 0.000000 16 C 4.426772 4.044418 3.617038 2.577636 1.401564 17 C 4.943304 5.056582 4.760864 3.849196 2.402615 18 C 5.336832 5.806952 5.141069 4.381232 2.810503 19 C 5.167491 5.644095 4.468776 3.880488 2.440474 20 C 4.617262 4.717318 3.187924 2.598501 1.398722 21 C 5.722631 4.671492 2.498601 1.486212 2.456491 22 C 6.866283 5.528140 3.556226 2.580412 3.658077 23 C 8.844976 7.171052 5.616759 4.756257 5.904241 24 C 9.055338 7.608230 5.667377 4.814897 5.818625 25 C 10.421501 9.034928 6.989490 6.187914 7.098355 26 C 11.521589 9.994717 8.107088 7.324438 8.310577 27 C 12.791641 11.320698 9.346265 8.587748 9.510757 28 C 13.069678 11.772847 9.612884 8.875457 9.666739 29 C 12.117019 10.976638 8.696581 7.969355 8.652159 30 C 10.772343 9.606190 7.353389 6.593150 7.318293 31 C 14.445932 13.182866 10.988252 10.273027 11.023754 32 H 1.081491 3.141153 4.475182 5.326597 5.009399 33 H 3.157041 1.079699 2.862824 3.405409 4.219456 34 H 4.568692 3.819721 3.855753 2.805551 2.181793 35 H 6.119164 6.760875 6.213890 5.466856 3.896255 36 H 6.009718 5.285913 2.908150 2.197334 2.685969 37 H 9.665570 7.884047 6.527579 5.703960 6.869306 38 H 11.485649 9.822289 8.147560 7.369752 8.447197 39 H 13.650576 12.096965 10.222577 9.472972 10.440730 40 H 12.514290 11.522946 9.152230 8.462880 9.022375 41 H 10.082217 9.078318 6.728250 5.986229 6.585061 42 H 3.759501 3.343680 1.087029 2.183915 2.840102 43 H 4.117751 2.776355 1.092074 2.162581 3.509287 16 17 18 19 20 16 C 0.000000 17 C 1.389961 0.000000 18 C 2.440835 1.398332 0.000000 19 C 2.811858 2.400501 1.388810 0.000000 20 C 2.397502 2.722896 2.373931 1.371330 0.000000 21 C 3.578764 4.712804 5.020077 4.309303 3.026006 22 C 4.546702 5.721016 6.146875 5.541113 4.330404 23 C 6.516134 7.717389 8.320107 7.869622 6.717245 24 C 6.619533 7.712046 8.085789 7.468192 6.358397 25 C 7.930288 8.935199 9.190604 8.510110 7.477338 26 C 9.055309 10.098155 10.447015 9.834713 8.791516 27 C 10.285351 11.266312 11.525646 10.868154 9.881034 28 C 10.526401 11.405685 11.495789 10.744526 9.840287 29 C 9.581959 10.395744 10.371660 9.550498 8.690196 30 C 8.252546 9.122388 9.165319 8.363913 7.435797 31 C 11.889549 12.721621 12.751253 11.979399 11.127367 32 H 5.087156 5.350751 5.600352 5.500440 5.183147 33 H 4.367112 5.521789 6.419174 6.306743 5.294097 34 H 1.082570 2.133927 3.406114 3.893100 3.399561 35 H 3.404741 2.141066 1.089612 2.180606 3.381538 36 H 3.963645 4.876800 4.875183 3.929123 2.711955 37 H 7.379823 8.588877 9.269027 8.886806 7.747457 38 H 9.097510 10.208863 10.694239 10.170622 9.084154 39 H 11.165115 12.171232 12.491032 11.875538 10.876134 40 H 9.996096 10.712087 10.548952 9.663742 8.895788 41 H 7.588494 8.388507 8.318056 7.444682 6.558131 42 H 4.076255 5.030909 5.113879 4.194027 2.943107 43 H 4.483179 5.719661 6.182342 5.515645 4.198100 21 22 23 24 25 21 C 0.000000 22 C 1.382030 0.000000 23 C 3.805237 2.438354 0.000000 24 C 3.539838 2.235968 1.409118 0.000000 25 C 4.822143 3.621698 2.562554 1.475554 0.000000 26 C 6.042939 4.749041 3.027286 2.514696 1.405297 27 C 7.245083 6.010035 4.415297 3.787152 2.428083 28 C 7.443290 6.358490 5.233801 4.279225 2.803856 29 C 6.496460 5.572852 4.986302 3.768708 2.428328 30 C 5.127174 4.185878 3.809749 2.487830 1.406113 31 C 8.826395 7.775595 6.641010 5.711988 4.236639 32 H 6.656686 7.853394 9.889954 10.056413 11.403807 33 H 4.674208 5.282458 6.610306 7.221273 8.667675 34 H 3.901790 4.646242 6.321737 6.653025 8.027201 35 H 6.059386 7.148796 9.275077 9.009034 10.055578 36 H 1.084076 2.088141 4.470944 3.877714 4.939800 37 H 4.852076 3.501173 1.080823 2.240912 2.945759 38 H 6.225036 4.862983 2.719302 2.752317 2.170124 39 H 8.178476 6.896989 5.066213 4.661714 3.410578 40 H 6.977213 6.213825 5.931599 4.635966 3.411490 41 H 4.501071 3.800335 4.087448 2.679851 2.153270 42 H 2.703156 3.883444 6.091425 5.899683 7.096025 43 H 2.757908 3.449615 5.173536 5.347195 6.663012 26 27 28 29 30 26 C 0.000000 27 C 1.388837 0.000000 28 C 2.416925 1.405031 0.000000 29 C 2.797859 2.434342 1.405915 0.000000 30 C 2.423119 2.797160 2.416402 1.387749 0.000000 31 C 3.726331 2.457304 1.432784 2.458785 3.726214 32 H 12.534863 13.789156 14.019887 13.024253 11.693255 33 H 9.513485 10.867254 11.435159 10.749188 9.380096 34 H 9.037815 10.322400 10.702992 9.871497 8.522639 35 H 11.309420 12.344336 12.262131 11.120350 9.966488 36 H 6.270710 7.346879 7.339378 6.244200 4.941042 37 H 2.888350 4.224513 5.278041 5.316827 4.326905 38 H 1.083858 2.130947 3.390947 3.881584 3.413602 39 H 2.149162 1.083945 2.161533 3.416431 3.881097 40 H 3.881987 3.416187 2.162039 1.084138 2.149089 41 H 3.402255 3.880317 3.400702 2.146137 1.083196 42 H 8.299904 9.453080 9.568407 8.549460 7.260215 43 H 7.671682 8.924428 9.288540 8.480262 7.153665 31 32 33 34 35 31 C 0.000000 32 H 15.382628 0.000000 33 H 12.855598 4.171876 0.000000 34 H 12.092715 5.299747 3.920856 0.000000 35 H 13.475812 6.236212 7.397760 4.269601 0.000000 36 H 8.660205 6.850857 5.457292 4.523859 5.862289 37 H 6.612499 10.725534 7.218017 7.078311 10.210118 38 H 4.586317 12.527665 9.237954 8.952063 11.584294 39 H 2.679974 14.666732 11.577710 11.134249 13.311756 40 H 2.681362 13.372386 11.382082 10.385468 11.240213 41 H 4.602060 10.958001 8.963819 7.972255 9.104285 42 H 10.894408 4.603449 3.842596 4.549024 6.149280 43 H 10.665646 5.144958 2.774491 4.544345 7.263287 36 37 38 39 40 36 H 0.000000 37 H 5.548988 0.000000 38 H 6.624805 2.215065 0.000000 39 H 8.346623 4.663841 2.451796 0.000000 40 H 6.567807 6.341844 4.965679 4.311645 0.000000 41 H 4.135707 4.814274 4.308571 4.964261 2.477330 42 H 2.688806 7.064582 8.470779 10.382970 8.889214 43 H 3.310647 6.003251 7.632689 9.743149 9.014579 41 42 43 41 H 0.000000 42 H 6.528468 0.000000 43 H 6.650681 1.781571 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100210 0.0578091 0.0546081 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6863069422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.001382 -0.000703 0.000429 Rot= 1.000000 0.000015 0.000003 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2929 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2852 1269. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233795 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000097519 0.000024074 -0.000014752 2 9 -0.000001648 -0.000013105 -0.000022220 3 9 0.000003812 0.000002310 -0.000009451 4 8 -0.000002514 -0.000014319 0.000050690 5 1 0.000021816 0.000019362 0.000012203 6 7 -0.000104369 0.000054470 -0.000048080 7 7 -0.000111788 -0.000120831 -0.000082198 8 7 0.000046990 -0.000026643 0.000081283 9 7 -0.000005137 0.000003383 0.000003382 10 7 0.000030586 -0.000000874 0.000021388 11 6 0.000182398 0.000099416 -0.000101523 12 6 -0.000004578 0.000010354 0.000102278 13 6 -0.000019401 -0.000038480 0.000024551 14 6 -0.000082124 0.000085575 -0.000036828 15 6 0.000052692 -0.000081065 0.000056200 16 6 0.000030928 0.000044449 0.000011835 17 6 -0.000029010 0.000038323 -0.000009272 18 6 0.000002788 -0.000052005 0.000012029 19 6 0.000005531 0.000062245 0.000029568 20 6 0.000006928 -0.000006335 -0.000052750 21 6 0.000016335 -0.000064265 0.000007554 22 6 0.000055421 -0.000024990 0.000003203 23 6 0.000089324 0.000002640 -0.000050865 24 6 -0.000057991 0.000016516 0.000034158 25 6 -0.000005027 0.000018251 -0.000004067 26 6 0.000007157 -0.000008102 -0.000041531 27 6 -0.000006403 0.000027047 0.000031982 28 6 0.000030207 -0.000025419 0.000005285 29 6 -0.000001724 0.000016665 0.000024714 30 6 0.000012206 -0.000045879 -0.000025524 31 6 -0.000058413 0.000007948 -0.000022169 32 1 0.000003402 0.000000214 -0.000020577 33 1 -0.000002900 0.000005498 0.000021396 34 1 -0.000012951 -0.000006268 0.000010889 35 1 -0.000008347 -0.000005076 -0.000008951 36 1 -0.000010757 -0.000003877 0.000004769 37 1 0.000002829 -0.000009877 -0.000002853 38 1 -0.000001305 -0.000000132 -0.000001315 39 1 0.000001120 0.000003157 -0.000002192 40 1 0.000003772 -0.000007105 0.000001612 41 1 0.000001209 0.000003689 -0.000004447 42 1 0.000016947 0.000003075 -0.000003601 43 1 -0.000000492 0.000005986 0.000014197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182398 RMS 0.000041813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123107 RMS 0.000029604 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= -8.32D-07 DEPred=-1.52D-06 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-03 DXNew= 2.2893D-01 2.6186D-02 Trust test= 5.47D-01 RLast= 8.73D-03 DXMaxT set to 1.36D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00804 0.01018 0.01074 0.01083 Eigenvalues --- 0.01186 0.01446 0.01494 0.01593 0.01654 Eigenvalues --- 0.01702 0.01733 0.01761 0.01938 0.01978 Eigenvalues --- 0.02020 0.02021 0.02049 0.02085 0.02093 Eigenvalues --- 0.02100 0.02129 0.02129 0.02153 0.02162 Eigenvalues --- 0.02165 0.02167 0.02233 0.02243 0.02289 Eigenvalues --- 0.02329 0.02405 0.02443 0.02451 0.03356 Eigenvalues --- 0.04418 0.04967 0.05443 0.06753 0.06978 Eigenvalues --- 0.07647 0.08263 0.09408 0.11796 0.12978 Eigenvalues --- 0.15812 0.15911 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16070 Eigenvalues --- 0.16190 0.17386 0.19989 0.21259 0.22036 Eigenvalues --- 0.22393 0.22920 0.23235 0.23501 0.23574 Eigenvalues --- 0.23701 0.23989 0.24470 0.24825 0.24927 Eigenvalues --- 0.24998 0.24999 0.25058 0.25513 0.25776 Eigenvalues --- 0.26130 0.26463 0.27228 0.31959 0.33230 Eigenvalues --- 0.34143 0.34373 0.34801 0.34996 0.35126 Eigenvalues --- 0.35324 0.35382 0.35397 0.35493 0.35555 Eigenvalues --- 0.35648 0.35872 0.35912 0.36312 0.37043 Eigenvalues --- 0.38818 0.39866 0.40576 0.41156 0.41885 Eigenvalues --- 0.42443 0.43109 0.43708 0.44763 0.44908 Eigenvalues --- 0.45496 0.45802 0.46082 0.46167 0.47735 Eigenvalues --- 0.48074 0.48704 0.50340 0.50579 0.51140 Eigenvalues --- 0.52400 0.52703 0.53106 0.54564 0.54937 Eigenvalues --- 0.58914 0.64193 1.25501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.14625464D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72642 0.25253 0.02057 -0.00006 -0.00554 RFO-DIIS coefs: 0.00609 Iteration 1 RMS(Cart)= 0.00160930 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38089 -0.00004 -0.00006 -0.00001 -0.00007 3.38082 R2 3.19980 -0.00005 -0.00002 -0.00011 -0.00013 3.19967 R3 2.56567 0.00002 0.00003 -0.00001 0.00002 2.56569 R4 2.61930 -0.00000 0.00006 -0.00004 0.00002 2.61932 R5 1.83175 -0.00003 0.00005 -0.00013 -0.00008 1.83167 R6 2.68119 -0.00001 -0.00017 0.00028 0.00011 2.68129 R7 2.57921 0.00001 -0.00003 0.00007 0.00004 2.57925 R8 2.50303 0.00012 0.00007 -0.00001 0.00005 2.50309 R9 2.57734 0.00008 0.00003 0.00001 0.00004 2.57738 R10 2.50227 0.00000 0.00002 -0.00003 -0.00001 2.50226 R11 2.55469 -0.00006 -0.00003 -0.00002 -0.00005 2.55464 R12 2.73974 0.00004 0.00003 0.00002 0.00005 2.73978 R13 2.54539 0.00001 0.00003 -0.00001 0.00001 2.54541 R14 2.53620 0.00000 -0.00006 0.00008 0.00002 2.53623 R15 2.19940 0.00001 -0.00001 0.00003 0.00002 2.19942 R16 2.04372 0.00002 0.00003 -0.00002 0.00001 2.04373 R17 2.04034 0.00001 0.00002 -0.00003 -0.00001 2.04032 R18 2.94798 0.00001 0.00001 0.00005 0.00006 2.94804 R19 2.05419 0.00001 0.00000 0.00000 0.00000 2.05419 R20 2.06372 0.00001 0.00003 -0.00006 -0.00002 2.06370 R21 2.96835 -0.00005 0.00005 -0.00027 -0.00022 2.96812 R22 2.80853 -0.00005 -0.00000 -0.00008 -0.00008 2.80845 R23 2.64857 -0.00002 0.00004 -0.00009 -0.00005 2.64852 R24 2.64320 0.00003 -0.00003 0.00009 0.00005 2.64326 R25 2.62665 0.00001 -0.00001 0.00002 0.00002 2.62666 R26 2.04576 0.00001 0.00001 -0.00001 -0.00000 2.04576 R27 2.64246 -0.00003 -0.00007 0.00007 -0.00000 2.64246 R28 2.62447 0.00004 0.00005 0.00001 0.00006 2.62453 R29 2.05907 0.00001 0.00002 -0.00001 0.00000 2.05907 R30 2.59144 0.00002 0.00008 -0.00011 -0.00003 2.59141 R31 2.61166 -0.00004 -0.00000 -0.00008 -0.00008 2.61158 R32 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R33 2.66285 0.00002 0.00006 -0.00003 0.00003 2.66288 R34 2.04246 0.00001 0.00001 -0.00002 -0.00000 2.04246 R35 2.78839 -0.00002 -0.00004 0.00005 0.00000 2.78840 R36 2.65563 -0.00001 -0.00002 0.00002 -0.00000 2.65562 R37 2.65717 -0.00003 -0.00002 -0.00001 -0.00003 2.65714 R38 2.62452 0.00004 0.00000 0.00005 0.00005 2.62457 R39 2.04819 -0.00000 0.00003 -0.00006 -0.00003 2.04816 R40 2.65512 -0.00002 -0.00001 -0.00000 -0.00002 2.65511 R41 2.04836 -0.00000 0.00002 -0.00004 -0.00002 2.04834 R42 2.65679 -0.00000 -0.00002 0.00003 0.00002 2.65681 R43 2.70757 0.00001 0.00004 -0.00006 -0.00002 2.70755 R44 2.62246 0.00003 0.00002 -0.00000 0.00002 2.62249 R45 2.04872 -0.00001 0.00001 -0.00004 -0.00003 2.04870 R46 2.04694 0.00001 0.00001 -0.00001 -0.00000 2.04694 A1 1.55059 -0.00001 -0.00001 0.00000 -0.00001 1.55058 A2 1.90994 -0.00003 -0.00004 -0.00002 -0.00006 1.90989 A3 1.78910 0.00007 0.00013 -0.00008 0.00005 1.78915 A4 1.78524 0.00012 0.00015 -0.00003 0.00012 1.78536 A5 1.91166 -0.00006 -0.00007 -0.00000 -0.00007 1.91159 A6 2.11317 0.00007 0.00007 0.00003 0.00010 2.11327 A7 2.25807 -0.00001 -0.00001 -0.00003 -0.00003 2.25804 A8 1.96362 -0.00002 -0.00004 0.00003 -0.00001 1.96360 A9 2.01117 -0.00012 -0.00017 0.00006 -0.00012 2.01105 A10 2.15044 0.00005 0.00008 -0.00005 0.00004 2.15048 A11 2.12155 0.00007 0.00009 -0.00000 0.00009 2.12164 A12 1.92759 -0.00001 -0.00004 0.00006 0.00002 1.92761 A13 2.21419 0.00003 -0.00001 0.00009 0.00009 2.21428 A14 2.14140 -0.00002 0.00004 -0.00015 -0.00011 2.14129 A15 1.96595 0.00001 -0.00003 0.00009 0.00007 1.96601 A16 1.87680 -0.00001 -0.00000 -0.00006 -0.00006 1.87675 A17 1.90428 0.00001 -0.00002 0.00007 0.00005 1.90433 A18 1.91806 0.00001 -0.00002 0.00010 0.00008 1.91814 A19 1.88422 -0.00001 0.00001 -0.00003 -0.00003 1.88419 A20 1.91435 -0.00000 0.00007 -0.00018 -0.00011 1.91424 A21 1.83071 0.00002 -0.00002 -0.00001 -0.00003 1.83068 A22 1.95413 0.00001 -0.00013 0.00035 0.00022 1.95435 A23 1.95531 -0.00007 0.00006 -0.00061 -0.00056 1.95476 A24 1.93580 -0.00003 0.00004 0.00009 0.00012 1.93593 A25 1.92322 0.00002 0.00007 -0.00007 0.00000 1.92322 A26 1.86595 0.00005 -0.00000 0.00023 0.00023 1.86618 A27 2.09726 -0.00003 -0.00014 0.00027 0.00013 2.09739 A28 2.12927 0.00006 0.00013 -0.00013 0.00000 2.12927 A29 2.05559 -0.00003 0.00002 -0.00014 -0.00012 2.05547 A30 2.07320 0.00003 -0.00007 0.00017 0.00010 2.07331 A31 2.13545 -0.00002 0.00003 -0.00005 -0.00002 2.13543 A32 2.07341 -0.00001 0.00003 -0.00010 -0.00007 2.07334 A33 2.06211 -0.00000 0.00002 -0.00004 -0.00002 2.06208 A34 2.08770 0.00001 -0.00008 0.00017 0.00009 2.08779 A35 2.13247 -0.00001 0.00006 -0.00014 -0.00008 2.13239 A36 2.07555 0.00002 0.00006 0.00000 0.00006 2.07561 A37 2.06357 -0.00002 -0.00001 -0.00010 -0.00011 2.06346 A38 2.14307 0.00001 -0.00005 0.00010 0.00005 2.14312 A39 2.07081 -0.00003 -0.00012 0.00001 -0.00011 2.07071 A40 2.04354 -0.00000 0.00003 -0.00014 -0.00011 2.04342 A41 2.08301 -0.00002 -0.00009 0.00009 0.00000 2.08301 A42 2.15598 0.00002 0.00007 0.00005 0.00012 2.15610 A43 2.23729 -0.00012 -0.00008 -0.00023 -0.00031 2.23698 A44 2.03554 0.00007 0.00006 0.00007 0.00014 2.03567 A45 2.01035 0.00005 0.00002 0.00016 0.00018 2.01053 A46 1.96166 0.00003 0.00005 -0.00003 0.00002 1.96168 A47 2.19354 -0.00008 -0.00005 -0.00012 -0.00017 2.19337 A48 2.12690 0.00006 0.00000 0.00017 0.00017 2.12708 A49 1.95362 0.00002 -0.00001 0.00008 0.00007 1.95369 A50 2.09861 -0.00002 0.00001 -0.00008 -0.00007 2.09855 A51 2.23093 -0.00000 -0.00000 0.00000 -0.00000 2.23093 A52 1.99524 -0.00002 0.00002 -0.00009 -0.00007 1.99517 A53 2.10078 0.00000 -0.00001 0.00006 0.00004 2.10082 A54 2.18714 0.00002 -0.00000 0.00003 0.00003 2.18717 A55 2.12190 0.00000 -0.00000 0.00001 0.00001 2.12191 A56 2.08332 -0.00000 0.00000 -0.00002 -0.00002 2.08331 A57 2.07796 0.00000 0.00000 0.00001 0.00001 2.07797 A58 2.10631 -0.00000 -0.00000 0.00000 -0.00000 2.10630 A59 2.10836 0.00000 -0.00002 0.00004 0.00002 2.10838 A60 2.06851 0.00000 0.00002 -0.00004 -0.00002 2.06849 A61 2.09061 0.00000 0.00002 -0.00004 -0.00001 2.09059 A62 2.09811 0.00000 0.00000 -0.00001 -0.00000 2.09811 A63 2.09447 -0.00000 -0.00003 0.00004 0.00002 2.09449 A64 2.09438 -0.00001 -0.00003 0.00005 0.00002 2.09440 A65 2.09390 0.00001 0.00002 -0.00003 -0.00001 2.09389 A66 2.09491 -0.00000 0.00001 -0.00002 -0.00001 2.09490 A67 2.09011 -0.00000 0.00002 -0.00004 -0.00002 2.09009 A68 2.09373 -0.00000 -0.00003 0.00005 0.00002 2.09375 A69 2.09934 0.00000 0.00001 -0.00001 -0.00000 2.09934 A70 2.10700 0.00000 -0.00001 0.00002 0.00001 2.10701 A71 2.08043 -0.00000 -0.00001 0.00002 0.00001 2.08044 A72 2.09576 -0.00000 0.00002 -0.00004 -0.00002 2.09573 A73 3.14218 -0.00002 -0.00020 0.00002 -0.00018 3.14200 A74 3.14048 0.00006 0.00037 0.00133 0.00170 3.14218 D1 -0.00615 -0.00004 -0.00040 -0.00044 -0.00084 -0.00699 D2 3.08605 -0.00001 -0.00027 0.00005 -0.00021 3.08583 D3 0.00085 0.00004 0.00046 0.00036 0.00081 0.00166 D4 3.13701 0.00001 0.00012 0.00017 0.00029 3.13729 D5 -2.91378 -0.00000 -0.00060 0.00069 0.00009 -2.91370 D6 -0.81301 -0.00002 -0.00064 0.00098 0.00034 -0.81268 D7 1.28317 0.00000 -0.00070 0.00110 0.00040 1.28357 D8 0.00300 -0.00007 -0.00052 -0.00060 -0.00111 0.00189 D9 3.13612 0.00000 0.00000 0.00007 0.00008 3.13620 D10 -0.00443 0.00004 0.00025 0.00034 0.00058 -0.00384 D11 3.13751 0.00002 0.00010 0.00033 0.00042 3.13794 D12 -0.00247 -0.00004 -0.00036 -0.00033 -0.00070 -0.00317 D13 -3.12088 -0.00003 -0.00031 -0.00010 -0.00041 -3.12129 D14 -0.00036 0.00007 0.00056 0.00058 0.00114 0.00078 D15 -3.13364 0.00000 0.00004 -0.00007 -0.00003 -3.13366 D16 0.00459 0.00000 0.00007 -0.00001 0.00006 0.00465 D17 -3.13733 0.00001 0.00021 0.00000 0.00021 -3.13712 D18 3.12049 -0.00001 0.00001 -0.00027 -0.00026 3.12024 D19 -0.02143 0.00000 0.00015 -0.00026 -0.00011 -0.02153 D20 1.78961 -0.00001 0.00005 -0.00042 -0.00037 1.78924 D21 -0.32626 -0.00002 0.00009 -0.00056 -0.00047 -0.32673 D22 -2.40146 -0.00001 0.00002 -0.00036 -0.00033 -2.40180 D23 -1.32372 0.00001 0.00012 -0.00013 -0.00001 -1.32373 D24 2.84360 -0.00000 0.00016 -0.00028 -0.00012 2.84348 D25 0.76839 0.00001 0.00009 -0.00007 0.00002 0.76842 D26 0.00998 0.00003 0.00023 0.00040 0.00063 0.01061 D27 -3.08437 0.00000 0.00010 -0.00006 0.00004 -3.08433 D28 -0.00951 0.00000 0.00013 -0.00013 -0.00001 -0.00952 D29 3.14073 -0.00001 -0.00001 -0.00024 -0.00025 3.14047 D30 1.13029 0.00003 -0.00023 0.00020 -0.00004 1.13025 D31 -0.98259 0.00002 -0.00008 -0.00027 -0.00035 -0.98295 D32 -3.04533 -0.00004 -0.00015 -0.00057 -0.00071 -3.04604 D33 -3.06071 0.00002 -0.00027 0.00026 -0.00001 -3.06072 D34 1.10959 0.00002 -0.00012 -0.00021 -0.00032 1.10927 D35 -0.95314 -0.00004 -0.00018 -0.00051 -0.00069 -0.95383 D36 -0.97338 0.00002 -0.00019 0.00008 -0.00011 -0.97349 D37 -3.08626 0.00001 -0.00004 -0.00039 -0.00043 -3.08669 D38 1.13419 -0.00005 -0.00010 -0.00069 -0.00079 1.13340 D39 -0.03788 -0.00001 -0.00006 0.00039 0.00032 -0.03755 D40 -3.12877 -0.00000 -0.00014 0.00035 0.00021 -3.12856 D41 2.00053 0.00001 -0.00015 0.00066 0.00050 2.00104 D42 -1.09036 0.00001 -0.00023 0.00062 0.00039 -1.08997 D43 -2.18549 0.00004 -0.00005 0.00077 0.00072 -2.18476 D44 1.00680 0.00004 -0.00013 0.00074 0.00061 1.00741 D45 0.12926 -0.00003 -0.00029 -0.00093 -0.00122 0.12803 D46 -3.01458 -0.00002 -0.00027 -0.00071 -0.00098 -3.01556 D47 -1.90184 -0.00001 -0.00034 -0.00051 -0.00085 -1.90269 D48 1.23751 -0.00001 -0.00031 -0.00029 -0.00060 1.23691 D49 2.27613 -0.00002 -0.00042 -0.00072 -0.00114 2.27500 D50 -0.86770 -0.00002 -0.00040 -0.00050 -0.00089 -0.86860 D51 -3.11184 -0.00001 0.00002 -0.00024 -0.00022 -3.11206 D52 -0.02183 0.00000 -0.00008 0.00016 0.00008 -0.02175 D53 -0.01884 -0.00001 0.00010 -0.00021 -0.00011 -0.01895 D54 3.07117 0.00000 -0.00000 0.00019 0.00019 3.07136 D55 0.04732 0.00001 -0.00030 0.00051 0.00021 0.04754 D56 -3.13353 0.00001 -0.00010 0.00057 0.00047 -3.13306 D57 -3.04473 0.00001 -0.00037 0.00047 0.00009 -3.04464 D58 0.05760 0.00001 -0.00017 0.00053 0.00036 0.05796 D59 -3.14049 -0.00001 -0.00017 0.00016 -0.00001 -3.14050 D60 -0.04509 -0.00000 0.00006 -0.00020 -0.00015 -0.04523 D61 0.05082 -0.00001 -0.00007 -0.00023 -0.00030 0.05052 D62 -3.13696 -0.00001 0.00015 -0.00059 -0.00044 -3.13740 D63 -3.11572 0.00001 0.00009 -0.00005 0.00004 -3.11568 D64 0.07262 0.00000 0.00003 -0.00000 0.00003 0.07265 D65 0.07272 0.00001 -0.00014 0.00033 0.00019 0.07291 D66 -3.02212 0.00000 -0.00020 0.00037 0.00017 -3.02195 D67 -0.03428 0.00000 0.00007 -0.00003 0.00004 -0.03423 D68 3.05832 0.00000 0.00014 -0.00008 0.00005 3.05837 D69 3.07092 -0.00001 0.00029 -0.00035 -0.00006 3.07086 D70 -0.03057 -0.00001 0.00008 -0.00041 -0.00033 -0.03089 D71 0.06525 -0.00004 -0.00010 -0.00091 -0.00100 0.06425 D72 -3.13012 -0.00001 0.00005 -0.00037 -0.00033 -3.13045 D73 -3.07413 -0.00005 -0.00012 -0.00112 -0.00124 -3.07537 D74 0.01369 -0.00002 0.00002 -0.00059 -0.00057 0.01312 D75 0.00468 -0.00004 -0.00044 -0.00022 -0.00066 0.00402 D76 3.13713 -0.00002 -0.00030 -0.00010 -0.00040 3.13673 D77 -3.13097 -0.00000 -0.00007 -0.00001 -0.00008 -3.13105 D78 0.00148 0.00001 0.00007 0.00011 0.00018 0.00166 D79 -3.08615 0.00000 0.00016 -0.00023 -0.00008 -3.08623 D80 0.05541 0.00000 0.00016 -0.00031 -0.00015 0.05527 D81 0.06509 -0.00001 0.00001 -0.00036 -0.00035 0.06474 D82 -3.07652 -0.00001 0.00001 -0.00043 -0.00042 -3.07695 D83 -3.13939 -0.00000 -0.00000 -0.00006 -0.00006 -3.13946 D84 0.00687 -0.00000 0.00001 -0.00007 -0.00007 0.00680 D85 0.00223 0.00000 -0.00001 0.00001 0.00001 0.00223 D86 -3.13470 0.00000 0.00000 0.00000 0.00001 -3.13469 D87 3.13954 0.00000 0.00000 0.00006 0.00006 3.13960 D88 -0.00085 0.00000 -0.00000 0.00006 0.00006 -0.00079 D89 -0.00207 0.00000 0.00001 -0.00002 -0.00001 -0.00208 D90 3.14072 -0.00000 0.00000 -0.00001 -0.00001 3.14071 D91 -0.00075 0.00000 0.00000 0.00001 0.00002 -0.00073 D92 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D93 3.13628 0.00000 -0.00001 0.00002 0.00002 3.13629 D94 -0.00380 -0.00000 -0.00001 0.00000 -0.00000 -0.00380 D95 -0.00091 -0.00000 -0.00000 -0.00004 -0.00004 -0.00094 D96 3.14114 -0.00000 -0.00001 -0.00005 -0.00006 3.14108 D97 3.13917 -0.00000 -0.00000 -0.00001 -0.00002 3.13915 D98 -0.00197 -0.00000 -0.00001 -0.00002 -0.00004 -0.00201 D99 0.00106 0.00000 0.00001 0.00003 0.00004 0.00109 D100 -3.14107 0.00000 -0.00001 0.00003 0.00003 -3.14105 D101 -3.14099 0.00000 0.00001 0.00004 0.00006 -3.14093 D102 0.00007 0.00000 0.00000 0.00005 0.00005 0.00012 D103 0.00045 -0.00000 -0.00001 -0.00001 -0.00001 0.00044 D104 3.14083 -0.00000 -0.00000 -0.00001 -0.00001 3.14082 D105 -3.14060 -0.00000 0.00000 -0.00001 -0.00000 -3.14061 D106 -0.00022 0.00000 0.00001 -0.00001 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.005566 0.000006 NO RMS Displacement 0.001609 0.000004 NO Predicted change in Energy=-5.730640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173750 5.334836 7.728791 2 9 0 -0.348808 7.451872 1.364131 3 9 0 2.902546 10.173551 4.808917 4 8 0 2.667847 5.923069 5.014219 5 1 0 1.719542 5.727437 4.970073 6 7 0 5.256842 6.047542 1.669907 7 7 0 4.961701 8.128439 2.529804 8 7 0 4.756153 7.178942 3.487097 9 7 0 1.851861 7.721618 8.753981 10 7 0 -0.047436 9.149790 16.001150 11 6 0 5.257915 7.397165 1.466396 12 6 0 4.934008 5.950786 2.950890 13 6 0 4.375469 7.546971 4.836779 14 6 0 2.856224 7.325861 5.113754 15 6 0 1.976831 8.112054 4.076665 16 6 0 1.169280 7.415962 3.166930 17 6 0 0.430018 8.139301 2.238336 18 6 0 0.424843 9.537457 2.216916 19 6 0 1.250399 10.225773 3.096438 20 6 0 2.011127 9.507224 3.982713 21 6 0 2.500177 7.841137 6.461499 22 6 0 2.167474 7.118613 7.591611 23 6 0 1.758524 5.493347 9.362609 24 6 0 1.629203 6.843613 9.744334 25 6 0 1.271441 7.317656 11.095094 26 6 0 1.097184 6.424734 12.166159 27 6 0 0.757933 6.891103 13.429627 28 6 0 0.587421 8.269442 13.642215 29 6 0 0.761329 9.171660 12.578082 30 6 0 1.100121 8.695117 11.319510 31 6 0 0.236826 8.754926 14.943841 32 1 0 5.488836 7.852295 0.512896 33 1 0 4.819080 5.042473 3.523164 34 1 0 1.136385 6.334483 3.131182 35 1 0 -0.263139 10.039927 1.537603 36 1 0 2.499854 8.918090 6.585591 37 1 0 1.619800 4.614784 9.976662 38 1 0 1.228501 5.357994 12.026390 39 1 0 0.626094 6.195638 14.250516 40 1 0 0.630109 10.235116 12.742911 41 1 0 1.234692 9.385500 10.495753 42 1 0 4.627822 8.595390 4.973783 43 1 0 4.939219 6.937311 5.546075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166173 0.000000 3 F 5.698243 5.463094 0.000000 4 O 2.821180 4.976001 4.261904 0.000000 5 H 2.823290 4.500507 4.603628 0.969279 0.000000 6 N 6.835458 5.786965 5.693860 4.231172 4.848304 7 N 6.527355 5.478873 3.690117 4.037046 4.715009 8 N 5.297311 5.535531 3.761748 2.875820 3.677919 9 N 2.617510 7.715282 4.762293 4.229235 4.279279 10 N 9.376538 14.738252 11.619663 11.768481 11.684151 11 C 7.278933 5.607922 4.942522 4.633406 5.252030 12 C 5.552185 5.716573 5.040916 3.064895 3.802601 13 C 4.254979 5.864054 3.011511 2.363158 3.222176 14 C 3.356839 4.934347 2.864334 1.418879 1.966633 15 C 4.592357 3.633494 2.375481 2.479549 2.559447 16 C 5.113768 2.357109 3.647551 2.808364 2.530855 17 C 6.407084 1.357705 4.106027 4.198224 3.865533 18 C 7.148529 2.382319 3.641717 5.091146 4.875692 19 C 6.799451 3.640450 2.380105 4.919380 4.895470 20 C 5.609668 4.080531 1.386086 3.787011 3.917485 21 C 2.827390 5.852469 2.886707 2.408676 2.702123 22 C 1.789055 6.724897 4.197185 2.884900 3.001412 23 C 1.693192 8.500136 6.629420 4.463186 4.398943 24 C 2.575918 8.631936 6.088368 4.929521 4.903834 25 C 4.009705 9.865843 7.094551 6.393111 6.343933 26 C 4.694370 10.946676 8.452335 7.339544 7.256529 27 C 6.076679 12.129118 9.470505 8.683545 8.593187 28 C 6.789472 12.340838 9.328053 9.180194 9.107664 29 C 6.342852 11.399244 8.120869 8.449862 8.406108 30 C 5.033630 10.136795 6.915368 7.063902 7.036061 31 C 8.216181 13.654649 10.575218 10.607859 10.528067 32 H 8.330458 5.912954 5.525660 5.651707 6.212005 33 H 4.977002 6.097023 5.626208 2.761612 3.488532 34 H 4.818032 2.564533 4.546709 2.461801 2.022398 35 H 8.149056 2.595277 4.554219 6.134008 5.857511 36 H 3.775309 6.126036 2.212445 3.386382 3.660471 37 H 2.424512 9.279018 7.697461 5.237924 5.129706 38 H 4.400385 10.979799 8.836510 7.180638 7.083023 39 H 6.757893 12.984123 10.495228 9.463204 9.356360 40 H 7.178925 11.755056 8.253242 9.081784 9.051135 41 H 4.994576 9.467466 5.978534 6.639999 6.644520 42 H 4.923795 6.253325 2.344003 3.314278 4.084515 43 H 3.870400 6.761409 3.894185 2.543755 3.487390 6 7 8 9 10 6 N 0.000000 7 N 2.270828 0.000000 8 N 2.198394 1.363893 0.000000 9 N 8.036202 6.969719 6.038996 0.000000 10 N 15.593071 14.408740 13.548440 7.626826 0.000000 11 C 1.364881 1.324137 2.093470 8.050799 15.571690 12 C 1.324576 2.218164 1.351857 6.805243 14.330307 13 C 3.613058 2.450287 1.449830 4.663000 12.115044 14 C 4.388298 3.428406 2.505460 3.796922 11.414611 15 C 4.562145 3.361919 2.990471 4.695246 12.139518 16 C 4.563093 3.911012 3.608926 5.636885 13.007835 17 C 5.291200 4.541060 4.604034 6.682045 13.808118 18 C 5.985561 4.760916 5.092759 6.933027 13.797770 19 C 5.961895 4.300424 4.661126 6.216135 13.014365 20 C 5.277607 3.566214 3.633414 5.096936 12.198700 21 C 5.811673 4.647566 3.791437 2.385387 9.960314 22 C 6.764464 5.869356 4.853034 1.346971 8.930390 23 C 8.468946 7.993203 6.807985 2.311782 7.791103 24 C 8.887625 8.050203 7.003091 1.342114 6.875850 25 C 10.311682 9.361602 8.369235 2.445585 5.400512 26 C 11.296741 10.521238 9.448969 3.727520 4.841822 27 C 12.619144 11.747715 10.720192 4.873202 3.516109 28 C 13.041338 11.943194 11.031498 5.078755 2.596658 29 C 12.204837 10.940719 10.127959 4.232686 3.517382 30 C 10.835259 9.617269 8.775651 2.845128 4.841629 31 C 14.447416 13.297566 12.416321 6.480003 1.163884 32 H 2.156299 2.102865 3.136255 9.008892 16.499085 33 H 2.153221 3.245040 2.137700 6.583590 14.009039 34 H 4.381305 4.267666 3.733966 5.835402 13.227375 35 H 6.813724 5.651301 6.097462 7.869173 14.492518 36 H 6.324950 4.809746 4.209060 2.559951 9.756799 37 H 9.180580 8.886493 7.650233 3.346822 7.722720 38 H 11.133721 10.573424 9.416990 4.084600 5.639543 39 H 13.406621 12.645485 11.570457 5.834639 3.499339 40 H 12.710384 11.291959 10.584636 4.870514 3.500447 41 H 10.257447 8.884095 8.148058 2.486598 5.657633 42 H 4.219336 2.510488 2.057432 4.770675 11.990339 43 H 3.989644 3.243020 2.081175 4.520794 11.792811 11 12 13 14 15 11 C 0.000000 12 C 2.097773 0.000000 13 C 3.487210 2.533051 0.000000 14 C 4.367657 3.299394 1.560036 0.000000 15 C 4.253244 3.831885 2.578867 1.570664 0.000000 16 C 4.428217 4.045565 3.617348 2.577600 1.401535 17 C 4.945224 5.057989 4.761234 3.849180 2.402671 18 C 5.338793 5.808227 5.141319 4.381147 2.810535 19 C 5.168969 5.644968 4.468873 3.880429 2.440564 20 C 4.617990 4.717641 3.187810 2.598421 1.398751 21 C 5.723048 4.671331 2.498593 1.486167 2.456566 22 C 6.866343 5.527551 3.556379 2.580136 3.657610 23 C 8.844232 7.169595 5.616842 4.755610 5.903092 24 C 9.055287 7.607217 5.667520 4.814604 5.818270 25 C 10.421618 9.033869 6.989570 6.187732 7.098379 26 C 11.521382 9.993349 8.107181 7.324115 8.310279 27 C 12.791592 11.319351 9.346323 8.587524 9.510748 28 C 13.070002 11.771721 9.612854 8.875385 9.667211 29 C 12.117660 10.975796 8.696516 7.969425 8.652993 30 C 10.772919 9.605407 7.353363 6.593191 7.318974 31 C 14.446327 13.181714 10.988185 10.272978 11.024355 32 H 1.081494 3.141239 4.475351 5.326882 5.010199 33 H 3.157126 1.079693 2.862671 3.405384 4.219842 34 H 4.570319 3.821213 3.856275 2.805578 2.181753 35 H 6.121380 6.762306 6.214183 5.466757 3.896280 36 H 6.010514 5.285929 2.907962 2.197384 2.686626 37 H 9.664478 7.882280 6.527620 5.703205 6.867920 38 H 11.485115 9.820737 8.147731 7.369295 8.446476 39 H 13.650317 12.095438 10.222639 9.472660 10.440516 40 H 12.515204 11.522269 9.152090 8.463059 9.023572 41 H 10.083109 9.077839 6.728199 5.986434 6.586131 42 H 3.759591 3.343617 1.087030 2.184001 2.840104 43 H 4.117865 2.776372 1.092062 2.162577 3.509263 16 17 18 19 20 16 C 0.000000 17 C 1.389969 0.000000 18 C 2.440790 1.398330 0.000000 19 C 2.811865 2.400569 1.388842 0.000000 20 C 2.397413 2.722861 2.373868 1.371314 0.000000 21 C 3.578581 4.712702 5.020059 4.309531 3.026449 22 C 4.545614 5.719975 6.146130 5.540943 4.330595 23 C 6.513839 7.715003 8.318321 7.868859 6.717016 24 C 6.618259 7.710828 8.085129 7.468401 6.359007 25 C 7.929432 8.934498 9.190555 8.510939 7.478457 26 C 9.053941 10.096857 10.446460 9.835203 8.792374 27 C 10.284339 11.265457 11.525581 10.869100 9.882245 28 C 10.526090 11.405708 11.496598 10.746170 9.842003 29 C 9.582206 10.396436 10.373080 9.552586 8.692236 30 C 8.252610 9.122812 9.166393 8.365668 7.437610 31 C 11.889404 12.721878 12.752346 11.981305 11.129260 32 H 5.088501 5.352677 5.602453 5.502038 5.183905 33 H 4.368225 5.523132 6.420318 6.307469 5.294316 34 H 1.082569 2.133892 3.406056 3.893115 3.399495 35 H 3.404662 2.140998 1.089615 2.180666 3.381511 36 H 3.964096 4.877434 4.875922 3.930059 2.713100 37 H 7.377127 8.586005 9.266838 8.885782 7.747034 38 H 9.095535 10.206823 10.692967 10.170535 9.084567 39 H 11.163786 12.169993 12.490628 11.876245 10.877164 40 H 9.996886 10.713476 10.551087 9.666399 8.898208 41 H 7.589137 8.389604 8.319741 7.446890 6.560287 42 H 4.076431 5.031128 5.113985 4.193991 2.942916 43 H 4.483512 5.720035 6.182527 5.515622 4.197889 21 22 23 24 25 21 C 0.000000 22 C 1.381987 0.000000 23 C 3.805078 2.438271 0.000000 24 C 3.539867 2.235974 1.409133 0.000000 25 C 4.822244 3.621725 2.562589 1.475555 0.000000 26 C 6.042991 4.749051 3.027333 2.514705 1.405296 27 C 7.245191 6.010074 4.415375 3.787182 2.428102 28 C 7.443438 6.358521 5.233852 4.279226 2.803855 29 C 6.496651 5.572893 4.986346 3.768704 2.428332 30 C 5.127350 4.185910 3.809762 2.487805 1.406098 31 C 8.826545 7.775616 6.641055 5.711979 4.236629 32 H 6.657182 7.853530 9.889251 10.056523 11.404173 33 H 4.673719 5.281442 6.608284 7.219583 8.665814 34 H 3.901403 4.644720 6.318643 6.651005 8.025507 35 H 6.059318 7.147934 9.273038 9.008208 10.055413 36 H 1.084078 2.088222 4.471047 3.878033 4.940243 37 H 4.851885 3.501081 1.080822 2.240924 2.945804 38 H 6.225044 4.862994 2.719369 2.752345 2.170122 39 H 8.178548 6.897010 5.066285 4.661735 3.410584 40 H 6.977422 6.213853 5.931621 4.635940 3.411477 41 H 4.501302 3.800382 4.087453 2.679825 2.153262 42 H 2.703529 3.884226 6.092401 5.900729 7.097067 43 H 2.757504 3.449588 5.173760 5.346996 6.662497 26 27 28 29 30 26 C 0.000000 27 C 1.388863 0.000000 28 C 2.416929 1.405022 0.000000 29 C 2.797871 2.434355 1.405924 0.000000 30 C 2.423110 2.797169 2.416406 1.387759 0.000000 31 C 3.726329 2.457282 1.432774 2.458778 3.726209 32 H 12.534874 13.789389 14.020588 13.025311 11.694189 33 H 9.511284 10.865006 11.433086 10.747422 9.378458 34 H 9.035513 10.320417 10.701740 9.870874 8.521891 35 H 11.308683 12.344144 12.262940 11.121852 9.967582 36 H 6.271128 7.347366 7.339896 6.244734 4.941554 37 H 2.888416 4.224619 5.278125 5.316905 4.326941 38 H 1.083842 2.130946 3.390929 3.881580 3.413583 39 H 2.149175 1.083933 2.161524 3.416435 3.881094 40 H 3.881985 3.416188 2.162046 1.084124 2.149087 41 H 3.402249 3.880326 3.400701 2.146134 1.083196 42 H 8.301050 9.454202 9.569368 8.550276 7.261052 43 H 7.671342 8.923882 9.287637 8.479162 7.152699 31 32 33 34 35 31 C 0.000000 32 H 15.383449 0.000000 33 H 12.853452 4.171975 0.000000 34 H 12.091595 5.301226 3.922394 0.000000 35 H 13.476958 6.238667 7.399050 4.269482 0.000000 36 H 8.660731 6.851829 5.456893 4.524048 5.863005 37 H 6.612584 10.724447 7.215674 7.074719 10.207612 38 H 4.586294 12.527271 9.235619 8.949119 11.582751 39 H 2.679960 14.666730 11.575276 11.131902 13.311177 40 H 2.681367 13.373792 11.380455 10.385402 11.242549 41 H 4.602048 10.959283 8.962518 7.972156 9.106054 42 H 10.895337 4.603590 3.842407 4.549397 6.149432 43 H 10.664625 5.145110 2.774350 4.544959 7.263511 36 37 38 39 40 36 H 0.000000 37 H 5.549080 0.000000 38 H 6.625172 2.215143 0.000000 39 H 8.347082 4.663945 2.451791 0.000000 40 H 6.568339 6.341904 4.965661 4.311643 0.000000 41 H 4.136239 4.814301 4.308560 4.964258 2.477314 42 H 2.688924 7.065566 8.472035 10.384143 8.889868 43 H 3.309770 6.003563 7.632702 9.742711 9.013234 41 42 43 41 H 0.000000 42 H 6.529147 0.000000 43 H 6.649546 1.781491 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100058 0.0578068 0.0546122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7158234767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= -0.001009 0.000202 -0.000180 Rot= 1.000000 -0.000002 -0.000013 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3432 2718. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2502 1745. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233838 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003883 0.000001263 0.000042095 2 9 0.000004252 0.000000464 -0.000015595 3 9 -0.000003661 0.000000752 0.000000508 4 8 0.000020936 0.000014680 -0.000038080 5 1 -0.000024813 0.000006562 -0.000029664 6 7 0.000018636 0.000042727 -0.000005164 7 7 0.000012842 -0.000060540 -0.000025332 8 7 0.000001571 -0.000016808 0.000037001 9 7 0.000007300 0.000007204 0.000016408 10 7 -0.000024384 -0.000006965 -0.000014711 11 6 -0.000006422 0.000045345 -0.000083461 12 6 -0.000029927 0.000003011 0.000058965 13 6 -0.000018538 -0.000020367 0.000011575 14 6 -0.000026778 0.000023194 0.000007452 15 6 0.000031245 -0.000041980 0.000024591 16 6 0.000011761 0.000003806 0.000010031 17 6 -0.000020040 0.000038098 0.000013163 18 6 0.000000456 -0.000050998 -0.000000418 19 6 -0.000005294 0.000043882 -0.000002458 20 6 0.000023318 -0.000009446 -0.000000577 21 6 -0.000003050 0.000005947 -0.000009015 22 6 -0.000008396 -0.000017938 0.000008178 23 6 0.000008957 -0.000007683 -0.000030950 24 6 -0.000012879 0.000020694 0.000021327 25 6 0.000003631 0.000009786 -0.000010257 26 6 0.000005362 0.000006602 -0.000019348 27 6 -0.000005168 0.000021533 0.000000960 28 6 -0.000019095 -0.000013644 -0.000014345 29 6 -0.000005001 -0.000005373 0.000014097 30 6 0.000010400 -0.000026226 -0.000013726 31 6 0.000050417 0.000014803 0.000036362 32 1 0.000005975 0.000001143 -0.000013515 33 1 -0.000005262 -0.000006538 0.000009570 34 1 -0.000006284 -0.000012177 0.000004021 35 1 -0.000005981 0.000004204 -0.000005704 36 1 0.000002928 0.000003588 0.000009332 37 1 -0.000004149 -0.000008900 0.000002007 38 1 0.000000234 -0.000010272 -0.000004435 39 1 -0.000001497 -0.000001829 0.000003571 40 1 0.000000480 0.000000921 0.000003714 41 1 0.000002766 0.000003274 -0.000005292 42 1 0.000001767 0.000003947 0.000000044 43 1 0.000007502 -0.000009743 0.000007075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083461 RMS 0.000020269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079898 RMS 0.000017378 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= -4.34D-07 DEPred=-5.73D-07 R= 7.57D-01 Trust test= 7.57D-01 RLast= 4.96D-03 DXMaxT set to 1.36D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00781 0.00913 0.01076 0.01088 Eigenvalues --- 0.01154 0.01452 0.01495 0.01587 0.01668 Eigenvalues --- 0.01731 0.01758 0.01776 0.01940 0.01978 Eigenvalues --- 0.02017 0.02020 0.02041 0.02085 0.02089 Eigenvalues --- 0.02093 0.02129 0.02129 0.02147 0.02162 Eigenvalues --- 0.02166 0.02186 0.02241 0.02277 0.02287 Eigenvalues --- 0.02397 0.02411 0.02445 0.02464 0.03457 Eigenvalues --- 0.04422 0.05421 0.05686 0.06685 0.07366 Eigenvalues --- 0.07812 0.08265 0.09399 0.12123 0.12956 Eigenvalues --- 0.15755 0.15856 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16068 Eigenvalues --- 0.16253 0.17745 0.20228 0.21753 0.22029 Eigenvalues --- 0.22328 0.22813 0.23067 0.23570 0.23671 Eigenvalues --- 0.23876 0.24029 0.24465 0.24781 0.24917 Eigenvalues --- 0.24999 0.25007 0.25101 0.25426 0.25776 Eigenvalues --- 0.26088 0.27017 0.29667 0.32345 0.33093 Eigenvalues --- 0.34271 0.34419 0.34996 0.35095 0.35267 Eigenvalues --- 0.35374 0.35387 0.35401 0.35543 0.35635 Eigenvalues --- 0.35862 0.35891 0.36064 0.36667 0.37503 Eigenvalues --- 0.38724 0.39805 0.40614 0.41161 0.41886 Eigenvalues --- 0.42414 0.43059 0.43665 0.44723 0.44911 Eigenvalues --- 0.45447 0.45849 0.46062 0.46163 0.47393 Eigenvalues --- 0.48170 0.49275 0.50304 0.50479 0.51347 Eigenvalues --- 0.52399 0.52969 0.53173 0.54595 0.54949 Eigenvalues --- 0.58770 0.64062 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.11377477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08719 0.08848 -0.14327 -0.02792 0.00059 RFO-DIIS coefs: -0.00203 -0.00306 Iteration 1 RMS(Cart)= 0.00038578 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38082 0.00000 0.00005 -0.00007 -0.00002 3.38080 R2 3.19967 -0.00002 0.00001 -0.00012 -0.00011 3.19956 R3 2.56569 0.00001 -0.00003 0.00006 0.00003 2.56572 R4 2.61932 -0.00000 -0.00004 0.00008 0.00004 2.61936 R5 1.83167 0.00002 -0.00004 0.00003 -0.00001 1.83167 R6 2.68129 -0.00002 0.00014 -0.00012 0.00002 2.68131 R7 2.57925 -0.00000 0.00003 -0.00001 0.00002 2.57927 R8 2.50309 0.00007 -0.00005 0.00013 0.00008 2.50316 R9 2.57738 0.00005 -0.00002 0.00007 0.00006 2.57744 R10 2.50226 0.00000 -0.00002 0.00001 -0.00001 2.50225 R11 2.55464 -0.00003 0.00002 -0.00008 -0.00006 2.55458 R12 2.73978 0.00001 -0.00002 0.00006 0.00004 2.73982 R13 2.54541 0.00001 -0.00002 0.00005 0.00003 2.54543 R14 2.53623 -0.00001 0.00004 -0.00006 -0.00002 2.53621 R15 2.19942 -0.00001 0.00001 -0.00001 0.00000 2.19942 R16 2.04373 0.00001 -0.00002 0.00004 0.00002 2.04375 R17 2.04032 0.00001 -0.00002 0.00003 0.00001 2.04034 R18 2.94804 -0.00001 -0.00000 0.00002 0.00002 2.94806 R19 2.05419 0.00001 -0.00000 0.00001 0.00000 2.05419 R20 2.06370 0.00001 -0.00002 0.00004 0.00001 2.06371 R21 2.96812 -0.00005 -0.00005 -0.00019 -0.00024 2.96789 R22 2.80845 0.00003 0.00001 0.00004 0.00005 2.80850 R23 2.64852 -0.00000 -0.00003 0.00001 -0.00003 2.64849 R24 2.64326 0.00001 0.00005 0.00001 0.00005 2.64331 R25 2.62666 0.00001 0.00001 0.00001 0.00001 2.62667 R26 2.04576 0.00001 -0.00001 0.00003 0.00003 2.04578 R27 2.64246 -0.00003 0.00006 -0.00011 -0.00006 2.64241 R28 2.62453 0.00002 -0.00004 0.00012 0.00007 2.62460 R29 2.05907 0.00001 -0.00001 0.00003 0.00002 2.05909 R30 2.59141 0.00003 -0.00007 0.00010 0.00003 2.59144 R31 2.61158 0.00003 -0.00001 0.00001 -0.00000 2.61157 R32 2.04861 0.00000 -0.00000 0.00001 0.00001 2.04862 R33 2.66288 0.00001 -0.00004 0.00009 0.00005 2.66292 R34 2.04246 0.00001 -0.00001 0.00003 0.00001 2.04247 R35 2.78840 -0.00003 0.00003 -0.00008 -0.00004 2.78835 R36 2.65562 -0.00001 0.00001 -0.00003 -0.00002 2.65560 R37 2.65714 -0.00002 0.00002 -0.00005 -0.00004 2.65710 R38 2.62457 0.00001 -0.00000 0.00004 0.00004 2.62461 R39 2.04816 0.00001 -0.00002 0.00003 0.00001 2.04817 R40 2.65511 -0.00001 0.00001 -0.00003 -0.00002 2.65508 R41 2.04834 0.00000 -0.00001 0.00001 -0.00000 2.04833 R42 2.65681 -0.00001 0.00001 -0.00001 -0.00000 2.65681 R43 2.70755 0.00002 -0.00003 0.00005 0.00002 2.70757 R44 2.62249 0.00002 -0.00002 0.00005 0.00003 2.62252 R45 2.04870 0.00000 -0.00001 0.00000 -0.00001 2.04869 R46 2.04694 0.00001 -0.00001 0.00002 0.00001 2.04696 A1 1.55058 0.00001 -0.00000 0.00002 0.00002 1.55060 A2 1.90989 -0.00002 0.00002 -0.00010 -0.00009 1.90980 A3 1.78915 0.00005 -0.00008 0.00020 0.00012 1.78926 A4 1.78536 0.00006 -0.00009 0.00026 0.00017 1.78553 A5 1.91159 -0.00003 0.00004 -0.00012 -0.00008 1.91151 A6 2.11327 0.00003 -0.00004 0.00015 0.00011 2.11338 A7 2.25804 -0.00001 0.00001 -0.00004 -0.00003 2.25800 A8 1.96360 0.00000 0.00002 -0.00001 0.00002 1.96362 A9 2.01105 -0.00007 0.00011 -0.00030 -0.00019 2.01086 A10 2.15048 0.00003 -0.00005 0.00012 0.00007 2.15054 A11 2.12164 0.00004 -0.00006 0.00018 0.00012 2.12176 A12 1.92761 -0.00001 0.00003 -0.00005 -0.00002 1.92759 A13 2.21428 0.00001 0.00001 0.00006 0.00007 2.21435 A14 2.14129 0.00000 -0.00004 -0.00001 -0.00005 2.14125 A15 1.96601 -0.00001 0.00001 -0.00001 0.00000 1.96601 A16 1.87675 0.00000 0.00001 -0.00004 -0.00003 1.87672 A17 1.90433 0.00000 0.00001 -0.00001 0.00001 1.90433 A18 1.91814 -0.00000 0.00002 0.00001 0.00003 1.91817 A19 1.88419 0.00000 -0.00001 0.00003 0.00002 1.88420 A20 1.91424 -0.00000 -0.00005 0.00002 -0.00003 1.91421 A21 1.83068 -0.00000 -0.00001 -0.00008 -0.00009 1.83059 A22 1.95435 -0.00004 0.00009 -0.00028 -0.00020 1.95416 A23 1.95476 0.00005 -0.00010 0.00016 0.00006 1.95481 A24 1.93593 0.00002 0.00001 0.00008 0.00009 1.93602 A25 1.92322 -0.00002 -0.00003 0.00002 -0.00001 1.92321 A26 1.86618 0.00001 0.00004 0.00010 0.00014 1.86632 A27 2.09739 -0.00003 0.00009 -0.00012 -0.00003 2.09735 A28 2.12927 0.00003 -0.00007 0.00018 0.00011 2.12938 A29 2.05547 0.00000 -0.00002 -0.00004 -0.00007 2.05540 A30 2.07331 0.00000 0.00006 -0.00002 0.00004 2.07334 A31 2.13543 -0.00000 -0.00002 0.00003 0.00000 2.13543 A32 2.07334 -0.00000 -0.00003 0.00000 -0.00003 2.07331 A33 2.06208 0.00000 -0.00002 0.00002 -0.00000 2.06208 A34 2.08779 -0.00001 0.00006 -0.00003 0.00003 2.08782 A35 2.13239 0.00000 -0.00005 0.00003 -0.00002 2.13237 A36 2.07561 0.00001 -0.00005 0.00013 0.00008 2.07569 A37 2.06346 -0.00001 0.00001 -0.00009 -0.00008 2.06338 A38 2.14312 -0.00000 0.00004 -0.00003 0.00001 2.14312 A39 2.07071 -0.00002 0.00010 -0.00024 -0.00013 2.07057 A40 2.04342 0.00000 -0.00000 -0.00004 -0.00005 2.04338 A41 2.08301 -0.00000 0.00005 -0.00010 -0.00004 2.08297 A42 2.15610 -0.00000 -0.00005 0.00015 0.00010 2.15620 A43 2.23698 0.00008 0.00002 0.00009 0.00011 2.23709 A44 2.03567 -0.00003 -0.00002 -0.00002 -0.00004 2.03563 A45 2.01053 -0.00005 0.00000 -0.00007 -0.00007 2.01046 A46 1.96168 -0.00001 -0.00002 0.00000 -0.00002 1.96166 A47 2.19337 0.00005 0.00001 0.00005 0.00006 2.19344 A48 2.12708 -0.00004 0.00001 -0.00005 -0.00004 2.12703 A49 1.95369 0.00000 0.00001 0.00001 0.00003 1.95371 A50 2.09855 -0.00000 -0.00001 -0.00002 -0.00003 2.09852 A51 2.23093 0.00000 -0.00000 0.00000 0.00000 2.23094 A52 1.99517 -0.00000 -0.00001 -0.00003 -0.00004 1.99513 A53 2.10082 -0.00001 0.00001 -0.00001 0.00000 2.10082 A54 2.18717 0.00001 0.00000 0.00004 0.00004 2.18720 A55 2.12191 -0.00000 -0.00000 0.00000 0.00000 2.12191 A56 2.08331 -0.00000 0.00000 -0.00001 -0.00001 2.08329 A57 2.07797 0.00000 -0.00000 0.00001 0.00001 2.07798 A58 2.10630 -0.00000 0.00000 -0.00001 -0.00001 2.10629 A59 2.10838 -0.00000 0.00001 -0.00001 0.00000 2.10838 A60 2.06849 0.00000 -0.00002 0.00002 0.00001 2.06850 A61 2.09059 0.00001 -0.00001 0.00002 0.00001 2.09060 A62 2.09811 -0.00000 -0.00000 0.00000 -0.00000 2.09811 A63 2.09449 -0.00000 0.00002 -0.00003 -0.00001 2.09448 A64 2.09440 -0.00001 0.00002 -0.00003 -0.00001 2.09439 A65 2.09389 0.00001 -0.00001 0.00002 0.00001 2.09389 A66 2.09490 0.00000 -0.00001 0.00001 0.00000 2.09490 A67 2.09009 0.00000 -0.00002 0.00001 -0.00000 2.09009 A68 2.09375 -0.00000 0.00002 -0.00003 -0.00001 2.09374 A69 2.09934 0.00000 -0.00001 0.00001 0.00001 2.09935 A70 2.10701 -0.00000 0.00001 -0.00001 0.00000 2.10701 A71 2.08044 -0.00000 0.00001 -0.00000 0.00000 2.08044 A72 2.09573 0.00000 -0.00001 0.00001 -0.00000 2.09573 A73 3.14200 -0.00000 -0.00008 0.00006 -0.00002 3.14198 A74 3.14218 -0.00005 -0.00008 -0.00155 -0.00163 3.14055 D1 -0.00699 0.00001 0.00016 0.00002 0.00018 -0.00681 D2 3.08583 -0.00000 0.00013 0.00002 0.00016 3.08599 D3 0.00166 -0.00000 -0.00020 0.00009 -0.00011 0.00155 D4 3.13729 -0.00000 -0.00005 -0.00004 -0.00009 3.13720 D5 -2.91370 0.00002 0.00047 0.00055 0.00102 -2.91268 D6 -0.81268 0.00001 0.00052 0.00045 0.00097 -0.81170 D7 1.28357 0.00002 0.00056 0.00049 0.00105 1.28462 D8 0.00189 0.00001 0.00021 -0.00020 0.00001 0.00190 D9 3.13620 -0.00000 0.00001 -0.00001 -0.00001 3.13619 D10 -0.00384 -0.00001 -0.00010 0.00000 -0.00010 -0.00394 D11 3.13794 -0.00000 -0.00002 0.00003 0.00001 3.13795 D12 -0.00317 0.00000 0.00015 -0.00028 -0.00013 -0.00330 D13 -3.12129 0.00000 0.00016 -0.00010 0.00005 -3.12124 D14 0.00078 -0.00001 -0.00023 0.00030 0.00007 0.00085 D15 -3.13366 0.00000 -0.00003 0.00012 0.00009 -3.13357 D16 0.00465 0.00000 -0.00003 0.00018 0.00015 0.00480 D17 -3.13712 -0.00000 -0.00011 0.00015 0.00004 -3.13708 D18 3.12024 0.00000 -0.00004 -0.00001 -0.00005 3.12019 D19 -0.02153 -0.00000 -0.00011 -0.00004 -0.00015 -0.02169 D20 1.78924 -0.00001 -0.00006 -0.00024 -0.00031 1.78893 D21 -0.32673 -0.00000 -0.00011 -0.00022 -0.00033 -0.32706 D22 -2.40180 -0.00000 -0.00006 -0.00022 -0.00028 -2.40208 D23 -1.32373 -0.00000 -0.00006 -0.00003 -0.00009 -1.32382 D24 2.84348 0.00000 -0.00011 -0.00000 -0.00011 2.84337 D25 0.76842 0.00000 -0.00006 -0.00000 -0.00006 0.76835 D26 0.01061 -0.00001 -0.00008 -0.00012 -0.00020 0.01041 D27 -3.08433 -0.00000 -0.00005 -0.00013 -0.00018 -3.08451 D28 -0.00952 0.00000 -0.00008 0.00019 0.00011 -0.00941 D29 3.14047 0.00000 -0.00002 0.00012 0.00010 3.14057 D30 1.13025 -0.00003 0.00016 -0.00015 0.00001 1.13026 D31 -0.98295 0.00002 0.00005 0.00019 0.00025 -0.98270 D32 -3.04604 0.00001 0.00001 0.00001 0.00002 -3.04602 D33 -3.06072 -0.00003 0.00020 -0.00020 0.00000 -3.06072 D34 1.10927 0.00002 0.00009 0.00015 0.00024 1.10950 D35 -0.95383 0.00001 0.00005 -0.00004 0.00001 -0.95381 D36 -0.97349 -0.00003 0.00014 -0.00015 -0.00001 -0.97350 D37 -3.08669 0.00002 0.00003 0.00019 0.00023 -3.08647 D38 1.13340 0.00001 -0.00000 0.00001 0.00000 1.13340 D39 -0.03755 0.00002 -0.00008 0.00042 0.00034 -0.03721 D40 -3.12856 0.00002 -0.00005 0.00019 0.00014 -3.12842 D41 2.00104 0.00000 -0.00003 0.00020 0.00017 2.00121 D42 -1.08997 0.00000 0.00000 -0.00003 -0.00003 -1.09000 D43 -2.18476 -0.00001 -0.00003 0.00033 0.00030 -2.18447 D44 1.00741 -0.00001 0.00000 0.00010 0.00010 1.00751 D45 0.12803 0.00002 0.00008 0.00012 0.00020 0.12823 D46 -3.01556 0.00001 0.00007 -0.00005 0.00002 -3.01553 D47 -1.90269 0.00001 0.00017 0.00010 0.00027 -1.90241 D48 1.23691 0.00001 0.00016 -0.00006 0.00010 1.23701 D49 2.27500 -0.00000 0.00015 -0.00007 0.00008 2.27508 D50 -0.86860 -0.00001 0.00014 -0.00023 -0.00009 -0.86869 D51 -3.11206 -0.00000 -0.00003 -0.00014 -0.00018 -3.11224 D52 -0.02175 -0.00000 0.00004 -0.00007 -0.00003 -0.02178 D53 -0.01895 -0.00000 -0.00007 0.00009 0.00002 -0.01893 D54 3.07136 0.00000 0.00001 0.00016 0.00017 3.07153 D55 0.04754 -0.00000 0.00022 -0.00021 0.00001 0.04755 D56 -3.13306 0.00000 0.00010 0.00021 0.00031 -3.13275 D57 -3.04464 -0.00000 0.00025 -0.00044 -0.00019 -3.04482 D58 0.05796 0.00000 0.00012 -0.00001 0.00011 0.05807 D59 -3.14050 -0.00001 0.00010 -0.00034 -0.00024 -3.14074 D60 -0.04523 -0.00000 -0.00004 -0.00003 -0.00007 -0.04531 D61 0.05052 -0.00001 0.00003 -0.00042 -0.00038 0.05014 D62 -3.13740 -0.00000 -0.00011 -0.00011 -0.00022 -3.13762 D63 -3.11568 0.00001 -0.00005 0.00023 0.00018 -3.11550 D64 0.07265 0.00001 -0.00001 0.00018 0.00017 0.07282 D65 0.07291 -0.00000 0.00010 -0.00009 0.00001 0.07292 D66 -3.02195 -0.00000 0.00014 -0.00014 0.00000 -3.02195 D67 -0.03423 0.00000 -0.00004 0.00016 0.00011 -0.03412 D68 3.05837 0.00000 -0.00009 0.00021 0.00012 3.05849 D69 3.07086 0.00000 -0.00020 0.00032 0.00012 3.07098 D70 -0.03089 -0.00000 -0.00007 -0.00011 -0.00018 -0.03107 D71 0.06425 0.00001 -0.00004 -0.00010 -0.00014 0.06411 D72 -3.13045 0.00000 -0.00007 -0.00009 -0.00017 -3.13061 D73 -3.07537 0.00001 -0.00003 0.00006 0.00003 -3.07534 D74 0.01312 0.00001 -0.00006 0.00007 0.00001 0.01313 D75 0.00402 0.00000 0.00021 -0.00018 0.00003 0.00405 D76 3.13673 0.00000 0.00015 -0.00011 0.00004 3.13677 D77 -3.13105 0.00000 0.00004 -0.00003 0.00001 -3.13104 D78 0.00166 0.00000 -0.00002 0.00004 0.00002 0.00168 D79 -3.08623 -0.00000 -0.00012 -0.00013 -0.00024 -3.08647 D80 0.05527 -0.00000 -0.00012 -0.00011 -0.00023 0.05504 D81 0.06474 -0.00000 -0.00005 -0.00021 -0.00026 0.06449 D82 -3.07695 -0.00000 -0.00005 -0.00019 -0.00024 -3.07719 D83 -3.13946 0.00000 -0.00000 0.00001 0.00001 -3.13945 D84 0.00680 0.00000 -0.00001 -0.00001 -0.00002 0.00679 D85 0.00223 -0.00000 0.00000 -0.00001 -0.00001 0.00223 D86 -3.13469 -0.00000 -0.00000 -0.00003 -0.00003 -3.13472 D87 3.13960 -0.00000 0.00000 -0.00001 -0.00001 3.13959 D88 -0.00079 -0.00000 0.00001 -0.00001 -0.00000 -0.00079 D89 -0.00208 -0.00000 -0.00001 0.00001 0.00000 -0.00208 D90 3.14071 0.00000 -0.00000 0.00001 0.00001 3.14072 D91 -0.00073 -0.00000 -0.00000 -0.00001 -0.00001 -0.00075 D92 -3.14083 0.00000 -0.00000 0.00001 0.00000 -3.14083 D93 3.13629 0.00000 0.00001 0.00000 0.00001 3.13631 D94 -0.00380 0.00000 0.00000 0.00002 0.00003 -0.00377 D95 -0.00094 0.00000 -0.00000 0.00004 0.00004 -0.00090 D96 3.14108 0.00000 0.00000 0.00006 0.00006 3.14114 D97 3.13915 0.00000 0.00000 0.00002 0.00002 3.13918 D98 -0.00201 0.00000 0.00000 0.00004 0.00004 -0.00197 D99 0.00109 -0.00000 0.00000 -0.00005 -0.00005 0.00105 D100 -3.14105 -0.00000 0.00001 -0.00002 -0.00001 -3.14106 D101 -3.14093 -0.00000 -0.00000 -0.00006 -0.00006 -3.14099 D102 0.00012 -0.00000 0.00000 -0.00004 -0.00003 0.00008 D103 0.00044 0.00000 0.00000 0.00002 0.00003 0.00046 D104 3.14082 0.00000 -0.00000 0.00002 0.00001 3.14084 D105 -3.14061 -0.00000 -0.00000 -0.00000 -0.00001 -3.14062 D106 -0.00022 -0.00000 -0.00001 -0.00001 -0.00002 -0.00024 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.002564 0.000006 NO RMS Displacement 0.000386 0.000004 NO Predicted change in Energy=-1.556866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173755 5.334713 7.728932 2 9 0 -0.348864 7.451518 1.364299 3 9 0 2.902527 10.173623 4.808719 4 8 0 2.667792 5.923127 5.013903 5 1 0 1.719502 5.727682 4.968716 6 7 0 5.256941 6.047910 1.669808 7 7 0 4.961694 8.128591 2.529845 8 7 0 4.756265 7.179047 3.487158 9 7 0 1.852082 7.721519 8.754089 10 7 0 -0.048573 9.149894 16.000857 11 6 0 5.257966 7.397543 1.466302 12 6 0 4.934084 5.950978 2.950815 13 6 0 4.375519 7.546878 4.836899 14 6 0 2.856215 7.325901 5.113723 15 6 0 1.976945 8.111995 4.076644 16 6 0 1.169274 7.415843 3.167082 17 6 0 0.429858 8.139075 2.238516 18 6 0 0.424593 9.537200 2.217034 19 6 0 1.250193 10.225722 3.096416 20 6 0 2.011146 9.507184 3.982528 21 6 0 2.500132 7.841014 6.461548 22 6 0 2.167532 7.118474 7.591678 23 6 0 1.758459 5.493262 9.362668 24 6 0 1.629282 6.843557 9.744434 25 6 0 1.271551 7.317647 11.095160 26 6 0 1.096862 6.424738 12.166151 27 6 0 0.757627 6.891180 13.429619 28 6 0 0.587595 8.269558 13.642259 29 6 0 0.761912 9.171756 12.578175 30 6 0 1.100688 8.695139 11.319609 31 6 0 0.237093 8.755121 14.943891 32 1 0 5.488885 7.852757 0.512829 33 1 0 4.819202 5.042623 3.523046 34 1 0 1.136273 6.334348 3.131506 35 1 0 -0.263530 10.039520 1.537737 36 1 0 2.499852 8.917959 6.585744 37 1 0 1.619605 4.614690 9.976691 38 1 0 1.227795 5.357953 12.026340 39 1 0 0.625451 6.195729 14.250463 40 1 0 0.631048 10.235246 12.743041 41 1 0 1.235586 9.385513 10.495890 42 1 0 4.628022 8.595236 4.974098 43 1 0 4.939160 6.937035 5.546136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166102 0.000000 3 F 5.698580 5.463097 0.000000 4 O 2.821646 4.975520 4.261915 0.000000 5 H 2.824812 4.499063 4.603427 0.969276 0.000000 6 N 6.835764 5.786925 5.693640 4.231103 4.847558 7 N 6.527547 5.478956 3.689931 4.036905 4.714262 8 N 5.297506 5.535622 3.761696 2.875761 3.677418 9 N 2.617492 7.715314 4.762583 4.229491 4.280422 10 N 9.376518 14.737825 11.619852 11.768765 11.685279 11 C 7.279297 5.608017 4.942314 4.633398 5.251292 12 C 5.552441 5.716484 5.040810 3.064830 3.802016 13 C 4.255032 5.864115 3.011693 2.363097 3.221999 14 C 3.357067 4.934216 2.864384 1.418888 1.966583 15 C 4.592519 3.633516 2.375489 2.479287 2.558713 16 C 5.113762 2.357126 3.647532 2.807936 2.529530 17 C 6.407050 1.357718 4.106022 4.197802 3.864192 18 C 7.148530 2.382323 3.641705 5.090770 4.874522 19 C 6.799643 3.640525 2.380105 4.919214 4.894703 20 C 5.609946 4.080507 1.386106 3.786870 3.916919 21 C 2.827425 5.852387 2.887011 2.408750 2.702610 22 C 1.789045 6.724836 4.197502 2.885142 3.002493 23 C 1.693134 8.499970 6.629716 4.463567 4.400373 24 C 2.575910 8.631879 6.088660 4.929870 4.905181 25 C 4.009675 9.865766 7.094789 6.393424 6.345232 26 C 4.694334 10.946434 8.452596 7.339898 7.257868 27 C 6.076664 12.128901 9.470741 8.683901 8.594522 28 C 6.789452 12.340763 9.328226 9.180495 9.108935 29 C 6.342820 11.399301 8.120987 8.450100 8.407288 30 C 5.033578 10.136863 6.915507 7.064121 7.037228 31 C 8.216172 13.654598 10.575368 10.608165 10.529342 32 H 8.330833 5.913147 5.525427 5.651699 6.211210 33 H 4.977267 6.096874 5.626168 2.761613 3.488182 34 H 4.817879 2.564512 4.546727 2.461315 2.020777 35 H 8.149016 2.595210 4.554253 6.133601 5.856276 36 H 3.775298 6.126102 2.212839 3.386430 3.660819 37 H 2.424445 9.278780 7.697764 5.238318 5.131135 38 H 4.400352 10.979435 8.836825 7.181037 7.084387 39 H 6.757882 12.983818 10.495487 9.463589 9.357716 40 H 7.178890 11.755217 8.253295 9.081975 9.052237 41 H 4.994518 9.467670 5.978606 6.640145 6.645567 42 H 4.923774 6.253650 2.344353 3.314250 4.084408 43 H 3.870336 6.761335 3.894505 2.543697 3.487427 6 7 8 9 10 6 N 0.000000 7 N 2.270698 0.000000 8 N 2.198388 1.363923 0.000000 9 N 8.036235 6.969692 6.038966 0.000000 10 N 15.593259 14.408817 13.548555 7.626820 0.000000 11 C 1.364890 1.324135 2.093635 8.050891 15.571878 12 C 1.324618 2.218103 1.351827 6.805258 14.330510 13 C 3.613070 2.450407 1.449851 4.662897 12.115122 14 C 4.388314 3.428379 2.505488 3.796980 11.414658 15 C 4.561982 3.361784 2.990402 4.695375 12.139473 16 C 4.563123 3.911078 3.609019 5.636871 13.007531 17 C 5.291231 4.541202 4.604188 6.682048 13.807703 18 C 5.985499 4.761020 5.092885 6.933074 13.797378 19 C 5.961825 4.300488 4.661271 6.216315 13.014176 20 C 5.277351 3.566026 3.633358 5.097224 12.198783 21 C 5.811711 4.647610 3.791481 2.385371 9.960295 22 C 6.764548 5.869399 4.853070 1.346986 8.930401 23 C 8.469186 7.993319 6.808107 2.311767 7.791141 24 C 8.887775 8.050253 7.003147 1.342103 6.875843 25 C 10.311781 9.361593 8.369237 2.445556 5.400529 26 C 11.296968 10.521333 9.449081 3.727489 4.841845 27 C 12.619353 11.747784 10.720284 4.873179 3.516107 28 C 13.041399 11.943130 11.031459 5.078728 2.596668 29 C 12.204760 10.940535 10.127800 4.232646 3.517401 30 C 10.835171 9.617084 8.775481 2.845070 4.841661 31 C 14.447462 13.297479 12.416265 6.479982 1.163885 32 H 2.156357 2.102943 3.136440 9.008991 16.499243 33 H 2.153301 3.244989 2.137652 6.583623 14.009307 34 H 4.381611 4.267922 3.734213 5.835243 13.226917 35 H 6.813662 5.651450 6.097613 7.869224 14.492049 36 H 6.324962 4.809791 4.209091 2.559843 9.756670 37 H 9.180884 8.886652 7.650398 3.346818 7.722789 38 H 11.134084 10.573640 9.417224 4.084582 5.639567 39 H 13.406917 12.645626 11.570621 5.834620 3.499325 40 H 12.710199 11.291672 10.584381 4.870471 3.500462 41 H 10.257223 8.883784 8.147760 2.486527 5.657670 42 H 4.219330 2.510671 2.057432 4.770488 11.990312 43 H 3.989667 3.243197 2.081204 4.520667 11.793024 11 12 13 14 15 11 C 0.000000 12 C 2.097911 0.000000 13 C 3.487398 2.533023 0.000000 14 C 4.367748 3.299413 1.560047 0.000000 15 C 4.253167 3.831730 2.578856 1.570538 0.000000 16 C 4.428362 4.045540 3.617384 2.577454 1.401522 17 C 4.945382 5.057982 4.761358 3.849061 2.402691 18 C 5.338841 5.808178 5.141487 4.381031 2.810544 19 C 5.168956 5.644970 4.469133 3.880437 2.440668 20 C 4.617772 4.717478 3.187947 2.598410 1.398778 21 C 5.723181 4.671360 2.498615 1.486192 2.456607 22 C 6.866506 5.527609 3.556339 2.580227 3.657714 23 C 8.844514 7.169794 5.616843 4.755751 5.903181 24 C 9.055480 7.607343 5.667484 4.814717 5.818388 25 C 10.421747 9.033952 6.989492 6.187796 7.098460 26 C 11.521628 9.993555 8.107202 7.324218 8.310325 27 C 12.791810 11.319545 9.346331 8.587617 9.510797 28 C 13.070069 11.771777 9.612751 8.875418 9.667269 29 C 12.117593 10.975723 8.696306 7.969400 8.653059 30 C 10.772854 9.605314 7.353132 6.593156 7.319045 31 C 14.446370 13.181760 10.988071 10.273007 11.024416 32 H 1.081506 3.141393 4.475571 5.326984 5.010161 33 H 3.157270 1.079701 2.862579 3.405427 4.219708 34 H 4.570738 3.821386 3.856334 2.805452 2.181752 35 H 6.121442 6.762259 6.214379 5.466645 3.896297 36 H 6.010619 5.285941 2.907997 2.197382 2.686743 37 H 9.664816 7.882535 6.527652 5.703361 6.867997 38 H 11.485496 9.821070 8.147860 7.369454 8.446516 39 H 13.650616 12.095712 10.222710 9.472783 10.440555 40 H 12.515022 11.522098 9.151801 8.462987 9.023639 41 H 10.082908 9.077614 6.727848 5.986332 6.586212 42 H 3.759778 3.343568 1.087031 2.184035 2.840274 43 H 4.118100 2.776333 1.092070 2.162605 3.509224 16 17 18 19 20 16 C 0.000000 17 C 1.389976 0.000000 18 C 2.440758 1.398301 0.000000 19 C 2.811932 2.400633 1.388881 0.000000 20 C 2.397376 2.722824 2.373820 1.371329 0.000000 21 C 3.578471 4.712629 5.020040 4.309674 3.026676 22 C 4.545548 5.719920 6.146127 5.541109 4.330861 23 C 6.513735 7.714858 8.318216 7.868953 6.717241 24 C 6.618208 7.710758 8.085093 7.468527 6.359268 25 C 7.929346 8.934390 9.190478 8.511009 7.478677 26 C 9.053772 10.096622 10.446258 9.835197 8.792558 27 C 10.284181 11.265232 11.525380 10.869079 9.882424 28 C 10.525992 11.405579 11.496488 10.746181 9.842185 29 C 9.582163 10.396405 10.373070 9.552645 8.692425 30 C 8.252576 9.122799 9.166408 8.365760 7.437816 31 C 11.889317 12.721761 12.752242 11.981306 11.129435 32 H 5.088712 5.352918 5.602564 5.502035 5.183687 33 H 4.368164 5.523076 6.420240 6.307484 5.294205 34 H 1.082583 2.133891 3.406025 3.893199 3.399490 35 H 3.404610 2.140927 1.089625 2.180713 3.381499 36 H 3.964094 4.877491 4.876042 3.930305 2.713439 37 H 7.376993 8.585810 9.266684 8.885850 7.747244 38 H 9.095317 10.206510 10.692695 10.170508 9.084749 39 H 11.163591 12.169705 12.490364 11.876191 10.877333 40 H 9.996885 10.713517 10.551147 9.666478 8.898389 41 H 7.589166 8.389698 8.319866 7.447039 6.560502 42 H 4.076667 5.031508 5.114442 4.194509 2.943280 43 H 4.483435 5.720057 6.182644 5.515892 4.198071 21 22 23 24 25 21 C 0.000000 22 C 1.381985 0.000000 23 C 3.805065 2.438249 0.000000 24 C 3.539865 2.235989 1.409159 0.000000 25 C 4.822208 3.621717 2.562614 1.475532 0.000000 26 C 6.042972 4.749043 3.027355 2.514676 1.405285 27 C 7.245172 6.010078 4.415420 3.787168 2.428104 28 C 7.443390 6.358515 5.233893 4.279209 2.803862 29 C 6.496570 5.572871 4.986373 3.768678 2.428330 30 C 5.127254 4.185869 3.809764 2.487759 1.406078 31 C 8.826499 7.775618 6.641109 5.711972 4.236645 32 H 6.657330 7.853704 9.889537 10.056717 11.404297 33 H 4.673743 5.281504 6.608511 7.219739 8.665938 34 H 3.901196 4.644511 6.318379 6.650802 8.025270 35 H 6.059304 7.147922 9.272888 9.008151 10.055317 36 H 1.084083 2.088179 4.470964 3.877933 4.940097 37 H 4.851879 3.501063 1.080830 2.240956 2.945860 38 H 6.225058 4.863000 2.719387 2.752328 2.170118 39 H 8.178545 6.897020 5.066331 4.661722 3.410584 40 H 6.977319 6.213822 5.931643 4.635911 3.411472 41 H 4.501164 3.800321 4.087446 2.679781 2.153251 42 H 2.703567 3.884143 6.092305 5.900587 7.096868 43 H 2.757538 3.449505 5.173708 5.346938 6.662424 26 27 28 29 30 26 C 0.000000 27 C 1.388884 0.000000 28 C 2.416942 1.405010 0.000000 29 C 2.797868 2.434338 1.405923 0.000000 30 C 2.423091 2.797159 2.416419 1.387776 0.000000 31 C 3.726356 2.457285 1.432784 2.458786 3.726233 32 H 12.535112 13.789594 14.020638 13.025230 11.694118 33 H 9.511537 10.865254 11.433201 10.747405 9.378413 34 H 9.035183 10.320105 10.701495 9.870693 8.521715 35 H 11.308426 12.343892 12.262815 11.121862 9.967621 36 H 6.271004 7.347231 7.339724 6.244524 4.941335 37 H 2.888472 4.224704 5.278209 5.316974 4.326982 38 H 1.083845 2.130970 3.390943 3.881580 3.413566 39 H 2.149192 1.083932 2.161507 3.416417 3.881083 40 H 3.881979 3.416166 2.162038 1.084120 2.149104 41 H 3.402236 3.880323 3.400718 2.146152 1.083202 42 H 8.300951 9.454078 9.569123 8.549922 7.260687 43 H 7.671396 8.923936 9.287569 8.478972 7.152468 31 32 33 34 35 31 C 0.000000 32 H 15.383469 0.000000 33 H 12.853563 4.172138 0.000000 34 H 12.091365 5.301724 3.922477 0.000000 35 H 13.476842 6.238801 7.398959 4.269408 0.000000 36 H 8.660555 6.851954 5.456898 4.523953 5.863152 37 H 6.612684 10.724789 7.215961 7.074418 10.207395 38 H 4.586321 12.527645 9.235998 8.948732 11.582397 39 H 2.679954 14.667015 11.575607 11.131548 13.310838 40 H 2.681364 13.373590 11.380346 10.385271 11.242660 41 H 4.602075 10.959079 8.962342 7.972053 9.106239 42 H 10.895072 4.603834 3.842286 4.549624 6.149944 43 H 10.664552 5.145379 2.774181 4.544845 7.263653 36 37 38 39 40 36 H 0.000000 37 H 5.549008 0.000000 38 H 6.625094 2.215179 0.000000 39 H 8.346966 4.664028 2.451817 0.000000 40 H 6.568103 6.341970 4.965657 4.311618 0.000000 41 H 4.135967 4.814332 4.308547 4.964253 2.477337 42 H 2.688989 7.065498 8.472052 10.384082 8.889427 43 H 3.309845 6.003545 7.632875 9.742840 9.012961 41 42 43 41 H 0.000000 42 H 6.528656 0.000000 43 H 6.649179 1.781478 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099962 0.0578061 0.0546124 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7015774283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000585 -0.000316 0.000181 Rot= 1.000000 0.000006 0.000001 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2905 2757. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3350 3232. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233849 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004792 0.000000379 -0.000003477 2 9 0.000000625 0.000006224 -0.000002080 3 9 -0.000002648 -0.000013149 -0.000004857 4 8 0.000021097 0.000002491 -0.000001317 5 1 -0.000019400 -0.000002430 -0.000003888 6 7 0.000012578 -0.000001625 -0.000002115 7 7 0.000016464 0.000012445 0.000008572 8 7 -0.000006189 0.000002124 -0.000015357 9 7 -0.000006443 0.000007332 0.000010810 10 7 0.000034275 -0.000002412 -0.000004600 11 6 -0.000029287 -0.000010055 0.000009342 12 6 -0.000000965 0.000000870 0.000007054 13 6 -0.000008593 0.000007385 -0.000000801 14 6 -0.000009798 -0.000015563 -0.000000961 15 6 0.000005170 0.000012782 0.000011336 16 6 -0.000002208 -0.000010134 -0.000001006 17 6 -0.000002527 0.000020743 0.000009907 18 6 -0.000003013 -0.000024071 -0.000005128 19 6 -0.000007461 0.000014675 -0.000015235 20 6 0.000019810 -0.000005204 0.000026997 21 6 0.000009278 0.000008900 -0.000010914 22 6 0.000003107 -0.000015357 0.000007547 23 6 0.000008253 -0.000008083 -0.000003619 24 6 -0.000005036 0.000014724 0.000000572 25 6 0.000004777 0.000001659 -0.000007309 26 6 -0.000005061 0.000006229 0.000001240 27 6 0.000005704 0.000006637 -0.000010711 28 6 0.000027223 -0.000000338 -0.000001610 29 6 0.000005656 -0.000009604 0.000003813 30 6 -0.000001073 -0.000001900 -0.000000935 31 6 -0.000060736 0.000002256 0.000007949 32 1 0.000000744 -0.000000522 -0.000001349 33 1 -0.000002298 -0.000007422 -0.000002967 34 1 -0.000003104 -0.000000378 -0.000012913 35 1 -0.000000666 0.000007516 -0.000001129 36 1 0.000001538 0.000005686 0.000004214 37 1 -0.000001622 -0.000003928 0.000001891 38 1 -0.000000814 -0.000008027 -0.000003037 39 1 0.000000469 -0.000003496 0.000003946 40 1 0.000002157 0.000003605 0.000002880 41 1 0.000001310 0.000000851 -0.000001238 42 1 0.000000054 0.000007470 0.000001187 43 1 0.000003444 -0.000009280 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060736 RMS 0.000010751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053069 RMS 0.000007030 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= -1.06D-07 DEPred=-1.56D-07 R= 6.81D-01 Trust test= 6.81D-01 RLast= 2.87D-03 DXMaxT set to 1.36D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00647 0.00870 0.01076 0.01089 Eigenvalues --- 0.01139 0.01456 0.01494 0.01591 0.01668 Eigenvalues --- 0.01733 0.01760 0.01915 0.01964 0.01980 Eigenvalues --- 0.02019 0.02020 0.02082 0.02085 0.02093 Eigenvalues --- 0.02128 0.02129 0.02142 0.02162 0.02166 Eigenvalues --- 0.02186 0.02238 0.02258 0.02282 0.02363 Eigenvalues --- 0.02395 0.02444 0.02452 0.03265 0.03510 Eigenvalues --- 0.04424 0.05474 0.05792 0.06842 0.07490 Eigenvalues --- 0.07834 0.08264 0.09404 0.11955 0.12956 Eigenvalues --- 0.15693 0.15836 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16064 0.16118 Eigenvalues --- 0.16218 0.17717 0.20039 0.21750 0.22030 Eigenvalues --- 0.22404 0.22917 0.23037 0.23565 0.23700 Eigenvalues --- 0.23867 0.24032 0.24439 0.24775 0.24973 Eigenvalues --- 0.25005 0.25019 0.25117 0.25771 0.25800 Eigenvalues --- 0.26186 0.27078 0.29878 0.32471 0.33141 Eigenvalues --- 0.34334 0.34508 0.34996 0.35054 0.35247 Eigenvalues --- 0.35365 0.35390 0.35414 0.35539 0.35624 Eigenvalues --- 0.35864 0.35892 0.36015 0.36796 0.37488 Eigenvalues --- 0.38697 0.39861 0.40601 0.41152 0.41893 Eigenvalues --- 0.42308 0.43190 0.43772 0.44713 0.44841 Eigenvalues --- 0.45423 0.45863 0.46082 0.46141 0.47447 Eigenvalues --- 0.48159 0.49215 0.50412 0.50583 0.51780 Eigenvalues --- 0.52392 0.53128 0.53285 0.54569 0.55024 Eigenvalues --- 0.58568 0.63631 1.25645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.15387552D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78887 0.43391 -0.07020 -0.11647 -0.02971 RFO-DIIS coefs: -0.00072 -0.00045 -0.00523 Iteration 1 RMS(Cart)= 0.00031599 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38080 -0.00000 0.00005 -0.00007 -0.00001 3.38079 R2 3.19956 0.00000 0.00003 -0.00008 -0.00005 3.19951 R3 2.56572 -0.00000 -0.00004 0.00005 0.00001 2.56573 R4 2.61936 -0.00001 -0.00004 0.00005 0.00001 2.61938 R5 1.83167 0.00002 -0.00004 0.00005 0.00002 1.83168 R6 2.68131 0.00000 0.00015 -0.00013 0.00002 2.68133 R7 2.57927 -0.00000 0.00002 -0.00002 0.00001 2.57928 R8 2.50316 -0.00000 -0.00006 0.00008 0.00002 2.50319 R9 2.57744 -0.00001 -0.00002 0.00003 0.00001 2.57745 R10 2.50225 -0.00000 -0.00002 0.00001 -0.00000 2.50225 R11 2.55458 0.00000 0.00003 -0.00005 -0.00002 2.55457 R12 2.73982 -0.00001 -0.00003 0.00003 0.00000 2.73982 R13 2.54543 0.00000 -0.00002 0.00004 0.00002 2.54545 R14 2.53621 -0.00001 0.00004 -0.00007 -0.00003 2.53618 R15 2.19942 -0.00001 0.00001 -0.00001 -0.00001 2.19942 R16 2.04375 0.00000 -0.00002 0.00003 0.00001 2.04376 R17 2.04034 0.00000 -0.00002 0.00003 0.00001 2.04035 R18 2.94806 -0.00001 -0.00000 0.00000 -0.00000 2.94806 R19 2.05419 0.00001 -0.00000 0.00001 0.00001 2.05420 R20 2.06371 0.00001 -0.00003 0.00004 0.00001 2.06373 R21 2.96789 -0.00001 -0.00005 -0.00006 -0.00011 2.96777 R22 2.80850 -0.00000 -0.00000 0.00002 0.00002 2.80852 R23 2.64849 0.00002 -0.00003 0.00004 0.00001 2.64850 R24 2.64331 -0.00001 0.00003 -0.00001 0.00002 2.64333 R25 2.62667 0.00001 0.00001 0.00000 0.00001 2.62669 R26 2.04578 0.00000 -0.00001 0.00002 0.00001 2.04580 R27 2.64241 -0.00002 0.00007 -0.00011 -0.00005 2.64236 R28 2.62460 0.00000 -0.00005 0.00009 0.00004 2.62464 R29 2.05909 0.00000 -0.00002 0.00003 0.00002 2.05911 R30 2.59144 0.00002 -0.00008 0.00012 0.00003 2.59147 R31 2.61157 0.00000 -0.00002 0.00001 -0.00001 2.61156 R32 2.04862 0.00001 -0.00000 0.00001 0.00001 2.04863 R33 2.66292 0.00001 -0.00005 0.00009 0.00004 2.66297 R34 2.04247 0.00000 -0.00001 0.00002 0.00001 2.04249 R35 2.78835 -0.00001 0.00004 -0.00007 -0.00004 2.78832 R36 2.65560 -0.00000 0.00001 -0.00003 -0.00001 2.65559 R37 2.65710 -0.00000 0.00002 -0.00003 -0.00001 2.65709 R38 2.62461 -0.00000 -0.00000 0.00001 0.00001 2.62462 R39 2.04817 0.00001 -0.00002 0.00004 0.00001 2.04818 R40 2.65508 -0.00000 0.00001 -0.00002 -0.00001 2.65507 R41 2.04833 0.00000 -0.00001 0.00002 0.00001 2.04834 R42 2.65681 -0.00000 0.00001 -0.00002 -0.00001 2.65680 R43 2.70757 0.00001 -0.00003 0.00005 0.00002 2.70759 R44 2.62252 0.00000 -0.00002 0.00003 0.00001 2.62253 R45 2.04869 0.00000 -0.00001 0.00001 0.00000 2.04869 R46 2.04696 0.00000 -0.00001 0.00002 0.00001 2.04696 A1 1.55060 -0.00000 -0.00001 0.00000 -0.00001 1.55060 A2 1.90980 -0.00000 0.00001 -0.00005 -0.00004 1.90977 A3 1.78926 -0.00000 -0.00008 0.00011 0.00003 1.78929 A4 1.78553 -0.00001 -0.00009 0.00012 0.00002 1.78556 A5 1.91151 0.00001 0.00003 -0.00003 0.00000 1.91152 A6 2.11338 -0.00000 -0.00005 0.00008 0.00003 2.11340 A7 2.25800 -0.00001 0.00002 -0.00005 -0.00003 2.25797 A8 1.96362 -0.00001 0.00002 -0.00003 -0.00001 1.96361 A9 2.01086 0.00001 0.00011 -0.00015 -0.00003 2.01083 A10 2.15054 -0.00001 -0.00005 0.00006 0.00000 2.15055 A11 2.12176 -0.00000 -0.00006 0.00009 0.00003 2.12178 A12 1.92759 -0.00000 0.00003 -0.00005 -0.00002 1.92758 A13 2.21435 -0.00000 0.00001 0.00001 0.00001 2.21436 A14 2.14125 0.00001 -0.00004 0.00004 0.00001 2.14125 A15 1.96601 -0.00001 0.00002 -0.00005 -0.00003 1.96599 A16 1.87672 0.00000 0.00001 -0.00000 0.00001 1.87673 A17 1.90433 -0.00000 0.00003 -0.00005 -0.00002 1.90431 A18 1.91817 -0.00000 0.00002 -0.00001 0.00001 1.91818 A19 1.88420 0.00000 -0.00002 0.00004 0.00002 1.88423 A20 1.91421 0.00000 -0.00005 0.00006 0.00001 1.91422 A21 1.83059 0.00000 0.00001 -0.00002 -0.00002 1.83058 A22 1.95416 0.00000 0.00015 -0.00017 -0.00002 1.95413 A23 1.95481 0.00001 -0.00017 0.00023 0.00005 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0.00001 2.06851 A61 2.09060 0.00000 -0.00001 0.00002 0.00001 2.09061 A62 2.09811 -0.00000 -0.00000 -0.00000 -0.00000 2.09810 A63 2.09448 -0.00000 0.00002 -0.00002 -0.00001 2.09447 A64 2.09439 -0.00000 0.00002 -0.00003 -0.00001 2.09439 A65 2.09389 0.00000 -0.00001 0.00002 0.00001 2.09390 A66 2.09490 0.00000 -0.00000 0.00000 -0.00000 2.09490 A67 2.09009 0.00000 -0.00001 0.00001 0.00000 2.09009 A68 2.09374 -0.00000 0.00002 -0.00003 -0.00001 2.09374 A69 2.09935 0.00000 -0.00001 0.00001 0.00001 2.09936 A70 2.10701 -0.00000 0.00001 -0.00001 -0.00000 2.10701 A71 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 A72 2.09573 0.00000 -0.00001 0.00001 0.00000 2.09573 A73 3.14198 0.00000 -0.00005 0.00005 -0.00000 3.14197 A74 3.14055 0.00005 0.00053 0.00097 0.00150 3.14206 D1 -0.00681 -0.00000 -0.00009 0.00008 -0.00001 -0.00682 D2 3.08599 -0.00000 0.00000 0.00003 0.00003 3.08602 D3 0.00155 0.00000 0.00004 0.00000 0.00004 0.00159 D4 3.13720 0.00000 0.00004 -0.00005 -0.00002 3.13718 D5 -2.91268 0.00000 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-0.00003 -0.00003 2.00118 D42 -1.09000 0.00000 0.00006 -0.00006 -0.00000 -1.09000 D43 -2.18447 -0.00001 -0.00000 -0.00008 -0.00008 -2.18455 D44 1.00751 -0.00001 0.00006 -0.00011 -0.00005 1.00746 D45 0.12823 -0.00000 -0.00012 0.00016 0.00004 0.12827 D46 -3.01553 -0.00000 -0.00005 0.00003 -0.00003 -3.01556 D47 -1.90241 -0.00000 -0.00001 0.00008 0.00006 -1.90235 D48 1.23701 -0.00000 0.00005 -0.00006 -0.00000 1.23700 D49 2.27508 0.00001 -0.00003 0.00009 0.00007 2.27515 D50 -0.86869 0.00001 0.00004 -0.00004 0.00000 -0.86868 D51 -3.11224 0.00000 -0.00001 -0.00003 -0.00004 -3.11229 D52 -0.02178 -0.00000 0.00003 -0.00008 -0.00004 -0.02182 D53 -0.01893 -0.00000 -0.00008 0.00000 -0.00008 -0.01901 D54 3.07153 -0.00000 -0.00003 -0.00005 -0.00008 3.07146 D55 0.04755 0.00000 0.00020 -0.00014 0.00007 0.04761 D56 -3.13275 -0.00000 0.00008 -0.00004 0.00004 -3.13271 D57 -3.04482 0.00000 0.00026 -0.00017 0.00010 -3.04472 D58 0.05807 -0.00000 0.00014 -0.00007 0.00007 0.05813 D59 -3.14074 -0.00000 0.00014 -0.00026 -0.00012 -3.14085 D60 -0.04531 0.00000 -0.00004 0.00009 0.00005 -0.04526 D61 0.05014 0.00000 0.00010 -0.00022 -0.00012 0.05002 D62 -3.13762 0.00000 -0.00009 0.00014 0.00005 -3.13757 D63 -3.11550 0.00000 -0.00008 0.00025 0.00016 -3.11534 D64 0.07282 0.00000 -0.00003 0.00014 0.00010 0.07292 D65 0.07292 -0.00000 0.00011 -0.00011 -0.00000 0.07291 D66 -3.02195 -0.00000 0.00015 -0.00022 -0.00007 -3.02202 D67 -0.03412 -0.00000 -0.00005 0.00004 -0.00001 -0.03413 D68 3.05849 0.00000 -0.00010 0.00016 0.00006 3.05855 D69 3.07098 -0.00000 -0.00020 0.00014 -0.00005 3.07093 D70 -0.03107 0.00000 -0.00007 0.00005 -0.00002 -0.03110 D71 0.06411 0.00000 -0.00016 0.00011 -0.00005 0.06405 D72 -3.13061 0.00000 -0.00007 0.00006 -0.00001 -3.13062 D73 -3.07534 0.00000 -0.00023 0.00024 0.00001 -3.07533 D74 0.01313 0.00000 -0.00013 0.00019 0.00006 0.01318 D75 0.00405 -0.00000 0.00002 -0.00008 -0.00007 0.00399 D76 3.13677 -0.00000 0.00002 -0.00007 -0.00004 3.13673 D77 -3.13104 -0.00000 0.00002 -0.00003 -0.00000 -3.13105 D78 0.00168 0.00000 0.00002 -0.00001 0.00002 0.00170 D79 -3.08647 -0.00000 -0.00005 -0.00017 -0.00022 -3.08669 D80 0.05504 -0.00000 -0.00007 -0.00012 -0.00019 0.05485 D81 0.06449 -0.00000 -0.00005 -0.00019 -0.00024 0.06425 D82 -3.07719 -0.00000 -0.00007 -0.00014 -0.00021 -3.07740 D83 -3.13945 0.00000 -0.00001 0.00002 0.00001 -3.13944 D84 0.00679 -0.00000 -0.00001 0.00000 -0.00001 0.00677 D85 0.00223 -0.00000 0.00001 -0.00003 -0.00002 0.00221 D86 -3.13472 -0.00000 0.00001 -0.00005 -0.00004 -3.13477 D87 3.13959 -0.00000 0.00001 -0.00002 -0.00001 3.13958 D88 -0.00079 -0.00000 0.00001 -0.00002 -0.00001 -0.00080 D89 -0.00208 0.00000 -0.00001 0.00003 0.00002 -0.00206 D90 3.14072 0.00000 -0.00001 0.00002 0.00002 3.14074 D91 -0.00075 0.00000 0.00000 0.00002 0.00003 -0.00072 D92 -3.14083 -0.00000 -0.00000 -0.00000 -0.00001 -3.14083 D93 3.13631 0.00000 0.00001 0.00004 0.00005 3.13635 D94 -0.00377 0.00000 -0.00000 0.00002 0.00001 -0.00376 D95 -0.00090 -0.00000 -0.00002 -0.00002 -0.00003 -0.00094 D96 3.14114 -0.00000 -0.00002 -0.00005 -0.00008 3.14106 D97 3.13918 -0.00000 -0.00001 0.00001 -0.00000 3.13918 D98 -0.00197 -0.00000 -0.00001 -0.00003 -0.00004 -0.00201 D99 0.00105 0.00000 0.00002 0.00002 0.00003 0.00108 D100 -3.14106 0.00000 0.00001 -0.00001 0.00000 -3.14106 D101 -3.14099 0.00000 0.00002 0.00005 0.00008 -3.14092 D102 0.00008 0.00000 0.00002 0.00003 0.00005 0.00013 D103 0.00046 -0.00000 -0.00000 -0.00002 -0.00003 0.00043 D104 3.14084 -0.00000 -0.00001 -0.00002 -0.00002 3.14081 D105 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14061 D106 -0.00024 0.00000 -0.00000 0.00001 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001848 0.000006 NO RMS Displacement 0.000316 0.000004 NO Predicted change in Energy=-5.761227D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173766 5.334512 7.729102 2 9 0 -0.348550 7.451462 1.364053 3 9 0 2.902548 10.173363 4.808865 4 8 0 2.667820 5.922926 5.013818 5 1 0 1.719539 5.727512 4.968119 6 7 0 5.256890 6.048415 1.669634 7 7 0 4.961502 8.128910 2.530016 8 7 0 4.756248 7.179193 3.487206 9 7 0 1.852115 7.721386 8.754141 10 7 0 -0.047595 9.150284 16.001018 11 6 0 5.257550 7.398074 1.466267 12 6 0 4.934171 5.951233 2.950669 13 6 0 4.375501 7.546736 4.837025 14 6 0 2.856187 7.325708 5.113751 15 6 0 1.976985 8.111781 4.076690 16 6 0 1.169396 7.415681 3.167006 17 6 0 0.429985 8.138977 2.238478 18 6 0 0.424676 9.537080 2.217096 19 6 0 1.250223 10.225618 3.096545 20 6 0 2.011153 9.506986 3.982628 21 6 0 2.500096 7.840776 6.461603 22 6 0 2.167552 7.118259 7.591760 23 6 0 1.758504 5.493153 9.362811 24 6 0 1.629287 6.843486 9.744514 25 6 0 1.271521 7.317655 11.095183 26 6 0 1.096547 6.424784 12.166151 27 6 0 0.757270 6.891305 13.429583 28 6 0 0.587451 8.269706 13.642199 29 6 0 0.762064 9.171862 12.578133 30 6 0 1.100881 8.695173 11.319598 31 6 0 0.236813 8.755341 14.943779 32 1 0 5.488313 7.853453 0.512830 33 1 0 4.819483 5.042772 3.522782 34 1 0 1.136420 6.334183 3.131268 35 1 0 -0.263414 10.039407 1.537758 36 1 0 2.499819 8.917724 6.585828 37 1 0 1.619640 4.614604 9.976876 38 1 0 1.227270 5.357965 12.026349 39 1 0 0.624866 6.195880 14.250418 40 1 0 0.631367 10.235378 12.742982 41 1 0 1.235985 9.385519 10.495884 42 1 0 4.628018 8.595067 4.974460 43 1 0 4.939140 6.936713 5.546120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166409 0.000000 3 F 5.698543 5.463068 0.000000 4 O 2.821895 4.975510 4.261844 0.000000 5 H 2.825561 4.498699 4.603310 0.969284 0.000000 6 N 6.836115 5.786439 5.693231 4.231146 4.847250 7 N 6.527682 5.478600 3.689476 4.036907 4.713956 8 N 5.297712 5.535420 3.761388 2.875811 3.677239 9 N 2.617505 7.715517 4.762437 4.229640 4.281013 10 N 9.376521 14.738294 11.619567 11.768937 11.686016 11 C 7.279499 5.607286 4.941783 4.633344 5.250835 12 C 5.552801 5.716221 5.040512 3.064919 3.801844 13 C 4.255078 5.864066 3.011569 2.363089 3.221940 14 C 3.357175 4.934206 2.864305 1.418896 1.966572 15 C 4.592610 3.633529 2.375472 2.479224 2.558450 16 C 5.113976 2.357134 3.647510 2.807901 2.529146 17 C 6.407242 1.357723 4.105994 4.197773 3.863814 18 C 7.148644 2.382302 3.641699 5.090723 4.874178 19 C 6.799738 3.640542 2.380115 4.919215 4.894488 20 C 5.609996 4.080479 1.386114 3.786826 3.916715 21 C 2.827438 5.852467 2.886949 2.408809 2.702896 22 C 1.789038 6.725037 4.197425 2.885286 3.003062 23 C 1.693108 8.500281 6.629602 4.463777 4.401108 24 C 2.575916 8.632126 6.088506 4.930058 4.905863 25 C 4.009663 9.865974 7.094584 6.393585 6.345879 26 C 4.694304 10.946584 8.452404 7.340070 7.258509 27 C 6.076640 12.129041 9.470529 8.684070 8.595158 28 C 6.789438 12.340927 9.327988 9.180646 9.109557 29 C 6.342811 11.399510 8.120726 8.450228 8.407890 30 C 5.033566 10.137088 6.915251 7.064242 7.037828 31 C 8.216168 13.654733 10.575132 10.608322 10.529958 32 H 8.331019 5.912287 5.524859 5.651637 6.210707 33 H 4.977757 6.096759 5.625976 2.761795 3.488198 34 H 4.818248 2.564469 4.546740 2.461364 2.020421 35 H 8.149149 2.595165 4.554273 6.133559 5.855930 36 H 3.775287 6.126178 2.212785 3.386481 3.661047 37 H 2.424420 9.279131 7.697662 5.238543 5.131880 38 H 4.400310 10.979549 8.836667 7.181222 7.085019 39 H 6.757855 12.983930 10.495291 9.463770 9.358351 40 H 7.178891 11.755444 8.253019 9.082091 9.052815 41 H 4.994514 9.467928 5.978321 6.640237 6.646128 42 H 4.923681 6.253727 2.344288 3.314252 4.084381 43 H 3.870369 6.761237 3.894503 2.543620 3.487418 6 7 8 9 10 6 N 0.000000 7 N 2.270675 0.000000 8 N 2.198378 1.363929 0.000000 9 N 8.036266 6.969512 6.038922 0.000000 10 N 15.593194 14.408406 13.548343 7.626786 0.000000 11 C 1.364894 1.324132 2.093658 8.050753 15.571569 12 C 1.324629 2.218101 1.351819 6.805351 14.330510 13 C 3.613056 2.450432 1.449852 4.662808 12.114862 14 C 4.388256 3.428290 2.505464 3.796994 11.414622 15 C 4.561707 3.361523 2.990237 4.695375 12.139481 16 C 4.562799 3.910821 3.608873 5.636989 13.007759 17 C 5.290845 4.540897 4.604027 6.682118 13.807908 18 C 5.985047 4.760636 5.092674 6.933058 13.797433 19 C 5.961416 4.300086 4.661066 6.216256 13.014073 20 C 5.276974 3.565633 3.633127 5.097156 12.198663 21 C 5.811663 4.647464 3.791432 2.385344 9.960220 22 C 6.764624 5.869312 4.853084 1.346995 8.930377 23 C 8.469474 7.993341 6.808226 2.311767 7.791174 24 C 8.887931 8.050153 7.003178 1.342088 6.875834 25 C 10.311891 9.361420 8.369219 2.445519 5.400538 26 C 11.297210 10.521265 9.449160 3.727448 4.841861 27 C 12.619566 11.747672 10.720335 4.873138 3.516116 28 C 13.041476 11.942895 11.031409 5.078694 2.596676 29 C 12.204701 10.940187 10.127645 4.232611 3.517408 30 C 10.835106 9.616746 8.775322 2.845027 4.841675 31 C 14.447545 13.297241 12.416224 6.479960 1.163882 32 H 2.156366 2.102961 3.136471 9.008806 16.498848 33 H 2.153323 3.244996 2.137653 6.583872 14.009513 34 H 4.381359 4.267763 3.734152 5.835517 13.227350 35 H 6.813161 5.651046 6.097391 7.869235 14.492170 36 H 6.324818 4.809545 4.208969 2.559752 9.756496 37 H 9.181267 8.886738 7.650572 3.346823 7.722846 38 H 11.134455 10.573692 9.417405 4.084548 5.639589 39 H 13.407219 12.645586 11.570738 5.834583 3.499329 40 H 12.710041 11.291234 10.584154 4.870444 3.500459 41 H 10.257028 8.883333 8.147497 2.486487 5.657686 42 H 4.219335 2.510741 2.057442 4.770215 11.989771 43 H 3.989634 3.243257 2.081196 4.520712 11.792892 11 12 13 14 15 11 C 0.000000 12 C 2.097945 0.000000 13 C 3.487423 2.532999 0.000000 14 C 4.367599 3.299413 1.560047 0.000000 15 C 4.252739 3.831559 2.578811 1.570478 0.000000 16 C 4.427846 4.045360 3.617354 2.577436 1.401528 17 C 4.944758 5.057780 4.761333 3.849033 2.402701 18 C 5.338142 5.807924 5.141451 4.380984 2.810557 19 C 5.168315 5.644743 4.469121 3.880428 2.440732 20 C 4.617215 4.717240 3.187901 2.598364 1.398789 21 C 5.723016 4.671376 2.498571 1.486203 2.456603 22 C 6.866443 5.527735 3.556289 2.580267 3.657747 23 C 8.844628 7.170095 5.616815 4.755804 5.903221 24 C 9.055453 7.607542 5.667425 4.814747 5.818393 25 C 10.421656 9.034114 6.989400 6.187791 7.098419 26 C 11.521664 9.993833 8.107182 7.324229 8.310265 27 C 12.791804 11.319800 9.346296 8.587620 9.510724 28 C 13.069922 11.771920 9.612653 8.875399 9.667197 29 C 12.117313 10.975745 8.696132 7.969356 8.652995 30 C 10.772580 9.605326 7.352944 6.593108 7.318990 31 C 14.446221 13.181915 10.987991 10.272995 11.024336 32 H 1.081510 3.141429 4.475610 5.326826 5.009716 33 H 3.157309 1.079707 2.862550 3.405512 4.219648 34 H 4.570317 3.821280 3.856363 2.805523 2.181795 35 H 6.120686 6.761980 6.214346 5.466607 3.896319 36 H 6.010350 5.285879 2.907937 2.197390 2.686758 37 H 9.665017 7.882910 6.527652 5.703430 6.868052 38 H 11.485665 9.821458 8.147911 7.369490 8.446458 39 H 13.650697 12.096044 10.222722 9.472802 10.440481 40 H 12.514638 11.522040 9.151584 8.462929 9.023578 41 H 10.082504 9.077509 6.727583 5.986253 6.586162 42 H 3.759856 3.343549 1.087038 2.184047 2.840340 43 H 4.118184 2.776249 1.092077 2.162627 3.509184 16 17 18 19 20 16 C 0.000000 17 C 1.389982 0.000000 18 C 2.440752 1.398276 0.000000 19 C 2.811983 2.400655 1.388900 0.000000 20 C 2.397363 2.722793 2.373798 1.371346 0.000000 21 C 3.578525 4.712650 5.020025 4.309671 3.026655 22 C 4.545682 5.720020 6.146163 5.541130 4.330855 23 C 6.513921 7.715016 8.318274 7.868968 6.717221 24 C 6.618347 7.710850 8.085083 7.468467 6.359197 25 C 7.929441 8.934427 9.190399 8.510870 7.478547 26 C 9.053827 10.096606 10.446123 9.835024 8.792413 27 C 10.284227 11.265196 11.525217 10.868870 9.882256 28 C 10.526048 11.405557 11.496334 10.745960 9.842007 29 C 9.582244 10.396422 10.372960 9.552445 8.692251 30 C 8.252670 9.122839 9.166330 8.365594 7.437659 31 C 11.889356 12.721710 12.752054 11.981054 11.129245 32 H 5.088156 5.352202 5.601744 5.501287 5.183079 33 H 4.368113 5.523009 6.420121 6.307392 5.294089 34 H 1.082590 2.133871 3.406001 3.893254 3.399507 35 H 3.404605 2.140898 1.089633 2.180731 3.381496 36 H 3.964152 4.877510 4.876026 3.930289 2.713425 37 H 7.377200 8.585994 9.266763 8.885882 7.747238 38 H 9.095356 10.206474 10.692549 10.170347 9.084618 39 H 11.163622 12.169647 12.490177 11.875973 10.877165 40 H 9.996974 10.713546 10.551049 9.666273 8.898212 41 H 7.589279 8.389771 8.319827 7.446891 6.560346 42 H 4.076752 5.031610 5.114541 4.194611 2.943350 43 H 4.483365 5.720002 6.182612 5.515925 4.198085 21 22 23 24 25 21 C 0.000000 22 C 1.381980 0.000000 23 C 3.805036 2.438219 0.000000 24 C 3.539831 2.235975 1.409182 0.000000 25 C 4.822149 3.621686 2.562630 1.475513 0.000000 26 C 6.042917 4.749001 3.027348 2.514646 1.405278 27 C 7.245115 6.010041 4.415420 3.787141 2.428097 28 C 7.443329 6.358487 5.233906 4.279190 2.803862 29 C 6.496498 5.572845 4.986390 3.768661 2.428327 30 C 5.127174 4.185836 3.809779 2.487739 1.406071 31 C 8.826449 7.775602 6.641131 5.711964 4.236656 32 H 6.657139 7.853611 9.889623 10.056645 11.404148 33 H 4.673869 5.281757 6.608962 7.220102 8.666278 34 H 3.901354 4.644782 6.318738 6.651115 8.025548 35 H 6.059308 7.147981 9.272973 9.008167 10.055264 36 H 1.084089 2.088150 4.470891 3.877833 4.939962 37 H 4.851859 3.501040 1.080837 2.240982 2.945892 38 H 6.225017 4.862957 2.719360 2.752301 2.170118 39 H 8.178497 6.896984 5.066326 4.661698 3.410579 40 H 6.977248 6.213806 5.931668 4.635902 3.411473 41 H 4.501070 3.800292 4.087468 2.679771 2.153250 42 H 2.703443 3.883956 6.092094 5.900326 7.096556 43 H 2.757603 3.449536 5.173726 5.346993 6.662480 26 27 28 29 30 26 C 0.000000 27 C 1.388889 0.000000 28 C 2.416948 1.405003 0.000000 29 C 2.797865 2.434324 1.405920 0.000000 30 C 2.423084 2.797150 2.416424 1.387782 0.000000 31 C 3.726374 2.457295 1.432795 2.458793 3.726248 32 H 12.535094 13.789525 14.020415 13.024867 11.693771 33 H 9.511994 10.865696 11.433538 10.747623 9.378612 34 H 9.035425 10.320341 10.701742 9.870958 8.521988 35 H 11.308303 12.343737 12.262679 11.121785 9.967580 36 H 6.270879 7.347098 7.339581 6.244365 4.941168 37 H 2.888477 4.224717 5.278236 5.317008 4.327015 38 H 1.083852 2.130985 3.390955 3.881584 3.413565 39 H 2.149198 1.083935 2.161501 3.416406 3.881077 40 H 3.881978 3.416152 2.162032 1.084123 2.149115 41 H 3.402233 3.880318 3.400725 2.146162 1.083206 42 H 8.300713 9.453815 9.568790 8.549511 7.260268 43 H 7.671531 8.924074 9.287656 8.478977 7.152444 31 32 33 34 35 31 C 0.000000 32 H 15.383236 0.000000 33 H 12.853918 4.172178 0.000000 34 H 12.091597 5.301261 3.922497 0.000000 35 H 13.476663 6.237887 7.398819 4.269367 0.000000 36 H 8.660423 6.851647 5.456953 4.524104 5.863159 37 H 6.612718 10.724968 7.216485 7.074801 10.207502 38 H 4.586346 12.527771 9.236557 8.948951 11.582252 39 H 2.679958 14.667037 11.576124 11.131770 13.310652 40 H 2.681359 13.373111 11.380490 10.385541 11.242601 41 H 4.602091 10.958598 8.962425 7.972335 9.106250 42 H 10.894756 4.603937 3.842242 4.549749 6.150053 43 H 10.664675 5.145484 2.774027 4.544803 7.263625 36 37 38 39 40 36 H 0.000000 37 H 5.548943 0.000000 38 H 6.624993 2.215147 0.000000 39 H 8.346845 4.664029 2.451831 0.000000 40 H 6.567943 6.342013 4.965664 4.311606 0.000000 41 H 4.135777 4.814373 4.308548 4.964251 2.477352 42 H 2.688837 7.065309 8.471898 10.383869 8.888970 43 H 3.309937 6.003571 7.633072 9.743028 9.012931 41 42 43 41 H 0.000000 42 H 6.528157 0.000000 43 H 6.649073 1.781497 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100150 0.0578056 0.0546129 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7136807829 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000131 -0.000125 0.000132 Rot= 1.000000 0.000003 -0.000002 -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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2313 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3230 998. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233850 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002678 0.000004850 -0.000018640 2 9 -0.000003136 0.000005432 0.000003733 3 9 -0.000005981 -0.000010130 -0.000004650 4 8 0.000009088 0.000003849 0.000010150 5 1 -0.000009489 -0.000003607 0.000006359 6 7 -0.000016010 -0.000011525 -0.000007936 7 7 -0.000020577 0.000020759 0.000007361 8 7 0.000008026 0.000007897 -0.000016745 9 7 -0.000006532 0.000002658 0.000002817 10 7 -0.000020353 -0.000004989 -0.000012540 11 6 0.000014149 -0.000022126 0.000034211 12 6 0.000007328 0.000001768 -0.000008846 13 6 0.000003965 0.000012983 -0.000003812 14 6 0.000001812 -0.000025701 0.000001416 15 6 -0.000008320 0.000029372 -0.000004278 16 6 -0.000007992 -0.000011651 -0.000000352 17 6 0.000009710 0.000005714 0.000004159 18 6 -0.000002874 -0.000000870 -0.000005292 19 6 -0.000006860 -0.000002012 -0.000009885 20 6 0.000016779 -0.000001656 0.000022833 21 6 0.000008016 0.000005102 -0.000008754 22 6 0.000002948 -0.000009091 -0.000000550 23 6 -0.000000255 -0.000005749 0.000010373 24 6 -0.000000370 0.000003233 -0.000005273 25 6 0.000001878 -0.000001984 -0.000003189 26 6 -0.000001435 0.000002843 0.000010875 27 6 -0.000000008 -0.000003620 -0.000010885 28 6 -0.000018597 -0.000000046 -0.000007875 29 6 0.000000152 -0.000007348 -0.000002883 30 6 0.000002463 0.000007976 0.000005530 31 6 0.000046005 0.000006209 0.000021666 32 1 -0.000002095 -0.000001114 0.000002246 33 1 -0.000000318 -0.000004092 -0.000006168 34 1 -0.000001056 0.000003958 -0.000010710 35 1 0.000002202 0.000006596 0.000002348 36 1 0.000000979 0.000002368 0.000000950 37 1 0.000000096 0.000000021 0.000000369 38 1 -0.000000737 -0.000002419 -0.000000773 39 1 -0.000000886 -0.000002663 0.000001698 40 1 0.000001097 0.000002208 0.000001061 41 1 0.000001696 -0.000000697 0.000001465 42 1 -0.000000249 0.000002378 0.000000314 43 1 -0.000001578 -0.000005079 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046005 RMS 0.000009938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044174 RMS 0.000006663 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= -1.17D-08 DEPred=-5.76D-08 R= 2.02D-01 Trust test= 2.02D-01 RLast= 2.06D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00573 0.00862 0.01075 0.01092 Eigenvalues --- 0.01221 0.01451 0.01503 0.01589 0.01663 Eigenvalues --- 0.01733 0.01760 0.01915 0.01960 0.02017 Eigenvalues --- 0.02019 0.02028 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02136 0.02142 0.02163 0.02166 Eigenvalues --- 0.02188 0.02236 0.02248 0.02284 0.02369 Eigenvalues --- 0.02405 0.02444 0.02456 0.03331 0.04410 Eigenvalues --- 0.05468 0.05789 0.06221 0.06904 0.07456 Eigenvalues --- 0.07807 0.08263 0.09410 0.11870 0.12956 Eigenvalues --- 0.15565 0.15834 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16066 0.16080 Eigenvalues --- 0.16296 0.17740 0.19768 0.21754 0.22035 Eigenvalues --- 0.22428 0.22981 0.23151 0.23563 0.23684 Eigenvalues --- 0.23878 0.24037 0.24396 0.24735 0.24975 Eigenvalues --- 0.25004 0.25014 0.25089 0.25668 0.25770 Eigenvalues --- 0.26248 0.27103 0.31053 0.32722 0.33965 Eigenvalues --- 0.34358 0.34544 0.34961 0.35016 0.35201 Eigenvalues --- 0.35360 0.35391 0.35423 0.35539 0.35610 Eigenvalues --- 0.35865 0.35929 0.36105 0.36606 0.38396 Eigenvalues --- 0.38730 0.39942 0.40550 0.41184 0.41893 Eigenvalues --- 0.42232 0.43324 0.43964 0.44743 0.44841 Eigenvalues --- 0.45379 0.45868 0.46111 0.46137 0.47617 Eigenvalues --- 0.48165 0.49610 0.50461 0.50711 0.51777 Eigenvalues --- 0.52407 0.53140 0.53165 0.54529 0.55023 Eigenvalues --- 0.58873 0.64473 1.25660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.15298200D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60878 0.39007 -0.00189 -0.01130 0.01921 RFO-DIIS coefs: -0.00039 -0.00136 -0.00163 -0.00150 Iteration 1 RMS(Cart)= 0.00012875 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38079 -0.00001 0.00002 -0.00003 -0.00001 3.38078 R2 3.19951 0.00001 0.00003 -0.00000 0.00003 3.19954 R3 2.56573 -0.00000 -0.00001 0.00001 -0.00000 2.56572 R4 2.61938 -0.00001 0.00000 -0.00002 -0.00002 2.61936 R5 1.83168 0.00001 0.00000 0.00001 0.00002 1.83170 R6 2.68133 -0.00000 -0.00000 -0.00001 -0.00002 2.68131 R7 2.57928 -0.00000 -0.00001 -0.00000 -0.00001 2.57927 R8 2.50319 -0.00002 -0.00001 -0.00001 -0.00002 2.50317 R9 2.57745 -0.00002 0.00000 -0.00002 -0.00002 2.57744 R10 2.50225 0.00000 0.00000 0.00000 0.00000 2.50225 R11 2.55457 0.00001 0.00001 0.00000 0.00001 2.55458 R12 2.73982 -0.00001 -0.00001 -0.00000 -0.00001 2.73981 R13 2.54545 0.00000 -0.00001 0.00000 -0.00000 2.54545 R14 2.53618 -0.00000 0.00000 -0.00001 -0.00001 2.53617 R15 2.19942 -0.00001 -0.00000 -0.00000 -0.00000 2.19941 R16 2.04376 -0.00000 -0.00000 -0.00000 -0.00000 2.04376 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94806 0.00000 -0.00000 -0.00000 -0.00001 2.94806 R19 2.05420 0.00000 -0.00000 0.00001 0.00001 2.05421 R20 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R21 2.96777 0.00001 0.00002 0.00003 0.00006 2.96783 R22 2.80852 -0.00001 0.00001 -0.00002 -0.00002 2.80850 R23 2.64850 0.00001 -0.00000 0.00002 0.00002 2.64853 R24 2.64333 -0.00001 -0.00001 -0.00001 -0.00002 2.64331 R25 2.62669 0.00000 -0.00000 0.00000 -0.00000 2.62669 R26 2.04580 -0.00000 -0.00000 0.00000 -0.00000 2.04580 R27 2.64236 -0.00000 0.00002 -0.00002 -0.00000 2.64235 R28 2.62464 -0.00001 -0.00002 0.00001 -0.00001 2.62463 R29 2.05911 0.00000 -0.00001 0.00001 0.00000 2.05911 R30 2.59147 0.00001 -0.00002 0.00003 0.00001 2.59148 R31 2.61156 -0.00001 0.00000 -0.00000 -0.00000 2.61156 R32 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R33 2.66297 0.00001 -0.00002 0.00002 0.00000 2.66297 R34 2.04249 0.00000 -0.00000 0.00000 0.00000 2.04249 R35 2.78832 0.00000 0.00001 -0.00001 0.00000 2.78832 R36 2.65559 0.00000 0.00000 -0.00000 0.00000 2.65559 R37 2.65709 0.00001 0.00001 0.00000 0.00001 2.65710 R38 2.62462 -0.00001 -0.00001 -0.00001 -0.00001 2.62461 R39 2.04818 0.00000 -0.00000 0.00001 0.00001 2.04819 R40 2.65507 0.00000 0.00000 -0.00000 0.00000 2.65507 R41 2.04834 0.00000 0.00000 0.00001 0.00001 2.04835 R42 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R43 2.70759 0.00000 -0.00001 0.00001 0.00001 2.70760 R44 2.62253 -0.00000 -0.00001 -0.00000 -0.00001 2.62252 R45 2.04869 0.00000 0.00000 0.00001 0.00001 2.04870 R46 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 -0.00000 -0.00001 -0.00001 1.55059 A2 1.90977 0.00000 -0.00000 0.00002 0.00002 1.90978 A3 1.78929 -0.00002 0.00001 -0.00004 -0.00003 1.78926 A4 1.78556 -0.00002 0.00001 -0.00006 -0.00005 1.78551 A5 1.91152 0.00001 -0.00001 0.00004 0.00003 1.91154 A6 2.11340 -0.00001 -0.00001 -0.00001 -0.00002 2.11338 A7 2.25797 -0.00000 0.00002 -0.00002 -0.00000 2.25797 A8 1.96361 -0.00000 0.00000 -0.00002 -0.00001 1.96359 A9 2.01083 0.00003 -0.00001 0.00006 0.00005 2.01088 A10 2.15055 -0.00001 0.00001 -0.00003 -0.00002 2.15053 A11 2.12178 -0.00001 -0.00000 -0.00003 -0.00003 2.12175 A12 1.92758 0.00000 0.00000 -0.00000 0.00000 1.92758 A13 2.21436 -0.00001 -0.00001 -0.00002 -0.00003 2.21433 A14 2.14125 0.00001 0.00000 0.00003 0.00003 2.14128 A15 1.96599 -0.00000 0.00001 -0.00002 -0.00001 1.96597 A16 1.87673 0.00000 -0.00000 0.00002 0.00002 1.87674 A17 1.90431 -0.00000 0.00001 -0.00003 -0.00002 1.90430 A18 1.91818 -0.00000 -0.00001 0.00001 -0.00001 1.91818 A19 1.88423 0.00000 -0.00001 0.00001 -0.00000 1.88422 A20 1.91422 0.00000 0.00001 0.00002 0.00002 1.91425 A21 1.83058 0.00000 0.00001 0.00003 0.00003 1.83061 A22 1.95413 0.00001 0.00000 0.00006 0.00006 1.95420 A23 1.95487 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-0.00001 0.00001 2.08296 A42 2.15626 -0.00000 -0.00003 0.00002 -0.00002 2.15625 A43 2.23714 -0.00002 -0.00002 -0.00001 -0.00003 2.23711 A44 2.03562 0.00001 0.00000 0.00002 0.00002 2.03565 A45 2.01042 0.00001 0.00002 -0.00001 0.00001 2.01043 A46 1.96167 0.00001 -0.00000 0.00002 0.00002 1.96169 A47 2.19347 -0.00001 -0.00001 -0.00000 -0.00002 2.19346 A48 2.12699 0.00000 0.00002 -0.00002 -0.00000 2.12699 A49 1.95373 -0.00000 -0.00001 -0.00000 -0.00001 1.95372 A50 2.09851 0.00000 0.00001 -0.00000 0.00001 2.09851 A51 2.23093 0.00000 -0.00001 0.00001 -0.00000 2.23093 A52 1.99512 0.00000 0.00001 0.00000 0.00001 1.99513 A53 2.10081 -0.00000 -0.00000 -0.00001 -0.00001 2.10080 A54 2.18722 -0.00000 -0.00001 0.00000 -0.00000 2.18722 A55 2.12190 -0.00000 0.00001 -0.00001 -0.00001 2.12190 A56 2.08330 0.00000 -0.00000 0.00001 0.00001 2.08331 A57 2.07798 -0.00000 -0.00001 0.00000 -0.00000 2.07798 A58 2.10629 0.00000 0.00000 -0.00000 0.00000 2.10629 A59 2.10839 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A60 2.06851 -0.00000 -0.00000 0.00000 0.00000 2.06851 A61 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A62 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A63 2.09447 -0.00000 -0.00000 0.00000 -0.00000 2.09447 A64 2.09439 0.00000 -0.00000 0.00000 -0.00000 2.09438 A65 2.09390 0.00000 -0.00000 0.00000 0.00000 2.09390 A66 2.09490 -0.00000 0.00000 -0.00000 0.00000 2.09490 A67 2.09009 0.00000 0.00000 0.00000 0.00000 2.09010 A68 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A69 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A70 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A71 2.08044 0.00000 -0.00001 0.00001 0.00000 2.08044 A72 2.09573 0.00000 0.00001 -0.00000 0.00000 2.09574 A73 3.14197 0.00000 0.00001 0.00000 0.00001 3.14199 A74 3.14206 -0.00004 -0.00057 -0.00015 -0.00071 3.14134 D1 -0.00682 -0.00000 -0.00005 -0.00005 -0.00009 -0.00691 D2 3.08602 -0.00000 -0.00004 -0.00001 -0.00006 3.08596 D3 0.00159 0.00000 0.00004 0.00005 0.00009 0.00167 D4 3.13718 0.00000 0.00002 0.00003 0.00005 3.13723 D5 -2.91219 -0.00000 -0.00016 -0.00009 -0.00026 -2.91245 D6 -0.81123 -0.00000 -0.00016 -0.00009 -0.00024 -0.81147 D7 1.28517 -0.00001 -0.00020 -0.00006 -0.00026 1.28491 D8 0.00218 -0.00001 -0.00015 0.00003 -0.00012 0.00206 D9 3.13614 0.00000 0.00002 -0.00002 0.00000 3.13615 D10 -0.00407 0.00001 0.00007 0.00001 0.00008 -0.00399 D11 3.13784 0.00000 0.00005 -0.00003 0.00002 3.13785 D12 -0.00311 -0.00001 -0.00011 0.00006 -0.00005 -0.00315 D13 -3.12100 -0.00000 -0.00011 0.00007 -0.00004 -3.12105 D14 0.00056 0.00001 0.00016 -0.00006 0.00010 0.00066 D15 -3.13355 -0.00000 -0.00001 -0.00001 -0.00002 -3.13356 D16 0.00476 -0.00000 0.00002 -0.00005 -0.00002 0.00474 D17 -3.13713 0.00000 0.00004 -0.00001 0.00004 -3.13710 D18 3.12010 -0.00000 0.00003 -0.00005 -0.00003 3.12008 D19 -0.02179 0.00000 0.00005 -0.00002 0.00003 -0.02176 D20 1.78875 -0.00000 0.00006 -0.00005 0.00000 1.78876 D21 -0.32724 -0.00000 0.00007 -0.00006 0.00001 -0.32723 D22 -2.40226 -0.00000 0.00005 -0.00007 -0.00002 -2.40228 D23 -1.32395 0.00000 0.00005 -0.00004 0.00001 -1.32394 D24 2.84324 0.00000 0.00006 -0.00005 0.00001 2.84326 D25 0.76822 -0.00000 0.00005 -0.00006 -0.00002 0.76821 D26 0.01039 0.00000 0.00004 0.00004 0.00008 0.01046 D27 -3.08457 0.00000 0.00004 -0.00000 0.00004 -3.08453 D28 -0.00935 -0.00000 -0.00001 0.00000 -0.00001 -0.00936 D29 3.14061 -0.00000 -0.00002 -0.00001 -0.00003 3.14059 D30 1.13042 0.00001 -0.00006 0.00003 -0.00003 1.13039 D31 -0.98251 -0.00001 -0.00007 -0.00004 -0.00011 -0.98262 D32 -3.04584 -0.00000 -0.00006 0.00004 -0.00002 -3.04586 D33 -3.06057 0.00001 -0.00007 0.00004 -0.00002 -3.06059 D34 1.10969 -0.00001 -0.00007 -0.00003 -0.00010 1.10959 D35 -0.95364 0.00000 -0.00007 0.00005 -0.00001 -0.95365 D36 -0.97332 0.00001 -0.00008 0.00008 -0.00000 -0.97332 D37 -3.08625 -0.00001 -0.00008 0.00000 -0.00008 -3.08633 D38 1.13361 0.00000 -0.00007 0.00008 0.00001 1.13362 D39 -0.03721 -0.00001 -0.00004 -0.00009 -0.00013 -0.03734 D40 -3.12839 -0.00001 -0.00004 -0.00001 -0.00005 -3.12844 D41 2.00118 0.00000 -0.00003 -0.00004 -0.00007 2.00111 D42 -1.09000 0.00000 -0.00003 0.00004 0.00001 -1.08999 D43 -2.18455 -0.00000 -0.00000 -0.00014 -0.00014 -2.18469 D44 1.00746 -0.00000 -0.00001 -0.00005 -0.00006 1.00740 D45 0.12827 -0.00001 -0.00001 -0.00010 -0.00011 0.12816 D46 -3.01556 -0.00000 0.00002 -0.00007 -0.00005 -3.01561 D47 -1.90235 -0.00001 -0.00003 -0.00011 -0.00014 -1.90249 D48 1.23700 -0.00000 -0.00000 -0.00008 -0.00008 1.23692 D49 2.27515 0.00000 -0.00004 -0.00002 -0.00006 2.27509 D50 -0.86868 0.00000 -0.00001 0.00001 -0.00000 -0.86868 D51 -3.11229 0.00000 0.00003 0.00002 0.00005 -3.11224 D52 -0.02182 -0.00000 -0.00001 -0.00002 -0.00003 -0.02185 D53 -0.01901 -0.00000 0.00003 -0.00006 -0.00003 -0.01904 D54 3.07146 -0.00000 -0.00001 -0.00010 -0.00011 3.07135 D55 0.04761 -0.00000 -0.00007 0.00006 -0.00001 0.04761 D56 -3.13271 -0.00000 -0.00003 -0.00006 -0.00009 -3.13281 D57 -3.04472 -0.00000 -0.00008 0.00014 0.00007 -3.04466 D58 0.05813 -0.00000 -0.00004 0.00002 -0.00002 0.05812 D59 -3.14085 0.00000 0.00004 0.00001 0.00005 -3.14081 D60 -0.04526 0.00000 -0.00001 0.00005 0.00004 -0.04521 D61 0.05002 0.00000 0.00008 0.00004 0.00012 0.05014 D62 -3.13757 0.00000 0.00003 0.00009 0.00012 -3.13745 D63 -3.11534 -0.00000 -0.00006 0.00005 -0.00001 -3.11535 D64 0.07292 -0.00000 -0.00004 0.00001 -0.00003 0.07289 D65 0.07291 -0.00000 -0.00001 0.00000 -0.00001 0.07290 D66 -3.02202 0.00000 0.00001 -0.00004 -0.00003 -3.02204 D67 -0.03413 -0.00000 0.00001 -0.00004 -0.00003 -0.03416 D68 3.05855 -0.00000 -0.00002 -0.00000 -0.00002 3.05853 D69 3.07093 0.00000 0.00005 -0.00009 -0.00004 3.07089 D70 -0.03110 0.00000 0.00002 0.00004 0.00005 -0.03105 D71 0.06405 -0.00000 0.00000 0.00003 0.00004 0.06409 D72 -3.13062 0.00000 0.00000 0.00008 0.00008 -3.13054 D73 -3.07533 -0.00000 -0.00002 0.00000 -0.00002 -3.07535 D74 0.01318 -0.00000 -0.00002 0.00005 0.00002 0.01320 D75 0.00399 -0.00000 -0.00002 -0.00004 -0.00006 0.00392 D76 3.13673 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0.00000 -0.00001 0.00001 0.00001 -0.00375 D95 -0.00094 0.00000 0.00001 0.00001 0.00002 -0.00092 D96 3.14106 0.00000 0.00003 0.00000 0.00003 3.14109 D97 3.13918 0.00000 -0.00000 0.00001 0.00001 3.13918 D98 -0.00201 0.00000 0.00001 0.00000 0.00002 -0.00199 D99 0.00108 -0.00000 -0.00001 -0.00000 -0.00002 0.00106 D100 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14106 D101 -3.14092 -0.00000 -0.00003 -0.00000 -0.00003 -3.14095 D102 0.00013 -0.00000 -0.00002 -0.00000 -0.00002 0.00011 D103 0.00043 0.00000 0.00001 -0.00000 0.00001 0.00044 D104 3.14081 0.00000 0.00001 -0.00000 0.00001 3.14082 D105 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001110 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-3.076363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173785 5.334529 7.729064 2 9 0 -0.348531 7.451600 1.364021 3 9 0 2.902521 10.173295 4.809017 4 8 0 2.667899 5.922885 5.013907 5 1 0 1.719609 5.727404 4.968497 6 7 0 5.256792 6.048299 1.669636 7 7 0 4.961335 8.128864 2.529918 8 7 0 4.756204 7.179183 3.487155 9 7 0 1.852133 7.721407 8.754123 10 7 0 -0.048182 9.150225 16.000854 11 6 0 5.257428 7.397947 1.466235 12 6 0 4.934179 5.951189 2.950695 13 6 0 4.375504 7.546792 4.836964 14 6 0 2.856220 7.325670 5.113767 15 6 0 1.976946 8.111770 4.076741 16 6 0 1.169402 7.415694 3.166980 17 6 0 0.430005 8.139053 2.238490 18 6 0 0.424692 9.537155 2.217167 19 6 0 1.250222 10.225637 3.096666 20 6 0 2.011112 9.506970 3.982766 21 6 0 2.500183 7.840785 6.461605 22 6 0 2.167611 7.118274 7.591756 23 6 0 1.758600 5.493166 9.362808 24 6 0 1.629334 6.843501 9.744494 25 6 0 1.271563 7.317669 11.095162 26 6 0 1.096571 6.424790 12.166121 27 6 0 0.757279 6.891299 13.429547 28 6 0 0.587472 8.269701 13.642179 29 6 0 0.762092 9.171863 12.578122 30 6 0 1.100922 8.695190 11.319588 31 6 0 0.236855 8.755330 14.943770 32 1 0 5.488111 7.853281 0.512758 33 1 0 4.819557 5.042744 3.522847 34 1 0 1.136496 6.334201 3.131097 35 1 0 -0.263368 10.039537 1.537839 36 1 0 2.499917 8.917735 6.585817 37 1 0 1.619782 4.614620 9.976888 38 1 0 1.227288 5.357969 12.026308 39 1 0 0.624864 6.195865 14.250376 40 1 0 0.631398 10.235381 12.742984 41 1 0 1.236038 9.385544 10.495883 42 1 0 4.627943 8.595155 4.974325 43 1 0 4.939216 6.936834 5.546059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166438 0.000000 3 F 5.698367 5.463055 0.000000 4 O 2.821770 4.975690 4.261809 0.000000 5 H 2.825129 4.499145 4.603332 0.969293 0.000000 6 N 6.836012 5.786388 5.693320 4.231104 4.847382 7 N 6.527623 5.478383 3.689541 4.036879 4.714071 8 N 5.297681 5.535361 3.761405 2.875807 3.677355 9 N 2.617517 7.715526 4.762240 4.229583 4.280721 10 N 9.376524 14.738129 11.619404 11.768850 11.685619 11 C 7.279394 5.607147 4.941896 4.633297 5.250973 12 C 5.552734 5.716274 5.040553 3.064909 3.801982 13 C 4.255105 5.864034 3.011474 2.363111 3.221995 14 C 3.357103 4.934256 2.864260 1.418888 1.966582 15 C 4.592524 3.633527 2.375459 2.479297 2.558643 16 C 5.113966 2.357132 3.647513 2.808044 2.529529 17 C 6.407224 1.357721 4.105981 4.197917 3.864204 18 C 7.148594 2.382283 3.641703 5.090842 4.874508 19 C 6.799633 3.640516 2.380121 4.919278 4.894709 20 C 5.609855 4.080477 1.386106 3.786857 3.916856 21 C 2.827421 5.852521 2.886784 2.408796 2.702785 22 C 1.789033 6.725085 4.197247 2.885229 3.002784 23 C 1.693122 8.500357 6.629417 4.463678 4.400722 24 C 2.575924 8.632153 6.088306 4.929970 4.905504 25 C 4.009672 9.865989 7.094380 6.393499 6.345526 26 C 4.694309 10.946599 8.452202 7.339969 7.258121 27 C 6.076638 12.129043 9.470327 8.683967 8.594771 28 C 6.789444 12.340930 9.327800 9.180566 9.109213 29 C 6.342821 11.399511 8.120547 8.450166 8.407588 30 C 5.033582 10.137098 6.915062 7.064184 7.037534 31 C 8.216178 13.654743 10.574952 10.608247 10.529624 32 H 8.330902 5.912053 5.524996 5.651580 6.210843 33 H 4.977701 6.096905 5.625995 2.761801 3.488315 34 H 4.818362 2.564458 4.546747 2.461575 2.020956 35 H 8.149115 2.595165 4.554267 6.133693 5.856288 36 H 3.775280 6.126203 2.212587 3.386480 3.660986 37 H 2.424439 9.279235 7.697479 5.238444 5.131494 38 H 4.400308 10.979566 8.836462 7.181104 7.084599 39 H 6.757853 12.983934 10.495091 9.463661 9.357949 40 H 7.178907 11.755446 8.252859 9.082047 9.052552 41 H 4.994535 9.467941 5.978140 6.640202 6.645888 42 H 4.923735 6.253584 2.344128 3.314267 4.084414 43 H 3.870465 6.761265 3.894361 2.543651 3.487430 6 7 8 9 10 6 N 0.000000 7 N 2.270711 0.000000 8 N 2.198377 1.363920 0.000000 9 N 8.036227 6.969497 6.038922 0.000000 10 N 15.593220 14.408490 13.548424 7.626784 0.000000 11 C 1.364889 1.324134 2.093610 8.050712 15.571613 12 C 1.324621 2.218121 1.351826 6.805326 14.330541 13 C 3.613048 2.450402 1.449845 4.662835 12.114968 14 C 4.388218 3.428251 2.505446 3.796972 11.414606 15 C 4.561737 3.361477 2.990251 4.695303 12.139359 16 C 4.562736 3.910654 3.608821 5.636999 13.007669 17 C 5.290814 4.540703 4.603967 6.682092 13.807745 18 C 5.985072 4.760486 5.092632 6.932988 13.797223 19 C 5.961474 4.300002 4.661038 6.216131 13.013855 20 C 5.277064 3.565636 3.633146 5.096995 12.198459 21 C 5.811614 4.647410 3.791397 2.385343 9.960225 22 C 6.764568 5.869276 4.853068 1.346994 8.930370 23 C 8.469380 7.993298 6.808199 2.311775 7.791162 24 C 8.887864 8.050124 7.003162 1.342085 6.875833 25 C 10.311832 9.361403 8.369209 2.445511 5.400538 26 C 11.297140 10.521250 9.449152 3.727441 4.841863 27 C 12.619499 11.747663 10.720328 4.873128 3.516126 28 C 13.041432 11.942900 11.031412 5.078689 2.596677 29 C 12.204673 10.940197 10.127654 4.232609 3.517401 30 C 10.835075 9.616747 8.775327 2.845027 4.841669 31 C 14.447506 13.297252 12.416230 6.479958 1.163879 32 H 2.156347 2.102943 3.136421 9.008763 16.498901 33 H 2.153301 3.245019 2.137676 6.583851 14.009531 34 H 4.381146 4.267508 3.734040 5.835658 13.227400 35 H 6.813186 5.650877 6.097340 7.869170 14.491929 36 H 6.324781 4.809492 4.208931 2.559761 9.756525 37 H 9.181161 8.886690 7.650540 3.346829 7.722823 38 H 11.134366 10.573665 9.417387 4.084539 5.639597 39 H 13.407146 12.645577 11.570731 5.834575 3.499344 40 H 12.710033 11.291257 10.584174 4.870449 3.500445 41 H 10.257012 8.883337 8.147506 2.486494 5.657677 42 H 4.219348 2.510718 2.057451 4.770265 11.989937 43 H 3.989612 3.243229 2.081180 4.520765 11.793049 11 12 13 14 15 11 C 0.000000 12 C 2.097909 0.000000 13 C 3.487371 2.532998 0.000000 14 C 4.367552 3.299392 1.560044 0.000000 15 C 4.252745 3.831620 2.578801 1.570509 0.000000 16 C 4.427731 4.045380 3.617336 2.577487 1.401540 17 C 4.944656 5.057822 4.761281 3.849069 2.402694 18 C 5.338112 5.807985 5.141380 4.381014 2.810557 19 C 5.168349 5.644799 4.469030 3.880430 2.440719 20 C 4.617301 4.717316 3.187836 2.598353 1.398779 21 C 5.722955 4.671338 2.498543 1.486194 2.456580 22 C 6.866381 5.527697 3.556304 2.580238 3.657693 23 C 8.844538 7.170026 5.616835 4.755753 5.903157 24 C 9.055388 7.607491 5.667444 4.814703 5.818313 25 C 10.421602 9.034067 6.989420 6.187753 7.098337 26 C 11.521603 9.993779 8.107209 7.324183 8.310177 27 C 12.791750 11.319746 9.346321 8.587574 9.510632 28 C 13.069890 11.771881 9.612679 8.875371 9.667119 29 C 12.117296 10.975719 8.696156 7.969341 8.652928 30 C 10.772555 9.605299 7.352967 6.593093 7.318923 31 C 14.446197 13.181878 10.988017 10.272973 11.024265 32 H 1.081509 3.141390 4.475554 5.326772 5.009697 33 H 3.157272 1.079708 2.862577 3.405506 4.219734 34 H 4.570055 3.821209 3.856362 2.805610 2.181823 35 H 6.120645 6.762044 6.214268 5.466641 3.896321 36 H 6.010303 5.285843 2.907885 2.197397 2.686735 37 H 9.664916 7.882832 6.527669 5.703378 6.867996 38 H 11.485585 9.821390 8.147937 7.369429 8.446361 39 H 13.650638 12.095985 10.222751 9.472753 10.440387 40 H 12.514641 11.522029 9.151612 8.462931 9.023525 41 H 10.082492 9.077494 6.727601 5.986254 6.586109 42 H 3.759821 3.343564 1.087041 2.184042 2.840265 43 H 4.118112 2.776227 1.092080 2.162624 3.509190 16 17 18 19 20 16 C 0.000000 17 C 1.389982 0.000000 18 C 2.440765 1.398274 0.000000 19 C 2.811984 2.400636 1.388894 0.000000 20 C 2.397377 2.722792 2.373811 1.371353 0.000000 21 C 3.578580 4.712674 5.020018 4.309609 3.026550 22 C 4.545715 5.720028 6.146133 5.541041 4.330724 23 C 6.513951 7.715037 8.318253 7.868879 6.717085 24 C 6.618356 7.710833 8.085022 7.468345 6.359035 25 C 7.929446 8.934401 9.190326 8.510738 7.478378 26 C 9.053825 10.096577 10.446048 9.834890 8.792242 27 C 10.284217 11.265157 11.525130 10.868727 9.882080 28 C 10.526051 11.405524 11.496252 10.745825 9.841841 29 C 9.582256 10.396392 10.372881 9.552314 8.692094 30 C 8.252686 9.122815 9.166256 8.365464 7.437499 31 C 11.889368 12.721685 12.751979 11.980926 11.129087 32 H 5.087987 5.352032 5.601665 5.501305 5.183161 33 H 4.368200 5.523122 6.420232 6.307469 5.294167 34 H 1.082589 2.133862 3.406001 3.893250 3.399523 35 H 3.404626 2.140914 1.089633 2.180718 3.381502 36 H 3.964195 4.877513 4.875997 3.930206 2.713301 37 H 7.377243 8.586036 9.266761 8.885806 7.747111 38 H 9.095344 10.206442 10.692473 10.170212 9.084446 39 H 11.163610 12.169608 12.490092 11.875832 10.876990 40 H 9.996996 10.713521 10.550974 9.666151 8.898068 41 H 7.589306 8.389754 8.319760 7.446769 6.560196 42 H 4.076657 5.031452 5.114353 4.194410 2.943195 43 H 4.483394 5.719994 6.182566 5.515835 4.198009 21 22 23 24 25 21 C 0.000000 22 C 1.381980 0.000000 23 C 3.805029 2.438215 0.000000 24 C 3.539819 2.235961 1.409184 0.000000 25 C 4.822137 3.621672 2.562629 1.475513 0.000000 26 C 6.042903 4.748986 3.027338 2.514644 1.405279 27 C 7.245099 6.010021 4.415404 3.787134 2.428093 28 C 7.443324 6.358477 5.233899 4.279190 2.803862 29 C 6.496500 5.572841 4.986391 3.768664 2.428326 30 C 5.127177 4.185836 3.809789 2.487749 1.406076 31 C 8.826448 7.775596 6.641127 5.711967 4.236659 32 H 6.657074 7.853544 9.889528 10.056578 11.404096 33 H 4.673845 5.281730 6.608894 7.220051 8.666228 34 H 3.901503 4.644938 6.318906 6.651263 8.025695 35 H 6.059306 7.147961 9.272970 9.008115 10.055197 36 H 1.084089 2.088157 4.470895 3.877834 4.939965 37 H 4.851852 3.501037 1.080837 2.240984 2.945890 38 H 6.224995 4.862934 2.719339 2.752294 2.170120 39 H 8.178481 6.896965 5.066307 4.661692 3.410578 40 H 6.977261 6.213812 5.931676 4.635911 3.411476 41 H 4.501082 3.800302 4.087485 2.679785 2.153254 42 H 2.703412 3.883987 6.092146 5.900378 7.096612 43 H 2.757578 3.449579 5.173787 5.347045 6.662526 26 27 28 29 30 26 C 0.000000 27 C 1.388882 0.000000 28 C 2.416945 1.405005 0.000000 29 C 2.797862 2.434322 1.405918 0.000000 30 C 2.423088 2.797149 2.416423 1.387779 0.000000 31 C 3.726374 2.457301 1.432798 2.458794 3.726249 32 H 12.535034 13.789474 14.020390 13.024857 11.693750 33 H 9.511933 10.865632 11.433489 10.747589 9.378581 34 H 9.035567 10.320477 10.701889 9.871109 8.522143 35 H 11.308236 12.343656 12.262597 11.121703 9.967505 36 H 6.270881 7.347099 7.339593 6.244384 4.941184 37 H 2.888461 4.224693 5.278223 5.317003 4.327021 38 H 1.083855 2.130983 3.390957 3.881585 3.413571 39 H 2.149194 1.083938 2.161504 3.416406 3.881079 40 H 3.881979 3.416153 2.162031 1.084126 2.149115 41 H 3.402236 3.880316 3.400723 2.146160 1.083206 42 H 8.300783 9.453885 9.568856 8.549569 7.260320 43 H 7.671593 8.924128 9.287700 8.479011 7.152479 31 32 33 34 35 31 C 0.000000 32 H 15.383221 0.000000 33 H 12.853869 4.172136 0.000000 34 H 12.091753 5.300929 3.922534 0.000000 35 H 13.476587 6.237788 7.398941 4.269380 0.000000 36 H 8.660439 6.851599 5.456929 4.524230 5.863128 37 H 6.612707 10.724861 7.216405 7.074983 10.207523 38 H 4.586351 12.527690 9.236483 8.949081 11.582189 39 H 2.679964 14.666981 11.576054 11.131904 13.310574 40 H 2.681357 13.373125 11.380470 10.385697 11.242519 41 H 4.602091 10.958591 8.962408 7.972495 9.106178 42 H 10.894822 4.603895 3.842282 4.549682 6.149845 43 H 10.664713 5.145413 2.774037 4.544875 7.263572 36 37 38 39 40 36 H 0.000000 37 H 5.548946 0.000000 38 H 6.624987 2.215116 0.000000 39 H 8.346848 4.664000 2.451829 0.000000 40 H 6.567972 6.342014 4.965668 4.311608 0.000000 41 H 4.135801 4.814388 4.308554 4.964253 2.477353 42 H 2.688765 7.065362 8.471971 10.383947 8.889025 43 H 3.309871 6.003630 7.633142 9.743091 9.012960 41 42 43 41 H 0.000000 42 H 6.528195 0.000000 43 H 6.649095 1.781517 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100194 0.0578064 0.0546132 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7240009794 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= -0.000020 0.000035 -0.000045 Rot= 1.000000 -0.000001 0.000002 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 972 566. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2610 1223. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233853 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003667 0.000004765 -0.000002907 2 9 -0.000002843 0.000002149 0.000000962 3 9 -0.000005244 -0.000002806 -0.000002970 4 8 -0.000000335 0.000005275 0.000000297 5 1 -0.000004041 -0.000000216 -0.000001290 6 7 -0.000002446 -0.000000573 -0.000003802 7 7 -0.000006349 0.000000260 0.000001469 8 7 0.000004890 0.000002157 -0.000002111 9 7 -0.000000719 0.000000068 -0.000000031 10 7 0.000003467 -0.000001221 -0.000000710 11 6 0.000003395 -0.000006351 0.000002915 12 6 -0.000003197 0.000001344 0.000000247 13 6 0.000002946 0.000002869 -0.000001201 14 6 0.000000533 -0.000009091 0.000004294 15 6 -0.000004416 0.000010508 -0.000005975 16 6 -0.000003080 -0.000004092 0.000003440 17 6 0.000006101 0.000003034 0.000001773 18 6 -0.000000440 0.000002633 -0.000002101 19 6 -0.000003260 0.000000124 -0.000001045 20 6 0.000011536 0.000000824 0.000008523 21 6 0.000001462 0.000002431 -0.000004507 22 6 -0.000002923 -0.000004597 -0.000003623 23 6 -0.000005570 -0.000002806 0.000004859 24 6 0.000001865 -0.000001293 0.000000299 25 6 0.000000960 -0.000000562 -0.000001224 26 6 -0.000002196 -0.000000353 0.000004383 27 6 0.000001359 -0.000002463 -0.000002490 28 6 0.000002008 0.000000068 -0.000000322 29 6 0.000001858 -0.000002137 -0.000000184 30 6 0.000001693 0.000002462 0.000002021 31 6 -0.000001012 -0.000000126 0.000001812 32 1 -0.000000867 -0.000000685 0.000000027 33 1 -0.000000834 -0.000001211 -0.000002767 34 1 -0.000001164 0.000001637 -0.000001896 35 1 0.000001517 0.000004027 0.000002099 36 1 0.000001421 -0.000000312 0.000001053 37 1 -0.000000466 0.000000081 -0.000000739 38 1 -0.000001426 0.000000008 -0.000000189 39 1 0.000000055 -0.000001088 0.000000314 40 1 0.000002248 0.000000088 0.000000740 41 1 0.000001348 -0.000000573 0.000001141 42 1 0.000000155 -0.000001856 0.000000176 43 1 -0.000001655 -0.000002402 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011536 RMS 0.000003068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007609 RMS 0.000001487 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -3.12D-08 DEPred=-3.08D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.02D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00626 0.00886 0.01063 0.01091 Eigenvalues --- 0.01188 0.01451 0.01501 0.01582 0.01688 Eigenvalues --- 0.01733 0.01760 0.01952 0.01992 0.02018 Eigenvalues --- 0.02020 0.02037 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02134 0.02143 0.02162 0.02165 Eigenvalues --- 0.02209 0.02241 0.02276 0.02310 0.02370 Eigenvalues --- 0.02424 0.02452 0.02463 0.03528 0.04407 Eigenvalues --- 0.05472 0.05740 0.06487 0.06798 0.07617 Eigenvalues --- 0.07858 0.08268 0.09399 0.12157 0.12957 Eigenvalues --- 0.15604 0.15829 0.15854 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16013 0.16071 Eigenvalues --- 0.16235 0.17749 0.20221 0.21753 0.22030 Eigenvalues --- 0.22405 0.22946 0.23047 0.23573 0.23720 Eigenvalues --- 0.23879 0.24031 0.24307 0.24699 0.24979 Eigenvalues --- 0.25006 0.25047 0.25073 0.25614 0.25776 Eigenvalues --- 0.26418 0.27316 0.31284 0.32760 0.33553 Eigenvalues --- 0.34363 0.34628 0.34991 0.35082 0.35275 Eigenvalues --- 0.35374 0.35395 0.35420 0.35545 0.35613 Eigenvalues --- 0.35872 0.35926 0.36142 0.36906 0.38449 Eigenvalues --- 0.38832 0.39765 0.40535 0.41161 0.41900 Eigenvalues --- 0.42482 0.43128 0.44071 0.44756 0.44844 Eigenvalues --- 0.45378 0.45924 0.46136 0.46147 0.47571 Eigenvalues --- 0.48173 0.49606 0.50265 0.50575 0.50980 Eigenvalues --- 0.52455 0.53038 0.53256 0.54521 0.54952 Eigenvalues --- 0.58730 0.64364 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.44909718D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90962 0.00688 0.08350 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016224 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 3.38078 -0.00000 0.00000 -0.00002 -0.00002 3.38077 R2 3.19954 0.00001 0.00000 0.00001 0.00002 3.19955 R3 2.56572 0.00000 -0.00000 0.00000 0.00000 2.56572 R4 2.61936 -0.00001 0.00000 -0.00002 -0.00002 2.61934 R5 1.83170 0.00000 -0.00000 0.00001 0.00001 1.83171 R6 2.68131 -0.00000 0.00000 -0.00001 -0.00001 2.68130 R7 2.57927 -0.00000 0.00000 -0.00001 -0.00001 2.57926 R8 2.50317 -0.00000 -0.00000 0.00000 0.00000 2.50317 R9 2.57744 -0.00000 0.00000 -0.00001 -0.00001 2.57743 R10 2.50225 0.00000 0.00000 0.00000 0.00000 2.50225 R11 2.55458 0.00000 0.00000 0.00000 0.00000 2.55458 R12 2.73981 0.00000 0.00000 0.00000 0.00000 2.73981 R13 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R14 2.53617 0.00000 0.00000 0.00000 0.00000 2.53618 R15 2.19941 -0.00000 0.00000 -0.00000 -0.00000 2.19941 R16 2.04376 -0.00000 -0.00000 0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94806 0.00000 0.00000 0.00001 0.00001 2.94806 R19 2.05421 -0.00000 -0.00000 0.00000 0.00000 2.05421 R20 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R21 2.96783 0.00000 0.00000 0.00001 0.00002 2.96785 R22 2.80850 -0.00000 -0.00000 -0.00001 -0.00001 2.80849 R23 2.64853 0.00000 -0.00000 0.00001 0.00001 2.64853 R24 2.64331 -0.00000 0.00000 -0.00001 -0.00001 2.64330 R25 2.62669 -0.00000 -0.00000 0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64235 0.00000 0.00000 -0.00001 -0.00000 2.64235 R28 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R29 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R30 2.59148 0.00000 -0.00000 0.00001 0.00001 2.59149 R31 2.61156 0.00000 0.00000 0.00001 0.00001 2.61157 R32 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R33 2.66297 0.00000 -0.00000 0.00001 0.00000 2.66297 R34 2.04249 -0.00000 -0.00000 0.00000 -0.00000 2.04249 R35 2.78832 0.00000 0.00000 0.00000 0.00000 2.78832 R36 2.65559 0.00000 0.00000 0.00000 0.00001 2.65560 R37 2.65710 0.00000 0.00000 0.00000 0.00000 2.65710 R38 2.62461 -0.00000 0.00000 -0.00001 -0.00001 2.62460 R39 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R40 2.65507 0.00000 0.00000 -0.00000 0.00000 2.65508 R41 2.04835 0.00000 -0.00000 0.00000 0.00000 2.04835 R42 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R43 2.70760 0.00000 -0.00000 0.00001 0.00000 2.70760 R44 2.62252 -0.00000 -0.00000 -0.00000 -0.00000 2.62252 R45 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55059 0.00000 0.00000 0.00001 0.00001 1.55060 A2 1.90978 0.00000 0.00000 0.00000 0.00000 1.90979 A3 1.78926 -0.00000 0.00000 -0.00001 -0.00001 1.78925 A4 1.78551 -0.00000 0.00000 -0.00001 -0.00001 1.78550 A5 1.91154 -0.00000 -0.00000 0.00000 0.00000 1.91154 A6 2.11338 0.00000 -0.00000 0.00000 0.00000 2.11338 A7 2.25797 -0.00000 0.00000 -0.00001 -0.00001 2.25796 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96360 A9 2.01088 0.00000 -0.00000 0.00001 0.00001 2.01089 A10 2.15053 -0.00000 0.00000 -0.00001 -0.00001 2.15052 A11 2.12175 -0.00000 0.00000 -0.00000 -0.00000 2.12175 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.21433 -0.00000 0.00000 -0.00002 -0.00002 2.21431 A14 2.14128 0.00000 -0.00000 0.00002 0.00001 2.14129 A15 1.96597 0.00000 0.00000 0.00000 0.00001 1.96598 A16 1.87674 0.00000 -0.00000 0.00001 0.00001 1.87675 A17 1.90430 -0.00000 0.00000 -0.00002 -0.00001 1.90428 A18 1.91818 -0.00000 -0.00000 -0.00000 -0.00000 1.91818 A19 1.88422 -0.00000 -0.00000 -0.00001 -0.00001 1.88421 A20 1.91425 0.00000 -0.00000 0.00001 0.00001 1.91425 A21 1.83061 0.00000 -0.00000 0.00002 0.00002 1.83063 A22 1.95420 -0.00000 -0.00000 0.00000 0.00000 1.95420 A23 1.95487 0.00000 -0.00000 0.00002 0.00001 1.95488 A24 1.93599 0.00000 0.00000 -0.00001 -0.00000 1.93599 A25 1.92313 -0.00000 0.00001 -0.00002 -0.00001 1.92312 A26 1.86631 -0.00000 0.00000 -0.00002 -0.00002 1.86629 A27 2.09741 -0.00000 -0.00001 -0.00000 -0.00001 2.09741 A28 2.12933 -0.00000 0.00000 -0.00001 -0.00001 2.12932 A29 2.05538 0.00000 0.00000 0.00001 0.00001 2.05540 A30 2.07332 -0.00000 0.00000 -0.00002 -0.00001 2.07331 A31 2.13551 0.00000 -0.00001 0.00003 0.00002 2.13553 A32 2.07324 -0.00000 0.00001 -0.00001 -0.00001 2.07324 A33 2.06208 -0.00000 0.00000 -0.00001 -0.00001 2.06208 A34 2.08779 -0.00000 0.00000 -0.00001 -0.00001 2.08778 A35 2.13241 0.00000 -0.00000 0.00001 0.00001 2.13242 A36 2.07571 -0.00000 -0.00000 -0.00001 -0.00001 2.07570 A37 2.06338 0.00000 -0.00000 0.00002 0.00002 2.06340 A38 2.14310 -0.00000 0.00000 -0.00001 -0.00001 2.14309 A39 2.07051 0.00000 0.00000 0.00001 0.00001 2.07052 A40 2.04333 0.00000 0.00000 0.00001 0.00001 2.04335 A41 2.08296 0.00000 0.00000 0.00001 0.00001 2.08297 A42 2.15625 -0.00000 -0.00000 -0.00001 -0.00001 2.15623 A43 2.23711 0.00000 -0.00000 0.00000 0.00000 2.23711 A44 2.03565 0.00000 -0.00000 0.00001 0.00001 2.03565 A45 2.01043 -0.00000 0.00000 -0.00001 -0.00001 2.01042 A46 1.96169 -0.00000 -0.00000 0.00000 -0.00000 1.96169 A47 2.19346 0.00000 -0.00000 0.00001 0.00001 2.19346 A48 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12698 A49 1.95372 -0.00000 -0.00000 -0.00001 -0.00001 1.95371 A50 2.09851 0.00000 0.00000 0.00000 0.00000 2.09852 A51 2.23093 0.00000 0.00000 0.00001 0.00001 2.23094 A52 1.99513 -0.00000 -0.00000 -0.00000 -0.00000 1.99513 A53 2.10080 0.00000 0.00000 -0.00001 -0.00000 2.10080 A54 2.18722 0.00000 -0.00000 0.00001 0.00000 2.18722 A55 2.12190 0.00000 0.00000 -0.00000 0.00000 2.12190 A56 2.08331 0.00000 -0.00000 0.00000 0.00000 2.08331 A57 2.07798 -0.00000 -0.00000 -0.00000 -0.00000 2.07798 A58 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A59 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A60 2.06851 -0.00000 -0.00000 -0.00000 -0.00000 2.06851 A61 2.09061 -0.00000 -0.00000 0.00000 -0.00000 2.09061 A62 2.09810 0.00000 0.00000 -0.00000 0.00000 2.09810 A63 2.09447 0.00000 0.00000 -0.00000 0.00000 2.09447 A64 2.09438 0.00000 0.00000 -0.00000 -0.00000 2.09438 A65 2.09390 0.00000 -0.00000 0.00000 0.00000 2.09391 A66 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A67 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A68 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A69 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A71 2.08044 0.00000 -0.00000 0.00000 0.00000 2.08045 A72 2.09574 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A73 3.14199 0.00000 -0.00000 0.00000 0.00000 3.14199 A74 3.14134 0.00000 -0.00006 0.00010 0.00004 3.14138 D1 -0.00691 0.00000 0.00001 0.00007 0.00008 -0.00683 D2 3.08596 0.00000 0.00000 0.00005 0.00005 3.08602 D3 0.00167 -0.00000 -0.00001 -0.00007 -0.00008 0.00159 D4 3.13723 0.00000 -0.00000 0.00001 0.00000 3.13723 D5 -2.91245 0.00000 -0.00002 0.00004 0.00003 -2.91242 D6 -0.81147 0.00000 -0.00002 0.00005 0.00003 -0.81144 D7 1.28491 -0.00000 -0.00002 0.00004 0.00002 1.28493 D8 0.00206 -0.00000 -0.00001 -0.00006 -0.00008 0.00198 D9 3.13615 0.00000 0.00000 0.00002 0.00002 3.13616 D10 -0.00399 0.00000 0.00000 0.00001 0.00002 -0.00398 D11 3.13785 0.00000 0.00001 0.00002 0.00003 3.13789 D12 -0.00315 -0.00000 -0.00001 -0.00008 -0.00009 -0.00324 D13 -3.12105 -0.00000 -0.00002 -0.00002 -0.00004 -3.12109 D14 0.00066 0.00000 0.00002 0.00009 0.00010 0.00076 D15 -3.13356 0.00000 -0.00000 0.00001 0.00001 -3.13355 D16 0.00474 0.00000 0.00000 0.00004 0.00005 0.00478 D17 -3.13710 0.00000 0.00000 0.00003 0.00003 -3.13707 D18 3.12008 0.00000 0.00001 -0.00001 -0.00001 3.12007 D19 -0.02176 -0.00000 0.00001 -0.00003 -0.00002 -0.02178 D20 1.78876 -0.00000 0.00001 -0.00010 -0.00009 1.78867 D21 -0.32723 -0.00000 0.00001 -0.00011 -0.00009 -0.32732 D22 -2.40228 -0.00000 0.00002 -0.00012 -0.00010 -2.40238 D23 -1.32394 0.00000 0.00001 -0.00004 -0.00003 -1.32397 D24 2.84326 -0.00000 0.00001 -0.00005 -0.00004 2.84322 D25 0.76821 -0.00000 0.00001 -0.00006 -0.00005 0.76816 D26 0.01046 -0.00000 -0.00000 -0.00006 -0.00006 0.01040 D27 -3.08453 -0.00000 0.00000 -0.00004 -0.00003 -3.08457 D28 -0.00936 -0.00000 -0.00000 0.00000 -0.00000 -0.00936 D29 3.14059 0.00000 -0.00000 0.00002 0.00001 3.14060 D30 1.13039 -0.00000 -0.00001 -0.00009 -0.00010 1.13029 D31 -0.98262 -0.00000 -0.00001 -0.00011 -0.00011 -0.98273 D32 -3.04586 0.00000 -0.00001 -0.00007 -0.00008 -3.04594 D33 -3.06059 -0.00000 -0.00001 -0.00008 -0.00009 -3.06068 D34 1.10959 -0.00000 -0.00001 -0.00009 -0.00010 1.10949 D35 -0.95365 0.00000 -0.00001 -0.00005 -0.00006 -0.95371 D36 -0.97332 -0.00000 -0.00002 -0.00007 -0.00008 -0.97340 D37 -3.08633 -0.00000 -0.00001 -0.00008 -0.00009 -3.08642 D38 1.13362 0.00000 -0.00002 -0.00004 -0.00006 1.13356 D39 -0.03734 -0.00000 0.00001 0.00001 0.00002 -0.03732 D40 -3.12844 -0.00000 0.00000 -0.00002 -0.00002 -3.12846 D41 2.00111 0.00000 0.00001 0.00003 0.00004 2.00115 D42 -1.08999 -0.00000 -0.00000 0.00001 0.00001 -1.08998 D43 -2.18469 0.00000 0.00002 -0.00000 0.00002 -2.18467 D44 1.00740 -0.00000 0.00001 -0.00003 -0.00002 1.00738 D45 0.12816 0.00000 0.00001 -0.00002 -0.00002 0.12814 D46 -3.01561 0.00000 0.00001 -0.00000 0.00001 -3.01561 D47 -1.90249 -0.00000 0.00001 -0.00005 -0.00004 -1.90254 D48 1.23692 -0.00000 0.00001 -0.00003 -0.00002 1.23690 D49 2.27509 -0.00000 -0.00000 -0.00002 -0.00002 2.27507 D50 -0.86868 -0.00000 -0.00000 0.00000 0.00000 -0.86868 D51 -3.11224 -0.00000 -0.00000 -0.00002 -0.00002 -3.11226 D52 -0.02185 -0.00000 0.00001 -0.00006 -0.00005 -0.02190 D53 -0.01904 0.00000 0.00001 0.00001 0.00002 -0.01902 D54 3.07135 0.00000 0.00002 -0.00003 -0.00002 3.07133 D55 0.04761 -0.00000 -0.00000 -0.00001 -0.00001 0.04759 D56 -3.13281 0.00000 0.00001 0.00003 0.00004 -3.13277 D57 -3.04466 -0.00000 -0.00001 -0.00003 -0.00005 -3.04470 D58 0.05812 -0.00000 -0.00000 0.00001 0.00000 0.05812 D59 -3.14081 0.00000 0.00001 0.00002 0.00003 -3.14078 D60 -0.04521 -0.00000 -0.00001 -0.00001 -0.00002 -0.04523 D61 0.05014 0.00000 -0.00000 0.00006 0.00006 0.05020 D62 -3.13745 -0.00000 -0.00001 0.00003 0.00001 -3.13744 D63 -3.11535 -0.00000 -0.00001 -0.00004 -0.00005 -3.11540 D64 0.07289 -0.00000 -0.00001 -0.00001 -0.00002 0.07288 D65 0.07290 -0.00000 0.00000 -0.00000 -0.00000 0.07290 D66 -3.02204 0.00000 0.00001 0.00003 0.00003 -3.02201 D67 -0.03416 0.00000 0.00000 0.00002 0.00002 -0.03414 D68 3.05853 -0.00000 -0.00000 -0.00001 -0.00001 3.05852 D69 3.07089 0.00000 0.00001 0.00002 0.00003 3.07092 D70 -0.03105 -0.00000 -0.00000 -0.00002 -0.00003 -0.03107 D71 0.06409 0.00000 0.00000 0.00008 0.00008 0.06417 D72 -3.13054 0.00000 -0.00001 0.00005 0.00005 -3.13050 D73 -3.07535 0.00000 0.00000 0.00005 0.00006 -3.07529 D74 0.01320 0.00000 -0.00001 0.00003 0.00002 0.01323 D75 0.00392 0.00000 0.00001 0.00006 0.00007 0.00399 D76 3.13668 0.00000 0.00001 0.00004 0.00005 3.13673 D77 -3.13107 -0.00000 0.00000 -0.00003 -0.00002 -3.13109 D78 0.00169 -0.00000 -0.00000 -0.00004 -0.00004 0.00165 D79 -3.08673 -0.00000 0.00002 -0.00022 -0.00019 -3.08693 D80 0.05482 -0.00000 0.00002 -0.00021 -0.00019 0.05463 D81 0.06419 -0.00000 0.00003 -0.00020 -0.00018 0.06402 D82 -3.07744 -0.00000 0.00002 -0.00019 -0.00017 -3.07761 D83 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D84 0.00678 -0.00000 0.00000 -0.00001 -0.00001 0.00677 D85 0.00220 -0.00000 0.00000 -0.00001 -0.00001 0.00220 D86 -3.13477 -0.00000 0.00000 -0.00002 -0.00002 -3.13479 D87 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00081 -0.00000 0.00000 -0.00001 -0.00000 -0.00082 D89 -0.00206 0.00000 -0.00000 0.00001 0.00000 -0.00205 D90 3.14074 0.00000 -0.00000 0.00000 0.00000 3.14074 D91 -0.00073 0.00000 -0.00000 0.00001 0.00000 -0.00073 D92 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D93 3.13635 0.00000 -0.00000 0.00002 0.00002 3.13637 D94 -0.00375 0.00000 -0.00000 0.00001 0.00001 -0.00374 D95 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D96 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13919 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00106 0.00000 -0.00000 0.00000 0.00000 0.00106 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D102 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000838 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-3.001817D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174012 5.334526 7.729082 2 9 0 -0.348707 7.451617 1.364192 3 9 0 2.902444 10.173323 4.809079 4 8 0 2.667989 5.922903 5.013865 5 1 0 1.719700 5.727394 4.968458 6 7 0 5.256909 6.048186 1.669687 7 7 0 4.961221 8.128806 2.529774 8 7 0 4.756257 7.179196 3.487115 9 7 0 1.852210 7.721391 8.754107 10 7 0 -0.048302 9.150248 16.000780 11 6 0 5.257434 7.397814 1.466174 12 6 0 4.934334 5.951169 2.950762 13 6 0 4.375547 7.546885 4.836899 14 6 0 2.856277 7.325686 5.113744 15 6 0 1.976936 8.111789 4.076762 16 6 0 1.169356 7.415702 3.167037 17 6 0 0.429892 8.139069 2.238608 18 6 0 0.424523 9.537170 2.217322 19 6 0 1.250069 10.225651 3.096804 20 6 0 2.011054 9.506990 3.982834 21 6 0 2.500264 7.840783 6.461589 22 6 0 2.167718 7.118260 7.591745 23 6 0 1.758690 5.493149 9.362802 24 6 0 1.629403 6.843486 9.744480 25 6 0 1.271583 7.317663 11.095133 26 6 0 1.096353 6.424772 12.166048 27 6 0 0.757019 6.891283 13.429457 28 6 0 0.587401 8.269703 13.642124 29 6 0 0.762254 9.171878 12.578117 30 6 0 1.101127 8.695203 11.319597 31 6 0 0.236737 8.755340 14.943702 32 1 0 5.488043 7.853080 0.512647 33 1 0 4.819827 5.042759 3.522992 34 1 0 1.136487 6.334209 3.131102 35 1 0 -0.263604 10.039561 1.538069 36 1 0 2.499969 8.917732 6.585815 37 1 0 1.619893 4.614601 9.976884 38 1 0 1.226906 5.357934 12.026205 39 1 0 0.624420 6.195838 14.250249 40 1 0 0.631706 10.235410 12.743008 41 1 0 1.236422 9.385569 10.495933 42 1 0 4.627924 8.595273 4.974192 43 1 0 4.939301 6.936999 5.546025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166451 0.000000 3 F 5.698333 5.463050 0.000000 4 O 2.821809 4.975695 4.261805 0.000000 5 H 2.825206 4.499110 4.603322 0.969298 0.000000 6 N 6.835923 5.786698 5.693509 4.231044 4.847334 7 N 6.527583 5.478367 3.689695 4.036784 4.713960 8 N 5.297650 5.535492 3.761517 2.875778 3.677334 9 N 2.617510 7.715417 4.762164 4.229594 4.280738 10 N 9.376534 14.737887 11.619283 11.768869 11.685627 11 C 7.279332 5.607327 4.942109 4.633217 5.250891 12 C 5.552654 5.716561 5.040685 3.064883 3.801979 13 C 4.255116 5.864073 3.011476 2.363131 3.222015 14 C 3.357112 4.934260 2.864261 1.418883 1.966584 15 C 4.592545 3.633522 2.375453 2.479302 2.558638 16 C 5.113989 2.357129 3.647516 2.808046 2.529502 17 C 6.407240 1.357722 4.105975 4.197919 3.864177 18 C 7.148596 2.382278 3.641701 5.090847 4.874487 19 C 6.799616 3.640507 2.380119 4.919274 4.894686 20 C 5.609847 4.080480 1.386094 3.786854 3.916846 21 C 2.827421 5.852482 2.886742 2.408797 2.702801 22 C 1.789025 6.725023 4.197197 2.885240 3.002809 23 C 1.693131 8.500264 6.629374 4.463716 4.400755 24 C 2.575925 8.632032 6.088237 4.929995 4.905527 25 C 4.009677 9.865825 7.094292 6.393523 6.345543 26 C 4.694321 10.946356 8.452135 7.340002 7.258112 27 C 6.076647 12.128777 9.470246 8.683994 8.594759 28 C 6.789452 12.340712 9.327694 9.180587 9.109221 29 C 6.342829 11.399371 8.120423 8.450182 8.407620 30 C 5.033590 10.136992 6.914942 7.064203 7.037576 31 C 8.216188 13.654506 10.574841 10.608268 10.529631 32 H 8.330837 5.912187 5.525231 5.651481 6.210732 33 H 4.977616 6.097275 5.626106 2.761840 3.488393 34 H 4.818427 2.564444 4.546758 2.461599 2.020950 35 H 8.149108 2.595175 4.554257 6.133700 5.856265 36 H 3.775272 6.126157 2.212529 3.386482 3.661000 37 H 2.424449 9.279144 7.697437 5.238484 5.131530 38 H 4.400320 10.979280 8.836419 7.181143 7.084570 39 H 6.757862 12.983621 10.495021 9.463691 9.357922 40 H 7.178915 11.755346 8.252717 9.082060 9.052599 41 H 4.994546 9.467919 5.978000 6.640219 6.645959 42 H 4.923777 6.253552 2.344096 3.314284 4.084425 43 H 3.870463 6.761331 3.894313 2.543706 3.487486 6 7 8 9 10 6 N 0.000000 7 N 2.270718 0.000000 8 N 2.198381 1.363917 0.000000 9 N 8.036205 6.969523 6.038930 0.000000 10 N 15.593213 14.408562 13.548456 7.626785 0.000000 11 C 1.364886 1.324136 2.093603 8.050727 15.571661 12 C 1.324621 2.218120 1.351827 6.805290 14.330517 13 C 3.613050 2.450402 1.449846 4.662853 12.115009 14 C 4.388231 3.428219 2.505455 3.796969 11.414603 15 C 4.561874 3.361461 2.990324 4.695266 12.139283 16 C 4.562921 3.910608 3.608912 5.636940 13.007548 17 C 5.291083 4.540686 4.604081 6.682004 13.807554 18 C 5.985388 4.760540 5.092773 6.932886 13.796992 19 C 5.961765 4.300108 4.661178 6.216026 13.013641 20 C 5.277267 3.565706 3.633250 5.096924 12.198329 21 C 5.811612 4.647412 3.791399 2.385344 9.960223 22 C 6.764535 5.869276 4.853064 1.346996 8.930375 23 C 8.469334 7.993320 6.808220 2.311778 7.791171 24 C 8.887834 8.050157 7.003180 1.342087 6.875837 25 C 10.311811 9.361451 8.369234 2.445512 5.400540 26 C 11.297152 10.521345 9.449229 3.727450 4.841862 27 C 12.619510 11.747760 10.720400 4.873132 3.516129 28 C 13.041422 11.942967 11.031445 5.078691 2.596678 29 C 12.204640 10.940225 10.127644 4.232608 3.517398 30 C 10.835035 9.616762 8.775308 2.845026 4.841666 31 C 14.447502 13.297327 12.416267 6.479961 1.163878 32 H 2.156340 2.102942 3.136413 9.008789 16.498970 33 H 2.153292 3.245021 2.137684 6.583797 14.009473 34 H 4.381258 4.267407 3.734098 5.835642 13.227335 35 H 6.813550 5.650952 6.097497 7.869040 14.491626 36 H 6.324819 4.809536 4.208953 2.559749 9.756501 37 H 9.181099 8.886707 7.650558 3.346834 7.722842 38 H 11.134399 10.573790 9.417504 4.084551 5.639596 39 H 13.407173 12.645700 11.570831 5.834583 3.499351 40 H 12.709988 11.291263 10.584136 4.870447 3.500438 41 H 10.256952 8.883314 8.147444 2.486492 5.657670 42 H 4.219363 2.510748 2.057460 4.770326 11.990026 43 H 3.989594 3.243247 2.081172 4.520751 11.793072 11 12 13 14 15 11 C 0.000000 12 C 2.097898 0.000000 13 C 3.487368 2.532995 0.000000 14 C 4.367553 3.299410 1.560049 0.000000 15 C 4.252834 3.831756 2.578810 1.570519 0.000000 16 C 4.427825 4.045576 3.617362 2.577494 1.401543 17 C 4.944823 5.058070 4.761302 3.849071 2.402686 18 C 5.338361 5.808247 5.141401 4.381022 2.810554 19 C 5.168616 5.645027 4.469041 3.880431 2.440710 20 C 4.617487 4.717478 3.187831 2.598354 1.398775 21 C 5.722970 4.671322 2.498536 1.486189 2.456566 22 C 6.866375 5.527656 3.556318 2.580238 3.657677 23 C 8.844528 7.169989 5.616900 4.755774 5.903145 24 C 9.055398 7.607457 5.667488 4.814712 5.818281 25 C 10.421626 9.034037 6.989466 6.187757 7.098288 26 C 11.521662 9.993792 8.107322 7.324204 8.310114 27 C 12.791811 11.319753 9.346422 8.587588 9.510559 28 C 13.069933 11.771858 9.612726 8.875372 9.667052 29 C 12.117311 10.975663 8.696146 7.969330 8.652877 30 C 10.772560 9.605238 7.352947 6.593083 7.318884 31 C 14.446247 13.181859 10.988066 10.272974 11.024193 32 H 1.081508 3.141379 4.475551 5.326765 5.009762 33 H 3.157259 1.079708 2.862584 3.405551 4.219909 34 H 4.570060 3.821372 3.856402 2.805633 2.181838 35 H 6.120936 6.762338 6.214293 5.466647 3.896317 36 H 6.010365 5.285853 2.907872 2.197398 2.686718 37 H 9.664893 7.882786 6.527738 5.703399 6.867986 38 H 11.485665 9.821436 8.148102 7.369465 8.446295 39 H 13.650719 12.096016 10.222888 9.472775 10.440306 40 H 12.514643 11.521953 9.151561 8.462912 9.023482 41 H 10.082472 9.077403 6.727520 5.986234 6.586093 42 H 3.759838 3.343567 1.087042 2.184046 2.840224 43 H 4.118099 2.776198 1.092080 2.162622 3.509198 16 17 18 19 20 16 C 0.000000 17 C 1.389982 0.000000 18 C 2.440771 1.398273 0.000000 19 C 2.811985 2.400628 1.388892 0.000000 20 C 2.397387 2.722794 2.373821 1.371358 0.000000 21 C 3.578559 4.712642 5.019983 4.309566 3.026516 22 C 4.545684 5.719980 6.146078 5.540979 4.330682 23 C 6.513910 7.714969 8.318172 7.868799 6.717042 24 C 6.618295 7.710738 8.084910 7.468235 6.358967 25 C 7.929362 8.934271 9.190172 8.510590 7.478286 26 C 9.053699 10.096388 10.445838 9.834709 8.792140 27 C 10.284080 11.264950 11.524896 10.868525 9.881963 28 C 10.525941 11.405352 11.496047 10.745633 9.841724 29 C 9.582188 10.396279 10.372732 9.552157 8.691990 30 C 8.252637 9.122730 9.166139 8.365332 7.437409 31 C 11.889250 12.721499 12.751756 11.980720 11.128962 32 H 5.088038 5.352160 5.601902 5.501579 5.183345 33 H 4.368466 5.523433 6.420530 6.307708 5.294338 34 H 1.082589 2.133857 3.406002 3.893250 3.399537 35 H 3.404636 2.140925 1.089633 2.180708 3.381505 36 H 3.964173 4.877474 4.875952 3.930153 2.713258 37 H 7.377206 8.585971 9.266682 8.885727 7.747070 38 H 9.095195 10.206224 10.692241 10.170025 9.084347 39 H 11.163450 12.169368 12.489827 11.875612 10.876869 40 H 9.996952 10.713440 10.550854 9.666009 8.897968 41 H 7.589308 8.389736 8.319709 7.446679 6.560125 42 H 4.076627 5.031403 5.114302 4.194356 2.943132 43 H 4.483439 5.720031 6.182586 5.515827 4.197982 21 22 23 24 25 21 C 0.000000 22 C 1.381983 0.000000 23 C 3.805043 2.438223 0.000000 24 C 3.539826 2.235968 1.409185 0.000000 25 C 4.822141 3.621678 2.562635 1.475515 0.000000 26 C 6.042921 4.749000 3.027342 2.514648 1.405282 27 C 7.245111 6.010031 4.415406 3.787135 2.428094 28 C 7.443325 6.358484 5.233906 4.279193 2.803863 29 C 6.496492 5.572844 4.986400 3.768668 2.428326 30 C 5.127168 4.185839 3.809801 2.487755 1.406078 31 C 8.826449 7.775603 6.641136 5.711972 4.236662 32 H 6.657093 7.853543 9.889518 10.056595 11.404131 33 H 4.673828 5.281679 6.608842 7.219995 8.666173 34 H 3.901513 4.644944 6.318908 6.651247 8.025660 35 H 6.059261 7.147889 9.272862 9.007971 10.054999 36 H 1.084090 2.088153 4.470897 3.877827 4.939950 37 H 4.851866 3.501044 1.080837 2.240989 2.945903 38 H 6.225024 4.862953 2.719337 2.752297 2.170122 39 H 8.178499 6.896978 5.066308 4.661694 3.410581 40 H 6.977246 6.213813 5.931688 4.635916 3.411478 41 H 4.501065 3.800304 4.087503 2.679795 2.153256 42 H 2.703431 3.884039 6.092255 5.900469 7.096706 43 H 2.757533 3.449565 5.173855 5.347073 6.662557 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416941 1.405005 0.000000 29 C 2.797859 2.434321 1.405917 0.000000 30 C 2.423089 2.797150 2.416422 1.387778 0.000000 31 C 3.726373 2.457304 1.432800 2.458793 3.726248 32 H 12.535100 13.789547 14.020450 13.024894 11.693774 33 H 9.511920 10.865611 11.433435 10.747503 9.378493 34 H 9.035488 10.320389 10.701832 9.871095 8.522147 35 H 11.307967 12.343355 12.262330 11.121507 9.967350 36 H 6.270884 7.347095 7.339574 6.244352 4.941151 37 H 2.888468 4.224700 5.278238 5.317023 4.327044 38 H 1.083856 2.130979 3.390953 3.881582 3.413573 39 H 2.149192 1.083940 2.161505 3.416407 3.881082 40 H 3.881977 3.416153 2.162030 1.084128 2.149114 41 H 3.402238 3.880316 3.400721 2.146158 1.083205 42 H 8.300955 9.454046 9.568953 8.549594 7.260334 43 H 7.671723 8.924241 9.287731 8.478958 7.152412 31 32 33 34 35 31 C 0.000000 32 H 15.383291 0.000000 33 H 12.853817 4.172121 0.000000 34 H 12.091689 5.300879 3.922807 0.000000 35 H 13.476296 6.238079 7.399272 4.269385 0.000000 36 H 8.660420 6.851674 5.456926 4.524237 5.863069 37 H 6.612725 10.724836 7.216344 7.074988 10.207416 38 H 4.586349 12.527771 9.236506 8.948974 11.581893 39 H 2.679968 14.667071 11.576056 11.131791 13.310233 40 H 2.681355 13.373153 11.380364 10.385707 11.242357 41 H 4.602088 10.958594 8.962293 7.972547 9.106102 42 H 10.894920 4.603915 3.842286 4.549673 6.149793 43 H 10.664746 5.145407 2.774001 4.544954 7.263596 36 37 38 39 40 36 H 0.000000 37 H 5.548948 0.000000 38 H 6.625005 2.215107 0.000000 39 H 8.346852 4.664003 2.451824 0.000000 40 H 6.567930 6.342038 4.965666 4.311609 0.000000 41 H 4.135752 4.814415 4.308557 4.964254 2.477349 42 H 2.688773 7.065474 8.472200 10.384149 8.888999 43 H 3.309805 6.003708 7.633351 9.743255 9.012850 41 42 43 41 H 0.000000 42 H 6.528129 0.000000 43 H 6.648939 1.781522 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100059 0.0578072 0.0546135 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7206167834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000179 -0.000093 0.000055 Rot= 1.000000 0.000001 -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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1992. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2929 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2929 230. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233853 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005138 0.000001829 -0.000002813 2 9 -0.000001589 0.000001714 -0.000000586 3 9 -0.000000412 0.000000537 -0.000001653 4 8 -0.000002246 0.000003826 0.000000650 5 1 0.000000905 0.000001326 0.000000277 6 7 0.000003441 0.000001172 0.000001205 7 7 0.000008247 -0.000001393 0.000001913 8 7 -0.000004337 -0.000000279 -0.000001180 9 7 -0.000001805 -0.000000149 -0.000000723 10 7 0.000001267 -0.000000425 0.000001833 11 6 -0.000009647 -0.000001195 -0.000005528 12 6 -0.000001175 -0.000001206 0.000001266 13 6 0.000000581 -0.000002240 -0.000001057 14 6 0.000000202 -0.000003753 0.000000682 15 6 -0.000002847 0.000003509 -0.000003137 16 6 -0.000000065 0.000001019 0.000001074 17 6 0.000000833 0.000001307 0.000001500 18 6 0.000000433 0.000003851 0.000000484 19 6 0.000000985 0.000001059 0.000000253 20 6 0.000001912 0.000000274 0.000003251 21 6 -0.000000048 0.000001144 0.000000032 22 6 0.000001793 -0.000002604 0.000000056 23 6 0.000003197 0.000000494 0.000003033 24 6 -0.000002278 -0.000001928 -0.000001822 25 6 0.000000215 -0.000000474 0.000000065 26 6 -0.000000890 -0.000000989 0.000000220 27 6 0.000000315 -0.000001668 0.000000769 28 6 0.000000559 -0.000000039 0.000001323 29 6 0.000001323 -0.000000096 0.000000708 30 6 0.000002430 -0.000000179 0.000000724 31 6 0.000002809 -0.000001336 -0.000001756 32 1 -0.000000507 -0.000000191 -0.000000127 33 1 -0.000001466 -0.000000392 -0.000001347 34 1 -0.000000873 0.000001818 0.000000101 35 1 0.000001485 0.000002343 0.000001312 36 1 0.000001106 -0.000001004 0.000000383 37 1 -0.000000409 -0.000000296 -0.000001152 38 1 -0.000001403 0.000000394 -0.000000118 39 1 0.000000074 -0.000000354 -0.000000513 40 1 0.000002311 -0.000000889 0.000000590 41 1 0.000001367 -0.000000503 0.000000618 42 1 0.000000207 -0.000002568 0.000000318 43 1 -0.000000860 -0.000001462 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009647 RMS 0.000002013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004639 RMS 0.000001100 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= -2.39D-09 DEPred=-3.00D-09 R= 7.96D-01 Trust test= 7.96D-01 RLast= 5.89D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00386 0.00799 0.00980 0.01089 Eigenvalues --- 0.01160 0.01457 0.01492 0.01602 0.01731 Eigenvalues --- 0.01738 0.01761 0.01934 0.02011 0.02018 Eigenvalues --- 0.02019 0.02073 0.02084 0.02096 0.02127 Eigenvalues --- 0.02129 0.02142 0.02161 0.02165 0.02196 Eigenvalues --- 0.02229 0.02245 0.02297 0.02354 0.02406 Eigenvalues --- 0.02444 0.02455 0.03383 0.03870 0.04678 Eigenvalues --- 0.05480 0.06148 0.06644 0.06844 0.07646 Eigenvalues --- 0.07916 0.08268 0.09407 0.11955 0.12876 Eigenvalues --- 0.15577 0.15700 0.15883 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16010 0.16062 0.16076 Eigenvalues --- 0.16212 0.17863 0.20047 0.21132 0.22032 Eigenvalues --- 0.22415 0.23000 0.23062 0.23641 0.23742 Eigenvalues --- 0.23900 0.24035 0.24228 0.24736 0.24971 Eigenvalues --- 0.25015 0.25089 0.25113 0.25671 0.25779 Eigenvalues --- 0.26505 0.27297 0.31229 0.32798 0.33499 Eigenvalues --- 0.34362 0.34741 0.35000 0.35075 0.35306 Eigenvalues --- 0.35365 0.35393 0.35514 0.35550 0.35646 Eigenvalues --- 0.35875 0.35942 0.36083 0.37858 0.38498 Eigenvalues --- 0.38889 0.39538 0.40729 0.41168 0.41911 Eigenvalues --- 0.42465 0.43191 0.44281 0.44781 0.44877 Eigenvalues --- 0.45287 0.45833 0.46133 0.46163 0.47691 Eigenvalues --- 0.48141 0.49612 0.50497 0.50709 0.51876 Eigenvalues --- 0.52489 0.53313 0.53658 0.54492 0.55182 Eigenvalues --- 0.58716 0.64641 1.25758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.57004654D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45144319D-03 Quartic linear search produced a step of -0.14809. Iteration 1 RMS(Cart)= 0.00028351 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 3.38077 -0.00000 0.00000 -0.00003 -0.00003 3.38074 R2 3.19955 0.00000 -0.00000 0.00002 0.00002 3.19957 R3 2.56572 0.00000 -0.00000 0.00000 0.00000 2.56573 R4 2.61934 -0.00000 0.00000 -0.00004 -0.00003 2.61931 R5 1.83171 -0.00000 -0.00000 0.00001 0.00001 1.83171 R6 2.68130 -0.00000 0.00000 -0.00002 -0.00001 2.68129 R7 2.57926 -0.00000 0.00000 -0.00001 -0.00001 2.57925 R8 2.50317 0.00000 -0.00000 0.00000 0.00000 2.50318 R9 2.57743 0.00000 0.00000 -0.00001 -0.00000 2.57743 R10 2.50225 0.00000 -0.00000 0.00000 0.00000 2.50226 R11 2.55458 -0.00000 -0.00000 -0.00000 -0.00000 2.55458 R12 2.73981 0.00000 -0.00000 0.00000 0.00000 2.73981 R13 2.54545 0.00000 -0.00000 0.00001 0.00000 2.54546 R14 2.53618 0.00000 -0.00000 0.00001 0.00000 2.53618 R15 2.19941 0.00000 0.00000 -0.00000 -0.00000 2.19941 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94806 0.00000 -0.00000 0.00002 0.00001 2.94808 R19 2.05421 -0.00000 -0.00000 0.00000 -0.00000 2.05421 R20 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R21 2.96785 0.00000 -0.00000 0.00002 0.00002 2.96787 R22 2.80849 0.00000 0.00000 -0.00001 -0.00001 2.80848 R23 2.64853 -0.00000 -0.00000 0.00001 0.00001 2.64854 R24 2.64330 0.00000 0.00000 -0.00001 -0.00001 2.64330 R25 2.62668 -0.00000 0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64235 0.00000 0.00000 -0.00000 -0.00000 2.64235 R28 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62462 R29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R30 2.59149 0.00000 -0.00000 0.00002 0.00001 2.59150 R31 2.61157 0.00000 -0.00000 0.00001 0.00001 2.61158 R32 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R33 2.66297 -0.00000 -0.00000 0.00001 0.00001 2.66298 R34 2.04249 -0.00000 0.00000 -0.00000 0.00000 2.04249 R35 2.78832 0.00000 -0.00000 0.00000 0.00000 2.78832 R36 2.65560 0.00000 -0.00000 0.00001 0.00001 2.65560 R37 2.65710 -0.00000 -0.00000 0.00000 0.00000 2.65710 R38 2.62460 0.00000 0.00000 -0.00001 -0.00001 2.62459 R39 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 0.00000 -0.00000 -0.00000 -0.00000 2.65507 R41 2.04835 -0.00000 -0.00000 0.00000 0.00000 2.04835 R42 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65679 R43 2.70760 -0.00000 -0.00000 0.00000 0.00000 2.70760 R44 2.62252 0.00000 0.00000 -0.00000 -0.00000 2.62252 R45 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04871 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 -0.00000 0.00001 0.00001 1.55060 A2 1.90979 -0.00000 -0.00000 -0.00000 -0.00000 1.90979 A3 1.78925 0.00000 0.00000 -0.00001 -0.00001 1.78924 A4 1.78550 0.00000 0.00000 -0.00001 -0.00000 1.78549 A5 1.91154 -0.00000 -0.00000 0.00000 0.00000 1.91155 A6 2.11338 0.00000 -0.00000 0.00001 0.00001 2.11339 A7 2.25796 -0.00000 0.00000 -0.00001 -0.00001 2.25795 A8 1.96360 0.00000 -0.00000 0.00000 0.00000 1.96360 A9 2.01089 -0.00000 -0.00000 0.00001 0.00001 2.01090 A10 2.15052 0.00000 0.00000 -0.00001 -0.00000 2.15051 A11 2.12175 0.00000 0.00000 -0.00000 -0.00000 2.12175 A12 1.92758 -0.00000 -0.00000 0.00000 0.00000 1.92758 A13 2.21431 -0.00000 0.00000 -0.00002 -0.00002 2.21429 A14 2.14129 0.00000 -0.00000 0.00002 0.00002 2.14131 A15 1.96598 0.00000 -0.00000 0.00001 0.00001 1.96599 A16 1.87675 -0.00000 -0.00000 0.00001 0.00001 1.87676 A17 1.90428 -0.00000 0.00000 -0.00002 -0.00002 1.90427 A18 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A19 1.88421 0.00000 0.00000 -0.00001 -0.00000 1.88421 A20 1.91425 0.00000 -0.00000 0.00001 0.00001 1.91426 A21 1.83063 -0.00000 -0.00000 0.00002 0.00002 1.83065 A22 1.95420 0.00000 -0.00000 0.00000 0.00000 1.95420 A23 1.95488 -0.00000 -0.00000 0.00000 -0.00000 1.95488 A24 1.93599 0.00000 0.00000 0.00000 0.00000 1.93599 A25 1.92312 0.00000 0.00000 -0.00001 -0.00000 1.92312 A26 1.86629 -0.00000 0.00000 -0.00002 -0.00002 1.86627 A27 2.09741 -0.00000 0.00000 -0.00001 -0.00001 2.09740 A28 2.12932 0.00000 0.00000 -0.00000 -0.00000 2.12932 A29 2.05540 0.00000 -0.00000 0.00002 0.00001 2.05541 A30 2.07331 0.00000 0.00000 -0.00001 -0.00001 2.07329 A31 2.13553 -0.00000 -0.00000 0.00003 0.00003 2.13556 A32 2.07324 0.00000 0.00000 -0.00002 -0.00002 2.07322 A33 2.06208 -0.00000 0.00000 -0.00001 -0.00001 2.06207 A34 2.08778 0.00000 0.00000 -0.00001 -0.00001 2.08777 A35 2.13242 -0.00000 -0.00000 0.00001 0.00001 2.13243 A36 2.07570 -0.00000 0.00000 -0.00001 -0.00001 2.07569 A37 2.06340 0.00000 -0.00000 0.00002 0.00002 2.06342 A38 2.14309 -0.00000 0.00000 -0.00002 -0.00001 2.14307 A39 2.07052 0.00000 -0.00000 0.00001 0.00001 2.07053 A40 2.04335 0.00000 -0.00000 0.00002 0.00001 2.04336 A41 2.08297 -0.00000 -0.00000 0.00000 0.00000 2.08297 A42 2.15623 -0.00000 0.00000 -0.00002 -0.00002 2.15621 A43 2.23711 -0.00000 -0.00000 -0.00000 -0.00000 2.23711 A44 2.03565 0.00000 -0.00000 0.00002 0.00001 2.03567 A45 2.01042 0.00000 0.00000 -0.00001 -0.00001 2.01041 A46 1.96169 -0.00000 0.00000 0.00000 0.00000 1.96169 A47 2.19346 -0.00000 -0.00000 0.00001 0.00001 2.19347 A48 2.12698 0.00000 0.00000 -0.00001 -0.00001 2.12698 A49 1.95371 -0.00000 0.00000 -0.00001 -0.00001 1.95370 A50 2.09852 -0.00000 -0.00000 -0.00000 -0.00000 2.09852 A51 2.23094 0.00000 -0.00000 0.00001 0.00001 2.23095 A52 1.99513 -0.00000 0.00000 -0.00000 -0.00000 1.99513 A53 2.10080 -0.00000 0.00000 -0.00001 -0.00001 2.10079 A54 2.18722 0.00000 -0.00000 0.00001 0.00001 2.18723 A55 2.12190 0.00000 -0.00000 0.00000 0.00000 2.12190 A56 2.08331 -0.00000 -0.00000 0.00000 0.00000 2.08331 A57 2.07798 -0.00000 0.00000 -0.00001 -0.00001 2.07797 A58 2.10629 0.00000 -0.00000 0.00001 0.00000 2.10630 A59 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A60 2.06851 -0.00000 0.00000 -0.00000 -0.00000 2.06850 A61 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A62 2.09810 0.00000 -0.00000 0.00000 0.00000 2.09810 A63 2.09447 0.00000 -0.00000 -0.00000 -0.00000 2.09447 A64 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A65 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A66 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A67 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A68 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10701 0.00000 0.00000 -0.00000 0.00000 2.10701 A71 2.08045 -0.00000 -0.00000 0.00000 0.00000 2.08045 A72 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A73 3.14199 -0.00000 -0.00000 0.00000 0.00000 3.14199 A74 3.14138 -0.00000 -0.00001 -0.00005 -0.00005 3.14133 D1 -0.00683 -0.00000 -0.00001 -0.00005 -0.00006 -0.00689 D2 3.08602 -0.00000 -0.00001 -0.00002 -0.00003 3.08598 D3 0.00159 0.00000 0.00001 0.00006 0.00007 0.00167 D4 3.13723 0.00000 -0.00000 0.00006 0.00006 3.13730 D5 -2.91242 -0.00000 -0.00000 0.00006 0.00005 -2.91237 D6 -0.81144 0.00000 -0.00001 0.00008 0.00007 -0.81137 D7 1.28493 -0.00000 -0.00000 0.00005 0.00005 1.28498 D8 0.00198 0.00000 0.00001 0.00006 0.00007 0.00205 D9 3.13616 -0.00000 -0.00000 -0.00000 -0.00001 3.13616 D10 -0.00398 -0.00000 -0.00000 -0.00003 -0.00003 -0.00401 D11 3.13789 -0.00000 -0.00000 -0.00001 -0.00002 3.13787 D12 -0.00324 0.00000 0.00001 0.00003 0.00005 -0.00319 D13 -3.12109 0.00000 0.00001 0.00007 0.00007 -3.12101 D14 0.00076 -0.00000 -0.00002 -0.00006 -0.00007 0.00069 D15 -3.13355 -0.00000 -0.00000 0.00000 0.00000 -3.13355 D16 0.00478 -0.00000 -0.00001 -0.00000 -0.00001 0.00478 D17 -3.13707 -0.00000 -0.00000 -0.00002 -0.00002 -3.13709 D18 3.12007 -0.00000 0.00000 -0.00004 -0.00004 3.12003 D19 -0.02178 -0.00000 0.00000 -0.00006 -0.00006 -0.02183 D20 1.78867 -0.00000 0.00001 -0.00016 -0.00015 1.78852 D21 -0.32732 -0.00000 0.00001 -0.00017 -0.00016 -0.32748 D22 -2.40238 0.00000 0.00002 -0.00018 -0.00016 -2.40254 D23 -1.32397 -0.00000 0.00000 -0.00012 -0.00011 -1.32409 D24 2.84322 -0.00000 0.00001 -0.00013 -0.00012 2.84310 D25 0.76816 -0.00000 0.00001 -0.00013 -0.00012 0.76804 D26 0.01040 0.00000 0.00001 0.00003 0.00004 0.01044 D27 -3.08457 0.00000 0.00000 -0.00000 0.00000 -3.08456 D28 -0.00936 0.00000 0.00000 0.00002 0.00002 -0.00934 D29 3.14060 -0.00000 -0.00000 -0.00001 -0.00001 3.14059 D30 1.13029 0.00000 0.00002 0.00001 0.00002 1.13031 D31 -0.98273 0.00000 0.00002 -0.00001 0.00001 -0.98273 D32 -3.04594 -0.00000 0.00001 0.00002 0.00003 -3.04591 D33 -3.06068 0.00000 0.00001 0.00002 0.00004 -3.06064 D34 1.10949 0.00000 0.00001 0.00001 0.00002 1.10951 D35 -0.95371 -0.00000 0.00001 0.00003 0.00004 -0.95367 D36 -0.97340 0.00000 0.00001 0.00003 0.00004 -0.97336 D37 -3.08642 0.00000 0.00001 0.00001 0.00002 -3.08640 D38 1.13356 -0.00000 0.00001 0.00004 0.00005 1.13360 D39 -0.03732 -0.00000 -0.00000 -0.00000 -0.00000 -0.03733 D40 -3.12846 -0.00000 0.00000 -0.00005 -0.00004 -3.12850 D41 2.00115 -0.00000 -0.00001 0.00003 0.00002 2.00117 D42 -1.08998 -0.00000 -0.00000 -0.00002 -0.00002 -1.09000 D43 -2.18467 0.00000 -0.00000 0.00001 0.00001 -2.18466 D44 1.00738 0.00000 0.00000 -0.00003 -0.00003 1.00735 D45 0.12814 -0.00000 0.00000 -0.00012 -0.00012 0.12803 D46 -3.01561 -0.00000 -0.00000 -0.00007 -0.00007 -3.01567 D47 -1.90254 -0.00000 0.00001 -0.00014 -0.00013 -1.90267 D48 1.23690 0.00000 0.00000 -0.00009 -0.00009 1.23682 D49 2.27507 -0.00000 0.00000 -0.00013 -0.00012 2.27494 D50 -0.86868 -0.00000 -0.00000 -0.00007 -0.00007 -0.86876 D51 -3.11226 -0.00000 0.00000 -0.00003 -0.00003 -3.11228 D52 -0.02190 -0.00000 0.00001 -0.00007 -0.00007 -0.02197 D53 -0.01902 0.00000 -0.00000 0.00001 0.00001 -0.01901 D54 3.07133 0.00000 0.00000 -0.00003 -0.00003 3.07130 D55 0.04759 0.00000 0.00000 0.00001 0.00001 0.04761 D56 -3.13277 -0.00000 -0.00001 0.00005 0.00005 -3.13272 D57 -3.04470 0.00000 0.00001 -0.00003 -0.00003 -3.04473 D58 0.05812 -0.00000 -0.00000 0.00001 0.00001 0.05813 D59 -3.14078 -0.00000 -0.00000 0.00002 0.00002 -3.14076 D60 -0.04523 -0.00000 0.00000 -0.00002 -0.00002 -0.04525 D61 0.05020 0.00000 -0.00001 0.00007 0.00006 0.05026 D62 -3.13744 0.00000 -0.00000 0.00003 0.00002 -3.13742 D63 -3.11540 -0.00000 0.00001 -0.00005 -0.00004 -3.11544 D64 0.07288 -0.00000 0.00000 -0.00001 -0.00001 0.07287 D65 0.07290 -0.00000 0.00000 -0.00000 -0.00000 0.07289 D66 -3.02201 -0.00000 -0.00000 0.00003 0.00003 -3.02198 D67 -0.03414 0.00000 -0.00000 0.00003 0.00002 -0.03412 D68 3.05852 0.00000 0.00000 -0.00001 -0.00001 3.05851 D69 3.07092 -0.00000 -0.00000 0.00001 0.00001 3.07093 D70 -0.03107 0.00000 0.00000 -0.00003 -0.00003 -0.03110 D71 0.06417 -0.00000 -0.00001 0.00005 0.00004 0.06421 D72 -3.13050 0.00000 -0.00001 0.00008 0.00008 -3.13042 D73 -3.07529 -0.00000 -0.00001 0.00000 -0.00001 -3.07530 D74 0.01323 0.00000 -0.00000 0.00003 0.00003 0.01326 D75 0.00399 -0.00000 -0.00001 -0.00006 -0.00007 0.00392 D76 3.13673 -0.00000 -0.00001 -0.00003 -0.00004 3.13669 D77 -3.13109 -0.00000 0.00000 -0.00007 -0.00006 -3.13115 D78 0.00165 0.00000 0.00001 -0.00003 -0.00003 0.00162 D79 -3.08693 -0.00000 0.00003 -0.00039 -0.00036 -3.08728 D80 0.05463 -0.00000 0.00003 -0.00038 -0.00035 0.05428 D81 0.06402 -0.00000 0.00003 -0.00042 -0.00039 0.06362 D82 -3.07761 -0.00000 0.00002 -0.00041 -0.00038 -3.07800 D83 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D84 0.00677 -0.00000 0.00000 -0.00003 -0.00003 0.00674 D85 0.00220 -0.00000 0.00000 -0.00001 -0.00001 0.00219 D86 -3.13479 -0.00000 0.00000 -0.00004 -0.00004 -3.13483 D87 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00082 0.00000 0.00000 -0.00001 -0.00000 -0.00082 D89 -0.00205 0.00000 -0.00000 0.00001 0.00001 -0.00205 D90 3.14074 0.00000 -0.00000 0.00001 0.00001 3.14074 D91 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00072 D92 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D93 3.13637 0.00000 -0.00000 0.00003 0.00003 3.13640 D94 -0.00374 0.00000 -0.00000 0.00003 0.00002 -0.00371 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13919 0.00000 -0.00000 0.00001 0.00001 3.13920 D98 -0.00199 0.00000 -0.00000 0.00001 0.00001 -0.00198 D99 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D100 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D101 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D102 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D103 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14062 -0.00000 0.00000 -0.00001 -0.00000 -3.14062 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001644 0.000006 NO RMS Displacement 0.000284 0.000004 NO Predicted change in Energy=-2.762217D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174050 5.334503 7.729075 2 9 0 -0.348847 7.451462 1.364426 3 9 0 2.902380 10.173311 4.809116 4 8 0 2.668158 5.922875 5.013897 5 1 0 1.719871 5.727339 4.968484 6 7 0 5.256991 6.048308 1.669586 7 7 0 4.961052 8.128903 2.529653 8 7 0 4.756336 7.179286 3.487036 9 7 0 1.852280 7.721362 8.754098 10 7 0 -0.048469 9.150343 16.000682 11 6 0 5.257226 7.397925 1.466031 12 6 0 4.934563 5.951274 2.950700 13 6 0 4.375659 7.546932 4.836843 14 6 0 2.856404 7.325657 5.113755 15 6 0 1.976970 8.111733 4.076817 16 6 0 1.169363 7.415603 3.167145 17 6 0 0.429797 8.138947 2.238778 18 6 0 0.424334 9.537046 2.217513 19 6 0 1.249890 10.225559 3.096957 20 6 0 2.011003 9.506935 3.982919 21 6 0 2.500429 7.840751 6.461605 22 6 0 2.167830 7.118224 7.591747 23 6 0 1.758750 5.493123 9.362809 24 6 0 1.629428 6.843464 9.744470 25 6 0 1.271570 7.317665 11.095107 26 6 0 1.095874 6.424758 12.165936 27 6 0 0.756512 6.891290 13.429326 28 6 0 0.587329 8.269751 13.642068 29 6 0 0.762642 9.171941 12.578153 30 6 0 1.101540 8.695247 11.319648 31 6 0 0.236638 8.755416 14.943631 32 1 0 5.487653 7.853202 0.512465 33 1 0 4.820285 5.042851 3.522955 34 1 0 1.136561 6.334109 3.131159 35 1 0 -0.263882 10.039420 1.538338 36 1 0 2.500162 8.917697 6.585855 37 1 0 1.619982 4.614572 9.976895 38 1 0 1.226056 5.357883 12.026031 39 1 0 0.623551 6.195828 14.250047 40 1 0 0.632429 10.235507 12.743102 41 1 0 1.237189 9.385629 10.496057 42 1 0 4.627992 8.595327 4.974157 43 1 0 4.939470 6.937043 5.545923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166260 0.000000 3 F 5.698306 5.463042 0.000000 4 O 2.821793 4.975695 4.261808 0.000000 5 H 2.825148 4.499047 4.603303 0.969302 0.000000 6 N 6.836040 5.786829 5.693549 4.231099 4.847367 7 N 6.527636 5.478294 3.689673 4.036754 4.713879 8 N 5.297765 5.535562 3.761547 2.875823 3.677358 9 N 2.617500 7.715248 4.762105 4.229576 4.280717 10 N 9.376551 14.737585 11.619171 11.768860 11.685606 11 C 7.279382 5.607250 4.942093 4.633184 5.250802 12 C 5.552810 5.716752 5.040742 3.064992 3.802084 13 C 4.255224 5.864107 3.011510 2.363148 3.222027 14 C 3.357112 4.934262 2.864272 1.418875 1.966579 15 C 4.592476 3.633518 2.375447 2.479307 2.558614 16 C 5.113862 2.357126 3.647515 2.808045 2.529450 17 C 6.407080 1.357724 4.105964 4.197918 3.864121 18 C 7.148439 2.382274 3.641696 5.090849 4.874435 19 C 6.799487 3.640500 2.380113 4.919272 4.894638 20 C 5.609764 4.080487 1.386077 3.786853 3.916816 21 C 2.827416 5.852449 2.886715 2.408785 2.702812 22 C 1.789011 6.724898 4.197161 2.885222 3.002789 23 C 1.693140 8.500070 6.629342 4.463715 4.400735 24 C 2.575926 8.631823 6.088186 4.929987 4.905503 25 C 4.009685 9.865587 7.094219 6.393514 6.345520 26 C 4.694343 10.945956 8.452095 7.340002 7.258035 27 C 6.076665 12.128373 9.470187 8.683989 8.594690 28 C 6.789467 12.340443 9.327596 9.180579 9.109203 29 C 6.342836 11.399261 8.120293 8.450172 8.407654 30 C 5.033596 10.136916 6.914819 7.064194 7.037620 31 C 8.216206 13.654227 10.574734 10.608262 10.529616 32 H 8.330862 5.912019 5.525193 5.651424 6.210602 33 H 4.977857 6.097589 5.626206 2.762064 3.488645 34 H 4.818342 2.564422 4.546771 2.461626 2.020936 35 H 8.148925 2.595186 4.554242 6.133703 5.856212 36 H 3.775260 6.126175 2.212498 3.386479 3.661029 37 H 2.424456 9.278946 7.697406 5.238481 5.131511 38 H 4.400349 10.978762 8.836418 7.181149 7.084442 39 H 6.757885 12.983120 10.494981 9.463688 9.357821 40 H 7.178921 11.755343 8.252556 9.082049 9.052668 41 H 4.994550 9.468009 5.977842 6.640213 6.646062 42 H 4.923858 6.253601 2.344144 3.314292 4.084429 43 H 3.870637 6.761349 3.894362 2.543707 3.487498 6 7 8 9 10 6 N 0.000000 7 N 2.270721 0.000000 8 N 2.198383 1.363915 0.000000 9 N 8.036259 6.969523 6.038984 0.000000 10 N 15.593294 14.408582 13.548526 7.626783 0.000000 11 C 1.364882 1.324138 2.093599 8.050726 15.571687 12 C 1.324624 2.218119 1.351826 6.805373 14.330620 13 C 3.613050 2.450408 1.449847 4.662912 12.115079 14 C 4.388250 3.428167 2.505470 3.796965 11.414593 15 C 4.561910 3.361362 2.990347 4.695199 12.139179 16 C 4.562990 3.910510 3.608954 5.636835 13.007387 17 C 5.291177 4.540592 4.604132 6.681857 13.807304 18 C 5.985490 4.760473 5.092834 6.932725 13.796696 19 C 5.961852 4.300061 4.661235 6.215876 13.013376 20 C 5.277315 3.565634 3.633278 5.096823 12.198164 21 C 5.811620 4.647358 3.791400 2.385345 9.960216 22 C 6.764586 5.869272 4.853117 1.346998 8.930379 23 C 8.469451 7.993378 6.808332 2.311780 7.791190 24 C 8.887926 8.050195 7.003271 1.342090 6.875843 25 C 10.311901 9.361484 8.369318 2.445510 5.400544 26 C 11.297343 10.521485 9.449423 3.727462 4.841861 27 C 12.619683 11.747881 10.720572 4.873139 3.516132 28 C 13.041506 11.942992 11.031519 5.078690 2.596678 29 C 12.204634 10.940152 10.127620 4.232599 3.517396 30 C 10.835024 9.616682 8.775276 2.845015 4.841665 31 C 14.447583 13.297348 12.416337 6.479961 1.163877 32 H 2.156334 2.102943 3.136408 9.008763 16.498972 33 H 2.153284 3.245024 2.137693 6.583944 14.009637 34 H 4.381303 4.267297 3.734132 5.835594 13.227248 35 H 6.813680 5.650903 6.097571 7.868845 14.491248 36 H 6.324808 4.809464 4.208928 2.559736 9.756466 37 H 9.181220 8.886769 7.650669 3.346840 7.722885 38 H 11.134679 10.574022 9.417793 4.084573 5.639593 39 H 13.407406 12.645882 11.571064 5.834594 3.499356 40 H 12.709916 11.291116 10.584038 4.870433 3.500433 41 H 10.256857 8.883136 8.147314 2.486473 5.657665 42 H 4.219376 2.510793 2.057468 4.770360 11.990061 43 H 3.989569 3.243282 2.081162 4.520871 11.793227 11 12 13 14 15 11 C 0.000000 12 C 2.097893 0.000000 13 C 3.487368 2.532989 0.000000 14 C 4.367500 3.299466 1.560057 0.000000 15 C 4.252741 3.831851 2.578827 1.570529 0.000000 16 C 4.427722 4.045718 3.617384 2.577497 1.401545 17 C 4.944727 5.058227 4.761328 3.849072 2.402680 18 C 5.338296 5.808398 5.141440 4.381030 2.810552 19 C 5.168576 5.645150 4.469080 3.880438 2.440703 20 C 4.617425 4.717564 3.187852 2.598359 1.398772 21 C 5.722918 4.671358 2.498533 1.486183 2.456554 22 C 6.866367 5.527739 3.556374 2.580234 3.657625 23 C 8.844587 7.170135 5.617003 4.755785 5.903088 24 C 9.055435 7.607577 5.667579 4.814717 5.818211 25 C 10.421660 9.034152 6.989550 6.187757 7.098206 26 C 11.521800 9.994013 8.107519 7.324229 8.309997 27 C 12.791932 11.319953 9.346596 8.587604 9.510437 28 C 13.069962 11.771964 9.612799 8.875367 9.666959 29 C 12.117247 10.975677 8.696116 7.969306 8.652823 30 C 10.772490 9.605245 7.352907 6.593059 7.318843 31 C 14.446273 13.181962 10.988135 10.272967 11.024098 32 H 1.081509 3.141373 4.475553 5.326692 5.009625 33 H 3.157250 1.079707 2.862588 3.405683 4.220100 34 H 4.569927 3.821511 3.856429 2.805657 2.181857 35 H 6.120895 6.762509 6.214335 5.466654 3.896314 36 H 6.010300 5.285861 2.907839 2.197402 2.686741 37 H 9.664957 7.882933 6.527834 5.703406 6.867932 38 H 11.485892 9.821750 8.148396 7.369513 8.446157 39 H 13.650899 12.096275 10.223121 9.472802 10.440165 40 H 12.514510 11.521899 9.151456 8.462874 9.023453 41 H 10.082313 9.077322 6.727370 5.986194 6.586101 42 H 3.759875 3.343558 1.087042 2.184049 2.840247 43 H 4.118119 2.776139 1.092081 2.162626 3.509213 16 17 18 19 20 16 C 0.000000 17 C 1.389981 0.000000 18 C 2.440776 1.398271 0.000000 19 C 2.811986 2.400620 1.388890 0.000000 20 C 2.397398 2.722798 2.373833 1.371365 0.000000 21 C 3.578541 4.712611 5.019951 4.309526 3.026482 22 C 4.545600 5.719870 6.145964 5.540874 4.330609 23 C 6.513798 7.714811 8.318007 7.868659 6.716959 24 C 6.618173 7.710564 8.084721 7.468068 6.358863 25 C 7.929226 8.934072 9.189947 8.510389 7.478160 26 C 9.053475 10.096066 10.445497 9.834439 8.791987 27 C 10.283857 11.264624 11.524544 10.868239 9.881799 28 C 10.525795 11.405128 11.495785 10.745396 9.841577 29 C 9.582131 10.396179 10.372590 9.551995 8.691874 30 C 8.252599 9.122658 9.166029 8.365196 7.437307 31 C 11.889101 12.721267 12.751480 11.980471 11.128807 32 H 5.087872 5.351982 5.601760 5.501483 5.183241 33 H 4.368728 5.523704 6.420775 6.307905 5.294496 34 H 1.082589 2.133846 3.405997 3.893250 3.399554 35 H 3.404646 2.140935 1.089633 2.180698 3.381511 36 H 3.964201 4.877492 4.875968 3.930151 2.713254 37 H 7.377095 8.585814 9.266516 8.885588 7.746990 38 H 9.094905 10.205815 10.691828 10.169720 9.084185 39 H 11.163176 12.168970 12.489407 11.875287 10.876689 40 H 9.996956 10.713424 10.550791 9.665892 8.897870 41 H 7.589371 8.389800 8.319732 7.446631 6.560066 42 H 4.076660 5.031443 5.114358 4.194414 2.943164 43 H 4.483448 5.720046 6.182619 5.515865 4.198005 21 22 23 24 25 21 C 0.000000 22 C 1.381987 0.000000 23 C 3.805053 2.438229 0.000000 24 C 3.539834 2.235975 1.409188 0.000000 25 C 4.822142 3.621683 2.562646 1.475517 0.000000 26 C 6.042946 4.749019 3.027353 2.514655 1.405285 27 C 7.245126 6.010045 4.415417 3.787140 2.428098 28 C 7.443322 6.358489 5.233923 4.279198 2.803866 29 C 6.496471 5.572841 4.986419 3.768671 2.428327 30 C 5.127146 4.185835 3.809821 2.487759 1.406079 31 C 8.826445 7.775609 6.641156 5.711979 4.236668 32 H 6.657021 7.853512 9.889554 10.056609 11.404142 33 H 4.673932 5.281833 6.609058 7.220182 8.666351 34 H 3.901535 4.644911 6.318848 6.651183 8.025589 35 H 6.059218 7.147753 9.272659 9.007738 10.054720 36 H 1.084090 2.088149 4.470892 3.877818 4.939929 37 H 4.851873 3.501048 1.080837 2.240998 2.945929 38 H 6.225070 4.862984 2.719338 2.752305 2.170124 39 H 8.178525 6.896997 5.066316 4.661700 3.410586 40 H 6.977212 6.213804 5.931710 4.635920 3.411479 41 H 4.501025 3.800294 4.087528 2.679802 2.153258 42 H 2.703407 3.884071 6.092330 5.900533 7.096761 43 H 2.757550 3.449668 5.174022 5.347236 6.662718 26 27 28 29 30 26 C 0.000000 27 C 1.388875 0.000000 28 C 2.416938 1.405005 0.000000 29 C 2.797854 2.434318 1.405915 0.000000 30 C 2.423088 2.797150 2.416422 1.387777 0.000000 31 C 3.726372 2.457307 1.432802 2.458792 3.726249 32 H 12.535212 13.789643 14.020455 13.024808 11.693683 33 H 9.512203 10.865871 11.433602 10.747579 9.378564 34 H 9.035323 10.320229 10.701756 9.871109 8.522179 35 H 11.307544 12.342914 12.261997 11.121321 9.967206 36 H 6.270891 7.347091 7.339545 6.244298 4.941096 37 H 2.888487 4.224725 5.278277 5.317066 4.327085 38 H 1.083855 2.130973 3.390948 3.881576 3.413572 39 H 2.149190 1.083941 2.161506 3.416405 3.881083 40 H 3.881973 3.416151 2.162029 1.084129 2.149114 41 H 3.402239 3.880316 3.400719 2.146156 1.083204 42 H 8.301139 9.454204 9.568993 8.549513 7.260241 43 H 7.672042 8.924532 9.287885 8.478969 7.152404 31 32 33 34 35 31 C 0.000000 32 H 15.383293 0.000000 33 H 12.853980 4.172110 0.000000 34 H 12.091612 5.300679 3.923095 0.000000 35 H 13.475944 6.237958 7.399538 4.269385 0.000000 36 H 8.660387 6.851592 5.456992 4.524296 5.863073 37 H 6.612768 10.724879 7.216557 7.074927 10.207210 38 H 4.586346 12.527969 9.236884 8.948730 11.581382 39 H 2.679973 14.667226 11.576374 11.131575 13.309706 40 H 2.681351 13.372997 11.380375 10.385784 11.242267 41 H 4.602085 10.958416 8.962279 7.972679 9.106117 42 H 10.894954 4.603962 3.842271 4.549707 6.149852 43 H 10.664897 5.145440 2.773908 4.544967 7.263632 36 37 38 39 40 36 H 0.000000 37 H 5.548942 0.000000 38 H 6.625039 2.215095 0.000000 39 H 8.346861 4.664019 2.451818 0.000000 40 H 6.567857 6.342087 4.965662 4.311608 0.000000 41 H 4.135667 4.814462 4.308560 4.964255 2.477345 42 H 2.688708 7.065544 8.472493 10.384376 8.888825 43 H 3.309784 6.003864 7.633805 9.743630 9.012760 41 42 43 41 H 0.000000 42 H 6.527901 0.000000 43 H 6.648780 1.781527 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100016 0.0578077 0.0546143 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7224747838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000284 -0.000170 0.000098 Rot= 1.000000 0.000003 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2720. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1915 1871. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2870 1381. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233854 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000002745 0.000002720 2 9 -0.000000066 0.000001823 -0.000001174 3 9 0.000005764 0.000003723 0.000001613 4 8 -0.000005460 0.000000664 -0.000002143 5 1 0.000004715 0.000002031 -0.000000138 6 7 -0.000004159 0.000000720 0.000002740 7 7 -0.000000158 -0.000002801 -0.000002089 8 7 -0.000003372 -0.000002299 0.000002477 9 7 0.000000551 -0.000000703 -0.000000932 10 7 0.000002398 0.000000684 0.000004855 11 6 0.000001753 0.000003310 -0.000005286 12 6 0.000000406 -0.000002704 -0.000000900 13 6 -0.000000749 -0.000005041 -0.000001506 14 6 0.000004471 0.000001460 -0.000000870 15 6 -0.000002104 -0.000002268 -0.000000161 16 6 0.000001796 0.000005667 -0.000001826 17 6 -0.000003788 -0.000001850 -0.000000007 18 6 0.000001682 0.000006591 0.000003482 19 6 0.000005137 0.000000626 0.000002320 20 6 -0.000008494 -0.000000396 -0.000004484 21 6 -0.000003933 0.000000221 0.000004373 22 6 -0.000002751 0.000001783 0.000001443 23 6 -0.000001360 0.000004141 -0.000001347 24 6 0.000001377 -0.000003189 -0.000002971 25 6 0.000000087 -0.000001035 0.000002197 26 6 0.000000005 -0.000001434 -0.000004236 27 6 -0.000000042 -0.000001618 0.000003585 28 6 0.000001734 0.000000468 0.000003573 29 6 0.000001221 0.000002224 0.000000607 30 6 0.000002396 -0.000002194 -0.000000320 31 6 0.000000169 -0.000003187 -0.000006157 32 1 -0.000000602 0.000000149 -0.000000081 33 1 -0.000002045 0.000000103 0.000000468 34 1 -0.000000289 0.000001984 0.000002892 35 1 0.000001164 0.000000656 0.000000555 36 1 0.000001406 -0.000001431 -0.000000552 37 1 -0.000000910 -0.000000484 -0.000001706 38 1 -0.000001578 0.000000642 0.000000024 39 1 0.000000181 0.000000221 -0.000001232 40 1 0.000002498 -0.000001632 0.000000503 41 1 0.000001377 -0.000000443 0.000000311 42 1 0.000000563 -0.000002369 0.000000145 43 1 -0.000001325 -0.000000069 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008494 RMS 0.000002547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006146 RMS 0.000001470 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.98D-09 DEPred=-2.76D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.20D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00247 0.00792 0.00961 0.01095 Eigenvalues --- 0.01160 0.01465 0.01497 0.01609 0.01732 Eigenvalues --- 0.01747 0.01762 0.01944 0.02013 0.02017 Eigenvalues --- 0.02019 0.02083 0.02087 0.02124 0.02128 Eigenvalues --- 0.02129 0.02156 0.02163 0.02165 0.02201 Eigenvalues --- 0.02231 0.02252 0.02339 0.02373 0.02443 Eigenvalues --- 0.02451 0.02501 0.03656 0.04263 0.04760 Eigenvalues --- 0.05487 0.06466 0.06537 0.06961 0.07683 Eigenvalues --- 0.07872 0.08267 0.09403 0.12031 0.12944 Eigenvalues --- 0.15727 0.15767 0.15962 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16011 0.16078 0.16223 Eigenvalues --- 0.16658 0.18101 0.20007 0.21505 0.22037 Eigenvalues --- 0.22418 0.23007 0.23349 0.23697 0.23797 Eigenvalues --- 0.23901 0.24102 0.24345 0.24765 0.24973 Eigenvalues --- 0.25019 0.25117 0.25267 0.25776 0.26030 Eigenvalues --- 0.26491 0.27933 0.31109 0.32835 0.34079 Eigenvalues --- 0.34368 0.34619 0.35017 0.35124 0.35284 Eigenvalues --- 0.35378 0.35396 0.35532 0.35559 0.35743 Eigenvalues --- 0.35888 0.35980 0.36171 0.36986 0.38647 Eigenvalues --- 0.38876 0.39665 0.40750 0.41360 0.41903 Eigenvalues --- 0.42453 0.43662 0.44634 0.44735 0.44972 Eigenvalues --- 0.45393 0.46015 0.46123 0.46173 0.47727 Eigenvalues --- 0.48299 0.49665 0.50474 0.50766 0.52188 Eigenvalues --- 0.52438 0.53356 0.54417 0.54740 0.57868 Eigenvalues --- 0.60985 0.65229 1.26593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.18082467D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.13408 -1.13408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037010 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38074 0.00000 -0.00003 0.00001 -0.00002 3.38072 R2 3.19957 -0.00000 0.00002 -0.00002 0.00000 3.19957 R3 2.56573 0.00000 0.00000 0.00000 0.00001 2.56573 R4 2.61931 0.00001 -0.00004 0.00002 -0.00002 2.61929 R5 1.83171 -0.00001 0.00001 -0.00001 -0.00000 1.83171 R6 2.68129 -0.00000 -0.00002 0.00001 -0.00001 2.68127 R7 2.57925 0.00000 -0.00001 0.00001 -0.00000 2.57925 R8 2.50318 0.00000 0.00000 -0.00000 0.00000 2.50318 R9 2.57743 0.00000 -0.00001 0.00000 -0.00000 2.57742 R10 2.50226 -0.00000 0.00000 -0.00000 0.00000 2.50226 R11 2.55458 -0.00000 -0.00000 -0.00000 -0.00000 2.55458 R12 2.73981 -0.00000 0.00000 -0.00001 -0.00000 2.73981 R13 2.54546 -0.00000 0.00001 -0.00000 0.00000 2.54546 R14 2.53618 -0.00000 0.00001 -0.00001 0.00000 2.53618 R15 2.19941 0.00000 -0.00000 0.00000 0.00000 2.19941 R16 2.04376 0.00000 0.00000 -0.00000 0.00000 2.04376 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94808 -0.00000 0.00002 -0.00001 0.00000 2.94808 R19 2.05421 -0.00000 -0.00000 -0.00000 -0.00000 2.05421 R20 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R21 2.96787 0.00000 0.00002 -0.00001 0.00001 2.96788 R22 2.80848 0.00000 -0.00001 0.00001 -0.00000 2.80848 R23 2.64854 -0.00000 0.00001 -0.00001 -0.00000 2.64854 R24 2.64330 0.00000 -0.00001 0.00000 -0.00000 2.64329 R25 2.62668 -0.00000 -0.00000 0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64235 0.00000 -0.00000 0.00000 -0.00000 2.64235 R28 2.62462 0.00000 -0.00000 0.00000 0.00000 2.62462 R29 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R30 2.59150 -0.00000 0.00002 -0.00001 0.00001 2.59151 R31 2.61158 -0.00000 0.00001 -0.00000 0.00000 2.61158 R32 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R33 2.66298 -0.00000 0.00001 -0.00000 0.00000 2.66298 R34 2.04249 -0.00000 0.00000 -0.00000 -0.00000 2.04249 R35 2.78832 0.00000 0.00000 -0.00000 0.00000 2.78832 R36 2.65560 -0.00000 0.00001 -0.00001 0.00000 2.65561 R37 2.65710 -0.00000 0.00000 -0.00000 -0.00000 2.65710 R38 2.62459 0.00000 -0.00001 0.00001 -0.00000 2.62459 R39 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R40 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R41 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 R42 2.65679 0.00000 -0.00000 0.00000 -0.00000 2.65679 R43 2.70760 -0.00000 0.00000 -0.00000 0.00000 2.70760 R44 2.62252 0.00000 -0.00000 0.00000 0.00000 2.62252 R45 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 0.00001 -0.00001 0.00000 1.55061 A2 1.90979 -0.00000 -0.00000 -0.00000 -0.00000 1.90978 A3 1.78924 0.00000 -0.00001 0.00001 0.00000 1.78925 A4 1.78549 0.00000 -0.00000 0.00000 -0.00000 1.78549 A5 1.91155 -0.00000 0.00000 0.00000 0.00000 1.91155 A6 2.11339 0.00000 0.00001 -0.00000 0.00001 2.11340 A7 2.25795 0.00000 -0.00001 -0.00000 -0.00001 2.25794 A8 1.96360 -0.00000 0.00000 -0.00001 -0.00000 1.96360 A9 2.01090 -0.00000 0.00001 -0.00001 -0.00000 2.01090 A10 2.15051 0.00000 -0.00001 0.00001 0.00000 2.15052 A11 2.12175 0.00000 -0.00000 0.00000 -0.00000 2.12175 A12 1.92758 -0.00000 0.00000 -0.00001 -0.00000 1.92758 A13 2.21429 0.00000 -0.00002 0.00002 -0.00001 2.21429 A14 2.14131 -0.00000 0.00002 -0.00001 0.00001 2.14132 A15 1.96599 -0.00000 0.00001 -0.00001 -0.00000 1.96598 A16 1.87676 0.00000 0.00001 -0.00000 0.00001 1.87677 A17 1.90427 0.00000 -0.00002 0.00001 -0.00001 1.90426 A18 1.91817 0.00000 -0.00001 0.00001 0.00000 1.91817 A19 1.88421 0.00000 -0.00001 0.00000 -0.00000 1.88421 A20 1.91426 -0.00000 0.00001 -0.00000 0.00000 1.91426 A21 1.83065 -0.00000 0.00002 -0.00002 -0.00000 1.83065 A22 1.95420 -0.00000 0.00000 -0.00000 0.00000 1.95420 A23 1.95488 -0.00000 -0.00000 0.00000 0.00000 1.95488 A24 1.93599 0.00000 0.00000 0.00000 0.00001 1.93600 A25 1.92312 0.00000 -0.00001 0.00001 0.00001 1.92313 A26 1.86627 -0.00000 -0.00002 0.00000 -0.00002 1.86626 A27 2.09740 -0.00000 -0.00001 0.00001 -0.00001 2.09739 A28 2.12932 0.00001 -0.00000 0.00000 0.00000 2.12932 A29 2.05541 -0.00000 0.00002 -0.00001 0.00001 2.05542 A30 2.07329 0.00000 -0.00001 0.00001 -0.00000 2.07329 A31 2.13556 -0.00000 0.00003 -0.00002 0.00001 2.13558 A32 2.07322 0.00000 -0.00002 0.00001 -0.00001 2.07320 A33 2.06207 0.00000 -0.00001 0.00001 -0.00000 2.06207 A34 2.08777 0.00000 -0.00001 0.00001 0.00000 2.08777 A35 2.13243 -0.00000 0.00001 -0.00001 0.00000 2.13243 A36 2.07569 0.00000 -0.00001 0.00001 0.00000 2.07569 A37 2.06342 -0.00000 0.00002 -0.00002 0.00001 2.06343 A38 2.14307 0.00000 -0.00002 0.00001 -0.00000 2.14307 A39 2.07053 -0.00000 0.00001 -0.00001 0.00000 2.07054 A40 2.04336 0.00000 0.00002 -0.00001 0.00001 2.04337 A41 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A42 2.15621 0.00000 -0.00002 0.00001 -0.00001 2.15621 A43 2.23711 -0.00000 -0.00000 0.00000 0.00000 2.23711 A44 2.03567 -0.00000 0.00002 -0.00001 0.00001 2.03567 A45 2.01041 0.00000 -0.00001 0.00001 -0.00001 2.01040 A46 1.96169 0.00000 0.00000 0.00000 0.00000 1.96169 A47 2.19347 0.00000 0.00001 -0.00000 0.00001 2.19348 A48 2.12698 -0.00000 -0.00001 -0.00000 -0.00001 2.12697 A49 1.95370 0.00000 -0.00001 0.00001 -0.00000 1.95370 A50 2.09852 -0.00000 -0.00000 -0.00001 -0.00001 2.09851 A51 2.23095 0.00000 0.00001 0.00000 0.00001 2.23096 A52 1.99513 0.00000 -0.00000 0.00000 -0.00000 1.99513 A53 2.10079 -0.00000 -0.00001 -0.00000 -0.00001 2.10078 A54 2.18723 0.00000 0.00001 -0.00000 0.00001 2.18724 A55 2.12190 0.00000 0.00000 0.00000 0.00001 2.12191 A56 2.08331 -0.00000 0.00000 -0.00001 -0.00000 2.08331 A57 2.07797 0.00000 -0.00001 0.00000 -0.00001 2.07797 A58 2.10630 -0.00000 0.00001 -0.00000 0.00000 2.10630 A59 2.10838 0.00000 -0.00000 0.00000 0.00000 2.10838 A60 2.06850 -0.00000 -0.00000 -0.00000 -0.00001 2.06850 A61 2.09061 -0.00000 -0.00000 0.00000 0.00000 2.09061 A62 2.09810 0.00000 0.00000 -0.00000 0.00000 2.09810 A63 2.09447 0.00000 -0.00000 -0.00000 -0.00000 2.09447 A64 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A65 2.09391 -0.00000 0.00000 -0.00000 0.00000 2.09391 A66 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A67 2.09010 -0.00000 0.00000 -0.00000 0.00000 2.09010 A68 2.09373 0.00000 -0.00000 0.00000 -0.00000 2.09373 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A71 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A72 2.09573 -0.00000 -0.00000 0.00000 -0.00000 2.09573 A73 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 A74 3.14133 0.00000 -0.00006 0.00008 0.00002 3.14135 D1 -0.00689 0.00000 -0.00007 0.00011 0.00003 -0.00686 D2 3.08598 0.00000 -0.00004 0.00008 0.00004 3.08603 D3 0.00167 -0.00000 0.00008 -0.00010 -0.00002 0.00165 D4 3.13730 -0.00000 0.00007 -0.00004 0.00003 3.13733 D5 -2.91237 0.00000 0.00006 0.00004 0.00010 -2.91226 D6 -0.81137 0.00000 0.00008 0.00003 0.00011 -0.81126 D7 1.28498 -0.00000 0.00006 0.00004 0.00009 1.28507 D8 0.00205 -0.00000 0.00008 -0.00011 -0.00003 0.00202 D9 3.13616 -0.00000 -0.00001 -0.00000 -0.00001 3.13615 D10 -0.00401 0.00000 -0.00004 0.00006 0.00003 -0.00398 D11 3.13787 0.00000 -0.00002 0.00003 0.00002 3.13789 D12 -0.00319 0.00000 0.00005 -0.00006 -0.00001 -0.00320 D13 -3.12101 -0.00000 0.00008 -0.00005 0.00004 -3.12098 D14 0.00069 0.00000 -0.00008 0.00010 0.00002 0.00072 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00478 -0.00000 -0.00001 -0.00001 -0.00001 0.00476 D17 -3.13709 -0.00000 -0.00003 0.00002 -0.00000 -3.13710 D18 3.12003 -0.00000 -0.00004 -0.00001 -0.00006 3.11998 D19 -0.02183 0.00000 -0.00006 0.00002 -0.00005 -0.02188 D20 1.78852 -0.00000 -0.00017 -0.00000 -0.00017 1.78835 D21 -0.32748 -0.00000 -0.00018 -0.00000 -0.00018 -0.32766 D22 -2.40254 -0.00000 -0.00018 -0.00000 -0.00018 -2.40272 D23 -1.32409 -0.00000 -0.00013 0.00001 -0.00012 -1.32421 D24 2.84310 -0.00000 -0.00014 0.00001 -0.00013 2.84297 D25 0.76804 -0.00000 -0.00014 0.00001 -0.00013 0.76790 D26 0.01044 -0.00000 0.00004 -0.00008 -0.00004 0.01040 D27 -3.08456 -0.00000 0.00001 -0.00005 -0.00005 -3.08461 D28 -0.00934 0.00000 0.00003 0.00000 0.00003 -0.00931 D29 3.14059 0.00000 -0.00001 0.00003 0.00002 3.14061 D30 1.13031 -0.00000 0.00002 0.00000 0.00003 1.13034 D31 -0.98273 0.00000 0.00001 0.00002 0.00002 -0.98270 D32 -3.04591 -0.00000 0.00003 -0.00000 0.00003 -3.04588 D33 -3.06064 -0.00000 0.00004 -0.00000 0.00004 -3.06060 D34 1.10951 0.00000 0.00002 0.00001 0.00004 1.10955 D35 -0.95367 -0.00000 0.00005 -0.00001 0.00004 -0.95363 D36 -0.97336 -0.00000 0.00004 -0.00000 0.00004 -0.97332 D37 -3.08640 0.00000 0.00003 0.00001 0.00004 -3.08636 D38 1.13360 -0.00000 0.00005 -0.00001 0.00005 1.13365 D39 -0.03733 0.00000 -0.00000 -0.00000 -0.00001 -0.03734 D40 -3.12850 0.00000 -0.00005 0.00004 -0.00001 -3.12851 D41 2.00117 -0.00000 0.00003 -0.00003 -0.00001 2.00117 D42 -1.09000 -0.00000 -0.00002 0.00002 -0.00000 -1.09000 D43 -2.18466 0.00000 0.00001 -0.00001 -0.00000 -2.18466 D44 1.00735 0.00000 -0.00004 0.00004 0.00000 1.00735 D45 0.12803 -0.00000 -0.00013 0.00003 -0.00010 0.12793 D46 -3.01567 -0.00000 -0.00007 0.00001 -0.00006 -3.01574 D47 -1.90267 0.00000 -0.00015 0.00005 -0.00010 -1.90277 D48 1.23682 0.00000 -0.00010 0.00003 -0.00007 1.23675 D49 2.27494 -0.00000 -0.00014 0.00003 -0.00011 2.27483 D50 -0.86876 -0.00000 -0.00008 0.00001 -0.00007 -0.86883 D51 -3.11228 0.00000 -0.00003 0.00002 -0.00001 -3.11229 D52 -0.02197 0.00000 -0.00008 0.00005 -0.00003 -0.02200 D53 -0.01901 -0.00000 0.00001 -0.00002 -0.00001 -0.01902 D54 3.07130 0.00000 -0.00003 0.00000 -0.00003 3.07127 D55 0.04761 0.00000 0.00001 0.00004 0.00005 0.04766 D56 -3.13272 -0.00000 0.00005 -0.00005 0.00000 -3.13272 D57 -3.04473 0.00000 -0.00003 0.00008 0.00005 -3.04468 D58 0.05813 -0.00000 0.00001 -0.00000 0.00000 0.05813 D59 -3.14076 -0.00000 0.00002 -0.00004 -0.00001 -3.14077 D60 -0.04525 0.00000 -0.00002 0.00003 0.00001 -0.04524 D61 0.05026 -0.00000 0.00007 -0.00006 0.00001 0.05027 D62 -3.13742 -0.00000 0.00003 -0.00000 0.00003 -3.13739 D63 -3.11544 0.00000 -0.00004 0.00007 0.00002 -3.11542 D64 0.07287 0.00000 -0.00001 0.00002 0.00001 0.07288 D65 0.07289 0.00000 -0.00000 0.00001 0.00000 0.07290 D66 -3.02198 -0.00000 0.00003 -0.00004 -0.00001 -3.02199 D67 -0.03412 -0.00000 0.00003 -0.00003 -0.00001 -0.03413 D68 3.05851 0.00000 -0.00001 0.00001 0.00000 3.05851 D69 3.07093 -0.00000 0.00001 -0.00005 -0.00004 3.07088 D70 -0.03110 0.00000 -0.00003 0.00003 0.00001 -0.03109 D71 0.06421 0.00000 0.00005 0.00001 0.00006 0.06427 D72 -3.13042 -0.00000 0.00009 -0.00002 0.00007 -3.13035 D73 -3.07530 0.00000 -0.00001 0.00003 0.00002 -3.07527 D74 0.01326 0.00000 0.00003 0.00000 0.00003 0.01329 D75 0.00392 0.00000 -0.00008 0.00008 0.00000 0.00392 D76 3.13669 0.00000 -0.00005 0.00005 0.00000 3.13670 D77 -3.13115 -0.00000 -0.00007 0.00001 -0.00006 -3.13121 D78 0.00162 -0.00000 -0.00003 -0.00002 -0.00005 0.00157 D79 -3.08728 -0.00000 -0.00041 -0.00009 -0.00050 -3.08778 D80 0.05428 -0.00000 -0.00039 -0.00009 -0.00048 0.05380 D81 0.06362 -0.00000 -0.00045 -0.00006 -0.00050 0.06312 D82 -3.07800 -0.00000 -0.00043 -0.00005 -0.00048 -3.07848 D83 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D84 0.00674 -0.00000 -0.00003 -0.00001 -0.00004 0.00670 D85 0.00219 -0.00000 -0.00001 -0.00001 -0.00002 0.00217 D86 -3.13483 -0.00000 -0.00004 -0.00001 -0.00005 -3.13488 D87 3.13957 0.00000 -0.00000 -0.00000 -0.00000 3.13957 D88 -0.00082 0.00000 -0.00000 -0.00000 -0.00001 -0.00083 D89 -0.00205 0.00000 0.00001 0.00001 0.00001 -0.00203 D90 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D91 -0.00072 0.00000 0.00000 0.00000 0.00001 -0.00072 D92 -3.14083 -0.00000 -0.00000 -0.00000 -0.00001 -3.14084 D93 3.13640 0.00000 0.00004 0.00001 0.00004 3.13644 D94 -0.00371 0.00000 0.00003 0.00000 0.00003 -0.00368 D95 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D96 3.14109 -0.00000 0.00000 -0.00001 -0.00001 3.14109 D97 3.13920 0.00000 0.00001 0.00001 0.00002 3.13921 D98 -0.00198 -0.00000 0.00001 -0.00000 0.00001 -0.00197 D99 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D100 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14095 0.00000 -0.00000 0.00001 0.00000 -3.14094 D102 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D103 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14062 -0.00000 -0.00001 -0.00000 -0.00001 -3.14063 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002258 0.000006 NO RMS Displacement 0.000370 0.000004 NO Predicted change in Energy=-1.887922D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174261 5.334479 7.729123 2 9 0 -0.348951 7.451222 1.364658 3 9 0 2.902349 10.173300 4.809086 4 8 0 2.668388 5.922855 5.013943 5 1 0 1.720113 5.727269 4.968496 6 7 0 5.256973 6.048474 1.669448 7 7 0 4.960792 8.129040 2.529501 8 7 0 4.756382 7.179412 3.486937 9 7 0 1.852423 7.721334 8.754122 10 7 0 -0.048685 9.150446 16.000575 11 6 0 5.256959 7.398086 1.465859 12 6 0 4.934756 5.951418 2.950615 13 6 0 4.375776 7.547009 4.836776 14 6 0 2.856551 7.325643 5.113782 15 6 0 1.976992 8.111665 4.076900 16 6 0 1.169377 7.415475 3.167282 17 6 0 0.429692 8.138767 2.238970 18 6 0 0.424127 9.536864 2.217704 19 6 0 1.249700 10.225438 3.097085 20 6 0 2.010927 9.506868 3.983001 21 6 0 2.500614 7.840725 6.461646 22 6 0 2.168011 7.118189 7.591784 23 6 0 1.758863 5.493097 9.362835 24 6 0 1.629515 6.843440 9.744485 25 6 0 1.271582 7.317659 11.095096 26 6 0 1.095242 6.424726 12.165799 27 6 0 0.755820 6.891285 13.429163 28 6 0 0.587214 8.269802 13.642008 29 6 0 0.763161 9.172016 12.578219 30 6 0 1.102116 8.695293 11.319739 31 6 0 0.236457 8.755496 14.943542 32 1 0 5.487173 7.853378 0.512249 33 1 0 4.820728 5.042986 3.522907 34 1 0 1.136659 6.333980 3.131272 35 1 0 -0.264167 10.039193 1.538576 36 1 0 2.500344 8.917669 6.585909 37 1 0 1.620111 4.614540 9.976914 38 1 0 1.224930 5.357804 12.025811 39 1 0 0.622356 6.195800 14.249783 40 1 0 0.633393 10.235623 12.743245 41 1 0 1.238250 9.385698 10.496246 42 1 0 4.628064 8.595412 4.974109 43 1 0 4.939664 6.937123 5.545797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166144 0.000000 3 F 5.698326 5.463035 0.000000 4 O 2.821800 4.975693 4.261806 0.000000 5 H 2.825171 4.498966 4.603291 0.969301 0.000000 6 N 6.836122 5.786793 5.693484 4.231098 4.847295 7 N 6.527665 5.478109 3.689538 4.036685 4.713726 8 N 5.297855 5.535555 3.761500 2.875831 3.677318 9 N 2.617495 7.715127 4.762121 4.229570 4.280743 10 N 9.376567 14.737286 11.619133 11.768854 11.685613 11 C 7.279422 5.607075 4.941980 4.633131 5.250655 12 C 5.552935 5.716838 5.040722 3.065055 3.802107 13 C 4.255306 5.864113 3.011504 2.363142 3.222010 14 C 3.357121 4.934262 2.864278 1.418869 1.966571 15 C 4.592430 3.633518 2.375441 2.479308 2.558570 16 C 5.113779 2.357127 3.647508 2.808043 2.529373 17 C 6.406976 1.357727 4.105954 4.197916 3.864043 18 C 7.148339 2.382276 3.641689 5.090847 4.874367 19 C 6.799417 3.640503 2.380108 4.919272 4.894588 20 C 5.609719 4.080493 1.386067 3.786852 3.916778 21 C 2.827415 5.852437 2.886738 2.408779 2.702845 22 C 1.789001 6.724813 4.197185 2.885215 3.002817 23 C 1.693142 8.499881 6.629366 4.463720 4.400744 24 C 2.575926 8.631641 6.088205 4.929986 4.905519 25 C 4.009690 9.865364 7.094224 6.393510 6.345530 26 C 4.694360 10.945503 8.452140 7.340007 7.257966 27 C 6.076683 12.127915 9.470213 8.683991 8.594630 28 C 6.789480 12.340170 9.327576 9.180575 9.109212 29 C 6.342841 11.399205 8.120230 8.450161 8.407730 30 C 5.033596 10.136910 6.914763 7.064183 7.037710 31 C 8.216221 13.653935 10.574704 10.608256 10.529622 32 H 8.330877 5.911740 5.525048 5.651346 6.210412 33 H 4.978053 6.097805 5.626238 2.762232 3.488808 34 H 4.818283 2.564409 4.546768 2.461639 2.020869 35 H 8.148812 2.595194 4.554234 6.133701 5.856143 36 H 3.775251 6.126207 2.212537 3.386477 3.661071 37 H 2.424450 9.278735 7.697428 5.238479 5.131512 38 H 4.400375 10.978146 8.836507 7.181167 7.084307 39 H 6.757905 12.982525 10.495029 9.463693 9.357717 40 H 7.178921 11.755430 8.252450 9.082031 9.052786 41 H 4.994543 9.468226 5.977737 6.640198 6.646226 42 H 4.923915 6.253637 2.344153 3.314284 4.084416 43 H 3.870767 6.761336 3.894385 2.543679 3.487482 6 7 8 9 10 6 N 0.000000 7 N 2.270720 0.000000 8 N 2.198380 1.363914 0.000000 9 N 8.036294 6.969512 6.039031 0.000000 10 N 15.593377 14.408608 13.548608 7.626772 0.000000 11 C 1.364881 1.324139 2.093598 8.050722 15.571724 12 C 1.324625 2.218120 1.351824 6.805444 14.330733 13 C 3.613042 2.450412 1.449846 4.662971 12.115167 14 C 4.388237 3.428088 2.505467 3.796961 11.414576 15 C 4.561891 3.361221 2.990344 4.695134 12.139047 16 C 4.562964 3.910342 3.608949 5.636744 13.007199 17 C 5.291155 4.540416 4.604132 6.681738 13.807032 18 C 5.985469 4.760307 5.092835 6.932600 13.796391 19 C 5.961829 4.299912 4.661231 6.215777 13.013127 20 C 5.277293 3.565498 3.633270 5.096749 12.197997 21 C 5.811611 4.647297 3.791400 2.385341 9.960194 22 C 6.764616 5.869255 4.853162 1.347000 8.930374 23 C 8.469558 7.993435 6.808447 2.311780 7.791215 24 C 8.888005 8.050228 7.003362 1.342090 6.875849 25 C 10.311984 9.361519 8.369411 2.445504 5.400549 26 C 11.297563 10.521663 9.449663 3.727473 4.841862 27 C 12.619889 11.748041 10.720792 4.873144 3.516134 28 C 13.041592 11.943024 11.031608 5.078681 2.596679 29 C 12.204595 10.940048 10.127571 4.232575 3.517396 30 C 10.834970 9.616564 8.775212 2.844986 4.841667 31 C 14.447668 13.297376 12.416423 6.479951 1.163877 32 H 2.156335 2.102943 3.136407 9.008735 16.498980 33 H 2.153282 3.245028 2.137697 6.584071 14.009804 34 H 4.381258 4.267126 3.734119 5.835538 13.227111 35 H 6.813658 5.650736 6.097570 7.868706 14.490884 36 H 6.324782 4.809386 4.208904 2.559720 9.756417 37 H 9.181335 8.886835 7.650789 3.346843 7.722941 38 H 11.135019 10.574324 9.418162 4.084601 5.639590 39 H 13.407691 12.646124 11.571366 5.834604 3.499357 40 H 12.709787 11.290910 10.583889 4.870400 3.500434 41 H 10.256683 8.882879 8.147108 2.486426 5.657665 42 H 4.219383 2.510840 2.057475 4.770398 11.990121 43 H 3.989544 3.243325 2.081154 4.520994 11.793422 11 12 13 14 15 11 C 0.000000 12 C 2.097895 0.000000 13 C 3.487369 2.532977 0.000000 14 C 4.367442 3.299504 1.560058 0.000000 15 C 4.252636 3.831913 2.578839 1.570535 0.000000 16 C 4.427581 4.045799 3.617390 2.577497 1.401545 17 C 4.944575 5.058314 4.761340 3.849073 2.402678 18 C 5.338156 5.808473 5.141458 4.381033 2.810550 19 C 5.168456 5.645205 4.469100 3.880444 2.440702 20 C 4.617325 4.717608 3.187866 2.598362 1.398771 21 C 5.722871 4.671388 2.498541 1.486181 2.456542 22 C 6.866360 5.527810 3.556429 2.580236 3.657580 23 C 8.844653 7.170280 5.617117 4.755796 5.903016 24 C 9.055475 7.607693 5.667678 4.814722 5.818132 25 C 10.421704 9.034270 6.989650 6.187755 7.098108 26 C 11.521980 9.994273 8.107774 7.324261 8.309845 27 C 12.792097 11.320195 9.346827 8.587624 9.510279 28 C 13.070004 11.772082 9.612895 8.875357 9.666839 29 C 12.117161 10.975665 8.696067 7.969265 8.652754 30 C 10.772391 9.605218 7.352837 6.593017 7.318794 31 C 14.446313 13.182078 10.988227 10.272952 11.023969 32 H 1.081509 3.141377 4.475555 5.326611 5.009472 33 H 3.157252 1.079707 2.862580 3.405789 4.220253 34 H 4.569770 3.821588 3.856431 2.805667 2.181865 35 H 6.120748 6.762585 6.214352 5.466656 3.896312 36 H 6.010239 5.285865 2.907821 2.197405 2.686758 37 H 9.665033 7.883083 6.527947 5.703413 6.867854 38 H 11.486192 9.822137 8.148784 7.369581 8.445978 39 H 13.651144 12.096599 10.223436 9.472839 10.439977 40 H 12.514329 11.521794 9.151303 8.462808 9.023414 41 H 10.082089 9.077168 6.727143 5.986121 6.586115 42 H 3.759909 3.343545 1.087041 2.184051 2.840277 43 H 4.118137 2.776078 1.092081 2.162625 3.509221 16 17 18 19 20 16 C 0.000000 17 C 1.389981 0.000000 18 C 2.440775 1.398270 0.000000 19 C 2.811986 2.400619 1.388890 0.000000 20 C 2.397400 2.722802 2.373838 1.371370 0.000000 21 C 3.578528 4.712594 5.019933 4.309514 3.026468 22 C 4.545533 5.719786 6.145881 5.540813 4.330563 23 C 6.513672 7.714644 8.317841 7.868540 6.716883 24 C 6.618048 7.710396 8.084549 7.467938 6.358775 25 C 7.929077 8.933867 9.189730 8.510220 7.478046 26 C 9.053198 10.095684 10.445113 9.834167 8.791829 27 C 10.283580 11.264235 11.524145 10.867950 9.881627 28 C 10.525620 11.404879 11.495511 10.745176 9.841428 29 C 9.582077 10.396100 10.372480 9.551875 8.691767 30 C 8.252576 9.122622 9.165966 8.365115 7.437225 31 C 11.888915 12.721001 12.751185 11.980231 11.128646 32 H 5.087664 5.351740 5.601530 5.501292 5.183091 33 H 4.368929 5.523907 6.420950 6.308040 5.294612 34 H 1.082589 2.133837 3.405991 3.893249 3.399560 35 H 3.404647 2.140937 1.089632 2.180695 3.381514 36 H 3.964224 4.877517 4.875992 3.930173 2.713267 37 H 7.376957 8.585631 9.266337 8.885462 7.746910 38 H 9.094539 10.205313 10.691342 10.169396 9.084014 39 H 11.162825 12.168478 12.488912 11.874940 10.876493 40 H 9.996979 10.713455 10.550786 9.665834 8.897784 41 H 7.589482 8.389948 8.319850 7.446669 6.560036 42 H 4.076689 5.031485 5.114409 4.194466 2.943204 43 H 4.483439 5.720044 6.182631 5.515889 4.198026 21 22 23 24 25 21 C 0.000000 22 C 1.381989 0.000000 23 C 3.805056 2.438227 0.000000 24 C 3.539834 2.235976 1.409189 0.000000 25 C 4.822135 3.621681 2.562655 1.475517 0.000000 26 C 6.042970 4.749035 3.027364 2.514663 1.405286 27 C 7.245139 6.010055 4.415433 3.787147 2.428101 28 C 7.443306 6.358486 5.233944 4.279204 2.803871 29 C 6.496426 5.572822 4.986438 3.768672 2.428329 30 C 5.127100 4.185813 3.809836 2.487757 1.406079 31 C 8.826425 7.775604 6.641179 5.711985 4.236673 32 H 6.656952 7.853480 9.889595 10.056624 11.404159 33 H 4.674019 5.281963 6.609265 7.220354 8.666524 34 H 3.901543 4.644872 6.318750 6.651093 8.025480 35 H 6.059199 7.147662 9.272469 9.007542 10.054469 36 H 1.084090 2.088147 4.470884 3.877805 4.939904 37 H 4.851873 3.501043 1.080837 2.241006 2.945957 38 H 6.225127 4.863019 2.719344 2.752317 2.170124 39 H 8.178552 6.897014 5.066330 4.661707 3.410588 40 H 6.977145 6.213775 5.931730 4.635918 3.411480 41 H 4.500945 3.800257 4.087542 2.679797 2.153257 42 H 2.703399 3.884105 6.092421 5.900610 7.096838 43 H 2.757579 3.449769 5.174214 5.347415 6.662909 26 27 28 29 30 26 C 0.000000 27 C 1.388875 0.000000 28 C 2.416938 1.405005 0.000000 29 C 2.797851 2.434316 1.405914 0.000000 30 C 2.423085 2.797148 2.416423 1.387778 0.000000 31 C 3.726374 2.457309 1.432802 2.458792 3.726250 32 H 12.535363 13.789778 14.020470 13.024697 11.693561 33 H 9.512520 10.866168 11.433774 10.747624 9.378593 34 H 9.035077 10.319989 10.701629 9.871107 8.522205 35 H 11.307087 12.342437 12.261675 11.121201 9.967143 36 H 6.270904 7.347089 7.339505 6.244219 4.941015 37 H 2.888508 4.224759 5.278326 5.317118 4.327129 38 H 1.083854 2.130968 3.390944 3.881571 3.413569 39 H 2.149190 1.083941 2.161506 3.416403 3.881082 40 H 3.881969 3.416149 2.162027 1.084128 2.149114 41 H 3.402236 3.880314 3.400719 2.146155 1.083204 42 H 8.301392 9.454431 9.569063 8.549412 7.260117 43 H 7.672454 8.924915 9.288083 8.478967 7.152366 31 32 33 34 35 31 C 0.000000 32 H 15.383304 0.000000 33 H 12.854151 4.172111 0.000000 34 H 12.091477 5.300455 3.923316 0.000000 35 H 13.475593 6.237711 7.399717 4.269379 0.000000 36 H 8.660341 6.851511 5.457045 4.524334 5.863097 37 H 6.612822 10.724930 7.216767 7.074816 10.207003 38 H 4.586343 12.528237 9.237330 8.948382 11.580799 39 H 2.679975 14.667441 11.576752 11.131257 13.309108 40 H 2.681351 13.372791 11.380329 10.385862 11.242278 41 H 4.602085 10.958173 8.962185 7.972838 9.106271 42 H 10.895019 4.604006 3.842244 4.549728 6.149903 43 H 10.665095 5.145473 2.773804 4.544948 7.263643 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625093 2.215082 0.000000 39 H 8.346878 4.664044 2.451812 0.000000 40 H 6.567747 6.342143 4.965657 4.311606 0.000000 41 H 4.135537 4.814507 4.308558 4.964253 2.477343 42 H 2.688670 7.065634 8.472894 10.384699 8.888598 43 H 3.309785 6.004051 7.634401 9.744130 9.012621 41 42 43 41 H 0.000000 42 H 6.527587 0.000000 43 H 6.648529 1.781528 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100018 0.0578080 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7276299566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000476 -0.000269 0.000157 Rot= 1.000000 0.000005 -0.000001 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2445 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2926 230. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233854 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002010 -0.000004631 0.000002211 2 9 0.000000740 0.000003061 0.000000492 3 9 0.000007508 0.000005555 0.000005936 4 8 -0.000006276 -0.000001815 -0.000003438 5 1 0.000003919 0.000001148 0.000000732 6 7 0.000000748 -0.000000514 0.000003980 7 7 0.000002127 -0.000002925 -0.000001707 8 7 -0.000003416 -0.000002398 0.000004781 9 7 0.000000109 -0.000001952 -0.000002869 10 7 0.000001714 0.000000606 0.000004416 11 6 -0.000002419 0.000003307 -0.000005195 12 6 -0.000002217 -0.000002487 -0.000005640 13 6 -0.000001242 -0.000003653 -0.000001591 14 6 0.000006602 0.000003916 -0.000000618 15 6 -0.000000451 -0.000004549 0.000001863 16 6 -0.000000139 0.000006553 -0.000002972 17 6 -0.000003576 -0.000004101 -0.000002476 18 6 0.000002425 0.000008232 0.000004355 19 6 0.000005728 -0.000000992 0.000004501 20 6 -0.000011258 -0.000000007 -0.000011908 21 6 -0.000004428 -0.000000773 0.000004760 22 6 -0.000000528 0.000005791 0.000002089 23 6 0.000000793 0.000004804 -0.000001326 24 6 -0.000000225 -0.000003905 -0.000002558 25 6 -0.000000031 -0.000001679 0.000003369 26 6 0.000000301 -0.000001257 -0.000004675 27 6 -0.000000195 -0.000001145 0.000003376 28 6 0.000000995 0.000000415 0.000003470 29 6 0.000001361 0.000002215 -0.000000020 30 6 0.000002151 -0.000001303 0.000000352 31 6 0.000001653 -0.000003368 -0.000005853 32 1 -0.000000552 -0.000000064 -0.000000038 33 1 -0.000002545 0.000000520 0.000000885 34 1 -0.000000172 0.000001576 0.000004167 35 1 0.000000366 0.000000481 0.000000390 36 1 0.000001131 -0.000001065 -0.000001271 37 1 -0.000000862 -0.000000586 -0.000001440 38 1 -0.000001491 0.000000341 0.000000202 39 1 0.000000156 -0.000000020 -0.000001171 40 1 0.000002449 -0.000001479 0.000000489 41 1 0.000001340 -0.000000388 0.000000399 42 1 0.000000986 -0.000001876 -0.000000060 43 1 -0.000001268 0.000000409 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011908 RMS 0.000003226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009935 RMS 0.000001573 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.80D-09 DEPred=-1.89D-09 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.12D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00261 0.00811 0.00999 0.01107 Eigenvalues --- 0.01189 0.01471 0.01501 0.01611 0.01732 Eigenvalues --- 0.01747 0.01762 0.01947 0.02016 0.02018 Eigenvalues --- 0.02023 0.02083 0.02087 0.02127 0.02129 Eigenvalues --- 0.02136 0.02156 0.02160 0.02165 0.02203 Eigenvalues --- 0.02244 0.02297 0.02338 0.02409 0.02444 Eigenvalues --- 0.02459 0.02767 0.03697 0.04400 0.04791 Eigenvalues --- 0.05488 0.06479 0.06759 0.06870 0.07599 Eigenvalues --- 0.07966 0.08267 0.09420 0.12088 0.13036 Eigenvalues --- 0.15742 0.15773 0.15981 0.16000 0.16003 Eigenvalues --- 0.16007 0.16007 0.16013 0.16090 0.16238 Eigenvalues --- 0.17048 0.18105 0.20089 0.22012 0.22369 Eigenvalues --- 0.22443 0.22999 0.23427 0.23680 0.23854 Eigenvalues --- 0.23921 0.24091 0.24623 0.24868 0.24972 Eigenvalues --- 0.25027 0.25107 0.25222 0.25780 0.26483 Eigenvalues --- 0.26771 0.28155 0.31371 0.32843 0.34221 Eigenvalues --- 0.34451 0.34689 0.35012 0.35129 0.35287 Eigenvalues --- 0.35383 0.35398 0.35534 0.35556 0.35717 Eigenvalues --- 0.35896 0.35986 0.36185 0.36924 0.38565 Eigenvalues --- 0.38933 0.40202 0.40724 0.41309 0.41919 Eigenvalues --- 0.42486 0.44041 0.44486 0.44849 0.44982 Eigenvalues --- 0.45679 0.46105 0.46131 0.46622 0.47750 Eigenvalues --- 0.48692 0.49948 0.50516 0.50826 0.52401 Eigenvalues --- 0.52713 0.53543 0.54321 0.55036 0.58511 Eigenvalues --- 0.62851 0.64858 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.17917408D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075275 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38072 0.00000 -0.00004 0.00001 -0.00003 3.38070 R2 3.19957 -0.00000 0.00001 -0.00000 0.00000 3.19958 R3 2.56573 -0.00000 0.00001 -0.00001 0.00001 2.56574 R4 2.61929 0.00001 -0.00004 0.00002 -0.00002 2.61926 R5 1.83171 -0.00001 -0.00000 0.00000 -0.00000 1.83171 R6 2.68127 0.00000 -0.00002 0.00001 -0.00001 2.68126 R7 2.57925 0.00000 -0.00000 0.00000 -0.00000 2.57925 R8 2.50318 -0.00000 0.00001 -0.00000 0.00000 2.50318 R9 2.57742 0.00000 -0.00000 -0.00000 -0.00000 2.57742 R10 2.50226 -0.00000 0.00000 0.00000 0.00000 2.50226 R11 2.55458 -0.00000 -0.00001 0.00000 -0.00000 2.55457 R12 2.73981 -0.00000 -0.00001 -0.00000 -0.00001 2.73980 R13 2.54546 -0.00000 0.00000 -0.00000 0.00000 2.54546 R14 2.53618 0.00000 0.00000 0.00000 0.00000 2.53618 R15 2.19941 0.00000 0.00000 0.00000 0.00000 2.19941 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94808 -0.00000 0.00001 -0.00000 0.00000 2.94808 R19 2.05421 -0.00000 -0.00000 0.00000 -0.00000 2.05421 R20 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R21 2.96788 0.00000 0.00002 -0.00000 0.00002 2.96790 R22 2.80848 0.00000 -0.00001 0.00000 -0.00001 2.80847 R23 2.64854 -0.00000 -0.00000 0.00000 -0.00000 2.64854 R24 2.64329 0.00000 -0.00001 0.00000 -0.00000 2.64329 R25 2.62668 -0.00000 -0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64235 0.00000 -0.00000 0.00001 0.00000 2.64235 R28 2.62462 -0.00000 0.00000 -0.00000 -0.00000 2.62462 R29 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05910 R30 2.59151 -0.00001 0.00002 -0.00001 0.00001 2.59152 R31 2.61158 -0.00000 0.00001 -0.00000 0.00001 2.61159 R32 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R33 2.66298 -0.00000 0.00000 -0.00000 0.00000 2.66298 R34 2.04249 -0.00000 -0.00000 0.00000 0.00000 2.04249 R35 2.78832 0.00000 0.00000 0.00000 0.00001 2.78833 R36 2.65561 -0.00000 0.00000 -0.00000 0.00000 2.65561 R37 2.65710 -0.00000 -0.00000 0.00000 0.00000 2.65710 R38 2.62459 0.00000 -0.00000 -0.00000 -0.00000 2.62459 R39 2.04819 -0.00000 -0.00001 0.00000 -0.00001 2.04818 R40 2.65507 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04835 -0.00000 -0.00000 0.00000 -0.00000 2.04835 R42 2.65679 0.00000 -0.00000 0.00000 -0.00000 2.65679 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62252 0.00000 0.00000 -0.00000 0.00000 2.62252 R45 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55061 -0.00000 0.00001 -0.00000 0.00000 1.55061 A2 1.90978 0.00000 -0.00001 0.00001 0.00001 1.90979 A3 1.78925 0.00000 0.00001 -0.00001 -0.00000 1.78925 A4 1.78549 0.00000 -0.00000 0.00000 -0.00000 1.78549 A5 1.91155 -0.00000 0.00001 -0.00001 0.00000 1.91155 A6 2.11340 0.00000 0.00002 -0.00000 0.00002 2.11342 A7 2.25794 0.00000 -0.00003 0.00001 -0.00002 2.25791 A8 1.96360 -0.00000 -0.00000 0.00000 -0.00000 1.96360 A9 2.01090 -0.00000 -0.00000 0.00000 0.00000 2.01090 A10 2.15052 0.00000 0.00001 -0.00000 0.00000 2.15052 A11 2.12175 0.00000 -0.00000 -0.00000 -0.00000 2.12174 A12 1.92758 0.00000 -0.00001 0.00001 -0.00000 1.92758 A13 2.21429 0.00000 -0.00001 0.00000 -0.00001 2.21428 A14 2.14132 -0.00000 0.00002 -0.00001 0.00001 2.14133 A15 1.96598 -0.00000 -0.00001 -0.00000 -0.00001 1.96598 A16 1.87677 -0.00000 0.00002 0.00001 0.00003 1.87680 A17 1.90426 0.00000 -0.00002 -0.00000 -0.00002 1.90423 A18 1.91817 0.00000 0.00000 0.00001 0.00002 1.91819 A19 1.88421 -0.00000 -0.00001 -0.00001 -0.00002 1.88419 A20 1.91426 -0.00000 0.00001 -0.00000 0.00000 1.91427 A21 1.83065 -0.00000 -0.00001 0.00000 -0.00000 1.83064 A22 1.95420 -0.00000 0.00000 -0.00000 0.00000 1.95420 A23 1.95488 -0.00000 0.00000 0.00000 0.00000 1.95488 A24 1.93600 0.00000 0.00002 0.00000 0.00002 1.93602 A25 1.92313 0.00000 0.00002 0.00001 0.00003 1.92315 A26 1.86626 -0.00000 -0.00003 -0.00001 -0.00004 1.86621 A27 2.09739 -0.00000 -0.00001 0.00000 -0.00001 2.09738 A28 2.12932 0.00000 0.00000 0.00000 0.00000 2.12933 A29 2.05542 -0.00000 0.00001 -0.00000 0.00001 2.05543 A30 2.07329 0.00000 -0.00000 0.00000 -0.00000 2.07329 A31 2.13558 -0.00001 0.00003 -0.00001 0.00001 2.13559 A32 2.07320 0.00000 -0.00003 0.00001 -0.00001 2.07319 A33 2.06207 0.00000 -0.00000 0.00000 -0.00000 2.06207 A34 2.08777 0.00000 0.00000 -0.00000 0.00000 2.08778 A35 2.13243 -0.00000 0.00000 -0.00000 -0.00000 2.13243 A36 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A37 2.06343 -0.00000 0.00001 -0.00001 0.00000 2.06343 A38 2.14307 0.00000 -0.00001 0.00000 -0.00000 2.14306 A39 2.07054 -0.00000 0.00000 -0.00000 0.00000 2.07054 A40 2.04337 0.00000 0.00001 -0.00000 0.00001 2.04338 A41 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A42 2.15621 0.00000 -0.00001 0.00000 -0.00001 2.15620 A43 2.23711 -0.00000 0.00000 -0.00000 0.00000 2.23711 A44 2.03567 -0.00000 0.00001 -0.00000 0.00001 2.03568 A45 2.01040 0.00000 -0.00001 0.00001 -0.00001 2.01039 A46 1.96169 -0.00000 0.00001 -0.00000 0.00001 1.96170 A47 2.19348 -0.00000 0.00002 -0.00001 0.00001 2.19349 A48 2.12697 0.00000 -0.00002 0.00001 -0.00001 2.12695 A49 1.95370 0.00000 -0.00001 0.00000 -0.00000 1.95369 A50 2.09851 -0.00000 -0.00002 -0.00000 -0.00002 2.09848 A51 2.23096 0.00000 0.00003 -0.00000 0.00003 2.23099 A52 1.99513 0.00000 -0.00000 -0.00000 -0.00000 1.99512 A53 2.10078 -0.00000 -0.00002 0.00000 -0.00002 2.10076 A54 2.18724 -0.00000 0.00002 -0.00000 0.00002 2.18727 A55 2.12191 0.00000 0.00002 -0.00000 0.00002 2.12193 A56 2.08331 -0.00000 -0.00001 0.00000 -0.00001 2.08330 A57 2.07797 0.00000 -0.00001 0.00000 -0.00001 2.07796 A58 2.10630 -0.00000 0.00001 -0.00000 0.00001 2.10630 A59 2.10838 0.00000 0.00000 0.00000 0.00001 2.10839 A60 2.06850 -0.00000 -0.00001 -0.00000 -0.00001 2.06848 A61 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A62 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A63 2.09447 0.00000 -0.00000 0.00000 -0.00000 2.09447 A64 2.09438 -0.00000 -0.00000 0.00000 -0.00000 2.09437 A65 2.09391 -0.00000 0.00000 -0.00000 0.00000 2.09391 A66 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A67 2.09010 -0.00000 0.00000 -0.00000 0.00000 2.09011 A68 2.09373 0.00000 -0.00000 0.00000 0.00000 2.09373 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10701 0.00000 0.00000 0.00000 0.00001 2.10701 A71 2.08045 -0.00000 -0.00000 0.00000 -0.00000 2.08045 A72 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A73 3.14199 -0.00000 -0.00000 0.00000 -0.00000 3.14199 A74 3.14135 0.00000 0.00004 -0.00002 0.00002 3.14137 D1 -0.00686 -0.00000 0.00007 -0.00006 0.00000 -0.00685 D2 3.08603 0.00000 0.00008 -0.00004 0.00004 3.08607 D3 0.00165 0.00000 -0.00004 0.00006 0.00003 0.00167 D4 3.13733 0.00000 0.00006 0.00003 0.00009 3.13742 D5 -2.91226 0.00000 0.00020 -0.00006 0.00015 -2.91212 D6 -0.81126 -0.00000 0.00022 -0.00005 0.00017 -0.81109 D7 1.28507 -0.00000 0.00018 -0.00007 0.00012 1.28518 D8 0.00202 0.00000 -0.00006 0.00010 0.00004 0.00206 D9 3.13615 0.00000 -0.00002 0.00002 0.00001 3.13616 D10 -0.00398 -0.00000 0.00005 -0.00011 -0.00005 -0.00404 D11 3.13789 -0.00000 0.00003 -0.00002 0.00001 3.13790 D12 -0.00320 0.00000 -0.00001 -0.00002 -0.00003 -0.00323 D13 -3.12098 -0.00000 0.00007 -0.00002 0.00005 -3.12093 D14 0.00072 -0.00000 0.00005 -0.00005 -0.00001 0.00071 D15 -3.13355 0.00000 -0.00000 0.00002 0.00002 -3.13353 D16 0.00476 0.00000 -0.00003 0.00008 0.00005 0.00482 D17 -3.13710 -0.00000 -0.00001 0.00000 -0.00001 -3.13710 D18 3.11998 0.00000 -0.00012 0.00009 -0.00003 3.11995 D19 -0.02188 0.00000 -0.00010 0.00001 -0.00009 -0.02197 D20 1.78835 0.00000 -0.00034 0.00006 -0.00028 1.78807 D21 -0.32766 0.00000 -0.00035 0.00004 -0.00031 -0.32797 D22 -2.40272 0.00000 -0.00036 0.00004 -0.00032 -2.40304 D23 -1.32421 0.00000 -0.00024 0.00006 -0.00019 -1.32439 D24 2.84297 -0.00000 -0.00026 0.00003 -0.00022 2.84275 D25 0.76790 0.00000 -0.00027 0.00004 -0.00023 0.76767 D26 0.01040 -0.00000 -0.00008 0.00004 -0.00004 0.01036 D27 -3.08461 -0.00000 -0.00010 0.00002 -0.00007 -3.08468 D28 -0.00931 0.00000 0.00005 0.00000 0.00006 -0.00926 D29 3.14061 0.00000 0.00004 -0.00002 0.00002 3.14064 D30 1.13034 -0.00000 0.00006 -0.00015 -0.00010 1.13024 D31 -0.98270 0.00000 0.00004 -0.00015 -0.00011 -0.98281 D32 -3.04588 -0.00000 0.00006 -0.00015 -0.00008 -3.04596 D33 -3.06060 -0.00000 0.00008 -0.00014 -0.00006 -3.06065 D34 1.10955 0.00000 0.00007 -0.00014 -0.00007 1.10948 D35 -0.95363 -0.00000 0.00009 -0.00013 -0.00004 -0.95367 D36 -0.97332 -0.00000 0.00009 -0.00014 -0.00005 -0.97337 D37 -3.08636 0.00000 0.00008 -0.00014 -0.00006 -3.08642 D38 1.13365 -0.00000 0.00009 -0.00013 -0.00004 1.13361 D39 -0.03734 0.00000 -0.00002 0.00006 0.00005 -0.03729 D40 -3.12851 0.00000 -0.00001 0.00004 0.00003 -3.12848 D41 2.00117 -0.00000 -0.00001 0.00007 0.00005 2.00122 D42 -1.09000 -0.00000 -0.00000 0.00004 0.00004 -1.08997 D43 -2.18466 0.00000 -0.00000 0.00007 0.00007 -2.18459 D44 1.00735 0.00000 0.00001 0.00005 0.00005 1.00741 D45 0.12793 0.00000 -0.00020 0.00002 -0.00019 0.12774 D46 -3.01574 0.00000 -0.00013 0.00002 -0.00011 -3.01584 D47 -1.90277 0.00000 -0.00021 0.00001 -0.00020 -1.90298 D48 1.23675 0.00000 -0.00013 0.00001 -0.00012 1.23663 D49 2.27483 -0.00000 -0.00022 0.00000 -0.00021 2.27462 D50 -0.86883 -0.00000 -0.00014 0.00001 -0.00013 -0.86896 D51 -3.11229 0.00000 -0.00002 -0.00001 -0.00002 -3.11231 D52 -0.02200 0.00000 -0.00006 0.00001 -0.00004 -0.02204 D53 -0.01902 0.00000 -0.00002 0.00001 -0.00001 -0.01903 D54 3.07127 0.00000 -0.00006 0.00003 -0.00003 3.07124 D55 0.04766 0.00000 0.00010 -0.00006 0.00004 0.04770 D56 -3.13272 -0.00000 0.00000 0.00003 0.00004 -3.13268 D57 -3.04468 0.00000 0.00011 -0.00008 0.00003 -3.04465 D58 0.05813 0.00000 0.00001 0.00001 0.00002 0.05815 D59 -3.14077 -0.00000 -0.00002 0.00001 -0.00001 -3.14078 D60 -0.04524 -0.00000 0.00001 -0.00003 -0.00001 -0.04525 D61 0.05027 -0.00000 0.00001 -0.00001 0.00001 0.05028 D62 -3.13739 -0.00000 0.00005 -0.00004 0.00001 -3.13738 D63 -3.11542 0.00000 0.00004 -0.00003 0.00002 -3.11540 D64 0.07288 0.00000 0.00002 -0.00000 0.00002 0.07290 D65 0.07290 0.00000 0.00001 0.00001 0.00002 0.07292 D66 -3.02199 -0.00000 -0.00001 0.00004 0.00002 -3.02196 D67 -0.03413 -0.00000 -0.00002 0.00001 -0.00000 -0.03413 D68 3.05851 -0.00000 0.00000 -0.00001 -0.00001 3.05850 D69 3.07088 -0.00000 -0.00009 0.00007 -0.00002 3.07086 D70 -0.03109 0.00000 0.00001 -0.00003 -0.00002 -0.03111 D71 0.06427 0.00000 0.00012 -0.00001 0.00012 0.06439 D72 -3.13035 0.00000 0.00014 0.00002 0.00016 -3.13019 D73 -3.07527 0.00000 0.00005 -0.00001 0.00004 -3.07524 D74 0.01329 0.00000 0.00007 0.00001 0.00008 0.01337 D75 0.00392 -0.00000 0.00000 -0.00005 -0.00005 0.00387 D76 3.13670 -0.00000 0.00001 -0.00003 -0.00002 3.13668 D77 -3.13121 -0.00000 -0.00011 -0.00002 -0.00013 -3.13134 D78 0.00157 -0.00000 -0.00010 0.00001 -0.00009 0.00148 D79 -3.08778 -0.00000 -0.00100 -0.00007 -0.00107 -3.08885 D80 0.05380 -0.00000 -0.00096 -0.00007 -0.00103 0.05277 D81 0.06312 -0.00000 -0.00100 -0.00010 -0.00111 0.06201 D82 -3.07848 -0.00000 -0.00097 -0.00010 -0.00107 -3.07955 D83 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D84 0.00670 -0.00000 -0.00007 -0.00001 -0.00008 0.00662 D85 0.00217 -0.00000 -0.00003 -0.00000 -0.00003 0.00214 D86 -3.13488 -0.00000 -0.00011 -0.00001 -0.00012 -3.13500 D87 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D88 -0.00083 0.00000 -0.00001 -0.00000 -0.00001 -0.00084 D89 -0.00203 0.00000 0.00003 0.00000 0.00003 -0.00200 D90 3.14075 0.00000 0.00002 0.00000 0.00002 3.14078 D91 -0.00072 0.00000 0.00001 -0.00000 0.00001 -0.00070 D92 -3.14084 -0.00000 -0.00001 -0.00000 -0.00001 -3.14085 D93 3.13644 0.00000 0.00009 0.00001 0.00010 3.13654 D94 -0.00368 0.00000 0.00006 0.00001 0.00007 -0.00361 D95 -0.00091 0.00000 0.00001 0.00000 0.00001 -0.00091 D96 3.14109 -0.00000 -0.00001 0.00000 -0.00001 3.14108 D97 3.13921 0.00000 0.00003 0.00000 0.00004 3.13925 D98 -0.00197 0.00000 0.00002 0.00000 0.00002 -0.00195 D99 0.00106 0.00000 -0.00001 0.00000 -0.00001 0.00105 D100 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D101 -3.14094 0.00000 0.00001 -0.00000 0.00001 -3.14094 D102 0.00012 0.00000 0.00002 -0.00000 0.00001 0.00014 D103 0.00043 -0.00000 -0.00001 -0.00000 -0.00001 0.00042 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14063 -0.00000 -0.00002 -0.00000 -0.00002 -3.14065 D106 -0.00024 -0.00000 -0.00001 -0.00000 -0.00001 -0.00025 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004591 0.000006 NO RMS Displacement 0.000753 0.000004 NO Predicted change in Energy=-2.866923D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174737 5.334490 7.729158 2 9 0 -0.349326 7.450794 1.365230 3 9 0 2.902241 10.173383 4.808994 4 8 0 2.668875 5.922905 5.013989 5 1 0 1.720631 5.727184 4.968529 6 7 0 5.257128 6.048540 1.669372 7 7 0 4.960344 8.129153 2.529104 8 7 0 4.756505 7.179625 3.486758 9 7 0 1.852667 7.721317 8.754130 10 7 0 -0.049148 9.150531 16.000356 11 6 0 5.256550 7.398112 1.465530 12 6 0 4.935190 5.951598 2.950619 13 6 0 4.376003 7.547296 4.836602 14 6 0 2.856844 7.325714 5.113802 15 6 0 1.977010 8.111612 4.077044 16 6 0 1.169326 7.415292 3.167587 17 6 0 0.429372 8.138465 2.239399 18 6 0 0.423599 9.536562 2.218121 19 6 0 1.249242 10.225266 3.097333 20 6 0 2.010746 9.506817 3.983116 21 6 0 2.500963 7.840754 6.461692 22 6 0 2.168375 7.118186 7.591818 23 6 0 1.759208 5.493077 9.362843 24 6 0 1.629707 6.843411 9.744473 25 6 0 1.271616 7.317641 11.095042 26 6 0 1.093967 6.424632 12.165465 27 6 0 0.754415 6.891216 13.428785 28 6 0 0.586980 8.269839 13.641870 29 6 0 0.764214 9.172127 12.578359 30 6 0 1.103288 8.695376 11.319921 31 6 0 0.236084 8.755561 14.943355 32 1 0 5.486399 7.853319 0.511792 33 1 0 4.821633 5.043225 3.523097 34 1 0 1.136758 6.333792 3.131580 35 1 0 -0.264900 10.038786 1.539125 36 1 0 2.500648 8.917696 6.585981 37 1 0 1.620562 4.614496 9.976911 38 1 0 1.222646 5.357616 12.025287 39 1 0 0.619926 6.195666 14.249181 40 1 0 0.635349 10.235816 12.743565 41 1 0 1.240409 9.385842 10.496645 42 1 0 4.628163 8.595742 4.973840 43 1 0 4.940051 6.937530 5.545597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165837 0.000000 3 F 5.698378 5.463029 0.000000 4 O 2.821799 4.975683 4.261813 0.000000 5 H 2.825154 4.498813 4.603297 0.969299 0.000000 6 N 6.836082 5.787153 5.693597 4.230993 4.847115 7 N 6.527658 5.477897 3.689521 4.036461 4.713385 8 N 5.297925 5.535696 3.761541 2.875758 3.677195 9 N 2.617487 7.714778 4.762177 4.229555 4.280745 10 N 9.376596 14.736558 11.619101 11.768835 11.685574 11 C 7.279365 5.607020 4.942029 4.632911 5.250308 12 C 5.552960 5.717268 5.040824 3.065046 3.802068 13 C 4.255463 5.864168 3.011490 2.363134 3.221989 14 C 3.357132 4.934264 2.864296 1.418862 1.966566 15 C 4.592325 3.633518 2.375437 2.479311 2.558511 16 C 5.113563 2.357128 3.647503 2.808036 2.529237 17 C 6.406718 1.357730 4.105947 4.197908 3.863907 18 C 7.148107 2.382281 3.641680 5.090841 4.874259 19 C 6.799268 3.640507 2.380101 4.919273 4.894521 20 C 5.609639 4.080502 1.386055 3.786854 3.916738 21 C 2.827412 5.852362 2.886796 2.408773 2.702894 22 C 1.788987 6.724570 4.197248 2.885203 3.002833 23 C 1.693145 8.499434 6.629429 4.463717 4.400714 24 C 2.575926 8.631175 6.088268 4.929977 4.905493 25 C 4.009699 9.864807 7.094265 6.393499 6.345497 26 C 4.694389 10.944459 8.452257 7.340005 7.257756 27 C 6.076714 12.126860 9.470299 8.683983 8.594444 28 C 6.789507 12.339505 9.327572 9.180562 9.109176 29 C 6.342853 11.399001 8.120142 8.450140 8.407846 30 C 5.033600 10.136811 6.914687 7.064165 7.037858 31 C 8.216248 13.653227 10.574682 10.608238 10.529582 32 H 8.330786 5.911520 5.525081 5.651082 6.209990 33 H 4.978137 6.098491 5.626377 2.762420 3.489024 34 H 4.818063 2.564397 4.546769 2.461640 2.020708 35 H 8.148542 2.595201 4.554222 6.133693 5.856028 36 H 3.775240 6.126205 2.212625 3.386478 3.661140 37 H 2.424437 9.278259 7.697486 5.238462 5.131469 38 H 4.400424 10.976762 8.836715 7.181185 7.083953 39 H 6.757940 12.981178 10.495157 9.463686 9.357431 40 H 7.178927 11.755528 8.252279 9.082003 9.052999 41 H 4.994538 9.468601 5.977565 6.640178 6.646537 42 H 4.924109 6.253668 2.344127 3.314285 4.084409 43 H 3.871000 6.761391 3.894354 2.543681 3.487494 6 7 8 9 10 6 N 0.000000 7 N 2.270720 0.000000 8 N 2.198378 1.363912 0.000000 9 N 8.036313 6.969572 6.039115 0.000000 10 N 15.593461 14.408778 13.548761 7.626752 0.000000 11 C 1.364880 1.324140 2.093596 8.050750 15.571852 12 C 1.324626 2.218119 1.351822 6.805483 14.330822 13 C 3.613031 2.450421 1.449842 4.663104 12.115351 14 C 4.388238 3.427957 2.505459 3.796955 11.414544 15 C 4.562053 3.361057 2.990423 4.694990 12.138783 16 C 4.563199 3.910125 3.609053 5.636495 13.006756 17 C 5.291497 4.540233 4.604277 6.681430 13.806420 18 C 5.985851 4.760205 5.093002 6.932299 13.795743 19 C 5.962152 4.299866 4.661382 6.215564 13.012644 20 C 5.277507 3.565422 3.633372 5.096625 12.197712 21 C 5.811610 4.647255 3.791411 2.385335 9.960155 22 C 6.764606 5.869260 4.853216 1.347000 8.930362 23 C 8.469562 7.993507 6.808568 2.311778 7.791258 24 C 8.888040 8.050331 7.003492 1.342091 6.875859 25 C 10.312041 9.361654 8.369557 2.445494 5.400557 26 C 11.297846 10.522059 9.450088 3.727496 4.841862 27 C 12.620155 11.748420 10.721185 4.873153 3.516134 28 C 13.041670 11.943185 11.031763 5.078665 2.596678 29 C 12.204469 10.939965 10.127470 4.232529 3.517399 30 C 10.834815 9.616442 8.775074 2.844932 4.841669 31 C 14.447750 13.297543 12.416578 6.479931 1.163877 32 H 2.156335 2.102942 3.136405 9.008750 16.499112 33 H 2.153279 3.245030 2.137701 6.584120 14.009871 34 H 4.381424 4.266862 3.734188 5.835308 13.226707 35 H 6.814089 5.650657 6.097753 7.868358 14.490092 36 H 6.324814 4.809381 4.208914 2.559702 9.756339 37 H 9.181302 8.886889 7.650890 3.346849 7.723046 38 H 11.135502 10.574937 9.418829 4.084663 5.639578 39 H 13.408090 12.646652 11.571915 5.834625 3.499357 40 H 12.709519 11.290652 10.583605 4.870335 3.500439 41 H 10.256333 8.882505 8.146707 2.486335 5.657665 42 H 4.219401 2.510933 2.057492 4.770597 11.990375 43 H 3.989482 3.243395 2.081133 4.521166 11.793705 11 12 13 14 15 11 C 0.000000 12 C 2.097895 0.000000 13 C 3.487369 2.532958 0.000000 14 C 4.367346 3.299557 1.560058 0.000000 15 C 4.252584 3.832143 2.578866 1.570545 0.000000 16 C 4.427493 4.046135 3.617432 2.577498 1.401545 17 C 4.944557 5.058717 4.761391 3.849075 2.402675 18 C 5.338237 5.808870 5.141509 4.381038 2.810545 19 C 5.168568 5.645527 4.469140 3.880456 2.440699 20 C 4.617371 4.717839 3.187884 2.598374 1.398770 21 C 5.722834 4.671404 2.498562 1.486179 2.456509 22 C 6.866337 5.527831 3.556539 2.580236 3.657479 23 C 8.844665 7.170336 5.617320 4.755808 5.902866 24 C 9.055527 7.607760 5.667874 4.814727 5.817964 25 C 10.421788 9.034350 6.989852 6.187750 7.097906 26 C 11.522299 9.994606 8.108290 7.324318 8.309526 27 C 12.792405 11.320501 9.347296 8.587662 9.509951 28 C 13.070120 11.772172 9.613090 8.875337 9.666598 29 C 12.117061 10.975529 8.695970 7.969188 8.652625 30 C 10.772255 9.605051 7.352698 6.592939 7.318704 31 C 14.446436 13.182167 10.988416 10.272924 11.023712 32 H 1.081509 3.141377 4.475557 5.326483 5.009346 33 H 3.157250 1.079708 2.862560 3.405949 4.220632 34 H 4.569594 3.821899 3.856475 2.805674 2.181873 35 H 6.120864 6.763013 6.214407 5.466659 3.896305 36 H 6.010253 5.285885 2.907796 2.197406 2.686770 37 H 9.665016 7.883108 6.528135 5.703414 6.867701 38 H 11.486708 9.822698 8.149574 7.369711 8.445598 39 H 13.651589 12.097049 10.224073 9.472907 10.439583 40 H 12.514077 11.521500 9.150994 8.462684 9.023352 41 H 10.081740 9.076781 6.726685 5.985983 6.586161 42 H 3.759977 3.343529 1.087041 2.184063 2.840288 43 H 4.118161 2.775968 1.092080 2.162611 3.509235 16 17 18 19 20 16 C 0.000000 17 C 1.389980 0.000000 18 C 2.440774 1.398271 0.000000 19 C 2.811988 2.400621 1.388889 0.000000 20 C 2.397406 2.722808 2.373842 1.371375 0.000000 21 C 3.578464 4.712524 5.019870 4.309480 3.026453 22 C 4.545348 5.719571 6.145681 5.540681 4.330489 23 C 6.513376 7.714272 8.317491 7.868309 6.716758 24 C 6.617736 7.710000 8.084165 7.467675 6.358629 25 C 7.928716 8.933395 9.189259 8.509885 7.477854 26 C 9.052563 10.094836 10.444288 9.833614 8.791541 27 C 10.282946 11.263376 11.523293 10.867366 9.881316 28 C 10.525207 11.404317 11.494926 10.744745 9.841177 29 C 9.581921 10.395897 10.372240 9.551660 8.691609 30 C 8.252486 9.122510 9.165824 8.364976 7.437111 31 C 11.888481 12.720404 12.750558 11.979765 11.128372 32 H 5.087459 5.351585 5.601501 5.501332 5.183079 33 H 4.369489 5.524522 6.421506 6.308471 5.294937 34 H 1.082589 2.133829 3.405986 3.893250 3.399567 35 H 3.404646 2.140938 1.089631 2.180691 3.381515 36 H 3.964221 4.877516 4.875995 3.930193 2.713296 37 H 7.376650 8.585243 9.265974 8.885225 7.746782 38 H 9.093719 10.204215 10.690302 10.168731 9.083694 39 H 11.162036 12.167401 12.487856 11.874234 10.876130 40 H 9.996992 10.713488 10.550771 9.665753 8.897676 41 H 7.589678 8.390223 8.320087 7.446780 6.560040 42 H 4.076711 5.031513 5.114439 4.194489 2.943207 43 H 4.483476 5.720089 6.182669 5.515911 4.198025 21 22 23 24 25 21 C 0.000000 22 C 1.381992 0.000000 23 C 3.805057 2.438222 0.000000 24 C 3.539834 2.235976 1.409189 0.000000 25 C 4.822123 3.621677 2.562673 1.475520 0.000000 26 C 6.043018 4.749065 3.027381 2.514676 1.405286 27 C 7.245166 6.010074 4.415460 3.787159 2.428104 28 C 7.443278 6.358478 5.233985 4.279215 2.803879 29 C 6.496342 5.572785 4.986478 3.768674 2.428334 30 C 5.127012 4.185772 3.809869 2.487755 1.406079 31 C 8.826390 7.775593 6.641222 5.711994 4.236680 32 H 6.656899 7.853437 9.889580 10.056659 11.404233 33 H 4.674080 5.282019 6.609345 7.220428 8.666599 34 H 3.901491 4.644699 6.318455 6.650793 8.025140 35 H 6.059126 7.147434 9.272057 9.007091 10.053908 36 H 1.084090 2.088145 4.470873 3.877792 4.939872 37 H 4.851867 3.501033 1.080837 2.241021 2.946009 38 H 6.225243 4.863092 2.719349 2.752344 2.170127 39 H 8.178606 6.897045 5.066350 4.661719 3.410589 40 H 6.977017 6.213718 5.931771 4.635915 3.411482 41 H 4.500793 3.800185 4.087576 2.679789 2.153256 42 H 2.703459 3.884267 6.092682 5.900876 7.097117 43 H 2.757571 3.449904 5.174512 5.347691 6.663200 26 27 28 29 30 26 C 0.000000 27 C 1.388875 0.000000 28 C 2.416939 1.405005 0.000000 29 C 2.797847 2.434312 1.405913 0.000000 30 C 2.423079 2.797144 2.416424 1.387779 0.000000 31 C 3.726374 2.457310 1.432801 2.458792 3.726251 32 H 12.535657 13.790070 14.020583 13.024605 11.693433 33 H 9.512849 10.866461 11.433848 10.747476 9.378419 34 H 9.034443 10.319366 10.701248 9.870996 8.522154 35 H 11.306093 12.341402 12.260967 11.120920 9.966978 36 H 6.270946 7.347103 7.339443 6.244080 4.940873 37 H 2.888540 4.224819 5.278423 5.317223 4.327219 38 H 1.083851 2.130957 3.390937 3.881565 3.413566 39 H 2.149189 1.083941 2.161505 3.416399 3.881076 40 H 3.881965 3.416145 2.162026 1.084128 2.149113 41 H 3.402230 3.880308 3.400716 2.146152 1.083203 42 H 8.302032 9.455021 9.569332 8.549329 7.259987 43 H 7.673205 8.925600 9.288375 8.478843 7.152173 31 32 33 34 35 31 C 0.000000 32 H 15.383429 0.000000 33 H 12.854221 4.172110 0.000000 34 H 12.091080 5.300154 3.923921 0.000000 35 H 13.474830 6.237718 7.400310 4.269372 0.000000 36 H 8.660269 6.851524 5.457082 4.524338 5.863092 37 H 6.612924 10.724885 7.216812 7.074503 10.206572 38 H 4.586334 12.528715 9.237899 8.947531 11.579539 39 H 2.679976 14.667864 11.577190 11.130464 13.307818 40 H 2.681351 13.372556 11.380026 10.385926 11.242275 41 H 4.602082 10.957844 8.961800 7.973075 9.106561 42 H 10.895280 4.604089 3.842195 4.549753 6.149936 43 H 10.665383 5.145519 2.773612 4.544999 7.263685 36 37 38 39 40 36 H 0.000000 37 H 5.548918 0.000000 38 H 6.625218 2.215041 0.000000 39 H 8.346928 4.664082 2.451796 0.000000 40 H 6.567544 6.342259 4.965650 4.311604 0.000000 41 H 4.135294 4.814601 4.308557 4.964247 2.477338 42 H 2.688674 7.065883 8.473837 10.385484 8.888252 43 H 3.309704 6.004335 7.635549 9.745061 9.012208 41 42 43 41 H 0.000000 42 H 6.527060 0.000000 43 H 6.647891 1.781529 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099870 0.0578093 0.0546167 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7323254251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000912 -0.000504 0.000281 Rot= 1.000000 0.000008 -0.000003 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2877 134. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3354 243. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233854 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001369 -0.000006717 0.000002849 2 9 0.000001738 0.000004437 0.000002160 3 9 0.000010562 0.000006673 0.000010050 4 8 -0.000005971 -0.000004021 -0.000003845 5 1 0.000002539 0.000000843 0.000001992 6 7 -0.000005575 -0.000001530 0.000003161 7 7 0.000003807 -0.000002969 -0.000002411 8 7 -0.000008865 -0.000002646 0.000004610 9 7 0.000000789 -0.000004131 -0.000004877 10 7 0.000001141 0.000000313 0.000003314 11 6 0.000001246 0.000005345 -0.000003550 12 6 0.000005509 -0.000003211 -0.000006749 13 6 -0.000002471 -0.000004907 -0.000000188 14 6 0.000007031 0.000007575 -0.000001556 15 6 0.000002454 -0.000007191 0.000004306 16 6 -0.000001381 0.000007630 -0.000004606 17 6 -0.000004246 -0.000005773 -0.000004570 18 6 0.000003157 0.000008833 0.000004586 19 6 0.000006894 -0.000002466 0.000005713 20 6 -0.000016485 -0.000000215 -0.000017061 21 6 -0.000004695 -0.000002129 0.000003556 22 6 -0.000000746 0.000011376 0.000002243 23 6 0.000000113 0.000004368 -0.000002275 24 6 -0.000000230 -0.000003691 -0.000000182 25 6 -0.000000197 -0.000001985 0.000003783 26 6 0.000000468 -0.000001233 -0.000004745 27 6 -0.000000288 -0.000000316 0.000003191 28 6 0.000000418 -0.000000245 0.000002836 29 6 0.000001467 0.000001900 -0.000000886 30 6 0.000001910 -0.000000467 0.000000810 31 6 0.000002839 -0.000003058 -0.000004166 32 1 -0.000000797 -0.000000322 -0.000000353 33 1 -0.000003046 0.000001185 0.000000942 34 1 -0.000000200 0.000001471 0.000004514 35 1 -0.000000371 0.000000377 0.000000143 36 1 0.000000883 -0.000000198 -0.000002086 37 1 -0.000001048 -0.000000644 -0.000001108 38 1 -0.000001334 0.000000208 0.000000501 39 1 0.000000088 -0.000000314 -0.000000908 40 1 0.000002319 -0.000001196 0.000000539 41 1 0.000001332 -0.000000339 0.000000467 42 1 0.000000350 -0.000001561 -0.000000445 43 1 0.000000258 0.000000941 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017061 RMS 0.000004209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014902 RMS 0.000001866 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= -3.10D-09 DEPred=-2.87D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.34D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00280 0.00792 0.01006 0.01110 Eigenvalues --- 0.01220 0.01471 0.01506 0.01647 0.01733 Eigenvalues --- 0.01749 0.01762 0.01948 0.02016 0.02018 Eigenvalues --- 0.02025 0.02083 0.02088 0.02127 0.02129 Eigenvalues --- 0.02143 0.02158 0.02165 0.02168 0.02208 Eigenvalues --- 0.02243 0.02309 0.02351 0.02403 0.02454 Eigenvalues --- 0.02478 0.02965 0.03717 0.04526 0.04823 Eigenvalues --- 0.05497 0.06477 0.06747 0.06921 0.07518 Eigenvalues --- 0.07951 0.08268 0.09423 0.12137 0.13068 Eigenvalues --- 0.15698 0.15782 0.15978 0.16000 0.16003 Eigenvalues --- 0.16007 0.16010 0.16013 0.16086 0.16220 Eigenvalues --- 0.16822 0.17980 0.20021 0.22022 0.22395 Eigenvalues --- 0.22686 0.22988 0.23371 0.23691 0.23844 Eigenvalues --- 0.23938 0.24100 0.24633 0.24887 0.25000 Eigenvalues --- 0.25112 0.25130 0.25273 0.25781 0.26475 Eigenvalues --- 0.27316 0.28053 0.31341 0.32882 0.34106 Eigenvalues --- 0.34373 0.34818 0.35007 0.35132 0.35317 Eigenvalues --- 0.35389 0.35405 0.35492 0.35552 0.35663 Eigenvalues --- 0.35885 0.35969 0.36196 0.37277 0.38553 Eigenvalues --- 0.38964 0.40319 0.40611 0.41316 0.41933 Eigenvalues --- 0.42483 0.43979 0.44220 0.44886 0.44933 Eigenvalues --- 0.45769 0.46108 0.46137 0.46866 0.47785 Eigenvalues --- 0.48813 0.50183 0.50467 0.50862 0.51996 Eigenvalues --- 0.52723 0.53659 0.54229 0.55118 0.58156 Eigenvalues --- 0.61450 0.64544 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.74217071D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57094 -0.57094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046329 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38070 0.00001 -0.00001 0.00001 -0.00000 3.38069 R2 3.19958 -0.00000 0.00000 0.00000 0.00000 3.19958 R3 2.56574 -0.00000 0.00000 -0.00000 -0.00000 2.56574 R4 2.61926 0.00001 -0.00001 0.00002 0.00000 2.61927 R5 1.83171 -0.00000 -0.00000 -0.00000 -0.00000 1.83171 R6 2.68126 0.00000 -0.00001 0.00000 -0.00000 2.68126 R7 2.57925 0.00000 -0.00000 0.00000 0.00000 2.57925 R8 2.50318 -0.00000 0.00000 -0.00000 -0.00000 2.50318 R9 2.57742 0.00000 -0.00000 0.00000 0.00000 2.57742 R10 2.50226 -0.00000 0.00000 -0.00000 0.00000 2.50226 R11 2.55457 0.00000 -0.00000 0.00000 0.00000 2.55457 R12 2.73980 0.00000 -0.00000 0.00000 -0.00000 2.73980 R13 2.54546 -0.00000 0.00000 -0.00000 -0.00000 2.54546 R14 2.53618 0.00000 0.00000 0.00000 0.00000 2.53619 R15 2.19941 0.00000 0.00000 0.00000 0.00000 2.19941 R16 2.04375 0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94808 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R19 2.05421 -0.00000 -0.00000 -0.00000 -0.00000 2.05421 R20 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R21 2.96790 -0.00000 0.00001 0.00000 0.00001 2.96791 R22 2.80847 0.00000 -0.00000 0.00000 -0.00000 2.80847 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64854 R24 2.64329 0.00000 -0.00000 0.00000 0.00000 2.64329 R25 2.62668 -0.00000 -0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64235 0.00000 0.00000 0.00001 0.00001 2.64236 R28 2.62462 -0.00000 -0.00000 -0.00000 -0.00000 2.62462 R29 2.05910 0.00000 -0.00000 0.00000 -0.00000 2.05910 R30 2.59152 -0.00001 0.00001 -0.00001 -0.00000 2.59152 R31 2.61159 -0.00000 0.00000 -0.00000 0.00000 2.61159 R32 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R33 2.66298 -0.00000 0.00000 -0.00000 -0.00000 2.66298 R34 2.04249 -0.00000 0.00000 -0.00000 -0.00000 2.04249 R35 2.78833 0.00000 0.00000 0.00000 0.00001 2.78834 R36 2.65561 -0.00000 0.00000 -0.00000 -0.00000 2.65561 R37 2.65710 0.00000 0.00000 0.00000 0.00000 2.65711 R38 2.62459 0.00000 -0.00000 0.00000 0.00000 2.62459 R39 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R40 2.65508 -0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04835 R42 2.65679 0.00000 -0.00000 0.00000 0.00000 2.65679 R43 2.70760 -0.00000 -0.00000 -0.00000 -0.00000 2.70760 R44 2.62252 -0.00000 0.00000 -0.00000 -0.00000 2.62252 R45 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55061 -0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90979 0.00000 0.00000 0.00000 0.00001 1.90980 A3 1.78925 0.00000 -0.00000 0.00000 0.00000 1.78925 A4 1.78549 0.00000 -0.00000 0.00001 0.00000 1.78550 A5 1.91155 -0.00000 0.00000 -0.00001 -0.00000 1.91155 A6 2.11342 -0.00000 0.00001 -0.00001 0.00000 2.11343 A7 2.25791 0.00000 -0.00001 0.00001 -0.00000 2.25791 A8 1.96360 0.00000 -0.00000 0.00001 0.00000 1.96360 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01089 A10 2.15052 0.00000 0.00000 0.00000 0.00000 2.15052 A11 2.12174 0.00000 -0.00000 0.00000 0.00000 2.12174 A12 1.92758 0.00000 -0.00000 0.00000 0.00000 1.92758 A13 2.21428 0.00000 -0.00000 0.00001 0.00000 2.21428 A14 2.14133 -0.00000 0.00001 -0.00001 -0.00000 2.14133 A15 1.96598 0.00000 -0.00000 0.00000 0.00000 1.96598 A16 1.87680 -0.00000 0.00002 -0.00001 0.00000 1.87681 A17 1.90423 0.00000 -0.00001 0.00001 -0.00000 1.90423 A18 1.91819 0.00000 0.00001 -0.00001 0.00000 1.91819 A19 1.88419 0.00000 -0.00001 0.00001 -0.00000 1.88419 A20 1.91427 -0.00000 0.00000 -0.00001 -0.00000 1.91426 A21 1.83064 -0.00000 -0.00000 0.00000 0.00000 1.83065 A22 1.95420 0.00000 0.00000 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2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A42 2.15620 0.00000 -0.00001 0.00000 -0.00000 2.15620 A43 2.23711 0.00000 0.00000 0.00000 0.00000 2.23711 A44 2.03568 -0.00000 0.00000 -0.00001 -0.00001 2.03567 A45 2.01039 0.00000 -0.00000 0.00001 0.00000 2.01040 A46 1.96170 -0.00000 0.00000 -0.00001 -0.00000 1.96170 A47 2.19349 -0.00000 0.00001 -0.00000 0.00000 2.19349 A48 2.12695 0.00000 -0.00001 0.00001 0.00000 2.12695 A49 1.95369 0.00000 -0.00000 0.00000 0.00000 1.95370 A50 2.09848 -0.00000 -0.00001 -0.00000 -0.00002 2.09846 A51 2.23099 -0.00000 0.00002 0.00000 0.00002 2.23101 A52 1.99512 -0.00000 -0.00000 -0.00000 -0.00000 1.99512 A53 2.10076 0.00000 -0.00001 0.00000 -0.00001 2.10075 A54 2.18727 0.00000 0.00001 0.00000 0.00001 2.18728 A55 2.12193 0.00000 0.00001 0.00000 0.00001 2.12194 A56 2.08330 -0.00000 -0.00000 -0.00000 -0.00001 2.08330 A57 2.07796 0.00000 -0.00001 0.00000 -0.00001 2.07795 A58 2.10630 -0.00000 0.00000 -0.00000 0.00000 2.10631 A59 2.10839 0.00000 0.00000 0.00000 0.00001 2.10840 A60 2.06848 -0.00000 -0.00001 -0.00000 -0.00001 2.06847 A61 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A62 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09810 A63 2.09447 0.00000 -0.00000 0.00000 0.00000 2.09447 A64 2.09437 -0.00000 -0.00000 0.00000 -0.00000 2.09437 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A67 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A68 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10701 0.00000 0.00000 0.00000 0.00000 2.10702 A71 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08044 A72 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09572 A73 3.14199 0.00000 -0.00000 -0.00000 -0.00000 3.14199 A74 3.14137 0.00000 0.00001 -0.00001 0.00001 3.14138 D1 -0.00685 0.00000 0.00000 0.00002 0.00002 -0.00683 D2 3.08607 -0.00000 0.00003 0.00000 0.00003 3.08610 D3 0.00167 -0.00000 0.00001 -0.00002 -0.00001 0.00167 D4 3.13742 0.00000 0.00005 0.00000 0.00006 3.13748 D5 -2.91212 -0.00000 0.00008 -0.00008 0.00000 -2.91211 D6 -0.81109 -0.00000 0.00010 -0.00008 0.00002 -0.81107 D7 1.28518 -0.00000 0.00007 -0.00009 -0.00003 1.28516 D8 0.00206 -0.00000 0.00002 -0.00006 -0.00003 0.00202 D9 3.13616 -0.00000 0.00000 -0.00002 -0.00001 3.13615 D10 -0.00404 0.00000 -0.00003 0.00008 0.00005 -0.00399 D11 3.13790 -0.00000 0.00001 0.00000 0.00001 3.13790 D12 -0.00323 0.00000 -0.00002 0.00005 0.00003 -0.00320 D13 -3.12093 -0.00000 0.00003 -0.00001 0.00002 -3.12091 D14 0.00071 -0.00000 -0.00000 0.00001 0.00000 0.00071 D15 -3.13353 -0.00000 0.00001 -0.00003 -0.00002 -3.13355 D16 0.00482 -0.00000 0.00003 -0.00009 -0.00005 0.00476 D17 -3.13710 -0.00000 -0.00000 -0.00001 -0.00001 -3.13711 D18 3.11995 -0.00000 -0.00002 -0.00003 -0.00005 3.11990 D19 -0.02197 0.00000 -0.00005 0.00005 -0.00000 -0.02198 D20 1.78807 0.00000 -0.00016 0.00007 -0.00009 1.78799 D21 -0.32797 0.00000 -0.00018 0.00008 -0.00009 -0.32807 D22 -2.40304 0.00000 -0.00018 0.00009 -0.00009 -2.40314 D23 -1.32439 -0.00000 -0.00011 0.00001 -0.00010 -1.32449 D24 2.84275 -0.00000 -0.00013 0.00002 -0.00010 2.84264 D25 0.76767 0.00000 -0.00013 0.00003 -0.00010 0.76757 D26 0.01036 -0.00000 -0.00002 -0.00001 -0.00003 0.01033 D27 -3.08468 0.00000 -0.00004 0.00000 -0.00004 -3.08472 D28 -0.00926 0.00000 0.00003 -0.00000 0.00003 -0.00923 D29 3.14064 -0.00000 0.00001 -0.00000 0.00001 3.14065 D30 1.13024 0.00000 -0.00006 0.00016 0.00010 1.13034 D31 -0.98281 0.00000 -0.00006 0.00016 0.00010 -0.98271 D32 -3.04596 0.00000 -0.00005 0.00017 0.00012 -3.04584 D33 -3.06065 -0.00000 -0.00003 0.00014 0.00011 -3.06055 D34 1.10948 0.00000 -0.00004 0.00014 0.00010 1.10958 D35 -0.95367 0.00000 -0.00002 0.00015 0.00012 -0.95354 D36 -0.97337 -0.00000 -0.00003 0.00014 0.00010 -0.97327 D37 -3.08642 -0.00000 -0.00004 0.00014 0.00010 -3.08633 D38 1.13361 -0.00000 -0.00002 0.00014 0.00012 1.13373 D39 -0.03729 0.00000 0.00003 0.00000 0.00003 -0.03726 D40 -3.12848 0.00000 0.00002 0.00000 0.00002 -3.12846 D41 2.00122 -0.00000 0.00003 0.00001 0.00004 2.00126 D42 -1.08997 -0.00000 0.00002 0.00001 0.00003 -1.08994 D43 -2.18459 0.00000 0.00004 0.00001 0.00005 -2.18454 D44 1.00741 0.00000 0.00003 0.00001 0.00004 1.00745 D45 0.12774 0.00000 -0.00011 0.00004 -0.00007 0.12767 D46 -3.01584 0.00000 -0.00006 0.00004 -0.00002 -3.01587 D47 -1.90298 0.00000 -0.00011 0.00003 -0.00008 -1.90306 D48 1.23663 0.00000 -0.00007 0.00003 -0.00004 1.23658 D49 2.27462 0.00000 -0.00012 0.00003 -0.00009 2.27453 D50 -0.86896 0.00000 -0.00008 0.00003 -0.00005 -0.86901 D51 -3.11231 0.00000 -0.00001 0.00001 -0.00000 -3.11232 D52 -0.02204 0.00000 -0.00003 0.00003 0.00000 -0.02204 D53 -0.01903 0.00000 -0.00000 0.00001 0.00001 -0.01902 D54 3.07124 0.00000 -0.00002 0.00003 0.00001 3.07125 D55 0.04770 -0.00000 0.00002 -0.00002 0.00000 0.04770 D56 -3.13268 -0.00000 0.00002 -0.00001 0.00001 -3.13267 D57 -3.04465 -0.00000 0.00002 -0.00002 -0.00001 -3.04466 D58 0.05815 -0.00000 0.00001 -0.00001 0.00000 0.05815 D59 -3.14078 -0.00000 -0.00001 0.00001 0.00000 -3.14078 D60 -0.04525 -0.00000 -0.00001 -0.00001 -0.00001 -0.04527 D61 0.05028 -0.00000 0.00000 -0.00000 0.00000 0.05028 D62 -3.13738 -0.00000 0.00000 -0.00002 -0.00002 -3.13740 D63 -3.11540 0.00000 0.00001 -0.00002 -0.00001 -3.11541 D64 0.07290 0.00000 0.00001 -0.00000 0.00001 0.07291 D65 0.07292 0.00000 0.00001 0.00000 0.00001 0.07293 D66 -3.02196 0.00000 0.00001 0.00001 0.00003 -3.02194 D67 -0.03413 -0.00000 -0.00000 -0.00000 -0.00000 -0.03413 D68 3.05850 -0.00000 -0.00000 -0.00001 -0.00002 3.05849 D69 3.07086 0.00000 -0.00001 0.00002 0.00001 3.07087 D70 -0.03111 0.00000 -0.00001 0.00001 -0.00000 -0.03111 D71 0.06439 0.00000 0.00007 0.00002 0.00008 0.06447 D72 -3.13019 -0.00000 0.00009 -0.00000 0.00009 -3.13010 D73 -3.07524 0.00000 0.00002 0.00002 0.00004 -3.07519 D74 0.01337 0.00000 0.00005 0.00000 0.00005 0.01342 D75 0.00387 0.00000 -0.00003 0.00002 -0.00001 0.00386 D76 3.13668 0.00000 -0.00001 0.00002 0.00001 3.13669 D77 -3.13134 -0.00000 -0.00007 -0.00001 -0.00008 -3.13142 D78 0.00148 -0.00000 -0.00005 -0.00001 -0.00006 0.00142 D79 -3.08885 -0.00000 -0.00061 -0.00006 -0.00067 -3.08952 D80 0.05277 -0.00000 -0.00059 -0.00006 -0.00065 0.05212 D81 0.06201 -0.00000 -0.00063 -0.00006 -0.00069 0.06132 D82 -3.07955 -0.00000 -0.00061 -0.00006 -0.00067 -3.08022 D83 -3.13942 -0.00000 0.00000 -0.00000 0.00000 -3.13942 D84 0.00662 -0.00000 -0.00005 -0.00000 -0.00005 0.00657 D85 0.00214 -0.00000 -0.00002 -0.00000 -0.00002 0.00212 D86 -3.13500 -0.00000 -0.00007 -0.00000 -0.00007 -3.13507 D87 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D88 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D89 -0.00200 0.00000 0.00002 0.00000 0.00002 -0.00198 D90 3.14078 0.00000 0.00001 0.00000 0.00001 3.14079 D91 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00070 D92 -3.14085 -0.00000 -0.00001 -0.00000 -0.00001 -3.14086 D93 3.13654 0.00000 0.00005 0.00000 0.00006 3.13660 D94 -0.00361 0.00000 0.00004 0.00000 0.00004 -0.00357 D95 -0.00091 0.00000 0.00001 0.00000 0.00001 -0.00090 D96 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D97 3.13925 0.00000 0.00002 0.00000 0.00002 3.13927 D98 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D99 0.00105 -0.00000 -0.00001 -0.00000 -0.00001 0.00104 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14094 -0.00000 0.00000 -0.00000 0.00000 -3.14094 D102 0.00014 0.00000 0.00001 -0.00000 0.00001 0.00014 D103 0.00042 -0.00000 -0.00001 0.00000 -0.00001 0.00041 D104 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.14065 -0.00000 -0.00001 -0.00000 -0.00001 -3.14067 D106 -0.00025 -0.00000 -0.00001 -0.00000 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002845 0.000006 NO RMS Displacement 0.000463 0.000004 NO Predicted change in Energy=-1.892687D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175050 5.334442 7.729252 2 9 0 -0.349527 7.450481 1.365569 3 9 0 2.902241 10.173331 4.808943 4 8 0 2.669120 5.922832 5.014052 5 1 0 1.720888 5.727049 4.968654 6 7 0 5.257073 6.048875 1.669100 7 7 0 4.960169 8.129396 2.529004 8 7 0 4.756547 7.179784 3.486623 9 7 0 1.852793 7.721271 8.754147 10 7 0 -0.049430 9.150687 16.000216 11 6 0 5.256328 7.398460 1.465346 12 6 0 4.935339 5.951815 2.950388 13 6 0 4.376139 7.547320 4.836529 14 6 0 2.857014 7.325651 5.113834 15 6 0 1.977045 8.111489 4.077133 16 6 0 1.169304 7.415104 3.167777 17 6 0 0.429227 8.138212 2.239638 18 6 0 0.423379 9.536312 2.218331 19 6 0 1.249073 10.225079 3.097443 20 6 0 2.010703 9.506694 3.983166 21 6 0 2.501154 7.840695 6.461728 22 6 0 2.168579 7.118133 7.591862 23 6 0 1.759417 5.493045 9.362910 24 6 0 1.629814 6.843378 9.744500 25 6 0 1.271627 7.317639 11.095037 26 6 0 1.093170 6.424605 12.165304 27 6 0 0.753542 6.891231 13.428588 28 6 0 0.586834 8.269923 13.641795 29 6 0 0.764863 9.172237 12.578438 30 6 0 1.104007 8.695442 11.320036 31 6 0 0.235860 8.755685 14.943242 32 1 0 5.485998 7.853756 0.511607 33 1 0 4.821965 5.043393 3.522826 34 1 0 1.136784 6.333601 3.131815 35 1 0 -0.265227 10.038481 1.539403 36 1 0 2.500809 8.917638 6.585998 37 1 0 1.620849 4.614461 9.976992 38 1 0 1.221222 5.357529 12.025031 39 1 0 0.618421 6.195657 14.248859 40 1 0 0.636560 10.235979 12.743735 41 1 0 1.241737 9.385929 10.496880 42 1 0 4.628271 8.595762 4.973844 43 1 0 4.940268 6.937514 5.545424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165722 0.000000 3 F 5.698409 5.463033 0.000000 4 O 2.821811 4.975677 4.261826 0.000000 5 H 2.825120 4.498784 4.603317 0.969297 0.000000 6 N 6.836279 5.787105 5.693415 4.231086 4.847188 7 N 6.527728 5.477899 3.689289 4.036495 4.713397 8 N 5.298048 5.535715 3.761423 2.875817 3.677239 9 N 2.617482 7.714572 4.762203 4.229549 4.280687 10 N 9.376614 14.736134 11.619070 11.768831 11.685491 11 C 7.279489 5.606984 4.941789 4.632973 5.250345 12 C 5.553186 5.717294 5.040725 3.065175 3.802185 13 C 4.255522 5.864202 3.011489 2.363132 3.221988 14 C 3.357142 4.934265 2.864312 1.418860 1.966568 15 C 4.592295 3.633517 2.375442 2.479315 2.558512 16 C 5.113485 2.357128 3.647508 2.808034 2.529216 17 C 6.406628 1.357729 4.105951 4.197904 3.863887 18 C 7.148029 2.382284 3.641678 5.090839 4.874248 19 C 6.799222 3.640509 2.380100 4.919274 4.894519 20 C 5.609622 4.080504 1.386057 3.786860 3.916746 21 C 2.827413 5.852305 2.886825 2.408771 2.702885 22 C 1.788986 6.724436 4.197278 2.885202 3.002793 23 C 1.693146 8.499215 6.629461 4.463725 4.400651 24 C 2.575926 8.630923 6.088299 4.929980 4.905424 25 C 4.009707 9.864498 7.094284 6.393501 6.345422 26 C 4.694410 10.943860 8.452322 7.340014 7.257575 27 C 6.076735 12.126250 9.470342 8.683989 8.594275 28 C 6.789525 12.339123 9.327559 9.180561 9.109097 29 C 6.342862 11.398892 8.120076 8.450134 8.407860 30 C 5.033605 10.136769 6.914632 7.064161 7.037894 31 C 8.216266 13.652818 10.574655 10.608234 10.529499 32 H 8.330889 5.911449 5.524792 5.651131 6.210009 33 H 4.978442 6.098537 5.626340 2.762592 3.489196 34 H 4.817960 2.564403 4.546770 2.461625 2.020659 35 H 8.148445 2.595201 4.554221 6.133689 5.856011 36 H 3.775241 6.126160 2.212654 3.386474 3.661139 37 H 2.424428 9.278039 7.697515 5.238462 5.131404 38 H 4.400459 10.975966 8.836839 7.181212 7.083690 39 H 6.757963 12.980396 10.495225 9.463692 9.357202 40 H 7.178931 11.755595 8.252161 9.081989 9.053071 41 H 4.994536 9.468840 5.977450 6.640171 6.646674 42 H 4.924102 6.253782 2.344162 3.314279 4.084412 43 H 3.871095 6.761380 3.894415 2.543630 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270717 0.000000 8 N 2.198379 1.363913 0.000000 9 N 8.036412 6.969559 6.039189 0.000000 10 N 15.593624 14.408771 13.548871 7.626743 0.000000 11 C 1.364880 1.324141 2.093600 8.050769 15.571893 12 C 1.324626 2.218117 1.351822 6.805636 14.331040 13 C 3.613030 2.450423 1.449841 4.663182 12.115460 14 C 4.388238 3.427916 2.505458 3.796954 11.414530 15 C 4.561971 3.360959 2.990386 4.694909 12.138635 16 C 4.563164 3.910102 3.609065 5.636349 13.006501 17 C 5.291402 4.540181 4.604265 6.681258 13.806076 18 C 5.985689 4.760083 5.092950 6.932135 13.795384 19 C 5.961955 4.299679 4.661293 6.215452 13.012379 20 C 5.277341 3.565232 3.633280 5.096561 12.197557 21 C 5.811625 4.647194 3.791418 2.385335 9.960137 22 C 6.764704 5.869255 4.853285 1.346998 8.930356 23 C 8.469785 7.993587 6.808717 2.311775 7.791285 24 C 8.888212 8.050371 7.003617 1.342093 6.875866 25 C 10.312217 9.361688 8.369686 2.445493 5.400560 26 C 11.298210 10.522275 9.450404 3.727514 4.841860 27 C 12.620496 11.748604 10.721473 4.873163 3.516131 28 C 13.041841 11.943195 11.031882 5.078658 2.596677 29 C 12.204466 10.939799 10.127413 4.232504 3.517401 30 C 10.834797 9.616268 8.775000 2.844903 4.841669 31 C 14.447915 13.297542 12.416690 6.479921 1.163878 32 H 2.156338 2.102943 3.136408 9.008729 16.499092 33 H 2.153279 3.245027 2.137699 6.584356 14.010198 34 H 4.381482 4.266911 3.734247 5.835145 13.226445 35 H 6.813925 5.650546 6.097707 7.868164 14.489647 36 H 6.324767 4.809259 4.208874 2.559705 9.756308 37 H 9.181543 8.886976 7.651038 3.346852 7.723109 38 H 11.136039 10.575325 9.419318 4.084708 5.639566 39 H 13.408541 12.646941 11.572309 5.834641 3.499354 40 H 12.709387 11.290350 10.583418 4.870296 3.500445 41 H 10.256147 8.882153 8.146451 2.486281 5.657664 42 H 4.219403 2.510955 2.057492 4.770609 11.990401 43 H 3.989478 3.243419 2.081132 4.521359 11.793978 11 12 13 14 15 11 C 0.000000 12 C 2.097896 0.000000 13 C 3.487373 2.532956 0.000000 14 C 4.367319 3.299599 1.560057 0.000000 15 C 4.252475 3.832133 2.578880 1.570552 0.000000 16 C 4.427450 4.046170 3.617459 2.577499 1.401544 17 C 4.944458 5.058709 4.761419 3.849079 2.402674 18 C 5.338052 5.808813 5.141533 4.381043 2.810542 19 C 5.168327 5.645438 4.469156 3.880462 2.440696 20 C 4.617158 4.717763 3.187893 2.598384 1.398771 21 C 5.722796 4.671470 2.498582 1.486178 2.456483 22 C 6.866366 5.527978 3.556598 2.580239 3.657426 23 C 8.844802 7.170591 5.617420 4.755819 5.902800 24 C 9.055612 7.607978 5.667982 4.814735 5.817879 25 C 10.421868 9.034576 6.989969 6.187755 7.097802 26 C 11.522560 9.995022 8.108596 7.324361 8.309352 27 C 12.792636 11.320892 9.347574 8.587692 9.509769 28 C 13.070177 11.772395 9.613204 8.875330 9.666465 29 C 12.116945 10.975578 8.695908 7.969146 8.652558 30 C 10.772133 9.605081 7.352611 6.592898 7.318663 31 C 14.446482 13.182387 10.988526 10.272912 11.023568 32 H 1.081508 3.141379 4.475560 5.326438 5.009207 33 H 3.157251 1.079708 2.862556 3.406030 4.220668 34 H 4.569649 3.822001 3.856499 2.805664 2.181869 35 H 6.120684 6.762958 6.214435 5.466661 3.896300 36 H 6.010147 5.285896 2.907796 2.197401 2.686747 37 H 9.665169 7.883370 6.528220 5.703417 6.867636 38 H 11.487143 9.823288 8.150046 7.369801 8.445393 39 H 13.651928 12.097549 10.224452 9.472955 10.439363 40 H 12.513826 11.521423 9.150806 8.462613 9.023322 41 H 10.081448 9.076639 6.726406 5.985904 6.586200 42 H 3.759993 3.343519 1.087040 2.184063 2.840354 43 H 4.118180 2.775939 1.092079 2.162607 3.509243 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440773 1.398274 0.000000 19 C 2.811987 2.400623 1.388888 0.000000 20 C 2.397407 2.722811 2.373840 1.371372 0.000000 21 C 3.578416 4.712477 5.019828 4.309455 3.026444 22 C 4.545248 5.719459 6.145580 5.540615 4.330455 23 C 6.513234 7.714099 8.317332 7.868207 6.716709 24 C 6.617569 7.709796 8.083971 7.467545 6.358561 25 C 7.928519 8.933144 9.189012 8.509714 7.477761 26 C 9.052203 10.094361 10.443831 9.833312 8.791390 27 C 10.282585 11.262892 11.522817 10.867045 9.881149 28 C 10.524972 11.404006 11.494606 10.744513 9.841043 29 C 9.581838 10.395799 10.372125 9.551555 8.691529 30 C 8.252445 9.122470 9.165770 8.364919 7.437062 31 C 11.888232 12.720071 12.750212 11.979511 11.128224 32 H 5.087386 5.351443 5.601251 5.501023 5.182818 33 H 4.369554 5.524547 6.421494 6.308437 5.294919 34 H 1.082589 2.133832 3.405988 3.893249 3.399566 35 H 3.404642 2.140938 1.089631 2.180691 3.381513 36 H 3.964183 4.877479 4.875960 3.930173 2.713287 37 H 7.376511 8.585071 9.265818 8.885126 7.746734 38 H 9.093254 10.203596 10.689722 10.168366 9.083527 39 H 11.161582 12.166787 12.487258 11.873839 10.875931 40 H 9.997005 10.713527 10.550787 9.665725 8.897623 41 H 7.589806 8.390412 8.320258 7.446872 6.560059 42 H 4.076798 5.031621 5.114548 4.194584 2.943281 43 H 4.483466 5.720087 6.182685 5.515942 4.198058 21 22 23 24 25 21 C 0.000000 22 C 1.381994 0.000000 23 C 3.805062 2.438224 0.000000 24 C 3.539840 2.235980 1.409187 0.000000 25 C 4.822124 3.621679 2.562684 1.475524 0.000000 26 C 6.043055 4.749090 3.027392 2.514687 1.405286 27 C 7.245190 6.010090 4.415478 3.787169 2.428106 28 C 7.443267 6.358476 5.234010 4.279223 2.803884 29 C 6.496295 5.572764 4.986503 3.768677 2.428337 30 C 5.126965 4.185749 3.809889 2.487755 1.406081 31 C 8.826372 7.775588 6.641247 5.712000 4.236682 32 H 6.656831 7.853434 9.889688 10.056706 11.404268 33 H 4.674207 5.282240 6.609688 7.220734 8.666919 34 H 3.901430 4.644579 6.318287 6.650605 8.024925 35 H 6.059076 7.147315 9.271863 9.006857 10.053608 36 H 1.084089 2.088147 4.470877 3.877798 4.939870 37 H 4.851867 3.501032 1.080837 2.241028 2.946040 38 H 6.225326 4.863147 2.719358 2.752366 2.170130 39 H 8.178646 6.897069 5.066364 4.661729 3.410589 40 H 6.976941 6.213681 5.931796 4.635915 3.411484 41 H 4.500704 3.800140 4.087595 2.679785 2.153256 42 H 2.703434 3.884262 6.092707 5.900911 7.097159 43 H 2.757649 3.450043 5.174698 5.347916 6.663455 26 27 28 29 30 26 C 0.000000 27 C 1.388875 0.000000 28 C 2.416940 1.405006 0.000000 29 C 2.797846 2.434311 1.405913 0.000000 30 C 2.423076 2.797141 2.416423 1.387778 0.000000 31 C 3.726373 2.457308 1.432799 2.458792 3.726249 32 H 12.535872 13.790250 14.020586 13.024435 11.693264 33 H 9.513364 10.866955 11.434176 10.747629 9.378548 34 H 9.034053 10.318981 10.701003 9.870910 8.522108 35 H 11.305535 12.340818 12.260574 11.120780 9.966911 36 H 6.270990 7.347129 7.339421 6.244010 4.940803 37 H 2.888560 4.224857 5.278482 5.317288 4.327274 38 H 1.083848 2.130948 3.390931 3.881562 3.413565 39 H 2.149187 1.083940 2.161505 3.416399 3.881073 40 H 3.881964 3.416145 2.162026 1.084127 2.149111 41 H 3.402227 3.880305 3.400714 2.146149 1.083202 42 H 8.302287 9.455245 9.569366 8.549157 7.259788 43 H 7.673725 8.926091 9.288645 8.478872 7.152157 31 32 33 34 35 31 C 0.000000 32 H 15.383417 0.000000 33 H 12.854547 4.172112 0.000000 34 H 12.090822 5.300191 3.924040 0.000000 35 H 13.474403 6.237466 7.400297 4.269373 0.000000 36 H 8.660240 6.851382 5.457157 4.524289 5.863051 37 H 6.612985 10.725014 7.217160 7.074335 10.206380 38 H 4.586323 12.529102 9.238589 8.947019 11.578827 39 H 2.679975 14.668153 11.577793 11.129978 13.307081 40 H 2.681354 13.372247 11.380058 10.385941 11.242298 41 H 4.602079 10.957508 8.961757 7.973199 9.106764 42 H 10.895309 4.604110 3.842174 4.549827 6.150053 43 H 10.665655 5.145545 2.773553 4.544965 7.263703 36 37 38 39 40 36 H 0.000000 37 H 5.548919 0.000000 38 H 6.625315 2.215020 0.000000 39 H 8.346976 4.664107 2.451783 0.000000 40 H 6.567432 6.342330 4.965646 4.311604 0.000000 41 H 4.135161 4.814657 4.308559 4.964243 2.477333 42 H 2.688632 7.065893 8.474278 10.385823 8.887928 43 H 3.309781 6.004491 7.636293 9.745692 9.012073 41 42 43 41 H 0.000000 42 H 6.526630 0.000000 43 H 6.647615 1.781526 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099867 0.0578094 0.0546176 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7361821975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000654 -0.000364 0.000209 Rot= 1.000000 0.000006 -0.000002 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2675 2005. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233855 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002983 -0.000006529 0.000002270 2 9 0.000001832 0.000004559 0.000002011 3 9 0.000010153 0.000004704 0.000009085 4 8 -0.000003004 -0.000005047 -0.000005207 5 1 0.000000918 0.000001019 0.000001996 6 7 0.000001288 -0.000002082 0.000003856 7 7 0.000002167 -0.000001520 -0.000002514 8 7 -0.000002838 -0.000003218 0.000003438 9 7 0.000000420 -0.000003980 -0.000004766 10 7 0.000001202 -0.000000066 0.000002160 11 6 -0.000002382 0.000004554 -0.000001461 12 6 -0.000002800 -0.000002980 -0.000008146 13 6 -0.000003019 -0.000003454 0.000000418 14 6 0.000005201 0.000008328 -0.000001318 15 6 0.000003763 -0.000006864 0.000005654 16 6 -0.000001025 0.000006862 -0.000004372 17 6 -0.000004449 -0.000003806 -0.000004069 18 6 0.000002642 0.000006321 0.000003891 19 6 0.000006114 -0.000001600 0.000004596 20 6 -0.000015121 -0.000000114 -0.000014190 21 6 -0.000003156 -0.000002441 0.000002475 22 6 0.000000530 0.000011166 0.000003506 23 6 0.000001832 0.000003147 -0.000002774 24 6 -0.000001459 -0.000002319 0.000001083 25 6 -0.000000001 -0.000001419 0.000002499 26 6 0.000000540 -0.000000951 -0.000004464 27 6 -0.000000337 0.000000592 0.000002671 28 6 0.000000531 -0.000000849 0.000001863 29 6 0.000001467 0.000001150 -0.000000484 30 6 0.000001850 -0.000000871 0.000000435 31 6 0.000002640 -0.000002161 -0.000001972 32 1 -0.000000463 -0.000000545 -0.000000318 33 1 -0.000003218 0.000000397 0.000001050 34 1 -0.000000492 0.000001434 0.000003418 35 1 -0.000000382 0.000000749 -0.000000007 36 1 0.000000452 0.000000321 -0.000001786 37 1 -0.000001154 -0.000000805 -0.000000775 38 1 -0.000001176 -0.000000239 0.000000216 39 1 0.000000028 -0.000000470 -0.000000595 40 1 0.000002190 -0.000000941 0.000000691 41 1 0.000001358 -0.000000266 0.000000305 42 1 0.000000294 -0.000000653 -0.000001010 43 1 0.000000047 0.000000886 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015121 RMS 0.000003699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013130 RMS 0.000001650 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.86D-09 DEPred=-1.89D-09 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.44D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00313 0.00749 0.00991 0.01142 Eigenvalues --- 0.01223 0.01469 0.01505 0.01617 0.01733 Eigenvalues --- 0.01749 0.01763 0.01948 0.02016 0.02018 Eigenvalues --- 0.02030 0.02083 0.02088 0.02125 0.02127 Eigenvalues --- 0.02129 0.02147 0.02159 0.02165 0.02215 Eigenvalues --- 0.02244 0.02337 0.02347 0.02415 0.02455 Eigenvalues --- 0.02490 0.03626 0.03726 0.04797 0.04883 Eigenvalues --- 0.05482 0.06482 0.06896 0.07060 0.07556 Eigenvalues --- 0.07936 0.08268 0.09424 0.12261 0.13147 Eigenvalues --- 0.15659 0.15796 0.15979 0.15995 0.16000 Eigenvalues --- 0.16004 0.16008 0.16014 0.16056 0.16143 Eigenvalues --- 0.16494 0.17818 0.20119 0.22034 0.22366 Eigenvalues --- 0.22682 0.22988 0.23335 0.23715 0.23869 Eigenvalues --- 0.23949 0.24117 0.24570 0.24778 0.24971 Eigenvalues --- 0.25089 0.25142 0.25291 0.25779 0.26053 Eigenvalues --- 0.26655 0.28093 0.31308 0.32936 0.33631 Eigenvalues --- 0.34390 0.34841 0.35016 0.35132 0.35332 Eigenvalues --- 0.35387 0.35402 0.35486 0.35563 0.35667 Eigenvalues --- 0.35890 0.35953 0.36208 0.38158 0.38515 Eigenvalues --- 0.38981 0.40164 0.40728 0.41317 0.41939 Eigenvalues --- 0.42586 0.43328 0.44401 0.44884 0.44931 Eigenvalues --- 0.45752 0.46089 0.46137 0.46861 0.47808 Eigenvalues --- 0.48680 0.50171 0.50470 0.50819 0.51037 Eigenvalues --- 0.52754 0.53531 0.53913 0.55018 0.56589 Eigenvalues --- 0.58986 0.64558 1.25749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.73922042D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.56084 -1.56084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070959 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38069 0.00001 -0.00000 0.00001 0.00000 3.38070 R2 3.19958 -0.00000 0.00001 -0.00000 0.00000 3.19959 R3 2.56574 -0.00000 -0.00000 -0.00000 -0.00000 2.56573 R4 2.61927 0.00001 0.00000 0.00001 0.00001 2.61928 R5 1.83171 -0.00000 -0.00001 -0.00000 -0.00001 1.83170 R6 2.68126 0.00000 -0.00001 0.00000 -0.00000 2.68125 R7 2.57925 0.00000 0.00000 0.00000 0.00000 2.57925 R8 2.50318 -0.00000 -0.00000 -0.00000 -0.00000 2.50318 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50226 -0.00000 0.00000 -0.00000 -0.00000 2.50226 R11 2.55457 0.00000 0.00000 0.00000 0.00000 2.55457 R12 2.73980 0.00000 -0.00000 0.00000 -0.00000 2.73980 R13 2.54546 -0.00000 -0.00001 -0.00000 -0.00001 2.54545 R14 2.53619 0.00000 0.00001 0.00000 0.00001 2.53620 R15 2.19941 0.00000 0.00000 0.00000 0.00000 2.19941 R16 2.04375 0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94808 -0.00000 -0.00001 -0.00001 -0.00002 2.94806 R19 2.05421 0.00000 -0.00000 -0.00000 -0.00000 2.05421 R20 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R21 2.96791 -0.00000 0.00002 -0.00000 0.00002 2.96793 R22 2.80847 0.00000 -0.00000 0.00000 0.00000 2.80847 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64329 0.00000 0.00000 -0.00000 -0.00000 2.64329 R25 2.62668 -0.00000 -0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64236 0.00000 0.00001 0.00000 0.00001 2.64237 R28 2.62462 0.00000 -0.00001 0.00000 -0.00000 2.62461 R29 2.05910 0.00000 -0.00000 -0.00000 -0.00000 2.05910 R30 2.59152 -0.00001 -0.00001 -0.00000 -0.00001 2.59151 R31 2.61159 -0.00000 0.00000 0.00000 0.00001 2.61160 R32 2.04863 0.00000 -0.00000 -0.00000 -0.00000 2.04863 R33 2.66298 -0.00000 -0.00001 -0.00000 -0.00001 2.66297 R34 2.04249 0.00000 -0.00000 -0.00000 -0.00000 2.04248 R35 2.78834 0.00000 0.00001 0.00000 0.00001 2.78835 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65560 R37 2.65711 -0.00000 0.00000 -0.00000 0.00000 2.65711 R38 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R39 2.04818 -0.00000 -0.00001 -0.00000 -0.00001 2.04817 R40 2.65508 -0.00000 0.00000 -0.00000 0.00000 2.65508 R41 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04835 R42 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R43 2.70760 -0.00000 -0.00001 -0.00000 -0.00001 2.70759 R44 2.62252 0.00000 -0.00000 -0.00000 -0.00000 2.62252 R45 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R46 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90980 -0.00000 0.00001 -0.00000 0.00001 1.90980 A3 1.78925 0.00000 0.00000 0.00000 0.00001 1.78926 A4 1.78550 0.00000 0.00001 -0.00000 0.00001 1.78550 A5 1.91155 -0.00000 -0.00001 0.00000 -0.00000 1.91154 A6 2.11343 -0.00000 0.00001 -0.00000 0.00000 2.11343 A7 2.25791 0.00000 -0.00000 0.00000 0.00000 2.25791 A8 1.96360 0.00000 0.00001 0.00000 0.00001 1.96361 A9 2.01089 -0.00000 -0.00001 -0.00000 -0.00001 2.01089 A10 2.15052 0.00000 0.00001 0.00000 0.00001 2.15053 A11 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92758 0.00000 0.00000 -0.00000 0.00000 1.92758 A13 2.21428 0.00000 0.00000 0.00001 0.00001 2.21429 A14 2.14133 -0.00000 -0.00000 -0.00000 -0.00001 2.14132 A15 1.96598 -0.00000 0.00000 -0.00000 -0.00000 1.96598 A16 1.87681 -0.00000 0.00000 0.00000 0.00001 1.87681 A17 1.90423 0.00000 -0.00000 0.00000 0.00000 1.90424 A18 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A19 1.88419 -0.00000 -0.00000 -0.00001 -0.00001 1.88418 A20 1.91426 -0.00000 -0.00001 -0.00000 -0.00001 1.91426 A21 1.83065 -0.00000 0.00000 -0.00001 -0.00001 1.83064 A22 1.95420 0.00000 -0.00000 0.00000 0.00000 1.95420 A23 1.95488 0.00000 0.00000 0.00001 0.00001 1.95489 A24 1.93603 0.00000 0.00002 0.00000 0.00002 1.93604 A25 1.92318 0.00000 0.00004 0.00001 0.00005 1.92323 A26 1.86618 -0.00000 -0.00005 -0.00001 -0.00006 1.86612 A27 2.09737 0.00000 -0.00001 0.00001 -0.00000 2.09737 A28 2.12933 -0.00000 0.00001 -0.00000 0.00000 2.12933 A29 2.05543 -0.00000 0.00000 -0.00000 0.00000 2.05543 A30 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A31 2.13558 -0.00000 -0.00001 -0.00001 -0.00002 2.13556 A32 2.07320 0.00000 0.00001 0.00001 0.00002 2.07321 A33 2.06207 0.00000 0.00000 0.00000 0.00001 2.06208 A34 2.08778 0.00000 0.00000 0.00000 0.00000 2.08778 A35 2.13243 -0.00000 -0.00001 -0.00000 -0.00001 2.13242 A36 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A37 2.06342 -0.00000 -0.00001 -0.00000 -0.00001 2.06341 A38 2.14306 0.00000 0.00000 0.00000 0.00001 2.14307 A39 2.07054 -0.00000 0.00000 -0.00000 0.00000 2.07054 A40 2.04338 -0.00000 0.00001 -0.00001 -0.00000 2.04338 A41 2.08297 0.00000 -0.00000 0.00000 0.00000 2.08297 A42 2.15620 0.00000 -0.00000 0.00000 0.00000 2.15620 A43 2.23711 0.00000 0.00000 0.00000 0.00001 2.23712 A44 2.03567 -0.00000 -0.00001 -0.00001 -0.00002 2.03566 A45 2.01040 0.00000 0.00000 0.00000 0.00001 2.01040 A46 1.96170 -0.00000 -0.00000 -0.00000 -0.00001 1.96169 A47 2.19349 -0.00000 0.00000 -0.00000 0.00000 2.19349 A48 2.12695 0.00000 0.00000 0.00001 0.00001 2.12696 A49 1.95370 0.00000 0.00000 0.00000 0.00000 1.95370 A50 2.09846 -0.00000 -0.00003 -0.00000 -0.00003 2.09844 A51 2.23101 -0.00000 0.00003 0.00000 0.00003 2.23104 A52 1.99512 -0.00000 -0.00001 -0.00000 -0.00001 1.99511 A53 2.10075 0.00000 -0.00001 -0.00000 -0.00002 2.10074 A54 2.18728 0.00000 0.00002 0.00000 0.00002 2.18730 A55 2.12194 0.00000 0.00002 0.00000 0.00002 2.12196 A56 2.08330 -0.00000 -0.00001 -0.00000 -0.00001 2.08328 A57 2.07795 0.00000 -0.00001 -0.00000 -0.00001 2.07794 A58 2.10631 -0.00000 0.00000 0.00000 0.00000 2.10631 A59 2.10840 0.00000 0.00001 0.00000 0.00001 2.10841 A60 2.06847 -0.00000 -0.00002 -0.00000 -0.00002 2.06845 A61 2.09061 0.00000 0.00000 -0.00000 0.00000 2.09062 A62 2.09810 -0.00000 -0.00000 0.00000 -0.00000 2.09810 A63 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A64 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A65 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A66 2.09490 0.00000 0.00000 0.00000 0.00001 2.09491 A67 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A68 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10702 0.00000 0.00001 0.00000 0.00001 2.10702 A71 2.08044 -0.00000 -0.00000 -0.00000 -0.00000 2.08044 A72 2.09572 -0.00000 -0.00000 0.00000 -0.00000 2.09572 A73 3.14199 0.00000 -0.00000 0.00000 -0.00000 3.14198 A74 3.14138 -0.00000 0.00001 -0.00001 0.00000 3.14138 D1 -0.00683 -0.00000 0.00004 -0.00003 0.00000 -0.00683 D2 3.08610 -0.00000 0.00004 -0.00003 0.00001 3.08611 D3 0.00167 0.00000 -0.00001 0.00003 0.00002 0.00169 D4 3.13748 0.00000 0.00009 0.00002 0.00010 3.13758 D5 -2.91211 -0.00000 0.00001 -0.00006 -0.00005 -2.91216 D6 -0.81107 -0.00000 0.00003 -0.00006 -0.00004 -0.81111 D7 1.28516 -0.00000 -0.00004 -0.00006 -0.00011 1.28505 D8 0.00202 0.00000 -0.00005 0.00007 0.00001 0.00203 D9 3.13615 0.00000 -0.00002 0.00002 0.00000 3.13615 D10 -0.00399 -0.00000 0.00008 -0.00009 -0.00001 -0.00400 D11 3.13790 -0.00000 0.00001 -0.00001 0.00000 3.13791 D12 -0.00320 -0.00000 0.00005 -0.00005 -0.00000 -0.00320 D13 -3.12091 -0.00000 0.00003 -0.00004 -0.00001 -3.12092 D14 0.00071 -0.00000 0.00000 -0.00001 -0.00000 0.00071 D15 -3.13355 0.00000 -0.00003 0.00003 0.00000 -3.13355 D16 0.00476 0.00000 -0.00008 0.00010 0.00001 0.00477 D17 -3.13711 0.00000 -0.00002 0.00002 -0.00000 -3.13712 D18 3.11990 0.00000 -0.00007 0.00009 0.00002 3.11992 D19 -0.02198 0.00000 -0.00000 0.00001 0.00000 -0.02197 D20 1.78799 0.00000 -0.00014 0.00007 -0.00007 1.78792 D21 -0.32807 0.00000 -0.00015 0.00006 -0.00008 -0.32815 D22 -2.40314 0.00000 -0.00014 0.00006 -0.00008 -2.40322 D23 -1.32449 0.00000 -0.00015 0.00008 -0.00007 -1.32456 D24 2.84264 0.00000 -0.00016 0.00007 -0.00009 2.84256 D25 0.76757 0.00000 -0.00016 0.00007 -0.00009 0.76749 D26 0.01033 0.00000 -0.00005 0.00002 -0.00003 0.01029 D27 -3.08472 0.00000 -0.00006 0.00002 -0.00004 -3.08476 D28 -0.00923 0.00000 0.00005 0.00001 0.00005 -0.00918 D29 3.14065 -0.00000 0.00002 -0.00001 0.00001 3.14066 D30 1.13034 -0.00000 0.00016 -0.00018 -0.00002 1.13032 D31 -0.98271 -0.00000 0.00015 -0.00018 -0.00002 -0.98274 D32 -3.04584 0.00000 0.00018 -0.00018 0.00001 -3.04583 D33 -3.06055 -0.00000 0.00017 -0.00018 -0.00001 -3.06055 D34 1.10958 -0.00000 0.00016 -0.00017 -0.00001 1.10957 D35 -0.95354 0.00000 0.00019 -0.00017 0.00002 -0.95352 D36 -0.97327 -0.00000 0.00016 -0.00018 -0.00002 -0.97329 D37 -3.08633 -0.00000 0.00015 -0.00017 -0.00002 -3.08634 D38 1.13373 0.00000 0.00019 -0.00017 0.00001 1.13375 D39 -0.03726 0.00000 0.00005 -0.00001 0.00004 -0.03722 D40 -3.12846 0.00000 0.00003 0.00001 0.00004 -3.12842 D41 2.00126 -0.00000 0.00006 -0.00003 0.00003 2.00129 D42 -1.08994 -0.00000 0.00004 -0.00001 0.00003 -1.08990 D43 -2.18454 0.00000 0.00008 -0.00002 0.00006 -2.18447 D44 1.00745 0.00000 0.00007 -0.00000 0.00006 1.00751 D45 0.12767 0.00000 -0.00010 0.00002 -0.00008 0.12759 D46 -3.01587 0.00000 -0.00004 0.00002 -0.00002 -3.01589 D47 -1.90306 0.00000 -0.00013 0.00003 -0.00010 -1.90316 D48 1.23658 0.00000 -0.00007 0.00003 -0.00004 1.23654 D49 2.27453 0.00000 -0.00014 0.00002 -0.00012 2.27442 D50 -0.86901 0.00000 -0.00008 0.00002 -0.00005 -0.86907 D51 -3.11232 0.00000 -0.00000 0.00002 0.00001 -3.11231 D52 -0.02204 0.00000 0.00000 0.00002 0.00002 -0.02202 D53 -0.01902 0.00000 0.00001 -0.00000 0.00001 -0.01901 D54 3.07125 0.00000 0.00002 0.00001 0.00002 3.07128 D55 0.04770 -0.00000 0.00000 0.00002 0.00003 0.04773 D56 -3.13267 -0.00000 0.00002 -0.00003 -0.00002 -3.13269 D57 -3.04466 -0.00000 -0.00001 0.00004 0.00003 -3.04463 D58 0.05815 -0.00000 0.00000 -0.00002 -0.00001 0.05814 D59 -3.14078 -0.00000 0.00000 -0.00001 -0.00000 -3.14078 D60 -0.04527 -0.00000 -0.00002 0.00001 -0.00001 -0.04528 D61 0.05028 -0.00000 0.00000 -0.00001 -0.00001 0.05026 D62 -3.13740 -0.00000 -0.00003 0.00000 -0.00002 -3.13742 D63 -3.11541 0.00000 -0.00001 0.00001 0.00001 -3.11540 D64 0.07291 0.00000 0.00001 0.00000 0.00001 0.07293 D65 0.07293 0.00000 0.00002 -0.00000 0.00002 0.07295 D66 -3.02194 0.00000 0.00004 -0.00002 0.00003 -3.02191 D67 -0.03413 -0.00000 -0.00000 -0.00002 -0.00002 -0.03415 D68 3.05849 -0.00000 -0.00003 -0.00000 -0.00003 3.05846 D69 3.07087 0.00000 0.00001 -0.00003 -0.00002 3.07084 D70 -0.03111 0.00000 -0.00001 0.00003 0.00002 -0.03109 D71 0.06447 -0.00000 0.00013 -0.00000 0.00013 0.06460 D72 -3.13010 -0.00000 0.00014 0.00000 0.00014 -3.12996 D73 -3.07519 -0.00000 0.00007 0.00000 0.00007 -3.07512 D74 0.01342 0.00000 0.00008 0.00000 0.00008 0.01350 D75 0.00386 -0.00000 -0.00002 -0.00003 -0.00005 0.00381 D76 3.13669 -0.00000 0.00001 -0.00002 -0.00000 3.13669 D77 -3.13142 -0.00000 -0.00012 -0.00001 -0.00013 -3.13155 D78 0.00142 0.00000 -0.00009 0.00000 -0.00009 0.00133 D79 -3.08952 -0.00000 -0.00105 -0.00008 -0.00113 -3.09065 D80 0.05212 -0.00000 -0.00102 -0.00008 -0.00110 0.05102 D81 0.06132 -0.00000 -0.00108 -0.00010 -0.00118 0.06014 D82 -3.08022 -0.00000 -0.00105 -0.00010 -0.00115 -3.08137 D83 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00657 -0.00000 -0.00008 -0.00001 -0.00009 0.00648 D85 0.00212 -0.00000 -0.00003 -0.00000 -0.00004 0.00209 D86 -3.13507 -0.00000 -0.00011 -0.00001 -0.00012 -3.13519 D87 3.13957 0.00000 -0.00000 0.00000 0.00000 3.13957 D88 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D89 -0.00198 0.00000 0.00003 0.00000 0.00003 -0.00195 D90 3.14079 0.00000 0.00002 0.00000 0.00002 3.14081 D91 -0.00070 -0.00000 0.00001 0.00000 0.00001 -0.00068 D92 -3.14086 -0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D93 3.13660 0.00000 0.00009 0.00001 0.00010 3.13669 D94 -0.00357 0.00000 0.00007 0.00000 0.00007 -0.00350 D95 -0.00090 0.00000 0.00001 0.00000 0.00001 -0.00089 D96 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13927 0.00000 0.00003 0.00000 0.00004 3.13931 D98 -0.00194 0.00000 0.00002 0.00000 0.00002 -0.00191 D99 0.00104 -0.00000 -0.00001 -0.00000 -0.00001 0.00103 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D102 0.00014 -0.00000 0.00001 0.00000 0.00001 0.00016 D103 0.00041 -0.00000 -0.00001 -0.00000 -0.00001 0.00040 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14067 -0.00000 -0.00002 -0.00000 -0.00002 -3.14069 D106 -0.00026 -0.00000 -0.00001 -0.00000 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004464 0.000006 NO RMS Displacement 0.000710 0.000004 NO Predicted change in Energy=-2.548261D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175628 5.334416 7.729363 2 9 0 -0.349839 7.450062 1.366024 3 9 0 2.902128 10.173343 4.808878 4 8 0 2.669519 5.922816 5.014088 5 1 0 1.721313 5.726897 4.968840 6 7 0 5.257137 6.049107 1.668908 7 7 0 4.959923 8.129603 2.528753 8 7 0 4.756603 7.179994 3.486441 9 7 0 1.852944 7.721224 8.754153 10 7 0 -0.049868 9.150828 16.000013 11 6 0 5.256099 7.398683 1.465088 12 6 0 4.935566 5.952037 2.950235 13 6 0 4.376297 7.547512 4.836378 14 6 0 2.857238 7.325658 5.113851 15 6 0 1.977030 8.111386 4.077255 16 6 0 1.169239 7.414894 3.168027 17 6 0 0.428959 8.137894 2.239970 18 6 0 0.422954 9.536000 2.218644 19 6 0 1.248699 10.224873 3.097621 20 6 0 2.010518 9.506593 3.983257 21 6 0 2.501389 7.840678 6.461757 22 6 0 2.168882 7.118103 7.591907 23 6 0 1.759881 5.493011 9.362995 24 6 0 1.630014 6.843333 9.744523 25 6 0 1.271667 7.317616 11.095017 26 6 0 1.091932 6.424526 12.165023 27 6 0 0.752181 6.891196 13.428258 28 6 0 0.586619 8.269993 13.641680 29 6 0 0.765904 9.172364 12.578581 30 6 0 1.105161 8.695521 11.320229 31 6 0 0.235521 8.755795 14.943075 32 1 0 5.485566 7.853986 0.511304 33 1 0 4.822440 5.043622 3.522731 34 1 0 1.136835 6.333387 3.132120 35 1 0 -0.265816 10.038072 1.539812 36 1 0 2.500937 8.917624 6.586000 37 1 0 1.621519 4.614412 9.977101 38 1 0 1.218991 5.357357 12.024583 39 1 0 0.616059 6.195571 14.248319 40 1 0 0.638486 10.236186 12.744039 41 1 0 1.243855 9.386054 10.497276 42 1 0 4.628322 8.595983 4.973654 43 1 0 4.940569 6.937786 5.545227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165615 0.000000 3 F 5.698443 5.463039 0.000000 4 O 2.821855 4.975679 4.261830 0.000000 5 H 2.825054 4.498806 4.603346 0.969292 0.000000 6 N 6.836344 5.787279 5.693400 4.231069 4.847208 7 N 6.527765 5.477891 3.689223 4.036428 4.713345 8 N 5.298111 5.535780 3.761390 2.875782 3.677225 9 N 2.617474 7.714288 4.762234 4.229556 4.280567 10 N 9.376645 14.735543 11.619007 11.768843 11.685339 11 C 7.279536 5.607049 4.941746 4.632924 5.250321 12 C 5.553268 5.717457 5.040719 3.065178 3.802221 13 C 4.255596 5.864232 3.011465 2.363114 3.221976 14 C 3.357163 4.934271 2.864321 1.418857 1.966568 15 C 4.592266 3.633517 2.375446 2.479322 2.558536 16 C 5.113413 2.357128 3.647511 2.808038 2.529238 17 C 6.406543 1.357727 4.105960 4.197906 3.863913 18 C 7.147951 2.382291 3.641678 5.090841 4.874278 19 C 6.799177 3.640513 2.380101 4.919276 4.894550 20 C 5.609602 4.080504 1.386064 3.786865 3.916774 21 C 2.827419 5.852229 2.886854 2.408777 2.702849 22 C 1.788988 6.724268 4.197308 2.885220 3.002707 23 C 1.693148 8.498972 6.629496 4.463761 4.400544 24 C 2.575926 8.630596 6.088336 4.930004 4.905294 25 C 4.009720 9.864083 7.094303 6.393525 6.345283 26 C 4.694445 10.942980 8.452414 7.340052 7.257262 27 C 6.076773 12.125357 9.470400 8.684020 8.593984 28 C 6.789555 12.338598 9.327525 9.180581 9.108953 29 C 6.342877 11.398801 8.119957 8.450140 8.407866 30 C 5.033612 10.136785 6.914532 7.064172 7.037934 31 C 8.216294 13.652249 10.574601 10.608247 10.529348 32 H 8.330925 5.911485 5.524736 5.651071 6.209971 33 H 4.978547 6.098755 5.626350 2.762643 3.489281 34 H 4.817851 2.564422 4.546762 2.461604 2.020640 35 H 8.148348 2.595199 4.554224 6.133687 5.856035 36 H 3.775246 6.126077 2.212679 3.386472 3.661114 37 H 2.424411 9.277813 7.697545 5.238485 5.131302 38 H 4.400522 10.974767 8.837028 7.181282 7.083247 39 H 6.758004 12.979223 10.495324 9.463726 9.356814 40 H 7.178937 11.755786 8.251958 9.081982 9.053172 41 H 4.994528 9.469303 5.977254 6.640172 6.646879 42 H 4.924172 6.253817 2.344134 3.314267 4.084407 43 H 3.871195 6.761404 3.894391 2.543607 3.487418 6 7 8 9 10 6 N 0.000000 7 N 2.270712 0.000000 8 N 2.198378 1.363914 0.000000 9 N 8.036492 6.969626 6.039284 0.000000 10 N 15.593766 14.408877 13.549016 7.626726 0.000000 11 C 1.364881 1.324140 2.093606 8.050836 15.572005 12 C 1.324623 2.218115 1.351823 6.805736 14.331208 13 C 3.613027 2.450425 1.449839 4.663308 12.115621 14 C 4.388249 3.427878 2.505448 3.796956 11.414509 15 C 4.562043 3.360929 2.990415 4.694784 12.138406 16 C 4.563293 3.910085 3.609119 5.636141 13.006135 17 C 5.291545 4.540165 4.604320 6.681013 13.805582 18 C 5.985814 4.760064 5.092994 6.931895 13.794856 19 C 5.962032 4.299646 4.661315 6.215282 13.011978 20 C 5.277401 3.565203 3.633300 5.096452 12.197302 21 C 5.811651 4.647192 3.791438 2.385336 9.960106 22 C 6.764761 5.869291 4.853348 1.346992 8.930345 23 C 8.469889 7.993669 6.808828 2.311770 7.791330 24 C 8.888328 8.050473 7.003748 1.342097 6.875877 25 C 10.312353 9.361808 8.369836 2.445492 5.400565 26 C 11.298597 10.522658 9.450837 3.727546 4.841857 27 C 12.620858 11.748955 10.721872 4.873180 3.516126 28 C 13.041984 11.943310 11.032033 5.078647 2.596674 29 C 12.204380 10.939662 10.127302 4.232460 3.517405 30 C 10.834686 9.616107 8.774856 2.844852 4.841670 31 C 14.448055 13.297650 12.416836 6.479904 1.163879 32 H 2.156344 2.102942 3.136414 9.008780 16.499179 33 H 2.153281 3.245023 2.137694 6.584469 14.010392 34 H 4.381632 4.266902 3.734302 5.834909 13.226069 35 H 6.814068 5.650541 6.097759 7.867887 14.489004 36 H 6.324778 4.809245 4.208878 2.559718 9.756261 37 H 9.181620 8.887035 7.651120 3.346855 7.723216 38 H 11.136657 10.575949 9.420009 4.084786 5.639545 39 H 13.409050 12.647445 11.572865 5.834669 3.499348 40 H 12.709135 11.290022 10.583115 4.870230 3.500456 41 H 10.255814 8.881733 8.146036 2.486187 5.657664 42 H 4.219400 2.510978 2.057495 4.770754 11.990575 43 H 3.989462 3.243442 2.081131 4.521549 11.794260 11 12 13 14 15 11 C 0.000000 12 C 2.097901 0.000000 13 C 3.487377 2.532955 0.000000 14 C 4.367304 3.299624 1.560048 0.000000 15 C 4.252489 3.832219 2.578896 1.570562 0.000000 16 C 4.427492 4.046307 3.617486 2.577505 1.401543 17 C 4.944508 5.058849 4.761446 3.849085 2.402674 18 C 5.338096 5.808932 5.141550 4.381047 2.810536 19 C 5.168343 5.645516 4.469162 3.880468 2.440692 20 C 4.617169 4.717829 3.187903 2.598394 1.398770 21 C 5.722805 4.671507 2.498616 1.486178 2.456438 22 C 6.866407 5.528053 3.556685 2.580247 3.657349 23 C 8.844889 7.170717 5.617550 4.755840 5.902719 24 C 9.055714 7.608117 5.668141 4.814752 5.817758 25 C 10.421987 9.034736 6.990146 6.187766 7.097647 26 C 11.522928 9.995453 8.109080 7.324436 8.309084 27 C 12.792977 11.321295 9.348014 8.587746 9.509489 28 C 13.070296 11.772565 9.613375 8.875323 9.666263 29 C 12.116829 10.975502 8.695791 7.969078 8.652459 30 C 10.771996 9.604974 7.352454 6.592832 7.318610 31 C 14.446595 13.182553 10.988689 10.272893 11.023347 32 H 1.081508 3.141384 4.475564 5.326413 5.009200 33 H 3.157257 1.079707 2.862548 3.406078 4.220786 34 H 4.569704 3.822155 3.856516 2.805646 2.181855 35 H 6.120744 6.763088 6.214455 5.466663 3.896292 36 H 6.010144 5.285916 2.907809 2.197391 2.686689 37 H 9.665232 7.883464 6.528316 5.703425 6.867562 38 H 11.487741 9.823969 8.150806 7.369958 8.445077 39 H 13.652415 12.098106 10.225055 9.473040 10.439020 40 H 12.513534 11.521174 9.150481 8.462494 9.023283 41 H 10.081079 9.076290 6.725934 5.985775 6.586273 42 H 3.760009 3.343513 1.087039 2.184061 2.840373 43 H 4.118193 2.775916 1.092078 2.162591 3.509251 16 17 18 19 20 16 C 0.000000 17 C 1.389977 0.000000 18 C 2.440771 1.398281 0.000000 19 C 2.811985 2.400629 1.388885 0.000000 20 C 2.397406 2.722814 2.373833 1.371367 0.000000 21 C 3.578348 4.712408 5.019763 4.309412 3.026416 22 C 4.545117 5.719313 6.145442 5.540521 4.330395 23 C 6.513073 7.713900 8.317144 7.868084 6.716639 24 C 6.617348 7.709523 8.083706 7.467364 6.358453 25 C 7.928249 8.932798 9.188664 8.509467 7.477611 26 C 9.051670 10.093653 10.443144 9.832853 8.791145 27 C 10.282049 11.262172 11.522102 10.866554 9.880879 28 C 10.524640 11.403566 11.494143 10.744166 9.840824 29 C 9.581749 10.395699 10.371989 9.551413 8.691397 30 C 8.252425 9.122462 9.165733 8.364856 7.436980 31 C 11.887876 12.719596 12.749706 11.979128 11.127980 32 H 5.087402 5.351464 5.601270 5.501017 5.182810 33 H 4.369739 5.524732 6.421649 6.308542 5.295007 34 H 1.082588 2.133839 3.405994 3.893247 3.399558 35 H 3.404634 2.140937 1.089630 2.180692 3.381507 36 H 3.964108 4.877402 4.875880 3.930113 2.713239 37 H 7.376364 8.584889 9.265649 8.885017 7.746672 38 H 9.092552 10.202656 10.688834 10.167805 9.083259 39 H 11.160897 12.165857 12.486346 11.873230 10.875610 40 H 9.997070 10.713646 10.550861 9.665707 8.897533 41 H 7.590055 8.390773 8.320584 7.447049 6.560088 42 H 4.076827 5.031653 5.114571 4.194597 2.943297 43 H 4.483485 5.720105 6.182695 5.515942 4.198061 21 22 23 24 25 21 C 0.000000 22 C 1.381997 0.000000 23 C 3.805070 2.438228 0.000000 24 C 3.539851 2.235986 1.409184 0.000000 25 C 4.822127 3.621682 2.562701 1.475531 0.000000 26 C 6.043119 4.749132 3.027414 2.514707 1.405285 27 C 7.245231 6.010118 4.415512 3.787187 2.428109 28 C 7.443249 6.358472 5.234054 4.279237 2.803891 29 C 6.496217 5.572725 4.986544 3.768681 2.428343 30 C 5.126886 4.185707 3.809921 2.487754 1.406082 31 C 8.826344 7.775577 6.641289 5.712011 4.236686 32 H 6.656830 7.853461 9.889761 10.056790 11.404369 33 H 4.674257 5.282332 6.609833 7.220889 8.667096 34 H 3.901336 4.644417 6.318087 6.650350 8.024626 35 H 6.059002 7.147156 9.271635 9.006543 10.053193 36 H 1.084088 2.088154 4.470888 3.877816 4.939875 37 H 4.851866 3.501032 1.080836 2.241039 2.946090 38 H 6.225468 4.863243 2.719377 2.752406 2.170134 39 H 8.178715 6.897111 5.066390 4.661746 3.410589 40 H 6.976814 6.213616 5.931837 4.635911 3.411487 41 H 4.500554 3.800059 4.087623 2.679773 2.153255 42 H 2.703476 3.884357 6.092840 5.901087 7.097355 43 H 2.757688 3.450168 5.174892 5.348157 6.663730 26 27 28 29 30 26 C 0.000000 27 C 1.388876 0.000000 28 C 2.416942 1.405006 0.000000 29 C 2.797845 2.434310 1.405914 0.000000 30 C 2.423070 2.797136 2.416422 1.387777 0.000000 31 C 3.726370 2.457303 1.432795 2.458794 3.726247 32 H 12.536209 13.790562 14.020682 13.024305 11.693117 33 H 9.513821 10.867382 11.434368 10.747577 9.378460 34 H 9.033474 10.318409 10.700656 9.870817 8.522078 35 H 11.304703 12.339947 12.260015 11.120626 9.966874 36 H 6.271070 7.347180 7.339391 6.243898 4.940693 37 H 2.888594 4.224923 5.278582 5.317396 4.327363 38 H 1.083844 2.130934 3.390921 3.881556 3.413563 39 H 2.149186 1.083939 2.161505 3.416397 3.881067 40 H 3.881961 3.416143 2.162027 1.084126 2.149109 41 H 3.402221 3.880299 3.400710 2.146144 1.083201 42 H 8.302835 9.455744 9.569552 8.549001 7.259586 43 H 7.674447 8.926755 9.288930 8.478753 7.151968 31 32 33 34 35 31 C 0.000000 32 H 15.383506 0.000000 33 H 12.854739 4.172119 0.000000 34 H 12.090455 5.300223 3.924252 0.000000 35 H 13.473791 6.237504 7.400462 4.269376 0.000000 36 H 8.660197 6.851370 5.457186 4.524195 5.862963 37 H 6.613088 10.725065 7.217272 7.074147 10.206173 38 H 4.586305 12.529661 9.239305 8.946244 11.577744 39 H 2.679970 14.668607 11.578379 11.129244 13.305964 40 H 2.681361 13.371944 11.379838 10.386009 11.242408 41 H 4.602075 10.957143 8.961432 7.973441 9.107162 42 H 10.895486 4.604128 3.842152 4.549844 6.150080 43 H 10.665936 5.145563 2.773500 4.544973 7.263716 36 37 38 39 40 36 H 0.000000 37 H 5.548925 0.000000 38 H 6.625486 2.214989 0.000000 39 H 8.347063 4.664152 2.451761 0.000000 40 H 6.567251 6.342447 4.965639 4.311604 0.000000 41 H 4.134944 4.814746 4.308559 4.964236 2.477326 42 H 2.688658 7.065993 8.475130 10.386513 8.887517 43 H 3.309799 6.004638 7.637405 9.746594 9.011674 41 42 43 41 H 0.000000 42 H 6.526042 0.000000 43 H 6.646992 1.781519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099762 0.0578100 0.0546188 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7372164915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000992 -0.000537 0.000295 Rot= 1.000000 0.000009 -0.000003 -0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2606 1223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2925 230. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233855 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002817 -0.000005255 0.000001176 2 9 0.000001592 0.000004735 0.000001886 3 9 0.000006632 0.000002543 0.000007356 4 8 -0.000000037 -0.000005251 -0.000004142 5 1 -0.000003084 0.000000496 0.000001483 6 7 0.000000167 -0.000003426 0.000000375 7 7 0.000002162 0.000000806 -0.000001293 8 7 -0.000002364 -0.000002759 -0.000000152 9 7 0.000000251 -0.000002863 -0.000003502 10 7 0.000001719 -0.000000983 -0.000000313 11 6 -0.000002448 0.000002526 0.000003191 12 6 -0.000001466 -0.000001235 -0.000006160 13 6 -0.000003390 -0.000001822 0.000002119 14 6 0.000000619 0.000008895 -0.000001607 15 6 0.000005865 -0.000007223 0.000006819 16 6 -0.000001184 0.000004552 -0.000002722 17 6 -0.000003312 0.000000513 -0.000003142 18 6 0.000001364 0.000001280 0.000002199 19 6 0.000003450 0.000000236 0.000003205 20 6 -0.000007544 0.000000776 -0.000010792 21 6 -0.000000723 -0.000003064 -0.000000122 22 6 0.000001245 0.000008785 0.000004254 23 6 0.000001775 0.000000673 -0.000004101 24 6 -0.000002069 0.000000365 0.000003383 25 6 0.000000735 -0.000000431 0.000000255 26 6 0.000000388 -0.000000052 -0.000003256 27 6 -0.000000146 0.000002049 0.000000782 28 6 0.000000979 -0.000001793 -0.000000207 29 6 0.000001495 -0.000000540 0.000000385 30 6 0.000001551 -0.000001323 -0.000000000 31 6 0.000001584 -0.000000115 0.000002378 32 1 -0.000000420 -0.000000955 -0.000000600 33 1 -0.000003079 -0.000000464 0.000000317 34 1 -0.000001234 0.000000800 0.000001375 35 1 -0.000000561 0.000001863 -0.000000114 36 1 -0.000000082 0.000000952 -0.000000673 37 1 -0.000001414 -0.000001194 -0.000000149 38 1 -0.000000853 -0.000001433 -0.000000407 39 1 -0.000000080 -0.000000964 0.000000126 40 1 0.000001951 -0.000000222 0.000000994 41 1 0.000001404 -0.000000020 0.000000072 42 1 0.000000040 0.000000569 -0.000001339 43 1 0.000001336 -0.000000030 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010792 RMS 0.000002859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008810 RMS 0.000001324 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= -3.48D-09 DEPred=-2.55D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.34D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00315 0.00652 0.00926 0.01129 Eigenvalues --- 0.01222 0.01467 0.01501 0.01605 0.01733 Eigenvalues --- 0.01750 0.01766 0.01950 0.02016 0.02018 Eigenvalues --- 0.02039 0.02083 0.02088 0.02100 0.02127 Eigenvalues --- 0.02129 0.02153 0.02159 0.02165 0.02218 Eigenvalues --- 0.02243 0.02341 0.02351 0.02411 0.02455 Eigenvalues --- 0.02493 0.03568 0.03892 0.04786 0.04878 Eigenvalues --- 0.05488 0.06483 0.06884 0.07033 0.07604 Eigenvalues --- 0.07960 0.08268 0.09442 0.12256 0.13012 Eigenvalues --- 0.15401 0.15777 0.15913 0.15981 0.16000 Eigenvalues --- 0.16004 0.16008 0.16015 0.16047 0.16116 Eigenvalues --- 0.16408 0.17900 0.20190 0.21712 0.22040 Eigenvalues --- 0.22528 0.23035 0.23270 0.23751 0.23876 Eigenvalues --- 0.23951 0.23998 0.24195 0.24819 0.24968 Eigenvalues --- 0.25056 0.25173 0.25495 0.25707 0.25788 Eigenvalues --- 0.26552 0.28059 0.31260 0.33052 0.33685 Eigenvalues --- 0.34404 0.34741 0.35020 0.35151 0.35312 Eigenvalues --- 0.35383 0.35401 0.35515 0.35584 0.35728 Eigenvalues --- 0.35912 0.35974 0.36241 0.38049 0.38711 Eigenvalues --- 0.38978 0.39726 0.40929 0.41327 0.41917 Eigenvalues --- 0.42566 0.43189 0.44674 0.44823 0.45136 Eigenvalues --- 0.45799 0.46046 0.46135 0.46927 0.47779 Eigenvalues --- 0.48240 0.49719 0.50567 0.50696 0.51216 Eigenvalues --- 0.52715 0.53253 0.53944 0.54862 0.57333 Eigenvalues --- 0.58798 0.64946 1.26107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.35781415D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58192 -0.58192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039138 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38070 0.00000 0.00000 0.00002 0.00002 3.38072 R2 3.19959 -0.00000 0.00000 -0.00000 -0.00000 3.19958 R3 2.56573 -0.00000 -0.00000 -0.00000 -0.00001 2.56572 R4 2.61928 0.00001 0.00001 0.00002 0.00003 2.61931 R5 1.83170 0.00000 -0.00000 0.00000 -0.00000 1.83169 R6 2.68125 0.00001 -0.00000 0.00001 0.00001 2.68126 R7 2.57925 0.00000 0.00000 0.00000 0.00000 2.57926 R8 2.50318 -0.00000 -0.00000 -0.00000 -0.00001 2.50317 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57743 R10 2.50226 -0.00000 -0.00000 -0.00000 -0.00000 2.50226 R11 2.55457 0.00000 0.00000 0.00000 0.00000 2.55458 R12 2.73980 0.00000 -0.00000 0.00000 0.00000 2.73980 R13 2.54545 -0.00000 -0.00001 -0.00001 -0.00001 2.54543 R14 2.53620 0.00000 0.00000 -0.00000 0.00000 2.53620 R15 2.19941 -0.00000 0.00000 0.00000 0.00000 2.19941 R16 2.04375 0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94806 -0.00000 -0.00001 -0.00001 -0.00002 2.94805 R19 2.05421 0.00000 -0.00000 0.00000 -0.00000 2.05420 R20 2.06373 0.00000 -0.00000 0.00000 -0.00000 2.06373 R21 2.96793 -0.00001 0.00001 -0.00001 -0.00000 2.96793 R22 2.80847 -0.00000 0.00000 0.00000 0.00000 2.80847 R23 2.64853 0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64329 0.00000 -0.00000 0.00000 0.00000 2.64329 R25 2.62668 0.00000 -0.00000 0.00000 -0.00000 2.62667 R26 2.04579 0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64237 -0.00000 0.00001 0.00000 0.00001 2.64238 R28 2.62461 0.00000 -0.00000 0.00000 -0.00000 2.62461 R29 2.05910 0.00000 -0.00000 0.00000 0.00000 2.05910 R30 2.59151 -0.00000 -0.00001 -0.00001 -0.00001 2.59149 R31 2.61160 -0.00000 0.00000 -0.00000 0.00000 2.61160 R32 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R33 2.66297 0.00000 -0.00000 -0.00000 -0.00000 2.66297 R34 2.04248 0.00000 -0.00000 0.00000 0.00000 2.04248 R35 2.78835 -0.00000 0.00001 -0.00000 0.00001 2.78835 R36 2.65560 -0.00000 -0.00000 -0.00000 -0.00000 2.65560 R37 2.65711 -0.00000 0.00000 -0.00000 0.00000 2.65711 R38 2.62459 0.00000 0.00000 0.00000 0.00000 2.62460 R39 2.04817 0.00000 -0.00001 0.00000 -0.00000 2.04816 R40 2.65508 -0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04835 0.00000 -0.00000 -0.00000 -0.00000 2.04835 R42 2.65679 0.00000 0.00000 0.00000 0.00000 2.65680 R43 2.70759 0.00000 -0.00000 0.00000 -0.00000 2.70759 R44 2.62252 0.00000 -0.00000 -0.00000 -0.00000 2.62252 R45 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 R46 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 -0.00000 -0.00000 1.55061 A2 1.90980 -0.00000 0.00000 -0.00000 0.00000 1.90981 A3 1.78926 -0.00000 0.00000 -0.00000 0.00000 1.78926 A4 1.78550 -0.00000 0.00000 -0.00000 0.00000 1.78550 A5 1.91154 0.00000 -0.00000 0.00000 -0.00000 1.91154 A6 2.11343 -0.00000 0.00000 -0.00001 -0.00001 2.11342 A7 2.25791 0.00000 0.00000 0.00001 0.00001 2.25793 A8 1.96361 0.00000 0.00001 0.00000 0.00001 1.96362 A9 2.01089 0.00000 -0.00000 0.00000 -0.00000 2.01088 A10 2.15053 -0.00000 0.00000 -0.00000 0.00000 2.15053 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.21429 0.00000 0.00000 0.00001 0.00001 2.21430 A14 2.14132 -0.00000 -0.00000 -0.00001 -0.00001 2.14130 A15 1.96598 -0.00000 -0.00000 -0.00000 -0.00000 1.96597 A16 1.87681 -0.00000 0.00000 -0.00001 -0.00001 1.87680 A17 1.90424 0.00000 0.00000 0.00001 0.00001 1.90425 A18 1.91820 0.00000 0.00001 -0.00000 0.00000 1.91820 A19 1.88418 0.00000 -0.00001 0.00001 0.00000 1.88418 A20 1.91426 -0.00000 -0.00000 -0.00000 -0.00001 1.91425 A21 1.83064 0.00000 -0.00001 0.00000 -0.00001 1.83063 A22 1.95420 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.08297 A42 2.15620 0.00000 0.00000 0.00001 0.00001 2.15621 A43 2.23712 0.00000 0.00000 0.00000 0.00001 2.23713 A44 2.03566 -0.00000 -0.00001 -0.00001 -0.00002 2.03564 A45 2.01040 -0.00000 0.00000 0.00001 0.00001 2.01041 A46 1.96169 0.00000 -0.00000 -0.00000 -0.00000 1.96169 A47 2.19349 -0.00000 0.00000 -0.00001 -0.00001 2.19348 A48 2.12696 0.00000 0.00000 0.00001 0.00001 2.12697 A49 1.95370 0.00000 0.00000 0.00000 0.00001 1.95370 A50 2.09844 -0.00000 -0.00002 -0.00000 -0.00002 2.09842 A51 2.23104 -0.00000 0.00002 -0.00000 0.00001 2.23105 A52 1.99511 -0.00000 -0.00000 -0.00000 -0.00000 1.99511 A53 2.10074 -0.00000 -0.00001 0.00000 -0.00001 2.10073 A54 2.18730 0.00000 0.00001 0.00000 0.00001 2.18732 A55 2.12196 -0.00000 0.00001 -0.00000 0.00001 2.12197 A56 2.08328 0.00000 -0.00001 -0.00000 -0.00001 2.08328 A57 2.07794 0.00000 -0.00000 0.00000 -0.00000 2.07794 A58 2.10631 -0.00000 0.00000 -0.00000 0.00000 2.10631 A59 2.10841 0.00000 0.00001 0.00000 0.00001 2.10842 A60 2.06845 0.00000 -0.00001 -0.00000 -0.00001 2.06844 A61 2.09062 0.00000 0.00000 0.00000 0.00000 2.09062 A62 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09810 A63 2.09447 -0.00000 0.00000 -0.00000 0.00000 2.09447 A64 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A65 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A68 2.09373 -0.00000 0.00000 -0.00000 0.00000 2.09373 A69 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A70 2.10702 -0.00000 0.00000 0.00000 0.00000 2.10703 A71 2.08044 -0.00000 -0.00000 -0.00000 -0.00000 2.08044 A72 2.09572 0.00000 -0.00000 0.00000 -0.00000 2.09572 A73 3.14198 0.00000 -0.00000 0.00000 -0.00000 3.14198 A74 3.14138 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00683 -0.00000 0.00000 -0.00001 -0.00000 -0.00683 D2 3.08611 -0.00000 0.00001 -0.00000 0.00001 3.08612 D3 0.00169 0.00000 0.00001 0.00000 0.00002 0.00170 D4 3.13758 0.00000 0.00006 0.00000 0.00006 3.13764 D5 -2.91216 -0.00000 -0.00003 -0.00010 -0.00013 -2.91230 D6 -0.81111 -0.00000 -0.00002 -0.00011 -0.00013 -0.81124 D7 1.28505 -0.00000 -0.00006 -0.00011 -0.00017 1.28488 D8 0.00203 0.00000 0.00001 -0.00001 -0.00000 0.00203 D9 3.13615 0.00000 0.00000 -0.00000 0.00000 3.13615 D10 -0.00400 -0.00000 -0.00001 0.00001 0.00001 -0.00399 D11 3.13791 -0.00000 0.00000 -0.00001 -0.00001 3.13790 D12 -0.00320 -0.00000 -0.00000 0.00001 0.00001 -0.00319 D13 -3.12092 -0.00000 -0.00001 -0.00003 -0.00004 -3.12095 D14 0.00071 -0.00000 -0.00000 -0.00000 -0.00001 0.00070 D15 -3.13355 0.00000 0.00000 -0.00001 -0.00001 -3.13355 D16 0.00477 0.00000 0.00001 -0.00002 -0.00001 0.00476 D17 -3.13712 0.00000 -0.00000 0.00001 0.00001 -3.13711 D18 3.11992 0.00000 0.00001 0.00003 0.00004 3.11996 D19 -0.02197 0.00000 0.00000 0.00005 0.00005 -0.02192 D20 1.78792 0.00000 -0.00004 0.00015 0.00011 1.78803 D21 -0.32815 0.00000 -0.00005 0.00017 0.00012 -0.32803 D22 -2.40322 0.00000 -0.00005 0.00017 0.00012 -2.40310 D23 -1.32456 0.00000 -0.00004 0.00010 0.00006 -1.32451 D24 2.84256 0.00000 -0.00005 0.00012 0.00006 2.84262 D25 0.76749 0.00000 -0.00005 0.00012 0.00007 0.76755 D26 0.01029 0.00000 -0.00002 0.00001 -0.00001 0.01028 D27 -3.08476 0.00000 -0.00002 0.00000 -0.00002 -3.08478 D28 -0.00918 -0.00000 0.00003 -0.00001 0.00002 -0.00915 D29 3.14066 -0.00000 0.00001 -0.00001 -0.00000 3.14065 D30 1.13032 0.00000 -0.00001 0.00004 0.00003 1.13035 D31 -0.98274 0.00000 -0.00001 0.00005 0.00004 -0.98270 D32 -3.04583 0.00000 0.00000 0.00005 0.00006 -3.04578 D33 -3.06055 -0.00000 -0.00000 0.00002 0.00002 -3.06054 D34 1.10957 -0.00000 -0.00001 0.00003 0.00002 1.10960 D35 -0.95352 -0.00000 0.00001 0.00003 0.00004 -0.95348 D36 -0.97329 -0.00000 -0.00001 0.00002 0.00001 -0.97327 D37 -3.08634 -0.00000 -0.00001 0.00003 0.00002 -3.08632 D38 1.13375 0.00000 0.00001 0.00003 0.00004 1.13379 D39 -0.03722 0.00000 0.00002 0.00001 0.00003 -0.03720 D40 -3.12842 0.00000 0.00002 0.00002 0.00004 -3.12839 D41 2.00129 -0.00000 0.00002 -0.00000 0.00002 2.00131 D42 -1.08990 -0.00000 0.00002 0.00001 0.00003 -1.08988 D43 -2.18447 -0.00000 0.00004 0.00000 0.00004 -2.18443 D44 1.00751 -0.00000 0.00004 0.00001 0.00005 1.00756 D45 0.12759 0.00000 -0.00005 0.00007 0.00002 0.12762 D46 -3.01589 0.00000 -0.00001 0.00006 0.00005 -3.01584 D47 -1.90316 0.00000 -0.00006 0.00007 0.00001 -1.90316 D48 1.23654 0.00000 -0.00002 0.00005 0.00003 1.23657 D49 2.27442 0.00000 -0.00007 0.00007 0.00000 2.27442 D50 -0.86907 0.00000 -0.00003 0.00006 0.00003 -0.86904 D51 -3.11231 0.00000 0.00001 0.00001 0.00002 -3.11229 D52 -0.02202 0.00000 0.00001 0.00003 0.00004 -0.02198 D53 -0.01901 -0.00000 0.00001 0.00000 0.00001 -0.01900 D54 3.07128 0.00000 0.00001 0.00002 0.00003 3.07131 D55 0.04773 -0.00000 0.00002 -0.00005 -0.00003 0.04770 D56 -3.13269 0.00000 -0.00001 -0.00000 -0.00001 -3.13270 D57 -3.04463 -0.00000 0.00002 -0.00004 -0.00002 -3.04465 D58 0.05814 0.00000 -0.00001 0.00000 -0.00000 0.05814 D59 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D60 -0.04528 -0.00000 -0.00001 -0.00001 -0.00001 -0.04530 D61 0.05026 -0.00000 -0.00001 -0.00002 -0.00003 0.05024 D62 -3.13742 -0.00000 -0.00001 -0.00002 -0.00004 -3.13746 D63 -3.11540 0.00000 0.00000 0.00000 0.00001 -3.11539 D64 0.07293 0.00000 0.00001 -0.00000 0.00001 0.07293 D65 0.07295 0.00000 0.00001 0.00001 0.00002 0.07296 D66 -3.02191 0.00000 0.00001 0.00000 0.00002 -3.02189 D67 -0.03415 -0.00000 -0.00001 -0.00000 -0.00001 -0.03417 D68 3.05846 -0.00000 -0.00002 0.00000 -0.00002 3.05844 D69 3.07084 0.00000 -0.00001 0.00004 0.00003 3.07087 D70 -0.03109 -0.00000 0.00001 -0.00000 0.00001 -0.03108 D71 0.06460 -0.00000 0.00008 -0.00002 0.00006 0.06466 D72 -3.12996 -0.00000 0.00008 -0.00001 0.00007 -3.12989 D73 -3.07512 -0.00000 0.00004 -0.00000 0.00004 -3.07509 D74 0.01350 0.00000 0.00005 0.00000 0.00005 0.01354 D75 0.00381 -0.00000 -0.00003 0.00000 -0.00003 0.00378 D76 3.13669 -0.00000 -0.00000 0.00000 0.00000 3.13669 D77 -3.13155 -0.00000 -0.00008 0.00000 -0.00008 -3.13163 D78 0.00133 0.00000 -0.00005 0.00001 -0.00005 0.00128 D79 -3.09065 -0.00000 -0.00066 -0.00001 -0.00067 -3.09133 D80 0.05102 -0.00000 -0.00064 -0.00001 -0.00066 0.05036 D81 0.06014 -0.00000 -0.00069 -0.00002 -0.00070 0.05944 D82 -3.08137 -0.00000 -0.00067 -0.00002 -0.00069 -3.08205 D83 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D84 0.00648 -0.00000 -0.00005 -0.00000 -0.00006 0.00642 D85 0.00209 -0.00000 -0.00002 -0.00000 -0.00002 0.00206 D86 -3.13519 -0.00000 -0.00007 -0.00000 -0.00007 -3.13527 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D89 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00192 D90 3.14081 0.00000 0.00001 0.00000 0.00001 3.14083 D91 -0.00068 -0.00000 0.00001 -0.00000 0.00001 -0.00067 D92 -3.14088 -0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D93 3.13669 0.00000 0.00006 0.00000 0.00006 3.13675 D94 -0.00350 0.00000 0.00004 0.00000 0.00004 -0.00346 D95 -0.00089 0.00000 0.00001 0.00000 0.00001 -0.00088 D96 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D97 3.13931 0.00000 0.00002 0.00000 0.00002 3.13933 D98 -0.00191 0.00000 0.00001 0.00000 0.00002 -0.00190 D99 0.00103 -0.00000 -0.00001 -0.00000 -0.00001 0.00102 D100 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00016 -0.00000 0.00001 -0.00000 0.00001 0.00016 D103 0.00040 -0.00000 -0.00001 -0.00000 -0.00001 0.00040 D104 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14069 -0.00000 -0.00001 -0.00000 -0.00001 -3.14070 D106 -0.00027 -0.00000 -0.00001 0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002446 0.000006 NO RMS Displacement 0.000391 0.000004 NO Predicted change in Energy=-2.025536D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176008 5.334386 7.729463 2 9 0 -0.349974 7.449816 1.366210 3 9 0 2.902047 10.173309 4.808862 4 8 0 2.669690 5.922773 5.014106 5 1 0 1.721493 5.726779 4.969025 6 7 0 5.257101 6.049334 1.668742 7 7 0 4.959931 8.129783 2.528717 8 7 0 4.756593 7.180118 3.486346 9 7 0 1.852987 7.721189 8.754157 10 7 0 -0.050093 9.150930 15.999907 11 6 0 5.256086 7.398926 1.465005 12 6 0 4.935539 5.952190 2.950061 13 6 0 4.376344 7.547574 4.836317 14 6 0 2.857321 7.325630 5.113862 15 6 0 1.977009 8.111294 4.077306 16 6 0 1.169198 7.414750 3.168137 17 6 0 0.428839 8.137694 2.240100 18 6 0 0.422770 9.535805 2.218756 19 6 0 1.248537 10.224730 3.097669 20 6 0 2.010427 9.506501 3.983272 21 6 0 2.501455 7.840649 6.461766 22 6 0 2.169028 7.118077 7.591942 23 6 0 1.760211 5.492990 9.363080 24 6 0 1.630138 6.843305 9.744554 25 6 0 1.271701 7.317605 11.095021 26 6 0 1.091260 6.424490 12.164884 27 6 0 0.751441 6.891192 13.428091 28 6 0 0.586514 8.270047 13.641627 29 6 0 0.766491 9.172443 12.578666 30 6 0 1.105809 8.695568 11.320343 31 6 0 0.235349 8.755875 14.942992 32 1 0 5.485552 7.854285 0.511248 33 1 0 4.822390 5.043748 3.522510 34 1 0 1.136834 6.333241 3.132293 35 1 0 -0.266072 10.037823 1.539957 36 1 0 2.500900 8.917599 6.585964 37 1 0 1.622013 4.614386 9.977217 38 1 0 1.217765 5.357269 12.024357 39 1 0 0.614764 6.195542 14.248038 40 1 0 0.639561 10.236310 12.744208 41 1 0 1.245035 9.386120 10.497497 42 1 0 4.628319 8.596056 4.973597 43 1 0 4.940690 6.937872 5.545126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165655 0.000000 3 F 5.698440 5.463049 0.000000 4 O 2.821894 4.975679 4.261827 0.000000 5 H 2.824991 4.498901 4.603367 0.969290 0.000000 6 N 6.836419 5.787242 5.693312 4.231097 4.847312 7 N 6.527805 5.478035 3.689166 4.036490 4.713492 8 N 5.298130 5.535770 3.761327 2.875783 3.677276 9 N 2.617474 7.714171 4.762223 4.229572 4.280442 10 N 9.376662 14.735291 11.618945 11.768859 11.685191 11 C 7.279604 5.607162 4.941668 4.632989 5.250483 12 C 5.553321 5.717353 5.040642 3.065162 3.802252 13 C 4.255582 5.864238 3.011443 2.363103 3.221978 14 C 3.357173 4.934274 2.864315 1.418860 1.966572 15 C 4.592284 3.633517 2.375452 2.479320 2.558587 16 C 5.113441 2.357129 3.647518 2.808037 2.529323 17 C 6.406578 1.357723 4.105973 4.197904 3.864000 18 C 7.147983 2.382293 3.641686 5.090838 4.874355 19 C 6.799205 3.640514 2.380109 4.919273 4.894612 20 C 5.609626 4.080498 1.386079 3.786865 3.916821 21 C 2.827424 5.852187 2.886844 2.408790 2.702788 22 C 1.788998 6.724222 4.197296 2.885247 3.002614 23 C 1.693147 8.498939 6.629485 4.463792 4.400440 24 C 2.575928 8.630489 6.088328 4.930028 4.905166 25 C 4.009727 9.863928 7.094284 6.393548 6.345145 26 C 4.694461 10.942568 8.452434 7.340080 7.257022 27 C 6.076792 12.124939 9.470402 8.684046 8.593757 28 C 6.789571 12.338381 9.327478 9.180601 9.108810 29 C 6.342885 11.398820 8.119864 8.450153 8.407810 30 C 5.033616 10.136862 6.914447 7.064187 7.037899 31 C 8.216309 13.652010 10.574544 10.608263 10.529200 32 H 8.331002 5.911677 5.524659 5.651154 6.210169 33 H 4.978580 6.098536 5.626261 2.762546 3.489197 34 H 4.817838 2.564447 4.546755 2.461575 2.020695 35 H 8.148378 2.595190 4.554237 6.133682 5.856110 36 H 3.775257 6.125985 2.212650 3.386474 3.661051 37 H 2.424398 9.277813 7.697532 5.238508 5.131208 38 H 4.400553 10.974181 8.837104 7.181329 7.082936 39 H 6.758024 12.978652 10.495348 9.463752 9.356531 40 H 7.178941 11.755959 8.251820 9.081987 9.053172 41 H 4.994525 9.469622 5.977117 6.640180 6.646939 42 H 4.924137 6.253840 2.344116 3.314259 4.084411 43 H 3.871171 6.761402 3.894381 2.543590 3.487387 6 7 8 9 10 6 N 0.000000 7 N 2.270713 0.000000 8 N 2.198378 1.363915 0.000000 9 N 8.036554 6.969659 6.039330 0.000000 10 N 15.593862 14.408888 13.549079 7.626715 0.000000 11 C 1.364884 1.324139 2.093607 8.050880 15.572040 12 C 1.324620 2.218116 1.351824 6.805807 14.331328 13 C 3.613031 2.450420 1.449839 4.663361 12.115686 14 C 4.388249 3.427916 2.505437 3.796959 11.414498 15 C 4.562002 3.360995 2.990386 4.694731 12.138304 16 C 4.563277 3.910215 3.609115 5.636052 13.005972 17 C 5.291485 4.540281 4.604296 6.680914 13.805373 18 C 5.985713 4.760126 5.092944 6.931797 13.794632 19 C 5.961909 4.299646 4.661244 6.215218 13.011812 20 C 5.277305 3.565200 3.633238 5.096417 12.197200 21 C 5.811667 4.647212 3.791447 2.385338 9.960089 22 C 6.764814 5.869322 4.853376 1.346985 8.930334 23 C 8.469982 7.993710 6.808869 2.311767 7.791355 24 C 8.888419 8.050518 7.003808 1.342098 6.875882 25 C 10.312452 9.361850 8.369905 2.445490 5.400568 26 C 11.298848 10.522848 9.451066 3.727561 4.841856 27 C 12.621093 11.749121 10.722080 4.873188 3.516122 28 C 13.042083 11.943333 11.032100 5.078638 2.596673 29 C 12.204337 10.939540 10.127218 4.232432 3.517409 30 C 10.834630 9.615979 8.774755 2.844820 4.841672 31 C 14.448151 13.297664 12.416899 6.479892 1.163880 32 H 2.156346 2.102940 3.136414 9.008817 16.499188 33 H 2.153284 3.245020 2.137688 6.584540 14.010549 34 H 4.381688 4.267076 3.734329 5.834777 13.225871 35 H 6.813962 5.650608 6.097711 7.867775 14.488734 36 H 6.324766 4.809234 4.208874 2.559736 9.756246 37 H 9.181704 8.887061 7.651141 3.346856 7.723275 38 H 11.137053 10.576285 9.420387 4.084830 5.639533 39 H 13.409376 12.647697 11.573164 5.834683 3.499343 40 H 12.708989 11.289787 10.582923 4.870189 3.500464 41 H 10.255620 8.881458 8.145780 2.486129 5.657666 42 H 4.219387 2.510939 2.057486 4.770796 11.990619 43 H 3.989483 3.243416 2.081141 4.521656 11.794405 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487375 2.532965 0.000000 14 C 4.367334 3.299600 1.560039 0.000000 15 C 4.252520 3.832142 2.578892 1.570562 0.000000 16 C 4.427591 4.046228 3.617492 2.577508 1.401542 17 C 4.944579 5.058737 4.761447 3.849088 2.402676 18 C 5.338102 5.808803 5.141540 4.381045 2.810534 19 C 5.168289 5.645385 4.469143 3.880464 2.440691 20 C 4.617125 4.717725 3.187889 2.598395 1.398771 21 C 5.722825 4.671521 2.498637 1.486180 2.456409 22 C 6.866452 5.528104 3.556709 2.580253 3.657325 23 C 8.844960 7.170800 5.617566 4.755846 5.902705 24 C 9.055779 7.608212 5.668195 4.814761 5.817716 25 C 10.422051 9.034846 6.990212 6.187772 7.097586 26 C 11.523137 9.995724 8.109314 7.324475 8.308958 27 C 12.793164 11.321550 9.348226 8.587774 9.509356 28 C 13.070343 11.772683 9.613442 8.875318 9.666174 29 C 12.116736 10.975474 8.695700 7.969039 8.652428 30 C 10.771897 9.604925 7.352339 6.592794 7.318604 31 C 14.446634 13.182671 10.988753 10.272883 11.023248 32 H 1.081508 3.141383 4.475560 5.326456 5.009261 33 H 3.157258 1.079707 2.862550 3.406007 4.220643 34 H 4.569876 3.822116 3.856518 2.805624 2.181838 35 H 6.120753 6.762954 6.214447 5.466660 3.896289 36 H 6.010128 5.285916 2.907838 2.197381 2.686625 37 H 9.665293 7.883533 6.528306 5.703424 6.867557 38 H 11.488094 9.824389 8.151195 7.370042 8.444923 39 H 13.652689 12.098454 10.225359 9.473084 10.438851 40 H 12.513331 11.521042 9.150278 8.462428 9.023284 41 H 10.080842 9.076094 6.725646 5.985701 6.586336 42 H 3.759977 3.343517 1.087038 2.184054 2.840383 43 H 4.118183 2.775961 1.092078 2.162585 3.509248 16 17 18 19 20 16 C 0.000000 17 C 1.389976 0.000000 18 C 2.440769 1.398286 0.000000 19 C 2.811983 2.400635 1.388884 0.000000 20 C 2.397401 2.722811 2.373823 1.371359 0.000000 21 C 3.578308 4.712371 5.019724 4.309385 3.026401 22 C 4.545077 5.719274 6.145402 5.540496 4.330384 23 C 6.513046 7.713874 8.317119 7.868072 6.716636 24 C 6.617271 7.709435 8.083621 7.467311 6.358427 25 C 7.928142 8.932670 9.188535 8.509381 7.477563 26 C 9.051416 10.093325 10.442826 9.832647 8.791042 27 C 10.281794 11.261837 11.521770 10.866334 9.880763 28 C 10.524497 11.403385 11.493952 10.744027 9.840740 29 C 9.581738 10.395704 10.371977 9.551386 8.691361 30 C 8.252453 9.122518 9.165775 8.364872 7.436972 31 C 11.887720 12.719396 12.749494 11.978972 11.127883 32 H 5.087549 5.351597 5.601326 5.500989 5.182785 33 H 4.369558 5.524524 6.421449 6.308367 5.294865 34 H 1.082587 2.133851 3.406003 3.893247 3.399546 35 H 3.404627 2.140932 1.089630 2.180697 3.381500 36 H 3.964028 4.877317 4.875788 3.930039 2.713185 37 H 7.376357 8.584890 9.265649 8.885022 7.746678 38 H 9.092206 10.202198 10.688404 10.167541 9.083142 39 H 11.160558 12.165405 12.485906 11.872942 10.875465 40 H 9.997142 10.713770 10.550964 9.665749 8.897521 41 H 7.590229 8.391028 8.320822 7.447197 6.560140 42 H 4.076847 5.031673 5.114579 4.194593 2.943299 43 H 4.483485 5.720102 6.182685 5.515929 4.198056 21 22 23 24 25 21 C 0.000000 22 C 1.381997 0.000000 23 C 3.805071 2.438230 0.000000 24 C 3.539856 2.235987 1.409181 0.000000 25 C 4.822128 3.621680 2.562710 1.475534 0.000000 26 C 6.043153 4.749151 3.027423 2.514715 1.405283 27 C 7.245253 6.010130 4.415530 3.787195 2.428109 28 C 7.443237 6.358465 5.234078 4.279243 2.803895 29 C 6.496171 5.572696 4.986567 3.768682 2.428346 30 C 5.126840 4.185677 3.809938 2.487752 1.406084 31 C 8.826328 7.775566 6.641313 5.712015 4.236688 32 H 6.656852 7.853506 9.889833 10.056850 11.404421 33 H 4.674251 5.282371 6.609918 7.220991 8.667222 34 H 3.901264 4.644337 6.318016 6.650226 8.024475 35 H 6.058960 7.147109 9.271601 9.006441 10.053039 36 H 1.084088 2.088160 4.470899 3.877836 4.939889 37 H 4.851863 3.501032 1.080836 2.241044 2.946116 38 H 6.225548 4.863295 2.719387 2.752427 2.170136 39 H 8.178753 6.897131 5.066403 4.661754 3.410587 40 H 6.976741 6.213573 5.931860 4.635909 3.411489 41 H 4.500467 3.800005 4.087637 2.679765 2.153254 42 H 2.703487 3.884362 6.092834 5.901123 7.097405 43 H 2.757735 3.450223 5.174930 5.348260 6.663858 26 27 28 29 30 26 C 0.000000 27 C 1.388877 0.000000 28 C 2.416944 1.405005 0.000000 29 C 2.797846 2.434309 1.405915 0.000000 30 C 2.423067 2.797132 2.416422 1.387776 0.000000 31 C 3.726369 2.457299 1.432793 2.458796 3.726247 32 H 12.536400 13.790728 14.020709 13.024195 11.693008 33 H 9.514116 10.867668 11.434517 10.747577 9.378431 34 H 9.033167 10.318105 10.700475 9.870774 8.522073 35 H 11.304318 12.339544 12.259786 11.120619 9.966929 36 H 6.271126 7.347220 7.339386 6.243845 4.940640 37 H 2.888609 4.224958 5.278638 5.317456 4.327413 38 H 1.083841 2.130926 3.390917 3.881554 3.413562 39 H 2.149185 1.083938 2.161504 3.416396 3.881062 40 H 3.881961 3.416142 2.162028 1.084125 2.149108 41 H 3.402217 3.880294 3.400709 2.146142 1.083200 42 H 8.303077 9.455962 9.569599 8.548861 7.259420 43 H 7.674820 8.927100 9.289072 8.478675 7.151849 31 32 33 34 35 31 C 0.000000 32 H 15.383521 0.000000 33 H 12.854891 4.172121 0.000000 34 H 12.090262 5.300452 3.924077 0.000000 35 H 13.473536 6.237568 7.400253 4.269381 0.000000 36 H 8.660184 6.851347 5.457177 4.524094 5.862868 37 H 6.613145 10.725131 7.217340 7.074096 10.206169 38 H 4.586294 12.529994 9.239752 8.945830 11.577219 39 H 2.679966 14.668858 11.578760 11.128850 13.305424 40 H 2.681366 13.371723 11.379739 10.386055 11.242545 41 H 4.602075 10.956901 8.961256 7.973583 9.107453 42 H 10.895530 4.604088 3.842162 4.549857 6.150092 43 H 10.666079 5.145543 2.773568 4.544960 7.263707 36 37 38 39 40 36 H 0.000000 37 H 5.548935 0.000000 38 H 6.625594 2.214966 0.000000 39 H 8.347124 4.664174 2.451748 0.000000 40 H 6.567157 6.342514 4.965636 4.311603 0.000000 41 H 4.134828 4.814795 4.308560 4.964230 2.477323 42 H 2.688685 7.065960 8.475544 10.386835 8.887239 43 H 3.309869 6.004634 7.637991 9.747069 9.011447 41 42 43 41 H 0.000000 42 H 6.525664 0.000000 43 H 6.646635 1.781515 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099738 0.0578101 0.0546193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7381036472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000619 -0.000328 0.000177 Rot= 1.000000 0.000005 -0.000001 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2354 1574. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2695 2479. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233855 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002471 -0.000001905 0.000000055 2 9 0.000000385 0.000003788 0.000001099 3 9 0.000002520 -0.000000227 0.000001705 4 8 0.000002602 -0.000003911 -0.000001863 5 1 -0.000005272 0.000000470 0.000000325 6 7 0.000000742 -0.000002013 -0.000002201 7 7 0.000001253 0.000000502 -0.000000764 8 7 0.000000450 -0.000002610 -0.000001673 9 7 0.000000260 -0.000001421 -0.000001486 10 7 0.000002154 -0.000001592 -0.000001904 11 6 -0.000002244 0.000000841 0.000002966 12 6 -0.000003531 0.000000010 -0.000001827 13 6 -0.000002563 -0.000000279 0.000002809 14 6 -0.000004122 0.000006784 -0.000001196 15 6 0.000005803 -0.000004691 0.000004870 16 6 -0.000000452 0.000001723 -0.000000749 17 6 -0.000001669 0.000004966 -0.000000948 18 6 0.000000617 -0.000003052 -0.000000253 19 6 0.000000710 0.000002614 0.000000704 20 6 -0.000000456 0.000001835 -0.000001097 21 6 0.000001732 -0.000002970 -0.000001727 22 6 0.000001356 0.000003738 0.000002444 23 6 0.000001325 -0.000001916 -0.000003652 24 6 -0.000002288 0.000002045 0.000004501 25 6 0.000001026 0.000000449 -0.000001587 26 6 -0.000000141 0.000000304 -0.000000829 27 6 0.000000218 0.000002126 -0.000000903 28 6 0.000001357 -0.000002262 -0.000001692 29 6 0.000001448 -0.000001719 0.000001047 30 6 0.000001381 -0.000001153 -0.000000095 31 6 0.000000749 0.000001286 0.000004957 32 1 -0.000000266 -0.000001060 -0.000000879 33 1 -0.000002511 -0.000001239 -0.000000395 34 1 -0.000001838 0.000000607 -0.000001000 35 1 -0.000000192 0.000002985 0.000000181 36 1 -0.000000241 0.000000787 0.000000583 37 1 -0.000001489 -0.000001123 0.000000124 38 1 -0.000000679 -0.000001798 -0.000000724 39 1 -0.000000126 -0.000001249 0.000000582 40 1 0.000001849 0.000000253 0.000001087 41 1 0.000001391 0.000000085 0.000000136 42 1 -0.000000184 0.000000888 -0.000001259 43 1 0.000001408 -0.000000896 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000002076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004395 RMS 0.000001005 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.86D-09 DEPred=-2.03D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.43D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00318 0.00479 0.00888 0.01106 Eigenvalues --- 0.01184 0.01485 0.01495 0.01616 0.01733 Eigenvalues --- 0.01751 0.01767 0.01949 0.02016 0.02018 Eigenvalues --- 0.02046 0.02083 0.02088 0.02107 0.02127 Eigenvalues --- 0.02129 0.02159 0.02160 0.02165 0.02229 Eigenvalues --- 0.02245 0.02336 0.02355 0.02412 0.02447 Eigenvalues --- 0.02494 0.03544 0.03840 0.04737 0.04929 Eigenvalues --- 0.05501 0.06487 0.06854 0.07040 0.07656 Eigenvalues --- 0.08020 0.08269 0.09438 0.12039 0.12908 Eigenvalues --- 0.15637 0.15774 0.15974 0.15988 0.16001 Eigenvalues --- 0.16005 0.16008 0.16017 0.16115 0.16197 Eigenvalues --- 0.16573 0.18163 0.20596 0.20882 0.22047 Eigenvalues --- 0.22489 0.23027 0.23354 0.23694 0.23866 Eigenvalues --- 0.23915 0.24071 0.24214 0.24839 0.24958 Eigenvalues --- 0.25039 0.25229 0.25372 0.25781 0.26048 Eigenvalues --- 0.26550 0.28141 0.31342 0.33048 0.33757 Eigenvalues --- 0.34421 0.34688 0.35021 0.35160 0.35298 Eigenvalues --- 0.35385 0.35403 0.35525 0.35587 0.35766 Eigenvalues --- 0.35922 0.36006 0.36301 0.37485 0.38717 Eigenvalues --- 0.39081 0.39666 0.40862 0.41368 0.41918 Eigenvalues --- 0.42451 0.43773 0.44760 0.44822 0.45465 Eigenvalues --- 0.45999 0.46059 0.46176 0.46752 0.48044 Eigenvalues --- 0.48561 0.49940 0.50536 0.50815 0.51759 Eigenvalues --- 0.52582 0.53301 0.54328 0.54818 0.58724 Eigenvalues --- 0.59701 0.64970 1.26684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.28695280D-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=F Rises=F RFO-DIIS coefs: 1.64799 -0.64799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022339 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38072 0.00000 0.00001 0.00001 0.00002 3.38073 R2 3.19958 -0.00000 -0.00000 -0.00000 -0.00001 3.19958 R3 2.56572 -0.00000 -0.00000 -0.00000 -0.00001 2.56572 R4 2.61931 0.00000 0.00002 0.00001 0.00002 2.61933 R5 1.83169 0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68126 0.00000 0.00000 0.00001 0.00001 2.68127 R7 2.57926 0.00000 0.00000 0.00000 0.00000 2.57926 R8 2.50317 0.00000 -0.00000 0.00000 -0.00000 2.50317 R9 2.57743 0.00000 0.00000 0.00000 0.00000 2.57743 R10 2.50226 -0.00000 -0.00000 -0.00000 -0.00000 2.50226 R11 2.55458 0.00000 0.00000 -0.00000 0.00000 2.55458 R12 2.73980 0.00000 0.00000 0.00001 0.00001 2.73980 R13 2.54543 -0.00000 -0.00001 -0.00000 -0.00001 2.54542 R14 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R15 2.19941 -0.00000 0.00000 -0.00000 -0.00000 2.19941 R16 2.04375 0.00000 -0.00000 0.00000 0.00000 2.04375 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94805 -0.00000 -0.00001 -0.00000 -0.00001 2.94803 R19 2.05420 0.00000 -0.00000 0.00000 0.00000 2.05421 R20 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R21 2.96793 -0.00000 -0.00000 -0.00001 -0.00001 2.96792 R22 2.80847 -0.00000 0.00000 0.00000 0.00000 2.80848 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64329 0.00000 0.00000 0.00000 0.00000 2.64330 R25 2.62667 0.00000 -0.00000 0.00000 0.00000 2.62667 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64238 -0.00000 0.00001 -0.00001 0.00000 2.64238 R28 2.62461 0.00000 -0.00000 0.00000 0.00000 2.62461 R29 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R30 2.59149 0.00000 -0.00001 0.00000 -0.00001 2.59148 R31 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R32 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R33 2.66297 0.00000 -0.00000 0.00000 0.00000 2.66297 R34 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R35 2.78835 -0.00000 0.00000 -0.00000 0.00000 2.78835 R36 2.65560 -0.00000 -0.00000 -0.00000 -0.00000 2.65560 R37 2.65711 -0.00000 0.00000 -0.00000 0.00000 2.65711 R38 2.62460 0.00000 0.00000 0.00000 0.00000 2.62460 R39 2.04816 0.00000 -0.00000 0.00000 -0.00000 2.04816 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R41 2.04835 0.00000 -0.00000 0.00000 0.00000 2.04835 R42 2.65680 -0.00000 0.00000 -0.00000 0.00000 2.65680 R43 2.70759 0.00000 -0.00000 0.00000 0.00000 2.70759 R44 2.62252 0.00000 -0.00000 0.00000 -0.00000 2.62252 R45 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R46 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 -0.00000 0.00000 -0.00000 1.55061 A2 1.90981 -0.00000 0.00000 -0.00001 -0.00000 1.90980 A3 1.78926 -0.00000 0.00000 0.00000 0.00000 1.78926 A4 1.78550 -0.00000 0.00000 0.00000 0.00000 1.78551 A5 1.91154 0.00000 -0.00000 -0.00000 -0.00000 1.91154 A6 2.11342 -0.00000 -0.00001 -0.00000 -0.00001 2.11341 A7 2.25793 0.00000 0.00001 0.00001 0.00002 2.25794 A8 1.96362 0.00000 0.00000 0.00000 0.00001 1.96363 A9 2.01088 0.00000 -0.00000 -0.00000 -0.00000 2.01088 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12174 0.00000 -0.00000 0.00000 0.00000 2.12175 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.21430 0.00000 0.00001 0.00000 0.00001 2.21431 A14 2.14130 -0.00000 -0.00001 -0.00000 -0.00001 2.14129 A15 1.96597 -0.00000 -0.00000 0.00000 -0.00000 1.96597 A16 1.87680 -0.00000 -0.00001 -0.00001 -0.00002 1.87678 A17 1.90425 0.00000 0.00001 0.00001 0.00001 1.90427 A18 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A19 1.88418 0.00000 0.00000 0.00001 0.00001 1.88419 A20 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91425 A21 1.83063 0.00000 -0.00000 -0.00000 -0.00000 1.83063 A22 1.95420 -0.00000 -0.00000 0.00000 -0.00000 1.95420 A23 1.95490 0.00000 0.00001 -0.00000 0.00000 1.95491 A24 1.93605 -0.00000 0.00000 -0.00000 -0.00000 1.93604 A25 1.92326 -0.00000 0.00002 -0.00001 0.00001 1.92327 A26 1.86609 0.00000 -0.00002 0.00002 -0.00000 1.86608 A27 2.09737 0.00000 0.00000 0.00001 0.00001 2.09739 A28 2.12933 -0.00000 0.00000 -0.00000 0.00000 2.12933 A29 2.05542 -0.00000 -0.00000 -0.00001 -0.00001 2.05541 A30 2.07330 0.00000 0.00000 0.00000 0.00001 2.07330 A31 2.13554 0.00000 -0.00002 0.00000 -0.00002 2.13552 A32 2.07324 -0.00000 0.00001 -0.00000 0.00001 2.07325 A33 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06209 A34 2.08778 -0.00000 0.00000 -0.00000 -0.00000 2.08778 A35 2.13241 0.00000 -0.00001 0.00000 -0.00000 2.13240 A36 2.07570 0.00000 0.00000 0.00000 0.00000 2.07571 A37 2.06340 -0.00000 -0.00001 -0.00000 -0.00001 2.06339 A38 2.14308 -0.00000 0.00001 -0.00000 0.00001 2.14309 A39 2.07054 -0.00000 -0.00000 -0.00000 -0.00001 2.07053 A40 2.04337 -0.00000 -0.00001 -0.00001 -0.00001 2.04335 A41 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A42 2.15621 0.00000 0.00001 0.00001 0.00001 2.15622 A43 2.23713 0.00000 0.00000 0.00000 0.00001 2.23714 A44 2.03564 -0.00000 -0.00001 -0.00000 -0.00001 2.03563 A45 2.01041 -0.00000 0.00001 -0.00000 0.00000 2.01042 A46 1.96169 0.00000 -0.00000 -0.00000 -0.00001 1.96168 A47 2.19348 -0.00000 -0.00000 -0.00000 -0.00001 2.19348 A48 2.12697 0.00000 0.00001 0.00000 0.00001 2.12698 A49 1.95370 0.00000 0.00000 0.00000 0.00000 1.95371 A50 2.09842 -0.00000 -0.00001 0.00000 -0.00001 2.09841 A51 2.23105 -0.00000 0.00001 -0.00000 0.00001 2.23105 A52 1.99511 -0.00000 -0.00000 -0.00000 -0.00001 1.99510 A53 2.10073 -0.00000 -0.00001 0.00000 -0.00000 2.10072 A54 2.18732 0.00000 0.00001 0.00000 0.00001 2.18733 A55 2.12197 -0.00000 0.00001 -0.00000 0.00001 2.12197 A56 2.08328 0.00000 -0.00000 0.00000 -0.00000 2.08327 A57 2.07794 0.00000 -0.00000 0.00000 -0.00000 2.07794 A58 2.10631 -0.00000 0.00000 -0.00000 0.00000 2.10631 A59 2.10842 -0.00000 0.00001 -0.00000 0.00001 2.10843 A60 2.06844 0.00000 -0.00001 0.00000 -0.00001 2.06844 A61 2.09062 0.00000 0.00000 0.00000 0.00000 2.09062 A62 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A63 2.09447 -0.00000 0.00000 -0.00000 0.00000 2.09447 A64 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A65 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A66 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A67 2.09010 0.00000 -0.00000 0.00000 -0.00000 2.09010 A68 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10703 -0.00000 0.00000 -0.00000 0.00000 2.10703 A71 2.08044 0.00000 -0.00000 0.00000 -0.00000 2.08044 A72 2.09572 0.00000 -0.00000 0.00000 -0.00000 2.09572 A73 3.14198 -0.00000 -0.00000 -0.00000 -0.00000 3.14198 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00683 -0.00000 -0.00000 -0.00001 -0.00001 -0.00684 D2 3.08612 -0.00000 0.00000 -0.00001 -0.00000 3.08612 D3 0.00170 0.00000 0.00001 0.00001 0.00002 0.00172 D4 3.13764 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0.00013 0.00021 -2.40289 D23 -1.32451 0.00000 0.00004 0.00010 0.00014 -1.32437 D24 2.84262 0.00000 0.00004 0.00011 0.00015 2.84277 D25 0.76755 0.00000 0.00004 0.00011 0.00016 0.76771 D26 0.01028 0.00000 -0.00001 0.00001 -0.00000 0.01028 D27 -3.08478 0.00000 -0.00001 0.00000 -0.00001 -3.08479 D28 -0.00915 0.00000 0.00002 -0.00000 0.00001 -0.00914 D29 3.14065 -0.00000 -0.00000 -0.00001 -0.00001 3.14064 D30 1.13035 0.00000 0.00002 -0.00001 0.00001 1.13036 D31 -0.98270 0.00000 0.00003 -0.00001 0.00002 -0.98268 D32 -3.04578 -0.00000 0.00004 -0.00002 0.00002 -3.04576 D33 -3.06054 -0.00000 0.00001 -0.00002 -0.00001 -3.06055 D34 1.10960 -0.00000 0.00002 -0.00002 -0.00001 1.10959 D35 -0.95348 -0.00000 0.00003 -0.00003 -0.00001 -0.95348 D36 -0.97327 -0.00000 0.00001 -0.00002 -0.00001 -0.97329 D37 -3.08632 0.00000 0.00001 -0.00002 -0.00001 -3.08633 D38 1.13379 -0.00000 0.00003 -0.00003 -0.00001 1.13378 D39 -0.03720 -0.00000 0.00002 -0.00002 -0.00001 -0.03720 D40 -3.12839 0.00000 0.00002 -0.00002 0.00000 -3.12838 D41 2.00131 0.00000 0.00001 -0.00003 -0.00001 2.00130 D42 -1.08988 0.00000 0.00002 -0.00002 -0.00000 -1.08988 D43 -2.18443 -0.00000 0.00002 -0.00003 -0.00001 -2.18444 D44 1.00756 -0.00000 0.00003 -0.00003 0.00000 1.00756 D45 0.12762 0.00000 0.00002 0.00005 0.00007 0.12768 D46 -3.01584 0.00000 0.00003 0.00003 0.00006 -3.01578 D47 -1.90316 0.00000 0.00000 0.00006 0.00006 -1.90309 D48 1.23657 -0.00000 0.00002 0.00004 0.00006 1.23663 D49 2.27442 0.00000 0.00000 0.00006 0.00006 2.27448 D50 -0.86904 0.00000 0.00002 0.00004 0.00006 -0.86898 D51 -3.11229 -0.00000 0.00001 0.00000 0.00001 -3.11228 D52 -0.02198 -0.00000 0.00003 0.00001 0.00004 -0.02194 D53 -0.01900 -0.00000 0.00000 -0.00000 0.00000 -0.01900 D54 3.07131 -0.00000 0.00002 0.00001 0.00003 3.07134 D55 0.04770 0.00000 -0.00002 0.00002 -0.00000 0.04769 D56 -3.13270 0.00000 -0.00001 -0.00001 -0.00002 -3.13272 D57 -3.04465 -0.00000 -0.00001 0.00002 0.00001 -3.04465 D58 0.05814 0.00000 -0.00000 -0.00001 -0.00001 0.05813 D59 -3.14078 0.00000 -0.00000 0.00001 0.00000 -3.14078 D60 -0.04530 0.00000 -0.00001 0.00001 -0.00000 -0.04530 D61 0.05024 -0.00000 -0.00002 -0.00000 -0.00002 0.05022 D62 -3.13746 -0.00000 -0.00002 -0.00000 -0.00002 -3.13748 D63 -3.11539 0.00000 0.00000 -0.00001 -0.00000 -3.11539 D64 0.07293 0.00000 0.00001 0.00000 0.00001 0.07294 D65 0.07296 -0.00000 0.00001 -0.00001 0.00000 0.07297 D66 -3.02189 0.00000 0.00001 -0.00000 0.00001 -3.02188 D67 -0.03417 0.00000 -0.00001 0.00000 -0.00001 -0.03418 D68 3.05844 -0.00000 -0.00001 -0.00001 -0.00002 3.05842 D69 3.07087 -0.00000 0.00002 -0.00002 -0.00000 3.07087 D70 -0.03108 -0.00000 0.00000 0.00001 0.00001 -0.03107 D71 0.06466 -0.00000 0.00004 -0.00003 0.00001 0.06467 D72 -3.12989 -0.00000 0.00005 -0.00003 0.00002 -3.12987 D73 -3.07509 -0.00000 0.00002 -0.00001 0.00001 -3.07508 D74 0.01354 -0.00000 0.00003 -0.00001 0.00002 0.01356 D75 0.00378 -0.00000 -0.00002 -0.00000 -0.00002 0.00376 D76 3.13669 -0.00000 0.00000 0.00000 0.00000 3.13669 D77 -3.13163 -0.00000 -0.00005 0.00000 -0.00005 -3.13167 D78 0.00128 0.00000 -0.00003 0.00001 -0.00002 0.00126 D79 -3.09133 -0.00000 -0.00044 0.00003 -0.00041 -3.09174 D80 0.05036 -0.00000 -0.00042 0.00003 -0.00040 0.04997 D81 0.05944 -0.00000 -0.00046 0.00002 -0.00043 0.05901 D82 -3.08205 -0.00000 -0.00044 0.00002 -0.00042 -3.08248 D83 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D84 0.00642 -0.00000 -0.00004 0.00000 -0.00004 0.00639 D85 0.00206 -0.00000 -0.00001 0.00000 -0.00001 0.00205 D86 -3.13527 -0.00000 -0.00005 0.00000 -0.00004 -3.13531 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13958 D88 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D89 -0.00192 0.00000 0.00001 -0.00000 0.00001 -0.00191 D90 3.14083 0.00000 0.00001 -0.00000 0.00001 3.14084 D91 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D92 -3.14088 0.00000 -0.00001 0.00000 -0.00000 -3.14089 D93 3.13675 0.00000 0.00004 -0.00000 0.00003 3.13679 D94 -0.00346 0.00000 0.00003 -0.00000 0.00003 -0.00343 D95 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D96 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13933 0.00000 0.00002 -0.00000 0.00001 3.13934 D98 -0.00190 0.00000 0.00001 0.00000 0.00001 -0.00189 D99 0.00102 -0.00000 -0.00001 0.00000 -0.00000 0.00102 D100 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00017 D103 0.00040 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14070 -0.00000 -0.00001 0.00000 -0.00001 -3.14071 D106 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001252 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-1.370965D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176230 5.334369 7.729530 2 9 0 -0.349970 7.449674 1.366174 3 9 0 2.901918 10.173291 4.808860 4 8 0 2.669724 5.922750 5.014105 5 1 0 1.721530 5.726712 4.969134 6 7 0 5.257076 6.049464 1.668691 7 7 0 4.960074 8.129891 2.528775 8 7 0 4.756562 7.180188 3.486333 9 7 0 1.852959 7.721166 8.754159 10 7 0 -0.050139 9.150975 15.999886 11 6 0 5.256221 7.399071 1.465038 12 6 0 4.935416 5.952275 2.949982 13 6 0 4.376304 7.547623 4.836310 14 6 0 2.857296 7.325621 5.113858 15 6 0 1.976958 8.111238 4.077299 16 6 0 1.169183 7.414666 3.168119 17 6 0 0.428810 8.137579 2.240068 18 6 0 0.422691 9.535689 2.218721 19 6 0 1.248423 10.224650 3.097641 20 6 0 2.010318 9.506448 3.983256 21 6 0 2.501398 7.840635 6.461758 22 6 0 2.169060 7.118065 7.591961 23 6 0 1.760439 5.492976 9.363145 24 6 0 1.630206 6.843287 9.744584 25 6 0 1.271735 7.317596 11.095039 26 6 0 1.090916 6.424465 12.164823 27 6 0 0.751075 6.891184 13.428020 28 6 0 0.586503 8.270069 13.641623 29 6 0 0.766848 9.172481 12.578737 30 6 0 1.106184 8.695589 11.320426 31 6 0 0.235319 8.755911 14.942978 32 1 0 5.485800 7.854462 0.511323 33 1 0 4.822114 5.043815 3.522372 34 1 0 1.136849 6.333155 3.132303 35 1 0 -0.266170 10.037673 1.539914 36 1 0 2.500744 8.917590 6.585920 37 1 0 1.622379 4.614369 9.977310 38 1 0 1.217110 5.357215 12.024245 39 1 0 0.614102 6.195519 14.247905 40 1 0 0.640192 10.236372 12.744331 41 1 0 1.245695 9.386155 10.497639 42 1 0 4.628236 8.596118 4.973574 43 1 0 4.940682 6.937957 5.545126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165787 0.000000 3 F 5.698430 5.463054 0.000000 4 O 2.821926 4.975686 4.261823 0.000000 5 H 2.824973 4.499004 4.603376 0.969291 0.000000 6 N 6.836427 5.787146 5.693275 4.231103 4.847388 7 N 6.527831 5.478221 3.689211 4.036587 4.713681 8 N 5.298102 5.535735 3.761309 2.875783 3.677324 9 N 2.617474 7.714203 4.762207 4.229587 4.280366 10 N 9.376673 14.735327 11.618900 11.768878 11.685114 11 C 7.279643 5.607291 4.941679 4.633073 5.250668 12 C 5.553287 5.717163 5.040587 3.065099 3.802225 13 C 4.255530 5.864222 3.011429 2.363099 3.221984 14 C 3.357183 4.934276 2.864304 1.418866 1.966576 15 C 4.592331 3.633519 2.375456 2.479316 2.558629 16 C 5.113536 2.357129 3.647521 2.808042 2.529414 17 C 6.406688 1.357720 4.105981 4.197909 3.864092 18 C 7.148077 2.382289 3.641692 5.090841 4.874430 19 C 6.799269 3.640512 2.380116 4.919275 4.894667 20 C 5.609665 4.080490 1.386092 3.786866 3.916856 21 C 2.827429 5.852190 2.886827 2.408800 2.702738 22 C 1.789008 6.724277 4.197277 2.885270 3.002560 23 C 1.693144 8.499061 6.629467 4.463816 4.400395 24 C 2.575930 8.630559 6.088312 4.930053 4.905099 25 C 4.009732 9.863984 7.094261 6.393569 6.345072 26 C 4.694469 10.942487 8.452433 7.340104 7.256891 27 C 6.076802 12.124865 9.470389 8.684068 8.593633 28 C 6.789581 12.338424 9.327439 9.180621 9.108733 29 C 6.342891 11.398988 8.119799 8.450169 8.407782 30 C 5.033620 10.137052 6.914388 7.064204 7.037883 31 C 8.216320 13.652049 10.574501 10.608282 10.529123 32 H 8.331064 5.911923 5.524694 5.651268 6.210405 33 H 4.978484 6.098180 5.626165 2.762350 3.488996 34 H 4.817923 2.564460 4.546753 2.461568 2.020786 35 H 8.148480 2.595178 4.554248 6.133683 5.856184 36 H 3.775265 6.125936 2.212616 3.386476 3.660993 37 H 2.424389 9.277973 7.697513 5.238530 5.131175 38 H 4.400569 10.973996 8.837135 7.181363 7.082764 39 H 6.758034 12.978495 10.495348 9.463775 9.356375 40 H 7.178946 11.756214 8.251732 9.082000 9.053177 41 H 4.994526 9.469940 5.977028 6.640194 6.646977 42 H 4.924087 6.253815 2.344095 3.314258 4.084415 43 H 3.871086 6.761398 3.894360 2.543596 3.487380 6 7 8 9 10 6 N 0.000000 7 N 2.270712 0.000000 8 N 2.198380 1.363917 0.000000 9 N 8.036569 6.969693 6.039334 0.000000 10 N 15.593878 14.408875 13.549073 7.626710 0.000000 11 C 1.364886 1.324137 2.093610 8.050914 15.572040 12 C 1.324619 2.218115 1.351826 6.805805 14.331345 13 C 3.613039 2.450417 1.449842 4.663359 12.115674 14 C 4.388245 3.428000 2.505434 3.796964 11.414495 15 C 4.561959 3.361139 2.990366 4.694737 12.138297 16 C 4.563215 3.910392 3.609090 5.636074 13.005989 17 C 5.291394 4.540459 4.604260 6.680942 13.805396 18 C 5.985614 4.760278 5.092903 6.931819 13.794639 19 C 5.961826 4.299765 4.661208 6.215230 13.011801 20 C 5.277251 3.565317 3.633218 5.096421 12.197182 21 C 5.811672 4.647269 3.791451 2.385341 9.960082 22 C 6.764826 5.869361 4.853370 1.346980 8.930329 23 C 8.469992 7.993722 6.808844 2.311764 7.791372 24 C 8.888441 8.050544 7.003806 1.342100 6.875885 25 C 10.312474 9.361867 8.369905 2.445488 5.400570 26 C 11.298951 10.522941 9.451151 3.727569 4.841856 27 C 12.621186 11.749196 10.722154 4.873191 3.516120 28 C 13.042103 11.943332 11.032096 5.078633 2.596673 29 C 12.204281 10.939464 10.127135 4.232417 3.517412 30 C 10.834568 9.615904 8.774663 2.844802 4.841674 31 C 14.448169 13.297656 12.416894 6.479887 1.163880 32 H 2.156347 2.102941 3.136418 9.008865 16.499186 33 H 2.153289 3.245017 2.137683 6.584504 14.010567 34 H 4.381656 4.267266 3.734317 5.834780 13.225874 35 H 6.813856 5.650762 6.097672 7.867798 14.488743 36 H 6.324765 4.809282 4.208885 2.559749 9.756241 37 H 9.181702 8.887056 7.651098 3.346857 7.723311 38 H 11.137236 10.576458 9.420556 4.084854 5.639527 39 H 13.409517 12.647817 11.573287 5.834690 3.499339 40 H 12.708879 11.289651 10.582782 4.870168 3.500469 41 H 10.255486 8.881306 8.145605 2.486097 5.657669 42 H 4.219376 2.510881 2.057476 4.770799 11.990605 43 H 3.989520 3.243371 2.081155 4.521652 11.794395 11 12 13 14 15 11 C 0.000000 12 C 2.097902 0.000000 13 C 3.487377 2.532978 0.000000 14 C 4.367394 3.299549 1.560033 0.000000 15 C 4.252605 3.832028 2.578879 1.570555 0.000000 16 C 4.427709 4.046070 3.617480 2.577510 1.401543 17 C 4.944691 5.058560 4.761432 3.849090 2.402681 18 C 5.338182 5.808639 5.141521 4.381041 2.810537 19 C 5.168340 5.645255 4.469125 3.880460 2.440697 20 C 4.617179 4.717626 3.187881 2.598391 1.398773 21 C 5.722870 4.671500 2.498641 1.486181 2.456401 22 C 6.866492 5.528088 3.556691 2.580260 3.657341 23 C 8.844986 7.170780 5.617522 4.755851 5.902741 24 C 9.055814 7.608214 5.668182 4.814770 5.817736 25 C 10.422077 9.034855 6.990203 6.187777 7.097597 26 C 11.523238 9.995821 8.109399 7.324499 8.308930 27 C 12.793249 11.321640 9.348297 8.587793 9.509327 28 C 13.070354 11.772698 9.613431 8.875318 9.666173 29 C 12.116673 10.975409 8.695603 7.969020 8.652460 30 C 10.771836 9.604849 7.352229 6.592775 7.318648 31 C 14.446638 13.182687 10.988742 10.272881 11.023243 32 H 1.081508 3.141384 4.475561 5.326541 5.009400 33 H 3.157261 1.079707 2.862558 3.405875 4.220420 34 H 4.570030 3.821965 3.856506 2.805618 2.181830 35 H 6.120836 6.762785 6.214430 5.466657 3.896292 36 H 6.010157 5.285902 2.907863 2.197375 2.686584 37 H 9.665306 7.883498 6.528243 5.703426 6.867601 38 H 11.488274 9.824568 8.151368 7.370093 8.444878 39 H 13.652820 12.098594 10.225481 9.473112 10.438802 40 H 12.513211 11.520925 9.150120 8.462395 9.023335 41 H 10.080709 9.075940 6.725440 5.985662 6.586419 42 H 3.759935 3.343529 1.087039 2.184049 2.840368 43 H 4.118169 2.776035 1.092079 2.162585 3.509240 16 17 18 19 20 16 C 0.000000 17 C 1.389976 0.000000 18 C 2.440767 1.398287 0.000000 19 C 2.811984 2.400638 1.388884 0.000000 20 C 2.397396 2.722807 2.373815 1.371354 0.000000 21 C 3.578310 4.712373 5.019720 4.309379 3.026394 22 C 4.545118 5.719321 6.145438 5.540519 4.330395 23 C 6.513127 7.713974 8.317205 7.868128 6.716666 24 C 6.617318 7.709494 8.083670 7.467343 6.358444 25 C 7.928177 8.932715 9.188571 8.509399 7.477569 26 C 9.051370 10.093260 10.442757 9.832599 8.791016 27 C 10.281751 11.261777 11.521702 10.866282 9.880732 28 C 10.524520 11.403415 11.493969 10.744026 9.840729 29 C 9.581833 10.395834 10.372092 9.551448 8.691378 30 C 8.252566 9.122670 9.165913 8.364954 7.437003 31 C 11.887739 12.719422 12.749505 11.978964 11.127868 32 H 5.087747 5.351810 5.601501 5.501109 5.182890 33 H 4.369249 5.524202 6.421166 6.308147 5.294687 34 H 1.082587 2.133858 3.406007 3.893248 3.399538 35 H 3.404622 2.140927 1.089631 2.180703 3.381496 36 H 3.963987 4.877269 4.875733 3.929987 2.713140 37 H 7.376458 8.585017 9.265762 8.885096 7.746716 38 H 9.092104 10.202056 10.688266 10.167456 9.083106 39 H 11.160469 12.165281 12.485777 11.872853 10.875416 40 H 9.997284 10.713970 10.551148 9.665853 8.897554 41 H 7.590420 8.391288 8.321068 7.447352 6.560206 42 H 4.076830 5.031649 5.114550 4.194565 2.943285 43 H 4.483483 5.720096 6.182672 5.515914 4.198049 21 22 23 24 25 21 C 0.000000 22 C 1.381997 0.000000 23 C 3.805072 2.438233 0.000000 24 C 3.539863 2.235990 1.409183 0.000000 25 C 4.822130 3.621680 2.562718 1.475534 0.000000 26 C 6.043174 4.749163 3.027430 2.514717 1.405281 27 C 7.245267 6.010137 4.415541 3.787198 2.428109 28 C 7.443233 6.358461 5.234095 4.279245 2.803897 29 C 6.496146 5.572680 4.986583 3.768681 2.428347 30 C 5.126815 4.185659 3.809951 2.487750 1.406084 31 C 8.826321 7.775561 6.641330 5.712017 4.236690 32 H 6.656915 7.853564 9.889878 10.056897 11.404456 33 H 4.674176 5.282307 6.609859 7.220963 8.667212 34 H 3.901251 4.644361 6.318082 6.650255 8.024493 35 H 6.058956 7.147148 9.271696 9.006494 10.053078 36 H 1.084088 2.088162 4.470907 3.877851 4.939899 37 H 4.851863 3.501035 1.080837 2.241049 2.946134 38 H 6.225595 4.863327 2.719391 2.752438 2.170138 39 H 8.178776 6.897143 5.066412 4.661756 3.410586 40 H 6.976702 6.213549 5.931878 4.635907 3.411490 41 H 4.500417 3.799973 4.087649 2.679760 2.153254 42 H 2.703494 3.884344 6.092789 5.901113 7.097397 43 H 2.757743 3.450197 5.174861 5.348239 6.663845 26 27 28 29 30 26 C 0.000000 27 C 1.388879 0.000000 28 C 2.416946 1.405004 0.000000 29 C 2.797845 2.434307 1.405916 0.000000 30 C 2.423065 2.797130 2.416422 1.387776 0.000000 31 C 3.726370 2.457297 1.432793 2.458798 3.726249 32 H 12.536505 13.790815 14.020721 13.024138 11.692957 33 H 9.514200 10.867750 11.434526 10.747503 9.378339 34 H 9.033098 10.318043 10.700483 9.870856 8.522171 35 H 11.304231 12.339458 12.259806 11.120760 9.967093 36 H 6.271160 7.347244 7.339384 6.243815 4.940610 37 H 2.888618 4.224980 5.278672 5.317494 4.327445 38 H 1.083841 2.130923 3.390914 3.881553 3.413563 39 H 2.149185 1.083938 2.161503 3.416395 3.881060 40 H 3.881960 3.416140 2.162028 1.084125 2.149108 41 H 3.402215 3.880292 3.400709 2.146141 1.083200 42 H 8.303178 9.456047 9.569587 8.548743 7.259289 43 H 7.674943 8.927206 9.289062 8.478542 7.151694 31 32 33 34 35 31 C 0.000000 32 H 15.383525 0.000000 33 H 12.854906 4.172125 0.000000 34 H 12.090267 5.300687 3.923739 0.000000 35 H 13.473549 6.237754 7.399959 4.269381 0.000000 36 H 8.660180 6.851389 5.457126 4.524045 5.862812 37 H 6.613181 10.725163 7.217268 7.074184 10.206296 38 H 4.586290 12.530176 9.239920 8.945699 11.577046 39 H 2.679964 14.668988 11.578897 11.128738 13.305264 40 H 2.681369 13.371608 11.379616 10.386186 11.242772 41 H 4.602077 10.956782 8.961085 7.973759 9.107746 42 H 10.895516 4.604037 3.842191 4.549842 6.150066 43 H 10.666068 5.145513 2.773692 4.544959 7.263695 36 37 38 39 40 36 H 0.000000 37 H 5.548942 0.000000 38 H 6.625660 2.214950 0.000000 39 H 8.347161 4.664187 2.451741 0.000000 40 H 6.567105 6.342556 4.965635 4.311602 0.000000 41 H 4.134761 4.814828 4.308561 4.964228 2.477323 42 H 2.688722 7.065895 8.475743 10.386980 8.887046 43 H 3.309909 6.004536 7.638240 9.747249 9.011232 41 42 43 41 H 0.000000 42 H 6.525414 0.000000 43 H 6.646351 1.781514 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099729 0.0578097 0.0546193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7355082722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000368 -0.000192 0.000099 Rot= 1.000000 0.000003 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3138 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2539 1386. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233855 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001595 0.000000530 -0.000001188 2 9 -0.000000628 0.000002589 0.000000066 3 9 -0.000001763 -0.000001956 -0.000001899 4 8 0.000002376 -0.000001548 0.000000087 5 1 -0.000004960 0.000000541 -0.000000578 6 7 0.000000588 -0.000001170 -0.000003207 7 7 -0.000000112 0.000001515 0.000000262 8 7 0.000002116 -0.000001553 -0.000003419 9 7 -0.000000128 0.000000418 0.000000936 10 7 0.000002189 -0.000001545 -0.000001838 11 6 -0.000001944 -0.000001673 0.000003382 12 6 -0.000004390 0.000000228 0.000000702 13 6 -0.000000566 0.000000547 0.000002355 14 6 -0.000006045 0.000002750 -0.000000834 15 6 0.000003212 -0.000001211 0.000001424 16 6 0.000000075 -0.000000506 0.000001368 17 6 0.000000105 0.000006439 0.000001289 18 6 -0.000000716 -0.000003128 -0.000001039 19 6 -0.000000956 0.000002976 -0.000000629 20 6 0.000006712 0.000002283 0.000004149 21 6 0.000002784 -0.000001585 -0.000001821 22 6 0.000000941 -0.000001422 0.000000828 23 6 -0.000000068 -0.000002760 -0.000002149 24 6 -0.000001070 0.000002347 0.000002612 25 6 0.000001058 0.000000682 -0.000002354 26 6 -0.000000508 0.000000181 0.000000979 27 6 0.000000498 0.000000771 -0.000001679 28 6 0.000001439 -0.000001701 -0.000001759 29 6 0.000001398 -0.000001855 0.000001148 30 6 0.000001182 -0.000000684 -0.000000003 31 6 0.000000613 0.000001375 0.000004695 32 1 -0.000000311 -0.000000909 -0.000000567 33 1 -0.000001817 -0.000001592 -0.000001200 34 1 -0.000001827 0.000000723 -0.000002015 35 1 0.000000762 0.000003546 0.000000509 36 1 -0.000000148 0.000000399 0.000001406 37 1 -0.000001417 -0.000000657 -0.000000127 38 1 -0.000000644 -0.000001454 -0.000000791 39 1 -0.000000104 -0.000001169 0.000000532 40 1 0.000001850 0.000000301 0.000000963 41 1 0.000001343 -0.000000008 0.000000350 42 1 -0.000000451 0.000000345 -0.000000911 43 1 0.000000926 -0.000001400 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000001933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004253 RMS 0.000000934 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= -1.85D-09 DEPred=-1.37D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.91D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00039 0.00312 0.00371 0.00850 0.01061 Eigenvalues --- 0.01175 0.01482 0.01494 0.01627 0.01733 Eigenvalues --- 0.01752 0.01767 0.01948 0.02016 0.02018 Eigenvalues --- 0.02049 0.02083 0.02088 0.02122 0.02127 Eigenvalues --- 0.02129 0.02159 0.02165 0.02168 0.02233 Eigenvalues --- 0.02247 0.02326 0.02360 0.02414 0.02445 Eigenvalues --- 0.02494 0.03533 0.03880 0.04714 0.04945 Eigenvalues --- 0.05508 0.06491 0.06819 0.07019 0.07625 Eigenvalues --- 0.08022 0.08268 0.09436 0.12074 0.12960 Eigenvalues --- 0.15713 0.15778 0.15976 0.15997 0.16001 Eigenvalues --- 0.16006 0.16008 0.16025 0.16114 0.16234 Eigenvalues --- 0.16739 0.18309 0.19986 0.21569 0.22073 Eigenvalues --- 0.22485 0.23012 0.23492 0.23667 0.23884 Eigenvalues --- 0.23987 0.24163 0.24290 0.24894 0.24947 Eigenvalues --- 0.25051 0.25242 0.25336 0.25781 0.26414 Eigenvalues --- 0.26784 0.28141 0.31335 0.33073 0.34236 Eigenvalues --- 0.34427 0.34757 0.35021 0.35172 0.35301 Eigenvalues --- 0.35388 0.35405 0.35531 0.35583 0.35785 Eigenvalues --- 0.35918 0.36121 0.36312 0.37312 0.38721 Eigenvalues --- 0.39031 0.39758 0.40790 0.41375 0.41927 Eigenvalues --- 0.42417 0.43952 0.44730 0.44841 0.45562 Eigenvalues --- 0.45957 0.46104 0.46247 0.46591 0.47977 Eigenvalues --- 0.48721 0.50251 0.50528 0.51016 0.52289 Eigenvalues --- 0.52541 0.53637 0.54681 0.55040 0.58523 Eigenvalues --- 0.60673 0.65274 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.88501842D-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=F Rises=F RFO-DIIS coefs: 1.29810 -0.29810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010137 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 3.38073 -0.00000 0.00001 0.00000 0.00001 3.38074 R2 3.19958 -0.00000 -0.00000 -0.00000 -0.00001 3.19957 R3 2.56572 0.00000 -0.00000 -0.00000 -0.00000 2.56572 R4 2.61933 -0.00000 0.00001 0.00000 0.00001 2.61934 R5 1.83169 0.00000 0.00000 0.00000 0.00000 1.83170 R6 2.68127 0.00000 0.00000 0.00001 0.00001 2.68128 R7 2.57926 -0.00000 0.00000 0.00000 0.00000 2.57926 R8 2.50317 0.00000 -0.00000 0.00000 0.00000 2.50317 R9 2.57743 -0.00000 0.00000 0.00000 0.00000 2.57743 R10 2.50226 -0.00000 -0.00000 -0.00000 -0.00000 2.50225 R11 2.55458 0.00000 0.00000 0.00000 0.00000 2.55458 R12 2.73980 0.00000 0.00000 0.00000 0.00000 2.73981 R13 2.54542 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R32 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.66297 0.00000 0.00000 0.00000 0.00001 2.66297 R34 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R35 2.78835 -0.00000 0.00000 -0.00000 -0.00000 2.78835 R36 2.65560 0.00000 -0.00000 0.00000 -0.00000 2.65560 R37 2.65711 -0.00000 0.00000 -0.00000 -0.00000 2.65711 R38 2.62460 -0.00000 0.00000 0.00000 0.00000 2.62460 R39 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R40 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R41 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R42 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R43 2.70759 0.00000 0.00000 0.00000 0.00000 2.70759 R44 2.62252 0.00000 -0.00000 0.00000 0.00000 2.62252 R45 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R46 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 A1 1.55061 -0.00000 -0.00000 -0.00000 -0.00000 1.55060 A2 1.90980 -0.00000 -0.00000 -0.00001 -0.00001 1.90980 A3 1.78926 -0.00000 0.00000 -0.00000 -0.00000 1.78925 A4 1.78551 -0.00000 0.00000 -0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000650 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-6.693785D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176227 5.334364 7.729548 2 9 0 -0.349873 7.449621 1.366033 3 9 0 2.901842 10.173269 4.808857 4 8 0 2.669656 5.922732 5.014113 5 1 0 1.721459 5.726696 4.969161 6 7 0 5.257030 6.049555 1.668687 7 7 0 4.960236 8.129960 2.528902 8 7 0 4.756524 7.180211 3.486374 9 7 0 1.852909 7.721162 8.754166 10 7 0 -0.050044 9.150983 15.999926 11 6 0 5.256368 7.399177 1.465136 12 6 0 4.935248 5.952313 2.949943 13 6 0 4.376238 7.547611 4.836355 14 6 0 2.857224 7.325609 5.113859 15 6 0 1.976932 8.111206 4.077260 16 6 0 1.169197 7.414628 3.168048 17 6 0 0.428860 8.137534 2.239961 18 6 0 0.422737 9.535642 2.218603 19 6 0 1.248430 10.224612 3.097554 20 6 0 2.010291 9.506416 3.983202 21 6 0 2.501302 7.840629 6.461750 22 6 0 2.169008 7.118063 7.591968 23 6 0 1.760465 5.492973 9.363167 24 6 0 1.630200 6.843285 9.744602 25 6 0 1.271749 7.317596 11.095059 26 6 0 1.090926 6.424465 12.164841 27 6 0 0.751107 6.891186 13.428043 28 6 0 0.586559 8.270072 13.641653 29 6 0 0.766906 9.172484 12.578768 30 6 0 1.106221 8.695591 11.320451 31 6 0 0.235398 8.755917 14.943015 32 1 0 5.486085 7.854606 0.511472 33 1 0 4.821770 5.043826 3.522257 34 1 0 1.136862 6.333116 3.132240 35 1 0 -0.266093 10.037617 1.539758 36 1 0 2.500604 8.917586 6.585898 37 1 0 1.622442 4.614367 9.977342 38 1 0 1.217097 5.357212 12.024258 39 1 0 0.614130 6.195520 14.247928 40 1 0 0.640268 10.236377 12.744367 41 1 0 1.245734 9.386157 10.497664 42 1 0 4.628161 8.596108 4.973630 43 1 0 4.940607 6.937943 5.545178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165879 0.000000 3 F 5.698417 5.463053 0.000000 4 O 2.821921 4.975685 4.261820 0.000000 5 H 2.824974 4.499047 4.603370 0.969293 0.000000 6 N 6.836438 5.786981 5.693207 4.231130 4.847435 7 N 6.527846 5.478356 3.689213 4.036692 4.713832 8 N 5.298077 5.535678 3.761277 2.875806 3.677361 9 N 2.617476 7.714305 4.762201 4.229589 4.280355 10 N 9.376674 14.735514 11.618896 11.768877 11.685108 11 C 7.279669 5.607345 4.941644 4.633164 5.250806 12 C 5.553259 5.716924 5.040514 3.065058 3.802181 13 C 4.255476 5.864202 3.011425 2.363102 3.221990 14 C 3.357178 4.934273 2.864295 1.418871 1.966576 15 C 4.592361 3.633521 2.375457 2.479310 2.558640 16 C 5.113599 2.357129 3.647522 2.808040 2.529450 17 C 6.406764 1.357719 4.105982 4.197909 3.864128 18 C 7.148145 2.382285 3.641695 5.090839 4.874455 19 C 6.799317 3.640510 2.380119 4.919274 4.894683 20 C 5.609694 4.080485 1.386096 3.786863 3.916864 21 C 2.827429 5.852215 2.886815 2.408802 2.702719 22 C 1.789012 6.724356 4.197265 2.885273 3.002552 23 C 1.693141 8.499186 6.629454 4.463809 4.400391 24 C 2.575933 8.630687 6.088304 4.930051 4.905093 25 C 4.009732 9.864129 7.094252 6.393566 6.345063 26 C 4.694467 10.942628 8.452423 7.340098 7.256877 27 C 6.076801 12.125020 9.470381 8.684064 8.593621 28 C 6.789582 12.338594 9.327432 9.180618 9.108726 29 C 6.342892 11.399161 8.119793 8.450168 8.407779 30 C 5.033621 10.137213 6.914379 7.064204 7.037879 31 C 8.216322 13.652231 10.574496 10.608282 10.529118 32 H 8.331110 5.912081 5.524674 5.651388 6.210587 33 H 4.978414 6.097791 5.626069 2.762192 3.488807 34 H 4.817990 2.564460 4.546755 2.461568 2.020835 35 H 8.148560 2.595173 4.554253 6.133682 5.856211 36 H 3.775267 6.125940 2.212602 3.386479 3.660968 37 H 2.424387 9.278111 7.697500 5.238523 5.131175 38 H 4.400566 10.974121 8.837125 7.181356 7.082746 39 H 6.758033 12.978648 10.495340 9.463769 9.356361 40 H 7.178949 11.756397 8.251728 9.082003 9.053178 41 H 4.994528 9.470102 5.977020 6.640196 6.646978 42 H 4.924027 6.253800 2.344092 3.314259 4.084416 43 H 3.871013 6.761380 3.894364 2.543600 3.487381 6 7 8 9 10 6 N 0.000000 7 N 2.270714 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036561 6.969684 6.039308 0.000000 10 N 15.593855 14.408812 13.549023 7.626707 0.000000 11 C 1.364887 1.324136 2.093607 8.050911 15.571993 12 C 1.324619 2.218118 1.351826 6.805780 14.331318 13 C 3.613044 2.450412 1.449845 4.663320 12.115614 14 C 4.388234 3.428067 2.505433 3.796965 11.414493 15 C 4.561872 3.361230 2.990323 4.694780 12.138358 16 C 4.563101 3.910522 3.609044 5.636146 13.006098 17 C 5.291242 4.540585 4.604204 6.681029 13.805545 18 C 5.985449 4.760370 5.092839 6.931905 13.794794 19 C 5.961681 4.299818 4.661146 6.215297 13.011915 20 C 5.277139 3.565361 3.633163 5.096469 12.197253 21 C 5.811664 4.647296 3.791444 2.385342 9.960080 22 C 6.764824 5.869371 4.853350 1.346979 8.930326 23 C 8.469992 7.993710 6.808806 2.311764 7.791376 24 C 8.888436 8.050527 7.003773 1.342099 6.875884 25 C 10.312462 9.361832 8.369864 2.445484 5.400571 26 C 11.298948 10.522908 9.451114 3.727566 4.841858 27 C 12.621178 11.749153 10.722113 4.873188 3.516121 28 C 13.042083 11.943279 11.032050 5.078630 2.596674 29 C 12.204252 10.939409 10.127084 4.232413 3.517413 30 C 10.834540 9.615856 8.774614 2.844798 4.841675 31 C 14.448147 13.297598 12.416846 6.479885 1.163879 32 H 2.156345 2.102941 3.136416 9.008872 16.499137 33 H 2.153291 3.245019 2.137682 6.584461 14.010551 34 H 4.381572 4.267417 3.734292 5.834848 13.225977 35 H 6.813674 5.650848 6.097604 7.867898 14.488936 36 H 6.324749 4.809299 4.208884 2.559751 9.756239 37 H 9.181707 8.887042 7.651059 3.346857 7.723316 38 H 11.137245 10.576435 9.420527 4.084852 5.639528 39 H 13.409516 12.647776 11.573249 5.834687 3.499340 40 H 12.708841 11.289589 10.582729 4.870165 3.500468 41 H 10.255449 8.881256 8.145553 2.486092 5.657671 42 H 4.219367 2.510829 2.057467 4.770745 11.990525 43 H 3.989553 3.243333 2.081167 4.521606 11.794317 11 12 13 14 15 11 C 0.000000 12 C 2.097901 0.000000 13 C 3.487374 2.532986 0.000000 14 C 4.367435 3.299494 1.560031 0.000000 15 C 4.252633 3.831880 2.578863 1.570545 0.000000 16 C 4.427767 4.045872 3.617464 2.577506 1.401543 17 C 4.944731 5.058340 4.761414 3.849086 2.402684 18 C 5.338182 5.808430 5.141504 4.381036 2.810542 19 C 5.168311 5.645083 4.469110 3.880454 2.440702 20 C 4.617156 4.717484 3.187867 2.598384 1.398775 21 C 5.722886 4.671469 2.498631 1.486182 2.456414 22 C 6.866504 5.528060 3.556652 2.580259 3.657375 23 C 8.844990 7.170752 5.617458 4.755844 5.902780 24 C 9.055808 7.608190 5.668129 4.814769 5.817783 25 C 10.422056 9.034829 6.990145 6.187774 7.097647 26 C 11.523223 9.995803 8.109343 7.324494 8.308975 27 C 12.793224 11.321621 9.348240 8.587789 9.509376 28 C 13.070316 11.772671 9.613371 8.875314 9.666229 29 C 12.116629 10.975374 8.695541 7.969017 8.652520 30 C 10.771798 9.604812 7.352167 6.592772 7.318706 31 C 14.446595 13.182661 10.988682 10.272880 11.023303 32 H 1.081508 3.141382 4.475558 5.326604 5.009476 33 H 3.157262 1.079707 2.862567 3.405756 4.220184 34 H 4.570126 3.821777 3.856496 2.805620 2.181831 35 H 6.120826 6.762565 6.214412 5.466653 3.896298 36 H 6.010159 5.285878 2.907875 2.197377 2.686586 37 H 9.665311 7.883471 6.528175 5.703419 6.867642 38 H 11.488271 9.824560 8.151317 7.370089 8.444915 39 H 13.652799 12.098581 10.225424 9.473108 10.438848 40 H 12.513158 11.520885 9.150059 8.462394 9.023400 41 H 10.080666 9.075896 6.725379 5.985659 6.586481 42 H 3.759896 3.343540 1.087039 2.184044 2.840356 43 H 4.118153 2.776101 1.092080 2.162593 3.509231 16 17 18 19 20 16 C 0.000000 17 C 1.389977 0.000000 18 C 2.440768 1.398284 0.000000 19 C 2.811985 2.400637 1.388886 0.000000 20 C 2.397393 2.722802 2.373813 1.371353 0.000000 21 C 3.578332 4.712396 5.019740 4.309395 3.026407 22 C 4.545178 5.719389 6.145502 5.540566 4.330429 23 C 6.513207 7.714075 8.317300 7.868196 6.716708 24 C 6.617403 7.709600 8.083774 7.467420 6.358495 25 C 7.928268 8.932834 9.188689 8.509487 7.477625 26 C 9.051455 10.093373 10.442870 9.832682 8.791068 27 C 10.281843 11.261901 11.521828 10.866374 9.880790 28 C 10.524622 11.403553 11.494111 10.744131 9.840795 29 C 9.581939 10.395976 10.372239 9.551558 8.691448 30 C 8.252667 9.122804 9.166050 8.365057 7.437069 31 C 11.887846 12.719568 12.749656 11.979076 11.127937 32 H 5.087877 5.351939 5.601578 5.501133 5.182908 33 H 4.368919 5.523855 6.420858 6.307906 5.294488 34 H 1.082588 2.133859 3.406007 3.893250 3.399537 35 H 3.404623 2.140925 1.089632 2.180705 3.381496 36 H 3.963991 4.877271 4.875734 3.929988 2.713145 37 H 7.376543 8.585127 9.265866 8.885169 7.746760 38 H 9.092178 10.202155 10.688365 10.167527 9.083151 39 H 11.160558 12.165402 12.485899 11.872942 10.875472 40 H 9.997396 10.714121 10.551305 9.665972 8.897630 41 H 7.590524 8.391424 8.321209 7.447459 6.560276 42 H 4.076819 5.031636 5.114537 4.194552 2.943273 43 H 4.483471 5.720082 6.182660 5.515907 4.198045 21 22 23 24 25 21 C 0.000000 22 C 1.381996 0.000000 23 C 3.805069 2.438232 0.000000 24 C 3.539862 2.235990 1.409185 0.000000 25 C 4.822127 3.621676 2.562721 1.475531 0.000000 26 C 6.043172 4.749159 3.027430 2.514714 1.405281 27 C 7.245265 6.010133 4.415543 3.787195 2.428109 28 C 7.443230 6.358457 5.234098 4.279243 2.803898 29 C 6.496142 5.572675 4.986587 3.768679 2.428347 30 C 5.126810 4.185654 3.809955 2.487748 1.406084 31 C 8.826320 7.775558 6.641335 5.712017 4.236692 32 H 6.656946 7.853592 9.889897 10.056903 11.404442 33 H 4.674110 5.282249 6.609808 7.220924 8.667180 34 H 3.901273 4.644420 6.318162 6.650337 8.024580 35 H 6.058980 7.147221 9.271810 9.006617 10.053221 36 H 1.084089 2.088160 4.470906 3.877852 4.939897 37 H 4.851861 3.501035 1.080838 2.241050 2.946137 38 H 6.225595 4.863325 2.719390 2.752435 2.170139 39 H 8.178775 6.897140 5.066413 4.661753 3.410586 40 H 6.976699 6.213545 5.931883 4.635907 3.411491 41 H 4.500412 3.799968 4.087654 2.679760 2.153254 42 H 2.703476 3.884294 6.092714 5.901044 7.097322 43 H 2.757746 3.450153 5.174774 5.348169 6.663770 26 27 28 29 30 26 C 0.000000 27 C 1.388879 0.000000 28 C 2.416946 1.405003 0.000000 29 C 2.797845 2.434305 1.405916 0.000000 30 C 2.423065 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457298 1.432795 2.458800 3.726251 32 H 12.536496 13.790794 14.020686 13.024096 11.692924 33 H 9.514180 10.867734 11.434503 10.747471 9.378300 34 H 9.033180 10.318131 10.700580 9.870956 8.522267 35 H 11.304369 12.339614 12.259980 11.120939 9.967258 36 H 6.271160 7.347244 7.339382 6.243810 4.940605 37 H 2.888619 4.224982 5.278675 5.317499 4.327449 38 H 1.083841 2.130924 3.390915 3.881553 3.413563 39 H 2.149186 1.083939 2.161503 3.416394 3.881060 40 H 3.881960 3.416138 2.162027 1.084125 2.149109 41 H 3.402215 3.880291 3.400710 2.146142 1.083201 42 H 8.303107 9.455973 9.569508 8.548662 7.259207 43 H 7.674871 8.927131 9.288984 8.478463 7.151617 31 32 33 34 35 31 C 0.000000 32 H 15.383481 0.000000 33 H 12.854888 4.172124 0.000000 34 H 12.090368 5.300858 3.923382 0.000000 35 H 13.473736 6.237825 7.399636 4.269381 0.000000 36 H 8.660179 6.851399 5.457080 4.524050 5.862816 37 H 6.613186 10.725184 7.217220 7.074271 10.206422 38 H 4.586292 12.530182 9.239908 8.945770 11.577167 39 H 2.679965 14.668971 11.578888 11.128823 13.305416 40 H 2.681368 13.371555 11.379580 10.386291 11.242965 41 H 4.602079 10.956744 8.961036 7.973856 9.107914 42 H 10.895437 4.603988 3.842222 4.549837 6.150053 43 H 10.665991 5.145484 2.773808 4.544949 7.263684 36 37 38 39 40 36 H 0.000000 37 H 5.548942 0.000000 38 H 6.625663 2.214946 0.000000 39 H 8.347163 4.664187 2.451742 0.000000 40 H 6.567100 6.342562 4.965636 4.311601 0.000000 41 H 4.134751 4.814834 4.308562 4.964228 2.477325 42 H 2.688728 7.065815 8.475680 10.386908 8.886964 43 H 3.309940 6.004441 7.638175 9.747177 9.011155 41 42 43 41 H 0.000000 42 H 6.525331 0.000000 43 H 6.646274 1.781516 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099773 0.0578092 0.0546191 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7354826324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000064 -0.000036 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2627 2519. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3029 2942. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233855 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001130 0.000001759 -0.000001544 2 9 -0.000001508 0.000001828 -0.000000303 3 9 -0.000002409 -0.000002214 -0.000003377 4 8 0.000000874 0.000000004 0.000000714 5 1 -0.000003347 0.000000427 -0.000001015 6 7 -0.000001347 -0.000000132 -0.000003106 7 7 0.000000313 0.000000188 0.000000884 8 7 0.000000822 -0.000001413 -0.000002271 9 7 -0.000000024 0.000000923 0.000001382 10 7 0.000001983 -0.000001149 -0.000000849 11 6 -0.000000737 -0.000002327 0.000000783 12 6 -0.000002351 0.000000445 0.000002013 13 6 0.000000303 0.000000942 0.000001002 14 6 -0.000004716 -0.000000331 0.000000377 15 6 0.000000583 0.000001694 -0.000001457 16 6 0.000000075 -0.000000890 0.000001640 17 6 0.000001302 0.000005628 0.000002042 18 6 -0.000000432 -0.000001481 -0.000001367 19 6 -0.000001114 0.000002563 -0.000001100 20 6 0.000007091 0.000001976 0.000007178 21 6 0.000002271 -0.000000415 -0.000000935 22 6 0.000000596 -0.000003323 -0.000000990 23 6 -0.000000727 -0.000002453 -0.000000373 24 6 -0.000000598 0.000001523 0.000000910 25 6 0.000000728 0.000000331 -0.000001568 26 6 -0.000000606 -0.000000151 0.000001711 27 6 0.000000531 -0.000000360 -0.000001455 28 6 0.000001245 -0.000000877 -0.000001039 29 6 0.000001420 -0.000001462 0.000000973 30 6 0.000001023 -0.000000008 0.000000436 31 6 0.000001028 0.000000517 0.000002640 32 1 -0.000000431 -0.000000653 -0.000000478 33 1 -0.000001408 -0.000001252 -0.000001388 34 1 -0.000001545 0.000001171 -0.000001864 35 1 0.000001145 0.000003393 0.000000910 36 1 0.000000230 -0.000000116 0.000001227 37 1 -0.000001345 -0.000000481 -0.000000223 38 1 -0.000000689 -0.000000981 -0.000000665 39 1 -0.000000065 -0.000000949 0.000000219 40 1 0.000001939 0.000000033 0.000000766 41 1 0.000001316 -0.000000145 0.000000538 42 1 -0.000000257 -0.000000375 -0.000000508 43 1 -0.000000033 -0.000001407 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007178 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005673 RMS 0.000000743 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= -9.32D-10 DEPred=-6.69D-10 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.54D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00035 0.00277 0.00374 0.00795 0.01016 Eigenvalues --- 0.01175 0.01484 0.01500 0.01623 0.01733 Eigenvalues --- 0.01752 0.01765 0.01949 0.02016 0.02018 Eigenvalues --- 0.02057 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02133 0.02159 0.02161 0.02165 0.02236 Eigenvalues --- 0.02255 0.02321 0.02361 0.02414 0.02456 Eigenvalues --- 0.02500 0.03800 0.03878 0.04751 0.04961 Eigenvalues --- 0.05498 0.06490 0.06808 0.07025 0.07543 Eigenvalues --- 0.07969 0.08268 0.09439 0.12277 0.13043 Eigenvalues --- 0.15725 0.15779 0.15980 0.16000 0.16002 Eigenvalues --- 0.16007 0.16014 0.16025 0.16087 0.16212 Eigenvalues --- 0.16619 0.17925 0.19745 0.21978 0.22160 Eigenvalues --- 0.22497 0.22990 0.23448 0.23705 0.23899 Eigenvalues --- 0.23992 0.24172 0.24470 0.24886 0.24950 Eigenvalues --- 0.25039 0.25237 0.25461 0.25782 0.26175 Eigenvalues --- 0.26756 0.28324 0.31298 0.33119 0.34037 Eigenvalues --- 0.34413 0.34776 0.35022 0.35163 0.35311 Eigenvalues --- 0.35388 0.35407 0.35513 0.35578 0.35754 Eigenvalues --- 0.35909 0.36032 0.36283 0.37478 0.38684 Eigenvalues --- 0.39102 0.39831 0.40779 0.41394 0.41940 Eigenvalues --- 0.42376 0.43890 0.44628 0.44851 0.45271 Eigenvalues --- 0.45695 0.46100 0.46143 0.46675 0.47860 Eigenvalues --- 0.48802 0.50422 0.50496 0.51024 0.51584 Eigenvalues --- 0.52770 0.53779 0.54570 0.55388 0.56408 Eigenvalues --- 0.58998 0.65103 1.26016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.37290695D-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= 3.50125820D-04 Quartic linear search produced a step of 0.29575. Iteration 1 RMS(Cart)= 0.00011913 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 3.38074 -0.00000 0.00000 -0.00000 -0.00000 3.38074 R2 3.19957 0.00000 -0.00000 0.00000 -0.00000 3.19957 R3 2.56572 0.00000 -0.00000 0.00000 0.00000 2.56572 R4 2.61934 -0.00001 0.00000 -0.00001 -0.00000 2.61934 R5 1.83170 0.00000 0.00000 0.00000 0.00000 1.83170 R6 2.68128 0.00000 0.00000 0.00000 0.00001 2.68128 R7 2.57926 -0.00000 0.00000 -0.00000 -0.00000 2.57926 R8 2.50317 0.00000 0.00000 0.00000 0.00000 2.50317 R9 2.57743 -0.00000 0.00000 0.00000 0.00000 2.57743 R10 2.50225 0.00000 -0.00000 0.00000 -0.00000 2.50225 R11 2.55458 -0.00000 0.00000 -0.00000 -0.00000 2.55458 R12 2.73981 0.00000 0.00000 0.00000 0.00000 2.73981 R13 2.54542 0.00000 -0.00000 0.00000 -0.00000 2.54542 R14 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R15 2.19941 -0.00000 -0.00000 -0.00000 -0.00000 2.19941 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94803 0.00000 -0.00000 0.00000 0.00000 2.94803 R19 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R20 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R21 2.96790 -0.00000 -0.00001 -0.00001 -0.00001 2.96789 R22 2.80848 -0.00000 0.00000 -0.00000 -0.00000 2.80848 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R25 2.62668 0.00000 0.00000 0.00000 0.00000 2.62668 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64237 -0.00000 -0.00000 -0.00000 -0.00001 2.64237 R28 2.62461 0.00000 0.00000 0.00000 0.00000 2.62462 R29 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R30 2.59148 0.00000 -0.00000 0.00000 0.00000 2.59149 R31 2.61159 -0.00000 -0.00000 -0.00000 -0.00000 2.61159 R32 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.66297 0.00000 0.00000 0.00001 0.00001 2.66298 R34 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R35 2.78835 -0.00000 -0.00000 -0.00000 -0.00000 2.78835 R36 2.65560 0.00000 -0.00000 0.00000 0.00000 2.65560 R37 2.65711 0.00000 -0.00000 0.00000 0.00000 2.65711 R38 2.62460 -0.00000 0.00000 -0.00000 -0.00000 2.62460 R39 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R40 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R41 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R42 2.65680 -0.00000 -0.00000 -0.00000 -0.00000 2.65679 R43 2.70759 0.00000 0.00000 0.00000 0.00000 2.70759 R44 2.62252 -0.00000 0.00000 0.00000 0.00000 2.62252 R45 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R46 2.04695 -0.00000 0.00000 -0.00000 0.00000 2.04695 A1 1.55060 0.00000 -0.00000 0.00000 0.00000 1.55060 A2 1.90980 -0.00000 -0.00000 -0.00000 -0.00001 1.90979 A3 1.78925 -0.00000 -0.00000 -0.00000 -0.00000 1.78925 A4 1.78550 -0.00000 -0.00000 -0.00000 -0.00000 1.78550 A5 1.91154 0.00000 0.00000 -0.00000 0.00000 1.91154 A6 2.11340 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A7 2.25795 -0.00000 0.00000 0.00000 0.00000 2.25796 A8 1.96363 -0.00000 0.00000 0.00000 0.00000 1.96363 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.15053 -0.00000 -0.00000 -0.00000 -0.00000 2.15052 A11 2.12175 -0.00000 0.00000 0.00000 0.00000 2.12175 A12 1.92758 -0.00000 -0.00000 0.00000 0.00000 1.92758 A13 2.21431 -0.00000 0.00000 -0.00000 -0.00000 2.21431 A14 2.14129 0.00000 -0.00000 0.00000 0.00000 2.14129 A15 1.96597 0.00000 -0.00000 0.00000 -0.00000 1.96597 A16 1.87677 0.00000 -0.00000 -0.00000 -0.00001 1.87676 A17 1.90428 -0.00000 0.00000 -0.00000 0.00000 1.90428 A18 1.91820 -0.00000 -0.00000 0.00000 -0.00000 1.91820 A19 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83063 0.00000 0.00000 0.00000 0.00000 1.83063 A22 1.95419 -0.00000 -0.00000 -0.00000 -0.00000 1.95419 A23 1.95490 -0.00000 -0.00000 -0.00000 -0.00000 1.95490 A24 1.93604 -0.00000 -0.00000 -0.00000 -0.00001 1.93603 A25 1.92326 -0.00000 -0.00000 -0.00001 -0.00001 1.92324 A26 1.86610 0.00000 0.00001 0.00001 0.00002 1.86612 A27 2.09739 -0.00000 0.00000 0.00000 0.00000 2.09740 A28 2.12933 0.00000 -0.00000 -0.00000 -0.00000 2.12933 A29 2.05541 0.00000 -0.00000 -0.00000 -0.00000 2.05540 A30 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A31 2.13552 0.00000 -0.00000 0.00001 0.00001 2.13553 A32 2.07325 -0.00000 -0.00000 -0.00001 -0.00001 2.07324 A33 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A34 2.08778 -0.00000 -0.00000 -0.00000 -0.00000 2.08778 A35 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A36 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A37 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 A38 2.14309 -0.00000 0.00000 -0.00000 -0.00000 2.14309 A39 2.07053 0.00000 -0.00000 0.00000 -0.00000 2.07053 A40 2.04335 0.00000 -0.00000 0.00000 -0.00000 2.04335 A41 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A42 2.15622 -0.00000 0.00000 -0.00000 0.00000 2.15623 A43 2.23714 -0.00000 0.00000 0.00000 0.00000 2.23714 A44 2.03563 0.00000 0.00000 0.00000 0.00000 2.03564 A45 2.01041 -0.00000 -0.00000 -0.00001 -0.00001 2.01041 A46 1.96168 0.00000 -0.00000 0.00000 0.00000 1.96168 A47 2.19347 0.00000 -0.00000 0.00000 0.00000 2.19348 A48 2.12699 -0.00000 0.00000 -0.00000 -0.00000 2.12699 A49 1.95371 -0.00000 0.00000 -0.00000 0.00000 1.95371 A50 2.09841 0.00000 -0.00000 -0.00000 -0.00000 2.09841 A51 2.23105 0.00000 -0.00000 0.00000 0.00000 2.23105 A52 1.99510 -0.00000 -0.00000 -0.00000 -0.00000 1.99510 A53 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A54 2.18733 0.00000 0.00000 0.00001 0.00001 2.18734 A55 2.12197 -0.00000 -0.00000 0.00000 0.00000 2.12197 A56 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A57 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A58 2.10631 0.00000 -0.00000 0.00000 0.00000 2.10631 A59 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06843 A61 2.09062 0.00000 0.00000 0.00000 0.00000 2.09062 A62 2.09809 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A63 2.09447 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0.00003 1.28474 D8 0.00204 -0.00000 0.00000 -0.00001 -0.00001 0.00203 D9 3.13616 -0.00000 0.00000 -0.00001 -0.00001 3.13615 D10 -0.00400 0.00000 -0.00000 0.00002 0.00002 -0.00399 D11 3.13787 0.00000 -0.00000 -0.00000 -0.00001 3.13787 D12 -0.00319 0.00000 -0.00000 0.00002 0.00002 -0.00318 D13 -3.12101 0.00000 -0.00001 0.00002 0.00001 -3.12100 D14 0.00070 0.00000 0.00000 -0.00001 -0.00000 0.00069 D15 -3.13356 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D16 0.00477 -0.00000 0.00000 -0.00003 -0.00002 0.00475 D17 -3.13709 -0.00000 0.00000 -0.00000 -0.00000 -3.13709 D18 3.12003 -0.00000 0.00001 -0.00002 -0.00001 3.12001 D19 -0.02183 -0.00000 0.00001 -0.00000 0.00001 -0.02183 D20 1.78838 0.00000 0.00005 0.00005 0.00010 1.78847 D21 -0.32765 0.00000 0.00005 0.00005 0.00010 -0.32755 D22 -2.40271 0.00000 0.00005 0.00005 0.00010 -2.40260 D23 -1.32423 0.00000 0.00004 0.00005 0.00009 -1.32414 D24 2.84293 0.00000 0.00005 0.00005 0.00010 2.84302 D25 0.76787 0.00000 0.00005 0.00005 0.00010 0.76797 D26 0.01029 -0.00000 0.00000 -0.00000 0.00000 0.01029 D27 -3.08479 -0.00000 -0.00000 -0.00002 -0.00002 -3.08481 D28 -0.00914 0.00000 -0.00000 0.00001 0.00001 -0.00913 D29 3.14064 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D30 1.13040 -0.00000 0.00001 -0.00006 -0.00005 1.13035 D31 -0.98264 0.00000 0.00001 -0.00006 -0.00004 -0.98268 D32 -3.04573 -0.00000 0.00001 -0.00006 -0.00005 -3.04578 D33 -3.06054 -0.00000 0.00000 -0.00006 -0.00006 -3.06059 D34 1.10961 0.00000 0.00001 -0.00006 -0.00005 1.10956 D35 -0.95348 -0.00000 0.00000 -0.00007 -0.00006 -0.95355 D36 -0.97327 0.00000 0.00001 -0.00006 -0.00005 -0.97332 D37 -3.08631 0.00000 0.00001 -0.00005 -0.00005 -3.08635 D38 1.13379 -0.00000 0.00000 -0.00006 -0.00006 1.13373 D39 -0.03721 -0.00000 -0.00000 -0.00001 -0.00001 -0.03722 D40 -3.12839 -0.00000 -0.00000 -0.00001 -0.00001 -3.12840 D41 2.00129 0.00000 -0.00000 -0.00001 -0.00001 2.00127 D42 -1.08989 0.00000 -0.00000 -0.00001 -0.00002 -1.08991 D43 -2.18446 -0.00000 -0.00000 -0.00001 -0.00002 -2.18448 D44 1.00755 -0.00000 -0.00000 -0.00002 -0.00002 1.00753 D45 0.12774 -0.00000 0.00002 0.00000 0.00002 0.12776 D46 -3.01574 -0.00000 0.00001 0.00000 0.00001 -3.01572 D47 -1.90303 -0.00000 0.00002 0.00000 0.00002 -1.90300 D48 1.23668 -0.00000 0.00001 0.00001 0.00002 1.23670 D49 2.27455 0.00000 0.00002 0.00001 0.00003 2.27458 D50 -0.86893 0.00000 0.00001 0.00001 0.00002 -0.86891 D51 -3.11228 -0.00000 -0.00000 -0.00001 -0.00001 -3.11229 D52 -0.02193 -0.00000 0.00000 -0.00001 -0.00001 -0.02194 D53 -0.01900 -0.00000 -0.00000 -0.00000 -0.00000 -0.01901 D54 3.07134 -0.00000 0.00000 -0.00000 -0.00000 3.07134 D55 0.04767 0.00000 -0.00001 0.00002 0.00001 0.04768 D56 -3.13271 0.00000 0.00000 0.00001 0.00001 -3.13271 D57 -3.04466 0.00000 -0.00000 0.00001 0.00001 -3.04466 D58 0.05814 -0.00000 0.00000 0.00000 0.00000 0.05814 D59 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D60 -0.04529 0.00000 0.00000 0.00000 0.00000 -0.04529 D61 0.05020 0.00000 -0.00000 0.00001 0.00000 0.05020 D62 -3.13749 0.00000 -0.00000 0.00001 0.00000 -3.13749 D63 -3.11539 -0.00000 0.00000 -0.00001 -0.00000 -3.11539 D64 0.07294 -0.00000 -0.00000 -0.00000 -0.00000 0.07294 D65 0.07297 -0.00000 -0.00000 -0.00001 -0.00001 0.07296 D66 -3.02189 -0.00000 -0.00000 -0.00000 -0.00000 -3.02189 D67 -0.03417 0.00000 0.00000 0.00000 0.00001 -0.03417 D68 3.05843 0.00000 0.00000 -0.00000 0.00000 3.05844 D69 3.07088 -0.00000 0.00001 -0.00001 -0.00001 3.07088 D70 -0.03108 -0.00000 -0.00000 -0.00000 -0.00000 -0.03109 D71 0.06463 -0.00000 -0.00001 -0.00001 -0.00002 0.06461 D72 -3.12990 -0.00000 -0.00001 0.00001 -0.00000 -3.12991 D73 -3.07510 -0.00000 -0.00001 -0.00001 -0.00002 -3.07511 D74 0.01355 -0.00000 -0.00000 0.00001 0.00000 0.01356 D75 0.00376 -0.00000 0.00000 -0.00001 -0.00001 0.00375 D76 3.13669 0.00000 0.00000 -0.00000 -0.00000 3.13669 D77 -3.13167 -0.00000 0.00000 -0.00002 -0.00002 -3.13169 D78 0.00126 -0.00000 0.00000 -0.00001 -0.00001 0.00125 D79 -3.09178 -0.00000 -0.00001 -0.00018 -0.00019 -3.09197 D80 0.04992 -0.00000 -0.00001 -0.00017 -0.00019 0.04973 D81 0.05896 -0.00000 -0.00001 -0.00019 -0.00021 0.05875 D82 -3.08253 -0.00000 -0.00001 -0.00019 -0.00020 -3.08273 D83 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D84 0.00638 -0.00000 -0.00000 -0.00001 -0.00002 0.00637 D85 0.00205 -0.00000 -0.00000 -0.00001 -0.00001 0.00204 D86 -3.13532 -0.00000 -0.00000 -0.00002 -0.00002 -3.13534 D87 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D88 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D89 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00190 D90 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13679 0.00000 0.00000 0.00002 0.00002 3.13681 D94 -0.00343 0.00000 0.00000 0.00001 0.00001 -0.00342 D95 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 D96 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D97 3.13935 -0.00000 0.00000 0.00001 0.00001 3.13935 D98 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D100 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D102 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000666 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-4.618764D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176293 5.334375 7.729551 2 9 0 -0.349841 7.449539 1.365969 3 9 0 2.901707 10.173303 4.808853 4 8 0 2.669670 5.922758 5.014108 5 1 0 1.721477 5.726697 4.969138 6 7 0 5.257037 6.049533 1.668750 7 7 0 4.960321 8.129970 2.528919 8 7 0 4.756525 7.180248 3.486400 9 7 0 1.852902 7.721163 8.754168 10 7 0 -0.050023 9.150966 15.999936 11 6 0 5.256449 7.399153 1.465176 12 6 0 4.935220 5.952332 2.950001 13 6 0 4.376202 7.547698 4.836360 14 6 0 2.857192 7.325645 5.113851 15 6 0 1.976893 8.111204 4.077239 16 6 0 1.169202 7.414598 3.168007 17 6 0 0.428850 8.137481 2.239913 18 6 0 0.422669 9.535585 2.218559 19 6 0 1.248317 10.224587 3.097528 20 6 0 2.010195 9.506417 3.983186 21 6 0 2.501259 7.840651 6.461744 22 6 0 2.169015 7.118074 7.591969 23 6 0 1.760547 5.492972 9.363175 24 6 0 1.630228 6.843282 9.744608 25 6 0 1.271773 7.317590 11.095063 26 6 0 1.090761 6.424441 12.164799 27 6 0 0.750941 6.891159 13.428003 28 6 0 0.586581 8.270059 13.641661 29 6 0 0.767114 9.172488 12.578822 30 6 0 1.106427 8.695599 11.320503 31 6 0 0.235420 8.755902 14.943025 32 1 0 5.486217 7.854550 0.511509 33 1 0 4.821677 5.043861 3.522327 34 1 0 1.136908 6.333084 3.132185 35 1 0 -0.266169 10.037538 1.539704 36 1 0 2.500512 8.917608 6.585895 37 1 0 1.622577 4.614359 9.977353 38 1 0 1.216768 5.357174 12.024176 39 1 0 0.613816 6.195478 14.247850 40 1 0 0.640620 10.236392 12.744460 41 1 0 1.246082 9.386180 10.497753 42 1 0 4.628076 8.596214 4.973579 43 1 0 4.940591 6.938092 5.545223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165922 0.000000 3 F 5.698413 5.463049 0.000000 4 O 2.821922 4.975684 4.261819 0.000000 5 H 2.825004 4.499041 4.603362 0.969295 0.000000 6 N 6.836354 5.786949 5.693268 4.231071 4.847368 7 N 6.527842 5.478436 3.689336 4.036710 4.713863 8 N 5.298035 5.535678 3.761331 2.875785 3.677342 9 N 2.617476 7.714359 4.762194 4.229589 4.280376 10 N 9.376680 14.735594 11.618873 11.768878 11.685133 11 C 7.279633 5.607395 4.941751 4.633151 5.250799 12 C 5.553164 5.716875 5.040546 3.064984 3.802101 13 C 4.255461 5.864191 3.011427 2.363107 3.221993 14 C 3.357181 4.934271 2.864291 1.418875 1.966577 15 C 4.592376 3.633521 2.375456 2.479306 2.558631 16 C 5.113632 2.357129 3.647520 2.808038 2.529445 17 C 6.406799 1.357719 4.105978 4.197908 3.864121 18 C 7.148174 2.382282 3.641695 5.090838 4.874445 19 C 6.799334 3.640508 2.380118 4.919274 4.894672 20 C 5.609703 4.080484 1.386094 3.786862 3.916854 21 C 2.827429 5.852236 2.886810 2.408803 2.702728 22 C 1.789012 6.724402 4.197260 2.885274 3.002576 23 C 1.693140 8.499247 6.629448 4.463810 4.400421 24 C 2.575935 8.630748 6.088297 4.930054 4.905119 25 C 4.009735 9.864194 7.094238 6.393567 6.345087 26 C 4.694471 10.942618 8.452422 7.340098 7.256872 27 C 6.076805 12.125022 9.470375 8.684063 8.593619 28 C 6.789586 12.338669 9.327414 9.180619 9.108750 29 C 6.342896 11.399308 8.119762 8.450170 8.407828 30 C 5.033625 10.137363 6.914349 7.064206 7.037933 31 C 8.216328 13.652310 10.574476 10.608284 10.529144 32 H 8.331086 5.912167 5.524805 5.651385 6.210595 33 H 4.978271 6.097686 5.626065 2.762065 3.488663 34 H 4.818040 2.564452 4.546758 2.461577 2.020847 35 H 8.148593 2.595173 4.554252 6.133682 5.856202 36 H 3.775264 6.125958 2.212601 3.386481 3.660971 37 H 2.424385 9.278180 7.697495 5.238523 5.131208 38 H 4.400570 10.974044 8.837138 7.181356 7.082714 39 H 6.758037 12.978604 10.495341 9.463768 9.356343 40 H 7.178954 11.756599 8.251687 9.082006 9.053244 41 H 4.994533 9.470323 5.976976 6.640201 6.647059 42 H 4.924044 6.253748 2.344076 3.314267 4.084418 43 H 3.870987 6.761391 3.894338 2.543633 3.487413 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198381 1.363918 0.000000 9 N 8.036519 6.969713 6.039288 0.000000 10 N 15.593802 14.408826 13.548994 7.626704 0.000000 11 C 1.364886 1.324136 2.093607 8.050915 15.571986 12 C 1.324621 2.218118 1.351826 6.805718 14.331249 13 C 3.613048 2.450412 1.449847 4.663299 12.115584 14 C 4.388216 3.428114 2.505436 3.796965 11.414488 15 C 4.561869 3.361323 2.990339 4.694802 12.138377 16 C 4.563066 3.910597 3.609042 5.636188 13.006148 17 C 5.291233 4.540684 4.604216 6.681075 13.805604 18 C 5.985479 4.760500 5.092872 6.931946 13.794844 19 C 5.961737 4.299966 4.661196 6.215322 13.011936 20 C 5.277181 3.565493 3.633207 5.096483 12.197259 21 C 5.811644 4.647344 3.791442 2.385341 9.960073 22 C 6.764775 5.869395 4.853326 1.346979 8.930324 23 C 8.469910 7.993707 6.808764 2.311765 7.791386 24 C 8.888378 8.050543 7.003745 1.342099 6.875884 25 C 10.312404 9.361847 8.369834 2.445480 5.400573 26 C 11.298915 10.522952 9.451121 3.727567 4.841859 27 C 12.621143 11.749194 10.722115 4.873187 3.516122 28 C 13.042028 11.943294 11.032020 5.078626 2.596675 29 C 12.204177 10.939396 10.127022 4.232406 3.517413 30 C 10.834462 9.615841 8.774548 2.844789 4.841676 31 C 14.448095 13.297613 12.416817 6.479883 1.163879 32 H 2.156343 2.102942 3.136416 9.008896 16.499152 33 H 2.153291 3.245019 2.137682 6.584355 14.010443 34 H 4.381496 4.267460 3.734271 5.834904 13.226045 35 H 6.813710 5.650979 6.097638 7.867944 14.488998 36 H 6.324760 4.809375 4.208905 2.559744 9.756222 37 H 9.181608 8.887026 7.651007 3.346859 7.723334 38 H 11.137234 10.576507 9.420568 4.084858 5.639529 39 H 13.409495 12.647834 11.573272 5.834688 3.499343 40 H 12.708755 11.289557 10.582645 4.870157 3.500466 41 H 10.255353 8.881213 8.145454 2.486081 5.657670 42 H 4.219368 2.510803 2.057465 4.770761 11.990534 43 H 3.989576 3.243308 2.081171 4.521543 11.794239 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532990 0.000000 14 C 4.367456 3.299460 1.560033 0.000000 15 C 4.252691 3.831852 2.578854 1.570539 0.000000 16 C 4.427805 4.045817 3.617452 2.577504 1.401544 17 C 4.944802 5.058307 4.761404 3.849083 2.402685 18 C 5.338292 5.808427 5.141498 4.381033 2.810546 19 C 5.168440 5.645102 4.469109 3.880451 2.440706 20 C 4.617262 4.717496 3.187864 2.598379 1.398777 21 C 5.722909 4.671429 2.498621 1.486182 2.456425 22 C 6.866502 5.527993 3.556632 2.580260 3.657395 23 C 8.844956 7.170659 5.617437 4.755846 5.902801 24 C 9.055797 7.608117 5.668110 4.814771 5.817806 25 C 10.422045 9.034755 6.990122 6.187772 7.097667 26 C 11.523236 9.995762 8.109369 7.324501 8.308973 27 C 12.793236 11.321576 9.348256 8.587793 9.509377 28 C 13.070308 11.772600 9.613343 8.875311 9.666249 29 C 12.116600 10.975277 8.695470 7.969006 8.652561 30 C 10.771766 9.604711 7.352090 6.592760 7.318750 31 C 14.446589 13.182592 10.988654 10.272876 11.023324 32 H 1.081508 3.141381 4.475558 5.326637 5.009557 33 H 3.157261 1.079707 2.862574 3.405685 4.220109 34 H 4.570125 3.821693 3.856491 2.805628 2.181836 35 H 6.120943 6.762566 6.214407 5.466651 3.896303 36 H 6.010213 5.285866 2.907875 2.197380 2.686600 37 H 9.665261 7.883366 6.528150 5.703420 6.867664 38 H 11.488306 9.824548 8.151388 7.370106 8.444897 39 H 13.652825 12.098555 10.225468 9.473117 10.438836 40 H 12.513115 11.520771 9.149956 8.462377 9.023456 41 H 10.080614 9.075770 6.725254 5.985639 6.586550 42 H 3.759880 3.343549 1.087040 2.184045 2.840322 43 H 4.118146 2.776135 1.092081 2.162598 3.509226 16 17 18 19 20 16 C 0.000000 17 C 1.389978 0.000000 18 C 2.440768 1.398281 0.000000 19 C 2.811985 2.400634 1.388887 0.000000 20 C 2.397393 2.722801 2.373816 1.371355 0.000000 21 C 3.578352 4.712415 5.019758 4.309404 3.026413 22 C 4.545216 5.719429 6.145537 5.540587 4.330441 23 C 6.513251 7.714123 8.317342 7.868220 6.716721 24 C 6.617448 7.709650 8.083817 7.467445 6.358509 25 C 7.928313 8.932885 9.188733 8.509509 7.477635 26 C 9.051455 10.093364 10.442857 9.832667 8.791060 27 C 10.281850 11.261901 11.521822 10.866362 9.880782 28 C 10.524671 11.403610 11.494159 10.744153 9.840803 29 C 9.582030 10.396091 10.372345 9.551618 8.691474 30 C 8.252763 9.122923 9.166161 8.365122 7.437099 31 C 11.887897 12.719627 12.749706 11.979098 11.127945 32 H 5.087942 5.352046 5.601734 5.501306 5.183043 33 H 4.368811 5.523767 6.420800 6.307874 5.294453 34 H 1.082589 2.133856 3.406003 3.893251 3.399541 35 H 3.404626 2.140925 1.089632 2.180705 3.381498 36 H 3.964011 4.877288 4.875752 3.929998 2.713153 37 H 7.376590 8.585182 9.265913 8.885197 7.746775 38 H 9.092139 10.202094 10.688304 10.167485 9.083131 39 H 11.160539 12.165366 12.485860 11.872910 10.875455 40 H 9.997518 10.714279 10.551456 9.666061 8.897669 41 H 7.590666 8.391605 8.321381 7.447567 6.560328 42 H 4.076777 5.031587 5.114489 4.194512 2.943237 43 H 4.483479 5.720088 6.182660 5.515899 4.198031 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438232 0.000000 24 C 3.539863 2.235991 1.409189 0.000000 25 C 4.822123 3.621674 2.562727 1.475530 0.000000 26 C 6.043177 4.749162 3.027433 2.514713 1.405281 27 C 7.245267 6.010134 4.415547 3.787194 2.428109 28 C 7.443225 6.358455 5.234106 4.279243 2.803899 29 C 6.496129 5.572670 4.986596 3.768679 2.428347 30 C 5.126795 4.185648 3.809965 2.487748 1.406084 31 C 8.826315 7.775558 6.641345 5.712018 4.236694 32 H 6.656986 7.853607 9.889876 10.056909 11.404450 33 H 4.674029 5.282136 6.609668 7.220806 8.667064 34 H 3.901305 4.644473 6.318223 6.650398 8.024641 35 H 6.058998 7.147259 9.271858 9.006666 10.053272 36 H 1.084089 2.088156 4.470902 3.877846 4.939885 37 H 4.851861 3.501035 1.080839 2.241055 2.946149 38 H 6.225610 4.863333 2.719387 2.752435 2.170140 39 H 8.178782 6.897143 5.066415 4.661752 3.410587 40 H 6.976680 6.213539 5.931894 4.635907 3.411491 41 H 4.500388 3.799959 4.087666 2.679762 2.153254 42 H 2.703490 3.884307 6.092732 5.901066 7.097339 43 H 2.757709 3.450101 5.174728 5.348114 6.663706 26 27 28 29 30 26 C 0.000000 27 C 1.388879 0.000000 28 C 2.416945 1.405002 0.000000 29 C 2.797843 2.434303 1.405915 0.000000 30 C 2.423064 2.797128 2.416423 1.387777 0.000000 31 C 3.726373 2.457300 1.432796 2.458800 3.726252 32 H 12.536524 13.790822 14.020698 13.024091 11.692916 33 H 9.514098 10.867650 11.434392 10.747332 9.378157 34 H 9.033194 10.318153 10.700646 9.871065 8.522380 35 H 11.304353 12.339606 12.260039 11.121067 9.967390 36 H 6.271161 7.347240 7.339366 6.243782 4.940575 37 H 2.888624 4.224991 5.278691 5.317518 4.327468 38 H 1.083842 2.130923 3.390914 3.881552 3.413563 39 H 2.149186 1.083939 2.161502 3.416393 3.881060 40 H 3.881959 3.416136 2.162026 1.084126 2.149110 41 H 3.402215 3.880291 3.400710 2.146142 1.083201 42 H 8.303183 9.456039 9.569520 8.548617 7.259155 43 H 7.674883 8.927126 9.288910 8.478323 7.151469 31 32 33 34 35 31 C 0.000000 32 H 15.383496 0.000000 33 H 12.854779 4.172123 0.000000 34 H 12.090437 5.300876 3.923243 0.000000 35 H 13.473797 6.237994 7.399580 4.269379 0.000000 36 H 8.660163 6.851473 5.457029 4.524079 5.862833 37 H 6.613205 10.725146 7.217069 7.074336 10.206477 38 H 4.586293 12.530227 9.239858 8.945741 11.577093 39 H 2.679967 14.669010 11.578824 11.128817 13.305367 40 H 2.681367 13.371539 11.379427 10.386431 11.243148 41 H 4.602079 10.956720 8.960870 7.974014 9.108118 42 H 10.895448 4.603970 3.842243 4.549806 6.150004 43 H 10.665915 5.145471 2.773871 4.544974 7.263683 36 37 38 39 40 36 H 0.000000 37 H 5.548938 0.000000 38 H 6.625677 2.214935 0.000000 39 H 8.347165 4.664191 2.451740 0.000000 40 H 6.567063 6.342584 4.965635 4.311599 0.000000 41 H 4.134706 4.814856 4.308563 4.964228 2.477324 42 H 2.688751 7.065830 8.475808 10.387007 8.886877 43 H 3.309904 6.004393 7.638259 9.747214 9.010968 41 42 43 41 H 0.000000 42 H 6.525215 0.000000 43 H 6.646058 1.781519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099751 0.0578091 0.0546191 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7334682227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000155 -0.000085 0.000042 Rot= 1.000000 0.000001 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 836. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2608 1223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 836. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 944 575. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000438 0.000001623 -0.000001468 2 9 -0.000001512 0.000001609 -0.000000433 3 9 -0.000001791 -0.000001218 -0.000002230 4 8 -0.000001166 0.000001338 0.000001480 5 1 -0.000001276 0.000000588 -0.000000636 6 7 0.000000187 0.000000283 -0.000001132 7 7 -0.000001679 -0.000000020 0.000000401 8 7 0.000001919 -0.000000608 -0.000000915 9 7 -0.000000038 0.000000935 0.000001761 10 7 0.000001772 -0.000000702 0.000000337 11 6 -0.000000468 -0.000002243 -0.000000595 12 6 -0.000004587 -0.000000436 0.000000579 13 6 0.000001941 -0.000000248 0.000000353 14 6 -0.000002484 -0.000002545 -0.000000128 15 6 -0.000001324 0.000002877 -0.000002803 16 6 -0.000000097 -0.000000336 0.000001237 17 6 0.000001325 0.000003583 0.000002073 18 6 -0.000000301 0.000001377 -0.000000359 19 6 -0.000000228 0.000001245 -0.000000551 20 6 0.000005592 0.000001281 0.000004878 21 6 0.000001146 0.000000427 -0.000000003 22 6 -0.000000183 -0.000003533 -0.000001808 23 6 -0.000001855 -0.000001372 0.000000530 24 6 0.000000581 0.000000419 -0.000000943 25 6 0.000000379 -0.000000196 -0.000000548 26 6 -0.000000538 -0.000000591 0.000001382 27 6 0.000000531 -0.000001475 -0.000000743 28 6 0.000001064 -0.000000222 -0.000000017 29 6 0.000001387 -0.000000600 0.000000452 30 6 0.000000985 0.000000242 0.000000561 31 6 0.000001349 -0.000000357 0.000000652 32 1 -0.000000433 -0.000000416 -0.000000150 33 1 -0.000001339 -0.000000821 -0.000001449 34 1 -0.000001114 0.000001494 -0.000001050 35 1 0.000001496 0.000002901 0.000000986 36 1 0.000000550 -0.000000311 0.000000763 37 1 -0.000001233 -0.000000104 -0.000000604 38 1 -0.000000719 -0.000000338 -0.000000415 39 1 -0.000000021 -0.000000676 -0.000000107 40 1 0.000002001 -0.000000253 0.000000606 41 1 0.000001285 -0.000000273 0.000000640 42 1 -0.000000348 -0.000001099 0.000000043 43 1 -0.000000320 -0.000001228 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005592 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004112 RMS 0.000000560 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= -4.49D-10 DEPred=-4.62D-10 R= 9.72D-01 Trust test= 9.72D-01 RLast= 5.01D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00029 0.00257 0.00469 0.00740 0.00989 Eigenvalues --- 0.01180 0.01479 0.01496 0.01610 0.01733 Eigenvalues --- 0.01752 0.01765 0.01949 0.02016 0.02018 Eigenvalues --- 0.02070 0.02083 0.02088 0.02106 0.02127 Eigenvalues --- 0.02130 0.02159 0.02160 0.02165 0.02240 Eigenvalues --- 0.02252 0.02320 0.02358 0.02415 0.02458 Eigenvalues --- 0.02511 0.03882 0.04408 0.04732 0.05028 Eigenvalues --- 0.05482 0.06484 0.06856 0.07018 0.07459 Eigenvalues --- 0.07904 0.08268 0.09458 0.12308 0.13053 Eigenvalues --- 0.15091 0.15778 0.15871 0.15980 0.16000 Eigenvalues --- 0.16003 0.16007 0.16018 0.16043 0.16134 Eigenvalues --- 0.16390 0.17562 0.19496 0.21557 0.22043 Eigenvalues --- 0.22655 0.22950 0.23275 0.23712 0.23893 Eigenvalues --- 0.23997 0.24068 0.24216 0.24872 0.24938 Eigenvalues --- 0.25026 0.25188 0.25558 0.25763 0.25793 Eigenvalues --- 0.26607 0.28266 0.31254 0.33163 0.33807 Eigenvalues --- 0.34417 0.34754 0.35025 0.35165 0.35311 Eigenvalues --- 0.35386 0.35403 0.35506 0.35585 0.35754 Eigenvalues --- 0.35902 0.36007 0.36307 0.38159 0.38582 Eigenvalues --- 0.39102 0.39792 0.40898 0.41331 0.41908 Eigenvalues --- 0.42385 0.42858 0.44564 0.44813 0.45011 Eigenvalues --- 0.45704 0.46087 0.46127 0.46752 0.47743 Eigenvalues --- 0.48538 0.49733 0.50603 0.50615 0.51210 Eigenvalues --- 0.52767 0.53372 0.53960 0.54881 0.57776 Eigenvalues --- 0.58815 0.65442 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.58749018D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.91042787D-04 Quartic linear search produced a step of 0.03142. Iteration 1 RMS(Cart)= 0.00010237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38074 -0.00000 -0.00000 -0.00001 -0.00001 3.38074 R2 3.19957 0.00000 -0.00000 0.00000 0.00000 3.19957 R3 2.56572 0.00000 0.00000 0.00000 0.00000 2.56572 R4 2.61934 -0.00000 -0.00000 -0.00001 -0.00001 2.61933 R5 1.83170 0.00000 0.00000 0.00000 0.00000 1.83171 R6 2.68128 -0.00000 0.00000 0.00000 0.00000 2.68129 R7 2.57926 -0.00000 -0.00000 -0.00000 -0.00000 2.57926 R8 2.50317 0.00000 0.00000 0.00000 0.00000 2.50317 R9 2.57743 -0.00000 0.00000 0.00000 0.00000 2.57743 R10 2.50225 0.00000 -0.00000 0.00000 0.00000 2.50225 R11 2.55458 -0.00000 -0.00000 -0.00000 -0.00000 2.55458 R12 2.73981 0.00000 0.00000 0.00000 0.00000 2.73982 R13 2.54542 0.00000 -0.00000 0.00000 0.00000 2.54542 R14 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R15 2.19941 -0.00000 -0.00000 -0.00000 -0.00000 2.19941 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94803 0.00000 0.00000 0.00000 0.00000 2.94804 R19 2.05421 -0.00000 0.00000 0.00000 0.00000 2.05421 R20 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R21 2.96789 0.00000 -0.00000 -0.00000 -0.00000 2.96789 R22 2.80848 -0.00000 -0.00000 -0.00000 -0.00000 2.80847 R23 2.64853 -0.00000 0.00000 0.00000 0.00000 2.64854 R24 2.64330 -0.00000 0.00000 0.00000 0.00000 2.64331 R25 2.62668 -0.00000 0.00000 0.00000 0.00000 2.62668 R26 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R28 2.62462 -0.00000 0.00000 -0.00000 -0.00000 2.62462 R29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R30 2.59149 0.00000 0.00000 0.00000 0.00000 2.59149 R31 2.61159 -0.00000 -0.00000 -0.00000 -0.00000 2.61159 R32 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.66298 0.00000 0.00000 0.00000 0.00000 2.66299 R34 2.04249 -0.00000 0.00000 0.00000 0.00000 2.04249 R35 2.78835 0.00000 -0.00000 -0.00000 -0.00000 2.78835 R36 2.65560 0.00000 0.00000 0.00000 0.00000 2.65560 R37 2.65711 0.00000 0.00000 0.00000 0.00000 2.65711 R38 2.62460 -0.00000 -0.00000 -0.00000 -0.00000 2.62460 R39 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R40 2.65507 0.00000 -0.00000 -0.00000 -0.00000 2.65507 R41 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R42 2.65679 -0.00000 -0.00000 -0.00000 -0.00000 2.65679 R43 2.70759 0.00000 0.00000 0.00000 0.00000 2.70759 R44 2.62252 -0.00000 0.00000 0.00000 0.00000 2.62252 R45 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R46 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55060 0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90979 0.00000 -0.00000 -0.00000 -0.00000 1.90979 A3 1.78925 -0.00000 -0.00000 -0.00000 -0.00000 1.78925 A4 1.78550 -0.00000 -0.00000 -0.00000 -0.00000 1.78550 A5 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 A6 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11339 A7 2.25796 0.00000 0.00000 0.00000 0.00000 2.25796 A8 1.96363 -0.00000 0.00000 -0.00000 -0.00000 1.96363 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.15052 0.00000 -0.00000 -0.00000 -0.00000 2.15052 A11 2.12175 -0.00000 0.00000 0.00000 0.00000 2.12175 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.21431 -0.00000 -0.00000 -0.00000 -0.00000 2.21431 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.96597 -0.00000 -0.00000 -0.00000 -0.00000 1.96597 A16 1.87676 0.00000 -0.00000 -0.00001 -0.00001 1.87675 A17 1.90428 0.00000 0.00000 0.00001 0.00001 1.90428 A18 1.91820 -0.00000 -0.00000 -0.00001 -0.00001 1.91819 A19 1.88420 0.00000 0.00000 0.00001 0.00001 1.88421 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83063 0.00000 0.00000 0.00000 0.00001 1.83063 A22 1.95419 0.00000 -0.00000 0.00000 0.00000 1.95419 A23 1.95490 -0.00000 -0.00000 -0.00001 -0.00001 1.95489 A24 1.93603 -0.00000 -0.00000 -0.00001 -0.00001 1.93602 A25 1.92324 -0.00000 -0.00000 -0.00001 -0.00001 1.92323 A26 1.86612 0.00000 0.00000 0.00002 0.00002 1.86614 A27 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A28 2.12933 0.00000 -0.00000 -0.00000 -0.00000 2.12933 A29 2.05540 0.00000 -0.00000 0.00000 0.00000 2.05540 A30 2.07331 -0.00000 -0.00000 -0.00000 -0.00000 2.07331 A31 2.13553 0.00000 0.00000 0.00001 0.00001 2.13554 A32 2.07324 -0.00000 -0.00000 -0.00001 -0.00001 2.07323 A33 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A34 2.08778 -0.00000 -0.00000 -0.00000 -0.00000 2.08778 A35 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A36 2.07570 -0.00000 -0.00000 -0.00000 -0.00000 2.07570 A37 2.06339 0.00000 0.00000 0.00001 0.00001 2.06340 A38 2.14309 -0.00000 -0.00000 -0.00000 -0.00000 2.14308 A39 2.07053 0.00000 -0.00000 0.00000 0.00000 2.07053 A40 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 A41 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A42 2.15623 -0.00000 0.00000 -0.00000 -0.00000 2.15622 A43 2.23714 -0.00000 0.00000 -0.00000 -0.00000 2.23714 A44 2.03564 0.00000 0.00000 0.00001 0.00001 2.03564 A45 2.01041 0.00000 -0.00000 -0.00000 -0.00000 2.01040 A46 1.96168 0.00000 0.00000 0.00000 0.00000 1.96168 A47 2.19348 0.00000 0.00000 0.00000 0.00000 2.19348 A48 2.12699 -0.00000 -0.00000 -0.00000 -0.00000 2.12698 A49 1.95371 -0.00000 0.00000 -0.00000 -0.00000 1.95371 A50 2.09841 0.00000 -0.00000 -0.00000 -0.00000 2.09840 A51 2.23105 0.00000 0.00000 0.00000 0.00000 2.23106 A52 1.99510 0.00000 -0.00000 -0.00000 -0.00000 1.99510 A53 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A54 2.18734 -0.00000 0.00000 0.00000 0.00000 2.18734 A55 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A56 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A57 2.07794 -0.00000 -0.00000 -0.00000 -0.00000 2.07794 A58 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A59 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06843 0.00000 -0.00000 -0.00000 -0.00000 2.06843 A61 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09062 A62 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A63 2.09447 0.00000 -0.00000 0.00000 0.00000 2.09447 A64 2.09436 0.00000 -0.00000 -0.00000 -0.00000 2.09436 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A67 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A68 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10703 -0.00000 -0.00000 -0.00000 -0.00000 2.10703 A71 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 A72 2.09572 -0.00000 -0.00000 -0.00000 -0.00000 2.09571 A73 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 A74 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 -0.00685 0.00000 -0.00000 0.00001 0.00001 -0.00685 D2 3.08613 0.00000 0.00000 0.00001 0.00001 3.08614 D3 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D4 3.13770 -0.00000 0.00000 0.00001 0.00001 3.13771 D5 -2.91245 0.00000 0.00000 0.00001 0.00001 -2.91245 D6 -0.81142 -0.00000 0.00000 0.00000 0.00000 -0.81142 D7 1.28474 0.00000 0.00000 0.00002 0.00002 1.28476 D8 0.00203 0.00000 -0.00000 0.00001 0.00001 0.00204 D9 3.13615 0.00000 -0.00000 0.00001 0.00001 3.13616 D10 -0.00399 -0.00000 0.00000 -0.00003 -0.00003 -0.00401 D11 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D12 -0.00318 -0.00000 0.00000 -0.00002 -0.00002 -0.00320 D13 -3.12100 -0.00000 0.00000 -0.00001 -0.00001 -3.12101 D14 0.00069 0.00000 -0.00000 0.00001 0.00001 0.00070 D15 -3.13356 0.00000 -0.00000 0.00001 0.00001 -3.13355 D16 0.00475 0.00000 -0.00000 0.00003 0.00003 0.00478 D17 -3.13709 0.00000 -0.00000 0.00001 0.00001 -3.13708 D18 3.12001 0.00000 -0.00000 0.00002 0.00002 3.12003 D19 -0.02183 -0.00000 0.00000 -0.00001 -0.00001 -0.02183 D20 1.78847 -0.00000 0.00000 0.00006 0.00006 1.78853 D21 -0.32755 0.00000 0.00000 0.00007 0.00007 -0.32747 D22 -2.40260 -0.00000 0.00000 0.00007 0.00007 -2.40253 D23 -1.32414 0.00000 0.00000 0.00008 0.00008 -1.32406 D24 2.84302 0.00000 0.00000 0.00009 0.00009 2.84312 D25 0.76797 0.00000 0.00000 0.00009 0.00009 0.76806 D26 0.01029 -0.00000 0.00000 -0.00001 -0.00001 0.01028 D27 -3.08481 -0.00000 -0.00000 -0.00001 -0.00001 -3.08482 D28 -0.00913 -0.00000 0.00000 0.00000 0.00000 -0.00913 D29 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D30 1.13035 0.00000 -0.00000 0.00007 0.00006 1.13042 D31 -0.98268 0.00000 -0.00000 0.00006 0.00006 -0.98262 D32 -3.04578 -0.00000 -0.00000 0.00005 0.00005 -3.04573 D33 -3.06059 0.00000 -0.00000 0.00005 0.00005 -3.06054 D34 1.10956 0.00000 -0.00000 0.00005 0.00005 1.10961 D35 -0.95355 -0.00000 -0.00000 0.00004 0.00004 -0.95351 D36 -0.97332 0.00000 -0.00000 0.00006 0.00005 -0.97327 D37 -3.08635 0.00000 -0.00000 0.00005 0.00005 -3.08630 D38 1.13373 -0.00000 -0.00000 0.00004 0.00004 1.13377 D39 -0.03722 -0.00000 -0.00000 -0.00002 -0.00002 -0.03724 D40 -3.12840 -0.00000 -0.00000 -0.00002 -0.00002 -3.12842 D41 2.00127 0.00000 -0.00000 -0.00001 -0.00002 2.00126 D42 -1.08991 0.00000 -0.00000 -0.00001 -0.00002 -1.08992 D43 -2.18448 -0.00000 -0.00000 -0.00002 -0.00002 -2.18450 D44 1.00753 -0.00000 -0.00000 -0.00002 -0.00002 1.00751 D45 0.12776 -0.00000 0.00000 0.00001 0.00001 0.12777 D46 -3.01572 -0.00000 0.00000 0.00000 0.00000 -3.01572 D47 -1.90300 -0.00000 0.00000 0.00001 0.00001 -1.90299 D48 1.23670 -0.00000 0.00000 0.00001 0.00001 1.23671 D49 2.27458 0.00000 0.00000 0.00002 0.00002 2.27459 D50 -0.86891 0.00000 0.00000 0.00001 0.00001 -0.86890 D51 -3.11229 -0.00000 -0.00000 -0.00000 -0.00000 -3.11229 D52 -0.02194 -0.00000 -0.00000 -0.00001 -0.00001 -0.02195 D53 -0.01901 -0.00000 -0.00000 -0.00000 -0.00000 -0.01901 D54 3.07134 -0.00000 -0.00000 -0.00001 -0.00001 3.07133 D55 0.04768 -0.00000 0.00000 0.00000 0.00000 0.04769 D56 -3.13271 -0.00000 0.00000 0.00000 0.00000 -3.13270 D57 -3.04466 -0.00000 0.00000 0.00000 0.00000 -3.04465 D58 0.05814 -0.00000 0.00000 0.00000 0.00000 0.05814 D59 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D60 -0.04529 0.00000 0.00000 0.00001 0.00001 -0.04528 D61 0.05020 0.00000 0.00000 0.00001 0.00001 0.05021 D62 -3.13749 0.00000 0.00000 0.00001 0.00001 -3.13747 D63 -3.11539 -0.00000 -0.00000 -0.00000 -0.00000 -3.11539 D64 0.07294 -0.00000 -0.00000 -0.00000 -0.00000 0.07294 D65 0.07296 -0.00000 -0.00000 -0.00001 -0.00001 0.07295 D66 -3.02189 -0.00000 -0.00000 -0.00001 -0.00001 -3.02190 D67 -0.03417 0.00000 0.00000 0.00000 0.00001 -0.03416 D68 3.05844 0.00000 0.00000 0.00001 0.00001 3.05844 D69 3.07088 0.00000 -0.00000 -0.00000 -0.00000 3.07087 D70 -0.03109 0.00000 -0.00000 -0.00000 -0.00000 -0.03109 D71 0.06461 -0.00000 -0.00000 -0.00002 -0.00002 0.06459 D72 -3.12991 -0.00000 -0.00000 -0.00001 -0.00001 -3.12991 D73 -3.07511 -0.00000 -0.00000 -0.00001 -0.00001 -3.07513 D74 0.01356 -0.00000 0.00000 -0.00000 -0.00000 0.01355 D75 0.00375 0.00000 -0.00000 0.00000 0.00000 0.00375 D76 3.13669 0.00000 -0.00000 0.00001 0.00001 3.13670 D77 -3.13169 -0.00000 -0.00000 -0.00001 -0.00001 -3.13170 D78 0.00125 -0.00000 -0.00000 -0.00001 -0.00001 0.00125 D79 -3.09197 -0.00000 -0.00001 -0.00011 -0.00012 -3.09209 D80 0.04973 -0.00000 -0.00001 -0.00011 -0.00012 0.04962 D81 0.05875 0.00000 -0.00001 -0.00012 -0.00012 0.05863 D82 -3.08273 0.00000 -0.00001 -0.00011 -0.00012 -3.08285 D83 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D84 0.00637 -0.00000 -0.00000 -0.00001 -0.00001 0.00636 D85 0.00204 -0.00000 -0.00000 -0.00000 -0.00000 0.00204 D86 -3.13534 -0.00000 -0.00000 -0.00001 -0.00001 -3.13535 D87 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D88 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D89 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13681 0.00000 0.00000 0.00001 0.00001 3.13682 D94 -0.00342 0.00000 0.00000 0.00001 0.00001 -0.00341 D95 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D96 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 D97 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13936 D98 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D106 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000507 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-2.870332D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176298 5.334363 7.729573 2 9 0 -0.349774 7.449427 1.365905 3 9 0 2.901637 10.173279 4.808843 4 8 0 2.669662 5.922728 5.014143 5 1 0 1.721469 5.726662 4.969160 6 7 0 5.256997 6.049679 1.668695 7 7 0 4.960368 8.130075 2.528993 8 7 0 4.756508 7.180301 3.486409 9 7 0 1.852900 7.721153 8.754183 10 7 0 -0.049981 9.151003 15.999951 11 6 0 5.256486 7.399310 1.465210 12 6 0 4.935127 5.952410 2.949930 13 6 0 4.376183 7.547690 4.836387 14 6 0 2.857170 7.325620 5.113864 15 6 0 1.976883 8.111155 4.077226 16 6 0 1.169229 7.414528 3.167977 17 6 0 0.428883 8.137391 2.239862 18 6 0 0.422676 9.535493 2.218493 19 6 0 1.248289 10.224515 3.097480 20 6 0 2.010163 9.506369 3.983165 21 6 0 2.501235 7.840633 6.461753 22 6 0 2.169009 7.118058 7.591984 23 6 0 1.760552 5.492963 9.363198 24 6 0 1.630230 6.843277 9.744627 25 6 0 1.271781 7.317593 11.095080 26 6 0 1.090634 6.424440 12.164791 27 6 0 0.750824 6.891165 13.427992 28 6 0 0.586607 8.270078 13.641678 29 6 0 0.767272 9.172511 12.578866 30 6 0 1.106575 8.695615 11.320547 31 6 0 0.235456 8.755932 14.943041 32 1 0 5.486305 7.854757 0.511579 33 1 0 4.821517 5.043906 3.522189 34 1 0 1.136957 6.333013 3.132149 35 1 0 -0.266148 10.037433 1.539615 36 1 0 2.500471 8.917590 6.585901 37 1 0 1.622595 4.614351 9.977381 38 1 0 1.216520 5.357161 12.024145 39 1 0 0.613594 6.195480 14.247819 40 1 0 0.640889 10.236426 12.744524 41 1 0 1.246331 9.386200 10.497817 42 1 0 4.628044 8.596205 4.973642 43 1 0 4.940578 6.938063 5.545228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165948 0.000000 3 F 5.698411 5.463046 0.000000 4 O 2.821904 4.975686 4.261824 0.000000 5 H 2.825005 4.499045 4.603358 0.969297 0.000000 6 N 6.836419 5.786783 5.693183 4.231128 4.847408 7 N 6.527870 5.478473 3.689279 4.036792 4.713945 8 N 5.298057 5.535620 3.761289 2.875828 3.677374 9 N 2.617475 7.714418 4.762192 4.229577 4.280382 10 N 9.376684 14.735689 11.618863 11.768865 11.685140 11 C 7.279685 5.607363 4.941669 4.633236 5.250882 12 C 5.553207 5.716675 5.040474 3.064994 3.802085 13 C 4.255448 5.864177 3.011439 2.363115 3.221999 14 C 3.357175 4.934270 2.864294 1.418876 1.966576 15 C 4.592383 3.633522 2.375456 2.479308 2.558631 16 C 5.113651 2.357128 3.647519 2.808041 2.529450 17 C 6.406821 1.357720 4.105973 4.197911 3.864124 18 C 7.148194 2.382280 3.641694 5.090842 4.874445 19 C 6.799344 3.640505 2.380115 4.919275 4.894667 20 C 5.609707 4.080486 1.386089 3.786864 3.916850 21 C 2.827427 5.852261 2.886810 2.408796 2.702729 22 C 1.789009 6.724443 4.197260 2.885261 3.002580 23 C 1.693141 8.499289 6.629448 4.463793 4.400422 24 C 2.575937 8.630806 6.088296 4.930040 4.905124 25 C 4.009737 9.864262 7.094234 6.393552 6.345091 26 C 4.694474 10.942637 8.452425 7.340081 7.256855 27 C 6.076808 12.125054 9.470375 8.684046 8.593606 28 C 6.789589 12.338755 9.327406 9.180605 9.108757 29 C 6.342899 11.399443 8.119747 8.450160 8.407853 30 C 5.033628 10.137496 6.914334 7.064195 7.037961 31 C 8.216333 13.652402 10.574468 10.608271 10.529151 32 H 8.331145 5.912190 5.524720 5.651486 6.210701 33 H 4.978316 6.097405 5.626001 2.762017 3.488578 34 H 4.818074 2.564443 4.546762 2.461589 2.020872 35 H 8.148619 2.595177 4.554248 6.133687 5.856205 36 H 3.775261 6.125991 2.212606 3.386480 3.660973 37 H 2.424386 9.278223 7.697495 5.238505 5.131208 38 H 4.400572 10.974012 8.837148 7.181337 7.082677 39 H 6.758039 12.978604 10.495346 9.463750 9.356318 40 H 7.178957 11.756774 8.251666 9.081998 9.053282 41 H 4.994537 9.470505 5.976952 6.640195 6.647107 42 H 4.924005 6.253762 2.344100 3.314269 4.084419 43 H 3.870977 6.761365 3.894376 2.543622 3.487408 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198381 1.363919 0.000000 9 N 8.036531 6.969689 6.039280 0.000000 10 N 15.593816 14.408768 13.548975 7.626702 0.000000 11 C 1.364886 1.324136 2.093606 8.050907 15.571952 12 C 1.324622 2.218118 1.351825 6.805727 14.331271 13 C 3.613051 2.450410 1.449849 4.663279 12.115556 14 C 4.388210 3.428141 2.505437 3.796962 11.414483 15 C 4.561781 3.361334 2.990296 4.694827 12.138403 16 C 4.562949 3.910632 3.608993 5.636232 13.006205 17 C 5.291073 4.540706 4.604155 6.681126 13.805678 18 C 5.985301 4.760489 5.092802 6.931998 13.794919 19 C 5.961579 4.299929 4.661127 6.215357 13.011982 20 C 5.277065 3.565462 3.633149 5.096503 12.197279 21 C 5.811639 4.647334 3.791433 2.385340 9.960069 22 C 6.764795 5.869390 4.853326 1.346980 8.930324 23 C 8.469972 7.993719 6.808782 2.311766 7.791391 24 C 8.888414 8.050530 7.003748 1.342099 6.875885 25 C 10.312433 9.361819 8.369829 2.445478 5.400574 26 C 11.298984 10.522957 9.451151 3.727568 4.841860 27 C 12.621203 11.749185 10.722135 4.873187 3.516124 28 C 13.042048 11.943247 11.032007 5.078624 2.596676 29 C 12.204160 10.939317 10.126977 4.232402 3.517412 30 C 10.834445 9.615767 8.774502 2.844785 4.841676 31 C 14.448112 13.297559 12.416801 6.479882 1.163878 32 H 2.156341 2.102943 3.136417 9.008884 16.499102 33 H 2.153291 3.245020 2.137684 6.584383 14.010506 34 H 4.381404 4.267517 3.734240 5.834960 13.226118 35 H 6.813514 5.650961 6.097564 7.868005 14.489092 36 H 6.324734 4.809343 4.208887 2.559737 9.756209 37 H 9.181683 8.887043 7.651028 3.346861 7.723346 38 H 11.137341 10.576547 9.420631 4.084861 5.639530 39 H 13.409578 12.647845 11.573312 5.834689 3.499345 40 H 12.708709 11.289450 10.582576 4.870153 3.500464 41 H 10.255301 8.881108 8.145378 2.486075 5.657668 42 H 4.219366 2.510782 2.057461 4.770705 11.990463 43 H 3.989593 3.243294 2.081176 4.521546 11.794236 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487375 2.532993 0.000000 14 C 4.367474 3.299428 1.560035 0.000000 15 C 4.252663 3.831733 2.578848 1.570538 0.000000 16 C 4.427789 4.045654 3.617440 2.577504 1.401545 17 C 4.944754 5.058120 4.761393 3.849083 2.402685 18 C 5.338204 5.808243 5.141492 4.381035 2.810548 19 C 5.168339 5.644947 4.469106 3.880451 2.440705 20 C 4.617186 4.717374 3.187862 2.598379 1.398777 21 C 5.722903 4.671415 2.498612 1.486180 2.456440 22 C 6.866511 5.528002 3.556615 2.580256 3.657414 23 C 8.844994 7.170706 5.617423 4.755842 5.902816 24 C 9.055807 7.608146 5.668092 4.814768 5.817828 25 C 10.422041 9.034782 6.990100 6.187767 7.097689 26 C 11.523268 9.995829 8.109378 7.324502 8.308980 27 C 12.793254 11.321636 9.348258 8.587792 9.509387 28 C 13.070286 11.772624 9.613318 8.875306 9.666275 29 C 12.116543 10.975266 8.695416 7.968998 8.652602 30 C 10.771714 9.604697 7.352033 6.592751 7.318793 31 C 14.446560 13.182616 10.988627 10.272872 11.023351 32 H 1.081509 3.141382 4.475559 5.326666 5.009552 33 H 3.157260 1.079707 2.862581 3.405629 4.219955 34 H 4.570141 3.821538 3.856481 2.805636 2.181842 35 H 6.120842 6.762371 6.214400 5.466654 3.896306 36 H 6.010180 5.285842 2.907872 2.197384 2.686621 37 H 9.665310 7.883422 6.528135 5.703416 6.867678 38 H 11.488377 9.824649 8.151426 7.370111 8.444890 39 H 13.652866 12.098637 10.225488 9.473118 10.438838 40 H 12.513028 11.520735 9.149882 8.462367 9.023509 41 H 10.080529 9.075722 6.725168 5.985628 6.586611 42 H 3.759866 3.343555 1.087040 2.184043 2.840333 43 H 4.118142 2.776169 1.092081 2.162606 3.509225 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440769 1.398279 0.000000 19 C 2.811984 2.400629 1.388887 0.000000 20 C 2.397395 2.722802 2.373821 1.371358 0.000000 21 C 3.578375 4.712438 5.019782 4.309420 3.026422 22 C 4.545249 5.719465 6.145573 5.540611 4.330455 23 C 6.513281 7.714159 8.317377 7.868241 6.716732 24 C 6.617489 7.709699 8.083866 7.467477 6.358526 25 C 7.928359 8.932940 9.188789 8.509545 7.477653 26 C 9.051469 10.093380 10.442875 9.832678 8.791065 27 C 10.281872 11.261926 11.521850 10.866379 9.880789 28 C 10.524724 11.403678 11.494229 10.744196 9.840823 29 C 9.582113 10.396200 10.372455 9.551689 8.691508 30 C 8.252848 9.123031 9.166269 8.365192 7.437134 31 C 11.887953 12.719700 12.749780 11.979144 11.127966 32 H 5.087966 5.352043 5.601675 5.501220 5.182982 33 H 4.368583 5.523518 6.420574 6.307698 5.294317 34 H 1.082589 2.133852 3.406000 3.893249 3.399545 35 H 3.404630 2.140928 1.089632 2.180703 3.381502 36 H 3.964039 4.877319 4.875786 3.930025 2.713171 37 H 7.376619 8.585218 9.265948 8.885218 7.746786 38 H 9.092123 10.202070 10.688285 10.167472 9.083125 39 H 11.160542 12.165367 12.485865 11.872911 10.875455 40 H 9.997624 10.714420 10.551599 9.666154 8.897713 41 H 7.590784 8.391756 8.321533 7.447669 6.560379 42 H 4.076786 5.031602 5.114511 4.194535 2.943255 43 H 4.483459 5.720071 6.182656 5.515907 4.198044 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539863 2.235992 1.409191 0.000000 25 C 4.822121 3.621673 2.562731 1.475529 0.000000 26 C 6.043181 4.749164 3.027435 2.514713 1.405282 27 C 7.245269 6.010135 4.415549 3.787193 2.428110 28 C 7.443221 6.358454 5.234110 4.279243 2.803899 29 C 6.496121 5.572668 4.986602 3.768679 2.428347 30 C 5.126787 4.185645 3.809971 2.487749 1.406084 31 C 8.826312 7.775558 6.641351 5.712019 4.236696 32 H 6.656982 7.853618 9.889917 10.056917 11.404440 33 H 4.674016 5.282153 6.609731 7.220857 8.667119 34 H 3.901337 4.644519 6.318269 6.650454 8.024702 35 H 6.059025 7.147301 9.271902 9.006725 10.053341 36 H 1.084090 2.088154 4.470898 3.877840 4.939875 37 H 4.851860 3.501034 1.080839 2.241059 2.946157 38 H 6.225619 4.863337 2.719384 2.752435 2.170140 39 H 8.178786 6.897145 5.066416 4.661752 3.410588 40 H 6.976669 6.213536 5.931901 4.635907 3.411491 41 H 4.500375 3.799957 4.087675 2.679764 2.153255 42 H 2.703457 3.884261 6.092686 5.901012 7.097278 43 H 2.757725 3.450102 5.174725 5.348115 6.663706 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405002 0.000000 29 C 2.797841 2.434302 1.405914 0.000000 30 C 2.423064 2.797128 2.416423 1.387777 0.000000 31 C 3.726374 2.457302 1.432797 2.458799 3.726252 32 H 12.536549 13.790831 14.020664 13.024022 11.692855 33 H 9.514196 10.867743 11.434452 10.747356 9.378174 34 H 9.033223 10.318189 10.700715 9.871163 8.522480 35 H 11.304376 12.339641 12.260125 11.121200 9.967520 36 H 6.271160 7.347236 7.339355 6.243764 4.940555 37 H 2.888627 4.224995 5.278701 5.317530 4.327480 38 H 1.083842 2.130922 3.390913 3.881551 3.413563 39 H 2.149185 1.083940 2.161503 3.416393 3.881060 40 H 3.881958 3.416136 2.162026 1.084126 2.149110 41 H 3.402215 3.880291 3.400709 2.146141 1.083201 42 H 8.303159 9.456005 9.569452 8.548515 7.259051 43 H 7.674926 8.927162 9.288909 8.478284 7.151424 31 32 33 34 35 31 C 0.000000 32 H 15.383453 0.000000 33 H 12.854842 4.172122 0.000000 34 H 12.090509 5.300935 3.922998 0.000000 35 H 13.473889 6.237920 7.399341 4.269379 0.000000 36 H 8.660151 6.851438 5.457015 4.524114 5.862869 37 H 6.613216 10.725199 7.217141 7.074380 10.206521 38 H 4.586293 12.530292 9.239988 8.945737 11.577073 39 H 2.679969 14.669042 11.578941 11.128834 13.305375 40 H 2.681365 13.371437 11.379427 10.386552 11.243322 41 H 4.602078 10.956626 8.960852 7.974145 9.108298 42 H 10.895378 4.603951 3.842262 4.549815 6.150024 43 H 10.665914 5.145461 2.773931 4.544949 7.263678 36 37 38 39 40 36 H 0.000000 37 H 5.548935 0.000000 38 H 6.625684 2.214928 0.000000 39 H 8.347166 4.664192 2.451739 0.000000 40 H 6.567039 6.342598 4.965634 4.311599 0.000000 41 H 4.134677 4.814871 4.308564 4.964229 2.477324 42 H 2.688724 7.065783 8.475818 10.386994 8.886750 43 H 3.309932 6.004385 7.638339 9.747272 9.010903 41 42 43 41 H 0.000000 42 H 6.525074 0.000000 43 H 6.645974 1.781522 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099807 0.0578086 0.0546191 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7349731621 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000151 -0.000089 0.000051 Rot= 1.000000 0.000002 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3364 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2500 1745. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000913 -0.000000599 2 9 -0.000001284 0.000001678 -0.000000357 3 9 -0.000000307 -0.000000497 -0.000000573 4 8 -0.000002161 0.000001312 -0.000000064 5 1 -0.000000052 0.000000673 -0.000000777 6 7 -0.000002922 -0.000000022 -0.000000863 7 7 0.000000588 -0.000000339 0.000000767 8 7 -0.000001363 -0.000000557 -0.000000811 9 7 -0.000000076 0.000000403 0.000001260 10 7 0.000001622 -0.000000377 0.000001185 11 6 -0.000000013 -0.000001808 -0.000000994 12 6 0.000000153 -0.000000800 0.000000378 13 6 0.000000610 -0.000000384 -0.000001180 14 6 -0.000000342 -0.000002261 0.000000835 15 6 -0.000001761 0.000002834 -0.000002337 16 6 -0.000000218 0.000000538 0.000000778 17 6 0.000000716 0.000001629 0.000001196 18 6 0.000000073 0.000003080 0.000000499 19 6 0.000000876 0.000001150 0.000000507 20 6 0.000002922 0.000000365 0.000002096 21 6 -0.000000065 0.000000860 0.000001032 22 6 0.000000001 -0.000002324 -0.000001677 23 6 -0.000001419 -0.000000343 0.000000825 24 6 0.000000583 -0.000000462 -0.000001958 25 6 0.000000071 -0.000000572 0.000000385 26 6 -0.000000270 -0.000000819 0.000000505 27 6 0.000000347 -0.000001649 0.000000089 28 6 0.000000930 0.000000083 0.000000794 29 6 0.000001396 -0.000000001 0.000000262 30 6 0.000000995 0.000000110 0.000000504 31 6 0.000001589 -0.000001073 -0.000000829 32 1 -0.000000621 -0.000000312 0.000000011 33 1 -0.000001377 -0.000000686 -0.000000981 34 1 -0.000000818 0.000001513 0.000000035 35 1 0.000001363 0.000002405 0.000000873 36 1 0.000000741 -0.000000489 0.000000214 37 1 -0.000001195 0.000000041 -0.000000780 38 1 -0.000000755 -0.000000045 -0.000000273 39 1 -0.000000009 -0.000000469 -0.000000342 40 1 0.000002048 -0.000000509 0.000000537 41 1 0.000001286 -0.000000345 0.000000612 42 1 0.000000118 -0.000001449 -0.000000057 43 1 -0.000001011 -0.000000994 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001821 RMS 0.000000380 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= -2.53D-10 DEPred=-2.87D-10 R= 8.82D-01 Trust test= 8.82D-01 RLast= 3.59D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00026 0.00290 0.00499 0.00700 0.00967 Eigenvalues --- 0.01180 0.01491 0.01499 0.01599 0.01733 Eigenvalues --- 0.01753 0.01769 0.01950 0.02016 0.02018 Eigenvalues --- 0.02049 0.02083 0.02088 0.02097 0.02127 Eigenvalues --- 0.02130 0.02159 0.02163 0.02165 0.02241 Eigenvalues --- 0.02272 0.02320 0.02357 0.02415 0.02454 Eigenvalues --- 0.02514 0.03859 0.04677 0.04845 0.05406 Eigenvalues --- 0.05597 0.06492 0.06872 0.07108 0.07465 Eigenvalues --- 0.07851 0.08268 0.09458 0.11990 0.12880 Eigenvalues --- 0.14554 0.15781 0.15889 0.15981 0.16000 Eigenvalues --- 0.16003 0.16008 0.16023 0.16081 0.16139 Eigenvalues --- 0.16347 0.17495 0.19584 0.20810 0.22040 Eigenvalues --- 0.22659 0.22908 0.23113 0.23723 0.23826 Eigenvalues --- 0.23920 0.24078 0.24223 0.24870 0.24999 Eigenvalues --- 0.25025 0.25219 0.25422 0.25736 0.25791 Eigenvalues --- 0.26564 0.28292 0.31305 0.33148 0.33740 Eigenvalues --- 0.34438 0.34702 0.35025 0.35181 0.35299 Eigenvalues --- 0.35384 0.35402 0.35512 0.35589 0.35774 Eigenvalues --- 0.35927 0.36005 0.36332 0.37622 0.38957 Eigenvalues --- 0.39142 0.39660 0.40928 0.41375 0.41894 Eigenvalues --- 0.42447 0.42918 0.44678 0.44828 0.45067 Eigenvalues --- 0.45822 0.46105 0.46127 0.47151 0.47655 Eigenvalues --- 0.48312 0.49375 0.50555 0.50619 0.51100 Eigenvalues --- 0.52662 0.53154 0.54047 0.54865 0.58788 Eigenvalues --- 0.59414 0.65777 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.03280552D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60155482D-04 Quartic linear search produced a step of -0.13901. Iteration 1 RMS(Cart)= 0.00006503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38074 -0.00000 0.00000 -0.00001 -0.00001 3.38073 R2 3.19957 0.00000 -0.00000 0.00000 0.00000 3.19958 R3 2.56572 0.00000 -0.00000 0.00000 0.00000 2.56572 R4 2.61933 -0.00000 0.00000 -0.00001 -0.00001 2.61932 R5 1.83171 -0.00000 -0.00000 -0.00000 -0.00000 1.83170 R6 2.68129 -0.00000 -0.00000 -0.00000 -0.00000 2.68128 R7 2.57926 -0.00000 0.00000 -0.00000 -0.00000 2.57926 R8 2.50317 -0.00000 -0.00000 0.00000 0.00000 2.50317 R9 2.57743 -0.00000 -0.00000 -0.00000 -0.00000 2.57743 R10 2.50225 0.00000 -0.00000 0.00000 0.00000 2.50226 R11 2.55458 -0.00000 0.00000 -0.00000 -0.00000 2.55458 R12 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R13 2.54542 0.00000 -0.00000 0.00000 0.00000 2.54542 R14 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R15 2.19941 0.00000 0.00000 -0.00000 0.00000 2.19941 R16 2.04376 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94804 0.00000 -0.00000 0.00000 0.00000 2.94804 R19 2.05421 -0.00000 -0.00000 -0.00000 -0.00000 2.05421 R20 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R21 2.96789 0.00000 0.00000 0.00000 0.00000 2.96789 R22 2.80847 0.00000 0.00000 -0.00000 -0.00000 2.80847 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64331 -0.00000 -0.00000 -0.00000 -0.00000 2.64330 R25 2.62668 -0.00000 -0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R27 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R28 2.62462 -0.00000 0.00000 -0.00000 -0.00000 2.62462 R29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R30 2.59149 0.00000 -0.00000 0.00000 0.00000 2.59149 R31 2.61159 -0.00000 0.00000 0.00000 0.00000 2.61159 R32 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R33 2.66299 -0.00000 -0.00000 0.00000 -0.00000 2.66299 R34 2.04249 -0.00000 -0.00000 -0.00000 -0.00000 2.04249 R35 2.78835 0.00000 0.00000 0.00000 0.00000 2.78835 R36 2.65560 0.00000 -0.00000 0.00000 0.00000 2.65560 R37 2.65711 0.00000 -0.00000 0.00000 0.00000 2.65711 R38 2.62460 -0.00000 0.00000 -0.00000 -0.00000 2.62460 R39 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R40 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R41 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04835 R42 2.65679 0.00000 0.00000 -0.00000 -0.00000 2.65679 R43 2.70759 -0.00000 -0.00000 -0.00000 -0.00000 2.70759 R44 2.62252 -0.00000 -0.00000 -0.00000 -0.00000 2.62252 R45 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R46 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 0.00000 -0.00000 0.00000 0.00000 1.55061 A2 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A3 1.78925 0.00000 0.00000 -0.00000 -0.00000 1.78925 A4 1.78550 -0.00000 0.00000 -0.00000 -0.00000 1.78550 A5 1.91154 0.00000 -0.00000 0.00000 0.00000 1.91154 A6 2.11339 0.00000 0.00000 -0.00000 0.00000 2.11339 A7 2.25796 -0.00000 -0.00000 -0.00000 -0.00000 2.25796 A8 1.96363 -0.00000 0.00000 -0.00000 -0.00000 1.96363 A9 2.01089 -0.00000 -0.00000 0.00000 0.00000 2.01089 A10 2.15052 0.00000 0.00000 0.00000 0.00000 2.15052 A11 2.12175 -0.00000 -0.00000 -0.00000 -0.00000 2.12175 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.21431 -0.00000 0.00000 -0.00000 -0.00000 2.21431 A14 2.14129 0.00000 -0.00000 0.00000 0.00000 2.14130 A15 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A16 1.87675 0.00000 0.00000 0.00000 0.00000 1.87676 A17 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A18 1.91819 -0.00000 0.00000 -0.00000 0.00000 1.91819 A19 1.88421 -0.00000 -0.00000 -0.00000 -0.00000 1.88421 A20 1.91425 0.00000 -0.00000 0.00000 0.00000 1.91425 A21 1.83063 -0.00000 -0.00000 0.00000 0.00000 1.83063 A22 1.95419 -0.00000 -0.00000 0.00000 0.00000 1.95419 A23 1.95489 0.00000 0.00000 -0.00000 0.00000 1.95489 A24 1.93602 0.00000 0.00000 -0.00000 -0.00000 1.93602 A25 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A26 1.86614 0.00000 -0.00000 0.00000 0.00000 1.86614 A27 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A28 2.12933 0.00000 0.00000 -0.00000 -0.00000 2.12933 A29 2.05540 0.00000 -0.00000 0.00000 0.00000 2.05541 A30 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A31 2.13554 -0.00000 -0.00000 0.00000 0.00000 2.13554 A32 2.07323 0.00000 0.00000 -0.00000 -0.00000 2.07323 A33 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A34 2.08778 0.00000 0.00000 0.00000 0.00000 2.08778 A35 2.13241 -0.00000 -0.00000 0.00000 0.00000 2.13242 A36 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A37 2.06340 0.00000 -0.00000 0.00000 0.00000 2.06340 A38 2.14308 -0.00000 0.00000 -0.00000 -0.00000 2.14308 A39 2.07053 0.00000 -0.00000 0.00000 0.00000 2.07053 A40 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04336 A41 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A42 2.15622 -0.00000 0.00000 -0.00000 -0.00000 2.15622 A43 2.23714 -0.00000 0.00000 -0.00000 -0.00000 2.23714 A44 2.03564 0.00000 -0.00000 0.00000 0.00000 2.03565 A45 2.01040 0.00000 0.00000 -0.00000 -0.00000 2.01040 A46 1.96168 -0.00000 -0.00000 0.00000 0.00000 1.96168 A47 2.19348 0.00000 -0.00000 0.00000 0.00000 2.19348 A48 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A49 1.95371 -0.00000 0.00000 -0.00000 -0.00000 1.95371 A50 2.09840 0.00000 0.00000 -0.00000 -0.00000 2.09840 A51 2.23106 0.00000 -0.00000 0.00000 0.00000 2.23106 A52 1.99510 0.00000 0.00000 0.00000 0.00000 1.99510 A53 2.10072 0.00000 0.00000 -0.00000 -0.00000 2.10071 A54 2.18734 -0.00000 -0.00000 0.00000 0.00000 2.18734 A55 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A56 2.08328 -0.00000 -0.00000 -0.00000 -0.00000 2.08328 A57 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07793 A58 2.10631 0.00000 -0.00000 0.00000 0.00000 2.10631 A59 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A61 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09062 A62 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A63 2.09447 0.00000 -0.00000 0.00000 0.00000 2.09447 A64 2.09436 0.00000 0.00000 -0.00000 0.00000 2.09436 A65 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09011 -0.00000 -0.00000 0.00000 0.00000 2.09011 A68 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A71 2.08044 -0.00000 -0.00000 0.00000 0.00000 2.08044 A72 2.09571 -0.00000 0.00000 -0.00000 -0.00000 2.09571 A73 3.14198 0.00000 -0.00000 0.00000 0.00000 3.14198 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00685 0.00000 -0.00000 0.00000 0.00000 -0.00685 D2 3.08614 -0.00000 -0.00000 0.00000 0.00000 3.08614 D3 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D4 3.13771 0.00000 -0.00000 0.00001 0.00001 3.13772 D5 -2.91245 0.00000 -0.00000 0.00003 0.00003 -2.91242 D6 -0.81142 0.00000 -0.00000 0.00002 0.00002 -0.81140 D7 1.28476 0.00000 -0.00000 0.00003 0.00002 1.28479 D8 0.00204 -0.00000 -0.00000 -0.00000 -0.00001 0.00204 D9 3.13616 -0.00000 -0.00000 -0.00000 -0.00000 3.13616 D10 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00320 0.00000 0.00000 0.00001 0.00001 -0.00319 D13 -3.12101 0.00000 0.00000 0.00001 0.00001 -3.12100 D14 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D15 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13356 D16 0.00478 -0.00000 -0.00000 -0.00001 -0.00001 0.00477 D17 -3.13708 -0.00000 -0.00000 -0.00000 -0.00001 -3.13709 D18 3.12003 -0.00000 -0.00000 -0.00002 -0.00002 3.12001 D19 -0.02183 -0.00000 0.00000 -0.00001 -0.00001 -0.02185 D20 1.78853 0.00000 -0.00001 0.00000 -0.00000 1.78853 D21 -0.32747 0.00000 -0.00001 0.00000 -0.00001 -0.32748 D22 -2.40253 -0.00000 -0.00001 0.00000 -0.00001 -2.40254 D23 -1.32406 0.00000 -0.00001 0.00001 0.00000 -1.32406 D24 2.84312 -0.00000 -0.00001 0.00001 -0.00000 2.84311 D25 0.76806 -0.00000 -0.00001 0.00001 -0.00000 0.76805 D26 0.01028 -0.00000 0.00000 -0.00000 -0.00000 0.01028 D27 -3.08482 0.00000 0.00000 -0.00001 -0.00000 -3.08483 D28 -0.00913 -0.00000 -0.00000 0.00000 0.00000 -0.00913 D29 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D30 1.13042 -0.00000 -0.00001 -0.00001 -0.00002 1.13040 D31 -0.98262 -0.00000 -0.00001 -0.00001 -0.00002 -0.98264 D32 -3.04573 -0.00000 -0.00001 -0.00001 -0.00002 -3.04575 D33 -3.06054 -0.00000 -0.00001 -0.00001 -0.00001 -3.06056 D34 1.10961 0.00000 -0.00001 -0.00001 -0.00001 1.10959 D35 -0.95351 -0.00000 -0.00001 -0.00001 -0.00001 -0.95352 D36 -0.97327 -0.00000 -0.00001 -0.00001 -0.00001 -0.97328 D37 -3.08630 0.00000 -0.00001 -0.00001 -0.00001 -3.08631 D38 1.13377 -0.00000 -0.00001 -0.00001 -0.00001 1.13376 D39 -0.03724 0.00000 0.00000 0.00000 0.00001 -0.03723 D40 -3.12842 0.00000 0.00000 0.00000 0.00000 -3.12841 D41 2.00126 -0.00000 0.00000 0.00000 0.00001 2.00127 D42 -1.08992 -0.00000 0.00000 0.00000 0.00000 -1.08992 D43 -2.18450 0.00000 0.00000 0.00000 0.00001 -2.18449 D44 1.00751 0.00000 0.00000 -0.00000 0.00000 1.00751 D45 0.12777 -0.00000 -0.00000 -0.00001 -0.00002 0.12775 D46 -3.01572 -0.00000 -0.00000 -0.00001 -0.00001 -3.01573 D47 -1.90299 0.00000 -0.00000 -0.00001 -0.00002 -1.90301 D48 1.23671 0.00000 -0.00000 -0.00001 -0.00001 1.23669 D49 2.27459 -0.00000 -0.00000 -0.00001 -0.00001 2.27458 D50 -0.86890 -0.00000 -0.00000 -0.00001 -0.00001 -0.86891 D51 -3.11229 -0.00000 0.00000 -0.00000 -0.00000 -3.11229 D52 -0.02195 -0.00000 0.00000 -0.00001 -0.00001 -0.02196 D53 -0.01901 0.00000 0.00000 -0.00000 -0.00000 -0.01901 D54 3.07133 0.00000 0.00000 -0.00001 -0.00001 3.07132 D55 0.04769 -0.00000 -0.00000 -0.00000 -0.00000 0.04768 D56 -3.13270 -0.00000 -0.00000 0.00000 0.00000 -3.13270 D57 -3.04465 -0.00000 -0.00000 -0.00001 -0.00001 -3.04466 D58 0.05814 -0.00000 -0.00000 0.00000 0.00000 0.05814 D59 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D60 -0.04528 -0.00000 -0.00000 0.00000 0.00000 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-3.09209 -0.00000 0.00002 -0.00011 -0.00010 -3.09219 D80 0.04962 -0.00000 0.00002 -0.00011 -0.00010 0.04952 D81 0.05863 0.00000 0.00002 -0.00012 -0.00010 0.05853 D82 -3.08285 -0.00000 0.00002 -0.00011 -0.00010 -3.08294 D83 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D84 0.00636 -0.00000 0.00000 -0.00001 -0.00001 0.00635 D85 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00203 D86 -3.13535 0.00000 0.00000 -0.00001 -0.00001 -3.13536 D87 3.13958 0.00000 -0.00000 0.00000 0.00000 3.13958 D88 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D89 -0.00190 -0.00000 -0.00000 0.00000 0.00000 -0.00190 D90 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14085 D91 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00066 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13682 -0.00000 -0.00000 0.00001 0.00001 3.13683 D94 -0.00341 -0.00000 -0.00000 0.00001 0.00001 -0.00340 D95 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 D96 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13936 -0.00000 -0.00000 0.00000 0.00000 3.13936 D98 -0.00188 -0.00000 -0.00000 0.00000 0.00000 -0.00188 D99 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D100 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D106 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-8.804454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176331 5.334367 7.729572 2 9 0 -0.349796 7.449380 1.365938 3 9 0 2.901603 10.173294 4.808838 4 8 0 2.669700 5.922739 5.014146 5 1 0 1.721511 5.726658 4.969146 6 7 0 5.256999 6.049676 1.668703 7 7 0 4.960354 8.130084 2.528969 8 7 0 4.756521 7.180323 3.486404 9 7 0 1.852913 7.721153 8.754182 10 7 0 -0.050001 9.151005 15.999939 11 6 0 5.256466 7.399304 1.465195 12 6 0 4.935158 5.952425 2.949947 13 6 0 4.376194 7.547727 4.836376 14 6 0 2.857186 7.325632 5.113865 15 6 0 1.976879 8.111154 4.077230 16 6 0 1.169226 7.414510 3.167995 17 6 0 0.428859 8.137360 2.239886 18 6 0 0.422631 9.535462 2.218512 19 6 0 1.248243 10.224499 3.097488 20 6 0 2.010139 9.506368 3.983167 21 6 0 2.501253 7.840640 6.461756 22 6 0 2.169031 7.118059 7.591984 23 6 0 1.760577 5.492962 9.363196 24 6 0 1.630243 6.843275 9.744624 25 6 0 1.271785 7.317590 11.095076 26 6 0 1.090523 6.424429 12.164761 27 6 0 0.750707 6.891154 13.427961 28 6 0 0.586598 8.270077 13.641670 29 6 0 0.767376 9.172518 12.578884 30 6 0 1.106684 8.695621 11.320567 31 6 0 0.235440 8.755932 14.943032 32 1 0 5.486262 7.854738 0.511552 33 1 0 4.821577 5.043928 3.522223 34 1 0 1.136973 6.332995 3.132166 35 1 0 -0.266203 10.037392 1.539637 36 1 0 2.500482 8.917596 6.585909 37 1 0 1.622633 4.614347 9.977379 38 1 0 1.216317 5.357142 12.024095 39 1 0 0.613387 6.195462 14.247766 40 1 0 0.641075 10.236439 12.744561 41 1 0 1.246527 9.386213 10.497859 42 1 0 4.628037 8.596248 4.973616 43 1 0 4.940602 6.938119 5.545223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165922 0.000000 3 F 5.698415 5.463046 0.000000 4 O 2.821903 4.975682 4.261825 0.000000 5 H 2.825015 4.499021 4.603357 0.969296 0.000000 6 N 6.836397 5.786795 5.693204 4.231102 4.847365 7 N 6.527870 5.478476 3.689305 4.036777 4.713918 8 N 5.298058 5.535634 3.761307 2.875820 3.677357 9 N 2.617475 7.714398 4.762194 4.229575 4.280394 10 N 9.376686 14.735650 11.618855 11.768863 11.685153 11 C 7.279672 5.607364 4.941695 4.633212 5.250840 12 C 5.553192 5.716704 5.040492 3.064980 3.802061 13 C 4.255460 5.864180 3.011442 2.363115 3.221997 14 C 3.357175 4.934269 2.864297 1.418874 1.966575 15 C 4.592378 3.633521 2.375455 2.479309 2.558623 16 C 5.113634 2.357128 3.647518 2.808038 2.529429 17 C 6.406800 1.357721 4.105972 4.197908 3.864103 18 C 7.148178 2.382281 3.641692 5.090840 4.874429 19 C 6.799334 3.640506 2.380113 4.919274 4.894656 20 C 5.609703 4.080488 1.386085 3.786863 3.916844 21 C 2.827426 5.852258 2.886814 2.408795 2.702740 22 C 1.789006 6.724427 4.197264 2.885258 3.002591 23 C 1.693142 8.499258 6.629452 4.463793 4.400434 24 C 2.575937 8.630776 6.088298 4.930039 4.905135 25 C 4.009737 9.864229 7.094233 6.393551 6.345103 26 C 4.694477 10.942560 8.452432 7.340081 7.256852 27 C 6.076810 12.124979 9.470379 8.684045 8.593606 28 C 6.789591 12.338719 9.327401 9.180604 9.108770 29 C 6.342900 11.399449 8.119735 8.450158 8.407880 30 C 5.033629 10.137509 6.914323 7.064194 7.037990 31 C 8.216335 13.652364 10.574461 10.608269 10.529164 32 H 8.331130 5.912179 5.524747 5.651459 6.210653 33 H 4.978300 6.097447 5.626018 2.762013 3.488569 34 H 4.818057 2.564441 4.546762 2.461587 2.020848 35 H 8.148602 2.595181 4.554244 6.133686 5.856190 36 H 3.775258 6.125997 2.212613 3.386480 3.660984 37 H 2.424386 9.278190 7.697498 5.238504 5.131219 38 H 4.400577 10.973900 8.837163 7.181338 7.082660 39 H 6.758042 12.978503 10.495353 9.463749 9.356309 40 H 7.178958 11.756810 8.251646 9.081995 9.053317 41 H 4.994537 9.470562 5.976933 6.640194 6.647151 42 H 4.924025 6.253757 2.344099 3.314269 4.084417 43 H 3.870995 6.761370 3.894373 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270716 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036520 6.969698 6.039282 0.000000 10 N 15.593807 14.408781 13.548978 7.626700 0.000000 11 C 1.364885 1.324136 2.093605 8.050906 15.571957 12 C 1.324622 2.218119 1.351825 6.805717 14.331261 13 C 3.613050 2.450410 1.449848 4.663285 12.115562 14 C 4.388201 3.428140 2.505438 3.796960 11.414479 15 C 4.561785 3.361338 2.990306 4.694821 12.138390 16 C 4.562953 3.910633 3.609004 5.636217 13.006180 17 C 5.291088 4.540712 4.604170 6.681108 13.805645 18 C 5.985324 4.760504 5.092821 6.931984 13.794888 19 C 5.961602 4.299949 4.661145 6.215348 13.011958 20 C 5.277079 3.565476 3.633163 5.096498 12.197265 21 C 5.811630 4.647340 3.791434 2.385338 9.960065 22 C 6.764780 5.869395 4.853326 1.346980 8.930323 23 C 8.469954 7.993725 6.808786 2.311766 7.791395 24 C 8.888401 8.050540 7.003752 1.342098 6.875886 25 C 10.312422 9.361831 8.369834 2.445477 5.400575 26 C 11.298991 10.522990 9.451180 3.727570 4.841859 27 C 12.621208 11.749216 10.722160 4.873188 3.516124 28 C 13.042039 11.943260 11.032011 5.078623 2.596675 29 C 12.204135 10.939311 10.126960 4.232399 3.517412 30 C 10.834418 9.615757 8.774483 2.844781 4.841675 31 C 14.448103 13.297573 12.416805 6.479880 1.163879 32 H 2.156341 2.102942 3.136415 9.008885 16.499110 33 H 2.153290 3.245021 2.137685 6.584367 14.010487 34 H 4.381394 4.267507 3.734244 5.834948 13.226098 35 H 6.813538 5.650974 6.097582 7.867990 14.489056 36 H 6.324735 4.809356 4.208891 2.559732 9.756198 37 H 9.181660 8.887046 7.651029 3.346862 7.723354 38 H 11.137364 10.576598 9.420680 4.084866 5.639529 39 H 13.409594 12.647888 11.573350 5.834691 3.499346 40 H 12.708673 11.289429 10.582543 4.870148 3.500463 41 H 10.255260 8.881079 8.145337 2.486069 5.657667 42 H 4.219369 2.510785 2.057463 4.770721 11.990479 43 H 3.989592 3.243294 2.081174 4.521547 11.794239 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487373 2.532991 0.000000 14 C 4.367467 3.299426 1.560036 0.000000 15 C 4.252663 3.831748 2.578850 1.570540 0.000000 16 C 4.427785 4.045674 3.617442 2.577503 1.401544 17 C 4.944761 5.058148 4.761395 3.849082 2.402683 18 C 5.338222 5.808274 5.141495 4.381036 2.810547 19 C 5.168361 5.644974 4.469108 3.880451 2.440703 20 C 4.617201 4.717393 3.187861 2.598380 1.398776 21 C 5.722901 4.671408 2.498612 1.486180 2.456442 22 C 6.866506 5.527990 3.556622 2.580255 3.657411 23 C 8.844988 7.170694 5.617438 4.755843 5.902809 24 C 9.055805 7.608135 5.668104 4.814767 5.817820 25 C 10.422043 9.034773 6.990110 6.187766 7.097680 26 C 11.523288 9.995840 8.109418 7.324506 8.308960 27 C 12.793273 11.321644 9.348292 8.587794 9.509367 28 C 13.070289 11.772614 9.613326 8.875303 9.666264 29 C 12.116530 10.975238 8.695398 7.968990 8.652602 30 C 10.771698 9.604667 7.352012 6.592744 7.318796 31 C 14.446564 13.182605 10.988634 10.272868 11.023338 32 H 1.081508 3.141381 4.475557 5.326657 5.009548 33 H 3.157259 1.079707 2.862581 3.405632 4.219978 34 H 4.570123 3.821551 3.856483 2.805636 2.181843 35 H 6.120860 6.762403 6.214401 5.466654 3.896305 36 H 6.010189 5.285841 2.907869 2.197385 2.686629 37 H 9.665299 7.883406 6.528149 5.703416 6.867671 38 H 11.488412 9.824679 8.151490 7.370121 8.444863 39 H 13.652895 12.098657 10.225536 9.473123 10.438812 40 H 12.513004 11.520694 9.149845 8.462355 9.023515 41 H 10.080498 9.075675 6.725119 5.985616 6.586627 42 H 3.759870 3.343555 1.087040 2.184044 2.840327 43 H 4.118141 2.776163 1.092081 2.162605 3.509226 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398279 0.000000 19 C 2.811984 2.400629 1.388887 0.000000 20 C 2.397397 2.722803 2.373823 1.371359 0.000000 21 C 3.578372 4.712435 5.019782 4.309421 3.026424 22 C 4.545237 5.719452 6.145564 5.540606 4.330453 23 C 6.513261 7.714134 8.317357 7.868229 6.716727 24 C 6.617469 7.709674 8.083846 7.467464 6.358520 25 C 7.928337 8.932913 9.188765 8.509529 7.477644 26 C 9.051423 10.093318 10.442819 9.832641 8.791047 27 C 10.281827 11.261866 11.521794 10.866342 9.880771 28 C 10.524701 11.403648 11.494200 10.744176 9.840811 29 C 9.582115 10.396203 10.372458 9.551689 8.691505 30 C 8.252854 9.123040 9.166279 8.365197 7.437135 31 C 11.887929 12.719668 12.749749 11.979122 11.127953 32 H 5.087954 5.352040 5.601687 5.501239 5.182993 33 H 4.368615 5.523556 6.420612 6.307727 5.294338 34 H 1.082589 2.133851 3.406001 3.893248 3.399547 35 H 3.404632 2.140930 1.089632 2.180701 3.381503 36 H 3.964045 4.877325 4.875795 3.930035 2.713181 37 H 7.376599 8.585192 9.265927 8.885205 7.746780 38 H 9.092057 10.201983 10.688207 10.167423 9.083102 39 H 11.160483 12.165287 12.485790 11.872863 10.875431 40 H 9.997642 10.714446 10.551625 9.666168 8.897716 41 H 7.590816 8.391801 8.321578 7.447698 6.560392 42 H 4.076781 5.031596 5.114505 4.194528 2.943246 43 H 4.483463 5.720075 6.182658 5.515905 4.198039 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539862 2.235991 1.409191 0.000000 25 C 4.822119 3.621673 2.562732 1.475530 0.000000 26 C 6.043184 4.749167 3.027436 2.514715 1.405282 27 C 7.245270 6.010137 4.415551 3.787195 2.428110 28 C 7.443218 6.358454 5.234113 4.279244 2.803900 29 C 6.496113 5.572666 4.986605 3.768679 2.428348 30 C 5.126779 4.185643 3.809974 2.487749 1.406084 31 C 8.826307 7.775557 6.641354 5.712020 4.236696 32 H 6.656981 7.853613 9.889910 10.056916 11.404443 33 H 4.674008 5.282138 6.609714 7.220841 8.667103 34 H 3.901336 4.644507 6.318250 6.650436 8.024683 35 H 6.059025 7.147291 9.271880 9.006703 10.053315 36 H 1.084089 2.088153 4.470896 3.877835 4.939869 37 H 4.851860 3.501033 1.080839 2.241060 2.946161 38 H 6.225628 4.863342 2.719384 2.752438 2.170140 39 H 8.178790 6.897148 5.066416 4.661753 3.410588 40 H 6.976658 6.213533 5.931905 4.635908 3.411491 41 H 4.500362 3.799953 4.087678 2.679764 2.153255 42 H 2.703463 3.884276 6.092711 5.901034 7.097300 43 H 2.757717 3.450104 5.174743 5.348126 6.663715 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405002 0.000000 29 C 2.797841 2.434303 1.405914 0.000000 30 C 2.423064 2.797128 2.416423 1.387776 0.000000 31 C 3.726373 2.457302 1.432797 2.458799 3.726252 32 H 12.536569 13.790851 14.020671 13.024014 11.692843 33 H 9.514201 10.867744 11.434435 10.747321 9.378137 34 H 9.033177 10.318146 10.700696 9.871169 8.522490 35 H 11.304312 12.339577 12.260093 11.121208 9.967535 36 H 6.271161 7.347234 7.339346 6.243748 4.940539 37 H 2.888629 4.224999 5.278708 5.317539 4.327488 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083940 2.161503 3.416393 3.881060 40 H 3.881957 3.416136 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303214 9.456054 9.569471 8.548502 7.259034 43 H 7.674977 8.927205 9.288914 8.478252 7.151387 31 32 33 34 35 31 C 0.000000 32 H 15.383461 0.000000 33 H 12.854824 4.172121 0.000000 34 H 12.090489 5.300908 3.923027 0.000000 35 H 13.473855 6.237932 7.399380 4.269380 0.000000 36 H 8.660141 6.851449 5.457010 4.524120 5.862879 37 H 6.613224 10.725187 7.217120 7.074359 10.206498 38 H 4.586292 12.530326 9.240013 8.945669 11.576980 39 H 2.679970 14.669072 11.578954 11.128775 13.305286 40 H 2.681365 13.371418 11.379380 10.386574 11.243357 41 H 4.602077 10.956600 8.960799 7.974182 9.108354 42 H 10.895395 4.603955 3.842262 4.549811 6.150016 43 H 10.665918 5.145461 2.773924 4.544955 7.263679 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625691 2.214923 0.000000 39 H 8.347167 4.664194 2.451737 0.000000 40 H 6.567018 6.342608 4.965633 4.311599 0.000000 41 H 4.134653 4.814879 4.308564 4.964229 2.477322 42 H 2.688725 7.065807 8.475901 10.387061 8.886713 43 H 3.309916 6.004402 7.638428 9.747338 9.010844 41 42 43 41 H 0.000000 42 H 6.525021 0.000000 43 H 6.645898 1.781522 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099794 0.0578087 0.0546193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7351842750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000079 -0.000045 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2787 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3019 857. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001087 0.000000209 -0.000000261 2 9 -0.000000921 0.000002178 0.000000105 3 9 0.000001210 0.000000173 0.000000429 4 8 -0.000002077 0.000000700 -0.000000046 5 1 -0.000000266 0.000000650 -0.000000448 6 7 -0.000001487 -0.000000064 -0.000000304 7 7 -0.000000143 -0.000000986 0.000000028 8 7 -0.000000778 -0.000000476 0.000000467 9 7 0.000000156 -0.000000107 0.000000774 10 7 0.000001636 -0.000000420 0.000001100 11 6 -0.000000273 -0.000000973 -0.000001423 12 6 -0.000001299 -0.000000914 -0.000000774 13 6 0.000000417 -0.000000940 -0.000000767 14 6 0.000000218 -0.000001151 0.000000122 15 6 -0.000000811 0.000001564 -0.000000986 16 6 -0.000000462 0.000001331 -0.000000026 17 6 0.000000102 0.000001374 0.000000324 18 6 0.000000619 0.000002580 0.000000604 19 6 0.000001261 0.000001277 0.000000714 20 6 0.000000543 0.000000192 0.000000748 21 6 -0.000000257 0.000000376 0.000000869 22 6 -0.000000055 -0.000000961 -0.000001241 23 6 -0.000001152 -0.000000041 0.000000151 24 6 0.000000217 -0.000000476 -0.000001236 25 6 0.000000078 -0.000000623 0.000000576 26 6 -0.000000072 -0.000000629 -0.000000148 27 6 0.000000253 -0.000001052 0.000000287 28 6 0.000000934 -0.000000143 0.000000764 29 6 0.000001391 -0.000000056 0.000000339 30 6 0.000000988 -0.000000212 0.000000398 31 6 0.000001552 -0.000001020 -0.000000635 32 1 -0.000000526 -0.000000364 -0.000000150 33 1 -0.000001595 -0.000000526 -0.000000775 34 1 -0.000000867 0.000001473 0.000000172 35 1 0.000000984 0.000002224 0.000000798 36 1 0.000000737 -0.000000296 0.000000011 37 1 -0.000001269 -0.000000139 -0.000000681 38 1 -0.000000728 -0.000000238 -0.000000276 39 1 -0.000000021 -0.000000490 -0.000000283 40 1 0.000002018 -0.000000506 0.000000600 41 1 0.000001298 -0.000000290 0.000000497 42 1 0.000000262 -0.000001227 -0.000000015 43 1 -0.000000727 -0.000000982 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000901 RMS 0.000000205 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -1.22D-10 DEPred=-8.80D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.15D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00273 0.00504 0.00700 0.00960 Eigenvalues --- 0.01184 0.01490 0.01502 0.01599 0.01733 Eigenvalues --- 0.01754 0.01769 0.01948 0.02016 0.02018 Eigenvalues --- 0.02027 0.02083 0.02088 0.02110 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02169 0.02242 Eigenvalues --- 0.02274 0.02327 0.02364 0.02415 0.02447 Eigenvalues --- 0.02515 0.03881 0.04696 0.04819 0.05432 Eigenvalues --- 0.05636 0.06493 0.06847 0.07112 0.07513 Eigenvalues --- 0.07837 0.08268 0.09438 0.11734 0.12898 Eigenvalues --- 0.14783 0.15782 0.15886 0.15982 0.16000 Eigenvalues --- 0.16003 0.16008 0.16028 0.16119 0.16147 Eigenvalues --- 0.16302 0.17524 0.19435 0.20130 0.22044 Eigenvalues --- 0.22649 0.22913 0.23085 0.23699 0.23787 Eigenvalues --- 0.23945 0.24101 0.24252 0.24898 0.24980 Eigenvalues --- 0.25009 0.25220 0.25375 0.25782 0.25799 Eigenvalues --- 0.26560 0.28298 0.31316 0.33180 0.33809 Eigenvalues --- 0.34438 0.34669 0.35025 0.35193 0.35288 Eigenvalues --- 0.35384 0.35402 0.35517 0.35587 0.35783 Eigenvalues --- 0.35932 0.36006 0.36346 0.37083 0.38961 Eigenvalues --- 0.39189 0.39649 0.40881 0.41413 0.41903 Eigenvalues --- 0.42413 0.43205 0.44771 0.44816 0.45273 Eigenvalues --- 0.45842 0.46117 0.46131 0.46798 0.47720 Eigenvalues --- 0.48155 0.49402 0.50570 0.50628 0.51134 Eigenvalues --- 0.52483 0.53095 0.54065 0.54880 0.58456 Eigenvalues --- 0.58983 0.65738 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.19691039D-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: 0.13673 0.86327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 -0.00000 0.00001 -0.00001 -0.00000 3.38073 R2 3.19958 0.00000 -0.00000 0.00000 0.00000 3.19958 R3 2.56572 0.00000 -0.00000 0.00000 0.00000 2.56572 R4 2.61932 0.00000 0.00001 -0.00001 -0.00000 2.61932 R5 1.83170 -0.00000 0.00000 -0.00000 -0.00000 1.83170 R6 2.68128 -0.00000 0.00000 -0.00000 -0.00000 2.68128 R7 2.57926 -0.00000 0.00000 -0.00000 -0.00000 2.57926 R8 2.50317 0.00000 -0.00000 0.00000 -0.00000 2.50317 R9 2.57743 0.00000 0.00000 -0.00000 -0.00000 2.57743 R10 2.50226 0.00000 -0.00000 0.00000 0.00000 2.50226 R11 2.55458 0.00000 0.00000 -0.00000 -0.00000 2.55458 R12 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R13 2.54542 0.00000 -0.00000 0.00000 0.00000 2.54543 R14 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R15 2.19941 0.00000 -0.00000 0.00000 0.00000 2.19941 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94804 0.00000 -0.00000 0.00000 0.00000 2.94804 R19 2.05421 -0.00000 0.00000 -0.00000 -0.00000 2.05421 R20 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R21 2.96789 0.00000 -0.00000 0.00001 0.00000 2.96789 R22 2.80847 0.00000 0.00000 -0.00000 0.00000 2.80847 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R25 2.62668 -0.00000 0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64237 R28 2.62462 0.00000 0.00000 -0.00000 -0.00000 2.62461 R29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R30 2.59149 -0.00000 -0.00000 0.00000 0.00000 2.59149 R31 2.61159 -0.00000 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1.78925 A4 1.78550 0.00000 0.00000 -0.00000 0.00000 1.78550 A5 1.91154 -0.00000 -0.00000 0.00000 0.00000 1.91154 A6 2.11339 0.00000 -0.00000 0.00000 0.00000 2.11339 A7 2.25796 0.00000 0.00000 -0.00000 -0.00000 2.25796 A8 1.96363 -0.00000 0.00000 -0.00000 -0.00000 1.96363 A9 2.01089 -0.00000 -0.00000 0.00000 -0.00000 2.01089 A10 2.15052 0.00000 -0.00000 0.00000 0.00000 2.15052 A11 2.12175 0.00000 0.00000 -0.00000 -0.00000 2.12175 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.21431 0.00000 0.00000 -0.00000 -0.00000 2.21431 A14 2.14130 -0.00000 -0.00000 0.00000 0.00000 2.14130 A15 1.96597 0.00000 -0.00000 0.00000 0.00000 1.96597 A16 1.87676 -0.00000 -0.00000 0.00000 0.00000 1.87676 A17 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A18 1.91819 -0.00000 -0.00000 -0.00000 -0.00000 1.91819 A19 1.88421 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A20 1.91425 -0.00000 -0.00000 0.00000 -0.00000 1.91425 A21 1.83063 -0.00000 -0.00000 0.00000 0.00000 1.83063 A22 1.95419 0.00000 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-0.00001 -0.00341 D95 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D96 3.14107 -0.00000 0.00000 -0.00000 0.00000 3.14107 D97 3.13936 -0.00000 -0.00000 -0.00000 -0.00000 3.13936 D98 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D99 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.846520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176289 5.334371 7.729561 2 9 0 -0.349788 7.449419 1.365925 3 9 0 2.901625 10.173299 4.808841 4 8 0 2.669678 5.922744 5.014142 5 1 0 1.721487 5.726673 4.969134 6 7 0 5.257001 6.049644 1.668718 7 7 0 4.960352 8.130056 2.528971 8 7 0 4.756521 7.180302 3.486411 9 7 0 1.852906 7.721158 8.754180 10 7 0 -0.049980 9.150991 15.999950 11 6 0 5.256465 7.399270 1.465201 12 6 0 4.935161 5.952401 2.949963 13 6 0 4.376191 7.547713 4.836381 14 6 0 2.857179 7.325634 5.113864 15 6 0 1.976884 8.111169 4.077226 16 6 0 1.169227 7.414533 3.167988 17 6 0 0.428872 8.137391 2.239876 18 6 0 0.422661 9.535494 2.218501 19 6 0 1.248276 10.224521 3.097482 20 6 0 2.010160 9.506382 3.983165 21 6 0 2.501247 7.840644 6.461755 22 6 0 2.169013 7.118063 7.591979 23 6 0 1.760538 5.492965 9.363186 24 6 0 1.630227 6.843279 9.744619 25 6 0 1.271779 7.317591 11.095075 26 6 0 1.090621 6.424435 12.164781 27 6 0 0.750811 6.891156 13.427984 28 6 0 0.586606 8.270070 13.641676 29 6 0 0.767283 9.172507 12.578869 30 6 0 1.106585 8.695614 11.320548 31 6 0 0.235456 8.755920 14.943040 32 1 0 5.486259 7.854699 0.511556 33 1 0 4.821583 5.043908 3.522245 34 1 0 1.136963 6.333019 3.132159 35 1 0 -0.266163 10.037432 1.539622 36 1 0 2.500490 8.917600 6.585911 37 1 0 1.622575 4.614352 9.977366 38 1 0 1.216498 5.357156 12.024130 39 1 0 0.613573 6.195468 14.247807 40 1 0 0.640908 10.236422 12.744531 41 1 0 1.246350 9.386202 10.497824 42 1 0 4.628044 8.596231 4.973622 43 1 0 4.940589 6.938100 5.545231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165916 0.000000 3 F 5.698416 5.463046 0.000000 4 O 2.821900 4.975681 4.261826 0.000000 5 H 2.825014 4.499016 4.603358 0.969296 0.000000 6 N 6.836390 5.786808 5.693215 4.231100 4.847361 7 N 6.527864 5.478460 3.689309 4.036767 4.713904 8 N 5.298055 5.535637 3.761314 2.875818 3.677354 9 N 2.617475 7.714403 4.762196 4.229574 4.280399 10 N 9.376683 14.735668 11.618865 11.768861 11.685160 11 C 7.279664 5.607356 4.941704 4.633204 5.250828 12 C 5.553188 5.716724 5.040503 3.064985 3.802065 13 C 4.255461 5.864180 3.011446 2.363115 3.221997 14 C 3.357173 4.934269 2.864299 1.418873 1.966575 15 C 4.592377 3.633520 2.375455 2.479310 2.558622 16 C 5.113629 2.357128 3.647518 2.808037 2.529425 17 C 6.406796 1.357722 4.105972 4.197907 3.864099 18 C 7.148177 2.382282 3.641692 5.090840 4.874428 19 C 6.799334 3.640506 2.380113 4.919274 4.894655 20 C 5.609702 4.080489 1.386084 3.786864 3.916844 21 C 2.827426 5.852259 2.886816 2.408794 2.702742 22 C 1.789005 6.724426 4.197267 2.885255 3.002593 23 C 1.693143 8.499257 6.629454 4.463791 4.400437 24 C 2.575936 8.630781 6.088300 4.930036 4.905140 25 C 4.009736 9.864239 7.094238 6.393549 6.345110 26 C 4.694475 10.942608 8.452431 7.340079 7.256873 27 C 6.076808 12.125026 9.470380 8.684043 8.593625 28 C 6.789589 12.338734 9.327409 9.180602 9.108777 29 C 6.342899 11.399429 8.119750 8.450157 8.407874 30 C 5.033628 10.137482 6.914337 7.064193 7.037982 31 C 8.216332 13.652381 10.574470 10.608267 10.529171 32 H 8.331120 5.912161 5.524754 5.651448 6.210636 33 H 4.978299 6.097482 5.626031 2.762030 3.488588 34 H 4.818050 2.564442 4.546762 2.461585 2.020841 35 H 8.148601 2.595183 4.554243 6.133686 5.856189 36 H 3.775258 6.126001 2.212616 3.386479 3.660987 37 H 2.424387 9.278186 7.697500 5.238502 5.131221 38 H 4.400573 10.973976 8.837154 7.181334 7.082693 39 H 6.758039 12.978572 10.495352 9.463747 9.356336 40 H 7.178956 11.756765 8.251667 9.081995 9.053303 41 H 4.994537 9.470499 5.976954 6.640193 6.647129 42 H 4.924027 6.253756 2.344103 3.314268 4.084416 43 H 3.870995 6.761371 3.894375 2.543628 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270716 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036516 6.969695 6.039279 0.000000 10 N 15.593800 14.408783 13.548975 7.626702 0.000000 11 C 1.364885 1.324137 2.093605 8.050903 15.571956 12 C 1.324622 2.218119 1.351825 6.805714 14.331252 13 C 3.613049 2.450410 1.449848 4.663283 12.115559 14 C 4.388203 3.428135 2.505439 3.796960 11.414481 15 C 4.561794 3.361328 2.990310 4.694825 12.138400 16 C 4.562962 3.910619 3.609007 5.636221 13.006192 17 C 5.291100 4.540698 4.604173 6.681114 13.805663 18 C 5.985337 4.760492 5.092825 6.931992 13.794911 19 C 5.961614 4.299941 4.661150 6.215355 13.011980 20 C 5.277090 3.565471 3.633168 5.096503 12.197279 21 C 5.811631 4.647337 3.791435 2.385338 9.960068 22 C 6.764777 5.869392 4.853325 1.346981 8.930325 23 C 8.469946 7.993720 6.808781 2.311766 7.791390 24 C 8.888393 8.050535 7.003747 1.342098 6.875885 25 C 10.312414 9.361828 8.369829 2.445478 5.400574 26 C 11.298962 10.522966 9.451152 3.727569 4.841859 27 C 12.621182 11.749196 10.722136 4.873188 3.516124 28 C 13.042031 11.943260 11.032007 5.078625 2.596675 29 C 12.204148 10.939332 10.126978 4.232403 3.517411 30 C 10.834433 9.615779 8.774503 2.844785 4.841675 31 C 14.448096 13.297574 12.416801 6.479881 1.163879 32 H 2.156341 2.102942 3.136414 9.008882 16.499112 33 H 2.153289 3.245021 2.137685 6.584365 14.010474 34 H 4.381401 4.267491 3.734244 5.834949 13.226105 35 H 6.813550 5.650960 6.097584 7.868000 14.489086 36 H 6.324737 4.809356 4.208892 2.559732 9.756204 37 H 9.181653 8.887042 7.651027 3.346861 7.723344 38 H 11.137314 10.576553 9.420630 4.084862 5.639530 39 H 13.409555 12.647855 11.573312 5.834690 3.499346 40 H 12.708700 11.289466 10.582576 4.870153 3.500463 41 H 10.255293 8.881122 8.145379 2.486076 5.657667 42 H 4.219369 2.510790 2.057463 4.770720 11.990479 43 H 3.989589 3.243297 2.081173 4.521540 11.794228 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487373 2.532990 0.000000 14 C 4.367464 3.299432 1.560037 0.000000 15 C 4.252661 3.831762 2.578851 1.570542 0.000000 16 C 4.427779 4.045692 3.617443 2.577502 1.401544 17 C 4.944754 5.058166 4.761396 3.849082 2.402683 18 C 5.338218 5.808291 5.141495 4.381037 2.810546 19 C 5.168362 5.644988 4.469108 3.880452 2.440702 20 C 4.617203 4.717406 3.187863 2.598381 1.398776 21 C 5.722900 4.671411 2.498613 1.486180 2.456444 22 C 6.866502 5.527989 3.556622 2.580254 3.657412 23 C 8.844980 7.170687 5.617437 4.755842 5.902811 24 C 9.055799 7.608128 5.668099 4.814766 5.817823 25 C 10.422038 9.034765 6.990106 6.187766 7.097686 26 C 11.523263 9.995809 8.109389 7.324501 8.308976 27 C 12.793251 11.321616 9.348267 8.587791 9.509383 28 C 13.070287 11.772606 9.613323 8.875304 9.666272 29 C 12.116548 10.975250 8.695418 7.968996 8.652601 30 C 10.771717 9.604682 7.352036 6.592750 7.318792 31 C 14.446563 13.182597 10.988631 10.272869 11.023348 32 H 1.081508 3.141381 4.475557 5.326652 5.009541 33 H 3.157259 1.079707 2.862581 3.405644 4.220001 34 H 4.570113 3.821567 3.856482 2.805634 2.181842 35 H 6.120854 6.762419 6.214401 5.466655 3.896304 36 H 6.010191 5.285844 2.907869 2.197385 2.686632 37 H 9.665293 7.883400 6.528150 5.703415 6.867672 38 H 11.488366 9.824627 8.151438 7.370110 8.444884 39 H 13.652860 12.098615 10.225498 9.473117 10.438834 40 H 12.513036 11.520721 9.149881 8.462365 9.023509 41 H 10.080535 9.075711 6.725168 5.985627 6.586613 42 H 3.759873 3.343554 1.087040 2.184044 2.840327 43 H 4.118143 2.776157 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398279 0.000000 19 C 2.811983 2.400629 1.388886 0.000000 20 C 2.397397 2.722804 2.373824 1.371359 0.000000 21 C 3.578372 4.712436 5.019784 4.309424 3.026426 22 C 4.545236 5.719452 6.145566 5.540609 4.330455 23 C 6.513260 7.714135 8.317360 7.868233 6.716729 24 C 6.617472 7.709679 8.083854 7.467471 6.358524 25 C 7.928344 8.932923 9.188779 8.509541 7.477652 26 C 9.051451 10.093358 10.442861 9.832672 8.791063 27 C 10.281854 11.261905 11.521837 10.866374 9.880788 28 C 10.524711 11.403663 11.494220 10.744194 9.840823 29 C 9.582104 10.396189 10.372451 9.551690 8.691509 30 C 8.252838 9.123021 9.166265 8.365193 7.437136 31 C 11.887940 12.719684 12.749771 11.979142 11.127966 32 H 5.087941 5.352025 5.601675 5.501234 5.182991 33 H 4.368646 5.523588 6.420639 6.307749 5.294358 34 H 1.082588 2.133851 3.406001 3.893248 3.399546 35 H 3.404632 2.140931 1.089632 2.180700 3.381503 36 H 3.964047 4.877330 4.875801 3.930041 2.713185 37 H 7.376596 8.585190 9.265927 8.885207 7.746781 38 H 9.092101 10.202044 10.688267 10.167463 9.083122 39 H 11.160523 12.165344 12.485849 11.872905 10.875453 40 H 9.997618 10.714414 10.551599 9.666157 8.897715 41 H 7.590779 8.391752 8.321534 7.447673 6.560383 42 H 4.076780 5.031595 5.114504 4.194528 2.943246 43 H 4.483463 5.720075 6.182658 5.515905 4.198039 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539861 2.235991 1.409191 0.000000 25 C 4.822119 3.621674 2.562730 1.475530 0.000000 26 C 6.043180 4.749165 3.027434 2.514715 1.405283 27 C 7.245268 6.010136 4.415548 3.787194 2.428110 28 C 7.443220 6.358455 5.234109 4.279244 2.803899 29 C 6.496120 5.572670 4.986601 3.768680 2.428347 30 C 5.126786 4.185647 3.809971 2.487750 1.406084 31 C 8.826310 7.775559 6.641349 5.712019 4.236696 32 H 6.656979 7.853608 9.889902 10.056909 11.404439 33 H 4.674014 5.282139 6.609709 7.220833 8.667093 34 H 3.901334 4.644504 6.318247 6.650437 8.024686 35 H 6.059028 7.147295 9.271885 9.006714 10.053332 36 H 1.084089 2.088153 4.470896 3.877835 4.939871 37 H 4.851860 3.501033 1.080838 2.241058 2.946156 38 H 6.225618 4.863336 2.719383 2.752436 2.170140 39 H 8.178785 6.897145 5.066414 4.661753 3.410588 40 H 6.976668 6.213538 5.931900 4.635908 3.411491 41 H 4.500375 3.799960 4.087675 2.679765 2.153255 42 H 2.703464 3.884278 6.092711 5.901031 7.097297 43 H 2.757715 3.450102 5.174739 5.348117 6.663704 26 27 28 29 30 26 C 0.000000 27 C 1.388877 0.000000 28 C 2.416944 1.405002 0.000000 29 C 2.797842 2.434303 1.405914 0.000000 30 C 2.423064 2.797129 2.416423 1.387776 0.000000 31 C 3.726373 2.457302 1.432797 2.458799 3.726251 32 H 12.536545 13.790831 14.020670 13.024032 11.692862 33 H 9.514167 10.867713 11.434423 10.747331 9.378150 34 H 9.033204 10.318171 10.700701 9.871154 8.522470 35 H 11.304363 12.339629 12.260118 11.121199 9.967519 36 H 6.271156 7.347232 7.339350 6.243759 4.940551 37 H 2.888626 4.224994 5.278699 5.317529 4.327480 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083940 2.161503 3.416393 3.881061 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303183 9.456028 9.569470 8.548529 7.259065 43 H 7.674931 8.927163 9.288904 8.478274 7.151415 31 32 33 34 35 31 C 0.000000 32 H 15.383461 0.000000 33 H 12.854811 4.172121 0.000000 34 H 12.090495 5.300891 3.923060 0.000000 35 H 13.473882 6.237917 7.399408 4.269381 0.000000 36 H 8.660146 6.851450 5.457015 4.524120 5.862885 37 H 6.613214 10.725179 7.217116 7.074355 10.206500 38 H 4.586293 12.530282 9.239958 8.945713 11.577054 39 H 2.679970 14.669040 11.578908 11.128813 13.305359 40 H 2.681365 13.371452 11.379403 10.386545 11.243325 41 H 4.602077 10.956637 8.960832 7.974140 9.108302 42 H 10.895395 4.603959 3.842259 4.549809 6.150014 43 H 10.665907 5.145463 2.773914 4.544954 7.263678 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625679 2.214927 0.000000 39 H 8.347162 4.664191 2.451739 0.000000 40 H 6.567034 6.342597 4.965634 4.311600 0.000000 41 H 4.134673 4.814870 4.308564 4.964229 2.477322 42 H 2.688725 7.065810 8.475844 10.387019 8.886760 43 H 3.309912 6.004402 7.638350 9.747277 9.010888 41 42 43 41 H 0.000000 42 H 6.525084 0.000000 43 H 6.645960 1.781522 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099796 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7350211719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= -0.000088 0.000048 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2500 1745. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001223 -0.000000016 -0.000000264 2 9 -0.000000781 0.000002356 0.000000177 3 9 0.000001460 0.000000128 0.000000611 4 8 -0.000001695 0.000000339 -0.000000195 5 1 -0.000000636 0.000000647 -0.000000415 6 7 -0.000001350 -0.000000289 -0.000000339 7 7 -0.000000126 -0.000001014 -0.000000099 8 7 -0.000000722 -0.000000560 0.000000411 9 7 0.000000179 -0.000000189 0.000000500 10 7 0.000001656 -0.000000500 0.000000886 11 6 -0.000000418 -0.000000629 -0.000001155 12 6 -0.000001370 -0.000000831 -0.000000853 13 6 0.000000066 -0.000000954 -0.000000638 14 6 0.000000026 -0.000000467 0.000000000 15 6 -0.000000343 0.000001082 -0.000000376 16 6 -0.000000409 0.000001497 -0.000000076 17 6 -0.000000151 0.000001548 0.000000134 18 6 0.000000707 0.000002208 0.000000612 19 6 0.000001272 0.000001303 0.000000730 20 6 0.000000282 0.000000237 0.000000494 21 6 -0.000000161 0.000000166 0.000000607 22 6 0.000000049 -0.000000520 -0.000000903 23 6 -0.000000870 -0.000000103 -0.000000143 24 6 -0.000000049 -0.000000317 -0.000000725 25 6 0.000000136 -0.000000531 0.000000465 26 6 -0.000000062 -0.000000524 -0.000000309 27 6 0.000000211 -0.000000681 0.000000238 28 6 0.000000948 -0.000000293 0.000000622 29 6 0.000001400 -0.000000223 0.000000451 30 6 0.000001038 -0.000000345 0.000000341 31 6 0.000001531 -0.000000888 -0.000000266 32 1 -0.000000493 -0.000000409 -0.000000247 33 1 -0.000001675 -0.000000585 -0.000000715 34 1 -0.000000945 0.000001402 0.000000084 35 1 0.000000827 0.000002241 0.000000726 36 1 0.000000696 -0.000000211 0.000000031 37 1 -0.000001306 -0.000000292 -0.000000591 38 1 -0.000000731 -0.000000407 -0.000000316 39 1 -0.000000039 -0.000000543 -0.000000217 40 1 0.000002014 -0.000000462 0.000000648 41 1 0.000001320 -0.000000257 0.000000435 42 1 0.000000307 -0.000001058 -0.000000042 43 1 -0.000000571 -0.000001055 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000135 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 26 DE= 2.68D-11 DEPred=-2.85D-11 R=-9.43D-01 Trust test=-9.43D-01 RLast= 1.99D-04 DXMaxT set to 6.81D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00311 0.00509 0.00682 0.00963 Eigenvalues --- 0.01188 0.01486 0.01502 0.01601 0.01733 Eigenvalues --- 0.01754 0.01771 0.01948 0.01998 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02118 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02168 0.02241 Eigenvalues --- 0.02286 0.02327 0.02384 0.02421 0.02432 Eigenvalues --- 0.02516 0.03968 0.04702 0.04896 0.05483 Eigenvalues --- 0.05729 0.06492 0.06815 0.07147 0.07529 Eigenvalues --- 0.07819 0.08268 0.09411 0.11774 0.12968 Eigenvalues --- 0.14995 0.15779 0.15793 0.15982 0.16001 Eigenvalues --- 0.16003 0.16007 0.16040 0.16063 0.16159 Eigenvalues --- 0.16223 0.17568 0.19071 0.19948 0.22048 Eigenvalues --- 0.22658 0.22926 0.23105 0.23615 0.23772 Eigenvalues --- 0.23985 0.24114 0.24255 0.24903 0.24967 Eigenvalues --- 0.25024 0.25251 0.25338 0.25786 0.25806 Eigenvalues --- 0.26583 0.28292 0.31315 0.33194 0.34268 Eigenvalues --- 0.34425 0.34653 0.35024 0.35179 0.35292 Eigenvalues --- 0.35388 0.35405 0.35515 0.35580 0.35773 Eigenvalues --- 0.35927 0.36118 0.36307 0.36655 0.38889 Eigenvalues --- 0.39192 0.39616 0.40749 0.41416 0.41905 Eigenvalues --- 0.42420 0.43343 0.44665 0.44805 0.45507 Eigenvalues --- 0.45593 0.45883 0.46125 0.46188 0.47700 Eigenvalues --- 0.48222 0.49379 0.50568 0.50618 0.51303 Eigenvalues --- 0.52400 0.53086 0.54005 0.54858 0.56439 Eigenvalues --- 0.58828 0.65314 1.26122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.05954543D-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: 0.65904 0.34096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 -0.00000 0.00000 -0.00000 -0.00000 3.38073 R2 3.19958 0.00000 -0.00000 0.00000 0.00000 3.19958 R3 2.56572 0.00000 -0.00000 0.00000 0.00000 2.56572 R4 2.61932 0.00000 0.00000 -0.00000 0.00000 2.61932 R5 1.83170 -0.00000 0.00000 -0.00000 -0.00000 1.83170 R6 2.68128 -0.00000 0.00000 -0.00000 -0.00000 2.68128 R7 2.57926 -0.00000 0.00000 -0.00000 -0.00000 2.57926 R8 2.50317 0.00000 0.00000 0.00000 0.00000 2.50317 R9 2.57743 0.00000 0.00000 -0.00000 0.00000 2.57743 R10 2.50226 0.00000 -0.00000 0.00000 0.00000 2.50226 R11 2.55458 -0.00000 0.00000 0.00000 0.00000 2.55458 R12 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R13 2.54543 0.00000 -0.00000 0.00000 0.00000 2.54543 R14 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R15 2.19941 0.00000 -0.00000 0.00000 0.00000 2.19941 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94804 0.00000 -0.00000 0.00000 0.00000 2.94804 R19 2.05421 -0.00000 0.00000 -0.00000 -0.00000 2.05421 R20 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R21 2.96789 0.00000 -0.00000 0.00000 0.00000 2.96790 R22 2.80847 0.00000 -0.00000 0.00000 0.00000 2.80847 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R25 2.62668 -0.00000 0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64237 0.00000 -0.00000 0.00000 0.00000 2.64237 R28 2.62461 0.00000 0.00000 0.00000 0.00000 2.62462 R29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R30 2.59149 -0.00000 -0.00000 0.00000 0.00000 2.59149 R31 2.61159 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.112746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176303 5.334369 7.729567 2 9 0 -0.349790 7.449402 1.365931 3 9 0 2.901617 10.173297 4.808842 4 8 0 2.669686 5.922742 5.014147 5 1 0 1.721497 5.726666 4.969137 6 7 0 5.256995 6.049660 1.668707 7 7 0 4.960349 8.130068 2.528968 8 7 0 4.756520 7.180311 3.486406 9 7 0 1.852910 7.721156 8.754182 10 7 0 -0.049988 9.150996 15.999948 11 6 0 5.256459 7.399286 1.465194 12 6 0 4.935158 5.952412 2.949952 13 6 0 4.376194 7.547717 4.836378 14 6 0 2.857183 7.325632 5.113866 15 6 0 1.976883 8.111164 4.077229 16 6 0 1.169228 7.414524 3.167991 17 6 0 0.428871 8.137378 2.239879 18 6 0 0.422657 9.535480 2.218501 19 6 0 1.248268 10.224512 3.097482 20 6 0 2.010153 9.506376 3.983168 21 6 0 2.501251 7.840642 6.461757 22 6 0 2.169020 7.118061 7.591982 23 6 0 1.760550 5.492964 9.363192 24 6 0 1.630232 6.843278 9.744622 25 6 0 1.271780 7.317591 11.095077 26 6 0 1.090585 6.424433 12.164776 27 6 0 0.750773 6.891155 13.427978 28 6 0 0.586602 8.270073 13.641675 29 6 0 0.767315 9.172511 12.578876 30 6 0 1.106620 8.695616 11.320557 31 6 0 0.235449 8.755925 14.943038 32 1 0 5.486251 7.854719 0.511551 33 1 0 4.821581 5.043916 3.522231 34 1 0 1.136968 6.333009 3.132166 35 1 0 -0.266168 10.037415 1.539621 36 1 0 2.500490 8.917598 6.585911 37 1 0 1.622591 4.614351 9.977372 38 1 0 1.216432 5.357151 12.024120 39 1 0 0.613505 6.195466 14.247794 40 1 0 0.640967 10.236428 12.744543 41 1 0 1.246412 9.386206 10.497838 42 1 0 4.628043 8.596236 4.973620 43 1 0 4.940596 6.938106 5.545226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165918 0.000000 3 F 5.698416 5.463047 0.000000 4 O 2.821900 4.975681 4.261826 0.000000 5 H 2.825017 4.499016 4.603358 0.969296 0.000000 6 N 6.836397 5.786795 5.693209 4.231104 4.847361 7 N 6.527869 5.478461 3.689306 4.036773 4.713907 8 N 5.298059 5.535632 3.761311 2.875820 3.677354 9 N 2.617474 7.714402 4.762194 4.229573 4.280400 10 N 9.376684 14.735663 11.618861 11.768861 11.685161 11 C 7.279671 5.607351 4.941699 4.633210 5.250831 12 C 5.553195 5.716710 5.040499 3.064986 3.802063 13 C 4.255464 5.864179 3.011446 2.363115 3.221997 14 C 3.357174 4.934269 2.864299 1.418873 1.966576 15 C 4.592378 3.633520 2.375455 2.479311 2.558623 16 C 5.113630 2.357129 3.647518 2.808038 2.529425 17 C 6.406798 1.357722 4.105973 4.197908 3.864100 18 C 7.148179 2.382283 3.641692 5.090840 4.874428 19 C 6.799335 3.640507 2.380113 4.919274 4.894655 20 C 5.609702 4.080490 1.386084 3.786864 3.916844 21 C 2.827426 5.852260 2.886815 2.408794 2.702744 22 C 1.789005 6.724426 4.197265 2.885254 3.002594 23 C 1.693143 8.499257 6.629453 4.463791 4.400438 24 C 2.575935 8.630779 6.088298 4.930035 4.905141 25 C 4.009737 9.864236 7.094236 6.393549 6.345111 26 C 4.694475 10.942591 8.452431 7.340079 7.256869 27 C 6.076808 12.125009 9.470380 8.684043 8.593621 28 C 6.789590 12.338729 9.327406 9.180602 9.108777 29 C 6.342899 11.399437 8.119744 8.450156 8.407879 30 C 5.033628 10.137493 6.914332 7.064193 7.037988 31 C 8.216332 13.652375 10.574466 10.608267 10.529171 32 H 8.331128 5.912159 5.524748 5.651455 6.210641 33 H 4.978307 6.097464 5.626026 2.762028 3.488582 34 H 4.818049 2.564443 4.546761 2.461584 2.020839 35 H 8.148604 2.595183 4.554243 6.133686 5.856189 36 H 3.775258 6.126001 2.212614 3.386478 3.660988 37 H 2.424387 9.278185 7.697499 5.238502 5.131223 38 H 4.400574 10.973949 8.837157 7.181335 7.082684 39 H 6.758040 12.978548 10.495352 9.463747 9.356329 40 H 7.178957 11.756782 8.251659 9.081994 9.053310 41 H 4.994537 9.470522 5.976947 6.640193 6.647140 42 H 4.924028 6.253756 2.344103 3.314268 4.084416 43 H 3.870999 6.761369 3.894375 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198381 1.363918 0.000000 9 N 8.036520 6.969697 6.039282 0.000000 10 N 15.593807 14.408784 13.548979 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050906 15.571959 12 C 1.324622 2.218118 1.351825 6.805718 14.331260 13 C 3.613049 2.450410 1.449848 4.663286 12.115563 14 C 4.388203 3.428137 2.505439 3.796960 11.414480 15 C 4.561788 3.361329 2.990308 4.694824 12.138397 16 C 4.562954 3.910620 3.609003 5.636220 13.006188 17 C 5.291086 4.540695 4.604167 6.681114 13.805659 18 C 5.985319 4.760485 5.092816 6.931993 13.794908 19 C 5.961600 4.299935 4.661142 6.215355 13.011976 20 C 5.277083 3.565470 3.633164 5.096500 12.197273 21 C 5.811632 4.647338 3.791436 2.385338 9.960067 22 C 6.764781 5.869394 4.853327 1.346981 8.930325 23 C 8.469955 7.993725 6.808787 2.311766 7.791391 24 C 8.888399 8.050538 7.003751 1.342098 6.875886 25 C 10.312422 9.361831 8.369835 2.445479 5.400574 26 C 11.298977 10.522977 9.451166 3.727570 4.841859 27 C 12.621196 11.749206 10.722148 4.873189 3.516124 28 C 13.042039 11.943262 11.032012 5.078625 2.596675 29 C 12.204147 10.939326 10.126975 4.232402 3.517411 30 C 10.834431 9.615773 8.774499 2.844784 4.841675 31 C 14.448102 13.297575 12.416805 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008884 16.499113 33 H 2.153289 3.245020 2.137685 6.584371 14.010485 34 H 4.381395 4.267494 3.734241 5.834946 13.226100 35 H 6.813530 5.650952 6.097574 7.868001 14.489083 36 H 6.324736 4.809355 4.208891 2.559733 9.756203 37 H 9.181662 8.887047 7.651032 3.346861 7.723347 38 H 11.137338 10.576572 9.420652 4.084864 5.639529 39 H 13.409574 12.647870 11.573329 5.834691 3.499346 40 H 12.708693 11.289454 10.582567 4.870151 3.500464 41 H 10.255284 8.881108 8.145367 2.486074 5.657667 42 H 4.219369 2.510788 2.057463 4.770722 11.990481 43 H 3.989591 3.243296 2.081174 4.521546 11.794237 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532991 0.000000 14 C 4.367466 3.299430 1.560037 0.000000 15 C 4.252659 3.831756 2.578851 1.570543 0.000000 16 C 4.427777 4.045681 3.617442 2.577503 1.401544 17 C 4.944747 5.058152 4.761393 3.849082 2.402682 18 C 5.338206 5.808276 5.141492 4.381037 2.810545 19 C 5.168351 5.644976 4.469106 3.880453 2.440701 20 C 4.617199 4.717399 3.187862 2.598381 1.398775 21 C 5.722902 4.671412 2.498614 1.486180 2.456444 22 C 6.866505 5.527992 3.556624 2.580254 3.657412 23 C 8.844988 7.170695 5.617441 4.755843 5.902811 24 C 9.055804 7.608135 5.668104 4.814766 5.817822 25 C 10.422043 9.034773 6.990111 6.187766 7.097685 26 C 11.523276 9.995825 8.109402 7.324504 8.308971 27 C 12.793263 11.321631 9.348280 8.587792 9.509378 28 C 13.070291 11.772614 9.613327 8.875304 9.666270 29 C 12.116545 10.975251 8.695414 7.968994 8.652602 30 C 10.771713 9.604681 7.352031 6.592748 7.318794 31 C 14.446566 13.182604 10.988635 10.272869 11.023344 32 H 1.081508 3.141382 4.475557 5.326654 5.009540 33 H 3.157259 1.079707 2.862581 3.405641 4.219993 34 H 4.570114 3.821557 3.856480 2.805633 2.181842 35 H 6.120840 6.762402 6.214397 5.466655 3.896303 36 H 6.010189 5.285843 2.907869 2.197385 2.686632 37 H 9.665300 7.883409 6.528153 5.703416 6.867672 38 H 11.488387 9.824652 8.151460 7.370114 8.444877 39 H 13.652877 12.098636 10.225515 9.473120 10.438826 40 H 12.513027 11.520715 9.149872 8.462362 9.023511 41 H 10.080524 9.075702 6.725154 5.985624 6.586618 42 H 3.759873 3.343554 1.087040 2.184044 2.840328 43 H 4.118144 2.776161 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811984 2.400630 1.388887 0.000000 20 C 2.397397 2.722805 2.373824 1.371359 0.000000 21 C 3.578373 4.712438 5.019786 4.309425 3.026426 22 C 4.545236 5.719453 6.145568 5.540610 4.330454 23 C 6.513260 7.714135 8.317361 7.868233 6.716728 24 C 6.617471 7.709678 8.083854 7.467470 6.358521 25 C 7.928342 8.932922 9.188778 8.509540 7.477649 26 C 9.051442 10.093346 10.442851 9.832664 8.791058 27 C 10.281845 11.261894 11.521826 10.866366 9.880782 28 C 10.524708 11.403660 11.494218 10.744191 9.840819 29 C 9.582108 10.396197 10.372459 9.551694 8.691508 30 C 8.252844 9.123031 9.166275 8.365198 7.437135 31 C 11.887936 12.719681 12.749768 11.979138 11.127961 32 H 5.087940 5.352019 5.601663 5.501223 5.182987 33 H 4.368632 5.523571 6.420623 6.307737 5.294350 34 H 1.082588 2.133852 3.406001 3.893248 3.399546 35 H 3.404631 2.140930 1.089632 2.180701 3.381503 36 H 3.964047 4.877330 4.875802 3.930041 2.713184 37 H 7.376596 8.585190 9.265929 8.885207 7.746780 38 H 9.092086 10.202024 10.688249 10.167452 9.083115 39 H 11.160509 12.165326 12.485832 11.872893 10.875445 40 H 9.997627 10.714428 10.551613 9.666165 8.897715 41 H 7.590793 8.391772 8.321554 7.447686 6.560386 42 H 4.076780 5.031594 5.114502 4.194526 2.943246 43 H 4.483462 5.720073 6.182655 5.515904 4.198039 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539861 2.235991 1.409190 0.000000 25 C 4.822120 3.621675 2.562730 1.475531 0.000000 26 C 6.043182 4.749167 3.027435 2.514716 1.405282 27 C 7.245269 6.010138 4.415549 3.787195 2.428110 28 C 7.443220 6.358456 5.234110 4.279244 2.803899 29 C 6.496118 5.572670 4.986602 3.768680 2.428348 30 C 5.126784 4.185647 3.809971 2.487750 1.406084 31 C 8.826309 7.775559 6.641350 5.712020 4.236695 32 H 6.656980 7.853611 9.889908 10.056913 11.404443 33 H 4.674015 5.282143 6.609719 7.220842 8.667104 34 H 3.901333 4.644502 6.318245 6.650433 8.024683 35 H 6.059030 7.147297 9.271887 9.006714 10.053332 36 H 1.084089 2.088153 4.470896 3.877835 4.939871 37 H 4.851860 3.501033 1.080838 2.241059 2.946157 38 H 6.225622 4.863339 2.719384 2.752438 2.170140 39 H 8.178787 6.897147 5.066415 4.661754 3.410588 40 H 6.976664 6.213537 5.931901 4.635908 3.411491 41 H 4.500371 3.799958 4.087675 2.679764 2.153255 42 H 2.703464 3.884278 6.092713 5.901034 7.097301 43 H 2.757717 3.450105 5.174745 5.348124 6.663713 26 27 28 29 30 26 C 0.000000 27 C 1.388877 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434303 1.405914 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457302 1.432796 2.458798 3.726251 32 H 12.536557 13.790841 14.020672 13.024027 11.692856 33 H 9.514186 10.867732 11.434434 10.747334 9.378152 34 H 9.033192 10.318160 10.700697 9.871157 8.522475 35 H 11.304351 12.339617 12.260116 11.121209 9.967531 36 H 6.271159 7.347234 7.339350 6.243757 4.940548 37 H 2.888626 4.224995 5.278702 5.317532 4.327482 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083939 2.161503 3.416393 3.881061 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303196 9.456040 9.569473 8.548522 7.259057 43 H 7.674952 8.927183 9.288912 8.478270 7.151410 31 32 33 34 35 31 C 0.000000 32 H 15.383463 0.000000 33 H 12.854822 4.172121 0.000000 34 H 12.090491 5.300895 3.923046 0.000000 35 H 13.473880 6.237902 7.399390 4.269381 0.000000 36 H 8.660145 6.851448 5.457015 4.524119 5.862887 37 H 6.613216 10.725187 7.217126 7.074353 10.206502 38 H 4.586292 12.530301 9.239985 8.945695 11.577033 39 H 2.679970 14.669054 11.578932 11.128797 13.305340 40 H 2.681365 13.371440 11.379400 10.386553 11.243344 41 H 4.602077 10.956624 8.960826 7.974153 9.108327 42 H 10.895398 4.603958 3.842260 4.549808 6.150012 43 H 10.665915 5.145464 2.773919 4.544951 7.263675 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625685 2.214925 0.000000 39 H 8.347165 4.664192 2.451738 0.000000 40 H 6.567030 6.342600 4.965633 4.311600 0.000000 41 H 4.134667 4.814872 4.308564 4.964229 2.477322 42 H 2.688724 7.065811 8.475866 10.387036 8.886746 43 H 3.309914 6.004408 7.638382 9.747303 9.010877 41 42 43 41 H 0.000000 42 H 6.525064 0.000000 43 H 6.645942 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099800 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7350887816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2162 1865. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3019 857. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001189 -0.000000146 -0.000000375 2 9 -0.000000586 0.000002475 0.000000192 3 9 0.000001319 0.000000124 0.000000669 4 8 -0.000001242 0.000000215 -0.000000331 5 1 -0.000000978 0.000000660 -0.000000365 6 7 -0.000001385 -0.000000593 -0.000000392 7 7 -0.000000080 -0.000000601 -0.000000153 8 7 -0.000000613 -0.000000694 -0.000000258 9 7 0.000000190 -0.000000169 0.000000287 10 7 0.000001691 -0.000000582 0.000000669 11 6 -0.000000631 -0.000000508 -0.000000437 12 6 -0.000001225 -0.000000871 -0.000000757 13 6 -0.000000249 -0.000000887 -0.000000462 14 6 -0.000000166 -0.000000130 -0.000000095 15 6 -0.000000143 0.000000757 -0.000000017 16 6 -0.000000390 0.000001458 0.000000048 17 6 -0.000000264 0.000001731 0.000000213 18 6 0.000000633 0.000002085 0.000000759 19 6 0.000001130 0.000001139 0.000000637 20 6 0.000000566 0.000000431 0.000000108 21 6 -0.000000009 -0.000000001 0.000000159 22 6 -0.000000103 -0.000000320 -0.000000399 23 6 -0.000000878 -0.000000179 -0.000000294 24 6 -0.000000079 -0.000000280 -0.000000310 25 6 0.000000204 -0.000000422 0.000000223 26 6 -0.000000084 -0.000000490 -0.000000288 27 6 0.000000232 -0.000000549 0.000000129 28 6 0.000000984 -0.000000438 0.000000446 29 6 0.000001387 -0.000000315 0.000000446 30 6 0.000001041 -0.000000382 0.000000294 31 6 0.000001459 -0.000000702 0.000000159 32 1 -0.000000480 -0.000000460 -0.000000251 33 1 -0.000001701 -0.000000703 -0.000000722 34 1 -0.000001006 0.000001337 -0.000000029 35 1 0.000000819 0.000002302 0.000000692 36 1 0.000000700 -0.000000123 0.000000162 37 1 -0.000001307 -0.000000337 -0.000000569 38 1 -0.000000709 -0.000000483 -0.000000329 39 1 -0.000000036 -0.000000603 -0.000000160 40 1 0.000001996 -0.000000392 0.000000670 41 1 0.000001315 -0.000000233 0.000000431 42 1 0.000000340 -0.000000960 -0.000000031 43 1 -0.000000472 -0.000001159 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002475 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000057 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= -6.82D-12 DEPred=-1.11D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 6.97D-05 DXMaxT set to 6.81D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00305 0.00509 0.00685 0.00955 Eigenvalues --- 0.01190 0.01481 0.01503 0.01602 0.01733 Eigenvalues --- 0.01753 0.01771 0.01947 0.02000 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02111 0.02127 Eigenvalues --- 0.02130 0.02157 0.02159 0.02166 0.02241 Eigenvalues --- 0.02297 0.02323 0.02387 0.02420 0.02429 Eigenvalues --- 0.02517 0.03946 0.04701 0.04892 0.05474 Eigenvalues --- 0.05700 0.06478 0.06797 0.07159 0.07497 Eigenvalues --- 0.07815 0.08268 0.09400 0.11809 0.12947 Eigenvalues --- 0.15124 0.15354 0.15791 0.15980 0.15989 Eigenvalues --- 0.16001 0.16003 0.16008 0.16042 0.16154 Eigenvalues --- 0.16230 0.17602 0.18968 0.19928 0.22047 Eigenvalues --- 0.22648 0.22909 0.23075 0.23548 0.23777 Eigenvalues --- 0.23961 0.24121 0.24213 0.24800 0.24967 Eigenvalues --- 0.25037 0.25263 0.25279 0.25656 0.25788 Eigenvalues --- 0.26596 0.28288 0.31267 0.33196 0.33806 Eigenvalues --- 0.34427 0.34676 0.35018 0.35094 0.35296 Eigenvalues --- 0.35387 0.35404 0.35489 0.35574 0.35707 Eigenvalues --- 0.35919 0.36012 0.36245 0.36653 0.38788 Eigenvalues --- 0.39215 0.39610 0.40555 0.41419 0.41909 Eigenvalues --- 0.42389 0.42962 0.44110 0.44802 0.44987 Eigenvalues --- 0.45659 0.45913 0.46118 0.46262 0.47710 Eigenvalues --- 0.48349 0.49392 0.50563 0.50602 0.51298 Eigenvalues --- 0.52282 0.53028 0.53798 0.54569 0.55470 Eigenvalues --- 0.58833 0.64918 1.25750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.09651614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.48346289D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 -0.00000 0.00000 0.00000 0.00000 3.38073 R2 3.19958 0.00000 0.00000 -0.00000 -0.00000 3.19958 R3 2.56572 -0.00000 0.00000 -0.00000 -0.00000 2.56572 R4 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R5 1.83170 -0.00000 0.00000 -0.00000 -0.00000 1.83170 R6 2.68128 -0.00000 0.00000 -0.00000 -0.00000 2.68128 R7 2.57926 0.00000 0.00000 0.00000 0.00000 2.57926 R8 2.50317 -0.00000 0.00000 -0.00000 -0.00000 2.50317 R9 2.57743 0.00000 0.00000 -0.00000 -0.00000 2.57743 R10 2.50226 -0.00000 0.00000 -0.00000 -0.00000 2.50226 R11 2.55458 0.00000 0.00000 0.00000 0.00000 2.55458 R12 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R13 2.54543 0.00000 0.00000 0.00000 0.00000 2.54543 R14 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R15 2.19941 0.00000 0.00000 0.00000 0.00000 2.19941 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94804 -0.00000 0.00000 -0.00000 -0.00000 2.94804 R19 2.05421 -0.00000 0.00000 -0.00000 -0.00000 2.05421 R20 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R21 2.96790 0.00000 0.00000 0.00000 0.00000 2.96790 R22 2.80847 0.00000 0.00000 0.00000 0.00000 2.80847 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R25 2.62668 -0.00000 0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R28 2.62462 -0.00000 0.00000 -0.00000 -0.00000 2.62462 R29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R30 2.59149 -0.00000 0.00000 -0.00000 -0.00000 2.59149 R31 2.61159 0.00000 0.00000 -0.00000 -0.00000 2.61159 R32 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R33 2.66298 -0.00000 0.00000 -0.00000 -0.00000 2.66298 R34 2.04249 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.25796 A8 1.96363 0.00000 0.00000 -0.00000 -0.00000 1.96363 A9 2.01089 -0.00000 0.00000 -0.00000 -0.00000 2.01089 A10 2.15052 0.00000 0.00000 0.00000 0.00000 2.15052 A11 2.12175 -0.00000 0.00000 -0.00000 -0.00000 2.12175 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.21431 0.00000 0.00000 0.00000 0.00000 2.21431 A14 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A15 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A16 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A17 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A18 1.91819 -0.00000 0.00000 -0.00000 -0.00000 1.91819 A19 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83063 -0.00000 0.00000 -0.00000 -0.00000 1.83063 A22 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A23 1.95489 -0.00000 0.00000 -0.00000 -0.00000 1.95489 A24 1.93602 -0.00000 0.00000 -0.00000 -0.00000 1.93602 A25 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A26 1.86614 -0.00000 0.00000 0.00000 0.00000 1.86614 A27 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A28 2.12933 -0.00000 0.00000 -0.00000 -0.00000 2.12933 A29 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A30 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A31 2.13554 -0.00000 0.00000 -0.00000 -0.00000 2.13554 A32 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A33 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A34 2.08778 0.00000 0.00000 0.00000 0.00000 2.08778 A35 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A36 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A37 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A38 2.14308 0.00000 0.00000 0.00000 0.00000 2.14308 A39 2.07053 -0.00000 0.00000 -0.00000 -0.00000 2.07053 A40 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 A41 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A42 2.15622 0.00000 0.00000 0.00000 0.00000 2.15622 A43 2.23713 0.00000 0.00000 -0.00000 -0.00000 2.23713 A44 2.03565 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09447 A64 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A68 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A71 2.08044 -0.00000 0.00000 -0.00000 -0.00000 2.08044 A72 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A73 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D2 3.08614 -0.00000 0.00000 -0.00000 -0.00000 3.08614 D3 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D4 3.13772 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.91241 0.00000 0.00000 0.00000 0.00000 -2.91241 D6 -0.81139 0.00000 0.00000 0.00000 0.00000 -0.81139 D7 1.28480 -0.00000 0.00000 0.00000 0.00000 1.28480 D8 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0.00000 0.00003 0.00003 0.05862 D82 -3.08288 0.00000 0.00000 0.00003 0.00003 -3.08285 D83 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D84 0.00635 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13535 D87 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D88 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13682 D94 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D95 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D96 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.200337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176289 5.334369 7.729565 2 9 0 -0.349784 7.449414 1.365922 3 9 0 2.901622 10.173296 4.808844 4 8 0 2.669678 5.922742 5.014145 5 1 0 1.721489 5.726669 4.969133 6 7 0 5.256994 6.049654 1.668711 7 7 0 4.960354 8.130062 2.528973 8 7 0 4.756518 7.180305 3.486410 9 7 0 1.852905 7.721157 8.754182 10 7 0 -0.049978 9.150993 15.999952 11 6 0 5.256464 7.399280 1.465200 12 6 0 4.935152 5.952406 2.949955 13 6 0 4.376190 7.547712 4.836381 14 6 0 2.857178 7.325632 5.113866 15 6 0 1.976883 8.111167 4.077226 16 6 0 1.169228 7.414530 3.167987 17 6 0 0.428877 8.137387 2.239872 18 6 0 0.422669 9.535489 2.218494 19 6 0 1.248281 10.224517 3.097477 20 6 0 2.010159 9.506379 3.983165 21 6 0 2.501245 7.840642 6.461756 22 6 0 2.169012 7.118061 7.591981 23 6 0 1.760539 5.492965 9.363190 24 6 0 1.630227 6.843278 9.744622 25 6 0 1.271778 7.317591 11.095078 26 6 0 1.090616 6.424434 12.164784 27 6 0 0.750807 6.891157 13.427987 28 6 0 0.586607 8.270071 13.641678 29 6 0 0.767287 9.172508 12.578871 30 6 0 1.106589 8.695614 11.320551 31 6 0 0.235456 8.755922 14.943042 32 1 0 5.486261 7.854714 0.511557 33 1 0 4.821570 5.043911 3.522233 34 1 0 1.136964 6.333016 3.132163 35 1 0 -0.266151 10.037427 1.539611 36 1 0 2.500487 8.917598 6.585911 37 1 0 1.622576 4.614352 9.977370 38 1 0 1.216490 5.357155 12.024133 39 1 0 0.613566 6.195469 14.247809 40 1 0 0.640916 10.236423 12.744533 41 1 0 1.246357 9.386202 10.497826 42 1 0 4.628042 8.596230 4.973622 43 1 0 4.940589 6.938100 5.545229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165920 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975682 4.261825 0.000000 5 H 2.825018 4.499017 4.603357 0.969295 0.000000 6 N 6.836397 5.786793 5.693209 4.231104 4.847360 7 N 6.527869 5.478461 3.689307 4.036773 4.713908 8 N 5.298059 5.535631 3.761312 2.875820 3.677353 9 N 2.617474 7.714407 4.762194 4.229573 4.280403 10 N 9.376683 14.735675 11.618862 11.768861 11.685164 11 C 7.279671 5.607351 4.941700 4.633211 5.250831 12 C 5.553195 5.716708 5.040499 3.064986 3.802061 13 C 4.255463 5.864178 3.011445 2.363115 3.221996 14 C 3.357174 4.934269 2.864298 1.418873 1.966575 15 C 4.592379 3.633520 2.375455 2.479311 2.558623 16 C 5.113632 2.357129 3.647518 2.808038 2.529425 17 C 6.406800 1.357722 4.105973 4.197908 3.864100 18 C 7.148181 2.382283 3.641692 5.090840 4.874429 19 C 6.799337 3.640507 2.380113 4.919274 4.894656 20 C 5.609704 4.080490 1.386084 3.786864 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702744 22 C 1.789005 6.724429 4.197265 2.885254 3.002596 23 C 1.693143 8.499262 6.629453 4.463791 4.400441 24 C 2.575935 8.630785 6.088298 4.930035 4.905144 25 C 4.009736 9.864245 7.094236 6.393549 6.345114 26 C 4.694475 10.942612 8.452429 7.340079 7.256877 27 C 6.076808 12.125030 9.470379 8.684044 8.593629 28 C 6.789589 12.338740 9.327407 9.180602 9.108781 29 C 6.342899 11.399436 8.119747 8.450157 8.407879 30 C 5.033627 10.137489 6.914335 7.064193 7.037986 31 C 8.216331 13.652386 10.574467 10.608267 10.529175 32 H 8.331128 5.912160 5.524749 5.651456 6.210641 33 H 4.978305 6.097461 5.626026 2.762026 3.488579 34 H 4.818049 2.564444 4.546761 2.461584 2.020838 35 H 8.148607 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126002 2.212613 3.386478 3.660988 37 H 2.424387 9.278191 7.697499 5.238503 5.131226 38 H 4.400574 10.973980 8.837154 7.181335 7.082697 39 H 6.758040 12.978576 10.495350 9.463748 9.356340 40 H 7.178956 11.756773 8.251663 9.081994 9.053307 41 H 4.994536 9.470507 5.976951 6.640192 6.647133 42 H 4.924028 6.253754 2.344102 3.314268 4.084416 43 H 3.870998 6.761368 3.894374 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036519 6.969696 6.039281 0.000000 10 N 15.593804 14.408782 13.548977 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050906 15.571958 12 C 1.324622 2.218118 1.351825 6.805717 14.331257 13 C 3.613049 2.450410 1.449848 4.663284 12.115561 14 C 4.388203 3.428138 2.505439 3.796960 11.414481 15 C 4.561788 3.361331 2.990307 4.694826 12.138402 16 C 4.562953 3.910621 3.609003 5.636223 13.006195 17 C 5.291084 4.540696 4.604165 6.681118 13.805669 18 C 5.985316 4.760484 5.092814 6.931998 13.794920 19 C 5.961597 4.299933 4.661140 6.215360 13.011987 20 C 5.277081 3.565469 3.633163 5.096503 12.197280 21 C 5.811632 4.647339 3.791436 2.385338 9.960068 22 C 6.764780 5.869394 4.853326 1.346982 8.930326 23 C 8.469953 7.993724 6.808785 2.311766 7.791390 24 C 8.888397 8.050537 7.003749 1.342098 6.875885 25 C 10.312420 9.361829 8.369832 2.445479 5.400574 26 C 11.298969 10.522969 9.451156 3.727570 4.841859 27 C 12.621189 11.749198 10.722140 4.873189 3.516124 28 C 13.042036 11.943261 11.032009 5.078625 2.596675 29 C 12.204150 10.939330 10.126979 4.232403 3.517411 30 C 10.834435 9.615778 8.774504 2.844786 4.841675 31 C 14.448099 13.297573 12.416803 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008884 16.499111 33 H 2.153289 3.245021 2.137685 6.584369 14.010482 34 H 4.381396 4.267496 3.734242 5.834947 13.226104 35 H 6.813526 5.650950 6.097571 7.868008 14.489099 36 H 6.324736 4.809355 4.208892 2.559733 9.756204 37 H 9.181661 8.887047 7.651031 3.346861 7.723344 38 H 11.137324 10.576559 9.420637 4.084863 5.639529 39 H 13.409563 12.647859 11.573317 5.834691 3.499345 40 H 12.708700 11.289462 10.582575 4.870152 3.500464 41 H 10.255293 8.881119 8.145378 2.486076 5.657667 42 H 4.219369 2.510787 2.057463 4.770720 11.990479 43 H 3.989592 3.243295 2.081174 4.521543 11.794231 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532991 0.000000 14 C 4.367467 3.299430 1.560037 0.000000 15 C 4.252660 3.831755 2.578851 1.570543 0.000000 16 C 4.427778 4.045680 3.617441 2.577503 1.401544 17 C 4.944747 5.058150 4.761393 3.849082 2.402682 18 C 5.338204 5.808273 5.141490 4.381037 2.810545 19 C 5.168349 5.644973 4.469104 3.880452 2.440701 20 C 4.617197 4.717397 3.187861 2.598381 1.398775 21 C 5.722902 4.671412 2.498614 1.486180 2.456445 22 C 6.866505 5.527992 3.556623 2.580254 3.657413 23 C 8.844987 7.170693 5.617439 4.755843 5.902813 24 C 9.055803 7.608133 5.668101 4.814766 5.817824 25 C 10.422042 9.034770 6.990109 6.187767 7.097688 26 C 11.523269 9.995816 8.109392 7.324503 8.308978 27 C 12.793256 11.321623 9.348271 8.587792 9.509385 28 C 13.070290 11.772611 9.613325 8.875305 9.666274 29 C 12.116548 10.975254 8.695419 7.968996 8.652603 30 C 10.771718 9.604685 7.352037 6.592750 7.318794 31 C 14.446564 13.182601 10.988633 10.272870 11.023349 32 H 1.081508 3.141382 4.475557 5.326655 5.009541 33 H 3.157259 1.079707 2.862581 3.405640 4.219991 34 H 4.570117 3.821557 3.856479 2.805632 2.181841 35 H 6.120836 6.762398 6.214395 5.466655 3.896303 36 H 6.010190 5.285843 2.907870 2.197385 2.686632 37 H 9.665300 7.883408 6.528152 5.703416 6.867674 38 H 11.488374 9.824637 8.151444 7.370112 8.444886 39 H 13.652867 12.098624 10.225502 9.473119 10.438835 40 H 12.513034 11.520722 9.149881 8.462364 9.023510 41 H 10.080534 9.075711 6.725167 5.985627 6.586614 42 H 3.759872 3.343554 1.087040 2.184044 2.840327 43 H 4.118144 2.776161 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388886 0.000000 20 C 2.397397 2.722805 2.373823 1.371359 0.000000 21 C 3.578373 4.712438 5.019787 4.309426 3.026427 22 C 4.545237 5.719455 6.145570 5.540612 4.330456 23 C 6.513263 7.714140 8.317366 7.868237 6.716731 24 C 6.617475 7.709684 8.083860 7.467476 6.358524 25 C 7.928347 8.932929 9.188787 8.509547 7.477653 26 C 9.051454 10.093363 10.442868 9.832677 8.791065 27 C 10.281857 11.261911 11.521844 10.866379 9.880790 28 C 10.524714 11.403669 11.494228 10.744200 9.840824 29 C 9.582107 10.396196 10.372460 9.551697 8.691511 30 C 8.252842 9.123028 9.166274 8.365200 7.437137 31 C 11.887942 12.719690 12.749779 11.979148 11.127967 32 H 5.087942 5.352020 5.601662 5.501221 5.182987 33 H 4.368630 5.523568 6.420619 6.307733 5.294347 34 H 1.082588 2.133852 3.406001 3.893248 3.399545 35 H 3.404631 2.140930 1.089632 2.180701 3.381503 36 H 3.964047 4.877331 4.875802 3.930042 2.713184 37 H 7.376599 8.585195 9.265934 8.885212 7.746783 38 H 9.092103 10.202048 10.688273 10.167468 9.083123 39 H 11.160525 12.165348 12.485855 11.872910 10.875454 40 H 9.997621 10.714421 10.551608 9.666164 8.897716 41 H 7.590783 8.391759 8.321544 7.447681 6.560385 42 H 4.076779 5.031592 5.114499 4.194523 2.943244 43 H 4.483461 5.720072 6.182653 5.515902 4.198038 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539861 2.235991 1.409190 0.000000 25 C 4.822120 3.621675 2.562729 1.475531 0.000000 26 C 6.043181 4.749166 3.027434 2.514716 1.405282 27 C 7.245269 6.010138 4.415548 3.787195 2.428110 28 C 7.443220 6.358457 5.234109 4.279244 2.803899 29 C 6.496120 5.572671 4.986601 3.768680 2.428348 30 C 5.126786 4.185648 3.809970 2.487750 1.406084 31 C 8.826310 7.775559 6.641349 5.712019 4.236695 32 H 6.656981 7.853611 9.889908 10.056912 11.404442 33 H 4.674015 5.282141 6.609716 7.220839 8.667100 34 H 3.901332 4.644502 6.318246 6.650435 8.024686 35 H 6.059032 7.147300 9.271893 9.006722 10.053342 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241058 2.946155 38 H 6.225620 4.863338 2.719384 2.752437 2.170140 39 H 8.178786 6.897147 5.066415 4.661754 3.410588 40 H 6.976667 6.213538 5.931900 4.635908 3.411491 41 H 4.500374 3.799960 4.087674 2.679764 2.153255 42 H 2.703464 3.884278 6.092712 5.901031 7.097298 43 H 2.757717 3.450104 5.174742 5.348120 6.663708 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434303 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457301 1.432796 2.458798 3.726251 32 H 12.536550 13.790835 14.020671 13.024031 11.692861 33 H 9.514176 10.867722 11.434431 10.747336 9.378155 34 H 9.033203 10.318170 10.700700 9.871154 8.522470 35 H 11.304372 12.339640 12.260129 11.121212 9.967531 36 H 6.271158 7.347234 7.339351 6.243760 4.940552 37 H 2.888626 4.224994 5.278700 5.317529 4.327479 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083939 2.161503 3.416393 3.881061 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303185 9.456030 9.569471 8.548528 7.259064 43 H 7.674936 8.927168 9.288907 8.478275 7.151416 31 32 33 34 35 31 C 0.000000 32 H 15.383461 0.000000 33 H 12.854818 4.172121 0.000000 34 H 12.090494 5.300899 3.923043 0.000000 35 H 13.473894 6.237899 7.399386 4.269381 0.000000 36 H 8.660147 6.851448 5.457014 4.524117 5.862888 37 H 6.613214 10.725187 7.217124 7.074355 10.206509 38 H 4.586292 12.530290 9.239969 8.945712 11.577062 39 H 2.679969 14.669045 11.578919 11.128812 13.305369 40 H 2.681365 13.371448 11.379406 10.386545 11.243338 41 H 4.602077 10.956634 8.960834 7.974140 9.108315 42 H 10.895395 4.603957 3.842260 4.549807 6.150009 43 H 10.665910 5.145464 2.773920 4.544951 7.263674 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625682 2.214927 0.000000 39 H 8.347164 4.664191 2.451739 0.000000 40 H 6.567034 6.342597 4.965633 4.311600 0.000000 41 H 4.134673 4.814869 4.308563 4.964229 2.477322 42 H 2.688725 7.065810 8.475848 10.387021 8.886758 43 H 3.309914 6.004405 7.638357 9.747283 9.010888 41 42 43 41 H 0.000000 42 H 6.525081 0.000000 43 H 6.645959 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099802 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7350185323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= -0.000027 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1932 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 4.56D-15 for 1720 222. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001162 -0.000000138 -0.000000405 2 9 -0.000000603 0.000002488 0.000000235 3 9 0.000001295 0.000000080 0.000000524 4 8 -0.000001127 0.000000122 -0.000000349 5 1 -0.000001153 0.000000633 -0.000000350 6 7 -0.000001306 -0.000000592 -0.000000602 7 7 -0.000000129 -0.000000701 -0.000000133 8 7 -0.000000583 -0.000000665 -0.000000199 9 7 0.000000223 -0.000000166 0.000000139 10 7 0.000001715 -0.000000631 0.000000537 11 6 -0.000000626 -0.000000573 -0.000000423 12 6 -0.000001287 -0.000000673 -0.000000679 13 6 -0.000000221 -0.000000798 -0.000000330 14 6 -0.000000260 -0.000000099 -0.000000056 15 6 0.000000002 0.000000690 0.000000116 16 6 -0.000000455 0.000001337 0.000000008 17 6 -0.000000208 0.000001815 0.000000208 18 6 0.000000643 0.000001878 0.000000590 19 6 0.000001063 0.000001300 0.000000608 20 6 0.000000622 0.000000590 0.000000377 21 6 0.000000066 -0.000000071 0.000000075 22 6 -0.000000139 -0.000000252 -0.000000186 23 6 -0.000000864 -0.000000237 -0.000000391 24 6 -0.000000129 -0.000000279 -0.000000182 25 6 0.000000247 -0.000000380 0.000000099 26 6 -0.000000099 -0.000000475 -0.000000218 27 6 0.000000238 -0.000000525 0.000000023 28 6 0.000001012 -0.000000501 0.000000316 29 6 0.000001409 -0.000000369 0.000000447 30 6 0.000001036 -0.000000345 0.000000303 31 6 0.000001409 -0.000000586 0.000000424 32 1 -0.000000476 -0.000000500 -0.000000270 33 1 -0.000001708 -0.000000739 -0.000000741 34 1 -0.000001042 0.000001311 -0.000000126 35 1 0.000000774 0.000002360 0.000000712 36 1 0.000000685 -0.000000106 0.000000214 37 1 -0.000001304 -0.000000334 -0.000000561 38 1 -0.000000715 -0.000000521 -0.000000352 39 1 -0.000000046 -0.000000635 -0.000000130 40 1 0.000001994 -0.000000356 0.000000685 41 1 0.000001321 -0.000000227 0.000000442 42 1 0.000000360 -0.000000926 -0.000000029 43 1 -0.000000472 -0.000001204 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002488 RMS 0.000000769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000022 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 28 DE= 1.18D-11 DEPred=-2.20D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00299 0.00512 0.00686 0.00948 Eigenvalues --- 0.01191 0.01475 0.01500 0.01603 0.01733 Eigenvalues --- 0.01754 0.01774 0.01949 0.01989 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02103 0.02127 Eigenvalues --- 0.02130 0.02152 0.02159 0.02166 0.02241 Eigenvalues --- 0.02296 0.02325 0.02388 0.02421 0.02428 Eigenvalues --- 0.02519 0.04002 0.04711 0.04894 0.05469 Eigenvalues --- 0.05731 0.06482 0.06789 0.07176 0.07518 Eigenvalues --- 0.07823 0.08268 0.09397 0.11837 0.12944 Eigenvalues --- 0.14987 0.15258 0.15800 0.15971 0.15983 Eigenvalues --- 0.16000 0.16004 0.16008 0.16047 0.16156 Eigenvalues --- 0.16236 0.17586 0.18853 0.19930 0.22045 Eigenvalues --- 0.22643 0.22920 0.23077 0.23464 0.23773 Eigenvalues --- 0.23967 0.24099 0.24226 0.24726 0.24978 Eigenvalues --- 0.25038 0.25208 0.25293 0.25636 0.25792 Eigenvalues --- 0.26591 0.28262 0.31229 0.33224 0.33710 Eigenvalues --- 0.34446 0.34668 0.35016 0.35060 0.35296 Eigenvalues --- 0.35386 0.35404 0.35490 0.35581 0.35701 Eigenvalues --- 0.35920 0.35998 0.36300 0.36705 0.38703 Eigenvalues --- 0.39221 0.39673 0.40464 0.41415 0.41910 Eigenvalues --- 0.42416 0.42788 0.44003 0.44824 0.44966 Eigenvalues --- 0.45743 0.45962 0.46124 0.46298 0.47738 Eigenvalues --- 0.48396 0.49407 0.50592 0.50623 0.51355 Eigenvalues --- 0.52325 0.53015 0.53562 0.54381 0.55555 Eigenvalues --- 0.58798 0.64952 1.25657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.37572865D-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: 0.21046 0.78954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 -0.00000 -0.00000 -0.00000 -0.00000 3.38073 R2 3.19958 -0.00000 0.00000 -0.00000 -0.00000 3.19958 R3 2.56572 -0.00000 0.00000 -0.00000 -0.00000 2.56572 R4 2.61932 0.00000 -0.00000 0.00000 0.00000 2.61932 R5 1.83170 -0.00000 0.00000 -0.00000 -0.00000 1.83170 R6 2.68128 -0.00000 0.00000 -0.00000 -0.00000 2.68128 R7 2.57926 -0.00000 -0.00000 0.00000 -0.00000 2.57926 R8 2.50317 0.00000 0.00000 -0.00000 0.00000 2.50317 R9 2.57743 -0.00000 0.00000 0.00000 0.00000 2.57743 R10 2.50226 0.00000 0.00000 -0.00000 0.00000 2.50226 R11 2.55458 0.00000 -0.00000 0.00000 0.00000 2.55458 R12 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R13 2.54543 0.00000 -0.00000 0.00000 0.00000 2.54543 R14 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R15 2.19941 0.00000 -0.00000 0.00000 0.00000 2.19941 R16 2.04375 0.00000 0.00000 -0.00000 0.00000 2.04375 R17 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94804 0.00000 0.00000 -0.00000 -0.00000 2.94804 R19 2.05421 0.00000 0.00000 -0.00000 -0.00000 2.05421 R20 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R21 2.96790 0.00000 -0.00000 0.00000 0.00000 2.96790 R22 2.80847 -0.00000 -0.00000 0.00000 0.00000 2.80847 R23 2.64853 0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R25 2.62668 -0.00000 0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R27 2.64237 -0.00000 -0.00000 0.00000 0.00000 2.64237 R28 2.62462 0.00000 0.00000 -0.00000 0.00000 2.62462 R29 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R30 2.59149 0.00000 0.00000 -0.00000 0.00000 2.59149 R31 2.61159 -0.00000 0.00000 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0.00000 2.10843 A60 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 A61 2.09062 0.00000 0.00000 0.00000 0.00000 2.09062 A62 2.09809 -0.00000 -0.00000 0.00000 -0.00000 2.09809 A63 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A64 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A67 2.09010 -0.00000 0.00000 -0.00000 0.00000 2.09010 A68 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A71 2.08044 -0.00000 0.00000 -0.00000 -0.00000 2.08044 A72 2.09571 0.00000 -0.00000 0.00000 -0.00000 2.09571 A73 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 D1 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D2 3.08614 0.00000 0.00000 -0.00000 0.00000 3.08614 D3 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D4 3.13771 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0.05814 D59 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D60 -0.04528 0.00000 -0.00000 0.00000 0.00000 -0.04528 D61 0.05022 0.00000 0.00000 -0.00000 0.00000 0.05022 D62 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D63 -3.11540 -0.00000 -0.00000 0.00000 -0.00000 -3.11540 D64 0.07293 -0.00000 0.00000 -0.00000 -0.00000 0.07293 D65 0.07295 -0.00000 0.00000 -0.00000 -0.00000 0.07295 D66 -3.02192 0.00000 0.00000 -0.00000 0.00000 -3.02192 D67 -0.03416 -0.00000 0.00000 -0.00000 -0.00000 -0.03416 D68 3.05845 -0.00000 -0.00000 0.00000 -0.00000 3.05845 D69 3.07088 -0.00000 -0.00000 0.00000 -0.00000 3.07088 D70 -0.03108 0.00000 -0.00000 0.00000 0.00000 -0.03108 D71 0.06460 -0.00000 0.00000 -0.00000 0.00000 0.06460 D72 -3.12991 0.00000 0.00000 -0.00000 0.00000 -3.12991 D73 -3.07513 -0.00000 0.00000 -0.00000 0.00000 -3.07513 D74 0.01355 -0.00000 0.00000 -0.00000 0.00000 0.01355 D75 0.00375 -0.00000 -0.00000 -0.00000 -0.00000 0.00375 D76 3.13670 -0.00000 0.00000 -0.00000 0.00000 3.13670 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-0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D96 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D97 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D100 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.14072 -0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.266445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176298 5.334368 7.729568 2 9 0 -0.349787 7.449403 1.365927 3 9 0 2.901618 10.173295 4.808843 4 8 0 2.669685 5.922741 5.014147 5 1 0 1.721496 5.726666 4.969136 6 7 0 5.256993 6.049662 1.668706 7 7 0 4.960352 8.130069 2.528972 8 7 0 4.756518 7.180310 3.486407 9 7 0 1.852908 7.721156 8.754183 10 7 0 -0.049984 9.150996 15.999949 11 6 0 5.256462 7.399289 1.465196 12 6 0 4.935153 5.952412 2.949950 13 6 0 4.376193 7.547715 4.836379 14 6 0 2.857181 7.325631 5.113867 15 6 0 1.976883 8.111163 4.077228 16 6 0 1.169228 7.414524 3.167990 17 6 0 0.428873 8.137378 2.239876 18 6 0 0.422662 9.535481 2.218498 19 6 0 1.248273 10.224512 3.097479 20 6 0 2.010155 9.506375 3.983167 21 6 0 2.501249 7.840641 6.461757 22 6 0 2.169017 7.118060 7.591982 23 6 0 1.760547 5.492964 9.363192 24 6 0 1.630231 6.843277 9.744623 25 6 0 1.271779 7.317591 11.095078 26 6 0 1.090592 6.424433 12.164779 27 6 0 0.750781 6.891156 13.427981 28 6 0 0.586604 8.270073 13.641677 29 6 0 0.767309 9.172511 12.578875 30 6 0 1.106613 8.695615 11.320556 31 6 0 0.235452 8.755925 14.943039 32 1 0 5.486257 7.854724 0.511554 33 1 0 4.821573 5.043916 3.522227 34 1 0 1.136967 6.333010 3.132167 35 1 0 -0.266161 10.037416 1.539615 36 1 0 2.500488 8.917597 6.585911 37 1 0 1.622587 4.614351 9.977373 38 1 0 1.216444 5.357152 12.024124 39 1 0 0.613519 6.195468 14.247799 40 1 0 0.640957 10.236428 12.744540 41 1 0 1.246400 9.386204 10.497835 42 1 0 4.628042 8.596234 4.973621 43 1 0 4.940594 6.938104 5.545226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165919 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975682 4.261825 0.000000 5 H 2.825018 4.499016 4.603357 0.969295 0.000000 6 N 6.836400 5.786789 5.693207 4.231105 4.847360 7 N 6.527871 5.478463 3.689306 4.036775 4.713909 8 N 5.298061 5.535630 3.761310 2.875821 3.677354 9 N 2.617474 7.714404 4.762193 4.229573 4.280402 10 N 9.376684 14.735668 11.618860 11.768861 11.685163 11 C 7.279674 5.607351 4.941698 4.633213 5.250832 12 C 5.553197 5.716704 5.040497 3.064986 3.802060 13 C 4.255465 5.864178 3.011445 2.363115 3.221996 14 C 3.357175 4.934269 2.864298 1.418873 1.966575 15 C 4.592379 3.633520 2.375455 2.479311 2.558623 16 C 5.113631 2.357129 3.647518 2.808038 2.529425 17 C 6.406799 1.357722 4.105973 4.197908 3.864100 18 C 7.148180 2.382283 3.641692 5.090840 4.874429 19 C 6.799337 3.640507 2.380113 4.919274 4.894656 20 C 5.609703 4.080490 1.386085 3.786864 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702744 22 C 1.789005 6.724428 4.197265 2.885254 3.002595 23 C 1.693143 8.499259 6.629453 4.463792 4.400440 24 C 2.575935 8.630782 6.088297 4.930036 4.905143 25 C 4.009737 9.864240 7.094235 6.393549 6.345113 26 C 4.694475 10.942598 8.452430 7.340079 7.256873 27 C 6.076809 12.125017 9.470379 8.684044 8.593625 28 C 6.789590 12.338734 9.327405 9.180602 9.108780 29 C 6.342899 11.399439 8.119744 8.450156 8.407881 30 C 5.033628 10.137494 6.914332 7.064193 7.037989 31 C 8.216332 13.652380 10.574465 10.608267 10.529174 32 H 8.331131 5.912161 5.524747 5.651458 6.210643 33 H 4.978308 6.097455 5.626024 2.762025 3.488577 34 H 4.818048 2.564444 4.546761 2.461584 2.020837 35 H 8.148606 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126001 2.212612 3.386478 3.660988 37 H 2.424386 9.278188 7.697498 5.238503 5.131225 38 H 4.400575 10.973958 8.837156 7.181336 7.082689 39 H 6.758040 12.978556 10.495351 9.463748 9.356334 40 H 7.178956 11.756782 8.251658 9.081994 9.053311 41 H 4.994536 9.470520 5.976946 6.640192 6.647139 42 H 4.924028 6.253755 2.344102 3.314268 4.084416 43 H 3.871000 6.761368 3.894374 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036521 6.969697 6.039282 0.000000 10 N 15.593807 14.408782 13.548979 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050907 15.571959 12 C 1.324622 2.218118 1.351825 6.805719 14.331260 13 C 3.613049 2.450409 1.449848 4.663286 12.115563 14 C 4.388203 3.428138 2.505439 3.796960 11.414481 15 C 4.561786 3.361331 2.990306 4.694825 12.138399 16 C 4.562951 3.910623 3.609002 5.636221 13.006190 17 C 5.291080 4.540697 4.604164 6.681116 13.805664 18 C 5.985312 4.760484 5.092812 6.931995 13.794913 19 C 5.961593 4.299932 4.661138 6.215358 13.011981 20 C 5.277078 3.565469 3.633161 5.096502 12.197276 21 C 5.811632 4.647339 3.791436 2.385338 9.960067 22 C 6.764781 5.869394 4.853327 1.346982 8.930325 23 C 8.469957 7.993726 6.808788 2.311766 7.791391 24 C 8.888400 8.050538 7.003751 1.342098 6.875886 25 C 10.312423 9.361831 8.369835 2.445479 5.400574 26 C 11.298978 10.522976 9.451165 3.727570 4.841859 27 C 12.621196 11.749204 10.722147 4.873189 3.516124 28 C 13.042039 11.943261 11.032011 5.078625 2.596675 29 C 12.204148 10.939326 10.126975 4.232402 3.517411 30 C 10.834432 9.615774 8.774500 2.844785 4.841675 31 C 14.448102 13.297574 12.416805 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008884 16.499112 33 H 2.153290 3.245020 2.137685 6.584371 14.010486 34 H 4.381394 4.267499 3.734241 5.834945 13.226101 35 H 6.813521 5.650950 6.097570 7.868005 14.489091 36 H 6.324735 4.809354 4.208891 2.559733 9.756203 37 H 9.181665 8.887049 7.651034 3.346861 7.723346 38 H 11.137338 10.576571 9.420650 4.084864 5.639528 39 H 13.409574 12.647868 11.573328 5.834691 3.499345 40 H 12.708694 11.289454 10.582568 4.870151 3.500464 41 H 10.255286 8.881109 8.145368 2.486074 5.657667 42 H 4.219368 2.510787 2.057462 4.770721 11.990480 43 H 3.989592 3.243295 2.081174 4.521546 11.794236 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532991 0.000000 14 C 4.367467 3.299429 1.560037 0.000000 15 C 4.252660 3.831752 2.578851 1.570543 0.000000 16 C 4.427778 4.045677 3.617441 2.577503 1.401544 17 C 4.944746 5.058146 4.761392 3.849082 2.402682 18 C 5.338202 5.808269 5.141490 4.381037 2.810545 19 C 5.168346 5.644970 4.469104 3.880452 2.440701 20 C 4.617196 4.717394 3.187861 2.598381 1.398775 21 C 5.722902 4.671412 2.498615 1.486180 2.456445 22 C 6.866506 5.527993 3.556624 2.580254 3.657413 23 C 8.844989 7.170697 5.617441 4.755843 5.902812 24 C 9.055805 7.608136 5.668104 4.814766 5.817823 25 C 10.422044 9.034774 6.990111 6.187767 7.097686 26 C 11.523276 9.995826 8.109401 7.324504 8.308974 27 C 12.793263 11.321632 9.348278 8.587793 9.509381 28 C 13.070291 11.772615 9.613327 8.875305 9.666272 29 C 12.116545 10.975252 8.695415 7.968995 8.652602 30 C 10.771714 9.604683 7.352032 6.592749 7.318794 31 C 14.446566 13.182605 10.988635 10.272869 11.023346 32 H 1.081508 3.141382 4.475557 5.326656 5.009541 33 H 3.157259 1.079707 2.862581 3.405639 4.219987 34 H 4.570118 3.821554 3.856479 2.805632 2.181841 35 H 6.120834 6.762394 6.214395 5.466655 3.896303 36 H 6.010189 5.285842 2.907870 2.197385 2.686632 37 H 9.665303 7.883411 6.528154 5.703416 6.867673 38 H 11.488387 9.824651 8.151458 7.370115 8.444880 39 H 13.652876 12.098636 10.225513 9.473120 10.438829 40 H 12.513027 11.520717 9.149873 8.462362 9.023511 41 H 10.080525 9.075704 6.725157 5.985624 6.586618 42 H 3.759871 3.343554 1.087040 2.184044 2.840327 43 H 4.118144 2.776162 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388887 0.000000 20 C 2.397397 2.722805 2.373823 1.371359 0.000000 21 C 3.578373 4.712438 5.019787 4.309426 3.026426 22 C 4.545236 5.719454 6.145569 5.540611 4.330455 23 C 6.513262 7.714138 8.317364 7.868236 6.716729 24 C 6.617472 7.709681 8.083857 7.467473 6.358523 25 C 7.928344 8.932925 9.188782 8.509544 7.477651 26 C 9.051446 10.093352 10.442857 9.832669 8.791061 27 C 10.281849 11.261900 11.521833 10.866371 9.880785 28 C 10.524710 11.403664 11.494223 10.744196 9.840821 29 C 9.582109 10.396198 10.372461 9.551696 8.691509 30 C 8.252844 9.123032 9.166277 8.365201 7.437137 31 C 11.887938 12.719684 12.749773 11.979143 11.127963 32 H 5.087943 5.352020 5.601660 5.501219 5.182985 33 H 4.368625 5.523562 6.420614 6.307729 5.294344 34 H 1.082588 2.133852 3.406001 3.893248 3.399545 35 H 3.404631 2.140930 1.089632 2.180701 3.381503 36 H 3.964046 4.877330 4.875802 3.930042 2.713184 37 H 7.376598 8.585193 9.265932 8.885210 7.746781 38 H 9.092091 10.202031 10.688257 10.167458 9.083118 39 H 11.160514 12.165333 12.485840 11.872899 10.875448 40 H 9.997626 10.714428 10.551614 9.666166 8.897716 41 H 7.590791 8.391770 8.321554 7.447687 6.560386 42 H 4.076779 5.031592 5.114500 4.194524 2.943245 43 H 4.483461 5.720072 6.182653 5.515902 4.198038 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539861 2.235991 1.409190 0.000000 25 C 4.822120 3.621675 2.562730 1.475531 0.000000 26 C 6.043183 4.749167 3.027435 2.514716 1.405282 27 C 7.245270 6.010138 4.415549 3.787196 2.428110 28 C 7.443220 6.358457 5.234110 4.279245 2.803899 29 C 6.496118 5.572670 4.986602 3.768680 2.428348 30 C 5.126784 4.185648 3.809971 2.487750 1.406084 31 C 8.826309 7.775559 6.641349 5.712020 4.236695 32 H 6.656981 7.853612 9.889910 10.056914 11.404443 33 H 4.674014 5.282143 6.609720 7.220843 8.667105 34 H 3.901332 4.644501 6.318244 6.650433 8.024683 35 H 6.059031 7.147299 9.271890 9.006718 10.053337 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241059 2.946156 38 H 6.225622 4.863340 2.719384 2.752438 2.170140 39 H 8.178787 6.897148 5.066415 4.661754 3.410588 40 H 6.976664 6.213537 5.931900 4.635908 3.411491 41 H 4.500371 3.799958 4.087674 2.679764 2.153255 42 H 2.703464 3.884278 6.092713 5.901033 7.097300 43 H 2.757718 3.450106 5.174746 5.348124 6.663713 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434303 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457301 1.432796 2.458798 3.726251 32 H 12.536557 13.790840 14.020672 13.024026 11.692857 33 H 9.514187 10.867732 11.434435 10.747335 9.378154 34 H 9.033194 10.318161 10.700697 9.871156 8.522473 35 H 11.304359 12.339626 12.260123 11.121213 9.967535 36 H 6.271159 7.347235 7.339351 6.243757 4.940549 37 H 2.888626 4.224995 5.278702 5.317531 4.327481 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083939 2.161503 3.416393 3.881060 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303194 9.456038 9.569472 8.548523 7.259058 43 H 7.674950 8.927181 9.288912 8.478272 7.151412 31 32 33 34 35 31 C 0.000000 32 H 15.383462 0.000000 33 H 12.854823 4.172121 0.000000 34 H 12.090491 5.300901 3.923039 0.000000 35 H 13.473887 6.237897 7.399380 4.269381 0.000000 36 H 8.660146 6.851447 5.457014 4.524117 5.862887 37 H 6.613216 10.725189 7.217128 7.074353 10.206506 38 H 4.586291 12.530301 9.239985 8.945699 11.577043 39 H 2.679969 14.669053 11.578932 11.128800 13.305350 40 H 2.681365 13.371440 11.379402 10.386550 11.243346 41 H 4.602077 10.956625 8.960828 7.974149 9.108328 42 H 10.895396 4.603956 3.842260 4.549807 6.150010 43 H 10.665914 5.145464 2.773921 4.544951 7.263673 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625685 2.214926 0.000000 39 H 8.347165 4.664192 2.451738 0.000000 40 H 6.567030 6.342599 4.965633 4.311600 0.000000 41 H 4.134668 4.814871 4.308563 4.964228 2.477322 42 H 2.688724 7.065811 8.475863 10.387033 8.886747 43 H 3.309914 6.004408 7.638378 9.747300 9.010879 41 42 43 41 H 0.000000 42 H 6.525067 0.000000 43 H 6.645946 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099802 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7350936432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2927 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2927 230. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001145 -0.000000149 -0.000000440 2 9 -0.000000594 0.000002491 0.000000234 3 9 0.000001240 0.000000053 0.000000483 4 8 -0.000001095 0.000000121 -0.000000361 5 1 -0.000001177 0.000000632 -0.000000346 6 7 -0.000001333 -0.000000629 -0.000000586 7 7 -0.000000115 -0.000000648 -0.000000162 8 7 -0.000000579 -0.000000690 -0.000000265 9 7 0.000000229 -0.000000167 0.000000125 10 7 0.000001717 -0.000000632 0.000000534 11 6 -0.000000635 -0.000000547 -0.000000356 12 6 -0.000001251 -0.000000705 -0.000000666 13 6 -0.000000254 -0.000000777 -0.000000284 14 6 -0.000000260 -0.000000092 -0.000000056 15 6 -0.000000013 0.000000728 0.000000109 16 6 -0.000000452 0.000001322 0.000000036 17 6 -0.000000203 0.000001811 0.000000224 18 6 0.000000637 0.000001898 0.000000591 19 6 0.000001069 0.000001244 0.000000623 20 6 0.000000678 0.000000631 0.000000383 21 6 0.000000083 -0.000000079 0.000000022 22 6 -0.000000165 -0.000000230 -0.000000149 23 6 -0.000000882 -0.000000239 -0.000000374 24 6 -0.000000131 -0.000000281 -0.000000144 25 6 0.000000255 -0.000000374 0.000000071 26 6 -0.000000101 -0.000000472 -0.000000198 27 6 0.000000248 -0.000000524 0.000000012 28 6 0.000001015 -0.000000500 0.000000298 29 6 0.000001400 -0.000000380 0.000000447 30 6 0.000001025 -0.000000337 0.000000314 31 6 0.000001406 -0.000000581 0.000000428 32 1 -0.000000474 -0.000000503 -0.000000272 33 1 -0.000001706 -0.000000740 -0.000000750 34 1 -0.000001045 0.000001305 -0.000000141 35 1 0.000000774 0.000002371 0.000000710 36 1 0.000000690 -0.000000106 0.000000228 37 1 -0.000001303 -0.000000338 -0.000000554 38 1 -0.000000707 -0.000000524 -0.000000354 39 1 -0.000000041 -0.000000640 -0.000000126 40 1 0.000001988 -0.000000354 0.000000682 41 1 0.000001315 -0.000000226 0.000000443 42 1 0.000000363 -0.000000927 -0.000000031 43 1 -0.000000471 -0.000001214 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000013 Search for a local minimum. Step number 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 29 DE= -1.36D-11 DEPred=-3.27D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00293 0.00511 0.00683 0.00953 Eigenvalues --- 0.01194 0.01471 0.01502 0.01600 0.01733 Eigenvalues --- 0.01754 0.01775 0.01947 0.01986 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02091 0.02127 Eigenvalues --- 0.02130 0.02150 0.02159 0.02166 0.02241 Eigenvalues --- 0.02300 0.02326 0.02390 0.02419 0.02429 Eigenvalues --- 0.02521 0.04025 0.04707 0.04882 0.05457 Eigenvalues --- 0.05715 0.06477 0.06783 0.07179 0.07477 Eigenvalues --- 0.07814 0.08268 0.09396 0.11798 0.12912 Eigenvalues --- 0.14603 0.15266 0.15802 0.15966 0.15983 Eigenvalues --- 0.16001 0.16004 0.16008 0.16050 0.16152 Eigenvalues --- 0.16238 0.17577 0.18829 0.19913 0.22041 Eigenvalues --- 0.22635 0.22918 0.23067 0.23378 0.23775 Eigenvalues --- 0.23929 0.24099 0.24222 0.24664 0.24977 Eigenvalues --- 0.25048 0.25163 0.25307 0.25636 0.25794 Eigenvalues --- 0.26588 0.28251 0.31221 0.33239 0.33582 Eigenvalues --- 0.34444 0.34670 0.35007 0.35041 0.35295 Eigenvalues --- 0.35386 0.35404 0.35485 0.35583 0.35693 Eigenvalues --- 0.35922 0.35992 0.36300 0.36676 0.38647 Eigenvalues --- 0.39239 0.39669 0.40386 0.41404 0.41907 Eigenvalues --- 0.42380 0.42628 0.43958 0.44815 0.44939 Eigenvalues --- 0.45756 0.45964 0.46122 0.46311 0.47720 Eigenvalues --- 0.48400 0.49370 0.50592 0.50641 0.51259 Eigenvalues --- 0.52283 0.52957 0.53440 0.54338 0.55633 Eigenvalues --- 0.58827 0.65021 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.31279144D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.31526057D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 -0.00000 0.00000 -0.00000 -0.00000 3.38073 R2 3.19958 -0.00000 0.00000 -0.00000 -0.00000 3.19958 R3 2.56572 -0.00000 0.00000 -0.00000 -0.00000 2.56572 R4 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R5 1.83170 -0.00000 0.00000 -0.00000 -0.00000 1.83170 R6 2.68128 -0.00000 0.00000 -0.00000 -0.00000 2.68128 R7 2.57926 0.00000 0.00000 0.00000 0.00000 2.57926 R8 2.50317 -0.00000 0.00000 -0.00000 -0.00000 2.50317 R9 2.57743 0.00000 0.00000 -0.00000 -0.00000 2.57743 R10 2.50226 0.00000 0.00000 0.00000 0.00000 2.50226 R11 2.55458 0.00000 0.00000 0.00000 0.00000 2.55458 R12 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R13 2.54543 0.00000 0.00000 0.00000 0.00000 2.54543 R14 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R15 2.19941 0.00000 0.00000 0.00000 0.00000 2.19941 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94804 -0.00000 0.00000 0.00000 0.00000 2.94804 R19 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R20 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R21 2.96790 0.00000 0.00000 0.00000 0.00000 2.96790 R22 2.80847 -0.00000 0.00000 -0.00000 -0.00000 2.80847 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R25 2.62668 -0.00000 0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R28 2.62462 0.00000 0.00000 0.00000 0.00000 2.62462 R29 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R30 2.59149 -0.00000 0.00000 -0.00000 -0.00000 2.59149 R31 2.61159 -0.00000 0.00000 -0.00000 -0.00000 2.61159 R32 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.66298 -0.00000 0.00000 -0.00000 -0.00000 2.66298 R34 2.04249 0.00000 0.00000 -0.00000 -0.00000 2.04249 R35 2.78835 -0.00000 0.00000 -0.00000 -0.00000 2.78835 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65711 -0.00000 0.00000 -0.00000 -0.00000 2.65711 R38 2.62460 0.00000 0.00000 0.00000 0.00000 2.62460 R39 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R40 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R41 2.04835 0.00000 0.00000 -0.00000 -0.00000 2.04835 R42 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R43 2.70759 0.00000 0.00000 0.00000 0.00000 2.70759 R44 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R45 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R46 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55061 -0.00000 0.00000 -0.00000 -0.00000 1.55061 A2 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A3 1.78925 -0.00000 0.00000 -0.00000 -0.00000 1.78925 A4 1.78550 0.00000 0.00000 0.00000 0.00000 1.78550 A5 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A6 2.11339 0.00000 0.00000 -0.00000 -0.00000 2.11339 A7 2.25796 0.00000 0.00000 0.00000 0.00000 2.25796 A8 1.96363 -0.00000 0.00000 -0.00000 -0.00000 1.96363 A9 2.01089 -0.00000 0.00000 -0.00000 -0.00000 2.01089 A10 2.15052 0.00000 0.00000 0.00000 0.00000 2.15052 A11 2.12175 0.00000 0.00000 0.00000 0.00000 2.12175 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.21431 0.00000 0.00000 0.00000 0.00000 2.21431 A14 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A15 1.96597 -0.00000 0.00000 0.00000 0.00000 1.96597 A16 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A17 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A18 1.91819 0.00000 0.00000 0.00000 0.00000 1.91819 A19 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83063 0.00000 0.00000 0.00000 0.00000 1.83063 A22 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A23 1.95489 -0.00000 0.00000 -0.00000 -0.00000 1.95489 A24 1.93602 -0.00000 0.00000 -0.00000 -0.00000 1.93602 A25 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A26 1.86614 -0.00000 0.00000 0.00000 0.00000 1.86614 A27 2.09739 0.00000 0.00000 -0.00000 -0.00000 2.09739 A28 2.12933 -0.00000 0.00000 -0.00000 -0.00000 2.12933 A29 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A30 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A31 2.13554 -0.00000 0.00000 -0.00000 -0.00000 2.13554 A32 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A33 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A34 2.08778 0.00000 0.00000 0.00000 0.00000 2.08778 A35 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A36 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A37 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A38 2.14308 0.00000 0.00000 0.00000 0.00000 2.14308 A39 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 A40 2.04336 -0.00000 0.00000 0.00000 0.00000 2.04336 A41 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A42 2.15622 -0.00000 0.00000 -0.00000 -0.00000 2.15622 A43 2.23713 -0.00000 0.00000 -0.00000 -0.00000 2.23713 A44 2.03565 -0.00000 0.00000 -0.00000 -0.00000 2.03565 A45 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A46 1.96168 0.00000 0.00000 0.00000 0.00000 1.96168 A47 2.19348 0.00000 0.00000 0.00000 0.00000 2.19348 A48 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A49 1.95371 0.00000 0.00000 0.00000 0.00000 1.95371 A50 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A51 2.23106 0.00000 0.00000 -0.00000 -0.00000 2.23106 A52 1.99510 0.00000 0.00000 0.00000 0.00000 1.99510 A53 2.10072 -0.00000 0.00000 0.00000 0.00000 2.10072 A54 2.18734 -0.00000 0.00000 -0.00000 -0.00000 2.18734 A55 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A56 2.08328 -0.00000 0.00000 -0.00000 -0.00000 2.08328 A57 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A58 2.10631 -0.00000 0.00000 -0.00000 -0.00000 2.10631 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.09062 0.00000 0.00000 0.00000 0.00000 2.09062 A62 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A63 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A64 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A68 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A71 2.08044 -0.00000 0.00000 -0.00000 -0.00000 2.08044 A72 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A73 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D2 3.08614 -0.00000 0.00000 -0.00000 -0.00000 3.08614 D3 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D4 3.13772 0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.91241 0.00000 0.00000 0.00000 0.00000 -2.91241 D6 -0.81139 0.00000 0.00000 0.00000 0.00000 -0.81139 D7 1.28480 -0.00000 0.00000 0.00000 0.00000 1.28480 D8 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D10 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D13 -3.12100 0.00000 0.00000 -0.00000 -0.00000 -3.12100 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13356 0.00000 0.00000 -0.00000 -0.00000 -3.13356 D16 0.00477 -0.00000 0.00000 -0.00000 -0.00000 0.00477 D17 -3.13709 0.00000 0.00000 -0.00000 -0.00000 -3.13709 D18 3.12001 0.00000 0.00000 0.00000 0.00000 3.12001 D19 -0.02185 0.00000 0.00000 0.00000 0.00000 -0.02185 D20 1.78852 0.00000 0.00000 0.00000 0.00000 1.78852 D21 -0.32749 0.00000 0.00000 0.00000 0.00000 -0.32749 D22 -2.40255 0.00000 0.00000 0.00000 0.00000 -2.40255 D23 -1.32407 0.00000 0.00000 0.00000 0.00000 -1.32407 D24 2.84311 0.00000 0.00000 0.00000 0.00000 2.84311 D25 0.76805 0.00000 0.00000 0.00000 0.00000 0.76805 D26 0.01028 0.00000 0.00000 0.00000 0.00000 0.01028 D27 -3.08482 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-3.08287 0.00000 0.00000 0.00001 0.00001 -3.08287 D83 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13535 -0.00000 0.00000 0.00000 0.00000 -3.13535 D87 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D88 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D89 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13682 0.00000 0.00000 -0.00000 -0.00000 3.13682 D94 -0.00341 0.00000 0.00000 -0.00000 -0.00000 -0.00341 D95 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D96 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13936 0.00000 0.00000 -0.00000 -0.00000 3.13936 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.396777D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176297 5.334368 7.729567 2 9 0 -0.349785 7.449405 1.365926 3 9 0 2.901619 10.173295 4.808844 4 8 0 2.669683 5.922741 5.014147 5 1 0 1.721494 5.726666 4.969135 6 7 0 5.256991 6.049661 1.668706 7 7 0 4.960354 8.130068 2.528972 8 7 0 4.756518 7.180309 3.486407 9 7 0 1.852907 7.721156 8.754183 10 7 0 -0.049983 9.150996 15.999950 11 6 0 5.256462 7.399288 1.465197 12 6 0 4.935151 5.952411 2.949950 13 6 0 4.376192 7.547714 4.836379 14 6 0 2.857181 7.325631 5.113867 15 6 0 1.976883 8.111164 4.077228 16 6 0 1.169229 7.414525 3.167990 17 6 0 0.428875 8.137380 2.239875 18 6 0 0.422664 9.535482 2.218496 19 6 0 1.248276 10.224512 3.097478 20 6 0 2.010156 9.506376 3.983167 21 6 0 2.501248 7.840641 6.461757 22 6 0 2.169017 7.118060 7.591982 23 6 0 1.760545 5.492964 9.363192 24 6 0 1.630230 6.843277 9.744623 25 6 0 1.271779 7.317591 11.095078 26 6 0 1.090597 6.424434 12.164780 27 6 0 0.750787 6.891156 13.427982 28 6 0 0.586604 8.270073 13.641677 29 6 0 0.767304 9.172510 12.578874 30 6 0 1.106608 8.695615 11.320555 31 6 0 0.235453 8.755925 14.943040 32 1 0 5.486259 7.854723 0.511555 33 1 0 4.821569 5.043915 3.522226 34 1 0 1.136966 6.333011 3.132166 35 1 0 -0.266157 10.037418 1.539613 36 1 0 2.500488 8.917597 6.585911 37 1 0 1.622585 4.614351 9.977373 38 1 0 1.216455 5.357153 12.024127 39 1 0 0.613529 6.195468 14.247801 40 1 0 0.640948 10.236427 12.744539 41 1 0 1.246390 9.386204 10.497833 42 1 0 4.628042 8.596233 4.973621 43 1 0 4.940593 6.938103 5.545227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165920 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975682 4.261825 0.000000 5 H 2.825018 4.499016 4.603357 0.969295 0.000000 6 N 6.836400 5.786787 5.693207 4.231105 4.847360 7 N 6.527871 5.478463 3.689306 4.036776 4.713910 8 N 5.298061 5.535629 3.761310 2.875821 3.677353 9 N 2.617474 7.714405 4.762193 4.229573 4.280403 10 N 9.376684 14.735670 11.618860 11.768861 11.685164 11 C 7.279674 5.607351 4.941698 4.633213 5.250833 12 C 5.553197 5.716701 5.040496 3.064985 3.802060 13 C 4.255465 5.864177 3.011445 2.363115 3.221996 14 C 3.357174 4.934269 2.864298 1.418873 1.966575 15 C 4.592379 3.633520 2.375455 2.479311 2.558623 16 C 5.113632 2.357129 3.647518 2.808038 2.529425 17 C 6.406800 1.357722 4.105973 4.197908 3.864100 18 C 7.148181 2.382283 3.641692 5.090841 4.874429 19 C 6.799337 3.640507 2.380113 4.919274 4.894656 20 C 5.609703 4.080490 1.386085 3.786864 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702744 22 C 1.789005 6.724428 4.197264 2.885254 3.002596 23 C 1.693143 8.499260 6.629452 4.463791 4.400441 24 C 2.575935 8.630783 6.088297 4.930035 4.905143 25 C 4.009736 9.864242 7.094235 6.393549 6.345114 26 C 4.694475 10.942602 8.452430 7.340079 7.256874 27 C 6.076808 12.125020 9.470378 8.684044 8.593626 28 C 6.789589 12.338736 9.327405 9.180602 9.108780 29 C 6.342899 11.399438 8.119744 8.450156 8.407880 30 C 5.033627 10.137493 6.914332 7.064192 7.037988 31 C 8.216332 13.652382 10.574465 10.608267 10.529174 32 H 8.331131 5.912161 5.524747 5.651459 6.210644 33 H 4.978308 6.097452 5.626023 2.762024 3.488575 34 H 4.818048 2.564444 4.546761 2.461584 2.020837 35 H 8.148607 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126002 2.212612 3.386478 3.660989 37 H 2.424386 9.278189 7.697498 5.238502 5.131225 38 H 4.400574 10.973964 8.837155 7.181335 7.082691 39 H 6.758040 12.978561 10.495350 9.463747 9.356335 40 H 7.178956 11.756780 8.251659 9.081994 9.053310 41 H 4.994536 9.470518 5.976947 6.640192 6.647138 42 H 4.924028 6.253754 2.344102 3.314268 4.084416 43 H 3.871000 6.761368 3.894374 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036521 6.969697 6.039282 0.000000 10 N 15.593807 14.408782 13.548978 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050907 15.571959 12 C 1.324622 2.218118 1.351825 6.805719 14.331260 13 C 3.613049 2.450409 1.449848 4.663286 12.115563 14 C 4.388203 3.428139 2.505439 3.796960 11.414481 15 C 4.561785 3.361332 2.990306 4.694825 12.138400 16 C 4.562949 3.910623 3.609001 5.636221 13.006192 17 C 5.291078 4.540697 4.604163 6.681117 13.805666 18 C 5.985310 4.760484 5.092811 6.931996 13.794916 19 C 5.961591 4.299932 4.661137 6.215358 13.011983 20 C 5.277077 3.565469 3.633161 5.096502 12.197277 21 C 5.811632 4.647340 3.791436 2.385338 9.960067 22 C 6.764781 5.869395 4.853327 1.346982 8.930325 23 C 8.469957 7.993726 6.808788 2.311766 7.791390 24 C 8.888400 8.050538 7.003751 1.342098 6.875886 25 C 10.312423 9.361831 8.369834 2.445479 5.400574 26 C 11.298976 10.522975 9.451163 3.727570 4.841859 27 C 12.621195 11.749203 10.722146 4.873189 3.516124 28 C 13.042039 11.943261 11.032011 5.078625 2.596675 29 C 12.204149 10.939327 10.126976 4.232402 3.517411 30 C 10.834433 9.615775 8.774501 2.844785 4.841675 31 C 14.448102 13.297574 12.416804 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008885 16.499112 33 H 2.153290 3.245020 2.137685 6.584371 14.010486 34 H 4.381393 4.267499 3.734241 5.834945 13.226101 35 H 6.813519 5.650949 6.097568 7.868006 14.489094 36 H 6.324735 4.809355 4.208891 2.559733 9.756204 37 H 9.181665 8.887049 7.651033 3.346861 7.723346 38 H 11.137335 10.576568 9.420648 4.084864 5.639528 39 H 13.409573 12.647866 11.573326 5.834691 3.499345 40 H 12.708695 11.289456 10.582569 4.870151 3.500464 41 H 10.255288 8.881112 8.145371 2.486074 5.657667 42 H 4.219368 2.510786 2.057462 4.770721 11.990480 43 H 3.989593 3.243295 2.081174 4.521546 11.794236 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532991 0.000000 14 C 4.367467 3.299429 1.560037 0.000000 15 C 4.252660 3.831751 2.578851 1.570543 0.000000 16 C 4.427778 4.045675 3.617441 2.577503 1.401544 17 C 4.944745 5.058144 4.761392 3.849082 2.402682 18 C 5.338201 5.808266 5.141489 4.381037 2.810545 19 C 5.168345 5.644968 4.469103 3.880452 2.440701 20 C 4.617196 4.717393 3.187860 2.598381 1.398775 21 C 5.722903 4.671412 2.498615 1.486180 2.456445 22 C 6.866506 5.527993 3.556624 2.580254 3.657413 23 C 8.844990 7.170697 5.617441 4.755843 5.902812 24 C 9.055805 7.608136 5.668103 4.814766 5.817823 25 C 10.422044 9.034773 6.990111 6.187767 7.097687 26 C 11.523275 9.995824 8.109399 7.324504 8.308975 27 C 12.793262 11.321630 9.348277 8.587792 9.509382 28 C 13.070291 11.772614 9.613327 8.875305 9.666272 29 C 12.116546 10.975253 8.695416 7.968995 8.652602 30 C 10.771715 9.604684 7.352034 6.592749 7.318794 31 C 14.446566 13.182605 10.988635 10.272869 11.023347 32 H 1.081508 3.141382 4.475557 5.326656 5.009541 33 H 3.157259 1.079707 2.862581 3.405638 4.219986 34 H 4.570118 3.821553 3.856479 2.805632 2.181841 35 H 6.120833 6.762391 6.214394 5.466655 3.896303 36 H 6.010189 5.285842 2.907870 2.197385 2.686632 37 H 9.665303 7.883411 6.528153 5.703416 6.867673 38 H 11.488384 9.824649 8.151455 7.370114 8.444882 39 H 13.652875 12.098634 10.225511 9.473120 10.438831 40 H 12.513029 11.520718 9.149875 8.462362 9.023511 41 H 10.080527 9.075706 6.725159 5.985625 6.586617 42 H 3.759871 3.343555 1.087040 2.184044 2.840327 43 H 4.118144 2.776163 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388887 0.000000 20 C 2.397397 2.722805 2.373823 1.371359 0.000000 21 C 3.578373 4.712439 5.019787 4.309426 3.026426 22 C 4.545237 5.719455 6.145570 5.540612 4.330455 23 C 6.513262 7.714138 8.317365 7.868236 6.716729 24 C 6.617473 7.709682 8.083858 7.467474 6.358523 25 C 7.928345 8.932926 9.188784 8.509545 7.477652 26 C 9.051448 10.093355 10.442860 9.832671 8.791061 27 C 10.281851 11.261903 11.521836 10.866373 9.880786 28 C 10.524711 11.403665 11.494225 10.744197 9.840822 29 C 9.582108 10.396198 10.372461 9.551697 8.691510 30 C 8.252844 9.123031 9.166277 8.365201 7.437137 31 C 11.887939 12.719686 12.749775 11.979144 11.127964 32 H 5.087943 5.352020 5.601659 5.501218 5.182985 33 H 4.368622 5.523559 6.420611 6.307727 5.294343 34 H 1.082588 2.133852 3.406001 3.893248 3.399545 35 H 3.404631 2.140930 1.089632 2.180701 3.381503 36 H 3.964047 4.877331 4.875802 3.930042 2.713184 37 H 7.376598 8.585194 9.265932 8.885210 7.746782 38 H 9.092094 10.202036 10.688261 10.167461 9.083119 39 H 11.160516 12.165337 12.485844 11.872902 10.875449 40 H 9.997625 10.714427 10.551613 9.666166 8.897716 41 H 7.590789 8.391768 8.321552 7.447686 6.560386 42 H 4.076779 5.031592 5.114499 4.194523 2.943244 43 H 4.483461 5.720072 6.182653 5.515901 4.198038 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539860 2.235991 1.409190 0.000000 25 C 4.822120 3.621675 2.562730 1.475531 0.000000 26 C 6.043182 4.749167 3.027435 2.514716 1.405282 27 C 7.245269 6.010138 4.415549 3.787196 2.428110 28 C 7.443220 6.358457 5.234110 4.279245 2.803899 29 C 6.496119 5.572670 4.986602 3.768680 2.428348 30 C 5.126784 4.185648 3.809971 2.487750 1.406084 31 C 8.826309 7.775559 6.641349 5.712019 4.236695 32 H 6.656981 7.853612 9.889911 10.056914 11.404443 33 H 4.674014 5.282142 6.609720 7.220842 8.667104 34 H 3.901332 4.644501 6.318244 6.650433 8.024683 35 H 6.059032 7.147300 9.271892 9.006720 10.053339 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241059 2.946156 38 H 6.225621 4.863340 2.719384 2.752438 2.170140 39 H 8.178787 6.897147 5.066415 4.661754 3.410588 40 H 6.976665 6.213537 5.931900 4.635908 3.411491 41 H 4.500371 3.799959 4.087674 2.679764 2.153255 42 H 2.703464 3.884278 6.092713 5.901032 7.097300 43 H 2.757718 3.450106 5.174746 5.348123 6.663712 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434303 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457301 1.432796 2.458798 3.726251 32 H 12.536556 13.790839 14.020672 13.024028 11.692858 33 H 9.514185 10.867731 11.434435 10.747336 9.378154 34 H 9.033196 10.318163 10.700698 9.871155 8.522472 35 H 11.304363 12.339630 12.260125 11.121214 9.967535 36 H 6.271159 7.347234 7.339351 6.243758 4.940550 37 H 2.888626 4.224995 5.278701 5.317531 4.327480 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083939 2.161503 3.416393 3.881060 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303192 9.456036 9.569472 8.548524 7.259060 43 H 7.674947 8.927179 9.288911 8.478273 7.151413 31 32 33 34 35 31 C 0.000000 32 H 15.383462 0.000000 33 H 12.854823 4.172122 0.000000 34 H 12.090491 5.300902 3.923036 0.000000 35 H 13.473890 6.237896 7.399377 4.269381 0.000000 36 H 8.660146 6.851447 5.457013 4.524117 5.862888 37 H 6.613216 10.725190 7.217128 7.074353 10.206507 38 H 4.586291 12.530299 9.239982 8.945702 11.577048 39 H 2.679969 14.669052 11.578930 11.128802 13.305355 40 H 2.681365 13.371442 11.379403 10.386549 11.243345 41 H 4.602077 10.956627 8.960829 7.974147 9.108326 42 H 10.895396 4.603956 3.842260 4.549807 6.150009 43 H 10.665914 5.145464 2.773922 4.544950 7.263673 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625684 2.214926 0.000000 39 H 8.347165 4.664192 2.451738 0.000000 40 H 6.567031 6.342598 4.965633 4.311600 0.000000 41 H 4.134669 4.814871 4.308563 4.964228 2.477322 42 H 2.688724 7.065811 8.475860 10.387030 8.886750 43 H 3.309914 6.004408 7.638374 9.747297 9.010882 41 42 43 41 H 0.000000 42 H 6.525070 0.000000 43 H 6.645950 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099803 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7351067443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3364 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2927 230. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000183 -0.000000631 2 9 -0.000000580 0.000002514 0.000000255 3 9 0.000001142 -0.000000040 0.000000390 4 8 -0.000001038 0.000000108 -0.000000376 5 1 -0.000001218 0.000000635 -0.000000327 6 7 -0.000001332 -0.000000644 -0.000000587 7 7 -0.000000135 -0.000000609 -0.000000176 8 7 -0.000000534 -0.000000706 -0.000000354 9 7 0.000000238 0.000000002 0.000000061 10 7 0.000001706 -0.000000617 0.000000569 11 6 -0.000000642 -0.000000527 -0.000000309 12 6 -0.000001265 -0.000000725 -0.000000614 13 6 -0.000000258 -0.000000783 -0.000000254 14 6 -0.000000226 -0.000000085 -0.000000199 15 6 -0.000000091 0.000000920 0.000000038 16 6 -0.000000466 0.000001257 0.000000064 17 6 -0.000000144 0.000001955 0.000000253 18 6 0.000000816 0.000002296 0.000000789 19 6 0.000001039 0.000000237 0.000000635 20 6 0.000000613 0.000001090 0.000000242 21 6 0.000000137 -0.000000018 -0.000000135 22 6 -0.000000212 -0.000000280 -0.000000081 23 6 -0.000000920 -0.000000309 -0.000000234 24 6 -0.000000157 -0.000000382 0.000000062 25 6 0.000000251 -0.000000337 0.000000046 26 6 -0.000000129 -0.000000488 -0.000000102 27 6 0.000000233 -0.000000449 0.000000025 28 6 0.000001004 -0.000000472 0.000000332 29 6 0.000001393 -0.000000441 0.000000527 30 6 0.000001017 -0.000000287 0.000000352 31 6 0.000001453 -0.000000643 0.000000256 32 1 -0.000000475 -0.000000505 -0.000000274 33 1 -0.000001700 -0.000000749 -0.000000761 34 1 -0.000001045 0.000001295 -0.000000159 35 1 0.000000789 0.000002339 0.000000738 36 1 0.000000686 -0.000000044 0.000000251 37 1 -0.000001318 -0.000000401 -0.000000502 38 1 -0.000000709 -0.000000548 -0.000000368 39 1 -0.000000044 -0.000000645 -0.000000142 40 1 0.000002000 -0.000000364 0.000000670 41 1 0.000001326 -0.000000217 0.000000430 42 1 0.000000352 -0.000000919 -0.000000029 43 1 -0.000000467 -0.000001231 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000076 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 30 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00299 0.00512 0.00700 0.00940 Eigenvalues --- 0.01199 0.01469 0.01502 0.01599 0.01733 Eigenvalues --- 0.01754 0.01778 0.01953 0.02001 0.02016 Eigenvalues --- 0.02019 0.02083 0.02087 0.02090 0.02127 Eigenvalues --- 0.02130 0.02150 0.02159 0.02166 0.02242 Eigenvalues --- 0.02300 0.02327 0.02395 0.02421 0.02428 Eigenvalues --- 0.02523 0.04069 0.04709 0.04885 0.05465 Eigenvalues --- 0.05717 0.06482 0.06778 0.07186 0.07521 Eigenvalues --- 0.07787 0.08268 0.09392 0.11133 0.12868 Eigenvalues --- 0.14718 0.15512 0.15800 0.15963 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16049 0.16186 Eigenvalues --- 0.16225 0.17555 0.19133 0.19970 0.22041 Eigenvalues --- 0.22632 0.22892 0.23087 0.23353 0.23784 Eigenvalues --- 0.23925 0.24107 0.24242 0.24669 0.24983 Eigenvalues --- 0.25072 0.25171 0.25326 0.25668 0.25801 Eigenvalues --- 0.26604 0.28265 0.31225 0.33239 0.33534 Eigenvalues --- 0.34447 0.34632 0.35005 0.35042 0.35290 Eigenvalues --- 0.35387 0.35405 0.35489 0.35583 0.35708 Eigenvalues --- 0.35928 0.35995 0.36334 0.36816 0.38602 Eigenvalues --- 0.39252 0.39719 0.40407 0.41395 0.41903 Eigenvalues --- 0.42388 0.42623 0.44222 0.44835 0.44956 Eigenvalues --- 0.45799 0.45922 0.46121 0.46482 0.48128 Eigenvalues --- 0.48765 0.49403 0.50625 0.50685 0.51191 Eigenvalues --- 0.52098 0.52893 0.53406 0.54447 0.55796 Eigenvalues --- 0.58828 0.65037 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.16759842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03501 0.96499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 0.00000 0.00000 -0.00000 -0.00000 3.38073 R2 3.19958 0.00000 0.00000 -0.00000 0.00000 3.19958 R3 2.56572 -0.00000 0.00000 -0.00000 -0.00000 2.56572 R4 2.61932 -0.00000 -0.00000 0.00000 -0.00000 2.61932 R5 1.83170 0.00000 0.00000 -0.00000 0.00000 1.83170 R6 2.68128 -0.00000 0.00000 -0.00000 0.00000 2.68128 R7 2.57926 0.00000 -0.00000 0.00000 0.00000 2.57926 R8 2.50317 -0.00000 0.00000 -0.00000 -0.00000 2.50317 R9 2.57743 0.00000 0.00000 0.00000 0.00000 2.57743 R10 2.50226 -0.00000 -0.00000 0.00000 -0.00000 2.50226 R11 2.55458 0.00000 -0.00000 0.00000 0.00000 2.55458 R12 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R13 2.54543 0.00000 -0.00000 0.00000 -0.00000 2.54543 R14 2.53620 0.00000 0.00000 -0.00000 0.00000 2.53620 R15 2.19941 0.00000 -0.00000 0.00000 0.00000 2.19941 R16 2.04375 0.00000 -0.00000 0.00000 0.00000 2.04375 R17 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94804 -0.00000 -0.00000 -0.00000 -0.00000 2.94804 R19 2.05421 0.00000 -0.00000 0.00000 0.00000 2.05421 R20 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R21 2.96790 0.00000 -0.00000 0.00000 0.00000 2.96790 R22 2.80847 0.00000 0.00000 -0.00000 -0.00000 2.80847 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R25 2.62668 -0.00000 0.00000 -0.00000 0.00000 2.62668 R26 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64237 -0.00000 -0.00000 0.00000 -0.00000 2.64237 R28 2.62462 -0.00000 -0.00000 -0.00000 -0.00000 2.62462 R29 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R30 2.59149 -0.00000 0.00000 -0.00000 -0.00000 2.59149 R31 2.61159 0.00000 0.00000 -0.00000 0.00000 2.61159 R32 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R33 2.66298 0.00000 0.00000 -0.00000 0.00000 2.66298 R34 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R35 2.78835 0.00000 0.00000 0.00000 0.00000 2.78835 R36 2.65560 0.00000 0.00000 -0.00000 0.00000 2.65560 R37 2.65711 0.00000 0.00000 -0.00000 0.00000 2.65711 R38 2.62460 0.00000 -0.00000 0.00000 -0.00000 2.62460 R39 2.04816 0.00000 -0.00000 0.00000 -0.00000 2.04816 R40 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R41 2.04835 -0.00000 0.00000 -0.00000 0.00000 2.04835 R42 2.65679 -0.00000 -0.00000 0.00000 -0.00000 2.65679 R43 2.70759 -0.00000 -0.00000 -0.00000 -0.00000 2.70759 R44 2.62252 -0.00000 -0.00000 0.00000 -0.00000 2.62252 R45 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R46 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90979 -0.00000 -0.00000 0.00000 -0.00000 1.90979 A3 1.78925 -0.00000 0.00000 -0.00000 0.00000 1.78925 A4 1.78550 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0.05814 D59 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D60 -0.04528 -0.00000 -0.00000 0.00000 -0.00000 -0.04528 D61 0.05022 0.00000 0.00000 -0.00000 0.00000 0.05022 D62 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D63 -3.11540 -0.00000 0.00000 -0.00000 0.00000 -3.11540 D64 0.07293 0.00000 0.00000 -0.00000 0.00000 0.07293 D65 0.07295 0.00000 0.00000 -0.00000 0.00000 0.07295 D66 -3.02192 0.00000 0.00000 -0.00000 0.00000 -3.02192 D67 -0.03416 -0.00000 0.00000 -0.00000 -0.00000 -0.03416 D68 3.05845 -0.00000 0.00000 -0.00000 -0.00000 3.05845 D69 3.07088 -0.00000 0.00000 -0.00000 -0.00000 3.07088 D70 -0.03108 0.00000 -0.00000 0.00000 -0.00000 -0.03108 D71 0.06460 -0.00000 0.00000 0.00000 0.00000 0.06460 D72 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D73 -3.07513 -0.00000 0.00000 -0.00000 0.00000 -3.07513 D74 0.01355 -0.00000 0.00000 0.00000 0.00000 0.01355 D75 0.00375 0.00000 -0.00000 -0.00000 -0.00000 0.00375 D76 3.13670 -0.00000 -0.00000 0.00000 -0.00000 3.13670 D77 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-0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D96 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D100 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14072 -0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.842292D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176299 5.334368 7.729568 2 9 0 -0.349786 7.449403 1.365927 3 9 0 2.901618 10.173295 4.808843 4 8 0 2.669685 5.922741 5.014148 5 1 0 1.721496 5.726665 4.969136 6 7 0 5.256991 6.049663 1.668705 7 7 0 4.960353 8.130070 2.528972 8 7 0 4.756518 7.180311 3.486406 9 7 0 1.852908 7.721156 8.754183 10 7 0 -0.049985 9.150996 15.999950 11 6 0 5.256461 7.399290 1.465196 12 6 0 4.935151 5.952412 2.949949 13 6 0 4.376193 7.547715 4.836379 14 6 0 2.857181 7.325631 5.113867 15 6 0 1.976883 8.111163 4.077228 16 6 0 1.169229 7.414524 3.167991 17 6 0 0.428874 8.137378 2.239876 18 6 0 0.422663 9.535481 2.218497 19 6 0 1.248274 10.224511 3.097479 20 6 0 2.010155 9.506375 3.983167 21 6 0 2.501249 7.840641 6.461757 22 6 0 2.169018 7.118060 7.591983 23 6 0 1.760547 5.492964 9.363193 24 6 0 1.630231 6.843277 9.744623 25 6 0 1.271779 7.317591 11.095078 26 6 0 1.090592 6.424433 12.164779 27 6 0 0.750781 6.891156 13.427981 28 6 0 0.586604 8.270073 13.641677 29 6 0 0.767309 9.172511 12.578875 30 6 0 1.106613 8.695616 11.320556 31 6 0 0.235451 8.755925 14.943039 32 1 0 5.486257 7.854725 0.511554 33 1 0 4.821570 5.043916 3.522225 34 1 0 1.136967 6.333009 3.132167 35 1 0 -0.266160 10.037416 1.539614 36 1 0 2.500489 8.917597 6.585911 37 1 0 1.622587 4.614351 9.977373 38 1 0 1.216445 5.357152 12.024125 39 1 0 0.613519 6.195468 14.247799 40 1 0 0.640956 10.236428 12.744540 41 1 0 1.246400 9.386204 10.497835 42 1 0 4.628042 8.596234 4.973621 43 1 0 4.940594 6.938104 5.545226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165919 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975682 4.261825 0.000000 5 H 2.825018 4.499016 4.603357 0.969295 0.000000 6 N 6.836401 5.786787 5.693206 4.231105 4.847360 7 N 6.527871 5.478463 3.689306 4.036776 4.713910 8 N 5.298061 5.535629 3.761310 2.875821 3.677353 9 N 2.617474 7.714404 4.762193 4.229573 4.280402 10 N 9.376684 14.735668 11.618860 11.768861 11.685163 11 C 7.279675 5.607351 4.941697 4.633214 5.250833 12 C 5.553198 5.716701 5.040496 3.064985 3.802060 13 C 4.255465 5.864177 3.011445 2.363115 3.221996 14 C 3.357174 4.934269 2.864298 1.418873 1.966575 15 C 4.592379 3.633520 2.375455 2.479311 2.558623 16 C 5.113631 2.357129 3.647518 2.808038 2.529425 17 C 6.406799 1.357722 4.105973 4.197908 3.864100 18 C 7.148180 2.382283 3.641692 5.090841 4.874429 19 C 6.799337 3.640507 2.380113 4.919274 4.894656 20 C 5.609703 4.080490 1.386085 3.786864 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702744 22 C 1.789005 6.724428 4.197264 2.885254 3.002596 23 C 1.693143 8.499260 6.629452 4.463791 4.400441 24 C 2.575935 8.630782 6.088297 4.930035 4.905143 25 C 4.009737 9.864240 7.094235 6.393549 6.345113 26 C 4.694475 10.942598 8.452430 7.340079 7.256873 27 C 6.076808 12.125017 9.470378 8.684044 8.593625 28 C 6.789589 12.338734 9.327405 9.180602 9.108780 29 C 6.342899 11.399439 8.119743 8.450156 8.407881 30 C 5.033627 10.137494 6.914331 7.064192 7.037989 31 C 8.216332 13.652380 10.574465 10.608267 10.529174 32 H 8.331131 5.912161 5.524747 5.651459 6.210644 33 H 4.978308 6.097451 5.626023 2.762023 3.488575 34 H 4.818048 2.564444 4.546761 2.461584 2.020837 35 H 8.148606 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126002 2.212612 3.386478 3.660989 37 H 2.424386 9.278188 7.697498 5.238502 5.131225 38 H 4.400575 10.973959 8.837156 7.181335 7.082689 39 H 6.758040 12.978557 10.495351 9.463748 9.356334 40 H 7.178956 11.756782 8.251658 9.081994 9.053311 41 H 4.994536 9.470520 5.976946 6.640192 6.647139 42 H 4.924029 6.253755 2.344102 3.314268 4.084416 43 H 3.871001 6.761368 3.894374 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036521 6.969697 6.039283 0.000000 10 N 15.593808 14.408783 13.548979 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050907 15.571959 12 C 1.324622 2.218118 1.351825 6.805719 14.331261 13 C 3.613049 2.450409 1.449848 4.663286 12.115563 14 C 4.388203 3.428139 2.505439 3.796960 11.414481 15 C 4.561785 3.361332 2.990306 4.694825 12.138399 16 C 4.562949 3.910623 3.609001 5.636221 13.006190 17 C 5.291078 4.540697 4.604163 6.681116 13.805664 18 C 5.985310 4.760484 5.092811 6.931996 13.794914 19 C 5.961591 4.299932 4.661137 6.215358 13.011981 20 C 5.277077 3.565469 3.633161 5.096502 12.197276 21 C 5.811632 4.647339 3.791436 2.385338 9.960067 22 C 6.764781 5.869395 4.853327 1.346982 8.930325 23 C 8.469957 7.993726 6.808788 2.311766 7.791391 24 C 8.888401 8.050539 7.003752 1.342098 6.875886 25 C 10.312423 9.361831 8.369835 2.445479 5.400574 26 C 11.298978 10.522976 9.451165 3.727570 4.841859 27 C 12.621197 11.749204 10.722147 4.873189 3.516124 28 C 13.042040 11.943262 11.032012 5.078625 2.596675 29 C 12.204148 10.939326 10.126976 4.232402 3.517411 30 C 10.834433 9.615774 8.774500 2.844784 4.841675 31 C 14.448103 13.297574 12.416805 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008885 16.499112 33 H 2.153290 3.245020 2.137685 6.584371 14.010487 34 H 4.381393 4.267500 3.734241 5.834945 13.226100 35 H 6.813518 5.650950 6.097568 7.868006 14.489091 36 H 6.324735 4.809355 4.208891 2.559733 9.756203 37 H 9.181665 8.887049 7.651034 3.346861 7.723346 38 H 11.137338 10.576571 9.420651 4.084864 5.639528 39 H 13.409575 12.647868 11.573328 5.834691 3.499345 40 H 12.708694 11.289454 10.582568 4.870151 3.500464 41 H 10.255286 8.881110 8.145369 2.486074 5.657667 42 H 4.219368 2.510786 2.057462 4.770721 11.990480 43 H 3.989593 3.243295 2.081174 4.521546 11.794237 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532991 0.000000 14 C 4.367467 3.299429 1.560037 0.000000 15 C 4.252660 3.831751 2.578851 1.570543 0.000000 16 C 4.427778 4.045675 3.617441 2.577503 1.401544 17 C 4.944745 5.058143 4.761392 3.849082 2.402682 18 C 5.338201 5.808266 5.141489 4.381037 2.810545 19 C 5.168345 5.644968 4.469103 3.880452 2.440701 20 C 4.617195 4.717393 3.187860 2.598381 1.398775 21 C 5.722902 4.671412 2.498615 1.486180 2.456445 22 C 6.866507 5.527993 3.556624 2.580254 3.657413 23 C 8.844990 7.170698 5.617442 4.755843 5.902812 24 C 9.055805 7.608136 5.668104 4.814766 5.817823 25 C 10.422044 9.034774 6.990112 6.187767 7.097686 26 C 11.523276 9.995826 8.109401 7.324504 8.308974 27 C 12.793263 11.321632 9.348279 8.587793 9.509380 28 C 13.070292 11.772615 9.613327 8.875305 9.666271 29 C 12.116545 10.975252 8.695416 7.968995 8.652602 30 C 10.771714 9.604683 7.352033 6.592749 7.318794 31 C 14.446566 13.182606 10.988635 10.272869 11.023346 32 H 1.081508 3.141382 4.475557 5.326656 5.009541 33 H 3.157259 1.079707 2.862581 3.405638 4.219985 34 H 4.570119 3.821552 3.856479 2.805632 2.181841 35 H 6.120832 6.762391 6.214394 5.466655 3.896303 36 H 6.010189 5.285842 2.907870 2.197385 2.686632 37 H 9.665303 7.883412 6.528154 5.703416 6.867673 38 H 11.488387 9.824652 8.151458 7.370115 8.444880 39 H 13.652877 12.098636 10.225513 9.473120 10.438829 40 H 12.513027 11.520717 9.149874 8.462362 9.023511 41 H 10.080526 9.075704 6.725157 5.985624 6.586617 42 H 3.759871 3.343555 1.087040 2.184044 2.840327 43 H 4.118144 2.776163 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388886 0.000000 20 C 2.397397 2.722805 2.373823 1.371359 0.000000 21 C 3.578373 4.712439 5.019787 4.309426 3.026426 22 C 4.545236 5.719454 6.145569 5.540611 4.330455 23 C 6.513262 7.714138 8.317364 7.868236 6.716729 24 C 6.617472 7.709681 8.083857 7.467473 6.358523 25 C 7.928344 8.932925 9.188783 8.509544 7.477651 26 C 9.051445 10.093352 10.442857 9.832670 8.791060 27 C 10.281849 11.261900 11.521833 10.866371 9.880785 28 C 10.524710 11.403664 11.494223 10.744196 9.840821 29 C 9.582109 10.396198 10.372461 9.551697 8.691509 30 C 8.252844 9.123032 9.166277 8.365201 7.437136 31 C 11.887938 12.719685 12.749774 11.979143 11.127963 32 H 5.087944 5.352020 5.601659 5.501218 5.182985 33 H 4.368622 5.523559 6.420611 6.307727 5.294342 34 H 1.082588 2.133852 3.406001 3.893248 3.399545 35 H 3.404631 2.140930 1.089632 2.180701 3.381503 36 H 3.964047 4.877331 4.875802 3.930042 2.713184 37 H 7.376598 8.585193 9.265932 8.885210 7.746781 38 H 9.092091 10.202032 10.688257 10.167458 9.083118 39 H 11.160514 12.165333 12.485840 11.872900 10.875448 40 H 9.997626 10.714428 10.551614 9.666166 8.897716 41 H 7.590791 8.391770 8.321554 7.447687 6.560386 42 H 4.076779 5.031592 5.114499 4.194523 2.943244 43 H 4.483461 5.720072 6.182653 5.515901 4.198038 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539861 2.235991 1.409190 0.000000 25 C 4.822120 3.621675 2.562730 1.475531 0.000000 26 C 6.043182 4.749167 3.027435 2.514716 1.405282 27 C 7.245270 6.010138 4.415549 3.787196 2.428110 28 C 7.443220 6.358457 5.234110 4.279245 2.803899 29 C 6.496118 5.572670 4.986602 3.768680 2.428348 30 C 5.126784 4.185648 3.809971 2.487750 1.406084 31 C 8.826309 7.775559 6.641349 5.712020 4.236695 32 H 6.656981 7.853612 9.889911 10.056915 11.404443 33 H 4.674014 5.282142 6.609721 7.220843 8.667105 34 H 3.901332 4.644501 6.318244 6.650432 8.024683 35 H 6.059032 7.147300 9.271891 9.006719 10.053338 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241059 2.946156 38 H 6.225622 4.863340 2.719384 2.752438 2.170140 39 H 8.178787 6.897148 5.066415 4.661754 3.410588 40 H 6.976664 6.213537 5.931900 4.635908 3.411491 41 H 4.500371 3.799958 4.087674 2.679764 2.153255 42 H 2.703464 3.884278 6.092713 5.901033 7.097300 43 H 2.757718 3.450106 5.174747 5.348124 6.663713 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434303 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457301 1.432796 2.458798 3.726251 32 H 12.536557 13.790841 14.020672 13.024027 11.692857 33 H 9.514187 10.867733 11.434436 10.747336 9.378154 34 H 9.033194 10.318161 10.700697 9.871155 8.522473 35 H 11.304360 12.339626 12.260123 11.121214 9.967535 36 H 6.271159 7.347235 7.339351 6.243757 4.940549 37 H 2.888626 4.224995 5.278702 5.317531 4.327481 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083939 2.161503 3.416393 3.881060 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303194 9.456038 9.569472 8.548523 7.259058 43 H 7.674950 8.927181 9.288912 8.478272 7.151412 31 32 33 34 35 31 C 0.000000 32 H 15.383462 0.000000 33 H 12.854824 4.172122 0.000000 34 H 12.090490 5.300902 3.923035 0.000000 35 H 13.473887 6.237896 7.399377 4.269381 0.000000 36 H 8.660146 6.851447 5.457013 4.524117 5.862888 37 H 6.613216 10.725190 7.217129 7.074352 10.206506 38 H 4.586291 12.530301 9.239986 8.945699 11.577044 39 H 2.679969 14.669054 11.578933 11.128800 13.305351 40 H 2.681365 13.371440 11.379402 10.386550 11.243346 41 H 4.602077 10.956625 8.960828 7.974148 9.108328 42 H 10.895396 4.603956 3.842260 4.549807 6.150009 43 H 10.665915 5.145464 2.773922 4.544950 7.263673 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625685 2.214926 0.000000 39 H 8.347165 4.664192 2.451738 0.000000 40 H 6.567030 6.342599 4.965633 4.311600 0.000000 41 H 4.134668 4.814871 4.308563 4.964228 2.477322 42 H 2.688724 7.065811 8.475863 10.387033 8.886747 43 H 3.309915 6.004409 7.638379 9.747300 9.010880 41 42 43 41 H 0.000000 42 H 6.525067 0.000000 43 H 6.645947 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099803 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7351188482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000005 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2380 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3228 998. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001138 -0.000000156 -0.000000438 2 9 -0.000000592 0.000002484 0.000000226 3 9 0.000001203 0.000000037 0.000000465 4 8 -0.000001067 0.000000113 -0.000000371 5 1 -0.000001195 0.000000630 -0.000000339 6 7 -0.000001335 -0.000000624 -0.000000593 7 7 -0.000000127 -0.000000616 -0.000000171 8 7 -0.000000549 -0.000000706 -0.000000336 9 7 0.000000246 -0.000000209 0.000000082 10 7 0.000001722 -0.000000639 0.000000511 11 6 -0.000000636 -0.000000551 -0.000000318 12 6 -0.000001263 -0.000000715 -0.000000619 13 6 -0.000000248 -0.000000773 -0.000000243 14 6 -0.000000293 -0.000000044 -0.000000092 15 6 0.000000011 0.000000680 0.000000142 16 6 -0.000000453 0.000001291 0.000000057 17 6 -0.000000192 0.000001831 0.000000250 18 6 0.000000599 0.000001871 0.000000571 19 6 0.000001057 0.000001310 0.000000618 20 6 0.000000735 0.000000643 0.000000378 21 6 0.000000086 -0.000000086 0.000000009 22 6 -0.000000192 -0.000000168 -0.000000115 23 6 -0.000000888 -0.000000260 -0.000000384 24 6 -0.000000126 -0.000000276 -0.000000103 25 6 0.000000257 -0.000000365 0.000000038 26 6 -0.000000111 -0.000000469 -0.000000167 27 6 0.000000255 -0.000000555 -0.000000004 28 6 0.000001022 -0.000000512 0.000000271 29 6 0.000001407 -0.000000376 0.000000430 30 6 0.000001024 -0.000000333 0.000000320 31 6 0.000001392 -0.000000557 0.000000480 32 1 -0.000000475 -0.000000505 -0.000000269 33 1 -0.000001702 -0.000000751 -0.000000761 34 1 -0.000001046 0.000001307 -0.000000157 35 1 0.000000787 0.000002385 0.000000716 36 1 0.000000692 -0.000000119 0.000000235 37 1 -0.000001303 -0.000000325 -0.000000553 38 1 -0.000000706 -0.000000518 -0.000000351 39 1 -0.000000041 -0.000000642 -0.000000121 40 1 0.000001986 -0.000000347 0.000000684 41 1 0.000001313 -0.000000226 0.000000450 42 1 0.000000356 -0.000000933 -0.000000036 43 1 -0.000000471 -0.000001221 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000000768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000008 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 31 Trust test= 0.00D+00 RLast= 9.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00292 0.00513 0.00671 0.00950 Eigenvalues --- 0.01199 0.01469 0.01504 0.01599 0.01733 Eigenvalues --- 0.01754 0.01777 0.01949 0.01986 0.02016 Eigenvalues --- 0.02019 0.02081 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02150 0.02159 0.02166 0.02241 Eigenvalues --- 0.02302 0.02326 0.02396 0.02420 0.02429 Eigenvalues --- 0.02524 0.04060 0.04705 0.04878 0.05453 Eigenvalues --- 0.05725 0.06476 0.06781 0.07188 0.07492 Eigenvalues --- 0.07815 0.08268 0.09400 0.11819 0.12894 Eigenvalues --- 0.14384 0.15279 0.15809 0.15963 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16054 0.16145 Eigenvalues --- 0.16246 0.17586 0.18778 0.19901 0.22036 Eigenvalues --- 0.22630 0.22916 0.23075 0.23337 0.23777 Eigenvalues --- 0.23939 0.24111 0.24216 0.24641 0.24981 Eigenvalues --- 0.25045 0.25146 0.25318 0.25673 0.25800 Eigenvalues --- 0.26590 0.28278 0.31172 0.33252 0.33621 Eigenvalues --- 0.34443 0.34673 0.35009 0.35038 0.35296 Eigenvalues --- 0.35384 0.35403 0.35479 0.35581 0.35700 Eigenvalues --- 0.35937 0.35994 0.36320 0.36702 0.38589 Eigenvalues --- 0.39273 0.39630 0.40305 0.41443 0.41911 Eigenvalues --- 0.42320 0.42599 0.44085 0.44815 0.44962 Eigenvalues --- 0.45760 0.45991 0.46136 0.46318 0.47543 Eigenvalues --- 0.48377 0.49385 0.50596 0.50628 0.51151 Eigenvalues --- 0.52182 0.52858 0.53427 0.54362 0.55727 Eigenvalues --- 0.58822 0.65082 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.48350227D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.31199359D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 -0.00000 0.00000 -0.00000 -0.00000 3.38073 R2 3.19958 -0.00000 0.00000 -0.00000 -0.00000 3.19958 R3 2.56572 -0.00000 0.00000 -0.00000 -0.00000 2.56572 R4 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R5 1.83170 0.00000 0.00000 -0.00000 -0.00000 1.83170 R6 2.68128 -0.00000 0.00000 -0.00000 -0.00000 2.68128 R7 2.57926 0.00000 0.00000 0.00000 0.00000 2.57926 R8 2.50317 -0.00000 0.00000 -0.00000 -0.00000 2.50317 R9 2.57743 0.00000 0.00000 0.00000 0.00000 2.57743 R10 2.50226 -0.00000 0.00000 -0.00000 -0.00000 2.50226 R11 2.55458 0.00000 0.00000 0.00000 0.00000 2.55458 R12 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R13 2.54543 0.00000 0.00000 0.00000 0.00000 2.54543 R14 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R15 2.19941 -0.00000 0.00000 -0.00000 -0.00000 2.19941 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94804 -0.00000 0.00000 0.00000 0.00000 2.94804 R19 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R20 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R21 2.96790 0.00000 0.00000 0.00000 0.00000 2.96790 R22 2.80847 -0.00000 0.00000 0.00000 0.00000 2.80847 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R25 2.62668 0.00000 0.00000 0.00000 0.00000 2.62668 R26 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R28 2.62462 0.00000 0.00000 0.00000 0.00000 2.62462 R29 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R30 2.59149 0.00000 0.00000 0.00000 0.00000 2.59149 R31 2.61159 -0.00000 0.00000 -0.00000 -0.00000 2.61159 R32 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R33 2.66298 -0.00000 0.00000 -0.00000 -0.00000 2.66298 R34 2.04249 -0.00000 0.00000 -0.00000 -0.00000 2.04249 R35 2.78835 -0.00000 0.00000 -0.00000 -0.00000 2.78835 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65711 -0.00000 0.00000 -0.00000 -0.00000 2.65711 R38 2.62460 0.00000 0.00000 0.00000 0.00000 2.62460 R39 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R40 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R41 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R42 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R43 2.70759 0.00000 0.00000 0.00000 0.00000 2.70759 R44 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R45 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R46 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55061 -0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A3 1.78925 0.00000 0.00000 0.00000 0.00000 1.78925 A4 1.78550 -0.00000 0.00000 -0.00000 -0.00000 1.78550 A5 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 A6 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A7 2.25796 -0.00000 0.00000 -0.00000 -0.00000 2.25796 A8 1.96363 -0.00000 0.00000 -0.00000 -0.00000 1.96363 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.15052 -0.00000 0.00000 -0.00000 -0.00000 2.15052 A11 2.12175 -0.00000 0.00000 0.00000 0.00000 2.12175 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.21431 0.00000 0.00000 0.00000 0.00000 2.21431 A14 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A15 1.96597 -0.00000 0.00000 0.00000 0.00000 1.96597 A16 1.87676 0.00000 0.00000 -0.00000 -0.00000 1.87676 A17 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A18 1.91819 0.00000 0.00000 -0.00000 -0.00000 1.91819 A19 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83063 -0.00000 0.00000 0.00000 0.00000 1.83063 A22 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A23 1.95489 -0.00000 0.00000 -0.00000 -0.00000 1.95489 A24 1.93602 -0.00000 0.00000 -0.00000 -0.00000 1.93602 A25 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A26 1.86614 -0.00000 0.00000 0.00000 0.00000 1.86614 A27 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A28 2.12933 -0.00000 0.00000 0.00000 0.00000 2.12933 A29 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A30 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A31 2.13554 0.00000 0.00000 0.00000 0.00000 2.13554 A32 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A33 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A34 2.08778 -0.00000 0.00000 -0.00000 -0.00000 2.08778 A35 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A36 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A37 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A38 2.14308 0.00000 0.00000 0.00000 0.00000 2.14308 A39 2.07053 -0.00000 0.00000 -0.00000 -0.00000 2.07053 A40 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 A41 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A42 2.15622 0.00000 0.00000 0.00000 0.00000 2.15622 A43 2.23713 0.00000 0.00000 -0.00000 -0.00000 2.23713 A44 2.03565 -0.00000 0.00000 -0.00000 -0.00000 2.03565 A45 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A46 1.96168 -0.00000 0.00000 -0.00000 -0.00000 1.96168 A47 2.19348 0.00000 0.00000 0.00000 0.00000 2.19348 A48 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A49 1.95371 0.00000 0.00000 0.00000 0.00000 1.95371 A50 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A51 2.23106 0.00000 0.00000 -0.00000 -0.00000 2.23106 A52 1.99510 0.00000 0.00000 0.00000 0.00000 1.99510 A53 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A54 2.18734 -0.00000 0.00000 -0.00000 -0.00000 2.18734 A55 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A56 2.08328 -0.00000 0.00000 0.00000 0.00000 2.08328 A57 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A58 2.10631 0.00000 0.00000 -0.00000 -0.00000 2.10631 A59 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09062 A62 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A63 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A64 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A65 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A68 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A71 2.08044 -0.00000 0.00000 0.00000 0.00000 2.08044 A72 2.09571 -0.00000 0.00000 0.00000 0.00000 2.09571 A73 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D2 3.08614 -0.00000 0.00000 -0.00000 -0.00000 3.08614 D3 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D4 3.13772 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D5 -2.91241 0.00000 0.00000 0.00000 0.00000 -2.91241 D6 -0.81139 0.00000 0.00000 0.00000 0.00000 -0.81139 D7 1.28480 -0.00000 0.00000 0.00000 0.00000 1.28480 D8 0.00204 0.00000 0.00000 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-3.08482 0.00000 0.00000 0.00000 0.00000 -3.08482 D28 -0.00913 0.00000 0.00000 -0.00000 -0.00000 -0.00913 D29 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13040 0.00000 0.00000 -0.00000 -0.00000 1.13040 D31 -0.98264 -0.00000 0.00000 -0.00000 -0.00000 -0.98264 D32 -3.04575 0.00000 0.00000 -0.00000 -0.00000 -3.04575 D33 -3.06056 -0.00000 0.00000 -0.00000 -0.00000 -3.06056 D34 1.10959 -0.00000 0.00000 -0.00000 -0.00000 1.10959 D35 -0.95352 0.00000 0.00000 -0.00000 -0.00000 -0.95352 D36 -0.97328 0.00000 0.00000 -0.00000 -0.00000 -0.97328 D37 -3.08631 -0.00000 0.00000 -0.00000 -0.00000 -3.08631 D38 1.13376 0.00000 0.00000 -0.00000 -0.00000 1.13376 D39 -0.03723 -0.00000 0.00000 -0.00000 -0.00000 -0.03723 D40 -3.12841 0.00000 0.00000 -0.00000 -0.00000 -3.12841 D41 2.00126 -0.00000 0.00000 -0.00000 -0.00000 2.00126 D42 -1.08992 -0.00000 0.00000 -0.00000 -0.00000 -1.08992 D43 -2.18450 0.00000 0.00000 -0.00000 -0.00000 -2.18450 D44 1.00751 0.00000 0.00000 -0.00000 -0.00000 1.00751 D45 0.12775 -0.00000 0.00000 0.00000 0.00000 0.12775 D46 -3.01574 -0.00000 0.00000 -0.00000 -0.00000 -3.01574 D47 -1.90301 -0.00000 0.00000 0.00000 0.00000 -1.90301 D48 1.23669 -0.00000 0.00000 -0.00000 -0.00000 1.23669 D49 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 D50 -0.86891 0.00000 0.00000 0.00000 0.00000 -0.86891 D51 -3.11229 0.00000 0.00000 0.00000 0.00000 -3.11229 D52 -0.02195 0.00000 0.00000 0.00000 0.00000 -0.02195 D53 -0.01901 -0.00000 0.00000 -0.00000 -0.00000 -0.01901 D54 3.07133 -0.00000 0.00000 -0.00000 -0.00000 3.07133 D55 0.04768 -0.00000 0.00000 -0.00000 -0.00000 0.04768 D56 -3.13271 0.00000 0.00000 -0.00000 -0.00000 -3.13271 D57 -3.04467 -0.00000 0.00000 -0.00000 -0.00000 -3.04467 D58 0.05814 0.00000 0.00000 0.00000 0.00000 0.05814 D59 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D60 -0.04528 0.00000 0.00000 0.00000 0.00000 -0.04528 D61 0.05022 -0.00000 0.00000 -0.00000 -0.00000 0.05022 D62 -3.13747 -0.00000 0.00000 0.00000 0.00000 -3.13747 D63 -3.11540 0.00000 0.00000 0.00000 0.00000 -3.11540 D64 0.07293 0.00000 0.00000 -0.00000 -0.00000 0.07293 D65 0.07295 0.00000 0.00000 -0.00000 -0.00000 0.07295 D66 -3.02192 -0.00000 0.00000 -0.00000 -0.00000 -3.02192 D67 -0.03416 -0.00000 0.00000 -0.00000 -0.00000 -0.03416 D68 3.05845 0.00000 0.00000 0.00000 0.00000 3.05845 D69 3.07088 0.00000 0.00000 0.00000 0.00000 3.07088 D70 -0.03108 -0.00000 0.00000 0.00000 0.00000 -0.03108 D71 0.06460 0.00000 0.00000 -0.00000 -0.00000 0.06460 D72 -3.12991 0.00000 0.00000 -0.00000 -0.00000 -3.12991 D73 -3.07513 0.00000 0.00000 -0.00000 -0.00000 -3.07513 D74 0.01355 0.00000 0.00000 -0.00000 -0.00000 0.01355 D75 0.00375 -0.00000 0.00000 0.00000 0.00000 0.00375 D76 3.13670 -0.00000 0.00000 -0.00000 -0.00000 3.13670 D77 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D78 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D79 -3.09212 0.00000 0.00000 0.00001 0.00001 -3.09211 D80 0.04959 0.00000 0.00000 0.00001 0.00001 0.04960 D81 0.05860 0.00000 0.00000 0.00001 0.00001 0.05861 D82 -3.08287 0.00000 0.00000 0.00001 0.00001 -3.08287 D83 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D87 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D88 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13682 D94 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D95 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D96 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D106 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.253138D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176295 5.334369 7.729567 2 9 0 -0.349785 7.449406 1.365925 3 9 0 2.901619 10.173295 4.808844 4 8 0 2.669682 5.922741 5.014147 5 1 0 1.721494 5.726666 4.969134 6 7 0 5.256991 6.049660 1.668706 7 7 0 4.960355 8.130068 2.528973 8 7 0 4.756518 7.180309 3.486407 9 7 0 1.852907 7.721156 8.754183 10 7 0 -0.049982 9.150995 15.999951 11 6 0 5.256463 7.399288 1.465197 12 6 0 4.935150 5.952410 2.949950 13 6 0 4.376192 7.547714 4.836379 14 6 0 2.857180 7.325631 5.113867 15 6 0 1.976883 8.111164 4.077228 16 6 0 1.169229 7.414525 3.167989 17 6 0 0.428875 8.137381 2.239874 18 6 0 0.422665 9.535483 2.218496 19 6 0 1.248277 10.224513 3.097478 20 6 0 2.010156 9.506376 3.983166 21 6 0 2.501248 7.840641 6.461757 22 6 0 2.169016 7.118060 7.591982 23 6 0 1.760544 5.492964 9.363192 24 6 0 1.630229 6.843278 9.744623 25 6 0 1.271779 7.317591 11.095079 26 6 0 1.090601 6.424434 12.164781 27 6 0 0.750790 6.891157 13.427983 28 6 0 0.586605 8.270073 13.641677 29 6 0 0.767301 9.172510 12.578874 30 6 0 1.106604 8.695615 11.320554 31 6 0 0.235453 8.755924 14.943041 32 1 0 5.486260 7.854722 0.511555 33 1 0 4.821567 5.043914 3.522226 34 1 0 1.136966 6.333011 3.132166 35 1 0 -0.266156 10.037419 1.539612 36 1 0 2.500488 8.917597 6.585911 37 1 0 1.622583 4.614351 9.977372 38 1 0 1.216461 5.357153 12.024128 39 1 0 0.613536 6.195469 14.247803 40 1 0 0.640942 10.236426 12.744538 41 1 0 1.246384 9.386203 10.497832 42 1 0 4.628042 8.596233 4.973621 43 1 0 4.940593 6.938102 5.545227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165920 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975683 4.261825 0.000000 5 H 2.825019 4.499016 4.603357 0.969295 0.000000 6 N 6.836400 5.786786 5.693207 4.231105 4.847359 7 N 6.527871 5.478463 3.689306 4.036776 4.713910 8 N 5.298061 5.535628 3.761310 2.875821 3.677353 9 N 2.617474 7.714406 4.762193 4.229573 4.280403 10 N 9.376684 14.735671 11.618861 11.768861 11.685164 11 C 7.279674 5.607350 4.941698 4.633214 5.250833 12 C 5.553197 5.716701 5.040496 3.064985 3.802059 13 C 4.255465 5.864177 3.011445 2.363115 3.221996 14 C 3.357174 4.934269 2.864298 1.418873 1.966575 15 C 4.592379 3.633520 2.375455 2.479311 2.558623 16 C 5.113632 2.357129 3.647519 2.808039 2.529425 17 C 6.406800 1.357722 4.105973 4.197908 3.864100 18 C 7.148181 2.382283 3.641692 5.090841 4.874428 19 C 6.799337 3.640507 2.380113 4.919274 4.894656 20 C 5.609703 4.080490 1.386085 3.786864 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702745 22 C 1.789005 6.724429 4.197264 2.885253 3.002596 23 C 1.693143 8.499261 6.629452 4.463791 4.400441 24 C 2.575935 8.630784 6.088297 4.930035 4.905144 25 C 4.009736 9.864243 7.094235 6.393549 6.345114 26 C 4.694475 10.942604 8.452429 7.340079 7.256875 27 C 6.076808 12.125022 9.470378 8.684044 8.593627 28 C 6.789589 12.338737 9.327406 9.180602 9.108781 29 C 6.342899 11.399438 8.119744 8.450156 8.407880 30 C 5.033627 10.137493 6.914332 7.064192 7.037988 31 C 8.216332 13.652383 10.574466 10.608267 10.529175 32 H 8.331131 5.912161 5.524748 5.651459 6.210644 33 H 4.978307 6.097451 5.626023 2.762023 3.488574 34 H 4.818049 2.564444 4.546761 2.461584 2.020837 35 H 8.148607 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126002 2.212612 3.386478 3.660989 37 H 2.424386 9.278190 7.697498 5.238502 5.131225 38 H 4.400574 10.973967 8.837155 7.181335 7.082692 39 H 6.758040 12.978564 10.495350 9.463747 9.356336 40 H 7.178956 11.756779 8.251660 9.081994 9.053310 41 H 4.994536 9.470516 5.976948 6.640192 6.647138 42 H 4.924029 6.253754 2.344102 3.314268 4.084416 43 H 3.871001 6.761368 3.894373 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036521 6.969697 6.039282 0.000000 10 N 15.593807 14.408783 13.548978 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050907 15.571959 12 C 1.324622 2.218118 1.351825 6.805718 14.331260 13 C 3.613049 2.450409 1.449848 4.663286 12.115563 14 C 4.388203 3.428139 2.505439 3.796960 11.414481 15 C 4.561785 3.361332 2.990306 4.694825 12.138400 16 C 4.562949 3.910624 3.609001 5.636222 13.006192 17 C 5.291078 4.540698 4.604163 6.681117 13.805667 18 C 5.985309 4.760484 5.092811 6.931997 13.794917 19 C 5.961591 4.299933 4.661137 6.215359 13.011984 20 C 5.277077 3.565470 3.633161 5.096502 12.197277 21 C 5.811632 4.647340 3.791436 2.385338 9.960067 22 C 6.764781 5.869395 4.853327 1.346982 8.930326 23 C 8.469956 7.993726 6.808788 2.311766 7.791390 24 C 8.888400 8.050538 7.003751 1.342098 6.875886 25 C 10.312422 9.361831 8.369834 2.445479 5.400574 26 C 11.298975 10.522974 9.451162 3.727570 4.841859 27 C 12.621195 11.749202 10.722145 4.873189 3.516124 28 C 13.042039 11.943261 11.032011 5.078625 2.596675 29 C 12.204149 10.939328 10.126977 4.232402 3.517411 30 C 10.834434 9.615776 8.774502 2.844785 4.841675 31 C 14.448102 13.297574 12.416804 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008885 16.499112 33 H 2.153290 3.245020 2.137685 6.584370 14.010486 34 H 4.381393 4.267500 3.734241 5.834946 13.226102 35 H 6.813518 5.650950 6.097568 7.868007 14.489095 36 H 6.324735 4.809355 4.208891 2.559733 9.756204 37 H 9.181665 8.887049 7.651033 3.346861 7.723345 38 H 11.137334 10.576567 9.420646 4.084864 5.639529 39 H 13.409571 12.647865 11.573325 5.834691 3.499345 40 H 12.708696 11.289457 10.582570 4.870152 3.500464 41 H 10.255289 8.881113 8.145372 2.486074 5.657667 42 H 4.219368 2.510786 2.057462 4.770721 11.990480 43 H 3.989593 3.243295 2.081174 4.521546 11.794235 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532991 0.000000 14 C 4.367468 3.299429 1.560037 0.000000 15 C 4.252660 3.831751 2.578851 1.570543 0.000000 16 C 4.427778 4.045675 3.617440 2.577503 1.401544 17 C 4.944745 5.058143 4.761392 3.849082 2.402682 18 C 5.338201 5.808266 5.141489 4.381037 2.810545 19 C 5.168345 5.644968 4.469103 3.880452 2.440701 20 C 4.617196 4.717393 3.187860 2.598381 1.398775 21 C 5.722903 4.671412 2.498615 1.486180 2.456445 22 C 6.866507 5.527992 3.556624 2.580254 3.657413 23 C 8.844990 7.170697 5.617441 4.755843 5.902812 24 C 9.055805 7.608135 5.668103 4.814766 5.817823 25 C 10.422044 9.034773 6.990111 6.187767 7.097687 26 C 11.523274 9.995823 8.109398 7.324503 8.308975 27 C 12.793261 11.321629 9.348276 8.587792 9.509382 28 C 13.070291 11.772614 9.613327 8.875305 9.666272 29 C 12.116546 10.975253 8.695417 7.968995 8.652602 30 C 10.771716 9.604684 7.352034 6.592749 7.318794 31 C 14.446566 13.182605 10.988635 10.272869 11.023347 32 H 1.081508 3.141382 4.475557 5.326656 5.009542 33 H 3.157259 1.079707 2.862581 3.405637 4.219985 34 H 4.570118 3.821552 3.856479 2.805632 2.181841 35 H 6.120832 6.762391 6.214394 5.466655 3.896303 36 H 6.010189 5.285842 2.907870 2.197385 2.686632 37 H 9.665303 7.883411 6.528153 5.703416 6.867673 38 H 11.488383 9.824647 8.151453 7.370114 8.444882 39 H 13.652874 12.098632 10.225509 9.473119 10.438831 40 H 12.513030 11.520719 9.149876 8.462363 9.023511 41 H 10.080529 9.075707 6.725161 5.985625 6.586616 42 H 3.759871 3.343555 1.087040 2.184044 2.840327 43 H 4.118144 2.776163 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388887 0.000000 20 C 2.397397 2.722805 2.373823 1.371359 0.000000 21 C 3.578374 4.712439 5.019787 4.309427 3.026426 22 C 4.545237 5.719455 6.145570 5.540612 4.330455 23 C 6.513262 7.714139 8.317365 7.868236 6.716730 24 C 6.617473 7.709682 8.083858 7.467474 6.358523 25 C 7.928345 8.932927 9.188785 8.509546 7.477652 26 C 9.051449 10.093356 10.442861 9.832673 8.791062 27 C 10.281852 11.261904 11.521837 10.866375 9.880786 28 C 10.524712 11.403666 11.494225 10.744198 9.840822 29 C 9.582108 10.396198 10.372461 9.551697 8.691510 30 C 8.252844 9.123031 9.166276 8.365201 7.437137 31 C 11.887940 12.719687 12.749776 11.979145 11.127964 32 H 5.087944 5.352020 5.601660 5.501218 5.182986 33 H 4.368621 5.523558 6.420610 6.307727 5.294342 34 H 1.082588 2.133852 3.406001 3.893248 3.399545 35 H 3.404631 2.140930 1.089632 2.180701 3.381503 36 H 3.964047 4.877331 4.875802 3.930042 2.713184 37 H 7.376598 8.585194 9.265933 8.885211 7.746782 38 H 9.092096 10.202038 10.688263 10.167462 9.083120 39 H 11.160518 12.165339 12.485846 11.872904 10.875450 40 H 9.997624 10.714426 10.551613 9.666166 8.897716 41 H 7.590788 8.391767 8.321551 7.447685 6.560386 42 H 4.076779 5.031592 5.114499 4.194523 2.943244 43 H 4.483461 5.720071 6.182653 5.515901 4.198038 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539860 2.235991 1.409190 0.000000 25 C 4.822120 3.621675 2.562730 1.475531 0.000000 26 C 6.043182 4.749167 3.027435 2.514716 1.405282 27 C 7.245269 6.010138 4.415549 3.787196 2.428110 28 C 7.443220 6.358457 5.234109 4.279244 2.803899 29 C 6.496119 5.572671 4.986602 3.768680 2.428348 30 C 5.126785 4.185648 3.809970 2.487750 1.406084 31 C 8.826309 7.775559 6.641349 5.712020 4.236695 32 H 6.656981 7.853612 9.889911 10.056914 11.404443 33 H 4.674013 5.282142 6.609719 7.220842 8.667104 34 H 3.901332 4.644501 6.318245 6.650434 8.024684 35 H 6.059032 7.147300 9.271892 9.006721 10.053340 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241058 2.946156 38 H 6.225621 4.863339 2.719384 2.752438 2.170140 39 H 8.178787 6.897147 5.066415 4.661754 3.410588 40 H 6.976665 6.213537 5.931900 4.635908 3.411491 41 H 4.500372 3.799959 4.087674 2.679764 2.153255 42 H 2.703464 3.884278 6.092713 5.901032 7.097300 43 H 2.757718 3.450106 5.174746 5.348123 6.663712 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434303 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457301 1.432796 2.458799 3.726251 32 H 12.536555 13.790839 14.020672 13.024028 11.692859 33 H 9.514184 10.867729 11.434434 10.747336 9.378155 34 H 9.033197 10.318164 10.700698 9.871155 8.522472 35 H 11.304365 12.339632 12.260126 11.121214 9.967534 36 H 6.271159 7.347234 7.339351 6.243758 4.940550 37 H 2.888626 4.224995 5.278701 5.317530 4.327480 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083939 2.161503 3.416393 3.881060 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303191 9.456035 9.569472 8.548525 7.259060 43 H 7.674946 8.927177 9.288911 8.478274 7.151414 31 32 33 34 35 31 C 0.000000 32 H 15.383462 0.000000 33 H 12.854822 4.172122 0.000000 34 H 12.090492 5.300902 3.923035 0.000000 35 H 13.473891 6.237896 7.399376 4.269381 0.000000 36 H 8.660146 6.851448 5.457013 4.524117 5.862888 37 H 6.613215 10.725190 7.217128 7.074353 10.206508 38 H 4.586292 12.530298 9.239980 8.945703 11.577051 39 H 2.679969 14.669051 11.578929 11.128804 13.305358 40 H 2.681365 13.371443 11.379404 10.386548 11.243344 41 H 4.602077 10.956628 8.960830 7.974146 9.108324 42 H 10.895396 4.603956 3.842260 4.549806 6.150009 43 H 10.665914 5.145463 2.773923 4.544950 7.263673 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625684 2.214926 0.000000 39 H 8.347164 4.664192 2.451738 0.000000 40 H 6.567032 6.342598 4.965633 4.311600 0.000000 41 H 4.134670 4.814870 4.308563 4.964229 2.477322 42 H 2.688724 7.065811 8.475858 10.387029 8.886751 43 H 3.309914 6.004408 7.638371 9.747295 9.010883 41 42 43 41 H 0.000000 42 H 6.525072 0.000000 43 H 6.645952 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099804 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7350981340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2042 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2584 1335. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001118 -0.000000195 -0.000000508 2 9 -0.000000605 0.000002481 0.000000225 3 9 0.000001135 -0.000000028 0.000000391 4 8 -0.000001073 0.000000098 -0.000000379 5 1 -0.000001194 0.000000635 -0.000000330 6 7 -0.000001334 -0.000000647 -0.000000585 7 7 -0.000000129 -0.000000610 -0.000000198 8 7 -0.000000542 -0.000000713 -0.000000336 9 7 0.000000232 -0.000000177 0.000000101 10 7 0.000001721 -0.000000635 0.000000522 11 6 -0.000000640 -0.000000523 -0.000000306 12 6 -0.000001266 -0.000000728 -0.000000620 13 6 -0.000000242 -0.000000766 -0.000000209 14 6 -0.000000284 -0.000000063 -0.000000144 15 6 -0.000000021 0.000000800 0.000000097 16 6 -0.000000450 0.000001272 0.000000077 17 6 -0.000000175 0.000001835 0.000000248 18 6 0.000000650 0.000002005 0.000000605 19 6 0.000001088 0.000001007 0.000000670 20 6 0.000000748 0.000000794 0.000000395 21 6 0.000000109 -0.000000062 -0.000000033 22 6 -0.000000195 -0.000000169 -0.000000085 23 6 -0.000000906 -0.000000247 -0.000000326 24 6 -0.000000136 -0.000000296 -0.000000056 25 6 0.000000261 -0.000000360 0.000000027 26 6 -0.000000109 -0.000000458 -0.000000183 27 6 0.000000256 -0.000000599 -0.000000012 28 6 0.000001022 -0.000000489 0.000000264 29 6 0.000001413 -0.000000359 0.000000410 30 6 0.000001027 -0.000000354 0.000000326 31 6 0.000001387 -0.000000553 0.000000493 32 1 -0.000000475 -0.000000507 -0.000000274 33 1 -0.000001699 -0.000000742 -0.000000769 34 1 -0.000001046 0.000001301 -0.000000160 35 1 0.000000781 0.000002380 0.000000720 36 1 0.000000685 -0.000000094 0.000000240 37 1 -0.000001304 -0.000000339 -0.000000545 38 1 -0.000000718 -0.000000521 -0.000000351 39 1 -0.000000053 -0.000000645 -0.000000116 40 1 0.000001996 -0.000000350 0.000000690 41 1 0.000001323 -0.000000223 0.000000456 42 1 0.000000353 -0.000000930 -0.000000036 43 1 -0.000000475 -0.000001224 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000024 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 32 Trust test= 0.00D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00297 0.00513 0.00685 0.00939 Eigenvalues --- 0.01200 0.01468 0.01503 0.01601 0.01733 Eigenvalues --- 0.01755 0.01779 0.01952 0.01994 0.02016 Eigenvalues --- 0.02019 0.02083 0.02085 0.02089 0.02127 Eigenvalues --- 0.02130 0.02151 0.02159 0.02166 0.02242 Eigenvalues --- 0.02300 0.02328 0.02399 0.02421 0.02430 Eigenvalues --- 0.02526 0.04082 0.04707 0.04882 0.05461 Eigenvalues --- 0.05751 0.06483 0.06780 0.07198 0.07520 Eigenvalues --- 0.07830 0.08268 0.09403 0.11617 0.12883 Eigenvalues --- 0.14629 0.15386 0.15813 0.15962 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16056 0.16151 Eigenvalues --- 0.16245 0.17565 0.18908 0.19924 0.22037 Eigenvalues --- 0.22636 0.22921 0.23084 0.23324 0.23780 Eigenvalues --- 0.23940 0.24119 0.24236 0.24659 0.24987 Eigenvalues --- 0.25052 0.25139 0.25337 0.25705 0.25814 Eigenvalues --- 0.26595 0.28296 0.31184 0.33252 0.33629 Eigenvalues --- 0.34443 0.34658 0.35031 0.35055 0.35293 Eigenvalues --- 0.35385 0.35404 0.35493 0.35584 0.35720 Eigenvalues --- 0.35933 0.36003 0.36343 0.36718 0.38585 Eigenvalues --- 0.39276 0.39670 0.40417 0.41441 0.41913 Eigenvalues --- 0.42394 0.42651 0.44122 0.44842 0.44959 Eigenvalues --- 0.45770 0.46001 0.46124 0.46326 0.47777 Eigenvalues --- 0.48339 0.49406 0.50610 0.50652 0.51114 Eigenvalues --- 0.52240 0.52804 0.53428 0.54362 0.55838 Eigenvalues --- 0.58828 0.65124 1.25626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.52395616D-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: 0.05753 0.94247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 0.00000 0.00000 -0.00000 -0.00000 3.38073 R2 3.19958 0.00000 0.00000 -0.00000 0.00000 3.19958 R3 2.56572 -0.00000 0.00000 -0.00000 -0.00000 2.56572 R4 2.61932 -0.00000 -0.00000 0.00000 -0.00000 2.61932 R5 1.83170 0.00000 0.00000 0.00000 0.00000 1.83170 R6 2.68128 0.00000 0.00000 -0.00000 0.00000 2.68128 R7 2.57926 0.00000 -0.00000 0.00000 0.00000 2.57926 R8 2.50317 -0.00000 0.00000 -0.00000 0.00000 2.50317 R9 2.57743 0.00000 -0.00000 0.00000 0.00000 2.57743 R10 2.50226 -0.00000 0.00000 -0.00000 -0.00000 2.50226 R11 2.55458 0.00000 -0.00000 0.00000 -0.00000 2.55458 R12 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R13 2.54543 0.00000 -0.00000 0.00000 -0.00000 2.54543 R14 2.53620 0.00000 0.00000 -0.00000 0.00000 2.53620 R15 2.19941 -0.00000 0.00000 -0.00000 -0.00000 2.19941 R16 2.04375 0.00000 -0.00000 0.00000 0.00000 2.04375 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94804 -0.00000 -0.00000 -0.00000 -0.00000 2.94804 R19 2.05421 0.00000 -0.00000 0.00000 0.00000 2.05421 R20 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R21 2.96790 0.00000 -0.00000 0.00000 0.00000 2.96790 R22 2.80847 0.00000 -0.00000 -0.00000 -0.00000 2.80847 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64330 -0.00000 -0.00000 0.00000 0.00000 2.64330 R25 2.62668 0.00000 -0.00000 0.00000 0.00000 2.62668 R26 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64237 0.00000 -0.00000 0.00000 0.00000 2.64237 R28 2.62462 -0.00000 -0.00000 0.00000 -0.00000 2.62462 R29 2.05911 0.00000 -0.00000 0.00000 0.00000 2.05911 R30 2.59149 -0.00000 -0.00000 0.00000 -0.00000 2.59149 R31 2.61159 0.00000 0.00000 -0.00000 0.00000 2.61159 R32 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R33 2.66298 -0.00000 0.00000 -0.00000 0.00000 2.66298 R34 2.04249 0.00000 0.00000 -0.00000 0.00000 2.04249 R35 2.78835 -0.00000 0.00000 -0.00000 0.00000 2.78835 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65711 -0.00000 0.00000 -0.00000 0.00000 2.65711 R38 2.62460 0.00000 -0.00000 0.00000 -0.00000 2.62460 R39 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 R40 2.65507 0.00000 -0.00000 0.00000 -0.00000 2.65507 R41 2.04835 0.00000 -0.00000 0.00000 0.00000 2.04835 R42 2.65679 0.00000 -0.00000 0.00000 -0.00000 2.65679 R43 2.70759 0.00000 -0.00000 0.00000 0.00000 2.70759 R44 2.62252 -0.00000 -0.00000 0.00000 -0.00000 2.62252 R45 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R46 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 0.00000 -0.00000 0.00000 0.00000 1.55061 A2 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A3 1.78925 0.00000 -0.00000 0.00000 -0.00000 1.78925 A4 1.78550 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0.00000 0.00000 -0.00000 0.00000 -0.00087 D96 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13936 0.00000 0.00000 -0.00000 0.00000 3.13936 D98 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D99 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 D100 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14072 -0.00000 -0.00000 0.00000 -0.00000 -3.14072 D106 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.375082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176298 5.334368 7.729568 2 9 0 -0.349786 7.449403 1.365927 3 9 0 2.901618 10.173295 4.808844 4 8 0 2.669685 5.922741 5.014148 5 1 0 1.721496 5.726665 4.969135 6 7 0 5.256991 6.049663 1.668705 7 7 0 4.960354 8.130070 2.528972 8 7 0 4.756518 7.180311 3.486406 9 7 0 1.852908 7.721156 8.754183 10 7 0 -0.049985 9.150996 15.999950 11 6 0 5.256462 7.399290 1.465196 12 6 0 4.935151 5.952412 2.949948 13 6 0 4.376193 7.547715 4.836379 14 6 0 2.857181 7.325631 5.113867 15 6 0 1.976883 8.111163 4.077228 16 6 0 1.169229 7.414524 3.167991 17 6 0 0.428874 8.137378 2.239876 18 6 0 0.422663 9.535481 2.218497 19 6 0 1.248274 10.224511 3.097479 20 6 0 2.010155 9.506375 3.983167 21 6 0 2.501249 7.840641 6.461758 22 6 0 2.169018 7.118060 7.591983 23 6 0 1.760546 5.492964 9.363193 24 6 0 1.630231 6.843277 9.744623 25 6 0 1.271779 7.317591 11.095078 26 6 0 1.090592 6.424433 12.164779 27 6 0 0.750781 6.891156 13.427981 28 6 0 0.586604 8.270073 13.641677 29 6 0 0.767309 9.172511 12.578875 30 6 0 1.106612 8.695615 11.320556 31 6 0 0.235452 8.755925 14.943040 32 1 0 5.486258 7.854725 0.511554 33 1 0 4.821569 5.043916 3.522225 34 1 0 1.136967 6.333009 3.132167 35 1 0 -0.266159 10.037416 1.539614 36 1 0 2.500489 8.917597 6.585911 37 1 0 1.622587 4.614351 9.977373 38 1 0 1.216446 5.357152 12.024125 39 1 0 0.613520 6.195468 14.247799 40 1 0 0.640956 10.236428 12.744540 41 1 0 1.246399 9.386204 10.497835 42 1 0 4.628042 8.596234 4.973621 43 1 0 4.940594 6.938104 5.545226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165919 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975683 4.261825 0.000000 5 H 2.825018 4.499016 4.603357 0.969295 0.000000 6 N 6.836401 5.786786 5.693206 4.231105 4.847359 7 N 6.527872 5.478464 3.689306 4.036776 4.713910 8 N 5.298062 5.535629 3.761310 2.875821 3.677353 9 N 2.617474 7.714405 4.762193 4.229573 4.280403 10 N 9.376684 14.735668 11.618860 11.768861 11.685164 11 C 7.279675 5.607351 4.941697 4.633214 5.250833 12 C 5.553198 5.716700 5.040496 3.064985 3.802059 13 C 4.255465 5.864177 3.011445 2.363115 3.221996 14 C 3.357174 4.934269 2.864298 1.418873 1.966575 15 C 4.592378 3.633520 2.375455 2.479311 2.558623 16 C 5.113631 2.357129 3.647519 2.808039 2.529424 17 C 6.406799 1.357722 4.105973 4.197908 3.864100 18 C 7.148180 2.382283 3.641692 5.090841 4.874428 19 C 6.799336 3.640507 2.380113 4.919274 4.894656 20 C 5.609703 4.080490 1.386085 3.786864 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702745 22 C 1.789005 6.724428 4.197264 2.885254 3.002596 23 C 1.693143 8.499260 6.629452 4.463791 4.400441 24 C 2.575935 8.630782 6.088297 4.930035 4.905143 25 C 4.009736 9.864240 7.094235 6.393549 6.345114 26 C 4.694475 10.942598 8.452430 7.340079 7.256873 27 C 6.076808 12.125017 9.470378 8.684044 8.593625 28 C 6.789589 12.338734 9.327405 9.180602 9.108780 29 C 6.342899 11.399439 8.119743 8.450156 8.407881 30 C 5.033627 10.137494 6.914331 7.064192 7.037989 31 C 8.216332 13.652380 10.574465 10.608267 10.529174 32 H 8.331132 5.912161 5.524747 5.651460 6.210644 33 H 4.978308 6.097450 5.626022 2.762023 3.488574 34 H 4.818048 2.564444 4.546761 2.461584 2.020836 35 H 8.148606 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126002 2.212612 3.386478 3.660989 37 H 2.424386 9.278188 7.697498 5.238502 5.131225 38 H 4.400575 10.973959 8.837156 7.181335 7.082690 39 H 6.758040 12.978557 10.495350 9.463747 9.356334 40 H 7.178956 11.756782 8.251658 9.081994 9.053311 41 H 4.994536 9.470520 5.976946 6.640192 6.647139 42 H 4.924029 6.253754 2.344102 3.314268 4.084416 43 H 3.871002 6.761368 3.894374 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036521 6.969697 6.039283 0.000000 10 N 15.593808 14.408783 13.548979 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050907 15.571959 12 C 1.324622 2.218118 1.351825 6.805719 14.331261 13 C 3.613049 2.450409 1.449848 4.663286 12.115563 14 C 4.388203 3.428139 2.505439 3.796960 11.414481 15 C 4.561784 3.361332 2.990306 4.694825 12.138399 16 C 4.562949 3.910624 3.609001 5.636221 13.006191 17 C 5.291078 4.540698 4.604163 6.681116 13.805664 18 C 5.985309 4.760484 5.092811 6.931996 13.794914 19 C 5.961591 4.299932 4.661137 6.215358 13.011982 20 C 5.277077 3.565469 3.633161 5.096502 12.197276 21 C 5.811632 4.647340 3.791436 2.385338 9.960067 22 C 6.764781 5.869395 4.853328 1.346982 8.930326 23 C 8.469958 7.993727 6.808789 2.311766 7.791391 24 C 8.888401 8.050539 7.003752 1.342098 6.875886 25 C 10.312423 9.361831 8.369835 2.445479 5.400574 26 C 11.298978 10.522976 9.451165 3.727570 4.841859 27 C 12.621197 11.749205 10.722147 4.873189 3.516124 28 C 13.042040 11.943262 11.032012 5.078625 2.596675 29 C 12.204148 10.939326 10.126976 4.232402 3.517411 30 C 10.834433 9.615774 8.774500 2.844784 4.841675 31 C 14.448103 13.297574 12.416805 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008885 16.499112 33 H 2.153290 3.245020 2.137685 6.584371 14.010487 34 H 4.381393 4.267500 3.734241 5.834945 13.226100 35 H 6.813518 5.650950 6.097568 7.868006 14.489092 36 H 6.324735 4.809355 4.208891 2.559733 9.756203 37 H 9.181666 8.887049 7.651034 3.346861 7.723346 38 H 11.137338 10.576571 9.420651 4.084864 5.639528 39 H 13.409575 12.647868 11.573328 5.834691 3.499345 40 H 12.708694 11.289454 10.582568 4.870151 3.500464 41 H 10.255286 8.881110 8.145369 2.486074 5.657667 42 H 4.219368 2.510786 2.057462 4.770721 11.990481 43 H 3.989593 3.243295 2.081174 4.521547 11.794237 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532991 0.000000 14 C 4.367467 3.299429 1.560037 0.000000 15 C 4.252660 3.831751 2.578851 1.570543 0.000000 16 C 4.427778 4.045674 3.617441 2.577503 1.401544 17 C 4.944745 5.058143 4.761392 3.849082 2.402682 18 C 5.338201 5.808265 5.141489 4.381037 2.810545 19 C 5.168345 5.644967 4.469103 3.880452 2.440701 20 C 4.617195 4.717392 3.187860 2.598381 1.398775 21 C 5.722903 4.671412 2.498615 1.486180 2.456445 22 C 6.866507 5.527993 3.556625 2.580254 3.657413 23 C 8.844990 7.170698 5.617442 4.755843 5.902812 24 C 9.055805 7.608136 5.668104 4.814766 5.817823 25 C 10.422044 9.034774 6.990112 6.187767 7.097686 26 C 11.523276 9.995826 8.109401 7.324504 8.308974 27 C 12.793263 11.321632 9.348279 8.587793 9.509380 28 C 13.070292 11.772615 9.613327 8.875305 9.666271 29 C 12.116545 10.975253 8.695416 7.968995 8.652602 30 C 10.771714 9.604683 7.352033 6.592749 7.318794 31 C 14.446566 13.182606 10.988635 10.272869 11.023346 32 H 1.081508 3.141382 4.475557 5.326656 5.009542 33 H 3.157259 1.079707 2.862581 3.405637 4.219985 34 H 4.570119 3.821552 3.856479 2.805632 2.181841 35 H 6.120832 6.762390 6.214394 5.466655 3.896303 36 H 6.010189 5.285842 2.907870 2.197385 2.686632 37 H 9.665304 7.883412 6.528154 5.703416 6.867673 38 H 11.488387 9.824652 8.151458 7.370114 8.444880 39 H 13.652877 12.098636 10.225513 9.473120 10.438829 40 H 12.513027 11.520717 9.149874 8.462362 9.023511 41 H 10.080526 9.075704 6.725157 5.985624 6.586617 42 H 3.759871 3.343555 1.087040 2.184044 2.840327 43 H 4.118144 2.776163 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388887 0.000000 20 C 2.397397 2.722805 2.373823 1.371359 0.000000 21 C 3.578373 4.712439 5.019787 4.309426 3.026426 22 C 4.545236 5.719454 6.145569 5.540611 4.330455 23 C 6.513261 7.714138 8.317364 7.868236 6.716729 24 C 6.617472 7.709681 8.083857 7.467473 6.358522 25 C 7.928344 8.932925 9.188783 8.509544 7.477651 26 C 9.051446 10.093352 10.442857 9.832670 8.791060 27 C 10.281849 11.261900 11.521833 10.866372 9.880785 28 C 10.524710 11.403664 11.494223 10.744196 9.840821 29 C 9.582109 10.396198 10.372461 9.551696 8.691509 30 C 8.252844 9.123032 9.166277 8.365201 7.437136 31 C 11.887938 12.719685 12.749774 11.979143 11.127963 32 H 5.087944 5.352020 5.601660 5.501218 5.182985 33 H 4.368621 5.523558 6.420610 6.307726 5.294342 34 H 1.082588 2.133852 3.406001 3.893248 3.399545 35 H 3.404631 2.140930 1.089632 2.180701 3.381503 36 H 3.964047 4.877331 4.875802 3.930042 2.713184 37 H 7.376597 8.585193 9.265931 8.885210 7.746781 38 H 9.092091 10.202032 10.688258 10.167458 9.083118 39 H 11.160514 12.165333 12.485840 11.872900 10.875448 40 H 9.997626 10.714428 10.551614 9.666166 8.897716 41 H 7.590790 8.391770 8.321554 7.447686 6.560386 42 H 4.076779 5.031592 5.114499 4.194523 2.943244 43 H 4.483461 5.720072 6.182653 5.515901 4.198038 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539861 2.235991 1.409190 0.000000 25 C 4.822120 3.621675 2.562730 1.475531 0.000000 26 C 6.043182 4.749167 3.027435 2.514716 1.405282 27 C 7.245269 6.010138 4.415549 3.787196 2.428110 28 C 7.443220 6.358457 5.234110 4.279245 2.803899 29 C 6.496118 5.572670 4.986602 3.768680 2.428348 30 C 5.126784 4.185648 3.809971 2.487750 1.406084 31 C 8.826309 7.775559 6.641349 5.712020 4.236695 32 H 6.656981 7.853612 9.889911 10.056915 11.404444 33 H 4.674014 5.282142 6.609721 7.220843 8.667105 34 H 3.901332 4.644501 6.318244 6.650433 8.024683 35 H 6.059032 7.147299 9.271891 9.006719 10.053338 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241059 2.946156 38 H 6.225622 4.863340 2.719384 2.752438 2.170140 39 H 8.178787 6.897148 5.066415 4.661754 3.410588 40 H 6.976664 6.213537 5.931900 4.635908 3.411491 41 H 4.500371 3.799958 4.087674 2.679764 2.153255 42 H 2.703464 3.884278 6.092714 5.901033 7.097300 43 H 2.757718 3.450106 5.174747 5.348125 6.663714 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434303 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457301 1.432796 2.458799 3.726251 32 H 12.536557 13.790841 14.020672 13.024027 11.692857 33 H 9.514187 10.867733 11.434436 10.747336 9.378154 34 H 9.033194 10.318161 10.700697 9.871155 8.522473 35 H 11.304360 12.339627 12.260123 11.121214 9.967535 36 H 6.271159 7.347235 7.339351 6.243757 4.940549 37 H 2.888626 4.224995 5.278701 5.317531 4.327481 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083939 2.161503 3.416393 3.881060 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303194 9.456038 9.569472 8.548523 7.259058 43 H 7.674950 8.927181 9.288913 8.478273 7.151413 31 32 33 34 35 31 C 0.000000 32 H 15.383462 0.000000 33 H 12.854824 4.172122 0.000000 34 H 12.090490 5.300902 3.923034 0.000000 35 H 13.473888 6.237896 7.399376 4.269381 0.000000 36 H 8.660146 6.851447 5.457013 4.524117 5.862888 37 H 6.613216 10.725190 7.217129 7.074352 10.206506 38 H 4.586292 12.530301 9.239986 8.945699 11.577044 39 H 2.679969 14.669054 11.578933 11.128800 13.305351 40 H 2.681365 13.371440 11.379402 10.386550 11.243346 41 H 4.602077 10.956625 8.960828 7.974148 9.108328 42 H 10.895397 4.603956 3.842260 4.549807 6.150009 43 H 10.665915 5.145463 2.773923 4.544950 7.263673 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625685 2.214926 0.000000 39 H 8.347165 4.664192 2.451738 0.000000 40 H 6.567030 6.342599 4.965633 4.311600 0.000000 41 H 4.134668 4.814871 4.308563 4.964228 2.477322 42 H 2.688724 7.065812 8.475863 10.387033 8.886748 43 H 3.309914 6.004410 7.638379 9.747300 9.010880 41 42 43 41 H 0.000000 42 H 6.525068 0.000000 43 H 6.645947 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099803 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7351205896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3228 998. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001133 -0.000000163 -0.000000456 2 9 -0.000000598 0.000002479 0.000000228 3 9 0.000001198 0.000000031 0.000000454 4 8 -0.000001080 0.000000112 -0.000000376 5 1 -0.000001193 0.000000626 -0.000000337 6 7 -0.000001335 -0.000000616 -0.000000605 7 7 -0.000000129 -0.000000629 -0.000000167 8 7 -0.000000556 -0.000000706 -0.000000319 9 7 0.000000250 -0.000000188 0.000000042 10 7 0.000001718 -0.000000631 0.000000534 11 6 -0.000000630 -0.000000566 -0.000000333 12 6 -0.000001261 -0.000000698 -0.000000616 13 6 -0.000000237 -0.000000773 -0.000000229 14 6 -0.000000296 -0.000000024 -0.000000098 15 6 0.000000004 0.000000672 0.000000127 16 6 -0.000000457 0.000001293 0.000000061 17 6 -0.000000170 0.000001854 0.000000262 18 6 0.000000603 0.000001878 0.000000565 19 6 0.000001043 0.000001264 0.000000609 20 6 0.000000738 0.000000662 0.000000396 21 6 0.000000092 -0.000000092 0.000000008 22 6 -0.000000188 -0.000000152 -0.000000097 23 6 -0.000000891 -0.000000280 -0.000000385 24 6 -0.000000128 -0.000000287 -0.000000094 25 6 0.000000259 -0.000000358 0.000000036 26 6 -0.000000119 -0.000000478 -0.000000124 27 6 0.000000250 -0.000000514 0.000000007 28 6 0.000001015 -0.000000502 0.000000299 29 6 0.000001396 -0.000000404 0.000000474 30 6 0.000001018 -0.000000307 0.000000333 31 6 0.000001418 -0.000000594 0.000000374 32 1 -0.000000475 -0.000000506 -0.000000268 33 1 -0.000001700 -0.000000750 -0.000000765 34 1 -0.000001043 0.000001309 -0.000000155 35 1 0.000000795 0.000002384 0.000000727 36 1 0.000000687 -0.000000117 0.000000235 37 1 -0.000001305 -0.000000331 -0.000000543 38 1 -0.000000704 -0.000000523 -0.000000357 39 1 -0.000000037 -0.000000638 -0.000000135 40 1 0.000001988 -0.000000356 0.000000676 41 1 0.000001313 -0.000000226 0.000000445 42 1 0.000000355 -0.000000936 -0.000000036 43 1 -0.000000477 -0.000001219 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002479 RMS 0.000000768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000006 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 33 DE= -5.23D-11 DEPred=-1.38D-12 R= 3.80D+01 Trust test= 3.80D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00291 0.00513 0.00668 0.00950 Eigenvalues --- 0.01198 0.01468 0.01505 0.01599 0.01733 Eigenvalues --- 0.01755 0.01778 0.01949 0.01989 0.02016 Eigenvalues --- 0.02019 0.02080 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02150 0.02159 0.02166 0.02241 Eigenvalues --- 0.02303 0.02327 0.02401 0.02420 0.02430 Eigenvalues --- 0.02528 0.04082 0.04704 0.04877 0.05453 Eigenvalues --- 0.05730 0.06475 0.06779 0.07194 0.07478 Eigenvalues --- 0.07816 0.08267 0.09402 0.11805 0.12887 Eigenvalues --- 0.14365 0.15286 0.15814 0.15962 0.15984 Eigenvalues --- 0.16001 0.16004 0.16009 0.16056 0.16134 Eigenvalues --- 0.16252 0.17575 0.18756 0.19898 0.22034 Eigenvalues --- 0.22634 0.22917 0.23075 0.23292 0.23779 Eigenvalues --- 0.23928 0.24110 0.24215 0.24641 0.24982 Eigenvalues --- 0.25033 0.25140 0.25321 0.25710 0.25814 Eigenvalues --- 0.26590 0.28308 0.31202 0.33259 0.33735 Eigenvalues --- 0.34440 0.34675 0.35020 0.35036 0.35296 Eigenvalues --- 0.35385 0.35406 0.35486 0.35581 0.35710 Eigenvalues --- 0.35932 0.36002 0.36325 0.36708 0.38584 Eigenvalues --- 0.39294 0.39602 0.40386 0.41396 0.41906 Eigenvalues --- 0.42293 0.42594 0.44062 0.44814 0.44954 Eigenvalues --- 0.45744 0.45988 0.46126 0.46265 0.47641 Eigenvalues --- 0.48275 0.49375 0.50567 0.50634 0.51121 Eigenvalues --- 0.52221 0.52792 0.53445 0.54368 0.55798 Eigenvalues --- 0.58834 0.65218 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.88817722D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83658 0.16342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 -0.00000 0.00000 -0.00000 -0.00000 3.38073 R2 3.19958 0.00000 -0.00000 0.00000 0.00000 3.19958 R3 2.56572 -0.00000 0.00000 -0.00000 -0.00000 2.56572 R4 2.61932 0.00000 0.00000 -0.00000 -0.00000 2.61932 R5 1.83170 0.00000 -0.00000 -0.00000 -0.00000 1.83170 R6 2.68128 -0.00000 -0.00000 -0.00000 -0.00000 2.68128 R7 2.57926 0.00000 -0.00000 0.00000 0.00000 2.57926 R8 2.50317 -0.00000 -0.00000 -0.00000 -0.00000 2.50317 R9 2.57743 0.00000 -0.00000 0.00000 0.00000 2.57743 R10 2.50226 -0.00000 0.00000 -0.00000 -0.00000 2.50226 R11 2.55458 0.00000 0.00000 0.00000 0.00000 2.55458 R12 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R13 2.54543 -0.00000 0.00000 0.00000 0.00000 2.54543 R14 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R15 2.19941 0.00000 0.00000 0.00000 0.00000 2.19941 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94804 -0.00000 0.00000 -0.00000 -0.00000 2.94804 R19 2.05421 0.00000 -0.00000 0.00000 0.00000 2.05421 R20 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R21 2.96790 0.00000 -0.00000 0.00000 0.00000 2.96790 R22 2.80847 -0.00000 0.00000 -0.00000 -0.00000 2.80847 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64330 0.00000 -0.00000 -0.00000 -0.00000 2.64330 R25 2.62668 -0.00000 -0.00000 0.00000 -0.00000 2.62668 R26 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R27 2.64237 -0.00000 -0.00000 0.00000 0.00000 2.64237 R28 2.62462 -0.00000 0.00000 -0.00000 -0.00000 2.62462 R29 2.05911 0.00000 -0.00000 0.00000 0.00000 2.05911 R30 2.59149 0.00000 0.00000 -0.00000 -0.00000 2.59149 R31 2.61159 -0.00000 -0.00000 0.00000 0.00000 2.61159 R32 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R33 2.66298 0.00000 -0.00000 -0.00000 -0.00000 2.66298 R34 2.04249 0.00000 -0.00000 0.00000 0.00000 2.04249 R35 2.78835 0.00000 -0.00000 0.00000 0.00000 2.78835 R36 2.65560 0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65711 0.00000 -0.00000 0.00000 0.00000 2.65711 R38 2.62460 -0.00000 0.00000 0.00000 0.00000 2.62460 R39 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R40 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R41 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04835 R42 2.65679 -0.00000 0.00000 -0.00000 -0.00000 2.65679 R43 2.70759 -0.00000 -0.00000 -0.00000 -0.00000 2.70759 R44 2.62252 -0.00000 0.00000 -0.00000 -0.00000 2.62252 R45 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R46 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55061 0.00000 -0.00000 0.00000 -0.00000 1.55061 A2 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A3 1.78925 -0.00000 0.00000 -0.00000 -0.00000 1.78925 A4 1.78550 0.00000 0.00000 0.00000 0.00000 1.78550 A5 1.91154 -0.00000 -0.00000 -0.00000 -0.00000 1.91154 A6 2.11339 0.00000 0.00000 -0.00000 0.00000 2.11339 A7 2.25796 0.00000 -0.00000 0.00000 0.00000 2.25796 A8 1.96363 -0.00000 -0.00000 -0.00000 -0.00000 1.96363 A9 2.01089 0.00000 -0.00000 0.00000 0.00000 2.01089 A10 2.15052 -0.00000 0.00000 -0.00000 -0.00000 2.15052 A11 2.12175 0.00000 -0.00000 0.00000 0.00000 2.12175 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.21431 0.00000 0.00000 0.00000 0.00000 2.21431 A14 2.14130 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A15 1.96597 -0.00000 0.00000 -0.00000 0.00000 1.96597 A16 1.87676 0.00000 0.00000 -0.00000 -0.00000 1.87676 A17 1.90428 0.00000 -0.00000 0.00000 0.00000 1.90428 A18 1.91819 0.00000 -0.00000 0.00000 0.00000 1.91819 A19 1.88420 0.00000 -0.00000 0.00000 0.00000 1.88420 A20 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91425 A21 1.83063 -0.00000 -0.00000 0.00000 0.00000 1.83063 A22 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A23 1.95489 -0.00000 -0.00000 0.00000 0.00000 1.95489 A24 1.93602 -0.00000 -0.00000 -0.00000 -0.00000 1.93602 A25 1.92323 0.00000 -0.00000 0.00000 0.00000 1.92323 A26 1.86614 -0.00000 0.00000 -0.00000 -0.00000 1.86614 A27 2.09739 0.00000 0.00000 -0.00000 -0.00000 2.09739 A28 2.12933 -0.00000 0.00000 -0.00000 -0.00000 2.12933 A29 2.05541 -0.00000 -0.00000 0.00000 0.00000 2.05541 A30 2.07330 0.00000 -0.00000 0.00000 0.00000 2.07330 A31 2.13554 0.00000 -0.00000 0.00000 0.00000 2.13554 A32 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A33 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A34 2.08778 -0.00000 0.00000 0.00000 0.00000 2.08778 A35 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A36 2.07570 0.00000 0.00000 -0.00000 -0.00000 2.07570 A37 2.06340 -0.00000 -0.00000 -0.00000 -0.00000 2.06340 A38 2.14308 -0.00000 -0.00000 0.00000 0.00000 2.14308 A39 2.07053 -0.00000 -0.00000 0.00000 0.00000 2.07053 A40 2.04336 -0.00000 -0.00000 0.00000 0.00000 2.04336 A41 2.08297 -0.00000 -0.00000 0.00000 0.00000 2.08297 A42 2.15622 0.00000 0.00000 -0.00000 -0.00000 2.15622 A43 2.23713 -0.00000 -0.00000 -0.00000 -0.00000 2.23713 A44 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A45 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A46 1.96168 0.00000 0.00000 0.00000 0.00000 1.96168 A47 2.19348 -0.00000 -0.00000 -0.00000 -0.00000 2.19348 A48 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A49 1.95371 -0.00000 0.00000 -0.00000 -0.00000 1.95371 A50 2.09840 -0.00000 0.00000 -0.00000 0.00000 2.09840 A51 2.23106 0.00000 -0.00000 0.00000 0.00000 2.23106 A52 1.99510 -0.00000 0.00000 0.00000 0.00000 1.99510 A53 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A54 2.18734 0.00000 -0.00000 0.00000 -0.00000 2.18734 A55 2.12197 0.00000 -0.00000 0.00000 -0.00000 2.12197 A56 2.08328 0.00000 0.00000 0.00000 0.00000 2.08328 A57 2.07794 -0.00000 0.00000 -0.00000 0.00000 2.07794 A58 2.10631 -0.00000 -0.00000 -0.00000 -0.00000 2.10631 A59 2.10843 0.00000 -0.00000 0.00000 -0.00000 2.10843 A60 2.06843 0.00000 0.00000 -0.00000 0.00000 2.06843 A61 2.09062 0.00000 -0.00000 0.00000 0.00000 2.09062 A62 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A63 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A64 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A65 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A66 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A67 2.09010 0.00000 -0.00000 0.00000 -0.00000 2.09010 A68 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A69 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10703 -0.00000 -0.00000 -0.00000 -0.00000 2.10703 A71 2.08044 0.00000 0.00000 -0.00000 -0.00000 2.08044 A72 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A73 3.14198 -0.00000 0.00000 0.00000 0.00000 3.14198 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D2 3.08614 -0.00000 -0.00000 0.00000 -0.00000 3.08614 D3 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D4 3.13772 0.00000 -0.00000 -0.00000 -0.00000 3.13772 D5 -2.91241 0.00000 -0.00000 0.00000 0.00000 -2.91241 D6 -0.81139 0.00000 -0.00000 0.00000 0.00000 -0.81139 D7 1.28480 -0.00000 0.00000 0.00000 0.00000 1.28480 D8 0.00204 -0.00000 -0.00000 0.00000 -0.00000 0.00204 D9 3.13616 -0.00000 -0.00000 -0.00000 -0.00000 3.13616 D10 -0.00400 -0.00000 0.00000 -0.00000 0.00000 -0.00400 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00319 -0.00000 0.00000 -0.00000 0.00000 -0.00319 D13 -3.12100 -0.00000 -0.00000 -0.00000 -0.00000 -3.12100 D14 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D15 -3.13356 0.00000 -0.00000 0.00000 0.00000 -3.13356 D16 0.00477 0.00000 -0.00000 0.00000 -0.00000 0.00477 D17 -3.13709 0.00000 -0.00000 0.00000 0.00000 -3.13709 D18 3.12001 0.00000 0.00000 0.00000 0.00000 3.12001 D19 -0.02185 0.00000 0.00000 0.00000 0.00000 -0.02185 D20 1.78852 0.00000 -0.00000 0.00000 0.00000 1.78852 D21 -0.32748 0.00000 -0.00000 0.00000 0.00000 -0.32748 D22 -2.40255 0.00000 -0.00000 0.00000 0.00000 -2.40255 D23 -1.32406 0.00000 -0.00000 0.00000 0.00000 -1.32406 D24 2.84311 0.00000 -0.00000 0.00000 0.00000 2.84311 D25 0.76805 0.00000 -0.00000 0.00000 0.00000 0.76805 D26 0.01028 0.00000 0.00000 0.00000 0.00000 0.01028 D27 -3.08482 0.00000 0.00000 -0.00000 0.00000 -3.08482 D28 -0.00913 -0.00000 -0.00000 -0.00000 -0.00000 -0.00913 D29 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D30 1.13040 -0.00000 -0.00000 0.00000 -0.00000 1.13040 D31 -0.98264 -0.00000 -0.00000 -0.00000 -0.00000 -0.98264 D32 -3.04575 0.00000 -0.00000 0.00000 0.00000 -3.04575 D33 -3.06056 -0.00000 -0.00000 -0.00000 -0.00000 -3.06056 D34 1.10959 -0.00000 -0.00000 -0.00000 -0.00000 1.10959 D35 -0.95352 0.00000 -0.00000 0.00000 0.00000 -0.95352 D36 -0.97328 -0.00000 -0.00000 -0.00000 -0.00000 -0.97328 D37 -3.08631 -0.00000 -0.00000 -0.00000 -0.00000 -3.08631 D38 1.13376 0.00000 -0.00000 0.00000 0.00000 1.13376 D39 -0.03723 -0.00000 -0.00000 0.00000 0.00000 -0.03723 D40 -3.12841 -0.00000 -0.00000 0.00000 0.00000 -3.12841 D41 2.00126 -0.00000 -0.00000 0.00000 0.00000 2.00126 D42 -1.08992 -0.00000 -0.00000 0.00000 0.00000 -1.08992 D43 -2.18450 0.00000 -0.00000 0.00000 0.00000 -2.18450 D44 1.00751 0.00000 -0.00000 0.00000 0.00000 1.00751 D45 0.12775 0.00000 0.00000 -0.00000 -0.00000 0.12775 D46 -3.01574 0.00000 0.00000 -0.00000 -0.00000 -3.01574 D47 -1.90301 0.00000 0.00000 -0.00000 -0.00000 -1.90301 D48 1.23669 -0.00000 0.00000 -0.00000 -0.00000 1.23669 D49 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 D50 -0.86891 0.00000 0.00000 -0.00000 -0.00000 -0.86891 D51 -3.11229 0.00000 0.00000 0.00000 0.00000 -3.11229 D52 -0.02195 0.00000 0.00000 -0.00000 0.00000 -0.02195 D53 -0.01901 0.00000 0.00000 0.00000 0.00000 -0.01901 D54 3.07133 -0.00000 0.00000 -0.00000 -0.00000 3.07133 D55 0.04768 0.00000 -0.00000 0.00000 0.00000 0.04768 D56 -3.13271 -0.00000 -0.00000 -0.00000 -0.00000 -3.13271 D57 -3.04467 0.00000 -0.00000 0.00000 0.00000 -3.04467 D58 0.05814 -0.00000 -0.00000 -0.00000 -0.00000 0.05814 D59 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D60 -0.04528 -0.00000 0.00000 -0.00000 -0.00000 -0.04528 D61 0.05022 0.00000 -0.00000 0.00000 0.00000 0.05022 D62 -3.13747 0.00000 0.00000 -0.00000 -0.00000 -3.13747 D63 -3.11540 0.00000 -0.00000 0.00000 0.00000 -3.11540 D64 0.07293 0.00000 -0.00000 0.00000 0.00000 0.07293 D65 0.07295 0.00000 -0.00000 0.00000 0.00000 0.07295 D66 -3.02192 0.00000 -0.00000 0.00000 0.00000 -3.02192 D67 -0.03416 -0.00000 0.00000 -0.00000 -0.00000 -0.03416 D68 3.05845 -0.00000 0.00000 -0.00000 -0.00000 3.05845 D69 3.07088 -0.00000 0.00000 -0.00000 -0.00000 3.07088 D70 -0.03108 0.00000 0.00000 0.00000 0.00000 -0.03108 D71 0.06460 0.00000 -0.00000 0.00000 0.00000 0.06460 D72 -3.12991 0.00000 -0.00000 0.00000 0.00000 -3.12991 D73 -3.07513 0.00000 -0.00000 0.00000 0.00000 -3.07513 D74 0.01355 0.00000 -0.00000 0.00000 0.00000 0.01355 D75 0.00375 -0.00000 0.00000 0.00000 0.00000 0.00375 D76 3.13670 -0.00000 0.00000 -0.00000 -0.00000 3.13670 D77 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D78 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D79 -3.09212 0.00000 0.00000 0.00000 0.00000 -3.09212 D80 0.04959 0.00000 0.00000 0.00000 0.00000 0.04959 D81 0.05860 0.00000 0.00000 0.00000 0.00000 0.05860 D82 -3.08287 0.00000 0.00000 0.00000 0.00000 -3.08287 D83 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 -0.00000 0.00000 -0.00000 0.00000 0.00204 D86 -3.13535 0.00000 0.00000 -0.00000 0.00000 -3.13535 D87 3.13958 -0.00000 -0.00000 -0.00000 -0.00000 3.13958 D88 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D89 -0.00190 -0.00000 -0.00000 0.00000 -0.00000 -0.00190 D90 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 D91 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13682 -0.00000 -0.00000 0.00000 -0.00000 3.13682 D94 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D95 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 D96 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13936 -0.00000 -0.00000 0.00000 -0.00000 3.13936 D98 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D99 0.00101 -0.00000 0.00000 -0.00000 0.00000 0.00101 D100 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D102 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14072 0.00000 0.00000 -0.00000 0.00000 -3.14072 D106 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.795011D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.789 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6931 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3577 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3861 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4189 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3246 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3518 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4498 -DE/DX = 0.0 ! ! R13 R(9,22) 1.347 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3421 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.56 -DE/DX = 0.0 ! ! R19 R(13,42) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5705 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4862 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3988 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3983 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3889 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0896 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3714 -DE/DX = 0.0 ! ! R31 R(21,22) 1.382 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4092 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0808 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4755 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0838 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8432 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.423 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5166 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3017 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5233 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0884 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3714 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5078 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2154 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.216 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5672 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4423 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8704 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6873 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6417 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5303 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1074 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9041 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.957 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6787 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8876 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9672 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0072 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9257 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.1932 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9221 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1716 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0017 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7664 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7915 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3574 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7875 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1485 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6209 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1783 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9289 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2241 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7896 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.6328 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0758 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3454 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.5421 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1783 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6339 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1877 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3961 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6772 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8668 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9392 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2297 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8302 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3108 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3622 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3252 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5802 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3629 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0569 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6829 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8042 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5125 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7837 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2118 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0044 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9982 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9722 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0296 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7542 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9619 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2839 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7239 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.2005 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0756 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0222 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9878 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3922 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8229 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0991 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7778 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8686 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.489 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.6136 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1168 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6887 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2292 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7868 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1829 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.82 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0401 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5395 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2733 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.742 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7634 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2519 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4749 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7635 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6558 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.8633 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.8983 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.006 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5892 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7473 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5232 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.945 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7671 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.3008 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5085 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3569 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5751 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6326 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7648 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8328 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9595 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1333 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.245 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6639 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4477 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1624 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.726 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.3194 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7889 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.0345 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8571 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.3236 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.7847 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.321 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2579 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.089 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.974 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.7316 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.491 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4465 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3309 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9534 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.5943 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.8773 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7636 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4991 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.1784 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.1796 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.143 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9572 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.2364 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9486 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.781 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7012 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3307 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1917 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7763 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2148 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7196 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4337 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0711 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.1654 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8414 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3577 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6356 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8766 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3641 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1167 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6426 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8847 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0494 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1087 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9571 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0381 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9599 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7266 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1952 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0501 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9703 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8719 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1077 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.058 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9699 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9624 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0096 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0222 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9558 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9498 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176298 5.334368 7.729568 2 9 0 -0.349786 7.449403 1.365927 3 9 0 2.901618 10.173295 4.808844 4 8 0 2.669685 5.922741 5.014148 5 1 0 1.721496 5.726665 4.969135 6 7 0 5.256991 6.049663 1.668705 7 7 0 4.960354 8.130070 2.528972 8 7 0 4.756518 7.180311 3.486406 9 7 0 1.852908 7.721156 8.754183 10 7 0 -0.049985 9.150996 15.999950 11 6 0 5.256462 7.399290 1.465196 12 6 0 4.935151 5.952412 2.949948 13 6 0 4.376193 7.547715 4.836379 14 6 0 2.857181 7.325631 5.113867 15 6 0 1.976883 8.111163 4.077228 16 6 0 1.169229 7.414524 3.167991 17 6 0 0.428874 8.137378 2.239876 18 6 0 0.422663 9.535481 2.218497 19 6 0 1.248274 10.224511 3.097479 20 6 0 2.010155 9.506375 3.983167 21 6 0 2.501249 7.840641 6.461758 22 6 0 2.169018 7.118060 7.591983 23 6 0 1.760546 5.492964 9.363193 24 6 0 1.630231 6.843277 9.744623 25 6 0 1.271779 7.317591 11.095078 26 6 0 1.090592 6.424433 12.164779 27 6 0 0.750781 6.891156 13.427981 28 6 0 0.586604 8.270073 13.641677 29 6 0 0.767309 9.172511 12.578875 30 6 0 1.106612 8.695615 11.320556 31 6 0 0.235452 8.755925 14.943040 32 1 0 5.486258 7.854725 0.511554 33 1 0 4.821569 5.043916 3.522225 34 1 0 1.136967 6.333009 3.132167 35 1 0 -0.266159 10.037416 1.539614 36 1 0 2.500489 8.917597 6.585911 37 1 0 1.622587 4.614351 9.977373 38 1 0 1.216446 5.357152 12.024125 39 1 0 0.613520 6.195468 14.247799 40 1 0 0.640956 10.236428 12.744540 41 1 0 1.246399 9.386204 10.497835 42 1 0 4.628042 8.596234 4.973621 43 1 0 4.940594 6.938104 5.545226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165919 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975683 4.261825 0.000000 5 H 2.825018 4.499016 4.603357 0.969295 0.000000 6 N 6.836401 5.786786 5.693206 4.231105 4.847359 7 N 6.527872 5.478464 3.689306 4.036776 4.713910 8 N 5.298062 5.535629 3.761310 2.875821 3.677353 9 N 2.617474 7.714405 4.762193 4.229573 4.280403 10 N 9.376684 14.735668 11.618860 11.768861 11.685164 11 C 7.279675 5.607351 4.941697 4.633214 5.250833 12 C 5.553198 5.716700 5.040496 3.064985 3.802059 13 C 4.255465 5.864177 3.011445 2.363115 3.221996 14 C 3.357174 4.934269 2.864298 1.418873 1.966575 15 C 4.592378 3.633520 2.375455 2.479311 2.558623 16 C 5.113631 2.357129 3.647519 2.808039 2.529424 17 C 6.406799 1.357722 4.105973 4.197908 3.864100 18 C 7.148180 2.382283 3.641692 5.090841 4.874428 19 C 6.799336 3.640507 2.380113 4.919274 4.894656 20 C 5.609703 4.080490 1.386085 3.786864 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702745 22 C 1.789005 6.724428 4.197264 2.885254 3.002596 23 C 1.693143 8.499260 6.629452 4.463791 4.400441 24 C 2.575935 8.630782 6.088297 4.930035 4.905143 25 C 4.009736 9.864240 7.094235 6.393549 6.345114 26 C 4.694475 10.942598 8.452430 7.340079 7.256873 27 C 6.076808 12.125017 9.470378 8.684044 8.593625 28 C 6.789589 12.338734 9.327405 9.180602 9.108780 29 C 6.342899 11.399439 8.119743 8.450156 8.407881 30 C 5.033627 10.137494 6.914331 7.064192 7.037989 31 C 8.216332 13.652380 10.574465 10.608267 10.529174 32 H 8.331132 5.912161 5.524747 5.651460 6.210644 33 H 4.978308 6.097450 5.626022 2.762023 3.488574 34 H 4.818048 2.564444 4.546761 2.461584 2.020836 35 H 8.148606 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126002 2.212612 3.386478 3.660989 37 H 2.424386 9.278188 7.697498 5.238502 5.131225 38 H 4.400575 10.973959 8.837156 7.181335 7.082690 39 H 6.758040 12.978557 10.495350 9.463747 9.356334 40 H 7.178956 11.756782 8.251658 9.081994 9.053311 41 H 4.994536 9.470520 5.976946 6.640192 6.647139 42 H 4.924029 6.253754 2.344102 3.314268 4.084416 43 H 3.871002 6.761368 3.894374 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036521 6.969697 6.039283 0.000000 10 N 15.593808 14.408783 13.548979 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050907 15.571959 12 C 1.324622 2.218118 1.351825 6.805719 14.331261 13 C 3.613049 2.450409 1.449848 4.663286 12.115563 14 C 4.388203 3.428139 2.505439 3.796960 11.414481 15 C 4.561784 3.361332 2.990306 4.694825 12.138399 16 C 4.562949 3.910624 3.609001 5.636221 13.006191 17 C 5.291078 4.540698 4.604163 6.681116 13.805664 18 C 5.985309 4.760484 5.092811 6.931996 13.794914 19 C 5.961591 4.299932 4.661137 6.215358 13.011982 20 C 5.277077 3.565469 3.633161 5.096502 12.197276 21 C 5.811632 4.647340 3.791436 2.385338 9.960067 22 C 6.764781 5.869395 4.853328 1.346982 8.930326 23 C 8.469958 7.993727 6.808789 2.311766 7.791391 24 C 8.888401 8.050539 7.003752 1.342098 6.875886 25 C 10.312423 9.361831 8.369835 2.445479 5.400574 26 C 11.298978 10.522976 9.451165 3.727570 4.841859 27 C 12.621197 11.749205 10.722147 4.873189 3.516124 28 C 13.042040 11.943262 11.032012 5.078625 2.596675 29 C 12.204148 10.939326 10.126976 4.232402 3.517411 30 C 10.834433 9.615774 8.774500 2.844784 4.841675 31 C 14.448103 13.297574 12.416805 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008885 16.499112 33 H 2.153290 3.245020 2.137685 6.584371 14.010487 34 H 4.381393 4.267500 3.734241 5.834945 13.226100 35 H 6.813518 5.650950 6.097568 7.868006 14.489092 36 H 6.324735 4.809355 4.208891 2.559733 9.756203 37 H 9.181666 8.887049 7.651034 3.346861 7.723346 38 H 11.137338 10.576571 9.420651 4.084864 5.639528 39 H 13.409575 12.647868 11.573328 5.834691 3.499345 40 H 12.708694 11.289454 10.582568 4.870151 3.500464 41 H 10.255286 8.881110 8.145369 2.486074 5.657667 42 H 4.219368 2.510786 2.057462 4.770721 11.990481 43 H 3.989593 3.243295 2.081174 4.521547 11.794237 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532991 0.000000 14 C 4.367467 3.299429 1.560037 0.000000 15 C 4.252660 3.831751 2.578851 1.570543 0.000000 16 C 4.427778 4.045674 3.617441 2.577503 1.401544 17 C 4.944745 5.058143 4.761392 3.849082 2.402682 18 C 5.338201 5.808265 5.141489 4.381037 2.810545 19 C 5.168345 5.644967 4.469103 3.880452 2.440701 20 C 4.617195 4.717392 3.187860 2.598381 1.398775 21 C 5.722903 4.671412 2.498615 1.486180 2.456445 22 C 6.866507 5.527993 3.556625 2.580254 3.657413 23 C 8.844990 7.170698 5.617442 4.755843 5.902812 24 C 9.055805 7.608136 5.668104 4.814766 5.817823 25 C 10.422044 9.034774 6.990112 6.187767 7.097686 26 C 11.523276 9.995826 8.109401 7.324504 8.308974 27 C 12.793263 11.321632 9.348279 8.587793 9.509380 28 C 13.070292 11.772615 9.613327 8.875305 9.666271 29 C 12.116545 10.975253 8.695416 7.968995 8.652602 30 C 10.771714 9.604683 7.352033 6.592749 7.318794 31 C 14.446566 13.182606 10.988635 10.272869 11.023346 32 H 1.081508 3.141382 4.475557 5.326656 5.009542 33 H 3.157259 1.079707 2.862581 3.405637 4.219985 34 H 4.570119 3.821552 3.856479 2.805632 2.181841 35 H 6.120832 6.762390 6.214394 5.466655 3.896303 36 H 6.010189 5.285842 2.907870 2.197385 2.686632 37 H 9.665304 7.883412 6.528154 5.703416 6.867673 38 H 11.488387 9.824652 8.151458 7.370114 8.444880 39 H 13.652877 12.098636 10.225513 9.473120 10.438829 40 H 12.513027 11.520717 9.149874 8.462362 9.023511 41 H 10.080526 9.075704 6.725157 5.985624 6.586617 42 H 3.759871 3.343555 1.087040 2.184044 2.840327 43 H 4.118144 2.776163 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388887 0.000000 20 C 2.397397 2.722805 2.373823 1.371359 0.000000 21 C 3.578373 4.712439 5.019787 4.309426 3.026426 22 C 4.545236 5.719454 6.145569 5.540611 4.330455 23 C 6.513261 7.714138 8.317364 7.868236 6.716729 24 C 6.617472 7.709681 8.083857 7.467473 6.358522 25 C 7.928344 8.932925 9.188783 8.509544 7.477651 26 C 9.051446 10.093352 10.442857 9.832670 8.791060 27 C 10.281849 11.261900 11.521833 10.866372 9.880785 28 C 10.524710 11.403664 11.494223 10.744196 9.840821 29 C 9.582109 10.396198 10.372461 9.551696 8.691509 30 C 8.252844 9.123032 9.166277 8.365201 7.437136 31 C 11.887938 12.719685 12.749774 11.979143 11.127963 32 H 5.087944 5.352020 5.601660 5.501218 5.182985 33 H 4.368621 5.523558 6.420610 6.307726 5.294342 34 H 1.082588 2.133852 3.406001 3.893248 3.399545 35 H 3.404631 2.140930 1.089632 2.180701 3.381503 36 H 3.964047 4.877331 4.875802 3.930042 2.713184 37 H 7.376597 8.585193 9.265931 8.885210 7.746781 38 H 9.092091 10.202032 10.688258 10.167458 9.083118 39 H 11.160514 12.165333 12.485840 11.872900 10.875448 40 H 9.997626 10.714428 10.551614 9.666166 8.897716 41 H 7.590790 8.391770 8.321554 7.447686 6.560386 42 H 4.076779 5.031592 5.114499 4.194523 2.943244 43 H 4.483461 5.720072 6.182653 5.515901 4.198038 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539861 2.235991 1.409190 0.000000 25 C 4.822120 3.621675 2.562730 1.475531 0.000000 26 C 6.043182 4.749167 3.027435 2.514716 1.405282 27 C 7.245269 6.010138 4.415549 3.787196 2.428110 28 C 7.443220 6.358457 5.234110 4.279245 2.803899 29 C 6.496118 5.572670 4.986602 3.768680 2.428348 30 C 5.126784 4.185648 3.809971 2.487750 1.406084 31 C 8.826309 7.775559 6.641349 5.712020 4.236695 32 H 6.656981 7.853612 9.889911 10.056915 11.404444 33 H 4.674014 5.282142 6.609721 7.220843 8.667105 34 H 3.901332 4.644501 6.318244 6.650433 8.024683 35 H 6.059032 7.147299 9.271891 9.006719 10.053338 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241059 2.946156 38 H 6.225622 4.863340 2.719384 2.752438 2.170140 39 H 8.178787 6.897148 5.066415 4.661754 3.410588 40 H 6.976664 6.213537 5.931900 4.635908 3.411491 41 H 4.500371 3.799958 4.087674 2.679764 2.153255 42 H 2.703464 3.884278 6.092714 5.901033 7.097300 43 H 2.757718 3.450106 5.174747 5.348125 6.663714 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434303 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457301 1.432796 2.458799 3.726251 32 H 12.536557 13.790841 14.020672 13.024027 11.692857 33 H 9.514187 10.867733 11.434436 10.747336 9.378154 34 H 9.033194 10.318161 10.700697 9.871155 8.522473 35 H 11.304360 12.339627 12.260123 11.121214 9.967535 36 H 6.271159 7.347235 7.339351 6.243757 4.940549 37 H 2.888626 4.224995 5.278701 5.317531 4.327481 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083939 2.161503 3.416393 3.881060 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303194 9.456038 9.569472 8.548523 7.259058 43 H 7.674950 8.927181 9.288913 8.478273 7.151413 31 32 33 34 35 31 C 0.000000 32 H 15.383462 0.000000 33 H 12.854824 4.172122 0.000000 34 H 12.090490 5.300902 3.923034 0.000000 35 H 13.473888 6.237896 7.399376 4.269381 0.000000 36 H 8.660146 6.851447 5.457013 4.524117 5.862888 37 H 6.613216 10.725190 7.217129 7.074352 10.206506 38 H 4.586292 12.530301 9.239986 8.945699 11.577044 39 H 2.679969 14.669054 11.578933 11.128800 13.305351 40 H 2.681365 13.371440 11.379402 10.386550 11.243346 41 H 4.602077 10.956625 8.960828 7.974148 9.108328 42 H 10.895397 4.603956 3.842260 4.549807 6.150009 43 H 10.665915 5.145463 2.773923 4.544950 7.263673 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625685 2.214926 0.000000 39 H 8.347165 4.664192 2.451738 0.000000 40 H 6.567030 6.342599 4.965633 4.311600 0.000000 41 H 4.134668 4.814871 4.308563 4.964228 2.477322 42 H 2.688724 7.065812 8.475863 10.387033 8.886748 43 H 3.309914 6.004410 7.638379 9.747300 9.010880 41 42 43 41 H 0.000000 42 H 6.525068 0.000000 43 H 6.645947 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099803 0.0578087 0.0546192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95727 -24.70484 -24.70048 -19.19134 -14.43066 Alpha occ. eigenvalues -- -14.37327 -14.36523 -14.34928 -14.33321 -10.30101 Alpha occ. eigenvalues -- -10.28937 -10.27206 -10.27085 -10.26766 -10.26359 Alpha occ. eigenvalues -- -10.25892 -10.25542 -10.25280 -10.24731 -10.24522 Alpha occ. eigenvalues -- -10.23949 -10.23438 -10.22454 -10.22358 -10.22282 Alpha occ. eigenvalues -- -10.21954 -10.21503 -10.20273 -10.19472 -10.16780 Alpha occ. eigenvalues -- -8.01719 -5.98073 -5.97708 -5.97518 -1.21422 Alpha occ. eigenvalues -- -1.20310 -1.08454 -1.06918 -1.00126 -0.92020 Alpha occ. eigenvalues -- -0.91222 -0.88779 -0.86770 -0.85115 -0.84032 Alpha occ. eigenvalues -- -0.83718 -0.80757 -0.77550 -0.77440 -0.74778 Alpha occ. eigenvalues -- -0.73755 -0.72142 -0.67315 -0.66319 -0.63602 Alpha occ. eigenvalues -- -0.63357 -0.61741 -0.60791 -0.60479 -0.59558 Alpha occ. eigenvalues -- -0.58122 -0.56947 -0.55001 -0.54725 -0.53220 Alpha occ. eigenvalues -- -0.52319 -0.51502 -0.50469 -0.49582 -0.49297 Alpha occ. eigenvalues -- -0.48025 -0.47151 -0.46278 -0.46103 -0.45511 Alpha occ. eigenvalues -- -0.45297 -0.44593 -0.44249 -0.43615 -0.43369 Alpha occ. eigenvalues -- -0.42802 -0.42416 -0.41944 -0.41517 -0.41120 Alpha occ. eigenvalues -- -0.40860 -0.39096 -0.38552 -0.37603 -0.37414 Alpha occ. eigenvalues -- -0.37364 -0.36560 -0.35935 -0.34633 -0.34334 Alpha occ. eigenvalues -- -0.33694 -0.32550 -0.32364 -0.31581 -0.31073 Alpha occ. eigenvalues -- -0.29589 -0.28693 -0.27945 -0.27282 -0.26004 Alpha occ. eigenvalues -- -0.25463 -0.23391 -0.18815 Alpha virt. eigenvalues -- -0.15727 -0.07742 -0.02865 -0.01954 -0.00387 Alpha virt. eigenvalues -- -0.00063 0.00222 0.01134 0.02337 0.02954 Alpha virt. eigenvalues -- 0.04511 0.05792 0.07830 0.09348 0.09574 Alpha virt. eigenvalues -- 0.10164 0.11260 0.12111 0.12974 0.13194 Alpha virt. eigenvalues -- 0.14140 0.14544 0.14774 0.15741 0.16119 Alpha virt. eigenvalues -- 0.16719 0.16751 0.16864 0.17785 0.18181 Alpha virt. eigenvalues -- 0.19268 0.19697 0.19930 0.20901 0.21438 Alpha virt. eigenvalues -- 0.22464 0.23154 0.24041 0.24715 0.25653 Alpha virt. eigenvalues -- 0.26519 0.28032 0.28727 0.29364 0.29855 Alpha virt. eigenvalues -- 0.31457 0.31824 0.33508 0.33783 0.34398 Alpha virt. eigenvalues -- 0.35480 0.36418 0.37710 0.38951 0.39206 Alpha virt. eigenvalues -- 0.40262 0.41754 0.43380 0.44100 0.46062 Alpha virt. eigenvalues -- 0.46662 0.47455 0.48061 0.48446 0.49025 Alpha virt. eigenvalues -- 0.49436 0.50419 0.51070 0.52324 0.52619 Alpha virt. eigenvalues -- 0.52972 0.53192 0.53606 0.53853 0.54388 Alpha virt. eigenvalues -- 0.54891 0.55123 0.55961 0.56656 0.56776 Alpha virt. eigenvalues -- 0.57328 0.57760 0.58301 0.58535 0.58978 Alpha virt. eigenvalues -- 0.59231 0.60155 0.60429 0.60970 0.61127 Alpha virt. eigenvalues -- 0.62743 0.62858 0.63642 0.64190 0.64557 Alpha virt. eigenvalues -- 0.64918 0.65106 0.65427 0.65804 0.66551 Alpha virt. eigenvalues -- 0.68595 0.69019 0.69180 0.70109 0.70862 Alpha virt. eigenvalues -- 0.71065 0.71684 0.72680 0.73660 0.74720 Alpha virt. eigenvalues -- 0.74807 0.75917 0.76198 0.76446 0.77137 Alpha virt. eigenvalues -- 0.77822 0.78048 0.78370 0.78873 0.79217 Alpha virt. eigenvalues -- 0.80633 0.81018 0.81808 0.81995 0.82225 Alpha virt. eigenvalues -- 0.82554 0.83330 0.84505 0.84725 0.85262 Alpha virt. eigenvalues -- 0.85620 0.86462 0.86562 0.87368 0.87667 Alpha virt. eigenvalues -- 0.88597 0.88916 0.89239 0.90246 0.91211 Alpha virt. eigenvalues -- 0.91539 0.92673 0.93294 0.93724 0.95063 Alpha virt. eigenvalues -- 0.96041 0.96726 0.97671 0.98231 0.99615 Alpha virt. eigenvalues -- 1.00306 1.01503 1.02866 1.04366 1.05132 Alpha virt. eigenvalues -- 1.06744 1.08324 1.10114 1.10471 1.11640 Alpha virt. eigenvalues -- 1.12173 1.13923 1.15014 1.15318 1.17332 Alpha virt. eigenvalues -- 1.18303 1.19284 1.21252 1.21463 1.21837 Alpha virt. eigenvalues -- 1.22654 1.23802 1.24459 1.24535 1.26536 Alpha virt. eigenvalues -- 1.26916 1.28724 1.29498 1.30058 1.30710 Alpha virt. eigenvalues -- 1.31057 1.31880 1.34113 1.34621 1.34900 Alpha virt. eigenvalues -- 1.35958 1.36418 1.36894 1.37229 1.37424 Alpha virt. eigenvalues -- 1.39025 1.39380 1.40161 1.41202 1.41735 Alpha virt. eigenvalues -- 1.43014 1.43391 1.44734 1.45476 1.46367 Alpha virt. eigenvalues -- 1.46578 1.47741 1.48426 1.48887 1.49987 Alpha virt. eigenvalues -- 1.50345 1.51752 1.52065 1.53670 1.53965 Alpha virt. eigenvalues -- 1.56339 1.57652 1.60733 1.62057 1.63509 Alpha virt. eigenvalues -- 1.65041 1.65752 1.67623 1.69419 1.70881 Alpha virt. eigenvalues -- 1.72010 1.73596 1.74228 1.75696 1.76026 Alpha virt. eigenvalues -- 1.76756 1.77505 1.78434 1.79064 1.79826 Alpha virt. eigenvalues -- 1.80571 1.81021 1.82111 1.82571 1.83611 Alpha virt. eigenvalues -- 1.84326 1.85610 1.86620 1.87112 1.87721 Alpha virt. eigenvalues -- 1.88236 1.90356 1.90527 1.91150 1.91396 Alpha virt. eigenvalues -- 1.91852 1.92724 1.93376 1.94113 1.94704 Alpha virt. eigenvalues -- 1.95501 1.95663 1.96100 1.96969 1.98330 Alpha virt. eigenvalues -- 1.99143 2.00373 2.01547 2.01552 2.02355 Alpha virt. eigenvalues -- 2.03701 2.04381 2.05416 2.05448 2.05871 Alpha virt. eigenvalues -- 2.07438 2.08317 2.08767 2.09657 2.10366 Alpha virt. eigenvalues -- 2.11062 2.12068 2.13310 2.14634 2.15810 Alpha virt. eigenvalues -- 2.17889 2.18956 2.20691 2.21546 2.23268 Alpha virt. eigenvalues -- 2.23527 2.24963 2.25631 2.26763 2.26927 Alpha virt. eigenvalues -- 2.27463 2.28587 2.29299 2.29881 2.30165 Alpha virt. eigenvalues -- 2.30823 2.31557 2.33325 2.34236 2.35716 Alpha virt. eigenvalues -- 2.36513 2.37606 2.38527 2.39061 2.39416 Alpha virt. eigenvalues -- 2.41017 2.42219 2.42453 2.43312 2.44069 Alpha virt. eigenvalues -- 2.46153 2.46454 2.46937 2.48097 2.48360 Alpha virt. eigenvalues -- 2.48486 2.49820 2.51004 2.51336 2.52115 Alpha virt. eigenvalues -- 2.53687 2.54687 2.56337 2.57989 2.58542 Alpha virt. eigenvalues -- 2.58633 2.59296 2.60510 2.61407 2.62085 Alpha virt. eigenvalues -- 2.62611 2.63193 2.63363 2.64829 2.65306 Alpha virt. eigenvalues -- 2.66257 2.67072 2.68652 2.68851 2.69921 Alpha virt. eigenvalues -- 2.70935 2.73332 2.74758 2.75883 2.76593 Alpha virt. eigenvalues -- 2.79200 2.80186 2.80892 2.82029 2.82271 Alpha virt. eigenvalues -- 2.83667 2.85889 2.87462 2.89328 2.92415 Alpha virt. eigenvalues -- 2.93845 2.95039 2.96382 2.97024 3.02569 Alpha virt. eigenvalues -- 3.04084 3.05056 3.05521 3.07412 3.10922 Alpha virt. eigenvalues -- 3.13076 3.15158 3.16693 3.18034 3.19849 Alpha virt. eigenvalues -- 3.24184 3.24814 3.29044 3.31402 3.34643 Alpha virt. eigenvalues -- 3.37498 3.39908 3.40546 3.42613 3.43139 Alpha virt. eigenvalues -- 3.46767 3.49496 3.50259 3.55243 3.66081 Alpha virt. eigenvalues -- 3.76878 3.81666 3.92276 4.01228 4.01984 Alpha virt. eigenvalues -- 4.03438 4.05892 4.09631 4.10533 4.12765 Alpha virt. eigenvalues -- 4.13228 4.15156 4.16501 4.19862 4.20349 Alpha virt. eigenvalues -- 4.26540 4.29553 4.31884 4.35997 4.39660 Alpha virt. eigenvalues -- 4.40633 4.41054 4.44804 4.51237 4.60422 Alpha virt. eigenvalues -- 4.62259 4.68464 4.75727 4.88287 5.14396 Alpha virt. eigenvalues -- 5.41796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.236426 -0.000000 -0.000003 0.025169 -0.000262 0.000000 2 F -0.000000 9.115605 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.158067 0.000010 0.000001 0.000000 4 O 0.025169 0.000000 0.000010 8.202497 0.284580 -0.000043 5 H -0.000262 0.000000 0.000001 0.284580 0.390045 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.761269 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066411 8 N -0.000027 -0.000000 -0.000295 -0.002592 -0.000136 -0.074092 9 N -0.076468 -0.000000 -0.000007 0.000193 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448443 12 C -0.000002 -0.000000 -0.000008 0.004303 -0.000314 0.502525 13 C -0.000126 0.000000 -0.004071 -0.062089 0.007973 0.005691 14 C -0.002762 -0.000018 -0.002182 0.192799 -0.024607 -0.000029 15 C 0.000819 0.004282 -0.059866 -0.034282 -0.005235 -0.000077 16 C -0.000061 -0.042287 0.001917 -0.003045 0.004128 -0.000168 17 C -0.000009 0.274146 0.000185 0.000834 -0.000056 -0.000007 18 C 0.000001 -0.043601 0.001654 -0.000003 -0.000027 0.000000 19 C -0.000002 0.004031 -0.037897 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000003 0.234778 0.002378 0.000356 0.000008 21 C -0.068488 0.000000 -0.003457 -0.051306 -0.003197 -0.000000 22 C 0.259331 0.000000 0.000838 -0.008932 0.001090 0.000000 23 C 0.308408 0.000000 0.000000 0.000560 -0.000141 0.000000 24 C -0.060969 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002915 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000145 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 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 0.000126 -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 -0.042193 33 H 0.000042 -0.000000 0.000000 0.004678 -0.000169 -0.031646 34 H -0.000073 -0.001116 -0.000017 0.007933 0.001308 -0.000001 35 H -0.000000 0.000051 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004748 -0.000000 0.020552 0.002855 -0.000029 -0.000000 37 H -0.028076 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000023 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 0.000098 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.014601 0.002976 -0.000208 -0.000185 43 H 0.001152 -0.000000 0.000152 -0.001439 -0.000270 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076468 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000081 -0.000295 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000077 -0.002592 0.000193 0.000000 0.000008 0.004303 5 H 0.000002 -0.000136 0.000002 0.000000 0.000000 -0.000314 6 N -0.066411 -0.074092 -0.000000 0.000000 0.448443 0.502525 7 N 6.798975 0.281721 -0.000000 0.000000 0.464755 -0.099459 8 N 0.281721 6.681617 0.000000 0.000000 -0.108428 0.384000 9 N -0.000000 0.000000 6.945335 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.730965 0.000000 0.000000 11 C 0.464755 -0.108428 0.000000 0.000000 4.685047 -0.113456 12 C -0.099459 0.384000 -0.000000 0.000000 -0.113456 4.675310 13 C -0.048112 0.247351 -0.000028 0.000000 0.008197 -0.041347 14 C -0.001243 -0.042588 0.002723 -0.000000 -0.000047 -0.001289 15 C 0.001034 -0.004192 -0.000071 -0.000000 0.000319 0.000228 16 C -0.000544 0.003607 -0.000000 0.000000 0.000136 0.001553 17 C 0.000014 -0.000107 -0.000000 0.000000 0.000055 0.000019 18 C -0.000031 0.000027 0.000000 0.000000 -0.000003 0.000001 19 C -0.000035 -0.000183 -0.000001 0.000000 -0.000007 -0.000009 20 C 0.003302 -0.001963 -0.000018 0.000000 0.000073 -0.000035 21 C -0.000084 0.004336 -0.042048 0.000000 0.000001 0.000259 22 C -0.000001 0.000013 0.364332 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.107486 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.447273 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060115 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005347 -0.000098 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000118 -0.000109 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000004 -0.101777 0.000000 0.000000 29 C -0.000000 0.000000 0.000626 -0.000082 0.000000 -0.000000 30 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-0.028171 0.521543 4.873662 0.479429 30 C 0.481322 -0.066907 -0.047104 -0.031347 0.479429 4.982585 31 C 0.001148 0.005149 -0.041054 0.219493 -0.041513 0.004768 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 -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.005863 0.002534 0.000100 0.000000 0.000002 -0.000208 38 H -0.035505 0.367837 -0.032345 0.003611 0.000551 0.004840 39 H 0.002959 -0.029420 0.374763 -0.040711 0.004230 0.000615 40 H 0.003150 0.000540 0.004326 -0.041566 0.375414 -0.029810 41 H -0.040630 0.004896 0.000485 0.003814 -0.036014 0.372593 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 0.000042 -0.000073 -0.000000 0.004748 2 F 0.000000 -0.000000 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-0.000026 35 H 0.000000 0.000000 0.000000 -0.000164 0.609608 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.513513 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000219 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006355 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006493 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000082 42 H 0.000000 -0.000019 -0.000094 -0.000000 -0.000000 0.000590 43 H -0.000000 0.000006 0.001301 -0.000008 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.028076 0.000023 -0.000000 -0.000000 0.000098 -0.000023 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 0.014601 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002976 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000208 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 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-0.005978 -0.012040 -0.000182 -0.000175 -0.012764 -0.000000 25 C -0.005863 -0.035505 0.002959 0.003150 -0.040630 -0.000000 26 C 0.002534 0.367837 -0.029420 0.000540 0.004896 0.000000 27 C 0.000100 -0.032345 0.374763 0.004326 0.000485 -0.000000 28 C 0.000000 0.003611 -0.040711 -0.041566 0.003814 0.000000 29 C 0.000002 0.000551 0.004230 0.375414 -0.036014 0.000000 30 C -0.000208 0.004840 0.000615 -0.029810 0.372593 0.000000 31 C 0.000000 -0.000219 -0.006355 -0.006493 -0.000199 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 -0.000094 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 0.000001 0.000000 0.000000 -0.000000 0.000082 0.000590 37 H 0.470995 0.002281 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002281 0.571779 -0.004964 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004964 0.558498 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560258 -0.004932 0.000000 41 H -0.000009 -0.000137 0.000015 -0.004932 0.560397 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527552 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020323 43 1 S 0.001152 2 F -0.000000 3 F 0.000152 4 O -0.001439 5 H -0.000270 6 N 0.000114 7 N 0.002607 8 N -0.035467 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001112 13 C 0.378472 14 C -0.037278 15 C 0.005468 16 C -0.000004 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000032 21 C -0.002661 22 C 0.001287 23 C -0.000004 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 0.000006 33 H 0.001301 34 H -0.000008 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020323 43 H 0.540989 Mulliken charges: 1 1 S 0.397993 2 F -0.311091 3 F -0.324862 4 O -0.568062 5 H 0.345157 6 N -0.503199 7 N -0.296116 8 N -0.268796 9 N -0.488476 10 N -0.526679 11 C 0.211737 12 C 0.291777 13 C -0.026114 14 C 0.183848 15 C 0.029948 16 C -0.207247 17 C 0.343224 18 C -0.193804 19 C -0.212902 20 C 0.274901 21 C -0.055100 22 C 0.088033 23 C -0.292233 24 C 0.291077 25 C 0.097543 26 C -0.128208 27 C -0.089289 28 C 0.098989 29 C -0.083482 30 C -0.111248 31 C 0.261931 32 H 0.132743 33 H 0.159177 34 H 0.118435 35 H 0.103537 36 H 0.179767 37 H 0.201570 38 H 0.129438 39 H 0.140130 40 H 0.138868 41 H 0.135590 42 H 0.164329 43 H 0.167168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.397993 2 F -0.311091 3 F -0.324862 4 O -0.222905 6 N -0.503199 7 N -0.296116 8 N -0.268796 9 N -0.488476 10 N -0.526679 11 C 0.344480 12 C 0.450954 13 C 0.305383 14 C 0.183848 15 C 0.029948 16 C -0.088813 17 C 0.343224 18 C -0.090268 19 C -0.212902 20 C 0.274901 21 C 0.124667 22 C 0.088033 23 C -0.090663 24 C 0.291077 25 C 0.097543 26 C 0.001231 27 C 0.050840 28 C 0.098989 29 C 0.055385 30 C 0.024342 31 C 0.261931 Electronic spatial extent (au): = 102073.1320 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4121 Y= -10.7522 Z= 8.5717 Tot= 13.7569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6532 YY= -339.6935 ZZ= -156.4794 XY= -9.9147 XZ= 42.0843 YZ= -26.6342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.9555 YY= -113.0848 ZZ= 70.1293 XY= -9.9147 XZ= 42.0843 YZ= -26.6342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.1097 YYY= -5968.8531 ZZZ= -4932.9350 XYY= -562.2779 XXY= -1404.9602 XXZ= -1142.6414 XZZ= 109.2213 YZZ= -2165.3252 YYZ= -2020.2982 XYZ= 212.7411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7915.6060 YYYY= -84813.9250 ZZZZ= -108989.1466 XXXY= -8384.0469 XXXZ= -5441.6120 YYYX= -10685.3083 YYYZ= -38278.2291 ZZZX= -570.0715 ZZZY= -50427.4626 XXYY= -12489.8025 XXZZ= -12318.8030 YYZZ= -34941.4457 XXYZ= -8962.1665 YYXZ= -920.9184 ZZXY= 257.0875 N-N= 2.787735120590D+03 E-N=-9.681071006050D+03 KE= 1.741312664595D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,2.1762981744 ,5.3343682487,7.729567931\F,-0.3497861239,7.4494029206,1.3659269655\F, 2.901617925,10.1732950618,4.8088436428\O,2.6696849452,5.9227407613,5.0 1414764\H,1.7214963104,5.7266652729,4.969135446\N,5.2569906531,6.04966 28132,1.6687047349\N,4.9603535155,8.1300697921,2.528971848\N,4.7565178 958,7.180310615,3.4864062998\N,1.8529080131,7.7211556243,8.7541830363\ N,-0.0499845117,9.1509964683,15.9999496672\C,5.2564616915,7.3992899368 ,1.4651959228\C,4.935150733,5.9524123053,2.9499484697\C,4.3761926914,7 .5477151298,4.8363785067\C,2.8571814574,7.3256308234,5.1138670133\C,1. 9768827167,8.1111628976,4.0772283583\C,1.1692287184,7.4145235703,3.167 9905755\C,0.4288740319,8.1373780057,2.2398758288\C,0.422662743,9.53548 05537,2.2184973707\C,1.2482741503,10.2245111915,3.0974788156\C,2.01015 50167,9.5063751348,3.9831668399\C,2.5012493145,7.8406408869,6.46175751 82\C,2.169017752,7.1180597368,7.5919825508\C,1.7605462198,5.4929640688 ,9.363192589\C,1.6302305937,6.8432772656,9.7446228562\C,1.2717793528,7 .317590627,11.0950784845\C,1.0905921941,6.4244332737,12.1647791365\C,0 .7507813572,6.8911564609,13.4279810919\C,0.5866037389,8.2700734373,13. 6416768185\C,0.7673086665,9.1725110031,12.5788749255\C,1.106612383,8.6 956154985,11.3205558687\C,0.2354515101,8.7559252057,14.9430396301\H,5. 486257767,7.8547250644,0.5115540119\H,4.8215687632,5.0439161255,3.5222 250142\H,1.1369669119,6.3330092723,3.1321671846\H,-0.2661593673,10.037 4156211,1.539614119\H,2.5004889894,8.9175969355,6.5859114172\H,1.62258 65417,4.6143509475,9.9773730436\H,1.2164455947,5.3571522788,12.0241249 448\H,0.6135199506,6.1954682133,14.2477992295\H,0.6409556962,10.236427 6136,12.7445402807\H,1.2463990739,9.3862043042,10.4978350262\H,4.62804 17562,8.5962339837,4.9736205143\H,4.9405944929,6.9381040485,5.54522583 11\\Version=ES64L-G16RevA.03\HF=-1754.7523386\RMSD=6.070e-09\RMSF=7.67 7e-07\Dipole=0.1621228,-4.230238,3.3723473\Quadrupole=31.9363552,-84.0 757735,52.1394183,-7.3713231,31.2886403,-19.8018711\PG=C01 [X(C21H13F2 N5O1S1)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 5 hours 27 minutes 47.6 seconds. Elapsed time: 0 days 1 hours 22 minutes 2.8 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 09:31:46 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-5,75=-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-63275.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1762981744,5.3343682487,7.729567931 F,0,-0.3497861239,7.4494029206,1.3659269655 F,0,2.901617925,10.1732950618,4.8088436428 O,0,2.6696849452,5.9227407613,5.01414764 H,0,1.7214963104,5.7266652729,4.969135446 N,0,5.2569906531,6.0496628132,1.6687047349 N,0,4.9603535155,8.1300697921,2.528971848 N,0,4.7565178958,7.180310615,3.4864062998 N,0,1.8529080131,7.7211556243,8.7541830363 N,0,-0.0499845117,9.1509964683,15.9999496672 C,0,5.2564616915,7.3992899368,1.4651959228 C,0,4.935150733,5.9524123053,2.9499484697 C,0,4.3761926914,7.5477151298,4.8363785067 C,0,2.8571814574,7.3256308234,5.1138670133 C,0,1.9768827167,8.1111628976,4.0772283583 C,0,1.1692287184,7.4145235703,3.1679905755 C,0,0.4288740319,8.1373780057,2.2398758288 C,0,0.422662743,9.5354805537,2.2184973707 C,0,1.2482741503,10.2245111915,3.0974788156 C,0,2.0101550167,9.5063751348,3.9831668399 C,0,2.5012493145,7.8406408869,6.4617575182 C,0,2.169017752,7.1180597368,7.5919825508 C,0,1.7605462198,5.4929640688,9.363192589 C,0,1.6302305937,6.8432772656,9.7446228562 C,0,1.2717793528,7.317590627,11.0950784845 C,0,1.0905921941,6.4244332737,12.1647791365 C,0,0.7507813572,6.8911564609,13.4279810919 C,0,0.5866037389,8.2700734373,13.6416768185 C,0,0.7673086665,9.1725110031,12.5788749255 C,0,1.106612383,8.6956154985,11.3205558687 C,0,0.2354515101,8.7559252057,14.9430396301 H,0,5.486257767,7.8547250644,0.5115540119 H,0,4.8215687632,5.0439161255,3.5222250142 H,0,1.1369669119,6.3330092723,3.1321671846 H,0,-0.2661593673,10.0374156211,1.539614119 H,0,2.5004889894,8.9175969355,6.5859114172 H,0,1.6225865417,4.6143509475,9.9773730436 H,0,1.2164455947,5.3571522788,12.0241249448 H,0,0.6135199506,6.1954682133,14.2477992295 H,0,0.6409556962,10.2364276136,12.7445402807 H,0,1.2463990739,9.3862043042,10.4978350262 H,0,4.6280417562,8.5962339837,4.9736205143 H,0,4.9405944929,6.9381040485,5.5452258311 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.789 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6931 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3577 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3861 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9693 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4189 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3649 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3246 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3639 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3241 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3518 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4498 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.347 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3421 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1639 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.56 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.087 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0921 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5705 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4862 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4015 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3988 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0826 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3983 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3889 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0896 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3714 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.382 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0841 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4092 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0808 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4755 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4061 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3889 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0838 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.405 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0839 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4059 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4328 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3878 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0841 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8432 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.423 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.5166 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3017 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5233 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0884 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3714 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.5078 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2154 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.216 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5672 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.4423 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8704 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6873 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.6417 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5303 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.1074 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.9041 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.957 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6787 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.8876 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.9672 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0072 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.9257 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.1932 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9221 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1716 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.0017 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.7664 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7915 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3574 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.7875 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.1485 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6209 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.1783 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.9289 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.2241 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7896 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.6328 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.0758 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.3454 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.5421 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.1783 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.6339 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1877 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.3961 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6772 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8668 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.9392 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2297 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8302 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3108 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3622 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3252 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5802 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.3629 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0569 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6829 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8042 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5125 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7837 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2118 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0044 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9982 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9722 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0296 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7542 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9619 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2839 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7239 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.2005 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.0756 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0222 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9878 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3922 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8229 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0991 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7778 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.8686 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.489 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.6136 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1168 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6887 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2292 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7868 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1829 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.82 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0401 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5395 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2733 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.742 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.7634 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.2519 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.4749 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.7635 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.6558 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.8633 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.8983 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.006 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5892 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.7473 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5232 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.945 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.7671 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.3008 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.5085 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.3569 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.5751 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.6326 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.7648 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.8328 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.9595 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.1333 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.245 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.6639 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.4477 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1624 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.726 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.3194 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.7889 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.0345 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.8571 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.3236 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.7847 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.321 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.2579 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.089 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.974 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.7316 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.491 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.4465 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.3309 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9534 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.5943 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.8773 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7636 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4991 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.1784 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.1796 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.143 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.9572 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.2364 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.9486 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.781 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.7012 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.3307 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.1917 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7763 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2148 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7196 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4337 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0711 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.1654 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.8414 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.3577 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.6356 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8766 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3641 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1167 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6426 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8847 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0494 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1087 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9571 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0381 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9599 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7266 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1952 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0501 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9703 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8719 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1077 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.058 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9699 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9624 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0096 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0222 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9558 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9498 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0162 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 2.176298 5.334368 7.729568 2 9 0 -0.349786 7.449403 1.365927 3 9 0 2.901618 10.173295 4.808844 4 8 0 2.669685 5.922741 5.014148 5 1 0 1.721496 5.726665 4.969135 6 7 0 5.256991 6.049663 1.668705 7 7 0 4.960354 8.130070 2.528972 8 7 0 4.756518 7.180311 3.486406 9 7 0 1.852908 7.721156 8.754183 10 7 0 -0.049985 9.150996 15.999950 11 6 0 5.256462 7.399290 1.465196 12 6 0 4.935151 5.952412 2.949948 13 6 0 4.376193 7.547715 4.836379 14 6 0 2.857181 7.325631 5.113867 15 6 0 1.976883 8.111163 4.077228 16 6 0 1.169229 7.414524 3.167991 17 6 0 0.428874 8.137378 2.239876 18 6 0 0.422663 9.535481 2.218497 19 6 0 1.248274 10.224511 3.097479 20 6 0 2.010155 9.506375 3.983167 21 6 0 2.501249 7.840641 6.461758 22 6 0 2.169018 7.118060 7.591983 23 6 0 1.760546 5.492964 9.363193 24 6 0 1.630231 6.843277 9.744623 25 6 0 1.271779 7.317591 11.095078 26 6 0 1.090592 6.424433 12.164779 27 6 0 0.750781 6.891156 13.427981 28 6 0 0.586604 8.270073 13.641677 29 6 0 0.767309 9.172511 12.578875 30 6 0 1.106612 8.695615 11.320556 31 6 0 0.235452 8.755925 14.943040 32 1 0 5.486258 7.854725 0.511554 33 1 0 4.821569 5.043916 3.522225 34 1 0 1.136967 6.333009 3.132167 35 1 0 -0.266159 10.037416 1.539614 36 1 0 2.500489 8.917597 6.585911 37 1 0 1.622587 4.614351 9.977373 38 1 0 1.216446 5.357152 12.024125 39 1 0 0.613520 6.195468 14.247799 40 1 0 0.640956 10.236428 12.744540 41 1 0 1.246399 9.386204 10.497835 42 1 0 4.628042 8.596234 4.973621 43 1 0 4.940594 6.938104 5.545226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165919 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975683 4.261825 0.000000 5 H 2.825018 4.499016 4.603357 0.969295 0.000000 6 N 6.836401 5.786786 5.693206 4.231105 4.847359 7 N 6.527872 5.478464 3.689306 4.036776 4.713910 8 N 5.298062 5.535629 3.761310 2.875821 3.677353 9 N 2.617474 7.714405 4.762193 4.229573 4.280403 10 N 9.376684 14.735668 11.618860 11.768861 11.685164 11 C 7.279675 5.607351 4.941697 4.633214 5.250833 12 C 5.553198 5.716700 5.040496 3.064985 3.802059 13 C 4.255465 5.864177 3.011445 2.363115 3.221996 14 C 3.357174 4.934269 2.864298 1.418873 1.966575 15 C 4.592378 3.633520 2.375455 2.479311 2.558623 16 C 5.113631 2.357129 3.647519 2.808039 2.529424 17 C 6.406799 1.357722 4.105973 4.197908 3.864100 18 C 7.148180 2.382283 3.641692 5.090841 4.874428 19 C 6.799336 3.640507 2.380113 4.919274 4.894656 20 C 5.609703 4.080490 1.386085 3.786864 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702745 22 C 1.789005 6.724428 4.197264 2.885254 3.002596 23 C 1.693143 8.499260 6.629452 4.463791 4.400441 24 C 2.575935 8.630782 6.088297 4.930035 4.905143 25 C 4.009736 9.864240 7.094235 6.393549 6.345114 26 C 4.694475 10.942598 8.452430 7.340079 7.256873 27 C 6.076808 12.125017 9.470378 8.684044 8.593625 28 C 6.789589 12.338734 9.327405 9.180602 9.108780 29 C 6.342899 11.399439 8.119743 8.450156 8.407881 30 C 5.033627 10.137494 6.914331 7.064192 7.037989 31 C 8.216332 13.652380 10.574465 10.608267 10.529174 32 H 8.331132 5.912161 5.524747 5.651460 6.210644 33 H 4.978308 6.097450 5.626022 2.762023 3.488574 34 H 4.818048 2.564444 4.546761 2.461584 2.020836 35 H 8.148606 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126002 2.212612 3.386478 3.660989 37 H 2.424386 9.278188 7.697498 5.238502 5.131225 38 H 4.400575 10.973959 8.837156 7.181335 7.082690 39 H 6.758040 12.978557 10.495350 9.463747 9.356334 40 H 7.178956 11.756782 8.251658 9.081994 9.053311 41 H 4.994536 9.470520 5.976946 6.640192 6.647139 42 H 4.924029 6.253754 2.344102 3.314268 4.084416 43 H 3.871002 6.761368 3.894374 2.543627 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036521 6.969697 6.039283 0.000000 10 N 15.593808 14.408783 13.548979 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050907 15.571959 12 C 1.324622 2.218118 1.351825 6.805719 14.331261 13 C 3.613049 2.450409 1.449848 4.663286 12.115563 14 C 4.388203 3.428139 2.505439 3.796960 11.414481 15 C 4.561784 3.361332 2.990306 4.694825 12.138399 16 C 4.562949 3.910624 3.609001 5.636221 13.006191 17 C 5.291078 4.540698 4.604163 6.681116 13.805664 18 C 5.985309 4.760484 5.092811 6.931996 13.794914 19 C 5.961591 4.299932 4.661137 6.215358 13.011982 20 C 5.277077 3.565469 3.633161 5.096502 12.197276 21 C 5.811632 4.647340 3.791436 2.385338 9.960067 22 C 6.764781 5.869395 4.853328 1.346982 8.930326 23 C 8.469958 7.993727 6.808789 2.311766 7.791391 24 C 8.888401 8.050539 7.003752 1.342098 6.875886 25 C 10.312423 9.361831 8.369835 2.445479 5.400574 26 C 11.298978 10.522976 9.451165 3.727570 4.841859 27 C 12.621197 11.749205 10.722147 4.873189 3.516124 28 C 13.042040 11.943262 11.032012 5.078625 2.596675 29 C 12.204148 10.939326 10.126976 4.232402 3.517411 30 C 10.834433 9.615774 8.774500 2.844784 4.841675 31 C 14.448103 13.297574 12.416805 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008885 16.499112 33 H 2.153290 3.245020 2.137685 6.584371 14.010487 34 H 4.381393 4.267500 3.734241 5.834945 13.226100 35 H 6.813518 5.650950 6.097568 7.868006 14.489092 36 H 6.324735 4.809355 4.208891 2.559733 9.756203 37 H 9.181666 8.887049 7.651034 3.346861 7.723346 38 H 11.137338 10.576571 9.420651 4.084864 5.639528 39 H 13.409575 12.647868 11.573328 5.834691 3.499345 40 H 12.708694 11.289454 10.582568 4.870151 3.500464 41 H 10.255286 8.881110 8.145369 2.486074 5.657667 42 H 4.219368 2.510786 2.057462 4.770721 11.990481 43 H 3.989593 3.243295 2.081174 4.521547 11.794237 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532991 0.000000 14 C 4.367467 3.299429 1.560037 0.000000 15 C 4.252660 3.831751 2.578851 1.570543 0.000000 16 C 4.427778 4.045674 3.617441 2.577503 1.401544 17 C 4.944745 5.058143 4.761392 3.849082 2.402682 18 C 5.338201 5.808265 5.141489 4.381037 2.810545 19 C 5.168345 5.644967 4.469103 3.880452 2.440701 20 C 4.617195 4.717392 3.187860 2.598381 1.398775 21 C 5.722903 4.671412 2.498615 1.486180 2.456445 22 C 6.866507 5.527993 3.556625 2.580254 3.657413 23 C 8.844990 7.170698 5.617442 4.755843 5.902812 24 C 9.055805 7.608136 5.668104 4.814766 5.817823 25 C 10.422044 9.034774 6.990112 6.187767 7.097686 26 C 11.523276 9.995826 8.109401 7.324504 8.308974 27 C 12.793263 11.321632 9.348279 8.587793 9.509380 28 C 13.070292 11.772615 9.613327 8.875305 9.666271 29 C 12.116545 10.975253 8.695416 7.968995 8.652602 30 C 10.771714 9.604683 7.352033 6.592749 7.318794 31 C 14.446566 13.182606 10.988635 10.272869 11.023346 32 H 1.081508 3.141382 4.475557 5.326656 5.009542 33 H 3.157259 1.079707 2.862581 3.405637 4.219985 34 H 4.570119 3.821552 3.856479 2.805632 2.181841 35 H 6.120832 6.762390 6.214394 5.466655 3.896303 36 H 6.010189 5.285842 2.907870 2.197385 2.686632 37 H 9.665304 7.883412 6.528154 5.703416 6.867673 38 H 11.488387 9.824652 8.151458 7.370114 8.444880 39 H 13.652877 12.098636 10.225513 9.473120 10.438829 40 H 12.513027 11.520717 9.149874 8.462362 9.023511 41 H 10.080526 9.075704 6.725157 5.985624 6.586617 42 H 3.759871 3.343555 1.087040 2.184044 2.840327 43 H 4.118144 2.776163 1.092080 2.162604 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388887 0.000000 20 C 2.397397 2.722805 2.373823 1.371359 0.000000 21 C 3.578373 4.712439 5.019787 4.309426 3.026426 22 C 4.545236 5.719454 6.145569 5.540611 4.330455 23 C 6.513261 7.714138 8.317364 7.868236 6.716729 24 C 6.617472 7.709681 8.083857 7.467473 6.358522 25 C 7.928344 8.932925 9.188783 8.509544 7.477651 26 C 9.051446 10.093352 10.442857 9.832670 8.791060 27 C 10.281849 11.261900 11.521833 10.866372 9.880785 28 C 10.524710 11.403664 11.494223 10.744196 9.840821 29 C 9.582109 10.396198 10.372461 9.551696 8.691509 30 C 8.252844 9.123032 9.166277 8.365201 7.437136 31 C 11.887938 12.719685 12.749774 11.979143 11.127963 32 H 5.087944 5.352020 5.601660 5.501218 5.182985 33 H 4.368621 5.523558 6.420610 6.307726 5.294342 34 H 1.082588 2.133852 3.406001 3.893248 3.399545 35 H 3.404631 2.140930 1.089632 2.180701 3.381503 36 H 3.964047 4.877331 4.875802 3.930042 2.713184 37 H 7.376597 8.585193 9.265931 8.885210 7.746781 38 H 9.092091 10.202032 10.688258 10.167458 9.083118 39 H 11.160514 12.165333 12.485840 11.872900 10.875448 40 H 9.997626 10.714428 10.551614 9.666166 8.897716 41 H 7.590790 8.391770 8.321554 7.447686 6.560386 42 H 4.076779 5.031592 5.114499 4.194523 2.943244 43 H 4.483461 5.720072 6.182653 5.515901 4.198038 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539861 2.235991 1.409190 0.000000 25 C 4.822120 3.621675 2.562730 1.475531 0.000000 26 C 6.043182 4.749167 3.027435 2.514716 1.405282 27 C 7.245269 6.010138 4.415549 3.787196 2.428110 28 C 7.443220 6.358457 5.234110 4.279245 2.803899 29 C 6.496118 5.572670 4.986602 3.768680 2.428348 30 C 5.126784 4.185648 3.809971 2.487750 1.406084 31 C 8.826309 7.775559 6.641349 5.712020 4.236695 32 H 6.656981 7.853612 9.889911 10.056915 11.404444 33 H 4.674014 5.282142 6.609721 7.220843 8.667105 34 H 3.901332 4.644501 6.318244 6.650433 8.024683 35 H 6.059032 7.147299 9.271891 9.006719 10.053338 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241059 2.946156 38 H 6.225622 4.863340 2.719384 2.752438 2.170140 39 H 8.178787 6.897148 5.066415 4.661754 3.410588 40 H 6.976664 6.213537 5.931900 4.635908 3.411491 41 H 4.500371 3.799958 4.087674 2.679764 2.153255 42 H 2.703464 3.884278 6.092714 5.901033 7.097300 43 H 2.757718 3.450106 5.174747 5.348125 6.663714 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434303 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726372 2.457301 1.432796 2.458799 3.726251 32 H 12.536557 13.790841 14.020672 13.024027 11.692857 33 H 9.514187 10.867733 11.434436 10.747336 9.378154 34 H 9.033194 10.318161 10.700697 9.871155 8.522473 35 H 11.304360 12.339627 12.260123 11.121214 9.967535 36 H 6.271159 7.347235 7.339351 6.243757 4.940549 37 H 2.888626 4.224995 5.278701 5.317531 4.327481 38 H 1.083841 2.130921 3.390912 3.881550 3.413563 39 H 2.149185 1.083939 2.161503 3.416393 3.881060 40 H 3.881958 3.416137 2.162026 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083200 42 H 8.303194 9.456038 9.569472 8.548523 7.259058 43 H 7.674950 8.927181 9.288913 8.478273 7.151413 31 32 33 34 35 31 C 0.000000 32 H 15.383462 0.000000 33 H 12.854824 4.172122 0.000000 34 H 12.090490 5.300902 3.923034 0.000000 35 H 13.473888 6.237896 7.399376 4.269381 0.000000 36 H 8.660146 6.851447 5.457013 4.524117 5.862888 37 H 6.613216 10.725190 7.217129 7.074352 10.206506 38 H 4.586292 12.530301 9.239986 8.945699 11.577044 39 H 2.679969 14.669054 11.578933 11.128800 13.305351 40 H 2.681365 13.371440 11.379402 10.386550 11.243346 41 H 4.602077 10.956625 8.960828 7.974148 9.108328 42 H 10.895397 4.603956 3.842260 4.549807 6.150009 43 H 10.665915 5.145463 2.773923 4.544950 7.263673 36 37 38 39 40 36 H 0.000000 37 H 5.548932 0.000000 38 H 6.625685 2.214926 0.000000 39 H 8.347165 4.664192 2.451738 0.000000 40 H 6.567030 6.342599 4.965633 4.311600 0.000000 41 H 4.134668 4.814871 4.308563 4.964228 2.477322 42 H 2.688724 7.065812 8.475863 10.387033 8.886748 43 H 3.309914 6.004410 7.638379 9.747300 9.010880 41 42 43 41 H 0.000000 42 H 6.525068 0.000000 43 H 6.645947 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099803 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7351205896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-63275.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3228 998. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0077 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 0.30878794D-01 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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) 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 2.25D+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= 4.29D+02 4.93D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.58D+00 2.14D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.39D-02 1.63D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.03D-05 9.62D-04. 124 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 8.59D-08 2.45D-05. 45 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 9.12D-11 6.40D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 9.06D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 817 with 132 vectors. Isotropic polarizability for W= 0.000000 649.71 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 -- -88.95727 -24.70484 -24.70048 -19.19134 -14.43066 Alpha occ. eigenvalues -- -14.37327 -14.36523 -14.34928 -14.33321 -10.30101 Alpha occ. eigenvalues -- -10.28937 -10.27206 -10.27085 -10.26766 -10.26359 Alpha occ. eigenvalues -- -10.25892 -10.25542 -10.25280 -10.24731 -10.24522 Alpha occ. eigenvalues -- -10.23949 -10.23438 -10.22454 -10.22358 -10.22282 Alpha occ. eigenvalues -- -10.21954 -10.21503 -10.20273 -10.19472 -10.16780 Alpha occ. eigenvalues -- -8.01719 -5.98073 -5.97708 -5.97518 -1.21422 Alpha occ. eigenvalues -- -1.20310 -1.08454 -1.06918 -1.00126 -0.92020 Alpha occ. eigenvalues -- -0.91222 -0.88779 -0.86770 -0.85115 -0.84032 Alpha occ. eigenvalues -- -0.83718 -0.80757 -0.77550 -0.77440 -0.74778 Alpha occ. eigenvalues -- -0.73755 -0.72142 -0.67316 -0.66319 -0.63602 Alpha occ. eigenvalues -- -0.63357 -0.61741 -0.60791 -0.60479 -0.59558 Alpha occ. eigenvalues -- -0.58122 -0.56947 -0.55001 -0.54725 -0.53220 Alpha occ. eigenvalues -- -0.52319 -0.51502 -0.50469 -0.49582 -0.49297 Alpha occ. eigenvalues -- -0.48025 -0.47151 -0.46278 -0.46103 -0.45511 Alpha occ. eigenvalues -- -0.45297 -0.44593 -0.44249 -0.43615 -0.43369 Alpha occ. eigenvalues -- -0.42802 -0.42416 -0.41944 -0.41517 -0.41120 Alpha occ. eigenvalues -- -0.40860 -0.39096 -0.38552 -0.37603 -0.37414 Alpha occ. eigenvalues -- -0.37364 -0.36560 -0.35935 -0.34633 -0.34334 Alpha occ. eigenvalues -- -0.33694 -0.32550 -0.32364 -0.31581 -0.31073 Alpha occ. eigenvalues -- -0.29589 -0.28693 -0.27945 -0.27282 -0.26004 Alpha occ. eigenvalues -- -0.25463 -0.23391 -0.18815 Alpha virt. eigenvalues -- -0.15727 -0.07742 -0.02865 -0.01954 -0.00387 Alpha virt. eigenvalues -- -0.00063 0.00222 0.01134 0.02337 0.02954 Alpha virt. eigenvalues -- 0.04511 0.05792 0.07830 0.09348 0.09574 Alpha virt. eigenvalues -- 0.10164 0.11260 0.12111 0.12974 0.13194 Alpha virt. eigenvalues -- 0.14140 0.14544 0.14774 0.15741 0.16119 Alpha virt. eigenvalues -- 0.16719 0.16751 0.16864 0.17785 0.18181 Alpha virt. eigenvalues -- 0.19268 0.19697 0.19930 0.20901 0.21438 Alpha virt. eigenvalues -- 0.22464 0.23154 0.24041 0.24715 0.25653 Alpha virt. eigenvalues -- 0.26519 0.28032 0.28727 0.29364 0.29855 Alpha virt. eigenvalues -- 0.31457 0.31824 0.33508 0.33783 0.34398 Alpha virt. eigenvalues -- 0.35480 0.36418 0.37710 0.38951 0.39206 Alpha virt. eigenvalues -- 0.40262 0.41754 0.43380 0.44100 0.46062 Alpha virt. eigenvalues -- 0.46662 0.47455 0.48061 0.48446 0.49025 Alpha virt. eigenvalues -- 0.49436 0.50419 0.51070 0.52324 0.52619 Alpha virt. eigenvalues -- 0.52972 0.53192 0.53606 0.53853 0.54388 Alpha virt. eigenvalues -- 0.54891 0.55123 0.55961 0.56656 0.56776 Alpha virt. eigenvalues -- 0.57328 0.57760 0.58301 0.58535 0.58978 Alpha virt. eigenvalues -- 0.59231 0.60155 0.60429 0.60970 0.61127 Alpha virt. eigenvalues -- 0.62743 0.62858 0.63642 0.64190 0.64557 Alpha virt. eigenvalues -- 0.64918 0.65106 0.65427 0.65804 0.66551 Alpha virt. eigenvalues -- 0.68595 0.69019 0.69180 0.70109 0.70862 Alpha virt. eigenvalues -- 0.71065 0.71684 0.72680 0.73660 0.74720 Alpha virt. eigenvalues -- 0.74807 0.75917 0.76198 0.76446 0.77137 Alpha virt. eigenvalues -- 0.77822 0.78048 0.78370 0.78873 0.79217 Alpha virt. eigenvalues -- 0.80633 0.81018 0.81808 0.81995 0.82225 Alpha virt. eigenvalues -- 0.82554 0.83330 0.84505 0.84725 0.85262 Alpha virt. eigenvalues -- 0.85620 0.86462 0.86562 0.87368 0.87667 Alpha virt. eigenvalues -- 0.88597 0.88916 0.89239 0.90246 0.91211 Alpha virt. eigenvalues -- 0.91539 0.92673 0.93294 0.93724 0.95063 Alpha virt. eigenvalues -- 0.96041 0.96726 0.97671 0.98231 0.99615 Alpha virt. eigenvalues -- 1.00306 1.01503 1.02866 1.04366 1.05132 Alpha virt. eigenvalues -- 1.06744 1.08324 1.10114 1.10471 1.11640 Alpha virt. eigenvalues -- 1.12173 1.13923 1.15014 1.15318 1.17332 Alpha virt. eigenvalues -- 1.18303 1.19284 1.21252 1.21463 1.21837 Alpha virt. eigenvalues -- 1.22654 1.23802 1.24459 1.24535 1.26536 Alpha virt. eigenvalues -- 1.26916 1.28724 1.29498 1.30058 1.30710 Alpha virt. eigenvalues -- 1.31057 1.31880 1.34113 1.34621 1.34900 Alpha virt. eigenvalues -- 1.35958 1.36418 1.36894 1.37229 1.37424 Alpha virt. eigenvalues -- 1.39025 1.39380 1.40161 1.41202 1.41735 Alpha virt. eigenvalues -- 1.43014 1.43391 1.44734 1.45476 1.46367 Alpha virt. eigenvalues -- 1.46578 1.47741 1.48426 1.48887 1.49987 Alpha virt. eigenvalues -- 1.50345 1.51752 1.52065 1.53670 1.53965 Alpha virt. eigenvalues -- 1.56339 1.57652 1.60733 1.62057 1.63509 Alpha virt. eigenvalues -- 1.65041 1.65752 1.67623 1.69419 1.70881 Alpha virt. eigenvalues -- 1.72010 1.73596 1.74228 1.75696 1.76026 Alpha virt. eigenvalues -- 1.76756 1.77505 1.78434 1.79064 1.79826 Alpha virt. eigenvalues -- 1.80571 1.81021 1.82111 1.82571 1.83611 Alpha virt. eigenvalues -- 1.84326 1.85610 1.86620 1.87112 1.87721 Alpha virt. eigenvalues -- 1.88236 1.90356 1.90527 1.91150 1.91396 Alpha virt. eigenvalues -- 1.91852 1.92724 1.93376 1.94113 1.94704 Alpha virt. eigenvalues -- 1.95501 1.95663 1.96100 1.96969 1.98330 Alpha virt. eigenvalues -- 1.99143 2.00373 2.01547 2.01552 2.02355 Alpha virt. eigenvalues -- 2.03701 2.04381 2.05416 2.05448 2.05871 Alpha virt. eigenvalues -- 2.07438 2.08317 2.08767 2.09657 2.10366 Alpha virt. eigenvalues -- 2.11062 2.12068 2.13310 2.14634 2.15810 Alpha virt. eigenvalues -- 2.17889 2.18956 2.20691 2.21546 2.23268 Alpha virt. eigenvalues -- 2.23527 2.24963 2.25631 2.26763 2.26927 Alpha virt. eigenvalues -- 2.27463 2.28587 2.29299 2.29881 2.30165 Alpha virt. eigenvalues -- 2.30823 2.31557 2.33325 2.34236 2.35716 Alpha virt. eigenvalues -- 2.36513 2.37606 2.38527 2.39061 2.39416 Alpha virt. eigenvalues -- 2.41017 2.42219 2.42453 2.43312 2.44069 Alpha virt. eigenvalues -- 2.46153 2.46454 2.46937 2.48097 2.48360 Alpha virt. eigenvalues -- 2.48486 2.49820 2.51004 2.51336 2.52115 Alpha virt. eigenvalues -- 2.53687 2.54687 2.56337 2.57989 2.58542 Alpha virt. eigenvalues -- 2.58633 2.59296 2.60510 2.61407 2.62085 Alpha virt. eigenvalues -- 2.62611 2.63193 2.63363 2.64829 2.65306 Alpha virt. eigenvalues -- 2.66257 2.67072 2.68652 2.68851 2.69921 Alpha virt. eigenvalues -- 2.70935 2.73332 2.74758 2.75883 2.76593 Alpha virt. eigenvalues -- 2.79200 2.80186 2.80892 2.82029 2.82271 Alpha virt. eigenvalues -- 2.83667 2.85889 2.87462 2.89328 2.92415 Alpha virt. eigenvalues -- 2.93845 2.95039 2.96382 2.97024 3.02569 Alpha virt. eigenvalues -- 3.04084 3.05056 3.05521 3.07412 3.10922 Alpha virt. eigenvalues -- 3.13076 3.15158 3.16693 3.18034 3.19849 Alpha virt. eigenvalues -- 3.24184 3.24814 3.29044 3.31402 3.34643 Alpha virt. eigenvalues -- 3.37498 3.39908 3.40546 3.42613 3.43139 Alpha virt. eigenvalues -- 3.46767 3.49496 3.50259 3.55243 3.66081 Alpha virt. eigenvalues -- 3.76878 3.81666 3.92276 4.01228 4.01984 Alpha virt. eigenvalues -- 4.03438 4.05892 4.09631 4.10533 4.12765 Alpha virt. eigenvalues -- 4.13228 4.15156 4.16501 4.19862 4.20349 Alpha virt. eigenvalues -- 4.26540 4.29553 4.31884 4.35997 4.39660 Alpha virt. eigenvalues -- 4.40633 4.41054 4.44804 4.51237 4.60422 Alpha virt. eigenvalues -- 4.62259 4.68464 4.75727 4.88287 5.14396 Alpha virt. eigenvalues -- 5.41796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.236426 -0.000000 -0.000003 0.025169 -0.000262 0.000000 2 F -0.000000 9.115605 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.158067 0.000010 0.000001 0.000000 4 O 0.025169 0.000000 0.000010 8.202497 0.284580 -0.000043 5 H -0.000262 0.000000 0.000001 0.284580 0.390045 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.761269 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066411 8 N -0.000027 -0.000000 -0.000295 -0.002592 -0.000136 -0.074092 9 N -0.076468 -0.000000 -0.000007 0.000193 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448443 12 C -0.000002 -0.000000 -0.000008 0.004303 -0.000314 0.502525 13 C -0.000126 0.000000 -0.004071 -0.062089 0.007973 0.005691 14 C -0.002762 -0.000018 -0.002182 0.192799 -0.024607 -0.000029 15 C 0.000819 0.004282 -0.059866 -0.034282 -0.005235 -0.000077 16 C -0.000061 -0.042287 0.001917 -0.003045 0.004128 -0.000168 17 C -0.000009 0.274146 0.000185 0.000834 -0.000056 -0.000007 18 C 0.000001 -0.043601 0.001654 -0.000003 -0.000027 0.000000 19 C -0.000002 0.004031 -0.037897 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000003 0.234778 0.002378 0.000356 0.000008 21 C -0.068488 0.000000 -0.003457 -0.051306 -0.003197 -0.000000 22 C 0.259331 0.000000 0.000838 -0.008932 0.001090 0.000000 23 C 0.308408 0.000000 0.000000 0.000560 -0.000141 0.000000 24 C -0.060969 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002915 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000145 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 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 0.000126 -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 -0.042193 33 H 0.000042 -0.000000 0.000000 0.004678 -0.000169 -0.031646 34 H -0.000073 -0.001116 -0.000017 0.007933 0.001308 -0.000001 35 H -0.000000 0.000051 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004748 -0.000000 0.020552 0.002855 -0.000029 -0.000000 37 H -0.028076 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000023 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 0.000098 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.014601 0.002976 -0.000208 -0.000185 43 H 0.001152 -0.000000 0.000152 -0.001439 -0.000270 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076468 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000081 -0.000295 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000077 -0.002592 0.000193 0.000000 0.000008 0.004303 5 H 0.000002 -0.000136 0.000002 0.000000 0.000000 -0.000314 6 N -0.066411 -0.074092 -0.000000 0.000000 0.448443 0.502525 7 N 6.798975 0.281721 -0.000000 0.000000 0.464755 -0.099459 8 N 0.281721 6.681617 0.000000 0.000000 -0.108428 0.384000 9 N -0.000000 0.000000 6.945334 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.730963 0.000000 0.000000 11 C 0.464755 -0.108428 0.000000 0.000000 4.685047 -0.113456 12 C -0.099459 0.384000 -0.000000 0.000000 -0.113456 4.675310 13 C -0.048112 0.247351 -0.000028 0.000000 0.008197 -0.041347 14 C -0.001243 -0.042588 0.002723 -0.000000 -0.000047 -0.001289 15 C 0.001034 -0.004192 -0.000071 -0.000000 0.000319 0.000228 16 C -0.000544 0.003607 -0.000000 0.000000 0.000136 0.001553 17 C 0.000014 -0.000107 -0.000000 0.000000 0.000055 0.000019 18 C -0.000031 0.000027 0.000000 0.000000 -0.000003 0.000001 19 C -0.000035 -0.000183 -0.000001 0.000000 -0.000007 -0.000009 20 C 0.003302 -0.001963 -0.000018 0.000000 0.000073 -0.000035 21 C -0.000084 0.004336 -0.042048 0.000000 0.000001 0.000259 22 C -0.000001 0.000013 0.364332 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.107486 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.447273 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060115 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005347 -0.000098 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000118 -0.000109 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000004 -0.101777 0.000000 0.000000 29 C -0.000000 0.000000 0.000626 -0.000082 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011900 -0.000097 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.896762 0.000000 0.000000 32 H -0.048556 0.005489 -0.000000 0.000000 0.398340 0.005865 33 H 0.003691 -0.041940 -0.000000 0.000000 0.005069 0.386536 34 H -0.000031 0.000112 0.000000 0.000000 -0.000002 0.000515 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000026 0.000203 -0.000000 -0.000000 -0.000005 37 H 0.000000 0.000000 0.004229 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000003 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000556 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000547 -0.000000 0.000000 41 H -0.000000 0.000000 0.016509 -0.000000 0.000000 -0.000000 42 H 0.004532 -0.027493 0.000004 0.000000 -0.000021 0.004147 43 H 0.002607 -0.035467 -0.000031 0.000000 -0.000221 -0.001112 13 14 15 16 17 18 1 S -0.000126 -0.002762 0.000819 -0.000061 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004282 -0.042287 0.274146 -0.043601 3 F -0.004071 -0.002182 -0.059866 0.001917 0.000185 0.001654 4 O -0.062089 0.192799 -0.034282 -0.003045 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0.479429 4.982585 31 C 0.001148 0.005149 -0.041054 0.219492 -0.041513 0.004768 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 -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.005863 0.002534 0.000100 0.000000 0.000002 -0.000208 38 H -0.035505 0.367837 -0.032345 0.003611 0.000551 0.004840 39 H 0.002959 -0.029420 0.374763 -0.040711 0.004230 0.000615 40 H 0.003150 0.000540 0.004326 -0.041566 0.375414 -0.029810 41 H -0.040630 0.004896 0.000485 0.003814 -0.036014 0.372593 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 0.000042 -0.000073 -0.000000 0.004748 2 F 0.000000 -0.000000 -0.000000 -0.001116 0.000051 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000013 0.020552 4 O 0.000000 0.000000 0.004678 0.007933 -0.000000 0.002855 5 H 0.000000 0.000000 -0.000169 0.001308 -0.000000 -0.000029 6 N 0.000000 -0.042193 -0.031646 -0.000001 0.000000 -0.000000 7 N 0.000000 -0.048556 0.003691 -0.000031 -0.000000 -0.000006 8 N 0.000000 0.005489 -0.041940 0.000112 -0.000000 0.000026 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000203 10 N 0.896762 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398340 0.005069 -0.000002 0.000000 -0.000000 12 C 0.000000 0.005865 0.386536 0.000515 -0.000000 -0.000005 13 C 0.000000 -0.000143 0.001456 -0.000607 0.000000 -0.001142 14 C 0.000000 0.000002 -0.000200 -0.010668 0.000012 -0.026227 15 C -0.000000 0.000003 0.000108 -0.046274 0.000633 -0.009324 16 C 0.000000 0.000003 0.000042 0.352377 0.005995 -0.000213 17 C 0.000000 0.000001 -0.000000 -0.020169 -0.044786 0.000008 18 C -0.000000 0.000000 0.000000 0.006787 0.356048 -0.000014 19 C -0.000000 0.000000 0.000000 -0.000217 -0.034028 0.000133 20 C 0.000000 0.000000 -0.000005 0.004112 0.003106 0.000257 21 C -0.000000 -0.000000 0.000034 0.000529 0.000002 0.340754 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027055 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000042 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000456 25 C 0.001148 0.000000 0.000000 -0.000000 0.000000 -0.000009 26 C 0.005149 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041054 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.219492 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041513 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004768 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.706586 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.548596 -0.000137 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000137 0.512010 0.000048 0.000000 -0.000001 34 H -0.000000 0.000000 0.000048 0.587224 -0.000164 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000164 0.609608 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.513513 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000219 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006355 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006493 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000082 42 H 0.000000 -0.000019 -0.000094 -0.000000 -0.000000 0.000590 43 H -0.000000 0.000006 0.001301 -0.000008 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.028076 0.000023 -0.000000 -0.000000 0.000098 -0.000023 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 0.014601 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002976 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000208 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004532 8 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027493 9 N 0.004229 -0.000003 0.000001 -0.000003 0.016509 0.000004 10 N 0.000000 -0.000001 0.000556 0.000547 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000021 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004147 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363332 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027471 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007212 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000029 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 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 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001586 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000040 -0.000821 22 C 0.002309 -0.000002 -0.000000 0.000000 -0.000300 0.000085 23 C 0.356206 0.004841 0.000006 0.000001 0.000546 0.000000 24 C -0.005978 -0.012040 -0.000182 -0.000175 -0.012764 -0.000000 25 C -0.005863 -0.035505 0.002959 0.003150 -0.040630 -0.000000 26 C 0.002534 0.367837 -0.029420 0.000540 0.004896 0.000000 27 C 0.000100 -0.032345 0.374763 0.004326 0.000485 -0.000000 28 C 0.000000 0.003611 -0.040711 -0.041566 0.003814 0.000000 29 C 0.000002 0.000551 0.004230 0.375414 -0.036014 0.000000 30 C -0.000208 0.004840 0.000615 -0.029810 0.372593 0.000000 31 C 0.000000 -0.000219 -0.006355 -0.006493 -0.000199 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 -0.000094 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 0.000001 0.000000 0.000000 -0.000000 0.000082 0.000590 37 H 0.470995 0.002281 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002281 0.571779 -0.004964 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004964 0.558498 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560258 -0.004932 0.000000 41 H -0.000009 -0.000137 0.000015 -0.004932 0.560397 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527552 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020323 43 1 S 0.001152 2 F -0.000000 3 F 0.000152 4 O -0.001439 5 H -0.000270 6 N 0.000114 7 N 0.002607 8 N -0.035467 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001112 13 C 0.378472 14 C -0.037278 15 C 0.005468 16 C -0.000004 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000032 21 C -0.002661 22 C 0.001287 23 C -0.000004 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 0.000006 33 H 0.001301 34 H -0.000008 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020323 43 H 0.540989 Mulliken charges: 1 1 S 0.397993 2 F -0.311091 3 F -0.324862 4 O -0.568062 5 H 0.345157 6 N -0.503199 7 N -0.296116 8 N -0.268796 9 N -0.488476 10 N -0.526678 11 C 0.211737 12 C 0.291777 13 C -0.026114 14 C 0.183848 15 C 0.029948 16 C -0.207247 17 C 0.343224 18 C -0.193804 19 C -0.212903 20 C 0.274900 21 C -0.055100 22 C 0.088033 23 C -0.292233 24 C 0.291077 25 C 0.097543 26 C -0.128207 27 C -0.089289 28 C 0.098989 29 C -0.083483 30 C -0.111248 31 C 0.261929 32 H 0.132743 33 H 0.159177 34 H 0.118435 35 H 0.103537 36 H 0.179767 37 H 0.201570 38 H 0.129438 39 H 0.140130 40 H 0.138868 41 H 0.135590 42 H 0.164329 43 H 0.167168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.397993 2 F -0.311091 3 F -0.324862 4 O -0.222905 6 N -0.503199 7 N -0.296116 8 N -0.268796 9 N -0.488476 10 N -0.526678 11 C 0.344480 12 C 0.450954 13 C 0.305383 14 C 0.183848 15 C 0.029948 16 C -0.088813 17 C 0.343224 18 C -0.090267 19 C -0.212903 20 C 0.274900 21 C 0.124667 22 C 0.088033 23 C -0.090662 24 C 0.291077 25 C 0.097543 26 C 0.001231 27 C 0.050841 28 C 0.098989 29 C 0.055385 30 C 0.024343 31 C 0.261929 APT charges: 1 1 S 0.512030 2 F -0.824506 3 F -0.356649 4 O -0.553442 5 H 0.248405 6 N -0.651119 7 N -0.311711 8 N -0.412784 9 N 0.105059 10 N -0.624951 11 C 0.301072 12 C 0.451220 13 C 0.622846 14 C 0.003969 15 C 0.424950 16 C -0.266008 17 C 0.776344 18 C 0.726006 19 C -1.018876 20 C 0.075433 21 C 0.709770 22 C -0.155219 23 C -0.683011 24 C -0.171881 25 C 0.178061 26 C -0.164524 27 C 0.071133 28 C -0.098507 29 C -0.000183 30 C -0.209646 31 C 0.520042 32 H 0.067447 33 H 0.118241 34 H 0.109553 35 H -0.103204 36 H 0.078508 37 H 0.175558 38 H 0.085654 39 H 0.048565 40 H 0.053615 41 H 0.103070 42 H 0.058398 43 H -0.018732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.512030 2 F -0.824506 3 F -0.356649 4 O -0.305037 6 N -0.651119 7 N -0.311711 8 N -0.412784 9 N 0.105059 10 N -0.624951 11 C 0.368520 12 C 0.569462 13 C 0.662513 14 C 0.003969 15 C 0.424950 16 C -0.156455 17 C 0.776344 18 C 0.622802 19 C -1.018876 20 C 0.075433 21 C 0.788278 22 C -0.155219 23 C -0.507452 24 C -0.171881 25 C 0.178061 26 C -0.078870 27 C 0.119698 28 C -0.098507 29 C 0.053432 30 C -0.106576 31 C 0.520042 Electronic spatial extent (au): = 102073.1318 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4121 Y= -10.7522 Z= 8.5717 Tot= 13.7569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6532 YY= -339.6936 ZZ= -156.4791 XY= -9.9147 XZ= 42.0843 YZ= -26.6341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.9554 YY= -113.0849 ZZ= 70.1295 XY= -9.9147 XZ= 42.0843 YZ= -26.6341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.1097 YYY= -5968.8541 ZZZ= -4932.9299 XYY= -562.2783 XXY= -1404.9602 XXZ= -1142.6414 XZZ= 109.2210 YZZ= -2165.3229 YYZ= -2020.2975 XYZ= 212.7408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7915.6060 YYYY= -84813.9360 ZZZZ= -108989.0479 XXXY= -8384.0469 XXXZ= -5441.6120 YYYX= -10685.3129 YYYZ= -38278.2228 ZZZX= -570.0760 ZZZY= -50427.4127 XXYY= -12489.8031 XXZZ= -12318.8029 YYZZ= -34941.4224 XXYZ= -8962.1667 YYXZ= -920.9215 ZZXY= 257.0843 N-N= 2.787735120590D+03 E-N=-9.681071008915D+03 KE= 1.741312664451D+03 Exact polarizability: 226.991 -66.876 538.313 20.813-305.2511183.832 Approx polarizability: 325.952-249.6651416.137 278.622********2489.693 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.0099 -2.3090 0.0013 0.0014 0.0019 5.0653 Low frequencies --- 12.0991 16.6596 28.8218 Diagonal vibrational polarizability: 381.4532283 226.5860052 385.1968502 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 -- 10.9225 16.4619 28.7785 Red. masses -- 4.7127 6.5332 7.8463 Frc consts -- 0.0003 0.0010 0.0038 IR Inten -- 0.8097 0.6108 3.3360 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.01 -0.01 -0.06 0.00 -0.01 -0.13 -0.08 0.01 2 9 0.07 0.01 -0.10 0.12 -0.07 -0.16 -0.01 -0.04 0.05 3 9 -0.03 0.01 0.00 -0.13 0.02 0.01 0.07 -0.09 0.02 4 8 -0.06 0.01 -0.00 -0.04 0.01 0.00 0.04 -0.09 0.00 5 1 -0.06 0.02 -0.02 -0.04 -0.00 -0.02 0.04 -0.08 -0.03 6 7 0.03 -0.03 0.06 0.08 0.04 0.09 -0.04 0.25 -0.16 7 7 0.02 -0.02 0.04 0.02 0.04 0.07 0.11 0.17 0.11 8 7 -0.01 -0.01 0.04 -0.01 0.04 0.07 0.02 0.06 -0.02 9 7 -0.05 0.01 -0.00 -0.08 -0.00 -0.00 -0.02 -0.06 -0.01 10 7 0.10 -0.03 0.05 0.20 -0.00 0.07 0.13 0.14 -0.02 11 6 0.05 -0.03 0.06 0.07 0.04 0.09 0.07 0.28 0.01 12 6 -0.00 -0.02 0.06 0.03 0.04 0.07 -0.07 0.11 -0.18 13 6 -0.04 -0.00 0.03 -0.06 0.03 0.05 0.04 -0.08 0.02 14 6 -0.05 0.01 -0.00 -0.07 0.01 0.00 0.04 -0.09 0.01 15 6 -0.02 0.01 -0.03 -0.04 -0.01 -0.04 0.04 -0.07 0.03 16 6 0.01 0.01 -0.05 0.03 -0.03 -0.08 0.02 -0.06 0.03 17 6 0.04 0.01 -0.08 0.06 -0.05 -0.12 0.01 -0.05 0.05 18 6 0.05 0.01 -0.08 0.03 -0.05 -0.12 0.02 -0.05 0.06 19 6 0.02 0.01 -0.05 -0.04 -0.03 -0.08 0.04 -0.06 0.05 20 6 -0.01 0.01 -0.03 -0.07 -0.01 -0.04 0.05 -0.07 0.03 21 6 -0.07 0.01 -0.01 -0.11 0.01 -0.01 0.03 -0.09 0.01 22 6 -0.06 0.01 -0.01 -0.09 0.00 -0.01 -0.03 -0.08 0.00 23 6 -0.04 0.01 -0.00 -0.04 -0.00 -0.00 -0.16 -0.05 -0.00 24 6 -0.03 0.01 0.00 -0.05 -0.01 0.00 -0.08 -0.04 -0.01 25 6 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.06 -0.01 -0.01 26 6 0.23 0.01 0.06 -0.17 -0.02 -0.03 -0.01 0.02 0.02 27 6 0.25 0.00 0.07 -0.12 -0.02 -0.01 0.03 0.06 0.02 28 6 0.05 -0.02 0.03 0.09 -0.01 0.04 0.03 0.06 -0.02 29 6 -0.18 -0.02 -0.02 0.23 0.01 0.08 -0.03 0.03 -0.05 30 6 -0.20 -0.02 -0.03 0.18 0.01 0.06 -0.07 -0.00 -0.05 31 6 0.08 -0.02 0.04 0.15 -0.00 0.06 0.08 0.11 -0.02 32 1 0.07 -0.03 0.06 0.11 0.04 0.09 0.12 0.39 0.08 33 1 -0.02 -0.01 0.06 0.01 0.04 0.07 -0.15 0.05 -0.30 34 1 0.01 0.01 -0.05 0.05 -0.03 -0.08 0.01 -0.06 0.02 35 1 0.08 0.01 -0.11 0.06 -0.06 -0.17 0.01 -0.04 0.07 36 1 -0.07 0.01 -0.01 -0.13 0.01 -0.01 0.07 -0.09 0.02 37 1 -0.05 0.01 -0.00 -0.00 -0.01 -0.00 -0.23 -0.04 -0.00 38 1 0.40 0.03 0.09 -0.34 -0.04 -0.07 0.00 0.02 0.05 39 1 0.43 0.01 0.10 -0.24 -0.03 -0.04 0.07 0.08 0.05 40 1 -0.34 -0.04 -0.05 0.39 0.02 0.12 -0.04 0.04 -0.08 41 1 -0.38 -0.02 -0.06 0.29 0.02 0.09 -0.11 -0.03 -0.08 42 1 -0.04 -0.00 0.03 -0.08 0.04 0.06 0.05 -0.10 0.11 43 1 -0.06 -0.00 0.05 -0.08 0.05 0.07 0.03 -0.15 -0.04 4 5 6 A A A Frequencies -- 32.4181 43.3968 44.3697 Red. masses -- 8.6314 6.9227 9.3692 Frc consts -- 0.0053 0.0077 0.0109 IR Inten -- 0.9873 1.7070 2.9252 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.01 -0.08 0.08 0.03 0.01 0.12 -0.12 0.03 2 9 -0.19 -0.01 0.18 -0.21 0.01 0.09 -0.04 0.18 -0.08 3 9 0.03 0.02 -0.06 0.09 -0.03 -0.16 -0.10 -0.03 0.15 4 8 0.08 0.02 -0.03 -0.09 -0.00 -0.00 -0.09 -0.05 -0.09 5 1 0.09 0.00 -0.08 -0.10 0.00 0.04 -0.09 -0.04 -0.03 6 7 0.30 -0.07 0.13 0.03 0.03 0.02 0.17 0.01 0.07 7 7 0.02 -0.04 -0.04 0.26 0.02 0.13 0.01 -0.01 0.05 8 7 0.10 0.01 0.03 -0.01 -0.02 0.04 -0.01 -0.02 0.04 9 7 -0.03 0.01 -0.05 -0.05 0.03 -0.01 -0.05 -0.13 -0.03 10 7 0.17 -0.01 0.01 -0.06 -0.08 0.02 -0.03 0.25 -0.15 11 6 0.14 -0.09 0.03 0.27 0.05 0.12 0.12 0.01 0.07 12 6 0.27 -0.01 0.13 -0.14 -0.01 -0.03 0.08 -0.01 0.05 13 6 0.05 0.07 -0.00 -0.06 -0.05 0.03 -0.08 -0.04 0.02 14 6 0.05 0.02 -0.03 -0.07 -0.00 -0.02 -0.09 -0.05 -0.03 15 6 0.01 0.01 -0.00 -0.04 -0.01 -0.05 -0.07 0.01 -0.01 16 6 -0.05 0.00 0.05 -0.12 -0.00 0.02 -0.05 0.06 -0.07 17 6 -0.13 -0.01 0.11 -0.11 0.00 0.01 -0.05 0.12 -0.02 18 6 -0.16 -0.00 0.12 -0.00 -0.00 -0.08 -0.07 0.12 0.09 19 6 -0.10 0.01 0.06 0.08 -0.01 -0.14 -0.09 0.07 0.14 20 6 -0.02 0.01 -0.00 0.05 -0.02 -0.12 -0.09 0.01 0.09 21 6 0.03 0.02 -0.03 -0.09 0.02 -0.03 -0.11 -0.10 -0.02 22 6 -0.03 0.01 -0.05 -0.04 0.03 -0.01 -0.03 -0.13 -0.02 23 6 -0.16 0.01 -0.09 0.12 0.03 0.02 0.17 -0.11 0.04 24 6 -0.09 0.01 -0.07 0.04 0.03 0.01 0.06 -0.11 0.01 25 6 -0.07 -0.00 -0.06 0.03 0.01 0.01 0.05 -0.07 -0.01 26 6 -0.04 -0.01 -0.06 0.01 -0.00 -0.01 0.04 -0.01 0.03 27 6 0.01 -0.01 -0.04 -0.00 -0.02 -0.00 0.02 0.06 0.00 28 6 0.03 -0.01 -0.03 -0.00 -0.02 0.02 0.01 0.07 -0.08 29 6 -0.00 -0.00 -0.03 0.02 -0.01 0.03 0.02 0.01 -0.12 30 6 -0.05 -0.00 -0.05 0.04 0.01 0.03 0.04 -0.05 -0.09 31 6 0.11 -0.01 -0.01 -0.03 -0.05 0.02 -0.01 0.16 -0.11 32 1 0.12 -0.13 -0.00 0.45 0.08 0.18 0.17 0.02 0.09 33 1 0.37 0.03 0.20 -0.35 -0.03 -0.11 0.09 -0.02 0.04 34 1 -0.04 0.00 0.05 -0.21 -0.00 0.08 -0.03 0.06 -0.14 35 1 -0.23 -0.01 0.19 0.01 0.01 -0.08 -0.08 0.16 0.12 36 1 0.06 0.02 -0.02 -0.13 0.03 -0.06 -0.17 -0.10 -0.00 37 1 -0.22 0.00 -0.11 0.20 0.03 0.04 0.28 -0.11 0.08 38 1 -0.05 -0.01 -0.07 0.01 -0.00 -0.02 0.03 -0.02 0.09 39 1 0.04 -0.01 -0.04 -0.02 -0.03 -0.02 0.01 0.11 0.04 40 1 0.01 -0.00 -0.02 0.02 -0.01 0.05 0.02 0.02 -0.18 41 1 -0.08 0.00 -0.05 0.05 0.02 0.04 0.04 -0.10 -0.13 42 1 0.01 0.08 -0.04 -0.03 -0.06 0.06 -0.09 -0.04 0.05 43 1 0.05 0.12 0.04 -0.11 -0.08 0.05 -0.10 -0.05 0.04 7 8 9 A A A Frequencies -- 58.6793 62.4652 86.3313 Red. masses -- 7.5331 8.1138 8.1773 Frc consts -- 0.0153 0.0187 0.0359 IR Inten -- 0.1425 0.9487 0.4078 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 0.02 -0.05 0.16 0.02 0.01 -0.05 -0.04 -0.09 2 9 0.07 -0.04 -0.05 0.06 -0.02 0.01 -0.03 -0.08 0.11 3 9 -0.14 0.04 0.08 -0.07 0.06 0.07 -0.01 0.11 -0.05 4 8 0.00 0.01 -0.00 0.07 0.04 0.02 0.09 0.10 0.04 5 1 0.00 0.03 -0.06 0.07 0.03 0.03 0.10 0.06 -0.02 6 7 -0.02 -0.06 -0.03 -0.18 -0.10 -0.02 -0.21 -0.05 0.12 7 7 0.25 -0.03 0.01 0.22 -0.05 -0.01 0.06 0.03 0.05 8 7 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.02 0.09 0.10 9 7 0.16 0.03 0.02 -0.09 0.01 -0.03 0.01 -0.09 0.04 10 7 -0.21 -0.04 -0.05 0.29 0.02 0.06 -0.04 0.24 -0.18 11 6 0.22 -0.05 0.01 0.10 -0.10 -0.01 -0.08 -0.05 0.06 12 6 -0.15 -0.04 -0.05 -0.22 -0.05 -0.03 -0.14 0.05 0.15 13 6 0.01 0.01 -0.04 0.05 0.05 -0.03 0.02 0.17 0.07 14 6 0.02 0.01 -0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 -0.01 0.01 0.00 0.03 0.03 0.02 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.00 -0.01 0.03 0.08 17 6 -0.01 -0.02 0.00 0.02 -0.00 0.03 0.01 -0.03 0.03 18 6 -0.14 -0.02 0.09 -0.07 -0.00 0.09 0.07 -0.03 -0.10 19 6 -0.19 0.00 0.13 -0.11 0.02 0.10 0.08 0.01 -0.14 20 6 -0.11 0.01 0.07 -0.05 0.03 0.06 0.03 0.06 -0.05 21 6 0.08 0.01 0.00 0.04 0.04 0.00 -0.01 0.05 0.05 22 6 0.05 0.02 -0.00 0.02 0.02 -0.01 -0.01 -0.03 0.00 23 6 -0.11 0.02 -0.04 0.05 0.00 -0.02 -0.03 -0.12 -0.08 24 6 0.07 0.03 0.00 -0.09 -0.00 -0.04 0.01 -0.14 -0.01 25 6 0.12 0.03 0.02 -0.17 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.12 0.02 0.01 -0.16 -0.01 -0.06 0.05 -0.10 0.03 27 6 0.07 0.01 0.00 -0.10 -0.01 -0.04 0.05 -0.05 0.02 28 6 0.04 0.00 0.00 -0.06 -0.01 -0.03 0.05 -0.04 -0.05 29 6 0.09 0.02 0.02 -0.14 -0.01 -0.05 0.06 -0.08 -0.08 30 6 0.13 0.03 0.03 -0.19 -0.02 -0.06 0.06 -0.13 -0.05 31 6 -0.08 -0.02 -0.02 0.11 0.00 0.01 0.01 0.07 -0.10 32 1 0.38 -0.07 0.04 0.22 -0.14 0.00 -0.09 -0.12 0.03 33 1 -0.35 -0.04 -0.09 -0.43 -0.03 -0.04 -0.21 0.09 0.19 34 1 0.15 -0.01 -0.10 0.13 0.01 -0.03 -0.04 0.02 0.15 35 1 -0.19 -0.04 0.13 -0.12 -0.02 0.12 0.11 -0.06 -0.15 36 1 0.15 0.01 0.02 -0.01 0.03 0.00 -0.03 0.05 0.11 37 1 -0.22 0.03 -0.06 0.10 -0.00 -0.01 -0.05 -0.14 -0.12 38 1 0.14 0.02 0.00 -0.17 -0.01 -0.06 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.01 -0.06 -0.01 -0.04 0.04 -0.01 0.04 40 1 0.07 0.01 0.03 -0.12 -0.01 -0.04 0.06 -0.07 -0.12 41 1 0.15 0.04 0.04 -0.21 -0.02 -0.07 0.06 -0.17 -0.08 42 1 0.01 0.02 -0.09 0.04 0.06 -0.10 -0.03 0.19 0.01 43 1 0.03 0.04 -0.03 0.07 0.10 -0.00 0.04 0.24 0.12 10 11 12 A A A Frequencies -- 104.9733 128.6436 139.4209 Red. masses -- 6.7344 7.9183 9.5503 Frc consts -- 0.0437 0.0772 0.1094 IR Inten -- 3.5091 1.4949 1.7028 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.02 0.08 -0.04 -0.07 -0.14 0.01 0.07 3 9 -0.12 0.04 0.08 0.11 0.04 -0.18 -0.17 -0.01 0.16 4 8 -0.02 0.02 0.00 -0.20 0.04 0.07 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.14 0.05 -0.05 -0.00 -0.05 6 7 0.19 -0.02 -0.05 0.06 0.05 -0.02 -0.11 0.03 0.07 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.00 0.01 0.16 8 7 -0.12 0.02 -0.16 -0.02 -0.09 0.04 0.09 -0.01 0.15 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.30 0.01 0.02 10 7 0.08 0.09 0.04 0.15 0.22 -0.05 0.18 -0.25 0.06 11 6 0.18 -0.03 -0.09 -0.02 0.06 0.06 -0.11 0.04 0.11 12 6 0.01 0.01 -0.09 0.05 -0.05 -0.03 0.01 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.05 0.00 -0.05 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.10 0.03 0.06 0.01 0.03 -0.02 0.01 -0.02 -0.04 16 6 -0.11 0.03 0.08 0.04 0.01 -0.04 0.00 -0.01 -0.04 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.16 -0.15 -0.01 0.07 0.08 -0.00 -0.09 19 6 0.12 0.01 -0.15 -0.14 0.00 0.04 0.06 -0.00 -0.07 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.05 -0.02 -0.02 -0.00 21 6 0.11 -0.01 0.07 0.06 0.09 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.09 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.03 0.00 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.04 0.06 0.13 -0.01 0.04 0.17 0.03 -0.01 25 6 -0.02 -0.04 0.05 0.04 -0.07 0.04 0.08 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.09 0.02 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.05 -0.11 -0.10 0.00 -0.11 0.08 -0.12 28 6 -0.07 -0.01 0.04 -0.12 -0.10 0.00 -0.12 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.11 -0.10 0.00 -0.10 0.08 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.03 0.01 0.07 -0.11 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.06 -0.08 -0.04 0.13 0.09 -0.19 0.06 0.10 33 1 -0.04 0.03 -0.08 0.10 -0.09 -0.08 0.05 -0.02 0.09 34 1 -0.18 0.03 0.15 0.10 0.01 -0.07 -0.03 -0.01 -0.03 35 1 0.27 0.00 -0.30 -0.23 -0.03 0.13 0.14 0.01 -0.15 36 1 0.15 -0.02 0.09 0.14 0.09 0.02 0.08 -0.03 -0.00 37 1 -0.17 -0.04 0.00 -0.05 -0.02 -0.10 -0.12 0.02 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.02 0.03 0.07 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.00 -0.15 0.10 -0.12 40 1 -0.09 -0.03 0.01 -0.14 -0.10 0.00 -0.14 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.02 -0.08 0.03 0.04 0.05 -0.12 42 1 -0.10 0.08 -0.21 0.10 -0.19 0.14 0.01 -0.05 0.17 43 1 0.03 0.12 -0.16 -0.11 -0.27 0.02 -0.08 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9464 164.8793 174.7850 Red. masses -- 8.5083 8.9248 9.3612 Frc consts -- 0.1188 0.1429 0.1685 IR Inten -- 10.1208 15.3663 2.2348 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 -0.09 -0.02 0.09 -0.01 0.01 -0.10 0.09 2 9 -0.03 -0.09 0.17 -0.18 0.13 -0.04 -0.11 -0.06 0.11 3 9 -0.17 0.05 0.24 -0.10 -0.18 0.14 -0.14 0.26 -0.05 4 8 -0.16 0.01 0.11 0.16 -0.07 -0.04 -0.05 0.02 -0.21 5 1 -0.18 0.12 0.10 0.18 -0.15 -0.15 -0.07 0.09 -0.03 6 7 0.09 0.04 -0.09 -0.09 -0.01 0.01 -0.05 0.00 -0.10 7 7 -0.06 -0.05 0.07 0.07 0.02 -0.01 0.06 -0.04 0.04 8 7 -0.04 -0.14 -0.01 0.12 0.04 0.03 0.17 -0.09 0.02 9 7 -0.14 0.08 -0.04 0.04 0.10 -0.01 -0.02 -0.06 -0.01 10 7 -0.07 0.07 -0.13 0.03 0.32 -0.05 -0.07 0.06 0.08 11 6 0.01 0.05 0.02 -0.05 -0.02 -0.02 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.03 0.02 0.04 0.10 -0.06 -0.07 13 6 0.01 -0.19 0.02 0.05 0.06 0.00 0.10 -0.12 0.02 14 6 -0.00 0.00 0.04 0.04 -0.05 -0.06 0.05 0.00 -0.08 15 6 0.04 0.02 0.05 0.03 -0.13 -0.12 0.15 0.12 -0.14 16 6 0.06 -0.01 0.07 0.02 -0.07 -0.16 0.19 0.10 -0.15 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.04 0.05 0.01 -0.02 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.01 -0.06 0.04 -0.12 20 6 -0.00 0.02 0.08 -0.00 -0.12 -0.02 0.03 0.14 -0.11 21 6 0.02 0.10 0.00 -0.02 -0.01 -0.08 0.03 -0.09 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.07 -0.02 0.02 -0.09 0.00 23 6 0.02 0.05 -0.10 0.01 0.10 -0.01 -0.05 -0.04 0.08 24 6 -0.08 0.04 -0.07 0.04 0.10 -0.00 -0.06 -0.02 0.03 25 6 -0.04 -0.01 -0.06 0.03 0.02 0.03 -0.05 -0.00 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.02 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.02 0.01 0.01 0.09 28 6 0.10 -0.06 -0.02 -0.06 -0.18 0.11 0.02 0.01 0.11 29 6 0.07 -0.04 -0.01 -0.06 -0.11 0.16 0.01 -0.00 0.10 30 6 0.00 -0.01 -0.03 -0.02 -0.00 0.13 -0.04 -0.00 0.08 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.08 -0.01 0.02 0.11 32 1 0.00 0.15 0.06 -0.11 -0.05 -0.05 -0.17 0.06 -0.03 33 1 0.10 -0.14 -0.18 0.03 0.04 0.06 0.16 -0.10 -0.10 34 1 0.06 -0.01 0.10 -0.02 -0.07 -0.20 0.27 0.10 -0.15 35 1 0.18 -0.06 -0.11 0.06 0.06 -0.01 -0.15 -0.01 -0.03 36 1 0.04 0.10 -0.04 -0.06 -0.00 -0.15 0.01 -0.09 0.00 37 1 0.08 0.04 -0.11 -0.01 0.10 -0.01 -0.08 -0.02 0.10 38 1 -0.00 -0.03 -0.11 0.05 -0.04 -0.09 -0.05 0.01 0.08 39 1 0.11 -0.08 -0.06 -0.03 -0.23 -0.04 0.03 -0.00 0.09 40 1 0.09 -0.04 0.03 -0.09 -0.13 0.24 0.02 -0.00 0.10 41 1 -0.02 0.00 -0.02 -0.02 0.07 0.19 -0.05 0.01 0.09 42 1 0.15 -0.23 0.09 -0.03 0.08 -0.01 0.18 -0.14 0.08 43 1 -0.06 -0.31 -0.02 0.05 0.11 0.05 0.01 -0.20 0.03 16 17 18 A A A Frequencies -- 190.5445 221.6151 239.1837 Red. masses -- 7.4290 7.3212 6.9802 Frc consts -- 0.1589 0.2119 0.2353 IR Inten -- 2.9702 10.7156 4.9037 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.01 0.06 -0.10 2 9 0.03 -0.07 0.10 0.14 -0.07 -0.02 0.06 0.04 -0.12 3 9 0.01 0.06 0.04 0.02 0.10 -0.04 -0.06 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.08 0.00 -0.05 5 1 0.02 0.02 -0.10 -0.02 -0.06 0.08 0.08 -0.04 -0.01 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.02 0.00 0.05 0.14 -0.05 0.06 8 7 -0.03 -0.00 -0.06 0.04 -0.01 0.04 0.26 -0.09 0.05 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.04 0.12 -0.14 -0.01 -0.03 0.10 11 6 0.03 -0.02 -0.05 -0.02 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.00 -0.00 -0.05 0.01 -0.00 0.03 0.15 -0.07 -0.06 13 6 0.02 0.01 -0.03 -0.02 -0.01 0.02 0.10 -0.06 0.01 14 6 0.02 0.00 0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.10 0.06 0.12 -0.14 0.00 0.10 16 6 0.08 0.01 0.02 -0.18 0.05 0.21 -0.28 0.01 0.19 17 6 0.05 -0.02 0.04 -0.04 0.01 0.08 -0.10 0.01 0.04 18 6 0.03 -0.02 0.03 0.01 0.01 -0.02 0.02 0.01 -0.07 19 6 0.03 0.01 0.01 -0.00 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.02 -0.04 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.12 -0.01 -0.04 0.03 -0.11 -0.03 0.07 0.02 -0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.01 23 6 0.28 0.01 0.08 -0.04 0.09 0.09 0.07 -0.03 -0.06 24 6 0.17 0.01 0.04 0.00 0.13 -0.05 0.01 -0.05 0.01 25 6 0.20 0.01 0.05 0.02 0.14 -0.08 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.18 -0.01 -0.01 0.10 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.06 0.08 28 6 -0.21 -0.01 -0.04 -0.00 -0.16 -0.04 -0.03 0.07 0.04 29 6 -0.12 -0.01 -0.02 -0.02 -0.04 0.06 -0.01 0.01 -0.01 30 6 0.10 0.00 0.03 0.01 0.12 0.01 0.01 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.15 -0.05 -0.03 0.08 0.05 32 1 0.05 -0.02 -0.05 -0.05 0.01 0.03 -0.21 0.07 -0.04 33 1 -0.01 -0.00 -0.05 0.01 -0.01 0.03 0.23 -0.10 -0.10 34 1 0.11 0.02 0.02 -0.21 0.05 0.26 -0.36 0.01 0.23 35 1 -0.01 -0.03 0.05 0.10 -0.00 -0.11 0.14 0.01 -0.19 36 1 -0.11 -0.01 -0.02 0.06 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.54 0.02 0.15 -0.07 0.15 0.16 0.15 -0.06 -0.08 38 1 0.14 0.01 0.05 0.10 0.05 -0.29 -0.02 -0.02 0.16 39 1 -0.20 -0.01 -0.03 0.04 -0.22 -0.21 -0.04 0.09 0.10 40 1 -0.18 -0.01 -0.04 -0.04 -0.06 0.20 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.03 -0.09 0.00 42 1 0.02 0.01 -0.05 -0.05 -0.01 0.03 0.15 -0.07 0.02 43 1 0.05 0.01 -0.05 -0.04 -0.00 0.04 -0.01 -0.08 0.08 19 20 21 A A A Frequencies -- 272.9641 283.4219 292.0461 Red. masses -- 10.9857 6.0474 6.8234 Frc consts -- 0.4823 0.2862 0.3429 IR Inten -- 3.9078 3.8565 3.8758 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.04 0.18 -0.13 -0.02 0.03 -0.05 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.01 0.00 -0.01 -0.00 0.05 -0.02 3 9 -0.10 0.11 -0.12 0.00 -0.04 0.00 -0.04 0.13 -0.05 4 8 0.17 0.02 0.43 -0.13 0.03 0.09 0.34 -0.09 -0.06 5 1 0.19 -0.04 0.21 -0.15 0.15 -0.03 0.39 -0.33 -0.18 6 7 0.02 0.01 -0.10 -0.04 -0.02 -0.01 0.08 0.04 0.01 7 7 0.01 -0.05 0.03 0.08 0.03 -0.06 -0.17 -0.07 0.14 8 7 0.05 -0.10 -0.01 0.11 0.06 -0.01 -0.22 -0.14 0.02 9 7 -0.13 -0.00 0.04 0.06 0.00 0.02 0.09 0.02 0.01 10 7 0.10 -0.05 -0.15 -0.12 -0.02 -0.07 -0.08 0.00 0.00 11 6 -0.01 0.02 -0.02 -0.01 -0.02 -0.06 0.03 0.05 0.12 12 6 0.06 -0.07 -0.09 0.06 0.05 0.02 -0.11 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.03 14 6 0.08 0.06 0.13 -0.00 0.02 0.01 0.04 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.00 -0.01 -0.06 0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.01 -0.01 -0.00 0.02 0.00 18 6 -0.04 0.02 -0.06 -0.00 -0.01 -0.00 0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 21 6 0.04 0.07 0.12 0.06 0.01 0.04 -0.03 -0.04 -0.03 22 6 -0.06 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.06 0.00 0.15 0.29 0.01 0.12 0.14 0.01 0.00 24 6 -0.06 0.01 0.05 0.13 0.02 0.05 0.10 0.01 0.01 25 6 0.05 0.00 0.01 -0.10 0.01 -0.03 -0.05 -0.00 -0.02 26 6 0.09 -0.04 -0.04 -0.18 -0.02 -0.07 -0.11 -0.00 -0.02 27 6 0.01 -0.06 -0.08 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.04 -0.06 -0.15 0.20 -0.01 0.02 0.11 0.01 0.04 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.09 0.01 -0.05 -0.18 -0.00 -0.06 -0.11 -0.01 -0.02 31 6 -0.03 -0.07 -0.17 0.19 -0.01 0.01 0.10 0.01 0.04 32 1 -0.05 0.09 -0.00 -0.06 -0.07 -0.09 0.12 0.15 0.19 33 1 0.10 -0.11 -0.15 0.08 0.07 0.06 -0.14 -0.15 -0.14 34 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.00 -0.06 0.00 -0.01 -0.01 0.01 0.01 -0.03 36 1 -0.01 0.07 0.18 0.18 0.00 0.10 -0.03 -0.03 -0.09 37 1 -0.06 0.03 0.18 0.49 0.03 0.18 0.21 0.01 0.00 38 1 0.14 -0.03 -0.06 -0.31 -0.03 -0.11 -0.19 -0.01 -0.04 39 1 -0.01 -0.03 -0.05 0.02 -0.02 -0.02 -0.00 -0.00 -0.00 40 1 0.01 -0.02 -0.05 -0.00 -0.01 0.01 -0.02 0.00 0.00 41 1 0.14 -0.03 -0.07 -0.28 -0.01 -0.08 -0.17 -0.00 -0.03 42 1 0.16 -0.02 -0.08 -0.01 0.02 0.03 0.02 -0.02 -0.11 43 1 0.10 -0.00 0.02 0.02 0.02 -0.02 0.02 0.02 0.04 22 23 24 A A A Frequencies -- 311.7574 343.3742 358.0151 Red. masses -- 10.5495 8.1604 4.5782 Frc consts -- 0.6041 0.5669 0.3457 IR Inten -- 5.5348 26.8305 15.3090 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.07 -0.05 -0.03 -0.00 0.01 2 9 -0.02 0.06 -0.04 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.01 -0.11 -0.01 4 8 -0.04 0.04 0.35 -0.11 -0.27 0.03 -0.01 0.10 -0.17 5 1 -0.04 0.14 -0.06 -0.13 -0.18 0.07 -0.03 0.18 -0.04 6 7 0.01 0.01 0.02 -0.03 -0.02 0.10 0.02 0.01 0.07 7 7 -0.03 0.00 0.02 0.02 0.09 -0.09 -0.08 0.01 0.04 8 7 -0.04 -0.00 0.01 -0.00 0.15 -0.02 -0.10 -0.00 0.01 9 7 0.02 -0.13 -0.19 -0.06 0.04 -0.01 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.01 0.02 0.03 -0.00 -0.00 11 6 0.00 0.01 0.03 0.01 -0.04 -0.02 0.01 0.01 0.07 12 6 -0.02 -0.00 0.01 -0.04 0.12 0.10 -0.08 0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.09 0.01 0.06 -0.02 0.02 14 6 0.04 0.06 0.04 0.01 -0.26 0.02 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 -0.02 0.02 0.02 -0.06 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.05 0.01 0.00 -0.03 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.02 0.01 -0.03 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 -0.00 -0.02 0.06 -0.05 0.07 -0.06 -0.01 0.00 21 6 0.10 0.04 0.00 0.16 -0.12 -0.02 0.34 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.03 0.02 -0.04 0.08 0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.10 -0.00 -0.03 0.00 -0.02 0.00 -0.00 26 6 0.03 0.17 -0.09 0.01 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 -0.00 -0.04 -0.01 -0.02 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.01 0.15 0.09 0.02 -0.03 0.00 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.05 -0.01 -0.02 32 1 0.02 0.02 0.03 0.04 -0.14 -0.07 0.07 0.01 0.08 33 1 -0.02 -0.00 0.01 -0.07 0.19 0.20 -0.11 0.01 0.04 34 1 -0.03 -0.02 0.02 0.02 -0.06 0.04 0.06 -0.02 -0.05 35 1 0.02 -0.03 -0.04 0.06 -0.05 0.03 0.04 -0.04 -0.09 36 1 0.12 0.02 0.16 0.40 -0.10 -0.13 0.68 -0.01 0.20 37 1 0.10 -0.05 -0.09 0.09 0.02 -0.04 0.24 0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.05 0.00 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.04 0.29 0.20 0.04 -0.04 -0.00 0.07 0.01 0.01 42 1 0.06 -0.00 -0.00 -0.21 -0.07 0.19 0.18 -0.06 0.07 43 1 0.03 -0.00 -0.00 0.09 -0.10 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 375.8682 392.9672 400.1575 Red. masses -- 7.6746 3.1701 3.0366 Frc consts -- 0.6388 0.2884 0.2865 IR Inten -- 3.2842 24.4282 1.5861 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 -0.01 0.02 -0.01 2 9 0.07 -0.01 -0.18 -0.06 0.10 -0.06 0.04 -0.11 0.05 3 9 -0.08 0.03 0.18 0.03 0.07 0.01 0.01 -0.02 0.01 4 8 -0.00 0.03 -0.01 -0.08 0.07 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.07 0.03 -0.10 0.11 0.19 -0.01 -0.11 -0.13 6 7 0.01 -0.00 0.03 0.00 0.02 -0.06 -0.01 0.02 -0.02 7 7 -0.03 0.01 -0.01 0.00 -0.05 0.07 0.00 -0.02 0.06 8 7 -0.04 0.02 -0.01 0.03 -0.09 0.03 0.03 -0.05 0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 11 6 0.01 -0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.03 0.01 0.01 0.04 -0.07 -0.05 0.02 -0.04 -0.01 13 6 0.04 -0.03 0.02 -0.06 0.16 -0.05 -0.09 0.11 -0.06 14 6 0.04 0.02 0.00 -0.02 0.04 0.00 -0.03 -0.09 -0.01 15 6 0.11 0.02 -0.11 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.10 0.00 0.07 0.05 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.23 -0.03 0.13 0.03 -0.11 0.02 -0.04 0.10 -0.03 18 6 -0.25 -0.03 0.22 0.04 -0.12 0.08 -0.06 0.11 -0.02 19 6 0.25 -0.06 -0.23 0.05 -0.09 0.01 0.03 0.04 -0.02 20 6 0.27 -0.00 -0.21 0.04 -0.02 0.05 0.02 0.00 -0.03 21 6 0.05 0.01 0.01 -0.01 0.02 0.01 0.14 -0.05 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 0.04 0.02 -0.00 24 6 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 0.00 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 30 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.03 -0.02 0.01 -0.06 0.10 0.05 -0.05 0.07 0.04 33 1 -0.04 0.02 0.03 0.06 -0.11 -0.11 0.04 -0.06 -0.05 34 1 -0.09 0.00 0.11 0.14 -0.10 0.06 -0.04 0.09 -0.14 35 1 -0.42 0.02 0.43 -0.01 -0.14 0.11 -0.07 0.17 0.03 36 1 0.06 0.01 0.02 -0.01 0.02 0.03 0.32 -0.05 0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.00 0.10 0.02 0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.02 39 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.07 0.01 0.03 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.07 -0.02 0.01 42 1 0.12 -0.06 0.10 -0.31 0.27 -0.41 -0.40 0.23 -0.36 43 1 0.02 -0.13 -0.04 0.09 0.54 0.15 0.10 0.49 0.11 28 29 30 A A A Frequencies -- 407.3482 444.7433 449.1647 Red. masses -- 2.9419 8.2938 7.5687 Frc consts -- 0.2876 0.9665 0.8997 IR Inten -- 0.0265 216.8454 137.1498 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.06 -0.08 0.00 -0.06 0.07 2 9 -0.00 0.01 -0.00 -0.15 -0.16 -0.13 -0.14 -0.14 -0.13 3 9 -0.00 0.00 -0.00 0.17 0.09 0.13 0.17 0.08 0.14 4 8 0.00 0.01 -0.01 0.08 -0.02 -0.03 0.01 0.04 0.08 5 1 0.00 0.00 0.01 0.11 -0.16 -0.01 -0.01 0.03 0.42 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.01 0.03 7 7 0.00 0.00 -0.01 0.04 0.00 -0.03 -0.03 0.00 0.02 8 7 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.11 0.16 0.00 0.10 -0.17 10 7 0.00 0.00 -0.00 0.04 0.03 -0.05 -0.06 -0.02 0.06 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.01 0.03 12 6 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.02 13 6 0.00 -0.01 0.00 -0.03 -0.05 0.03 0.02 0.00 -0.02 14 6 -0.00 0.01 0.00 -0.06 -0.01 0.07 0.03 0.03 -0.04 15 6 0.00 0.00 0.00 -0.09 0.06 0.07 0.00 0.07 -0.04 16 6 0.00 -0.01 0.01 -0.00 0.13 -0.12 -0.08 0.08 -0.03 17 6 0.00 -0.01 0.00 -0.10 -0.02 -0.19 -0.08 -0.05 -0.16 18 6 0.01 -0.01 0.00 -0.05 0.01 -0.05 0.04 -0.03 -0.07 19 6 -0.00 -0.00 0.00 0.04 -0.16 0.03 -0.06 -0.11 0.13 20 6 -0.00 0.00 0.00 0.06 0.06 0.18 0.07 0.08 0.15 21 6 -0.02 0.00 -0.00 -0.04 -0.00 0.11 0.06 0.03 -0.10 22 6 0.01 0.00 0.00 -0.01 0.01 0.13 -0.01 -0.00 -0.13 23 6 -0.01 -0.00 -0.00 0.04 -0.15 0.01 -0.07 0.14 0.00 24 6 -0.00 -0.00 0.00 -0.03 -0.15 0.09 0.05 0.13 -0.10 25 6 0.01 0.00 0.00 -0.06 0.13 -0.02 0.12 -0.11 0.01 26 6 -0.20 -0.01 -0.05 0.02 0.11 -0.07 -0.01 -0.09 0.05 27 6 0.20 0.02 0.05 0.04 0.01 -0.05 -0.07 -0.01 0.03 28 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.03 0.03 0.03 29 6 -0.20 -0.02 -0.05 0.02 0.08 0.06 -0.05 -0.08 -0.06 30 6 0.21 0.02 0.05 -0.02 0.17 0.01 0.02 -0.15 -0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.13 -0.01 0.09 0.13 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.01 0.01 0.03 33 1 -0.00 0.00 0.00 0.05 0.02 0.00 -0.04 0.00 0.02 34 1 0.00 -0.01 0.01 0.07 0.12 -0.08 -0.07 0.08 0.13 35 1 0.00 -0.01 -0.00 -0.01 0.21 0.06 0.14 0.12 -0.06 36 1 -0.04 0.00 -0.00 -0.04 -0.00 0.10 0.08 0.02 -0.04 37 1 0.02 -0.01 -0.00 0.10 -0.25 -0.11 -0.14 0.23 0.11 38 1 -0.46 -0.04 -0.11 0.07 0.13 -0.17 -0.09 -0.11 0.13 39 1 0.42 0.03 0.10 0.09 -0.03 -0.08 -0.16 0.01 0.03 40 1 -0.45 -0.04 -0.10 0.04 0.07 0.18 -0.12 -0.07 -0.18 41 1 0.42 0.04 0.10 0.00 0.21 0.04 -0.04 -0.19 -0.05 42 1 0.03 -0.02 0.03 0.08 -0.09 0.15 0.05 -0.01 -0.01 43 1 -0.01 -0.03 -0.01 -0.11 -0.18 -0.03 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 460.2644 483.4259 499.6883 Red. masses -- 5.4728 5.1006 1.1729 Frc consts -- 0.6831 0.7023 0.1726 IR Inten -- 0.5404 16.2905 30.2384 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.02 -0.02 -0.00 0.02 -0.01 -0.01 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.03 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.06 0.01 -0.03 0.02 -0.01 -0.01 5 1 -0.02 -0.01 0.11 -0.10 0.11 0.25 -0.01 -0.11 0.97 6 7 -0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 7 7 0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.10 -0.04 0.03 -0.02 -0.05 0.06 -0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.00 -0.03 0.00 0.01 0.02 11 6 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.05 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.04 0.06 -0.02 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.04 0.24 -0.05 -0.20 -0.02 0.01 0.00 16 6 0.03 0.02 -0.03 -0.16 0.02 0.11 0.02 0.01 -0.01 17 6 0.01 0.03 -0.00 -0.01 0.03 -0.01 0.04 0.01 -0.02 18 6 -0.05 0.03 0.00 0.09 0.03 -0.11 -0.03 0.02 -0.00 19 6 0.04 0.01 -0.06 -0.22 -0.03 0.22 -0.00 0.00 -0.03 20 6 -0.03 -0.01 -0.02 0.18 -0.06 -0.14 -0.01 0.01 -0.02 21 6 0.08 -0.02 0.06 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 -0.00 0.02 -0.00 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.05 -0.05 -0.00 -0.07 0.01 0.01 -0.01 0.00 24 6 0.07 -0.04 0.05 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.29 0.06 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.00 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.18 -0.01 -0.06 -0.01 0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.01 -0.03 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.06 0.01 -0.00 0.06 0.01 -0.00 -0.01 -0.01 31 6 0.30 -0.02 0.07 0.02 -0.05 -0.00 -0.02 -0.00 0.02 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.01 -0.00 33 1 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.01 0.01 0.01 34 1 0.05 0.02 -0.08 -0.46 0.02 0.29 -0.01 0.01 0.10 35 1 -0.10 0.03 0.05 0.21 0.06 -0.21 -0.09 0.00 0.06 36 1 0.19 -0.02 0.07 -0.05 0.01 -0.03 -0.01 0.01 -0.03 37 1 -0.23 -0.09 -0.11 0.01 -0.11 -0.04 0.03 -0.02 -0.00 38 1 -0.13 0.03 -0.09 0.00 0.04 -0.04 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.13 -0.02 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.05 -0.04 0.03 0.05 0.03 -0.00 -0.01 41 1 -0.16 0.05 -0.03 -0.01 0.06 0.01 0.00 0.00 -0.00 42 1 -0.05 0.02 -0.03 -0.09 0.11 -0.15 -0.03 -0.01 0.01 43 1 0.05 0.05 0.00 0.18 0.22 0.04 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.0901 541.0542 555.3586 Red. masses -- 6.3492 7.0529 6.3034 Frc consts -- 1.0711 1.2165 1.1454 IR Inten -- 748.0606 77.9661 9.2006 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.04 -0.02 0.14 0.12 -0.07 -0.04 -0.01 2 9 -0.06 0.03 -0.06 -0.03 0.02 -0.03 0.02 -0.01 0.04 3 9 0.09 -0.05 0.10 0.04 -0.02 0.05 -0.02 0.05 -0.01 4 8 0.05 -0.10 0.07 0.01 -0.04 0.03 0.07 0.03 -0.02 5 1 0.09 -0.27 0.08 0.04 -0.08 -0.45 0.11 -0.17 -0.08 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.01 0.00 -0.00 0.04 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.00 -0.01 0.01 0.00 -0.05 0.04 -0.14 0.00 -0.03 10 7 0.03 -0.05 -0.12 -0.07 0.11 0.22 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.04 -0.01 -0.01 -0.16 -0.04 -0.02 14 6 -0.08 -0.04 -0.06 -0.04 -0.02 -0.02 -0.14 0.06 -0.05 15 6 -0.00 0.17 -0.09 0.01 0.08 -0.04 -0.05 -0.03 -0.03 16 6 0.04 -0.07 0.08 0.01 -0.03 0.05 -0.02 -0.05 -0.02 17 6 0.05 -0.15 0.02 0.01 -0.07 0.02 0.05 -0.00 -0.02 18 6 0.04 -0.15 0.03 0.02 -0.08 0.01 0.04 -0.00 0.05 19 6 -0.14 0.30 -0.05 -0.07 0.13 -0.02 0.01 -0.00 0.07 20 6 -0.01 0.23 -0.12 0.01 0.10 -0.06 0.08 -0.04 -0.04 21 6 0.05 -0.07 -0.02 0.02 -0.04 0.00 0.02 0.08 0.02 22 6 -0.02 -0.03 -0.01 -0.03 -0.00 0.02 0.37 0.05 0.09 23 6 0.00 0.02 -0.04 -0.02 -0.12 0.05 0.11 -0.00 0.03 24 6 -0.03 0.03 0.04 0.01 -0.11 -0.05 -0.16 -0.00 -0.04 25 6 -0.02 0.04 0.10 0.05 -0.06 -0.19 -0.04 -0.01 -0.02 26 6 -0.01 -0.01 0.09 0.05 0.02 -0.19 0.11 0.01 0.02 27 6 -0.03 -0.02 0.08 0.03 0.05 -0.19 -0.09 -0.01 -0.03 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.13 -0.01 -0.03 29 6 -0.02 0.06 0.05 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.02 0.06 0.07 0.05 -0.10 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.10 -0.04 -0.01 0.25 0.26 0.04 0.07 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.04 0.01 0.02 0.02 0.00 0.00 0.08 0.01 0.01 34 1 0.14 -0.07 0.31 0.07 -0.03 0.10 -0.12 -0.04 0.03 35 1 -0.01 -0.40 -0.11 0.01 -0.19 -0.07 0.01 0.01 0.09 36 1 0.25 -0.08 0.00 0.14 -0.04 0.03 -0.19 0.09 -0.03 37 1 0.07 -0.00 -0.04 0.01 -0.16 0.00 0.24 0.02 0.08 38 1 -0.01 -0.00 0.06 0.04 0.01 -0.13 0.29 0.02 0.06 39 1 -0.05 0.04 0.13 0.06 -0.07 -0.29 0.02 -0.01 -0.01 40 1 -0.05 0.05 0.13 0.06 -0.07 -0.27 0.04 -0.01 -0.00 41 1 -0.02 0.04 0.05 0.04 -0.06 -0.11 0.28 0.02 0.06 42 1 -0.14 -0.03 0.01 -0.06 -0.00 -0.00 -0.01 -0.09 0.12 43 1 -0.13 -0.04 -0.01 -0.04 0.00 -0.00 -0.33 -0.19 -0.02 37 38 39 A A A Frequencies -- 564.6699 568.1999 579.8628 Red. masses -- 3.7425 7.0916 3.7522 Frc consts -- 0.7031 1.3490 0.7433 IR Inten -- 40.4068 2.8318 75.7868 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.01 -0.00 0.05 -0.01 0.02 0.01 -0.01 2 9 -0.01 -0.00 0.05 -0.00 0.01 -0.01 -0.03 0.01 0.01 3 9 -0.04 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 4 8 0.06 0.04 -0.02 -0.02 -0.01 -0.00 -0.03 -0.01 0.00 5 1 0.10 -0.12 -0.27 -0.03 0.03 0.01 -0.04 0.08 -0.07 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -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 0.03 0.03 0.01 0.01 -0.04 0.02 0.11 0.02 0.01 10 7 0.03 -0.01 0.03 -0.02 -0.13 0.07 -0.07 0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 13 6 -0.13 -0.03 -0.01 0.03 0.01 0.02 0.08 0.02 0.02 14 6 -0.10 0.05 0.01 0.02 -0.02 0.03 0.06 -0.02 0.04 15 6 -0.08 -0.02 0.04 0.02 0.02 0.01 -0.01 0.02 0.07 16 6 -0.07 -0.02 0.02 0.01 0.02 0.01 -0.02 0.04 0.05 17 6 0.21 0.00 -0.17 -0.01 -0.00 0.01 0.12 -0.00 -0.11 18 6 -0.01 0.01 0.06 -0.02 -0.01 -0.03 -0.06 -0.00 -0.01 19 6 -0.02 -0.03 0.06 -0.02 -0.00 -0.02 -0.02 -0.03 -0.04 20 6 0.15 -0.05 -0.11 -0.01 0.02 -0.00 0.01 0.01 -0.02 21 6 0.06 0.05 0.06 -0.03 -0.04 0.02 -0.03 -0.05 -0.00 22 6 -0.13 0.02 -0.02 0.00 -0.04 0.03 -0.16 -0.03 -0.04 23 6 -0.04 0.02 -0.01 0.01 -0.04 0.02 0.00 0.03 -0.00 24 6 0.04 0.02 0.00 -0.01 -0.03 0.01 0.02 0.02 -0.00 25 6 0.04 0.01 -0.01 -0.02 0.12 -0.07 -0.17 -0.03 -0.03 26 6 -0.03 0.00 -0.02 0.02 0.11 -0.05 0.03 -0.01 0.02 27 6 0.02 -0.02 0.00 -0.01 -0.21 0.08 -0.01 0.01 -0.01 28 6 0.06 -0.01 0.02 -0.03 -0.16 0.06 -0.21 -0.00 -0.06 29 6 0.02 -0.03 0.00 0.00 -0.24 0.04 -0.01 0.02 -0.00 30 6 -0.03 -0.01 -0.02 0.02 0.10 -0.06 0.05 -0.01 0.02 31 6 -0.10 0.05 -0.03 0.04 0.53 -0.16 0.22 -0.02 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 0.09 0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.35 -0.01 0.18 0.04 0.02 0.01 -0.13 0.04 0.13 35 1 -0.30 0.01 0.36 0.00 -0.02 -0.06 -0.25 -0.02 0.17 36 1 0.32 0.05 0.14 -0.07 -0.04 0.02 0.07 -0.05 0.03 37 1 -0.05 0.04 0.01 0.01 -0.08 -0.04 -0.05 0.04 -0.00 38 1 -0.12 -0.00 -0.06 0.11 0.14 -0.24 0.40 0.02 0.12 39 1 -0.04 -0.04 -0.03 0.08 -0.36 -0.03 0.34 0.06 0.09 40 1 -0.05 -0.04 -0.01 0.00 -0.27 0.23 0.32 0.05 0.06 41 1 -0.13 0.00 -0.03 0.02 0.26 0.08 0.40 0.00 0.09 42 1 0.01 -0.08 0.10 -0.01 0.03 -0.02 0.02 0.04 -0.04 43 1 -0.25 -0.16 -0.02 0.08 0.05 0.01 0.15 0.08 0.02 40 41 42 A A A Frequencies -- 590.5969 600.5047 630.4783 Red. masses -- 4.0655 7.6800 8.5117 Frc consts -- 0.8355 1.6317 1.9934 IR Inten -- 151.2184 16.9929 1055.1881 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.02 -0.02 0.15 0.08 0.01 -0.16 -0.04 2 9 -0.04 0.03 0.01 -0.03 -0.10 0.00 -0.11 -0.16 -0.10 3 9 0.01 -0.05 0.03 -0.04 0.07 -0.05 -0.04 0.03 -0.06 4 8 -0.06 -0.04 0.01 -0.03 0.05 0.07 -0.05 -0.07 -0.06 5 1 -0.08 0.14 -0.24 -0.04 0.14 0.06 -0.09 0.07 0.13 6 7 0.02 0.00 0.01 0.01 0.02 0.06 0.05 -0.00 -0.01 7 7 -0.03 -0.00 -0.00 -0.07 0.01 0.04 -0.08 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.01 0.06 0.01 0.02 9 7 -0.09 -0.00 -0.05 0.03 -0.20 -0.08 -0.06 0.16 0.16 10 7 0.03 0.00 -0.00 0.02 -0.02 -0.07 -0.02 0.01 0.06 11 6 0.01 0.00 0.01 0.00 0.02 0.06 0.03 -0.01 -0.02 12 6 -0.03 -0.00 -0.01 -0.06 -0.01 0.03 -0.08 0.00 -0.04 13 6 0.12 0.03 0.02 0.09 -0.01 -0.09 0.17 0.03 0.10 14 6 0.09 -0.04 0.04 0.07 0.03 -0.20 0.08 -0.07 0.08 15 6 -0.01 0.05 0.11 -0.09 -0.06 -0.07 -0.02 -0.05 -0.02 16 6 -0.02 0.07 0.09 -0.13 -0.11 -0.05 -0.07 -0.09 -0.04 17 6 0.18 -0.01 -0.15 0.10 -0.02 -0.13 0.02 -0.04 -0.10 18 6 -0.10 -0.03 -0.03 0.09 0.04 0.20 0.13 0.06 0.20 19 6 -0.04 -0.04 -0.08 0.17 0.16 0.05 0.12 0.37 0.07 20 6 0.00 0.04 -0.04 -0.07 -0.02 0.08 -0.06 0.02 -0.01 21 6 -0.07 -0.08 -0.02 0.06 0.02 -0.21 -0.06 0.03 0.09 22 6 0.24 -0.07 0.07 0.03 -0.05 -0.16 0.00 0.16 0.17 23 6 0.03 0.03 0.01 -0.02 -0.14 0.07 0.02 0.04 -0.08 24 6 -0.04 0.01 -0.02 -0.00 -0.12 0.02 -0.00 0.05 0.03 25 6 0.07 -0.00 0.02 -0.01 0.03 0.03 0.01 -0.01 -0.02 26 6 -0.00 -0.01 0.01 -0.02 0.05 0.07 0.02 -0.04 -0.09 27 6 -0.01 0.01 -0.00 -0.02 -0.01 0.09 0.02 -0.01 -0.09 28 6 0.09 0.02 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.00 29 6 -0.01 0.01 -0.00 -0.01 0.01 0.03 0.01 -0.01 -0.02 30 6 -0.01 -0.01 0.01 -0.01 0.05 0.01 0.00 -0.01 -0.02 31 6 -0.07 -0.03 -0.02 0.02 -0.04 -0.05 -0.02 0.07 0.03 32 1 0.02 0.01 0.01 0.03 0.01 0.06 0.04 -0.00 -0.01 33 1 -0.08 -0.01 -0.02 -0.15 0.00 0.03 -0.23 -0.01 -0.09 34 1 -0.16 0.07 0.21 -0.25 -0.11 -0.00 -0.16 -0.10 0.03 35 1 -0.37 -0.08 0.21 -0.09 0.10 0.42 0.08 0.07 0.25 36 1 -0.43 -0.08 -0.09 0.09 0.01 -0.15 -0.11 0.06 -0.09 37 1 0.02 0.02 0.00 0.03 -0.24 -0.05 -0.02 0.10 -0.01 38 1 -0.16 -0.03 -0.01 -0.02 0.05 0.04 0.03 -0.03 -0.09 39 1 -0.18 0.01 -0.03 -0.03 0.01 0.10 0.03 -0.04 -0.12 40 1 -0.15 0.00 -0.05 -0.02 0.00 0.10 0.01 -0.00 -0.05 41 1 -0.15 -0.03 -0.04 -0.01 0.06 0.02 0.00 -0.01 -0.01 42 1 0.02 0.06 -0.07 0.15 -0.02 -0.06 0.01 0.09 -0.03 43 1 0.22 0.13 0.03 -0.00 -0.06 -0.07 0.33 0.18 0.10 43 44 45 A A A Frequencies -- 649.3230 659.4705 660.4872 Red. masses -- 6.4639 4.4578 6.2588 Frc consts -- 1.6057 1.1422 1.6087 IR Inten -- 272.3043 76.3128 36.2677 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.14 0.04 0.00 0.01 0.01 -0.01 -0.03 0.03 2 9 0.03 0.07 0.04 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.06 -0.02 0.06 0.02 0.01 0.02 0.02 -0.01 0.01 4 8 -0.01 -0.10 -0.01 0.02 0.00 0.01 -0.01 -0.03 -0.00 5 1 -0.00 -0.06 -0.29 0.04 -0.10 0.01 -0.02 0.04 -0.12 6 7 0.02 0.01 0.04 0.14 -0.01 0.00 -0.08 0.01 0.02 7 7 -0.05 0.01 0.01 -0.18 -0.02 -0.08 0.09 0.02 0.06 8 7 0.07 0.00 0.00 0.28 0.02 0.09 -0.14 -0.01 -0.06 9 7 -0.04 0.03 0.08 0.04 -0.02 0.00 -0.03 -0.03 0.04 10 7 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.01 11 6 0.00 0.01 0.03 0.03 -0.01 -0.03 -0.02 0.01 0.03 12 6 -0.06 0.00 0.01 -0.19 -0.00 -0.08 0.10 0.00 0.06 13 6 0.00 -0.03 -0.07 -0.04 0.02 0.06 0.02 -0.03 -0.09 14 6 0.04 -0.06 -0.09 -0.07 0.02 -0.04 0.06 -0.02 -0.05 15 6 0.05 0.02 -0.03 -0.03 0.01 -0.01 0.05 0.00 -0.03 16 6 -0.02 0.04 0.06 0.01 0.00 -0.01 -0.02 0.02 0.03 17 6 0.06 -0.00 -0.02 -0.00 0.01 0.02 0.04 -0.00 -0.03 18 6 -0.09 -0.04 -0.06 -0.02 -0.02 -0.03 -0.04 -0.01 -0.01 19 6 -0.02 -0.10 -0.11 -0.02 -0.07 -0.01 0.02 -0.03 -0.05 20 6 -0.09 0.04 0.07 0.02 -0.00 -0.00 -0.07 0.02 0.06 21 6 0.03 0.26 -0.15 0.01 0.01 -0.01 0.01 0.10 -0.07 22 6 0.00 0.32 -0.04 -0.02 -0.00 -0.02 0.01 0.12 -0.02 23 6 -0.01 -0.09 0.02 0.00 -0.02 0.01 -0.00 -0.09 0.01 24 6 0.03 -0.08 0.03 -0.06 -0.02 -0.02 0.04 -0.06 0.03 25 6 -0.00 0.04 -0.02 0.01 -0.03 0.01 -0.00 -0.06 0.02 26 6 -0.03 0.13 0.06 0.04 -0.09 -0.06 0.04 -0.20 -0.16 27 6 -0.02 -0.02 0.11 0.01 0.01 -0.10 0.06 0.03 -0.24 28 6 -0.01 -0.04 0.01 0.02 0.03 -0.00 -0.01 0.05 -0.02 29 6 0.03 -0.09 -0.06 -0.04 0.08 0.07 -0.05 0.18 0.17 30 6 0.02 0.06 -0.13 -0.01 -0.03 0.12 -0.07 -0.05 0.26 31 6 0.00 -0.07 0.03 -0.00 0.08 -0.04 0.00 0.19 -0.08 32 1 0.01 -0.00 0.02 -0.00 -0.00 -0.03 0.00 0.00 0.04 33 1 -0.19 0.01 0.01 -0.69 -0.03 -0.22 0.35 0.03 0.15 34 1 -0.04 0.04 0.07 0.02 0.00 -0.01 -0.06 0.02 0.05 35 1 -0.19 -0.10 -0.01 -0.01 -0.03 -0.05 -0.08 -0.03 0.03 36 1 0.14 0.30 -0.41 0.15 0.01 0.04 -0.01 0.12 -0.19 37 1 -0.10 -0.07 0.03 0.15 -0.04 0.02 -0.11 -0.12 -0.06 38 1 -0.00 0.14 0.00 -0.01 -0.10 -0.04 0.06 -0.21 -0.10 39 1 0.01 -0.06 0.08 -0.05 0.03 -0.10 0.09 0.07 -0.20 40 1 0.04 -0.09 -0.01 -0.08 0.08 0.04 -0.01 0.19 0.14 41 1 0.03 0.10 -0.09 -0.04 -0.04 0.10 -0.04 -0.07 0.24 42 1 -0.10 -0.00 -0.10 -0.04 0.01 0.13 -0.01 -0.02 -0.13 43 1 0.04 0.07 -0.01 -0.17 -0.00 0.15 0.09 0.01 -0.12 46 47 48 A A A Frequencies -- 672.3351 691.2261 698.1048 Red. masses -- 3.5040 3.5223 5.7788 Frc consts -- 0.9332 0.9916 1.6593 IR Inten -- 5.3922 35.6819 33.7792 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.02 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.01 5 1 0.01 -0.01 -0.04 -0.00 0.01 0.00 -0.05 0.05 0.04 6 7 0.03 0.00 0.01 0.25 0.01 0.07 0.00 0.01 0.04 7 7 -0.03 0.00 -0.01 0.22 0.01 0.06 0.00 0.01 0.03 8 7 0.06 0.00 0.01 -0.07 -0.00 -0.02 -0.01 -0.01 -0.03 9 7 -0.19 -0.02 -0.06 0.00 0.00 0.00 0.06 -0.02 0.00 10 7 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.00 0.00 -0.26 -0.01 -0.06 -0.02 0.01 0.03 12 6 -0.04 -0.00 -0.01 -0.11 -0.00 -0.02 -0.01 -0.01 0.03 13 6 -0.03 -0.01 -0.02 -0.00 -0.01 -0.01 0.11 -0.01 -0.09 14 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.07 -0.03 -0.00 15 6 -0.05 0.00 0.04 0.02 -0.00 -0.01 -0.26 0.01 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.09 0.02 -0.04 17 6 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.09 -0.00 0.07 18 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.08 0.02 -0.07 19 6 -0.03 0.01 0.02 0.01 0.00 -0.00 -0.11 0.05 0.10 20 6 0.05 -0.00 -0.05 -0.01 0.00 0.01 0.25 -0.03 -0.24 21 6 0.05 -0.00 0.02 -0.00 -0.00 0.00 -0.02 0.09 -0.09 22 6 0.08 -0.02 0.01 -0.00 -0.00 0.00 -0.02 0.09 -0.06 23 6 -0.04 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.05 0.01 24 6 0.32 0.01 0.08 -0.01 0.00 -0.00 -0.07 -0.04 -0.03 25 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 -0.10 -0.01 -0.02 0.00 0.00 0.00 0.03 0.01 0.01 27 6 0.07 0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.10 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.06 0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.02 30 6 -0.08 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.00 0.03 31 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.02 -0.00 -0.00 -0.79 -0.03 -0.20 -0.04 0.00 0.02 33 1 -0.14 -0.00 -0.03 -0.35 -0.00 -0.07 -0.02 0.01 0.06 34 1 0.08 -0.01 -0.06 -0.02 0.00 0.02 0.53 0.01 -0.33 35 1 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.02 -0.01 36 1 -0.16 0.00 -0.02 -0.01 -0.00 0.00 -0.13 0.10 -0.23 37 1 -0.67 -0.02 -0.17 0.01 0.00 0.00 0.12 -0.06 0.02 38 1 0.10 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.01 39 1 0.33 0.03 0.08 -0.01 -0.00 -0.00 -0.09 0.00 -0.02 40 1 0.32 0.03 0.08 -0.00 -0.00 -0.00 -0.09 0.00 0.01 41 1 0.08 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.04 42 1 -0.02 -0.02 0.02 -0.00 -0.01 -0.04 0.10 -0.01 -0.12 43 1 -0.07 -0.02 0.00 0.02 0.00 -0.01 0.14 0.01 -0.09 49 50 51 A A A Frequencies -- 740.6496 744.6232 761.6139 Red. masses -- 6.2667 3.1355 6.6154 Frc consts -- 2.0254 1.0243 2.2609 IR Inten -- 112.7532 4.6249 35.5440 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.07 -0.00 0.01 0.01 0.00 -0.01 -0.02 2 9 -0.07 -0.04 -0.08 -0.01 -0.01 -0.01 -0.09 -0.05 -0.11 3 9 -0.07 -0.07 -0.06 -0.01 -0.01 -0.01 -0.17 -0.15 -0.16 4 8 -0.00 -0.08 -0.07 0.00 -0.01 -0.01 0.03 0.03 0.03 5 1 0.01 -0.13 -0.10 0.00 -0.02 -0.01 0.04 -0.04 -0.04 6 7 0.02 -0.03 -0.10 0.00 -0.00 -0.01 -0.02 0.02 0.07 7 7 0.04 -0.03 -0.07 0.00 -0.00 -0.01 -0.04 0.03 0.03 8 7 -0.08 0.02 0.07 -0.00 0.00 0.01 0.11 -0.01 -0.03 9 7 0.03 -0.11 -0.14 -0.02 -0.02 -0.03 0.01 0.02 0.04 10 7 0.01 -0.02 -0.06 0.02 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.02 -0.04 -0.09 0.00 -0.00 -0.01 -0.01 0.02 0.05 12 6 0.03 0.04 -0.07 0.00 0.01 -0.01 -0.02 -0.02 0.05 13 6 -0.08 0.04 0.31 -0.03 -0.00 0.03 -0.13 -0.08 -0.24 14 6 -0.02 -0.05 0.16 -0.00 -0.01 0.02 -0.00 0.02 -0.07 15 6 0.11 0.02 0.08 0.03 0.01 0.00 0.19 0.13 0.08 16 6 0.06 0.11 0.08 0.01 0.02 0.01 0.12 0.28 0.15 17 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 18 6 0.04 0.01 0.04 0.01 0.00 0.01 0.10 -0.02 0.11 19 6 0.03 0.05 0.02 0.01 0.01 0.00 0.08 -0.06 0.08 20 6 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.03 -0.00 0.07 21 6 0.00 0.23 -0.00 0.02 0.03 0.01 -0.00 -0.04 -0.01 22 6 0.06 0.03 -0.13 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 23 6 -0.02 -0.05 0.00 0.06 -0.00 0.02 -0.00 0.01 0.01 24 6 0.01 -0.03 -0.09 0.09 -0.00 0.01 -0.03 0.01 0.02 25 6 0.07 -0.02 -0.03 -0.23 -0.02 -0.06 0.01 0.01 0.02 26 6 -0.04 0.05 0.03 0.09 0.01 0.03 0.00 -0.02 -0.01 27 6 0.02 0.05 0.05 -0.12 -0.01 -0.02 0.01 -0.02 -0.01 28 6 -0.07 0.01 0.01 0.23 0.02 0.06 -0.01 -0.01 -0.01 29 6 0.02 -0.01 0.07 -0.12 -0.01 -0.02 0.01 0.01 -0.02 30 6 -0.05 -0.04 0.06 0.11 0.01 0.03 -0.00 0.02 -0.02 31 6 0.03 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 0.01 0.02 32 1 -0.00 -0.01 -0.09 0.00 -0.00 -0.01 0.01 -0.01 0.05 33 1 0.13 -0.01 -0.13 0.00 -0.00 -0.02 -0.19 0.02 0.07 34 1 0.12 0.11 0.13 0.01 0.02 0.03 0.27 0.27 0.36 35 1 0.04 0.06 0.06 0.01 0.01 0.01 0.15 0.13 0.17 36 1 0.19 0.23 -0.01 -0.02 0.03 0.00 -0.17 -0.04 0.02 37 1 0.13 -0.07 0.01 -0.58 -0.01 -0.14 0.04 0.01 0.02 38 1 -0.14 0.03 0.09 0.42 0.04 0.10 -0.02 -0.02 -0.04 39 1 0.05 0.05 0.05 -0.21 -0.01 -0.04 0.00 -0.02 -0.00 40 1 0.07 -0.00 0.06 -0.24 -0.02 -0.05 0.00 0.01 -0.01 41 1 -0.12 0.01 0.09 0.37 0.03 0.10 -0.02 -0.01 -0.05 42 1 -0.26 0.09 0.24 -0.05 0.01 0.03 -0.09 -0.10 -0.19 43 1 0.05 0.17 0.32 -0.01 0.02 0.04 -0.18 -0.07 -0.19 52 53 54 A A A Frequencies -- 786.5602 806.3766 812.7342 Red. masses -- 6.9902 1.8192 3.0655 Frc consts -- 2.5480 0.6970 1.1930 IR Inten -- 16.9505 78.3665 152.1254 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.01 -0.00 0.00 0.02 0.00 2 9 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.02 0.02 -0.00 -0.06 -0.06 5 1 0.01 0.04 -0.00 -0.00 0.02 0.01 0.01 -0.10 -0.07 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.02 -0.02 0.01 0.05 7 7 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.00 -0.02 -0.02 0.00 0.01 0.07 -0.01 -0.04 9 7 -0.02 0.15 0.04 -0.04 0.02 0.01 0.02 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.03 12 6 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.01 0.03 0.05 -0.01 -0.09 -0.15 14 6 -0.01 0.01 -0.01 -0.01 0.00 -0.04 0.00 -0.01 0.12 15 6 0.00 0.01 -0.02 -0.01 0.02 -0.00 0.04 -0.06 0.01 16 6 -0.00 -0.00 -0.01 -0.01 0.02 0.01 0.04 -0.05 -0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 18 6 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.05 0.02 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.06 -0.03 20 6 -0.00 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.13 0.04 -0.02 -0.05 -0.06 -0.01 0.17 0.14 22 6 -0.02 0.03 0.09 0.04 0.03 0.02 0.00 -0.08 -0.03 23 6 0.00 -0.09 -0.06 -0.16 -0.02 -0.04 -0.10 0.05 -0.01 24 6 0.05 -0.05 -0.13 0.11 -0.01 0.04 0.05 0.03 0.00 25 6 0.04 -0.07 -0.19 -0.05 -0.00 -0.01 -0.02 -0.00 -0.01 26 6 -0.02 0.32 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 27 6 -0.02 0.25 -0.02 -0.03 -0.01 -0.01 -0.02 0.01 -0.00 28 6 -0.03 0.04 0.12 0.06 0.00 0.01 0.03 0.01 0.01 29 6 -0.02 -0.20 0.14 -0.04 0.01 -0.01 -0.02 -0.02 -0.00 30 6 -0.03 -0.22 0.19 -0.01 0.01 -0.01 -0.01 -0.02 0.01 31 6 0.03 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.02 33 1 -0.05 -0.00 0.03 0.06 -0.01 -0.02 -0.18 0.02 0.05 34 1 -0.08 -0.00 0.05 0.11 0.02 -0.04 -0.34 -0.05 0.14 35 1 0.05 0.00 -0.03 -0.02 0.01 0.05 0.05 -0.02 -0.15 36 1 -0.07 -0.13 0.04 0.20 -0.05 -0.05 -0.31 0.17 0.20 37 1 0.03 -0.02 0.05 0.84 -0.00 0.21 0.53 0.07 0.15 38 1 -0.09 0.28 0.27 0.19 0.01 0.03 0.08 0.01 0.05 39 1 0.01 0.11 -0.14 0.07 -0.00 0.01 0.03 0.01 0.01 40 1 0.02 -0.18 -0.02 0.10 0.02 0.03 0.07 -0.01 0.00 41 1 -0.08 0.05 0.42 0.23 0.02 0.04 0.12 -0.01 0.04 42 1 0.06 -0.03 -0.05 0.04 0.02 0.06 -0.09 -0.06 -0.23 43 1 -0.03 -0.05 -0.09 -0.03 -0.01 0.04 0.12 0.03 -0.15 55 56 57 A A A Frequencies -- 845.6054 848.1458 858.3879 Red. masses -- 1.4914 1.3467 2.1616 Frc consts -- 0.6283 0.5708 0.9384 IR Inten -- 51.6814 13.4346 725.0605 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 -0.04 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 4 8 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.07 -0.01 5 1 -0.00 0.02 0.05 0.00 -0.01 -0.00 -0.00 -0.12 -0.03 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 13 6 -0.04 -0.03 -0.01 0.01 0.00 -0.00 0.07 0.02 -0.01 14 6 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.04 0.02 0.01 15 6 0.04 -0.01 -0.04 -0.00 0.01 -0.00 -0.04 0.06 -0.06 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.00 0.00 0.01 -0.05 17 6 0.04 0.00 -0.03 -0.00 -0.00 0.00 -0.08 -0.02 0.05 18 6 0.01 0.02 -0.03 0.01 -0.00 0.00 0.15 -0.03 -0.07 19 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.04 0.02 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.03 21 6 0.00 0.03 0.03 -0.01 0.01 -0.00 -0.04 0.06 0.01 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.02 -0.03 0.02 23 6 -0.01 0.02 0.02 0.01 0.00 0.02 -0.02 0.05 0.10 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.01 0.04 25 6 0.00 0.00 -0.00 0.06 0.00 0.01 -0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.01 0.02 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.02 0.03 -0.03 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 0.01 29 6 0.00 -0.02 0.00 0.04 -0.00 0.01 -0.00 -0.04 -0.00 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.01 -0.04 0.01 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.08 0.01 -0.01 0.00 -0.00 0.00 0.06 -0.00 0.02 34 1 0.76 -0.03 -0.55 -0.02 0.00 0.02 -0.13 0.01 0.10 35 1 -0.15 0.03 0.14 -0.01 -0.00 0.02 -0.53 -0.01 0.64 36 1 -0.07 0.03 0.06 0.03 0.00 0.01 0.24 0.04 0.13 37 1 0.01 0.04 0.04 -0.01 0.01 0.03 -0.10 0.09 0.14 38 1 0.01 0.01 0.01 0.63 0.06 0.15 -0.07 0.02 -0.00 39 1 0.02 0.00 -0.02 0.60 0.05 0.14 -0.05 -0.00 -0.07 40 1 0.00 -0.02 -0.02 -0.28 -0.03 -0.07 0.06 -0.03 -0.02 41 1 -0.01 -0.01 0.01 -0.28 -0.02 -0.06 0.04 -0.03 0.02 42 1 -0.08 -0.02 -0.03 0.02 0.00 -0.00 0.11 0.01 -0.04 43 1 0.00 0.02 -0.00 0.01 -0.00 -0.00 0.07 0.01 -0.02 58 59 60 A A A Frequencies -- 862.3889 865.8678 872.0658 Red. masses -- 1.4891 2.2793 1.6393 Frc consts -- 0.6525 1.0068 0.7345 IR Inten -- 27.5494 210.1402 26.9444 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.01 0.01 0.02 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 4 8 -0.00 -0.02 -0.00 -0.02 -0.10 -0.01 0.00 0.01 0.00 5 1 0.00 -0.04 0.01 -0.01 -0.19 0.02 0.00 0.02 0.00 6 7 0.04 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.04 -0.00 0.01 -0.03 -0.00 -0.02 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.06 -0.01 0.02 -0.00 0.00 -0.00 13 6 0.02 0.00 -0.01 0.13 0.07 -0.01 -0.01 -0.00 0.00 14 6 -0.02 0.00 -0.00 -0.09 0.04 0.00 0.01 -0.00 -0.00 15 6 -0.00 0.01 -0.01 -0.06 0.07 -0.06 0.00 -0.01 0.01 16 6 -0.01 0.01 0.01 -0.04 0.04 -0.01 0.00 -0.00 0.00 17 6 0.02 -0.00 -0.01 0.04 -0.01 -0.05 -0.00 0.00 0.00 18 6 -0.02 -0.01 0.03 -0.06 -0.05 0.12 -0.00 0.00 -0.01 19 6 0.01 -0.01 0.00 0.02 -0.05 0.02 -0.00 0.00 -0.00 20 6 0.01 0.00 -0.00 0.05 0.02 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.02 0.02 -0.04 0.05 0.01 0.00 -0.01 -0.00 22 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 23 6 -0.00 0.01 0.01 -0.01 0.03 0.06 0.04 -0.01 0.01 24 6 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.08 -0.00 -0.02 25 6 0.00 0.00 0.00 0.01 0.00 0.01 0.12 0.01 0.03 26 6 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.00 -0.01 27 6 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.02 29 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.11 -0.01 -0.03 30 6 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 32 1 0.12 -0.00 0.03 -0.04 0.02 0.00 0.00 -0.00 -0.00 33 1 0.92 0.01 0.21 -0.29 -0.02 -0.06 0.00 0.00 0.00 34 1 0.08 0.01 -0.04 0.18 0.04 -0.06 -0.01 -0.00 0.00 35 1 0.14 0.00 -0.13 0.56 -0.00 -0.47 -0.02 0.00 0.01 36 1 -0.01 0.02 0.03 0.25 0.04 0.12 -0.02 -0.00 -0.02 37 1 -0.01 0.02 0.02 -0.10 0.05 0.07 -0.12 -0.01 -0.03 38 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.16 0.01 0.04 39 1 -0.00 0.00 -0.01 -0.02 0.00 -0.03 0.18 0.02 0.05 40 1 0.01 -0.01 -0.01 0.07 -0.01 -0.00 0.71 0.06 0.17 41 1 0.01 -0.01 0.01 0.05 -0.02 0.02 0.55 0.05 0.13 42 1 0.03 0.00 -0.02 0.27 0.03 -0.00 -0.02 -0.00 0.00 43 1 0.00 0.00 0.00 0.06 -0.04 -0.06 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 894.5720 896.4532 903.1584 Red. masses -- 3.0300 1.4270 2.1936 Frc consts -- 1.4287 0.6756 1.0542 IR Inten -- 245.8116 10.1203 24.6005 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.09 0.00 -0.00 -0.01 0.01 -0.00 -0.03 2 9 -0.00 -0.00 0.00 -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 0.01 0.01 0.02 4 8 0.01 0.02 0.01 -0.00 0.00 0.00 0.02 0.11 0.01 5 1 -0.03 0.19 -0.03 -0.01 0.03 -0.00 0.05 -0.02 0.01 6 7 -0.01 -0.01 -0.03 0.03 -0.00 0.00 -0.00 0.00 0.02 7 7 -0.00 -0.01 -0.01 0.03 -0.00 0.01 0.00 0.03 -0.02 8 7 -0.03 0.01 0.03 0.00 0.00 0.01 0.02 -0.01 -0.01 9 7 0.01 -0.06 0.04 0.00 -0.01 0.00 -0.02 -0.04 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.05 -0.01 -0.00 -0.17 -0.01 -0.05 0.00 0.01 0.00 12 6 0.01 0.02 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 13 6 -0.09 -0.01 0.07 -0.01 0.01 0.01 -0.01 -0.08 -0.02 14 6 0.11 -0.03 -0.07 0.02 -0.00 -0.01 -0.02 -0.05 0.04 15 6 -0.03 0.01 0.02 -0.00 -0.00 0.00 0.04 -0.05 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.04 -0.03 0.03 17 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 18 6 -0.03 -0.00 0.03 -0.00 0.00 0.00 -0.05 0.05 -0.02 19 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 20 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.04 -0.02 21 6 0.12 0.01 -0.05 0.01 0.00 -0.01 -0.14 -0.02 -0.09 22 6 -0.04 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.01 0.01 23 6 -0.06 0.07 0.20 -0.01 0.01 0.03 -0.01 0.04 0.08 24 6 -0.04 0.02 0.12 -0.00 0.00 0.02 -0.01 0.01 0.05 25 6 -0.02 0.02 0.04 -0.00 0.00 0.01 -0.00 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.01 -0.00 0.00 0.02 -0.01 27 6 0.02 0.06 -0.08 0.00 0.01 -0.01 0.01 0.02 -0.03 28 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.04 -0.00 30 6 0.00 -0.07 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.26 -0.00 -0.07 0.93 0.04 0.24 -0.00 -0.03 -0.02 33 1 0.01 0.01 -0.03 -0.13 -0.00 -0.04 -0.01 0.01 0.02 34 1 -0.15 -0.01 0.08 -0.02 -0.00 0.01 -0.01 -0.03 0.03 35 1 0.19 -0.00 -0.18 0.02 0.00 -0.02 0.06 0.03 -0.14 36 1 -0.55 0.03 -0.27 -0.05 0.00 -0.04 0.87 -0.03 0.01 37 1 0.02 0.16 0.35 -0.00 0.02 0.05 -0.16 0.07 0.09 38 1 -0.02 0.05 0.01 -0.00 0.01 0.00 -0.01 0.02 0.00 39 1 0.01 0.00 -0.13 0.00 0.00 -0.02 -0.02 0.00 -0.06 40 1 0.02 -0.08 -0.09 0.00 -0.01 -0.01 0.01 -0.03 -0.04 41 1 0.00 -0.07 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 42 1 -0.18 0.00 0.11 -0.01 0.00 0.03 -0.17 -0.02 -0.14 43 1 -0.09 0.03 0.10 -0.01 -0.00 0.00 0.11 0.08 0.02 64 65 66 A A A Frequencies -- 925.3758 940.0522 972.7694 Red. masses -- 3.9586 4.4828 6.5359 Frc consts -- 1.9972 2.3340 3.6440 IR Inten -- 732.7609 80.0869 11.9566 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.02 0.01 -0.07 0.00 -0.00 -0.00 2 9 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 -0.01 -0.00 -0.01 3 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.10 0.00 -0.02 -0.07 -0.01 -0.00 -0.00 0.00 5 1 -0.06 -0.03 0.09 -0.03 -0.04 -0.01 0.01 -0.07 -0.00 6 7 0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.08 0.37 0.26 7 7 -0.00 -0.07 0.04 -0.00 -0.05 0.03 0.05 -0.13 -0.19 8 7 -0.01 0.03 -0.00 0.01 0.02 -0.01 -0.02 -0.16 0.04 9 7 -0.02 -0.12 0.07 0.01 0.18 -0.07 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.07 0.11 -0.28 12 6 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 0.01 0.19 -0.03 -0.01 0.13 -0.05 0.02 -0.02 0.06 14 6 -0.04 0.09 -0.14 -0.03 0.05 0.01 -0.04 0.02 -0.04 15 6 0.10 -0.10 0.10 0.07 -0.06 0.05 0.01 -0.01 0.01 16 6 0.07 -0.01 0.09 0.05 -0.08 0.07 0.01 -0.00 0.01 17 6 0.03 0.02 0.04 0.03 0.01 0.03 0.01 0.00 0.01 18 6 -0.04 0.07 -0.08 -0.05 0.10 -0.05 -0.01 0.01 -0.01 19 6 -0.00 0.05 -0.01 0.00 0.06 -0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.00 21 6 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.03 -0.01 -0.00 22 6 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.01 23 6 0.03 0.13 -0.12 -0.06 -0.21 0.28 -0.00 -0.00 0.01 24 6 -0.03 0.04 0.11 0.03 -0.02 -0.12 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 0.01 -0.02 -0.06 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.01 0.06 -0.06 -0.00 -0.06 0.06 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 0.00 0.03 -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 -0.05 0.08 0.04 -0.04 0.06 0.03 0.14 -0.16 -0.41 33 1 0.01 -0.04 -0.05 0.02 -0.04 -0.02 0.04 -0.44 -0.29 34 1 0.05 -0.01 0.09 0.05 -0.08 0.07 0.02 -0.00 0.02 35 1 -0.18 0.03 0.02 -0.07 0.09 -0.04 -0.02 0.01 0.00 36 1 0.11 0.00 0.05 0.03 -0.01 0.07 -0.12 -0.01 -0.03 37 1 0.04 0.04 -0.26 -0.14 -0.03 0.55 0.01 -0.00 0.01 38 1 0.01 0.05 -0.04 -0.01 -0.06 0.08 -0.00 0.00 -0.00 39 1 0.04 0.02 -0.09 -0.07 -0.02 0.08 0.01 0.00 -0.00 40 1 0.03 -0.08 -0.07 -0.03 0.07 0.05 0.00 -0.00 -0.00 41 1 -0.00 -0.04 0.02 -0.00 0.04 -0.01 -0.00 -0.00 -0.00 42 1 0.46 0.04 0.31 0.34 0.02 0.21 0.04 -0.01 -0.05 43 1 -0.38 -0.30 -0.14 -0.27 -0.23 -0.16 -0.05 0.03 0.15 67 68 69 A A A Frequencies -- 978.2676 995.2641 999.1633 Red. masses -- 1.3415 3.0634 1.3309 Frc consts -- 0.7564 1.7878 0.7828 IR Inten -- 0.8934 283.3573 0.2114 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.12 0.56 0.03 0.00 -0.01 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.05 0.01 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.12 0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.04 0.03 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 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 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.18 0.08 -0.07 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.25 -0.03 0.13 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.03 0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.04 -0.00 -0.06 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.04 0.04 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.05 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.11 0.02 -0.01 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.03 -0.00 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.01 26 6 0.11 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.00 0.00 0.01 0.00 0.11 0.01 0.03 30 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.10 0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.04 -0.04 -0.03 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.12 -0.00 -0.10 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.11 -0.02 -0.04 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.37 0.01 0.06 -0.01 -0.00 -0.00 37 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.05 -0.01 -0.00 -0.00 38 1 -0.64 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.00 39 1 0.71 0.06 0.17 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.62 -0.05 -0.15 41 1 0.02 -0.00 0.00 0.02 0.00 0.00 0.72 0.05 0.17 42 1 0.00 -0.00 0.00 0.10 -0.04 0.30 -0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.27 -0.23 -0.26 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1021.6175 1025.7707 1033.2178 Red. masses -- 3.5768 4.1803 2.9527 Frc consts -- 2.1995 2.5915 1.8572 IR Inten -- 370.1699 1075.9812 4.8424 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.04 0.04 0.03 0.00 0.00 0.00 4 8 -0.01 0.11 -0.00 0.00 0.09 0.00 0.00 0.01 0.00 5 1 0.08 -0.24 -0.11 0.05 -0.16 0.10 0.01 -0.02 0.01 6 7 0.00 0.03 -0.00 0.00 0.03 -0.01 0.00 0.01 -0.00 7 7 -0.01 -0.14 0.05 -0.01 -0.15 0.05 -0.00 -0.03 0.01 8 7 0.03 0.05 -0.01 0.01 0.05 -0.01 -0.00 0.01 0.00 9 7 0.01 -0.08 -0.03 0.00 -0.01 -0.02 -0.00 -0.02 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 11 6 0.01 0.00 -0.02 0.01 -0.00 -0.03 0.00 -0.00 -0.01 12 6 -0.01 0.03 0.00 -0.01 0.06 0.01 -0.00 0.02 0.00 13 6 0.04 0.07 -0.07 0.04 0.04 -0.05 0.01 -0.01 0.00 14 6 -0.14 -0.14 0.23 -0.10 -0.10 0.03 -0.01 -0.00 -0.03 15 6 -0.01 0.07 -0.08 0.07 -0.14 0.06 0.01 -0.02 0.01 16 6 0.02 -0.12 0.04 -0.07 0.25 -0.06 -0.00 0.02 -0.00 17 6 0.02 0.00 0.02 -0.05 -0.00 -0.05 -0.00 -0.00 -0.00 18 6 -0.01 0.09 -0.03 0.07 -0.21 0.06 0.00 -0.02 0.00 19 6 0.01 -0.03 0.01 -0.02 0.11 -0.03 -0.00 0.01 -0.00 20 6 0.02 0.06 0.03 -0.07 -0.11 -0.05 -0.01 -0.01 -0.01 21 6 0.08 -0.07 -0.05 0.02 0.00 0.02 -0.00 0.00 0.00 22 6 -0.01 0.09 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 23 6 0.00 0.06 -0.02 -0.01 -0.03 0.05 -0.00 0.03 0.01 24 6 -0.00 -0.03 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.03 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.00 0.20 -0.05 27 6 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.18 0.09 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 29 6 -0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.20 -0.05 30 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.18 0.09 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 -0.04 0.15 0.05 -0.03 0.17 0.05 -0.00 0.03 0.01 33 1 -0.01 0.06 0.03 -0.02 0.10 0.05 -0.01 0.03 0.02 34 1 0.13 -0.12 0.13 -0.11 0.27 -0.38 -0.01 0.03 -0.03 35 1 -0.01 0.22 0.07 -0.12 -0.52 0.02 -0.01 -0.05 -0.01 36 1 -0.25 -0.02 -0.58 -0.04 0.02 -0.17 0.01 0.00 0.01 37 1 0.03 0.08 -0.00 -0.03 0.01 0.12 -0.01 0.06 0.04 38 1 0.00 0.01 -0.01 -0.02 -0.04 0.07 0.06 0.25 -0.36 39 1 0.00 -0.01 -0.01 -0.01 0.06 0.02 0.06 -0.43 -0.10 40 1 0.00 0.01 0.01 -0.01 -0.04 0.03 0.07 0.26 -0.35 41 1 0.00 -0.02 -0.01 -0.01 0.06 0.02 0.05 -0.45 -0.11 42 1 0.17 0.01 0.13 0.06 0.02 0.09 -0.02 0.00 -0.01 43 1 0.08 -0.16 -0.29 0.03 -0.13 -0.19 0.02 0.01 0.01 73 74 75 A A A Frequencies -- 1035.2874 1092.1091 1148.4745 Red. masses -- 3.9834 2.3472 1.4015 Frc consts -- 2.5155 1.6494 1.0892 IR Inten -- 71.2936 43.5160 10.6480 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 0.01 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 0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.02 0.08 0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.06 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.30 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.05 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.04 -0.02 -0.01 -0.13 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 -0.02 0.04 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.27 -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 13 6 -0.03 0.13 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.02 -0.06 0.14 0.01 0.01 -0.07 -0.00 0.01 0.01 15 6 0.02 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.03 0.06 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.04 -0.04 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.01 0.05 -0.01 -0.02 0.05 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.02 0.01 0.01 0.13 -0.03 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.09 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.08 -0.15 -0.01 -0.04 0.06 26 6 -0.00 0.02 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.02 0.01 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.05 0.02 29 6 -0.00 0.02 -0.00 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.02 0.01 0.01 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 0.02 -0.00 32 1 0.01 -0.31 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.05 -0.43 -0.23 -0.00 0.01 0.00 -0.00 0.00 0.00 34 1 -0.04 0.06 -0.14 -0.00 0.01 0.01 -0.01 0.00 -0.02 35 1 -0.04 -0.14 0.03 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.07 -0.01 -0.34 0.01 -0.02 0.01 -0.01 0.00 0.02 37 1 -0.00 0.05 0.05 -0.15 0.59 0.55 -0.01 -0.00 -0.00 38 1 0.00 0.02 -0.02 -0.09 -0.09 0.30 -0.08 0.02 0.35 39 1 0.01 -0.04 -0.01 -0.00 -0.03 0.05 0.10 -0.28 -0.34 40 1 0.01 0.02 -0.02 -0.06 0.05 0.23 -0.12 -0.04 0.51 41 1 0.00 -0.04 -0.01 -0.02 0.16 0.03 0.13 -0.41 -0.41 42 1 0.25 0.03 0.26 -0.02 0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.25 -0.16 -0.07 -0.02 0.02 0.05 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1161.4580 1166.6928 1169.6335 Red. masses -- 2.2524 1.9395 2.2894 Frc consts -- 1.7902 1.5554 1.8454 IR Inten -- 62.4974 63.8442 248.4703 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 -0.02 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.02 0.00 5 1 -0.05 0.17 0.03 -0.01 0.02 0.00 0.02 -0.09 0.05 6 7 0.00 0.00 -0.03 0.01 -0.12 -0.01 0.00 -0.00 0.00 7 7 0.00 0.03 -0.03 0.01 0.00 -0.03 -0.00 -0.00 0.00 8 7 -0.01 -0.10 0.08 0.01 -0.03 -0.05 -0.00 0.01 -0.01 9 7 0.01 -0.03 -0.02 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 0.01 -0.03 -0.01 0.02 0.19 -0.10 -0.00 0.00 0.00 12 6 -0.01 0.14 0.01 -0.02 -0.09 0.08 0.00 -0.02 0.00 13 6 -0.02 -0.04 -0.03 -0.01 -0.00 0.04 0.01 0.01 0.01 14 6 -0.03 0.15 0.13 0.00 0.03 0.01 -0.02 -0.04 -0.04 15 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.04 -0.01 0.05 16 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.05 -0.03 17 6 0.01 0.02 0.01 0.00 0.00 0.00 0.05 0.04 0.06 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.05 -0.01 -0.06 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.01 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.17 0.12 0.17 21 6 0.02 -0.08 -0.05 0.01 -0.01 -0.01 0.00 0.01 -0.00 22 6 -0.00 0.06 -0.01 -0.00 0.01 -0.00 0.00 0.01 -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 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.01 -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 0.02 -0.12 -0.06 -0.05 0.65 0.09 -0.00 0.02 0.01 33 1 -0.03 0.22 0.11 -0.14 0.24 0.63 -0.00 -0.02 0.00 34 1 -0.16 0.01 -0.27 -0.02 0.00 -0.03 -0.37 -0.03 -0.53 35 1 -0.03 -0.11 -0.02 0.01 0.01 0.01 -0.25 -0.53 -0.26 36 1 0.01 -0.06 -0.28 -0.00 -0.01 -0.04 -0.04 -0.01 0.19 37 1 -0.01 0.02 0.04 -0.00 0.01 0.01 0.01 -0.01 -0.04 38 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.04 39 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 40 1 0.01 -0.00 -0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 42 1 0.42 -0.08 -0.51 -0.00 0.00 0.01 0.01 0.01 0.05 43 1 -0.26 0.08 0.25 -0.04 0.03 0.10 0.03 0.01 -0.01 79 80 81 A A A Frequencies -- 1207.8639 1210.9234 1229.9441 Red. masses -- 1.4188 1.7754 2.4702 Frc consts -- 1.2196 1.5338 2.2017 IR Inten -- 4.8408 13.8748 104.8239 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 -0.01 -0.01 2 9 0.00 0.00 0.00 0.03 0.02 0.03 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.05 0.01 -0.02 0.01 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 7 7 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.00 8 7 -0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 -0.03 0.01 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 0.05 0.00 -0.00 -0.00 0.02 -0.03 -0.08 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 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 -0.00 0.01 -0.01 0.00 0.02 -0.00 14 6 0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.06 0.03 -0.01 0.03 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.07 -0.02 -0.03 -0.02 18 6 -0.00 0.00 -0.00 -0.07 0.01 -0.08 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.06 0.09 0.05 -0.02 0.01 -0.02 20 6 0.00 -0.00 0.00 0.07 -0.07 0.09 0.00 0.03 0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 22 6 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.03 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.02 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.08 26 6 0.00 0.04 -0.03 0.00 -0.00 0.00 0.03 -0.07 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.08 28 6 0.04 -0.05 -0.14 -0.00 0.00 0.01 -0.06 0.08 0.22 29 6 -0.00 -0.03 0.02 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 -0.00 -0.05 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.10 31 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.03 32 1 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 -0.06 -0.04 33 1 -0.00 0.00 0.00 -0.02 0.08 0.08 -0.02 0.07 0.09 34 1 0.02 0.00 0.02 0.44 0.00 0.63 -0.05 -0.01 -0.07 35 1 -0.00 0.00 -0.00 -0.24 -0.37 -0.20 0.09 0.21 0.07 36 1 -0.00 -0.01 0.02 -0.00 0.01 -0.01 0.02 0.03 -0.09 37 1 -0.02 0.07 0.09 0.01 -0.03 -0.04 0.08 -0.22 -0.29 38 1 0.07 0.09 -0.34 0.00 -0.00 0.00 0.11 -0.02 -0.48 39 1 -0.14 0.51 0.40 0.00 -0.01 -0.01 -0.06 0.14 0.19 40 1 -0.11 -0.12 0.51 -0.00 0.00 0.00 -0.04 0.02 0.18 41 1 0.05 -0.26 -0.14 0.00 -0.00 -0.01 0.12 -0.34 -0.38 42 1 -0.00 0.00 0.00 0.17 -0.02 -0.10 0.10 -0.00 -0.04 43 1 -0.00 0.00 0.00 -0.10 0.00 0.07 -0.10 -0.01 0.05 82 83 84 A A A Frequencies -- 1232.9072 1237.2562 1242.0420 Red. masses -- 2.6942 1.6574 2.5851 Frc consts -- 2.4129 1.4948 2.3497 IR Inten -- 70.6954 65.8140 131.9386 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 0.01 0.01 2 9 0.06 0.06 0.07 -0.02 -0.01 -0.02 0.01 0.01 0.02 3 9 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.01 0.03 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 5 1 0.03 -0.14 0.02 -0.00 0.02 0.00 -0.00 -0.02 -0.01 6 7 0.01 0.02 -0.02 0.01 0.09 -0.07 -0.00 0.05 -0.00 7 7 -0.00 0.02 0.01 -0.02 0.02 0.08 -0.01 -0.03 0.05 8 7 -0.00 -0.04 -0.00 0.02 -0.05 -0.09 0.03 0.05 -0.09 9 7 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.04 10 7 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.00 -0.02 0.01 12 6 -0.00 0.01 0.01 -0.01 -0.04 0.01 0.00 -0.07 -0.01 13 6 -0.00 0.03 0.00 -0.01 0.04 0.05 -0.01 -0.03 0.04 14 6 -0.02 -0.05 -0.03 0.01 -0.05 -0.01 -0.01 0.12 0.04 15 6 0.11 -0.04 0.12 -0.02 0.01 -0.02 0.01 -0.00 0.01 16 6 -0.03 -0.05 -0.03 0.01 0.01 0.01 -0.01 -0.00 -0.02 17 6 -0.12 -0.15 -0.14 0.03 0.04 0.04 -0.03 -0.03 -0.03 18 6 -0.03 -0.03 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 19 6 -0.05 0.08 -0.05 0.00 -0.03 0.00 0.01 0.03 0.01 20 6 0.07 0.08 0.06 -0.02 0.00 -0.02 0.02 -0.03 0.02 21 6 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.09 0.00 22 6 0.00 0.01 -0.01 -0.00 -0.03 0.01 0.01 0.14 -0.02 23 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.02 -0.08 -0.06 24 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.06 25 6 -0.00 0.00 0.02 0.00 -0.01 -0.02 -0.03 0.08 0.12 26 6 -0.01 0.02 0.03 -0.00 0.01 0.01 0.01 -0.03 -0.01 27 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.02 -0.01 28 6 0.02 -0.02 -0.06 0.01 -0.01 -0.03 -0.03 0.04 0.10 29 6 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.04 0.00 30 6 -0.01 0.00 0.03 -0.00 -0.00 0.01 0.00 0.01 -0.00 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.02 -0.15 -0.07 0.09 -0.57 -0.25 0.02 -0.20 -0.06 33 1 -0.04 0.12 0.17 -0.14 0.34 0.60 -0.02 0.03 0.14 34 1 -0.05 -0.06 -0.07 -0.02 0.01 -0.03 0.06 -0.01 0.08 35 1 0.26 0.72 0.23 -0.02 -0.09 -0.02 -0.04 -0.04 -0.02 36 1 -0.02 -0.01 0.10 0.02 0.03 -0.07 -0.07 -0.13 0.27 37 1 -0.01 0.04 0.04 0.02 -0.04 -0.06 -0.11 0.28 0.43 38 1 -0.03 0.00 0.15 -0.02 -0.00 0.08 0.05 0.01 -0.27 39 1 0.02 -0.05 -0.06 0.00 -0.01 -0.01 0.01 -0.01 -0.04 40 1 0.01 -0.00 -0.05 -0.01 -0.00 0.03 0.06 -0.00 -0.23 41 1 -0.04 0.11 0.12 -0.02 0.05 0.05 0.08 -0.29 -0.24 42 1 0.15 0.00 -0.05 0.05 0.02 0.04 -0.25 0.02 0.13 43 1 -0.12 -0.02 0.05 -0.06 -0.02 0.04 0.21 0.04 -0.08 85 86 87 A A A Frequencies -- 1258.6315 1267.2361 1300.4995 Red. masses -- 2.5757 4.0682 1.5540 Frc consts -- 2.4040 3.8492 1.5485 IR Inten -- 31.4040 265.7199 73.5106 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 2 9 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.04 -0.00 0.03 0.03 0.01 0.07 -0.03 0.00 5 1 -0.00 -0.03 -0.02 -0.06 0.42 0.03 -0.13 0.82 0.05 6 7 -0.01 0.02 0.02 0.00 -0.02 -0.00 -0.01 0.01 0.02 7 7 -0.01 -0.03 0.03 0.01 0.02 -0.03 -0.00 -0.02 0.01 8 7 0.02 0.08 -0.08 -0.02 -0.05 0.04 0.01 0.04 -0.06 9 7 0.01 -0.05 -0.02 0.04 -0.16 -0.13 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.02 12 6 0.01 -0.06 -0.02 -0.00 0.04 0.01 0.00 -0.02 -0.01 13 6 -0.01 -0.05 0.03 0.03 0.02 -0.02 0.02 -0.03 0.03 14 6 -0.01 0.17 0.04 -0.02 -0.15 -0.12 -0.13 -0.00 -0.03 15 6 0.03 -0.00 0.03 -0.03 -0.00 -0.03 0.01 -0.02 0.01 16 6 -0.02 -0.00 -0.02 0.02 0.00 0.03 0.01 -0.01 0.02 17 6 -0.03 -0.04 -0.04 0.03 0.04 0.03 -0.01 -0.00 -0.01 18 6 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.02 19 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.01 0.01 20 6 0.02 -0.04 0.03 -0.02 0.05 -0.03 0.01 0.03 0.01 21 6 0.01 -0.07 -0.02 -0.05 -0.05 0.15 0.01 0.03 0.03 22 6 -0.01 0.08 0.02 -0.03 0.22 0.11 -0.01 -0.07 0.01 23 6 -0.03 0.06 0.10 -0.01 -0.07 0.04 0.00 -0.02 -0.02 24 6 -0.02 0.07 0.05 0.01 0.18 -0.07 0.00 0.01 -0.02 25 6 0.04 -0.04 -0.14 -0.01 0.11 -0.02 -0.00 0.01 0.01 26 6 -0.01 0.01 0.02 -0.01 -0.02 0.07 0.00 -0.00 -0.00 27 6 -0.00 -0.02 0.02 0.01 -0.03 -0.03 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.05 0.01 0.03 -0.05 -0.00 -0.00 0.00 29 6 -0.01 0.04 0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 30 6 0.01 -0.03 -0.02 0.00 -0.05 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.00 -0.04 0.01 -0.01 0.08 0.03 -0.02 0.06 0.06 33 1 0.02 -0.06 -0.02 0.00 0.00 -0.04 0.01 -0.04 -0.03 34 1 0.02 -0.01 0.02 -0.02 0.00 -0.00 -0.05 -0.01 -0.05 35 1 -0.04 -0.05 -0.04 0.05 0.11 0.07 0.02 0.10 0.03 36 1 0.00 -0.07 -0.12 -0.05 -0.07 0.36 0.11 0.09 -0.44 37 1 0.14 -0.43 -0.55 0.06 -0.29 -0.23 -0.02 0.05 0.08 38 1 -0.06 -0.05 0.30 -0.07 -0.07 0.35 -0.00 -0.00 -0.00 39 1 -0.01 -0.00 0.04 0.02 -0.07 -0.06 -0.00 0.01 0.00 40 1 -0.06 0.00 0.23 0.01 -0.02 -0.05 0.01 0.00 -0.03 41 1 -0.03 0.12 0.10 0.04 -0.19 -0.10 0.01 -0.03 -0.02 42 1 -0.27 0.01 0.09 0.15 0.00 -0.07 -0.03 -0.00 -0.07 43 1 0.22 0.07 -0.06 -0.14 -0.05 0.05 0.10 0.04 0.03 88 89 90 A A A Frequencies -- 1315.5281 1321.5009 1328.5459 Red. masses -- 2.8265 1.8331 3.2073 Frc consts -- 2.8820 1.8861 3.3353 IR Inten -- 26.5817 47.8817 713.3422 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 4 8 -0.02 0.01 0.00 0.03 -0.01 -0.01 0.00 0.00 -0.01 5 1 0.04 -0.23 -0.01 -0.07 0.43 0.01 -0.00 0.02 0.01 6 7 0.01 0.17 -0.06 0.00 0.03 -0.02 0.01 0.02 -0.02 7 7 0.04 -0.02 -0.18 0.01 -0.00 -0.03 0.01 0.01 -0.02 8 7 0.02 -0.03 -0.08 0.00 -0.01 -0.01 0.00 -0.02 0.02 9 7 0.01 -0.00 -0.02 -0.00 0.02 -0.00 -0.06 -0.03 0.23 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.05 -0.16 0.21 -0.01 -0.03 0.03 -0.00 -0.01 0.01 12 6 -0.01 -0.03 0.04 -0.00 -0.00 0.01 -0.01 -0.00 0.02 13 6 -0.01 0.01 0.04 0.02 0.00 0.00 -0.02 0.01 0.00 14 6 0.04 0.00 -0.01 -0.07 -0.04 0.04 -0.01 -0.02 0.06 15 6 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.01 -0.01 -0.01 16 6 -0.01 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 20 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.03 0.00 21 6 -0.01 0.01 0.02 0.02 -0.04 -0.05 0.02 -0.00 -0.07 22 6 -0.01 -0.01 0.03 0.03 0.08 -0.10 0.05 -0.05 -0.19 23 6 0.00 -0.00 -0.01 -0.01 0.05 0.04 0.01 -0.08 -0.02 24 6 0.00 -0.00 -0.01 -0.01 -0.07 0.05 -0.00 0.19 -0.00 25 6 -0.00 0.02 0.01 0.01 -0.11 0.02 0.02 0.08 -0.12 26 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.01 -0.01 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.04 0.02 -0.00 -0.03 0.02 28 6 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.05 0.02 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.03 -0.01 0.02 0.02 30 6 -0.00 -0.00 0.00 -0.00 0.03 -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 -0.15 0.56 0.55 -0.02 0.07 0.08 -0.01 0.05 0.04 33 1 -0.05 0.09 0.24 -0.02 0.04 0.07 -0.01 0.02 0.05 34 1 0.00 -0.00 0.00 0.02 0.01 0.03 0.01 -0.01 0.02 35 1 -0.01 -0.03 -0.02 0.04 0.08 0.05 -0.00 0.04 0.04 36 1 0.04 0.03 -0.16 -0.18 -0.13 0.73 -0.06 -0.04 0.26 37 1 -0.00 0.01 0.01 0.02 -0.03 -0.08 -0.04 0.02 0.14 38 1 -0.00 -0.00 0.00 0.04 0.05 -0.18 -0.12 -0.12 0.56 39 1 0.00 -0.00 -0.01 0.02 -0.05 -0.05 -0.08 0.26 0.26 40 1 0.01 -0.00 -0.02 -0.03 -0.00 0.13 0.05 0.06 -0.21 41 1 0.00 -0.02 -0.01 -0.04 0.18 0.12 0.07 -0.28 -0.20 42 1 0.03 0.00 0.01 -0.01 0.01 -0.01 0.09 -0.02 0.00 43 1 -0.17 0.03 0.19 0.01 -0.03 -0.02 0.14 -0.01 -0.14 91 92 93 A A A Frequencies -- 1341.0911 1355.0953 1361.3654 Red. masses -- 2.9641 4.6215 2.5706 Frc consts -- 3.1409 5.0000 2.8069 IR Inten -- 8.3529 17.9331 68.5707 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 4 8 0.00 -0.00 -0.00 -0.03 0.02 -0.01 -0.00 -0.01 0.00 5 1 -0.01 0.05 0.01 0.05 -0.36 -0.04 0.00 -0.04 0.00 6 7 0.00 0.01 -0.01 -0.03 -0.03 0.10 0.03 0.03 -0.13 7 7 0.00 0.00 -0.01 -0.01 -0.04 0.03 0.01 0.05 -0.03 8 7 0.00 -0.01 0.01 0.02 0.06 -0.12 -0.02 -0.05 0.15 9 7 -0.02 0.01 0.08 0.00 -0.00 -0.01 0.01 -0.02 -0.02 10 7 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.04 -0.03 12 6 -0.00 -0.00 0.01 0.02 0.01 -0.09 -0.03 -0.02 0.11 13 6 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.02 0.00 -0.05 14 6 -0.01 -0.00 0.03 0.07 0.03 0.03 -0.00 0.07 -0.03 15 6 -0.00 -0.01 -0.00 -0.03 -0.22 -0.02 -0.00 -0.07 0.01 16 6 0.01 -0.00 0.01 0.09 -0.05 0.11 0.03 -0.03 0.05 17 6 -0.00 0.01 -0.01 -0.09 0.24 -0.10 -0.04 0.09 -0.05 18 6 -0.00 -0.01 -0.00 -0.03 -0.18 -0.03 -0.02 -0.07 -0.02 19 6 0.00 -0.00 0.01 0.09 -0.03 0.11 0.05 -0.01 0.06 20 6 -0.00 0.01 -0.00 -0.04 0.25 -0.07 -0.01 0.09 -0.02 21 6 0.01 0.00 -0.04 -0.00 -0.01 -0.00 -0.01 -0.01 0.03 22 6 0.02 -0.03 -0.06 -0.00 0.00 0.01 -0.01 -0.00 0.03 23 6 0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.00 24 6 0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.02 25 6 0.00 0.10 -0.04 -0.00 0.00 0.00 -0.00 -0.06 0.03 26 6 -0.02 -0.05 0.12 -0.00 0.00 0.00 0.00 0.00 -0.02 27 6 0.01 -0.10 -0.02 0.00 -0.00 -0.00 -0.01 0.04 0.02 28 6 -0.00 0.28 -0.09 0.00 -0.00 -0.00 -0.00 -0.02 0.01 29 6 -0.02 -0.05 0.08 -0.00 -0.00 0.00 0.01 0.01 -0.04 30 6 0.03 -0.13 -0.08 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 0.01 0.01 0.01 -0.03 -0.00 -0.01 0.03 -0.01 33 1 -0.01 0.01 0.02 0.03 -0.01 -0.13 -0.03 -0.03 0.13 34 1 0.00 -0.00 0.00 0.12 -0.06 0.13 0.01 -0.03 0.01 35 1 0.00 0.02 0.01 0.05 0.04 0.07 0.00 0.00 0.01 36 1 -0.03 -0.01 0.12 0.03 -0.01 -0.05 0.08 0.03 -0.27 37 1 -0.03 0.09 0.13 0.00 -0.00 -0.01 -0.00 -0.01 0.01 38 1 0.08 0.03 -0.38 -0.00 -0.00 0.01 0.03 0.02 -0.12 39 1 0.09 -0.39 -0.24 -0.00 0.01 0.01 0.03 -0.10 -0.09 40 1 -0.11 -0.13 0.50 0.00 0.00 -0.02 -0.03 -0.02 0.13 41 1 -0.08 0.26 0.24 0.00 -0.01 -0.01 -0.02 0.07 0.06 42 1 0.02 -0.00 0.01 0.06 -0.00 -0.17 -0.17 -0.00 0.27 43 1 0.06 -0.01 -0.06 -0.45 0.08 0.49 0.54 -0.07 -0.55 94 95 96 A A A Frequencies -- 1364.8693 1379.2899 1409.9734 Red. masses -- 2.8548 1.4597 3.3131 Frc consts -- 3.1333 1.6362 3.8807 IR Inten -- 682.7870 28.2094 3.7998 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 -0.00 0.00 -0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 5 1 0.03 -0.17 0.00 0.01 -0.08 -0.00 0.00 0.01 -0.01 6 7 -0.01 -0.02 0.05 -0.01 -0.01 0.02 0.03 0.03 -0.13 7 7 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.04 0.08 0.14 8 7 0.02 0.01 -0.07 0.03 0.00 -0.05 0.00 0.13 -0.04 9 7 -0.01 -0.08 0.07 0.01 0.02 -0.02 -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 0.01 0.01 -0.00 -0.00 0.01 0.05 -0.16 -0.16 12 6 0.01 0.02 -0.03 -0.00 0.01 0.00 -0.05 -0.08 0.21 13 6 -0.04 0.01 0.05 -0.13 0.01 0.10 0.01 -0.03 0.00 14 6 0.04 -0.03 -0.02 0.01 -0.01 -0.04 -0.00 -0.02 0.01 15 6 0.00 0.05 0.00 -0.01 -0.03 -0.01 0.04 -0.00 0.05 16 6 -0.02 -0.00 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.04 17 6 0.01 -0.02 0.02 0.01 0.01 0.01 -0.02 0.03 -0.02 18 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.05 0.06 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.04 -0.04 20 6 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.03 -0.01 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.01 0.01 -0.04 -0.00 0.01 0.01 0.01 0.00 -0.02 23 6 0.00 -0.09 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 24 6 0.01 0.21 -0.06 -0.00 -0.05 0.01 0.00 -0.00 -0.00 25 6 -0.00 -0.15 0.05 -0.00 0.02 -0.00 -0.00 0.00 -0.00 26 6 0.02 0.00 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.00 27 6 -0.03 0.10 0.09 0.01 -0.01 -0.02 0.00 -0.00 -0.00 28 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.03 0.02 -0.13 -0.01 -0.00 0.02 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.03 0.00 -0.00 -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 0.02 0.01 -0.02 0.06 0.03 -0.02 0.34 0.04 33 1 0.02 -0.02 -0.10 0.02 -0.05 -0.08 0.07 -0.42 -0.27 34 1 0.00 -0.01 0.01 0.01 0.02 0.02 0.12 -0.05 0.16 35 1 -0.02 -0.01 -0.00 0.03 0.05 0.02 -0.02 -0.20 -0.06 36 1 0.04 0.01 -0.17 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.02 -0.02 0.11 0.01 -0.00 -0.04 0.00 -0.00 -0.00 38 1 0.06 0.04 -0.29 -0.00 0.00 0.02 -0.00 0.00 0.00 39 1 0.09 -0.34 -0.26 -0.01 0.06 0.04 -0.00 0.00 0.00 40 1 -0.11 -0.09 0.47 0.02 0.02 -0.09 0.00 0.00 -0.01 41 1 -0.06 0.23 0.19 0.01 -0.02 -0.02 -0.00 0.00 0.00 42 1 0.30 -0.04 -0.19 0.62 -0.12 -0.30 0.17 -0.02 -0.40 43 1 0.00 0.07 0.07 0.55 0.12 -0.33 -0.28 0.01 0.27 97 98 99 A A A Frequencies -- 1411.3530 1439.9194 1454.7431 Red. masses -- 3.4379 3.6428 3.0611 Frc consts -- 4.0347 4.4500 3.8168 IR Inten -- 79.8561 287.0297 109.6105 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 -0.02 0.01 -0.02 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.12 0.01 -0.00 0.01 0.05 -0.00 0.02 -0.00 6 7 0.01 0.01 -0.05 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 7 -0.01 0.03 0.05 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.00 0.05 -0.01 0.02 -0.03 -0.05 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.06 -0.06 0.00 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.02 -0.03 0.07 -0.01 0.03 0.02 0.00 -0.01 -0.00 13 6 0.01 -0.02 -0.01 -0.01 0.03 0.05 -0.01 -0.00 0.00 14 6 0.05 0.02 0.04 -0.01 -0.05 -0.02 -0.01 -0.00 0.00 15 6 -0.14 -0.02 -0.16 0.03 0.18 0.03 0.00 -0.00 0.00 16 6 0.08 0.11 0.10 0.07 -0.06 0.09 0.01 0.00 0.01 17 6 0.10 -0.09 0.11 -0.12 -0.12 -0.13 -0.01 -0.01 -0.01 18 6 -0.13 -0.13 -0.14 -0.05 0.06 -0.06 0.00 0.01 0.00 19 6 0.06 0.12 0.06 0.18 -0.03 0.21 0.00 -0.00 0.01 20 6 0.04 -0.10 0.06 -0.13 -0.04 -0.14 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 24 6 -0.00 0.01 0.00 -0.01 -0.00 0.02 -0.00 -0.11 0.02 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.12 -0.05 26 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.04 -0.08 -0.16 27 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.04 0.03 0.16 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.12 -0.06 29 6 0.00 0.00 -0.01 -0.00 0.01 0.01 0.04 -0.09 -0.14 30 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.00 0.12 0.01 -0.01 0.08 0.02 -0.00 -0.01 -0.00 33 1 0.03 -0.14 -0.09 0.02 -0.03 -0.09 -0.00 0.00 0.01 34 1 -0.27 0.15 -0.37 -0.38 -0.05 -0.51 -0.02 0.00 -0.02 35 1 0.11 0.62 0.19 -0.21 -0.32 -0.21 -0.01 -0.03 -0.02 36 1 -0.01 0.00 -0.01 -0.04 -0.01 0.17 -0.03 0.00 0.09 37 1 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 0.01 -0.05 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.19 0.43 39 1 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.07 -0.40 -0.16 40 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.06 -0.20 0.31 41 1 -0.00 -0.00 0.00 -0.01 0.03 0.02 0.08 -0.44 -0.19 42 1 0.00 -0.01 -0.07 0.01 0.06 -0.23 0.03 -0.01 -0.03 43 1 -0.13 0.04 0.16 -0.04 -0.20 -0.12 0.02 0.00 -0.01 100 101 102 A A A Frequencies -- 1465.3931 1473.3235 1489.4136 Red. masses -- 2.1016 4.6522 1.5055 Frc consts -- 2.6590 5.9498 1.9677 IR Inten -- 49.7311 409.9752 6.9083 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 0.01 6 7 0.01 0.03 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.03 7 7 0.01 -0.06 -0.04 0.00 -0.00 -0.00 -0.01 0.05 0.05 8 7 -0.04 0.16 0.11 0.00 0.00 0.00 0.01 -0.11 -0.08 9 7 0.00 -0.00 -0.00 0.05 0.05 -0.19 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.05 -0.05 12 6 0.02 -0.13 -0.04 0.00 -0.00 -0.00 -0.01 0.08 0.02 13 6 -0.02 -0.07 -0.09 -0.00 0.00 0.01 -0.01 0.00 -0.05 14 6 -0.00 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 15 6 0.01 0.03 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.01 17 6 -0.02 -0.02 -0.02 0.01 0.03 0.01 -0.01 -0.01 -0.01 18 6 -0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.03 -0.01 0.03 -0.01 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.00 -0.02 -0.01 0.09 0.00 0.00 -0.01 23 6 0.00 -0.00 -0.00 0.05 -0.18 -0.16 0.00 0.00 -0.00 24 6 -0.00 0.01 -0.00 -0.10 0.10 0.38 -0.00 -0.01 0.01 25 6 0.00 -0.00 0.00 0.02 -0.03 -0.08 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.03 0.07 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.05 -0.03 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.02 -0.08 -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 0.02 -0.18 -0.06 -0.00 -0.00 -0.00 -0.01 0.16 0.04 33 1 -0.05 0.02 0.22 -0.00 0.00 0.00 0.04 -0.01 -0.14 34 1 -0.06 -0.01 -0.08 0.04 -0.01 0.06 -0.01 0.00 -0.02 35 1 -0.04 -0.07 -0.04 0.02 0.03 0.02 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.08 0.01 -0.00 -0.01 37 1 -0.00 -0.00 0.00 -0.13 0.27 0.48 -0.00 0.01 0.01 38 1 0.00 0.01 -0.01 -0.07 -0.03 0.27 -0.00 -0.00 0.01 39 1 -0.00 0.01 0.00 -0.07 0.19 0.23 -0.00 0.00 0.00 40 1 0.00 0.01 -0.01 -0.07 0.00 0.30 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.06 0.19 0.17 0.00 -0.00 0.00 42 1 0.49 -0.22 0.19 0.02 0.00 -0.03 0.15 -0.13 0.73 43 1 0.08 0.56 0.39 0.00 -0.01 -0.01 0.15 0.50 0.25 103 104 105 A A A Frequencies -- 1548.7942 1557.6506 1559.4366 Red. masses -- 3.4197 5.9385 4.4027 Frc consts -- 4.8332 8.4892 6.3082 IR Inten -- 40.2524 795.1221 679.8548 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 -0.02 -0.01 -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 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.03 0.01 -0.00 0.03 -0.00 0.00 -0.00 0.01 6 7 0.01 -0.01 -0.02 -0.02 0.03 0.07 0.04 -0.06 -0.14 7 7 0.00 -0.02 -0.01 -0.01 0.05 0.04 0.02 -0.09 -0.07 8 7 -0.00 0.00 -0.00 -0.01 0.01 0.05 0.02 -0.01 -0.10 9 7 -0.00 0.03 0.01 -0.00 0.00 0.01 0.00 0.03 -0.02 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 11 6 -0.01 0.03 0.02 0.02 -0.10 -0.07 -0.04 0.18 0.14 12 6 -0.01 0.01 0.03 0.03 -0.04 -0.11 -0.06 0.07 0.22 13 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 14 6 0.03 0.01 -0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.03 15 6 -0.03 -0.05 -0.03 0.10 0.28 0.10 0.04 0.13 0.04 16 6 0.01 0.04 0.01 -0.08 -0.15 -0.09 -0.04 -0.06 -0.04 17 6 0.01 -0.08 0.01 0.01 0.29 -0.01 0.01 0.11 0.01 18 6 0.00 0.06 0.01 -0.06 -0.27 -0.07 -0.03 -0.11 -0.04 19 6 0.01 -0.02 0.01 0.03 0.08 0.03 0.02 0.03 0.02 20 6 -0.00 0.05 -0.01 -0.00 -0.20 0.02 -0.01 -0.08 0.01 21 6 -0.06 -0.07 0.20 -0.00 0.01 -0.00 -0.04 -0.04 0.12 22 6 0.05 0.06 -0.19 0.00 0.00 0.00 0.04 0.04 -0.13 23 6 -0.01 0.04 0.03 -0.01 0.04 0.04 -0.00 0.00 0.00 24 6 0.01 -0.09 -0.02 0.02 -0.06 -0.08 -0.02 -0.04 0.09 25 6 -0.03 0.06 0.12 -0.03 0.05 0.09 0.02 -0.05 -0.06 26 6 0.02 0.05 -0.11 0.01 0.03 -0.06 -0.00 -0.01 0.01 27 6 0.02 -0.11 -0.04 0.01 -0.06 -0.03 -0.01 0.03 0.03 28 6 -0.03 0.06 0.11 -0.02 0.02 0.07 0.02 0.02 -0.07 29 6 0.02 0.04 -0.10 0.01 0.03 -0.07 -0.01 -0.04 0.07 30 6 0.02 -0.10 -0.03 0.01 -0.06 -0.02 -0.01 0.06 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.09 -0.03 -0.03 0.25 0.07 0.06 -0.47 -0.14 33 1 0.01 -0.05 -0.04 -0.05 0.16 0.18 0.09 -0.31 -0.34 34 1 -0.03 0.04 -0.04 0.12 -0.17 0.20 0.05 -0.07 0.09 35 1 -0.03 -0.04 -0.04 0.10 0.26 0.20 0.04 0.12 0.08 36 1 0.10 -0.02 -0.32 -0.02 0.01 0.05 0.05 -0.01 -0.17 37 1 0.01 -0.01 -0.05 0.02 -0.05 -0.10 -0.01 0.04 0.06 38 1 -0.10 -0.03 0.45 -0.05 -0.02 0.24 0.03 0.01 -0.13 39 1 -0.09 0.26 0.27 -0.05 0.15 0.15 0.03 -0.12 -0.09 40 1 -0.09 -0.04 0.38 -0.05 -0.02 0.23 0.05 0.00 -0.20 41 1 -0.08 0.24 0.25 -0.05 0.14 0.15 0.05 -0.13 -0.15 42 1 -0.04 0.01 -0.01 0.06 -0.01 -0.01 0.03 -0.02 0.07 43 1 -0.04 -0.02 0.02 0.02 0.02 -0.02 -0.06 0.09 0.14 106 107 108 A A A Frequencies -- 1562.6353 1606.4923 1622.4454 Red. masses -- 4.4989 6.4839 7.4525 Frc consts -- 6.4725 9.8593 11.5583 IR Inten -- 58.9167 0.9288 96.7936 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 -0.03 0.04 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.01 0.06 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.02 0.02 0.09 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.04 -0.03 -0.00 0.04 -0.00 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 0.03 -0.13 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.04 -0.06 -0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.03 -0.01 -0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.12 0.07 -0.13 16 6 -0.02 0.00 -0.02 -0.01 0.00 -0.02 0.26 -0.08 0.32 17 6 0.02 -0.02 0.02 0.01 -0.00 0.01 -0.20 0.17 -0.25 18 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.13 0.03 0.14 19 6 0.02 -0.00 0.02 0.01 0.00 0.01 -0.21 0.04 -0.24 20 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.13 -0.22 0.17 21 6 -0.07 -0.08 0.23 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.06 0.07 -0.23 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.04 -0.04 0.15 -0.01 -0.09 0.06 -0.00 -0.00 0.02 25 6 0.03 -0.08 -0.10 0.01 0.34 -0.15 0.00 0.01 -0.01 26 6 -0.00 -0.02 0.02 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 -0.01 0.04 0.05 -0.03 0.26 0.05 -0.00 0.01 0.00 28 6 0.02 0.03 -0.11 0.01 -0.31 0.08 0.00 -0.01 -0.00 29 6 -0.02 -0.06 0.12 0.02 0.15 -0.13 -0.00 0.00 -0.00 30 6 -0.01 0.10 0.02 0.02 -0.23 -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 -0.04 0.32 0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.07 0.22 0.26 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.01 0.00 0.01 0.02 -0.00 0.02 -0.35 -0.06 -0.45 35 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 -0.26 0.04 36 1 0.11 -0.02 -0.35 0.03 -0.01 -0.08 0.02 0.01 -0.12 37 1 -0.03 0.08 0.12 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 0.04 0.01 -0.19 0.10 -0.12 -0.38 0.00 -0.00 -0.01 39 1 0.05 -0.18 -0.13 0.10 -0.21 -0.35 0.00 -0.01 -0.01 40 1 0.07 0.01 -0.31 -0.06 0.10 0.23 -0.00 0.00 0.00 41 1 0.07 -0.19 -0.22 -0.06 0.08 0.25 -0.00 0.00 0.01 42 1 -0.03 0.02 -0.07 -0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.01 -0.08 -0.07 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1659.7457 2340.2000 3109.9207 Red. masses -- 5.6735 12.6844 1.0651 Frc consts -- 9.2084 40.9284 6.0691 IR Inten -- 32.4673 223.9601 12.1258 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 -0.01 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 -0.00 -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 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.07 0.02 0.30 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.16 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.01 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 -0.01 -0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.34 -0.15 -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 0.08 0.39 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.52 0.59 112 113 114 A A A Frequencies -- 3144.9810 3200.2709 3216.2102 Red. masses -- 1.0879 1.1025 1.0887 Frc consts -- 6.3399 6.6525 6.6350 IR Inten -- 341.4084 0.5266 6.6532 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 -0.05 -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 -0.06 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.62 -0.47 0.62 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.72 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.42 0.50 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.12 0.02 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.04 42 1 -0.00 -0.00 -0.00 0.21 0.89 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.21 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3219.7001 3229.5903 3233.1103 Red. masses -- 1.0902 1.0957 1.0904 Frc consts -- 6.6587 6.7332 6.7155 IR Inten -- 2.8957 16.5123 17.9516 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 -0.08 -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 0.04 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 -0.06 -0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 -0.01 -0.04 0.05 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.01 -0.08 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.02 -0.02 -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 0.87 0.02 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 -0.47 -0.05 37 1 0.00 0.01 -0.00 -0.01 -0.05 0.03 0.00 0.00 -0.00 38 1 0.01 -0.08 -0.01 -0.08 0.65 0.09 -0.00 0.01 0.00 39 1 0.01 0.07 -0.08 0.09 0.47 -0.56 0.00 0.00 -0.01 40 1 -0.11 0.89 0.14 -0.00 0.01 0.00 -0.00 0.00 0.00 41 1 -0.05 -0.25 0.29 0.01 0.06 -0.07 0.00 0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -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 -- 3233.3926 3236.4653 3266.0652 Red. masses -- 1.0889 1.0944 1.0969 Frc consts -- 6.7072 6.7542 6.8939 IR Inten -- 5.3474 2.2119 7.5417 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 0.02 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 -0.04 -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 -0.07 -0.01 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 -0.01 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -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 0.03 0.01 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 -0.41 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.07 0.04 34 1 0.01 0.47 0.01 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 0.87 0.10 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.01 0.06 0.01 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.05 -0.38 -0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.12 -0.58 0.69 -0.00 -0.00 0.00 42 1 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3276.8590 3290.2251 3782.2528 Red. masses -- 1.0937 1.0996 1.0663 Frc consts -- 6.9196 7.0136 8.9875 IR Inten -- 33.3986 1.2705 53.6826 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 0.97 0.21 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 -0.00 -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 0.05 -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 -0.02 -0.03 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.84 -0.52 -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 -0.01 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5822.11495******************** X -0.20510 -0.68356 0.70049 Y 0.01495 0.71343 0.70057 Z 0.97863 -0.15415 0.13610 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01488 0.00277 0.00262 Rotational constants (GHZ): 0.30998 0.05781 0.05462 Zero-point vibrational energy 795715.8 (Joules/Mol) 190.18064 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.72 23.68 41.41 46.64 62.44 (Kelvin) 63.84 84.43 89.87 124.21 151.03 185.09 200.60 221.49 237.22 251.48 274.15 318.85 344.13 392.73 407.78 420.19 448.55 494.04 515.10 540.79 565.39 575.74 586.08 639.89 646.25 662.22 695.54 718.94 769.88 778.46 799.04 812.43 817.51 834.29 849.74 863.99 907.12 934.23 948.83 950.29 967.34 994.52 1004.42 1065.63 1071.35 1095.79 1131.68 1160.20 1169.34 1216.64 1220.29 1235.03 1240.79 1245.79 1254.71 1287.09 1289.80 1299.44 1331.41 1352.53 1399.60 1407.51 1431.96 1437.57 1469.88 1475.86 1486.57 1489.55 1571.30 1652.40 1671.08 1678.61 1682.84 1737.85 1742.25 1769.62 1773.88 1780.14 1787.02 1810.89 1823.27 1871.13 1892.75 1901.35 1911.48 1929.53 1949.68 1958.70 1963.74 1984.49 2028.64 2030.62 2071.72 2093.05 2108.37 2119.78 2142.93 2228.37 2241.11 2243.68 2248.28 2311.38 2334.34 2388.00 3367.03 4474.48 4524.93 4604.48 4627.41 4632.43 4646.66 4651.72 4652.13 4656.55 4699.14 4714.67 4733.90 5441.82 Zero-point correction= 0.303072 (Hartree/Particle) Thermal correction to Energy= 0.328202 Thermal correction to Enthalpy= 0.329147 Thermal correction to Gibbs Free Energy= 0.243621 Sum of electronic and zero-point Energies= -1754.449266 Sum of electronic and thermal Energies= -1754.424136 Sum of electronic and thermal Enthalpies= -1754.423192 Sum of electronic and thermal Free Energies= -1754.508718 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.950 95.959 180.004 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.038 Vibrational 204.173 89.997 98.963 Vibration 1 0.593 1.987 7.836 Vibration 2 0.593 1.986 7.021 Vibration 3 0.593 1.984 5.912 Vibration 4 0.594 1.983 5.676 Vibration 5 0.595 1.980 5.098 Vibration 6 0.595 1.980 5.054 Vibration 7 0.596 1.974 4.501 Vibration 8 0.597 1.972 4.378 Vibration 9 0.601 1.959 3.742 Vibration 10 0.605 1.945 3.360 Vibration 11 0.611 1.925 2.966 Vibration 12 0.615 1.914 2.812 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.493 Vibration 15 0.627 1.873 2.383 Vibration 16 0.634 1.853 2.223 Vibration 17 0.648 1.808 1.946 Vibration 18 0.657 1.781 1.809 Vibration 19 0.676 1.723 1.577 Vibration 20 0.682 1.704 1.513 Vibration 21 0.687 1.689 1.462 Vibration 22 0.700 1.651 1.353 Vibration 23 0.722 1.589 1.196 Vibration 24 0.733 1.559 1.131 Vibration 25 0.747 1.522 1.056 Vibration 26 0.760 1.485 0.989 Vibration 27 0.766 1.470 0.962 Vibration 28 0.772 1.454 0.936 Vibration 29 0.804 1.372 0.812 Vibration 30 0.808 1.363 0.798 Vibration 31 0.818 1.338 0.765 Vibration 32 0.840 1.287 0.701 Vibration 33 0.855 1.251 0.659 Vibration 34 0.890 1.172 0.576 Vibration 35 0.896 1.159 0.563 Vibration 36 0.911 1.128 0.533 Vibration 37 0.920 1.108 0.515 Vibration 38 0.924 1.100 0.508 Vibration 39 0.937 1.075 0.486 Vibration 40 0.948 1.052 0.466 Vibration 41 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.875747-112 -112.057621 -258.022209 Total V=0 0.221699D+28 27.345763 62.965946 Vib (Bot) 0.929490-128 -128.031755 -294.804011 Vib (Bot) 1 0.189701D+02 1.278070 2.942865 Vib (Bot) 2 0.125848D+02 1.099848 2.532493 Vib (Bot) 3 0.719489D+01 0.857024 1.973371 Vib (Bot) 4 0.638574D+01 0.805211 1.854068 Vib (Bot) 5 0.476640D+01 0.678191 1.561592 Vib (Bot) 6 0.466150D+01 0.668525 1.539337 Vib (Bot) 7 0.351971D+01 0.546507 1.258378 Vib (Bot) 8 0.330491D+01 0.519160 1.195410 Vib (Bot) 9 0.238307D+01 0.377137 0.868390 Vib (Bot) 10 0.195312D+01 0.290729 0.669428 Vib (Bot) 11 0.158526D+01 0.200102 0.460751 Vib (Bot) 12 0.145866D+01 0.163953 0.377515 Vib (Bot) 13 0.131562D+01 0.119131 0.274308 Vib (Bot) 14 0.122428D+01 0.087879 0.202350 Vib (Bot) 15 0.115117D+01 0.061139 0.140778 Vib (Bot) 16 0.105015D+01 0.021252 0.048933 Vib (Bot) 17 0.891948D+00 -0.049660 -0.114347 Vib (Bot) 18 0.820095D+00 -0.086136 -0.198335 Vib (Bot) 19 0.706935D+00 -0.150620 -0.346816 Vib (Bot) 20 0.677128D+00 -0.169329 -0.389895 Vib (Bot) 21 0.654072D+00 -0.184374 -0.424538 Vib (Bot) 22 0.605918D+00 -0.217586 -0.501011 Vib (Bot) 23 0.539608D+00 -0.267922 -0.616913 Vib (Bot) 24 0.512638D+00 -0.290189 -0.668185 Vib (Bot) 25 0.482419D+00 -0.316576 -0.728943 Vib (Bot) 26 0.455887D+00 -0.341142 -0.785510 Vib (Bot) 27 0.445364D+00 -0.351285 -0.808864 Vib (Bot) 28 0.435186D+00 -0.361325 -0.831982 Vib (Bot) 29 0.387227D+00 -0.412035 -0.948745 Vib (Bot) 30 0.382050D+00 -0.417880 -0.962205 Vib (Bot) 31 0.369463D+00 -0.432429 -0.995705 Vib (Bot) 32 0.344943D+00 -0.462253 -1.064377 Vib (Bot) 33 0.329002D+00 -0.482802 -1.111692 Vib (Bot) 34 0.297463D+00 -0.526568 -1.212467 Vib (Bot) 35 0.292534D+00 -0.533824 -1.229175 Vib (Bot) 36 0.281123D+00 -0.551104 -1.268964 Vib (Bot) 37 0.273991D+00 -0.562264 -1.294660 Vib (Bot) 38 0.271346D+00 -0.566477 -1.304361 Vib (Bot) 39 0.262826D+00 -0.580332 -1.336265 Vib (Bot) 40 0.255270D+00 -0.593000 -1.365433 Vib (Bot) 41 0.248528D+00 -0.604625 -1.392202 Vib (V=0) 0.235304D+12 11.371629 26.184144 Vib (V=0) 1 0.194767D+02 1.289516 2.969219 Vib (V=0) 2 0.130948D+02 1.117098 2.572213 Vib (V=0) 3 0.771224D+01 0.887181 2.042809 Vib (V=0) 4 0.690529D+01 0.839182 1.932287 Vib (V=0) 5 0.529256D+01 0.723666 1.666301 Vib (V=0) 6 0.518824D+01 0.715020 1.646394 Vib (V=0) 7 0.405504D+01 0.607996 1.399962 Vib (V=0) 8 0.384252D+01 0.584616 1.346129 Vib (V=0) 9 0.293496D+01 0.467602 1.076693 Vib (V=0) 10 0.251610D+01 0.400729 0.922712 Vib (V=0) 11 0.216225D+01 0.334905 0.771148 Vib (V=0) 12 0.204197D+01 0.310050 0.713916 Vib (V=0) 13 0.190743D+01 0.280448 0.645756 Vib (V=0) 14 0.182244D+01 0.260654 0.600177 Vib (V=0) 15 0.175507D+01 0.244293 0.562506 Vib (V=0) 16 0.166311D+01 0.220920 0.508687 Vib (V=0) 17 0.152253D+01 0.182566 0.420375 Vib (V=0) 18 0.146050D+01 0.164501 0.378777 Vib (V=0) 19 0.136589D+01 0.135414 0.311803 Vib (V=0) 20 0.134173D+01 0.127664 0.293956 Vib (V=0) 21 0.132329D+01 0.121656 0.280123 Vib (V=0) 22 0.128558D+01 0.109099 0.251210 Vib (V=0) 23 0.123565D+01 0.091894 0.211595 Vib (V=0) 24 0.121610D+01 0.084969 0.195648 Vib (V=0) 25 0.119479D+01 0.077290 0.177967 Vib (V=0) 26 0.117663D+01 0.070641 0.162658 Vib (V=0) 27 0.116959D+01 0.068033 0.156652 Vib (V=0) 28 0.116286D+01 0.065528 0.150885 Vib (V=0) 29 0.113241D+01 0.054004 0.124350 Vib (V=0) 30 0.112926D+01 0.052792 0.121558 Vib (V=0) 31 0.112169D+01 0.049874 0.114840 Vib (V=0) 32 0.110744D+01 0.044321 0.102053 Vib (V=0) 33 0.109853D+01 0.040813 0.093976 Vib (V=0) 34 0.108179D+01 0.034144 0.078621 Vib (V=0) 35 0.107929D+01 0.033138 0.076303 Vib (V=0) 36 0.107361D+01 0.030847 0.071028 Vib (V=0) 37 0.107015D+01 0.029445 0.067799 Vib (V=0) 38 0.106888D+01 0.028930 0.066615 Vib (V=0) 39 0.106487D+01 0.027296 0.062852 Vib (V=0) 40 0.106139D+01 0.025876 0.059583 Vib (V=0) 41 0.105836D+01 0.024633 0.056721 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277416D+08 7.443132 17.138444 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001140 -0.000000164 -0.000000424 2 9 -0.000000596 0.000002478 0.000000230 3 9 0.000001246 0.000000072 0.000000497 4 8 -0.000001069 0.000000121 -0.000000374 5 1 -0.000001208 0.000000617 -0.000000339 6 7 -0.000001329 -0.000000594 -0.000000631 7 7 -0.000000133 -0.000000654 -0.000000144 8 7 -0.000000561 -0.000000684 -0.000000309 9 7 0.000000248 -0.000000197 0.000000053 10 7 0.000001730 -0.000000649 0.000000488 11 6 -0.000000627 -0.000000590 -0.000000342 12 6 -0.000001263 -0.000000675 -0.000000607 13 6 -0.000000234 -0.000000786 -0.000000250 14 6 -0.000000288 0.000000006 -0.000000118 15 6 0.000000010 0.000000600 0.000000139 16 6 -0.000000455 0.000001307 0.000000060 17 6 -0.000000159 0.000001891 0.000000273 18 6 0.000000595 0.000001838 0.000000562 19 6 0.000001004 0.000001325 0.000000562 20 6 0.000000707 0.000000608 0.000000376 21 6 0.000000090 -0.000000106 0.000000009 22 6 -0.000000195 -0.000000159 -0.000000074 23 6 -0.000000887 -0.000000276 -0.000000403 24 6 -0.000000122 -0.000000291 -0.000000121 25 6 0.000000257 -0.000000359 0.000000044 26 6 -0.000000117 -0.000000472 -0.000000139 27 6 0.000000260 -0.000000582 -0.000000015 28 6 0.000001027 -0.000000538 0.000000259 29 6 0.000001407 -0.000000360 0.000000416 30 6 0.000001027 -0.000000325 0.000000303 31 6 0.000001373 -0.000000529 0.000000538 32 1 -0.000000476 -0.000000506 -0.000000265 33 1 -0.000001700 -0.000000762 -0.000000759 34 1 -0.000001043 0.000001312 -0.000000154 35 1 0.000000805 0.000002381 0.000000737 36 1 0.000000687 -0.000000109 0.000000236 37 1 -0.000001302 -0.000000317 -0.000000552 38 1 -0.000000709 -0.000000515 -0.000000354 39 1 -0.000000044 -0.000000637 -0.000000124 40 1 0.000001987 -0.000000339 0.000000688 41 1 0.000001315 -0.000000227 0.000000454 42 1 0.000000356 -0.000000935 -0.000000033 43 1 -0.000000477 -0.000001219 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002478 RMS 0.000000768 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000090 RMS 0.000000014 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 0.00267 0.00385 0.00519 0.00682 Eigenvalues --- 0.00792 0.01097 0.01303 0.01530 0.01565 Eigenvalues --- 0.01690 0.01696 0.01743 0.01838 0.01886 Eigenvalues --- 0.02080 0.02123 0.02298 0.02320 0.02340 Eigenvalues --- 0.02446 0.02642 0.02667 0.02730 0.02742 Eigenvalues --- 0.02790 0.02867 0.03108 0.03293 0.03512 Eigenvalues --- 0.03691 0.04278 0.04350 0.04733 0.05211 Eigenvalues --- 0.05760 0.05796 0.06387 0.06475 0.07144 Eigenvalues --- 0.07258 0.07937 0.08337 0.09931 0.10819 Eigenvalues --- 0.10935 0.11133 0.11386 0.11505 0.11779 Eigenvalues --- 0.11922 0.12008 0.12064 0.12483 0.12877 Eigenvalues --- 0.13290 0.15201 0.15708 0.15802 0.16095 Eigenvalues --- 0.17650 0.17748 0.17882 0.18178 0.19163 Eigenvalues --- 0.19461 0.19537 0.19860 0.20407 0.21244 Eigenvalues --- 0.21834 0.22676 0.23399 0.23602 0.24919 Eigenvalues --- 0.25951 0.26955 0.27271 0.27398 0.28786 Eigenvalues --- 0.29455 0.30283 0.31437 0.33606 0.33657 Eigenvalues --- 0.34543 0.34696 0.35150 0.35683 0.36109 Eigenvalues --- 0.36385 0.36522 0.36855 0.36937 0.37074 Eigenvalues --- 0.37228 0.37343 0.37360 0.37828 0.37932 Eigenvalues --- 0.38124 0.38356 0.38477 0.40111 0.41871 Eigenvalues --- 0.42272 0.42413 0.43070 0.43655 0.45010 Eigenvalues --- 0.45963 0.45976 0.46729 0.47514 0.49537 Eigenvalues --- 0.51123 0.51503 0.51689 0.51803 0.52334 Eigenvalues --- 0.55145 0.60360 1.23887 Angle between quadratic step and forces= 84.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38073 -0.00000 0.00000 -0.00000 -0.00000 3.38073 R2 3.19958 -0.00000 0.00000 -0.00000 -0.00000 3.19958 R3 2.56572 -0.00000 0.00000 -0.00000 -0.00000 2.56572 R4 2.61932 0.00000 0.00000 0.00000 0.00000 2.61932 R5 1.83170 0.00000 0.00000 0.00000 0.00000 1.83170 R6 2.68128 -0.00000 0.00000 -0.00000 -0.00000 2.68128 R7 2.57926 -0.00000 0.00000 -0.00000 -0.00000 2.57926 R8 2.50317 0.00000 0.00000 0.00000 0.00000 2.50317 R9 2.57743 -0.00000 0.00000 -0.00000 -0.00000 2.57743 R10 2.50226 0.00000 0.00000 0.00000 0.00000 2.50226 R11 2.55458 0.00000 0.00000 0.00000 0.00000 2.55458 R12 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R13 2.54543 -0.00000 0.00000 -0.00000 -0.00000 2.54543 R14 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R15 2.19941 -0.00000 0.00000 -0.00000 -0.00000 2.19941 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94804 -0.00000 0.00000 -0.00000 -0.00000 2.94804 R19 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R20 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R21 2.96790 -0.00000 0.00000 0.00000 0.00000 2.96790 R22 2.80847 -0.00000 0.00000 -0.00000 -0.00000 2.80847 R23 2.64853 -0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R25 2.62668 -0.00000 0.00000 -0.00000 -0.00000 2.62668 R26 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R27 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R28 2.62462 -0.00000 0.00000 0.00000 0.00000 2.62462 R29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R30 2.59149 0.00000 0.00000 0.00000 0.00000 2.59149 R31 2.61159 0.00000 0.00000 0.00000 0.00000 2.61159 R32 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.66298 -0.00000 0.00000 0.00000 0.00000 2.66298 R34 2.04249 -0.00000 0.00000 -0.00000 -0.00000 2.04249 R35 2.78835 0.00000 0.00000 0.00000 0.00000 2.78835 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65711 0.00000 0.00000 0.00000 0.00000 2.65711 R38 2.62460 0.00000 0.00000 0.00000 0.00000 2.62460 R39 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R40 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R41 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R42 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R43 2.70759 0.00000 0.00000 0.00000 0.00000 2.70759 R44 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R45 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R46 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A3 1.78925 -0.00000 0.00000 -0.00000 -0.00000 1.78925 A4 1.78550 0.00000 0.00000 0.00000 0.00000 1.78550 A5 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A6 2.11339 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A7 2.25796 0.00000 0.00000 0.00000 0.00000 2.25796 A8 1.96363 -0.00000 0.00000 0.00000 0.00000 1.96363 A9 2.01089 -0.00000 0.00000 -0.00000 -0.00000 2.01089 A10 2.15052 -0.00000 0.00000 0.00000 0.00000 2.15052 A11 2.12175 0.00000 0.00000 -0.00000 -0.00000 2.12175 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.21431 -0.00000 0.00000 0.00000 0.00000 2.21431 A14 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A15 1.96597 0.00000 0.00000 -0.00000 -0.00000 1.96597 A16 1.87676 -0.00000 0.00000 -0.00000 -0.00000 1.87676 A17 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A18 1.91819 0.00000 0.00000 0.00000 0.00000 1.91819 A19 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83063 -0.00000 0.00000 0.00000 0.00000 1.83063 A22 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A23 1.95489 0.00000 0.00000 0.00000 0.00000 1.95489 A24 1.93602 0.00000 0.00000 0.00000 0.00000 1.93602 A25 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A26 1.86614 -0.00000 0.00000 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2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A46 1.96168 0.00000 0.00000 0.00000 0.00000 1.96168 A47 2.19348 0.00000 0.00000 0.00000 0.00000 2.19348 A48 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A49 1.95371 0.00000 0.00000 0.00000 0.00000 1.95371 A50 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A51 2.23106 0.00000 0.00000 0.00000 0.00000 2.23106 A52 1.99510 0.00000 0.00000 -0.00000 -0.00000 1.99510 A53 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A54 2.18734 0.00000 0.00000 0.00000 0.00000 2.18734 A55 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A56 2.08328 -0.00000 0.00000 -0.00000 -0.00000 2.08328 A57 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A58 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A59 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A61 2.09062 -0.00000 0.00000 0.00000 0.00000 2.09062 A62 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A63 2.09447 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.12775 D46 -3.01574 0.00000 0.00000 -0.00000 -0.00000 -3.01574 D47 -1.90301 -0.00000 0.00000 -0.00000 -0.00000 -1.90301 D48 1.23669 -0.00000 0.00000 -0.00000 -0.00000 1.23669 D49 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27457 D50 -0.86891 -0.00000 0.00000 -0.00000 -0.00000 -0.86891 D51 -3.11229 -0.00000 0.00000 -0.00000 -0.00000 -3.11229 D52 -0.02195 -0.00000 0.00000 -0.00000 -0.00000 -0.02195 D53 -0.01901 0.00000 0.00000 -0.00000 -0.00000 -0.01901 D54 3.07133 0.00000 0.00000 -0.00000 -0.00000 3.07133 D55 0.04768 0.00000 0.00000 0.00000 0.00000 0.04768 D56 -3.13271 0.00000 0.00000 0.00000 0.00000 -3.13271 D57 -3.04467 0.00000 0.00000 0.00000 0.00000 -3.04466 D58 0.05814 -0.00000 0.00000 0.00000 0.00000 0.05814 D59 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D60 -0.04528 -0.00000 0.00000 -0.00000 -0.00000 -0.04528 D61 0.05022 -0.00000 0.00000 0.00000 0.00000 0.05022 D62 -3.13747 -0.00000 0.00000 -0.00000 -0.00000 -3.13747 D63 -3.11540 0.00000 0.00000 0.00000 0.00000 -3.11540 D64 0.07293 0.00000 0.00000 0.00000 0.00000 0.07293 D65 0.07295 0.00000 0.00000 0.00000 0.00000 0.07295 D66 -3.02192 0.00000 0.00000 0.00000 0.00000 -3.02191 D67 -0.03416 -0.00000 0.00000 -0.00000 -0.00000 -0.03416 D68 3.05845 -0.00000 0.00000 -0.00000 -0.00000 3.05845 D69 3.07088 -0.00000 0.00000 -0.00000 -0.00000 3.07088 D70 -0.03108 0.00000 0.00000 -0.00000 -0.00000 -0.03108 D71 0.06460 -0.00000 0.00000 0.00000 0.00000 0.06460 D72 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D73 -3.07513 -0.00000 0.00000 0.00000 0.00000 -3.07513 D74 0.01355 -0.00000 0.00000 0.00000 0.00000 0.01355 D75 0.00375 0.00000 0.00000 -0.00000 -0.00000 0.00375 D76 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D77 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D78 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D79 -3.09212 -0.00000 0.00000 -0.00002 -0.00002 -3.09214 D80 0.04959 -0.00000 0.00000 -0.00002 -0.00002 0.04957 D81 0.05860 -0.00000 0.00000 -0.00002 -0.00002 0.05858 D82 -3.08287 -0.00000 0.00000 -0.00002 -0.00002 -3.08289 D83 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D84 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D85 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D86 -3.13535 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D87 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D88 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D94 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D95 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D96 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.231629D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.789 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6931 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3577 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3861 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4189 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3246 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3518 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4498 -DE/DX = 0.0 ! ! R13 R(9,22) 1.347 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3421 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.56 -DE/DX = 0.0 ! ! R19 R(13,42) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5705 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4862 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3988 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3983 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3889 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0896 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3714 -DE/DX = 0.0 ! ! R31 R(21,22) 1.382 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4092 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0808 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4755 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0838 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8432 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.423 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5166 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3017 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5233 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0884 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3714 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5078 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2154 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.216 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5672 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4423 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8704 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6873 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6417 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5303 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1074 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9041 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.957 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6786 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8876 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9672 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0072 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9257 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.1932 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.922 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1716 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0017 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7664 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7915 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3574 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7875 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1485 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6209 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1783 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9289 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2241 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7896 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.6328 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0758 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3454 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.5421 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1784 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6339 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1877 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3961 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6772 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8668 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9392 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2297 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8302 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3107 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3622 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3252 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5802 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3629 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0569 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6829 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8042 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5125 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7837 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2118 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0044 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9982 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9722 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0296 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7542 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9619 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2839 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7239 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.2005 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0756 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0222 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9878 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3922 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.823 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0992 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7779 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8685 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4889 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.6136 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1168 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6887 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2292 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7868 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1829 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.82 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0401 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5395 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2733 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.742 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7634 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2519 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.475 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7634 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6557 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.8632 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.8984 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0061 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5891 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7474 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5232 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.945 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7672 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.3008 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5085 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3569 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5751 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6325 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7648 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8328 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9596 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1333 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.245 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.664 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4477 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1623 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.726 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.3193 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.789 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.0347 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.857 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.3235 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.7848 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.321 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2579 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.089 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.974 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.7316 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.491 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4464 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3309 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9534 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.5943 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.8773 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7637 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4991 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.1784 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.1796 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.143 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9572 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.2364 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9486 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.781 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7013 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3306 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1917 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7764 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2148 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7196 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4338 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.071 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.1665 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8403 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3565 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6367 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8766 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.364 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1167 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6427 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8847 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0494 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1087 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9572 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0381 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9599 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7267 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1951 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0501 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9703 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8719 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1077 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.058 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9699 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9624 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0097 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0222 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9558 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9498 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0162 -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 0.541239D+01 0.137569D+02 0.458882D+02 x 0.162122D+00 0.412072D+00 0.137452D+01 y -0.423024D+01 -0.107522D+02 -0.358655D+02 z 0.337235D+01 0.857166D+01 0.285920D+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 0.649712D+03 0.962774D+02 0.107123D+03 aniso 0.100441D+04 0.148838D+03 0.165604D+03 xx 0.226991D+03 0.336366D+02 0.374258D+02 yx -0.668760D+02 -0.991001D+01 -0.110264D+02 yy 0.538313D+03 0.797697D+02 0.887558D+02 zx 0.208131D+02 0.308419D+01 0.343162D+01 zy -0.305251D+03 -0.452336D+02 -0.503291D+02 zz 0.118383D+04 0.175426D+03 0.195188D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.81820771 17.76226798 1.34561256 9 -0.53489969 10.78699705 -9.41411133 9 5.48532908 19.17083641 -9.19933954 8 4.91980072 14.45848765 -2.69274680 1 3.12617775 14.13508624 -2.50981848 7 9.99922378 9.73743425 -6.67284797 7 9.44698253 13.45169557 -8.74943775 7 8.98191878 13.74096514 -6.23086844 7 3.21448686 22.07960661 -0.99149784 7 -0.75063995 34.41465486 5.32047317 6 10.04653178 11.02737005 -8.90587241 6 9.31619573 11.50642449 -5.03882758 6 8.19720567 16.15746544 -5.20552064 6 5.30651670 16.26418079 -4.63676035 6 3.72400284 15.63483650 -7.06739531 6 2.23107993 13.44890939 -7.15477176 6 0.90502443 12.90980204 -9.35713010 6 0.93261225 14.52571398 -11.44762399 6 2.46095624 16.65847574 -11.38361852 6 3.83019799 17.14106698 -9.23696602 6 4.57201552 18.85222375 -3.83049341 6 3.86086432 19.66093004 -1.45127708 6 2.94483714 20.35067178 3.01134810 6 2.71392799 22.50182207 1.45870055 6 1.97341455 25.04562414 2.32795344 6 1.54631458 25.56803101 4.89639284 6 0.84573898 27.97452421 5.67517453 6 0.56114951 29.91072027 3.88086393 6 0.98720116 29.40942627 1.30681349 6 1.68626530 26.99814317 0.54877677 6 -0.16248504 32.39581011 4.67568362 1 10.54693783 10.16185120 -10.68839972 1 9.04451877 11.27791166 -3.02959846 1 2.14269598 12.12056041 -5.60140263 1 -0.31624396 14.09576899 -13.02731404 1 4.59290702 20.30476319 -5.27499451 1 2.62556104 20.21860276 5.02440042 1 1.76288176 24.10593268 6.31425663 1 0.52112776 28.36177312 7.66021805 1 0.76818300 30.90448707 -0.07666004 1 2.01567128 26.60066618 -1.43200982 1 8.69367989 17.60270819 -6.57831113 1 9.20644047 16.50137975 -3.43855675 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.541239D+01 0.137569D+02 0.458882D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.541239D+01 0.137569D+02 0.458882D+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 0.649712D+03 0.962774D+02 0.107123D+03 aniso 0.100441D+04 0.148838D+03 0.165604D+03 xx 0.225004D+03 0.333421D+02 0.370981D+02 yx -0.427874D+02 -0.634044D+01 -0.705469D+01 yy 0.634273D+03 0.939896D+02 0.104577D+03 zx 0.338963D+02 0.502291D+01 0.558874D+01 zy 0.382263D+03 0.566456D+02 0.630267D+02 zz 0.108986D+04 0.161500D+03 0.179693D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1762981744,5.3343682 487,7.729567931\F,-0.3497861239,7.4494029206,1.3659269655\F,2.90161792 5,10.1732950618,4.8088436428\O,2.6696849452,5.9227407613,5.01414764\H, 1.7214963104,5.7266652729,4.969135446\N,5.2569906531,6.0496628132,1.66 87047349\N,4.9603535155,8.1300697921,2.528971848\N,4.7565178958,7.1803 10615,3.4864062998\N,1.8529080131,7.7211556243,8.7541830363\N,-0.04998 45117,9.1509964683,15.9999496672\C,5.2564616915,7.3992899368,1.4651959 228\C,4.935150733,5.9524123053,2.9499484697\C,4.3761926914,7.547715129 8,4.8363785067\C,2.8571814574,7.3256308234,5.1138670133\C,1.9768827167 ,8.1111628976,4.0772283583\C,1.1692287184,7.4145235703,3.1679905755\C, 0.4288740319,8.1373780057,2.2398758288\C,0.422662743,9.5354805537,2.21 84973707\C,1.2482741503,10.2245111915,3.0974788156\C,2.0101550167,9.50 63751348,3.9831668399\C,2.5012493145,7.8406408869,6.4617575182\C,2.169 017752,7.1180597368,7.5919825508\C,1.7605462198,5.4929640688,9.3631925 89\C,1.6302305937,6.8432772656,9.7446228562\C,1.2717793528,7.317590627 ,11.0950784845\C,1.0905921941,6.4244332737,12.1647791365\C,0.750781357 2,6.8911564609,13.4279810919\C,0.5866037389,8.2700734373,13.6416768185 \C,0.7673086665,9.1725110031,12.5788749255\C,1.106612383,8.6956154985, 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