Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-21985.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= 21987. 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 25-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=(vtight, maxcycles=200) freq int=ultrafin e EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=0) IOp(3/176=15 81000) ---------------------------------------------------------------------- 1/6=200,7=1,18=20,19=15,26=4,38=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=1,71=1,74=-53,75=-5,124=31,174=1000000,176=1581000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(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=1,71=1,74=-53,75=-5,124=31,174=1000000,176=1581000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(-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 0.73544 -1.50277 2.59342 F -3.55484 -0.97353 1.74944 F -6.96354 -0.98805 -1.46795 O -0.81169 0.34921 -1.23332 N -2.20516 1.99851 0.82939 N 1.58724 -1.04206 0.20803 N -1.99167 2.77073 -0.26984 N -3.86554 3.43902 0.82627 N 8.75047 0.68107 -1.71603 C -1.51753 -0.16621 -0.12885 C -0.85061 -1.52719 0.23703 C -1.38858 0.82438 1.05073 C -2.988 -0.39623 -0.48189 C -0.75654 -2.43132 -0.98711 C 0.50315 -1.34164 0.85681 C -3.93961 -0.78844 0.45859 C -3.44828 -0.21471 -1.78771 C 2.67097 -0.91427 1.04697 C -5.27685 -0.99268 0.16264 C -4.77949 -0.41006 -2.13864 C -3.331 2.40356 1.45048 C 2.39237 -1.1253 2.37848 C -5.67489 -0.79619 -1.15229 C 3.97587 -0.57669 0.47562 C -3.01576 3.6152 -0.2133 C 5.13119 -0.49803 1.26809 C 4.08582 -0.32217 -0.89985 C 6.35623 -0.17546 0.71162 C 5.3075 0.0009 -1.46618 C 6.45693 0.07796 -0.66559 C 7.71679 0.40938 -1.24312 H -1.50153 -1.99045 0.98875 H -0.34078 1.12922 1.13216 H -1.70152 0.37956 1.99682 H -0.09845 -1.98168 -1.73163 H -1.74236 -2.58038 -1.43541 H -0.35157 -3.40772 -0.71183 H -1.03399 1.29546 -1.2957 H -2.72247 0.08194 -2.53765 H -5.98032 -1.29121 0.92971 H -5.12731 -0.26737 -3.15509 H -3.7055 1.91955 2.34255 H 3.06325 -1.08595 3.22494 H -3.14084 4.39241 -0.95398 H 5.07366 -0.69651 2.33462 H 3.1911 -0.38196 -1.51038 H 7.2449 -0.11813 1.33168 H 5.38493 0.19708 -2.53075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7595 estimate D2E/DX2 ! ! R2 R(1,22) 1.7129 estimate D2E/DX2 ! ! R3 R(2,16) 1.3596 estimate D2E/DX2 ! ! R4 R(3,23) 1.3405 estimate D2E/DX2 ! ! R5 R(4,10) 1.4084 estimate D2E/DX2 ! ! R6 R(4,38) 0.974 estimate D2E/DX2 ! ! R7 R(5,7) 1.3602 estimate D2E/DX2 ! ! R8 R(5,12) 1.4472 estimate D2E/DX2 ! ! R9 R(5,21) 1.3481 estimate D2E/DX2 ! ! R10 R(6,15) 1.2984 estimate D2E/DX2 ! ! R11 R(6,18) 1.3765 estimate D2E/DX2 ! ! R12 R(7,25) 1.3286 estimate D2E/DX2 ! ! R13 R(8,21) 1.3219 estimate D2E/DX2 ! ! R14 R(8,25) 1.3542 estimate D2E/DX2 ! ! R15 R(9,31) 1.1687 estimate D2E/DX2 ! ! R16 R(10,11) 1.5591 estimate D2E/DX2 ! ! R17 R(10,12) 1.5457 estimate D2E/DX2 ! ! R18 R(10,13) 1.5297 estimate D2E/DX2 ! ! R19 R(11,14) 1.5247 estimate D2E/DX2 ! ! R20 R(11,15) 1.5004 estimate D2E/DX2 ! ! R21 R(11,32) 1.097 estimate D2E/DX2 ! ! R22 R(12,33) 1.0943 estimate D2E/DX2 ! ! R23 R(12,34) 1.0913 estimate D2E/DX2 ! ! R24 R(13,16) 1.3942 estimate D2E/DX2 ! ! R25 R(13,17) 1.3964 estimate D2E/DX2 ! ! R26 R(14,35) 1.0907 estimate D2E/DX2 ! ! R27 R(14,36) 1.0932 estimate D2E/DX2 ! ! R28 R(14,37) 1.0923 estimate D2E/DX2 ! ! R29 R(16,19) 1.3847 estimate D2E/DX2 ! ! R30 R(17,20) 1.3905 estimate D2E/DX2 ! ! R31 R(17,39) 1.085 estimate D2E/DX2 ! ! R32 R(18,22) 1.3766 estimate D2E/DX2 ! ! R33 R(18,24) 1.464 estimate D2E/DX2 ! ! R34 R(19,23) 1.3878 estimate D2E/DX2 ! ! R35 R(19,40) 1.0828 estimate D2E/DX2 ! ! R36 R(20,23) 1.387 estimate D2E/DX2 ! ! R37 R(20,41) 1.0837 estimate D2E/DX2 ! ! R38 R(21,42) 1.0818 estimate D2E/DX2 ! ! R39 R(22,43) 1.0808 estimate D2E/DX2 ! ! R40 R(24,26) 1.4032 estimate D2E/DX2 ! ! R41 R(24,27) 1.4031 estimate D2E/DX2 ! ! R42 R(25,44) 1.0809 estimate D2E/DX2 ! ! R43 R(26,28) 1.3836 estimate D2E/DX2 ! ! R44 R(26,45) 1.0864 estimate D2E/DX2 ! ! R45 R(27,29) 1.3848 estimate D2E/DX2 ! ! R46 R(27,46) 1.0848 estimate D2E/DX2 ! ! R47 R(28,30) 1.4039 estimate D2E/DX2 ! ! R48 R(28,47) 1.0851 estimate D2E/DX2 ! ! R49 R(29,30) 1.4029 estimate D2E/DX2 ! ! R50 R(29,48) 1.0853 estimate D2E/DX2 ! ! R51 R(30,31) 1.425 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.0642 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.9391 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7116 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4401 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1305 estimate D2E/DX2 ! ! A6 A(15,6,18) 111.9775 estimate D2E/DX2 ! ! A7 A(5,7,25) 101.8578 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.1603 estimate D2E/DX2 ! ! A9 A(4,10,11) 106.8035 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.7897 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.8428 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1595 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.5173 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.6524 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.83 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.0195 estimate D2E/DX2 ! ! A17 A(10,11,32) 105.9992 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.4448 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.6549 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.7306 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.8634 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.0048 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.5471 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.373 estimate D2E/DX2 ! ! A25 A(10,12,34) 112.1138 estimate D2E/DX2 ! ! A26 A(33,12,34) 108.8825 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8704 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.873 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2563 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.9266 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7604 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.5238 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.6871 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.4721 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.4091 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.8336 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.0306 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.1314 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.0501 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.1369 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8097 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2295 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4773 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.2917 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5792 estimate D2E/DX2 ! ! A46 A(6,18,24) 119.0344 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.3864 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2958 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1082 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5959 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5341 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7003 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7655 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.8237 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.3163 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.8587 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.5434 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.676 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.779 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.59 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.536 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.874 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.7632 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.6209 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.6159 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.7009 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.1372 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.1596 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.9913 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.0398 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9682 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.8209 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.4941 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6849 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.0075 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.5031 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.4893 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1499 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.4166 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.4335 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4145 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1964 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.389 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9573 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 180.0044 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.4194 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.8537 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.4046 estimate D2E/DX2 ! ! D4 D(15,1,22,43) -179.9772 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.1501 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -44.2676 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 77.6143 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 172.271 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 1.0193 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -59.1401 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.0714 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 177.9693 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 110.048 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -130.7405 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -12.8426 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.4244 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.9681 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -171.4753 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 8.9172 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3061 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.9324 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.0174 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.9488 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3334 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.1358 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.1217 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2928 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4785 estimate D2E/DX2 ! ! D29 D(21,8,25,44) -179.9357 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -52.3688 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.4803 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -171.2809 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -170.3568 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.5077 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.7311 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 67.7222 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -168.4287 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -51.1899 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 73.6674 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -45.9233 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -166.1252 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -169.5762 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 70.8331 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -49.3688 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -48.3302 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -167.9209 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 71.8772 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -174.1505 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.6343 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 68.2596 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -111.9556 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -53.3654 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 126.4194 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.1479 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.9772 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.1445 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.5982 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 179.2767 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.1094 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -179.1706 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.7043 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.4629 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 102.7086 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -76.4785 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -133.2269 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 47.586 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -13.4874 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 167.3255 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.195 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.5138 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.5991 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2803 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.7081 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.7365 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0904 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.465 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.5906 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.2651 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.2598 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.5959 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.1041 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9571 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.6474 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4138 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.3339 estimate D2E/DX2 ! ! D86 D(6,18,22,43) 179.8624 estimate D2E/DX2 ! ! D87 D(24,18,22,1) -179.7406 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.212 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -176.7555 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 3.2867 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 3.3219 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -176.6358 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.933 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.0449 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.212 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.81 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8936 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1286 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0464 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.9314 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.895 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.4115 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.0632 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.6304 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.9226 estimate D2E/DX2 ! ! D106 D(18,24,27,46) 0.056 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.0365 estimate D2E/DX2 ! ! D108 D(26,24,27,46) -179.903 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.0498 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9178 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.647 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.221 estimate D2E/DX2 ! ! D113 D(24,27,29,30) -0.0031 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.9635 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.8605 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0999 estimate D2E/DX2 ! ! D117 D(26,28,30,29) 0.009 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9455 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.8783 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.0762 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.0172 estimate D2E/DX2 ! ! D122 D(27,29,30,31) 179.9717 estimate D2E/DX2 ! ! D123 D(48,29,30,28) 179.978 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0676 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 200 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735437 -1.502767 2.593423 2 9 0 -3.554844 -0.973530 1.749444 3 9 0 -6.963536 -0.988048 -1.467946 4 8 0 -0.811691 0.349206 -1.233319 5 7 0 -2.205158 1.998514 0.829386 6 7 0 1.587236 -1.042058 0.208030 7 7 0 -1.991666 2.770734 -0.269836 8 7 0 -3.865535 3.439025 0.826272 9 7 0 8.750474 0.681073 -1.716028 10 6 0 -1.517532 -0.166205 -0.128851 11 6 0 -0.850610 -1.527192 0.237031 12 6 0 -1.388575 0.824378 1.050729 13 6 0 -2.988003 -0.396234 -0.481891 14 6 0 -0.756539 -2.431319 -0.987106 15 6 0 0.503154 -1.341635 0.856811 16 6 0 -3.939606 -0.788441 0.458591 17 6 0 -3.448278 -0.214712 -1.787705 18 6 0 2.670967 -0.914267 1.046966 19 6 0 -5.276850 -0.992679 0.162635 20 6 0 -4.779491 -0.410060 -2.138641 21 6 0 -3.331000 2.403561 1.450478 22 6 0 2.392372 -1.125303 2.378477 23 6 0 -5.674888 -0.796187 -1.152289 24 6 0 3.975867 -0.576685 0.475621 25 6 0 -3.015759 3.615201 -0.213304 26 6 0 5.131190 -0.498026 1.268091 27 6 0 4.085822 -0.322165 -0.899848 28 6 0 6.356225 -0.175455 0.711618 29 6 0 5.307505 0.000897 -1.466175 30 6 0 6.456929 0.077956 -0.665585 31 6 0 7.716786 0.409382 -1.243120 32 1 0 -1.501529 -1.990452 0.988746 33 1 0 -0.340776 1.129224 1.132161 34 1 0 -1.701523 0.379557 1.996821 35 1 0 -0.098449 -1.981682 -1.731625 36 1 0 -1.742363 -2.580379 -1.435411 37 1 0 -0.351570 -3.407723 -0.711828 38 1 0 -1.033995 1.295456 -1.295699 39 1 0 -2.722468 0.081944 -2.537647 40 1 0 -5.980317 -1.291208 0.929714 41 1 0 -5.127312 -0.267368 -3.155089 42 1 0 -3.705500 1.919545 2.342547 43 1 0 3.063253 -1.085947 3.224941 44 1 0 -3.140841 4.392413 -0.953984 45 1 0 5.073657 -0.696508 2.334617 46 1 0 3.191101 -0.381959 -1.510383 47 1 0 7.244895 -0.118132 1.331683 48 1 0 5.384932 0.197079 -2.530745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404419 0.000000 3 F 8.719738 4.687322 0.000000 4 O 4.524087 4.262792 6.299881 0.000000 5 N 4.900805 3.391343 6.069551 2.986088 0.000000 6 N 2.574474 5.368579 8.713640 3.125372 4.900348 7 N 5.822212 4.532166 6.346921 2.860846 1.360217 8 N 6.979475 4.518785 5.870266 4.807792 2.198166 9 N 9.358490 12.890619 15.804354 9.580091 11.324339 10 C 3.777968 2.886244 5.668118 1.408442 2.465169 11 C 2.840550 3.147510 6.369104 2.384180 3.823125 12 C 3.508124 2.900586 6.380345 2.403218 1.447203 13 C 4.954390 2.373486 4.138528 2.420053 2.840266 14 C 3.988532 4.176645 6.390700 2.791949 5.002156 15 C 1.759472 4.171288 7.828217 2.992725 4.300268 16 C 5.188815 1.359633 3.591036 3.733718 3.303470 17 C 6.193290 3.619197 3.613493 2.752624 3.645940 18 C 2.546397 6.265597 9.957604 4.350284 5.684033 19 C 6.505115 2.341716 2.346002 4.866928 4.339019 20 C 7.348528 4.115151 2.356683 4.139992 4.608427 21 C 5.753402 3.397680 5.763291 4.215455 1.348087 22 C 1.712926 5.982315 10.116661 5.048293 5.770199 23 C 7.458008 3.598068 1.340546 4.996917 4.876107 24 C 3.980339 7.647988 11.118328 5.167055 6.705361 25 C 6.938500 5.019905 6.192655 4.070021 2.087571 26 C 4.699857 8.712347 12.410013 6.503283 7.761905 27 C 4.982152 8.113125 11.083973 4.954551 6.924755 28 C 6.074225 9.997164 13.521348 7.445607 8.833872 29 C 6.296439 9.477919 12.310827 6.133523 8.105565 30 C 6.771653 10.352468 13.486624 7.295803 8.997513 31 C 8.192351 11.743829 14.748397 8.528695 10.259902 32 H 2.795862 2.414310 6.072369 3.299613 4.053682 33 H 3.197014 3.890096 7.423230 2.534893 2.079245 34 H 3.136535 2.307994 6.446994 3.350601 2.058537 35 H 4.430662 5.008081 6.941632 2.487983 5.180633 36 H 4.851004 4.001294 5.458683 3.080497 5.129303 37 H 3.966753 4.716367 7.081288 3.820756 5.919335 38 H 5.107466 4.558056 6.356376 0.974012 2.526242 39 H 6.387198 4.492886 4.502866 2.328899 3.908678 40 H 6.921997 2.579883 2.609099 5.838182 5.008409 41 H 8.303218 5.198631 2.595679 4.764236 5.435922 42 H 5.612226 2.957085 5.795580 4.860752 2.132350 43 H 2.447709 6.781514 11.071101 6.078728 6.558105 44 H 7.897010 6.022729 6.620160 4.674451 3.128364 45 H 4.420089 8.652757 12.626896 6.961394 7.906327 46 H 4.911998 7.515597 10.172797 4.078445 6.345138 47 H 6.773643 10.841614 14.507729 8.467952 9.697216 48 H 7.124912 9.980478 12.450652 6.332819 8.493828 6 7 8 9 10 6 N 0.000000 7 N 5.251122 0.000000 8 N 7.084846 2.271442 0.000000 9 N 7.614667 11.038647 13.161811 0.000000 10 C 3.243484 2.978303 4.407160 10.424440 0.000000 11 C 2.485818 4.475611 5.839545 10.043490 1.559147 12 C 3.612364 2.428150 3.608613 10.510747 1.545734 13 C 4.671819 3.326761 4.146151 11.852237 1.529652 14 C 2.975177 5.394569 6.885865 10.030035 2.538987 15 C 1.298421 4.940146 6.476194 8.872944 2.536994 16 C 5.538329 4.122233 4.244072 12.958648 2.568795 17 C 5.479403 3.652196 4.511848 12.231808 2.545963 18 C 1.376451 6.087146 7.856571 6.865832 4.414257 19 C 6.864414 5.014254 4.698109 14.251198 3.860116 20 C 6.814800 4.624051 4.943833 13.580469 3.839153 21 C 6.132293 2.210907 1.321948 12.607765 3.519466 22 C 2.316466 6.435251 7.899610 7.775180 4.742775 23 C 7.392521 5.202670 5.012533 14.511760 4.327576 24 C 2.448211 6.882759 8.816829 5.402051 5.541779 25 C 6.561642 1.328566 1.354207 12.219310 4.068273 26 C 3.738892 7.986557 9.830393 4.836782 6.801989 27 C 2.826406 6.848270 8.963823 4.840621 5.658298 28 C 4.873177 8.906771 10.842601 3.515613 7.918492 29 C 4.210834 7.898172 10.060850 3.518395 6.956830 30 C 5.072627 8.876172 10.957905 2.593748 7.996232 31 C 6.464047 10.038790 12.149538 1.168747 9.319095 32 H 3.324069 4.949056 5.924031 10.934186 2.139429 33 H 3.047247 2.717644 4.225243 9.537497 2.157091 34 H 4.004585 3.307513 3.926000 11.095963 2.202315 35 H 2.736181 5.320391 7.079395 9.240884 2.806891 36 H 4.019149 5.482256 6.771728 10.991608 2.754248 37 H 3.193975 6.407699 7.848035 10.028653 3.493819 38 H 3.820474 2.036166 4.137060 9.812746 1.931785 39 H 5.232177 3.592580 4.888000 11.517917 2.704764 40 H 7.605969 5.817872 5.182481 15.095895 4.722567 41 H 7.549561 5.233261 5.583965 13.984398 4.711567 42 H 6.429643 3.238255 2.152561 13.158918 3.904531 43 H 3.358914 7.255319 8.616095 7.738218 5.751299 44 H 7.296469 2.102024 2.145563 12.480310 4.908867 45 H 4.098403 8.289978 9.964281 5.641315 7.056463 46 H 2.441528 6.191890 8.357989 5.663829 4.911864 47 H 5.841690 9.809407 11.676920 3.491996 8.883445 48 H 4.843433 8.133241 10.361029 3.496411 7.317450 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.522769 2.529227 0.000000 14 C 1.524732 3.892532 3.062065 0.000000 15 C 1.500412 2.882335 3.856693 2.484807 0.000000 16 C 3.183824 3.075642 1.394231 3.862771 4.494744 17 C 3.545425 3.657703 1.396407 3.577676 4.886434 18 C 3.665130 4.416195 5.884701 4.264586 2.217705 19 C 4.459018 4.382818 2.451526 4.881066 5.831989 20 C 4.725242 4.816039 2.440172 4.647113 6.143851 21 C 4.803708 2.535080 3.419144 5.995476 5.392557 22 C 3.906947 4.456426 6.136911 4.790456 2.435449 23 C 5.073287 5.084486 2.797990 5.185663 6.519371 24 C 4.924964 5.574134 7.031705 5.289131 3.576337 25 C 5.597756 3.469034 4.020512 6.501019 6.172367 26 C 6.156639 6.656075 8.306268 6.594611 4.722239 27 C 5.207009 5.923541 7.086549 5.282481 4.118335 28 C 7.347850 7.816431 9.422728 7.652842 5.969882 29 C 6.569501 7.200723 8.363132 6.551169 5.502767 30 C 7.536003 8.065656 9.458612 7.644211 6.307168 31 C 8.907381 9.399019 10.762016 8.940490 7.714419 32 H 1.096987 2.817777 2.629431 2.157166 2.111190 33 H 2.849164 1.094278 3.455430 4.164327 2.625487 34 H 2.730679 1.091280 2.898430 4.206880 3.020385 35 H 2.155902 4.156909 3.524912 1.090672 2.733420 36 H 2.168292 4.230653 2.689109 1.093181 3.439639 37 H 2.164664 4.700284 4.009079 1.092311 2.731282 38 H 3.217178 2.419373 2.709658 3.749808 3.735020 39 H 3.713759 3.899605 2.127274 3.547611 4.894237 40 H 5.181640 5.057118 3.427470 5.679957 6.484077 41 H 5.602126 5.732274 3.426257 5.337274 6.996538 42 H 4.946068 2.869900 3.722242 6.221975 5.527701 43 H 4.943746 5.309926 7.129797 5.843131 3.496788 44 H 6.457972 4.451987 4.814288 7.228369 7.031144 45 H 6.339309 6.761797 8.544779 6.930700 4.846607 46 H 4.549774 5.384048 6.264130 4.478566 3.708051 47 H 8.289808 8.689307 10.396085 8.645841 6.868299 48 H 7.036738 7.687708 8.640362 6.856308 6.137991 16 17 18 19 20 16 C 0.000000 17 C 2.369897 0.000000 18 C 6.637898 6.780110 0.000000 19 C 1.384747 2.784373 7.997249 0.000000 20 C 2.755756 1.390484 8.118598 2.425424 0.000000 21 C 3.397516 4.165926 6.869819 4.120597 4.785015 22 C 6.625208 7.231835 1.376616 7.984016 8.505971 23 C 2.367741 2.387396 8.631568 1.387829 1.386982 24 C 7.918323 7.769916 1.463954 9.267350 9.138841 25 C 4.549395 4.163417 7.378564 5.146496 4.797958 26 C 9.111475 9.111829 2.504965 10.478264 10.480227 27 C 8.152930 7.586995 2.478404 9.446591 8.951877 28 C 10.317166 10.118124 3.773517 11.674659 11.497095 29 C 9.478230 8.764337 3.755627 10.754942 10.117736 30 C 10.492967 9.972860 4.272101 11.811595 11.343068 31 C 11.840696 11.195746 5.697090 13.144447 12.555094 32 H 2.769497 3.827762 4.309442 3.991373 4.798252 33 H 4.133124 4.470833 3.640564 5.459604 5.724485 34 H 2.956245 4.210338 4.657776 4.246202 5.215307 35 H 4.579886 3.787701 4.065662 5.601980 4.954575 36 H 3.409716 2.937795 5.330629 4.191317 3.798548 37 H 4.593966 4.576290 4.294928 5.554773 5.534281 38 H 3.982805 2.889886 4.908941 5.036280 4.200961 39 H 3.349095 1.084997 6.552177 3.869264 2.152352 40 H 2.153888 3.867096 8.660286 1.082772 3.410749 41 H 3.839381 2.166026 8.881942 3.399372 1.083747 42 H 3.307156 4.656200 7.097066 3.962601 5.163484 43 H 7.535333 8.263517 2.219671 8.885029 9.525412 44 H 5.429055 4.692037 8.120454 5.899880 5.210790 45 H 9.206891 9.478873 2.734663 10.580086 10.824815 46 H 7.408716 6.647273 2.663442 8.653217 7.995363 47 H 11.238535 11.139293 4.651420 12.606570 12.518555 48 H 9.841463 8.873966 4.626090 11.060896 10.190086 21 22 23 24 25 21 C 0.000000 22 C 6.787566 0.000000 23 C 4.744112 8.812225 0.000000 24 C 7.951259 2.535606 9.789553 0.000000 25 C 2.082215 7.644448 5.235743 8.181037 0.000000 26 C 8.947689 3.021185 11.077836 1.403199 9.245861 27 C 8.243959 3.776270 9.775474 1.403134 8.149027 28 C 10.051844 4.403721 12.190453 2.425445 10.151780 29 C 9.428861 4.954561 11.015753 2.424342 9.160218 30 C 10.280550 5.218694 12.173003 2.808305 10.121684 31 C 11.544947 6.619714 13.446136 4.233305 11.248347 32 H 4.781999 4.224015 4.840168 5.680132 5.929685 33 H 3.265991 3.755835 6.113810 4.687705 3.891772 34 H 2.655236 4.378383 5.204507 5.954931 4.132948 35 H 6.309162 4.881651 5.730419 4.842107 6.491617 36 H 5.974260 5.810251 4.327615 6.353345 6.442072 37 H 6.879214 4.721085 5.945741 5.305801 7.527808 38 H 3.747748 5.576705 5.092487 5.633933 3.237311 39 H 4.654606 7.196340 3.377442 7.374366 4.239398 40 H 4.576177 8.498727 2.161728 9.992114 5.845335 41 H 5.618883 9.375609 2.142591 9.805386 5.309152 42 H 1.081808 6.815896 4.844334 8.289751 3.143782 43 H 7.497457 1.080801 9.777485 2.941254 8.418831 44 H 3.126201 8.495112 5.777741 8.796774 1.080884 45 H 9.001688 2.715710 11.300428 2.162260 9.514273 46 H 7.685286 4.039030 8.882881 2.144292 7.495653 47 H 10.873022 5.065289 13.173863 3.410228 11.027501 48 H 9.832913 5.899540 11.189564 3.409166 9.360860 26 27 28 29 30 26 C 0.000000 27 C 2.413230 0.000000 28 C 1.383627 2.788024 0.000000 29 C 2.784999 1.384776 2.423571 0.000000 30 C 2.414217 2.416014 1.403940 1.402875 0.000000 31 C 3.716837 3.719798 2.452379 2.453823 1.425002 32 H 6.804288 6.129312 8.069406 7.507000 8.387620 33 H 5.710414 5.082358 6.835852 6.318825 7.109560 34 H 6.927277 6.509721 8.178453 7.827017 8.587183 35 H 6.208756 4.577551 7.134053 5.764150 6.953526 36 H 7.674037 6.273285 8.716681 7.507634 8.653772 37 H 6.515142 5.408000 7.580783 6.649275 7.649036 38 H 6.913690 5.383858 7.797965 6.474532 7.615333 39 H 8.746425 7.014164 9.646069 8.101548 9.368349 40 H 11.144919 10.276843 12.388815 11.611406 12.613670 41 H 11.173835 9.485302 12.117405 10.574015 11.853755 42 H 9.224218 8.731729 10.406117 9.971050 10.757103 43 H 2.907108 4.317742 4.241398 5.312670 5.292249 44 H 9.863088 8.628721 10.669298 9.535319 10.526866 45 H 1.086362 3.402604 2.133214 3.871315 3.393295 46 H 3.390772 1.084829 3.872718 2.151209 3.404532 47 H 2.148514 3.873126 1.085127 3.405240 2.156020 48 H 3.870234 2.148750 3.405159 1.085261 2.154574 31 32 33 34 35 31 C 0.000000 32 H 9.783545 0.000000 33 H 8.431159 3.331710 0.000000 34 H 9.960053 2.583245 1.777996 0.000000 35 H 8.187412 3.060903 4.235296 4.695381 0.000000 36 H 9.922255 2.506502 4.724196 4.532450 1.774439 37 H 8.941528 2.494597 4.897377 4.847952 1.771341 38 H 8.795684 4.029202 2.530354 3.482119 3.435828 39 H 10.524307 4.268602 4.498527 4.657500 3.434196 40 H 13.972253 4.533428 6.140350 4.715745 6.492754 41 H 13.003248 5.769462 6.575858 6.220669 5.500417 42 H 12.066740 4.688106 3.662104 2.550885 6.695466 43 H 6.622307 5.162938 4.568821 5.134109 5.946953 44 H 11.568760 6.870408 4.779202 5.184776 7.105629 45 H 4.583593 6.835110 5.839117 6.868412 6.703482 46 H 4.602116 5.554608 4.662710 6.067797 3.664587 47 H 2.670311 8.951152 7.690131 8.984904 8.171987 48 H 2.672189 8.037130 6.860722 8.411302 5.954247 36 37 38 39 40 36 H 0.000000 37 H 1.772675 0.000000 38 H 3.942512 4.788163 0.000000 39 H 3.043599 4.597015 2.421980 0.000000 40 H 5.021557 6.233545 6.009109 4.951941 0.000000 41 H 4.445806 6.216033 4.759726 2.507295 4.296683 42 H 6.194852 6.996988 4.556672 5.306545 4.180888 43 H 6.859020 5.705244 6.549405 8.248997 9.332543 44 H 7.127927 8.287388 3.761211 4.611200 6.626801 45 H 8.013751 6.787091 7.379060 9.226294 11.158753 46 H 5.401642 4.726886 4.550961 6.020031 9.533924 47 H 9.720611 8.526642 8.800079 10.693927 13.283219 48 H 7.727378 7.015020 6.628303 8.108220 11.973248 41 42 43 44 45 41 H 0.000000 42 H 6.085075 0.000000 43 H 10.414423 7.458392 0.000000 44 H 5.523087 4.159451 9.271819 0.000000 45 H 11.592273 9.160644 2.232950 10.207350 0.000000 46 H 8.480223 8.228311 4.789075 7.949698 4.292666 47 H 13.161493 11.184146 4.691186 11.551312 2.460624 48 H 10.541005 10.457142 6.337529 9.632020 4.956525 46 47 48 46 H 0.000000 47 H 4.957841 0.000000 48 H 2.487834 4.298508 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2923047 0.0611474 0.0597117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.9258649080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3104.9213730159 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27657245 A.U. after 18 cycles NFock= 18 Conv=0.73D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59196 -24.55604 -24.54242 -18.99630 -14.29585 Alpha occ. eigenvalues -- -14.23278 -14.20560 -14.19516 -14.18560 -10.17240 Alpha occ. eigenvalues -- -10.16842 -10.15866 -10.14429 -10.14239 -10.13166 Alpha occ. eigenvalues -- -10.12280 -10.12111 -10.11307 -10.11190 -10.10464 Alpha occ. eigenvalues -- -10.10134 -10.09848 -10.09478 -10.09291 -10.09245 Alpha occ. eigenvalues -- -10.09141 -10.09112 -10.09039 -10.08519 -10.08280 Alpha occ. eigenvalues -- -10.06463 -7.94606 -5.85742 -5.85345 -5.84946 Alpha occ. eigenvalues -- -1.22647 -1.21749 -1.06069 -1.01762 -0.94813 Alpha occ. eigenvalues -- -0.88860 -0.86369 -0.85265 -0.84174 -0.82574 Alpha occ. eigenvalues -- -0.80015 -0.78370 -0.77010 -0.74697 -0.74036 Alpha occ. eigenvalues -- -0.73639 -0.71826 -0.70139 -0.64703 -0.63051 Alpha occ. eigenvalues -- -0.61253 -0.61110 -0.60472 -0.59784 -0.58118 Alpha occ. eigenvalues -- -0.57191 -0.56117 -0.53745 -0.52789 -0.51787 Alpha occ. eigenvalues -- -0.51632 -0.51059 -0.49096 -0.48966 -0.47278 Alpha occ. eigenvalues -- -0.46945 -0.45473 -0.44776 -0.44541 -0.43704 Alpha occ. eigenvalues -- -0.43196 -0.42877 -0.42563 -0.41773 -0.41604 Alpha occ. eigenvalues -- -0.41009 -0.40776 -0.40381 -0.40190 -0.39556 Alpha occ. eigenvalues -- -0.38657 -0.37983 -0.37324 -0.36713 -0.36211 Alpha occ. eigenvalues -- -0.35061 -0.34899 -0.34288 -0.33991 -0.33625 Alpha occ. eigenvalues -- -0.33347 -0.33227 -0.32550 -0.32140 -0.31517 Alpha occ. eigenvalues -- -0.30217 -0.29740 -0.28456 -0.28249 -0.26582 Alpha occ. eigenvalues -- -0.26316 -0.26012 -0.25720 -0.25431 -0.25106 Alpha occ. eigenvalues -- -0.24847 -0.23539 -0.21600 Alpha virt. eigenvalues -- -0.09013 -0.06209 -0.04928 -0.04470 -0.03839 Alpha virt. eigenvalues -- -0.03707 -0.02178 0.00551 0.00969 0.01282 Alpha virt. eigenvalues -- 0.04921 0.05594 0.07058 0.07926 0.08341 Alpha virt. eigenvalues -- 0.09379 0.09865 0.10068 0.10387 0.10929 Alpha virt. eigenvalues -- 0.11709 0.11839 0.12623 0.12927 0.13961 Alpha virt. eigenvalues -- 0.14211 0.14687 0.14786 0.14965 0.15843 Alpha virt. eigenvalues -- 0.16258 0.16538 0.17381 0.18375 0.18638 Alpha virt. eigenvalues -- 0.18967 0.19291 0.19542 0.20555 0.21384 Alpha virt. eigenvalues -- 0.22097 0.22556 0.23176 0.24268 0.25074 Alpha virt. eigenvalues -- 0.26912 0.27980 0.28183 0.28979 0.29978 Alpha virt. eigenvalues -- 0.31196 0.31487 0.31733 0.33311 0.34181 Alpha virt. eigenvalues -- 0.35710 0.36245 0.36849 0.37666 0.39681 Alpha virt. eigenvalues -- 0.40190 0.41235 0.42280 0.43160 0.45979 Alpha virt. eigenvalues -- 0.46948 0.47991 0.48990 0.49308 0.49604 Alpha virt. eigenvalues -- 0.50119 0.50387 0.50672 0.51848 0.52042 Alpha virt. eigenvalues -- 0.52507 0.52993 0.53946 0.54038 0.54700 Alpha virt. eigenvalues -- 0.55009 0.55908 0.56028 0.56442 0.56655 Alpha virt. eigenvalues -- 0.56744 0.57364 0.57586 0.58019 0.59012 Alpha virt. eigenvalues -- 0.59311 0.59624 0.60114 0.60474 0.61221 Alpha virt. eigenvalues -- 0.62138 0.62312 0.63164 0.63615 0.63703 Alpha virt. eigenvalues -- 0.64164 0.64307 0.64929 0.65817 0.66498 Alpha virt. eigenvalues -- 0.66842 0.68083 0.69729 0.69972 0.70961 Alpha virt. eigenvalues -- 0.71064 0.72160 0.72306 0.72807 0.72915 Alpha virt. eigenvalues -- 0.74513 0.75099 0.75896 0.76202 0.76376 Alpha virt. eigenvalues -- 0.76560 0.77023 0.77954 0.78606 0.78888 Alpha virt. eigenvalues -- 0.79837 0.80105 0.80227 0.80314 0.80583 Alpha virt. eigenvalues -- 0.81468 0.82150 0.83410 0.83605 0.83860 Alpha virt. eigenvalues -- 0.84767 0.84881 0.85455 0.85694 0.86123 Alpha virt. eigenvalues -- 0.87048 0.87188 0.87419 0.88135 0.88458 Alpha virt. eigenvalues -- 0.89713 0.91317 0.91973 0.92489 0.92906 Alpha virt. eigenvalues -- 0.93358 0.94984 0.95183 0.95312 0.96937 Alpha virt. eigenvalues -- 0.97511 0.98792 0.99404 1.00205 1.00948 Alpha virt. eigenvalues -- 1.02076 1.02580 1.04414 1.05657 1.08043 Alpha virt. eigenvalues -- 1.08328 1.10213 1.10810 1.11643 1.12400 Alpha virt. eigenvalues -- 1.13739 1.14286 1.15207 1.15840 1.16673 Alpha virt. eigenvalues -- 1.17067 1.17924 1.18881 1.19724 1.20131 Alpha virt. eigenvalues -- 1.20875 1.21732 1.22593 1.23125 1.24632 Alpha virt. eigenvalues -- 1.25856 1.26506 1.28216 1.28683 1.29933 Alpha virt. eigenvalues -- 1.30285 1.30418 1.31054 1.32096 1.32703 Alpha virt. eigenvalues -- 1.33204 1.33818 1.34160 1.35071 1.35713 Alpha virt. eigenvalues -- 1.35814 1.36286 1.36931 1.37993 1.39390 Alpha virt. eigenvalues -- 1.40351 1.40850 1.41350 1.42357 1.43968 Alpha virt. eigenvalues -- 1.44372 1.45690 1.47101 1.47859 1.48129 Alpha virt. eigenvalues -- 1.49605 1.50846 1.52572 1.53107 1.55054 Alpha virt. eigenvalues -- 1.57067 1.57431 1.58701 1.59911 1.61261 Alpha virt. eigenvalues -- 1.62390 1.63465 1.64581 1.67197 1.69314 Alpha virt. eigenvalues -- 1.70215 1.71378 1.72817 1.73085 1.73725 Alpha virt. eigenvalues -- 1.74165 1.74886 1.75903 1.76714 1.77741 Alpha virt. eigenvalues -- 1.78119 1.78612 1.78700 1.79590 1.80383 Alpha virt. eigenvalues -- 1.80691 1.80940 1.82557 1.83490 1.83869 Alpha virt. eigenvalues -- 1.85005 1.85418 1.86160 1.86988 1.88198 Alpha virt. eigenvalues -- 1.89077 1.89801 1.90215 1.90789 1.91602 Alpha virt. eigenvalues -- 1.91862 1.92082 1.92337 1.92785 1.94380 Alpha virt. eigenvalues -- 1.94662 1.96381 1.96834 1.97401 1.97904 Alpha virt. eigenvalues -- 1.98397 1.99378 2.01471 2.02013 2.03087 Alpha virt. eigenvalues -- 2.03650 2.03913 2.04578 2.05401 2.06086 Alpha virt. eigenvalues -- 2.07543 2.07574 2.08757 2.08940 2.09902 Alpha virt. eigenvalues -- 2.10652 2.11174 2.12908 2.13508 2.14144 Alpha virt. eigenvalues -- 2.17347 2.18267 2.19969 2.20820 2.21981 Alpha virt. eigenvalues -- 2.23194 2.23618 2.24206 2.25230 2.25750 Alpha virt. eigenvalues -- 2.26506 2.26813 2.27401 2.28563 2.29817 Alpha virt. eigenvalues -- 2.30056 2.30525 2.31377 2.32261 2.32468 Alpha virt. eigenvalues -- 2.34745 2.35246 2.35998 2.37312 2.37774 Alpha virt. eigenvalues -- 2.39181 2.39998 2.40901 2.41276 2.41863 Alpha virt. eigenvalues -- 2.42692 2.44981 2.46205 2.46770 2.47800 Alpha virt. eigenvalues -- 2.48403 2.48740 2.49134 2.50127 2.50846 Alpha virt. eigenvalues -- 2.52071 2.53339 2.54663 2.55651 2.56728 Alpha virt. eigenvalues -- 2.57637 2.58007 2.58975 2.59558 2.59753 Alpha virt. eigenvalues -- 2.60365 2.61244 2.61774 2.62194 2.62805 Alpha virt. eigenvalues -- 2.63420 2.65529 2.66277 2.66984 2.67636 Alpha virt. eigenvalues -- 2.69543 2.70610 2.70814 2.71514 2.72252 Alpha virt. eigenvalues -- 2.74101 2.75421 2.77603 2.78229 2.78399 Alpha virt. eigenvalues -- 2.80345 2.81600 2.81764 2.82835 2.85322 Alpha virt. eigenvalues -- 2.85690 2.86909 2.87314 2.89499 2.92432 Alpha virt. eigenvalues -- 2.92690 2.94954 2.95576 2.96779 2.97897 Alpha virt. eigenvalues -- 3.00356 3.01534 3.05143 3.08210 3.09087 Alpha virt. eigenvalues -- 3.10296 3.11220 3.12634 3.14640 3.16557 Alpha virt. eigenvalues -- 3.17005 3.22644 3.23087 3.24704 3.24872 Alpha virt. eigenvalues -- 3.30786 3.31306 3.31935 3.34988 3.36202 Alpha virt. eigenvalues -- 3.40776 3.41525 3.43616 3.46506 3.47270 Alpha virt. eigenvalues -- 3.50145 3.50437 3.51173 3.52328 3.54699 Alpha virt. eigenvalues -- 3.57275 3.58493 3.62329 3.80053 3.86276 Alpha virt. eigenvalues -- 3.89586 4.02713 4.11383 4.14826 4.15844 Alpha virt. eigenvalues -- 4.16584 4.17273 4.21708 4.22508 4.22968 Alpha virt. eigenvalues -- 4.24691 4.27635 4.30737 4.36390 4.40864 Alpha virt. eigenvalues -- 4.43552 4.44647 4.49281 4.51066 4.51880 Alpha virt. eigenvalues -- 4.52436 4.56555 4.60236 4.68225 4.72223 Alpha virt. eigenvalues -- 4.73009 4.84459 4.94990 5.00392 5.35643 Alpha virt. eigenvalues -- 5.73743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.431886 -0.000062 -0.000000 0.000062 0.000102 -0.078542 2 F -0.000062 9.167325 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.124560 0.000000 -0.000000 -0.000000 4 O 0.000062 0.000015 0.000000 8.255102 -0.003690 0.002345 5 N 0.000102 -0.001310 -0.000000 -0.003690 6.788443 0.000005 6 N -0.078542 -0.000000 -0.000000 0.002345 0.000005 6.903487 7 N -0.000003 -0.000005 0.000000 -0.012084 0.253785 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.080973 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003186 -0.000569 0.000000 0.214601 -0.041527 -0.002750 11 C -0.067087 -0.004559 -0.000000 -0.066446 0.003536 -0.063380 12 C 0.002555 -0.000129 -0.000000 -0.044636 0.231771 -0.002114 13 C -0.000271 -0.052841 0.000068 -0.053206 -0.011628 -0.000007 14 C 0.004149 0.000082 -0.000000 -0.002160 -0.000081 -0.004700 15 C 0.261985 -0.000035 0.000000 -0.000661 0.000427 0.435884 16 C -0.000041 0.238867 0.002964 0.002617 0.000744 -0.000001 17 C 0.000003 0.003041 0.003008 -0.005810 0.000523 0.000002 18 C -0.092254 -0.000000 -0.000000 0.000230 -0.000004 0.421240 19 C -0.000001 -0.034887 -0.032491 -0.000063 -0.000003 0.000000 20 C -0.000000 -0.000023 -0.036947 0.000871 0.000004 0.000000 21 C -0.000000 0.000508 0.000000 -0.000175 0.359797 -0.000000 22 C 0.311512 0.000000 0.000000 -0.000009 -0.000002 -0.113318 23 C -0.000000 0.002370 0.261273 -0.000012 0.000022 0.000000 24 C 0.002250 0.000000 -0.000000 0.000008 -0.000000 -0.063276 25 C 0.000000 -0.000001 0.000000 0.000219 -0.115099 -0.000000 26 C 0.000257 0.000000 0.000000 0.000000 0.000000 0.004490 27 C 0.000120 -0.000000 0.000000 -0.000030 0.000000 -0.007680 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000682 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000007 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003499 0.010229 0.000000 0.003217 -0.000034 0.003444 33 H -0.003676 0.000194 0.000000 -0.000542 -0.036013 0.000946 34 H 0.000282 0.008259 0.000000 0.003677 -0.034071 0.000137 35 H 0.000167 -0.000002 -0.000000 0.005735 -0.000002 0.005371 36 H -0.000153 0.000008 0.000000 -0.000329 -0.000001 0.000236 37 H 0.000519 0.000000 0.000000 0.000178 0.000001 0.000036 38 H 0.000008 0.000002 0.000000 0.283988 -0.006527 -0.000031 39 H 0.000000 -0.000023 -0.000024 0.018308 0.000034 -0.000000 40 H 0.000000 -0.000682 -0.001455 0.000000 0.000000 0.000000 41 H 0.000000 0.000001 -0.000860 0.000005 -0.000001 0.000000 42 H 0.000000 0.001688 -0.000000 0.000001 -0.047189 0.000000 43 H -0.032306 0.000000 -0.000000 -0.000000 0.000000 0.003838 44 H -0.000000 -0.000000 0.000000 0.000002 0.004793 0.000000 45 H -0.000038 0.000000 0.000000 0.000000 -0.000000 -0.000021 46 H 0.000081 -0.000000 -0.000000 0.000129 -0.000000 0.013463 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.003186 -0.067087 0.002555 2 F -0.000005 0.000018 0.000000 -0.000569 -0.004559 -0.000129 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.012084 -0.000011 -0.000000 0.214601 -0.066446 -0.044636 5 N 0.253785 -0.080973 0.000000 -0.041527 0.003536 0.231771 6 N 0.000002 0.000000 -0.000000 -0.002750 -0.063380 -0.002114 7 N 6.875072 -0.061678 -0.000000 -0.000300 0.000045 -0.054815 8 N -0.061678 6.732178 0.000000 -0.000122 0.000000 0.005310 9 N -0.000000 0.000000 6.710192 -0.000000 0.000000 0.000000 10 C -0.000300 -0.000122 -0.000000 4.895114 0.344122 0.326125 11 C 0.000045 0.000000 0.000000 0.344122 5.118478 -0.051504 12 C -0.054815 0.005310 0.000000 0.326125 -0.051504 5.041698 13 C -0.000720 -0.000590 0.000000 0.293711 -0.066195 -0.069589 14 C -0.000001 0.000000 -0.000000 -0.046820 0.345992 0.005013 15 C -0.000017 -0.000000 0.000000 -0.042897 0.333594 -0.005989 16 C 0.000029 -0.000205 0.000000 -0.048607 0.000461 -0.004123 17 C 0.000483 -0.000108 -0.000000 -0.042385 -0.003049 0.003935 18 C 0.000000 -0.000000 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0.000146 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000102 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.495160 -0.000000 0.000635 -0.000006 0.000001 0.000000 44 H -0.000000 0.508677 -0.000000 -0.000000 -0.000000 -0.000000 45 H 0.000635 -0.000000 0.578303 -0.000158 -0.004294 0.000019 46 H -0.000006 -0.000000 -0.000158 0.506741 0.000017 -0.003539 47 H 0.000001 -0.000000 -0.004294 0.000017 0.526892 -0.000154 48 H 0.000000 -0.000000 0.000019 -0.003539 -0.000154 0.523888 Mulliken charges: 1 1 S 0.265159 2 F -0.337477 3 F -0.320096 4 O -0.601444 5 N -0.265830 6 N -0.459663 7 N -0.329195 8 N -0.475633 9 N -0.476958 10 C 0.296969 11 C -0.119411 12 C -0.101253 13 C -0.021251 14 C -0.375791 15 C 0.060497 16 C 0.379288 17 C -0.146514 18 C 0.297805 19 C -0.279274 20 C -0.209620 21 C 0.253198 22 C -0.402946 23 C 0.431698 24 C 0.065336 25 C 0.214835 26 C -0.150294 27 C -0.147696 28 C -0.133101 29 C -0.129096 30 C 0.071978 31 C 0.253517 32 H 0.125131 33 H 0.176130 34 H 0.146268 35 H 0.175086 36 H 0.127035 37 H 0.134501 38 H 0.357020 39 H 0.159671 40 H 0.180143 41 H 0.164368 42 H 0.175372 43 H 0.176525 44 H 0.164359 45 H 0.123673 46 H 0.176506 47 H 0.164235 48 H 0.166242 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.265159 2 F -0.337477 3 F -0.320096 4 O -0.244424 5 N -0.265830 6 N -0.459663 7 N -0.329195 8 N -0.475633 9 N -0.476958 10 C 0.296969 11 C 0.005719 12 C 0.221144 13 C -0.021251 14 C 0.060832 15 C 0.060497 16 C 0.379288 17 C 0.013158 18 C 0.297805 19 C -0.099131 20 C -0.045252 21 C 0.428570 22 C -0.226421 23 C 0.431698 24 C 0.065336 25 C 0.379194 26 C -0.026621 27 C 0.028810 28 C 0.031134 29 C 0.037146 30 C 0.071978 31 C 0.253517 Electronic spatial extent (au): = 17457.3292 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3741 Y= -2.1866 Z= 3.3289 Tot= 5.9157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.9623 YY= -187.7661 ZZ= -169.6881 XY= -1.1229 XZ= 22.5629 YZ= -3.8583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8234 YY= 12.3727 ZZ= 30.4508 XY= -1.1229 XZ= 22.5629 YZ= -3.8583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -542.6232 YYY= 30.1671 ZZZ= -50.5258 XYY= 6.5332 XXY= -94.1502 XXZ= 179.9377 XZZ= -25.3103 YZZ= 16.7858 YYZ= -39.1390 XYZ= 26.7407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25193.4129 YYYY= -2576.7711 ZZZZ= -2031.1082 XXXY= -102.9095 XXXZ= 1548.8619 YYYX= 474.2046 YYYZ= -2.8755 ZZZX= 69.6878 ZZZY= 84.0433 XXYY= -3781.9557 XXZZ= -3470.9069 YYZZ= -791.7024 XXYZ= 28.9407 YYXZ= 59.6396 ZZXY= 51.7836 N-N= 3.104921373016D+03 E-N=-1.041225823403D+04 KE= 1.783700205355D+03 Calling FoFJK, ICntrl= 2527 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 -0.000040965 -0.000006963 0.000055284 2 9 0.000003225 -0.000007920 -0.000002463 3 9 0.000008891 0.000009998 -0.000000678 4 8 0.000022930 0.000021003 -0.000026872 5 7 0.000034770 -0.000016617 0.000028807 6 7 -0.000012420 0.000009018 -0.000033522 7 7 0.000050046 -0.000003380 -0.000023826 8 7 -0.000012982 0.000013287 0.000009153 9 7 0.000006744 0.000004778 0.000002923 10 6 0.000012355 -0.000000052 -0.000012326 11 6 0.000012627 -0.000013668 0.000003238 12 6 0.000020243 0.000003690 0.000014099 13 6 0.000008276 -0.000000785 -0.000013888 14 6 0.000006422 -0.000012834 -0.000021045 15 6 -0.000049063 -0.000017828 -0.000003599 16 6 -0.000013523 -0.000032036 0.000026654 17 6 0.000014519 0.000002275 -0.000040045 18 6 0.000071562 0.000022377 -0.000007633 19 6 -0.000021211 -0.000019469 0.000003580 20 6 -0.000015604 -0.000002865 -0.000030454 21 6 -0.000035118 -0.000059935 0.000127241 22 6 -0.000005739 -0.000003601 0.000019181 23 6 -0.000003240 0.000003787 -0.000006508 24 6 -0.000031489 0.000002842 -0.000004575 25 6 0.000001521 0.000103274 -0.000094092 26 6 0.000003283 -0.000000199 0.000015684 27 6 -0.000033108 0.000010430 -0.000027873 28 6 0.000002064 -0.000001848 0.000015022 29 6 -0.000024196 0.000003142 -0.000010138 30 6 -0.000003662 0.000001615 0.000003331 31 6 -0.000007254 0.000000593 0.000007529 32 1 -0.000013141 -0.000007179 0.000002675 33 1 0.000017946 -0.000001346 -0.000005157 34 1 0.000000535 -0.000016222 0.000017343 35 1 0.000002499 0.000001883 -0.000005673 36 1 0.000007563 -0.000000401 0.000000846 37 1 -0.000004603 0.000013123 -0.000008386 38 1 0.000017245 0.000004431 -0.000004627 39 1 0.000003835 0.000006021 -0.000002379 40 1 0.000026709 0.000009846 0.000000768 41 1 0.000029401 0.000016068 0.000011416 42 1 0.000003195 -0.000008557 0.000002180 43 1 -0.000013336 -0.000000588 -0.000009021 44 1 0.000001310 -0.000030365 0.000004929 45 1 0.000002119 -0.000003653 0.000007226 46 1 -0.000024472 0.000008748 -0.000001950 47 1 -0.000009553 -0.000006062 0.000016223 48 1 -0.000017153 0.000002142 0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127241 RMS 0.000023924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263090 RMS 0.000048559 Search for a local minimum. Step number 1 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00374 0.00439 0.00760 Eigenvalues --- 0.01067 0.01243 0.01259 0.01405 0.01580 Eigenvalues --- 0.01671 0.01703 0.01758 0.01758 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02147 0.02160 0.02172 0.02173 0.02178 Eigenvalues --- 0.02200 0.02209 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02255 0.02260 0.02273 0.02339 Eigenvalues --- 0.02449 0.02489 0.02525 0.03883 0.04391 Eigenvalues --- 0.04835 0.04944 0.05406 0.05641 0.05720 Eigenvalues --- 0.05786 0.06297 0.06934 0.09283 0.12665 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16540 Eigenvalues --- 0.16801 0.17004 0.18231 0.21983 0.22000 Eigenvalues --- 0.22377 0.22962 0.23128 0.23505 0.23677 Eigenvalues --- 0.23901 0.24000 0.24617 0.24643 0.24998 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26888 0.28017 0.29123 Eigenvalues --- 0.29456 0.29915 0.32334 0.33618 0.34018 Eigenvalues --- 0.34323 0.34448 0.34547 0.34665 0.34735 Eigenvalues --- 0.35236 0.35366 0.35382 0.35397 0.35417 Eigenvalues --- 0.35545 0.35661 0.35777 0.35888 0.35898 Eigenvalues --- 0.36474 0.38614 0.41400 0.41716 0.42229 Eigenvalues --- 0.42859 0.43076 0.44250 0.45040 0.45121 Eigenvalues --- 0.46640 0.46681 0.46933 0.47058 0.47178 Eigenvalues --- 0.47585 0.48009 0.48347 0.48660 0.50526 Eigenvalues --- 0.52566 0.53022 0.54256 0.57083 0.57313 Eigenvalues --- 0.60452 0.64741 1.22237 RFO step: Lambda=-7.13440146D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01574390 RMS(Int)= 0.00001970 Iteration 2 RMS(Cart)= 0.00006500 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 0.00004 0.00000 0.00013 0.00013 3.32505 R2 3.23696 0.00007 0.00000 0.00021 0.00021 3.23717 R3 2.56933 0.00000 0.00000 0.00001 0.00001 2.56934 R4 2.53326 -0.00001 0.00000 -0.00002 -0.00002 2.53325 R5 2.66157 0.00005 0.00000 0.00012 0.00012 2.66169 R6 1.84062 -0.00000 0.00000 -0.00000 -0.00000 1.84061 R7 2.57044 0.00006 0.00000 0.00011 0.00011 2.57055 R8 2.73482 -0.00002 0.00000 -0.00006 -0.00006 2.73475 R9 2.54752 0.00004 0.00000 0.00007 0.00007 2.54759 R10 2.45366 -0.00011 0.00000 -0.00017 -0.00017 2.45349 R11 2.60112 -0.00010 0.00000 -0.00022 -0.00022 2.60090 R12 2.51063 0.00003 0.00000 0.00005 0.00005 2.51067 R13 2.49812 0.00008 0.00000 0.00013 0.00013 2.49825 R14 2.55908 0.00008 0.00000 0.00015 0.00015 2.55923 R15 2.20861 0.00001 0.00000 0.00001 0.00001 2.20862 R16 2.94636 -0.00008 0.00000 -0.00031 -0.00031 2.94606 R17 2.92101 0.00004 0.00000 0.00016 0.00016 2.92117 R18 2.89062 -0.00003 0.00000 -0.00009 -0.00009 2.89053 R19 2.88133 0.00002 0.00000 0.00006 0.00006 2.88138 R20 2.83537 -0.00015 0.00000 -0.00048 -0.00048 2.83489 R21 2.07301 0.00001 0.00000 0.00004 0.00004 2.07305 R22 2.06789 0.00002 0.00000 0.00005 0.00005 2.06794 R23 2.06222 0.00002 0.00000 0.00006 0.00006 2.06228 R24 2.63472 0.00002 0.00000 0.00003 0.00003 2.63475 R25 2.63883 0.00001 0.00000 0.00003 0.00003 2.63886 R26 2.06107 0.00000 0.00000 0.00001 0.00001 2.06108 R27 2.06581 -0.00001 0.00000 -0.00002 -0.00002 2.06579 R28 2.06417 -0.00001 0.00000 -0.00004 -0.00004 2.06413 R29 2.61679 -0.00001 0.00000 -0.00002 -0.00002 2.61677 R30 2.62763 -0.00001 0.00000 -0.00002 -0.00002 2.62761 R31 2.05035 0.00000 0.00000 0.00001 0.00001 2.05036 R32 2.60143 0.00005 0.00000 0.00010 0.00010 2.60153 R33 2.76647 -0.00012 0.00000 -0.00032 -0.00032 2.76616 R34 2.62262 0.00003 0.00000 0.00006 0.00006 2.62267 R35 2.04614 -0.00002 0.00000 -0.00005 -0.00005 2.04610 R36 2.62102 0.00002 0.00000 0.00005 0.00005 2.62107 R37 2.04798 -0.00002 0.00000 -0.00006 -0.00006 2.04793 R38 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R39 2.04242 -0.00001 0.00000 -0.00004 -0.00004 2.04238 R40 2.65166 -0.00001 0.00000 -0.00003 -0.00003 2.65164 R41 2.65154 0.00000 0.00000 -0.00000 -0.00000 2.65154 R42 2.04258 -0.00002 0.00000 -0.00006 -0.00006 2.04251 R43 2.61468 -0.00001 0.00000 -0.00002 -0.00002 2.61465 R44 2.05293 0.00001 0.00000 0.00001 0.00001 2.05294 R45 2.61685 -0.00004 0.00000 -0.00009 -0.00009 2.61676 R46 2.05003 0.00002 0.00000 0.00006 0.00006 2.05009 R47 2.65306 0.00004 0.00000 0.00010 0.00010 2.65316 R48 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R49 2.65105 0.00003 0.00000 0.00007 0.00007 2.65112 R50 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R51 2.69286 -0.00000 0.00000 -0.00000 -0.00000 2.69286 A1 1.55446 -0.00006 0.00000 -0.00016 -0.00016 1.55430 A2 1.86644 0.00003 0.00000 0.00018 0.00018 1.86662 A3 2.08936 -0.00005 0.00000 -0.00021 -0.00021 2.08915 A4 1.91009 0.00003 0.00000 0.00013 0.00013 1.91022 A5 2.27120 0.00002 0.00000 0.00008 0.00008 2.27128 A6 1.95438 0.00002 0.00000 0.00000 0.00000 1.95438 A7 1.77775 0.00002 0.00000 0.00005 0.00005 1.77781 A8 1.78303 0.00005 0.00000 0.00022 0.00022 1.78326 A9 1.86407 0.00002 0.00000 -0.00025 -0.00025 1.86382 A10 1.89874 -0.00001 0.00000 -0.00026 -0.00026 1.89848 A11 1.93457 -0.00003 0.00000 0.00009 0.00009 1.93466 A12 1.92265 -0.00010 0.00000 -0.00073 -0.00073 1.92191 A13 1.91144 0.00002 0.00000 0.00026 0.00026 1.91170 A14 1.93125 0.00009 0.00000 0.00083 0.00083 1.93208 A15 1.93435 0.00008 0.00000 0.00011 0.00011 1.93446 A16 1.95511 -0.00026 0.00000 -0.00211 -0.00211 1.95300 A17 1.85004 0.00007 0.00000 0.00087 0.00087 1.85090 A18 1.92763 0.00011 0.00000 0.00023 0.00023 1.92785 A19 1.91384 -0.00006 0.00000 0.00041 0.00041 1.91425 A20 1.88025 0.00005 0.00000 0.00057 0.00057 1.88082 A21 1.93493 0.00005 0.00000 0.00024 0.00024 1.93517 A22 1.90249 -0.00002 0.00000 -0.00032 -0.00032 1.90218 A23 1.87705 0.00000 0.00000 0.00031 0.00031 1.87736 A24 1.89147 -0.00003 0.00000 -0.00038 -0.00038 1.89108 A25 1.95675 -0.00000 0.00000 0.00018 0.00018 1.95694 A26 1.90036 0.00001 0.00000 -0.00005 -0.00005 1.90031 A27 2.14449 0.00000 0.00000 0.00002 0.00002 2.14451 A28 2.10963 -0.00003 0.00000 -0.00012 -0.00012 2.10951 A29 2.02905 0.00003 0.00000 0.00010 0.00010 2.02916 A30 1.91858 0.00000 0.00000 0.00004 0.00004 1.91862 A31 1.93313 0.00000 0.00000 0.00000 0.00000 1.93314 A32 1.92900 -0.00000 0.00000 -0.00003 -0.00003 1.92897 A33 1.89695 0.00000 0.00000 0.00003 0.00003 1.89697 A34 1.89319 -0.00000 0.00000 -0.00001 -0.00001 1.89319 A35 1.89210 -0.00000 0.00000 -0.00003 -0.00003 1.89207 A36 1.98677 0.00005 0.00000 0.00014 0.00013 1.98691 A37 2.11238 0.00017 0.00000 0.00067 0.00067 2.11305 A38 2.18395 -0.00022 0.00000 -0.00088 -0.00088 2.18307 A39 2.07782 0.00000 0.00000 0.00002 0.00002 2.07783 A40 2.04442 0.00001 0.00000 0.00004 0.00004 2.04447 A41 2.16089 -0.00001 0.00000 -0.00006 -0.00006 2.16082 A42 2.13331 -0.00001 0.00000 -0.00006 -0.00006 2.13325 A43 2.05037 0.00001 0.00000 0.00002 0.00002 2.05039 A44 2.09949 0.00001 0.00000 0.00004 0.00004 2.09952 A45 1.99978 0.00001 0.00000 0.00004 0.00004 1.99983 A46 2.07754 -0.00023 0.00000 -0.00092 -0.00092 2.07662 A47 2.20586 0.00022 0.00000 0.00088 0.00088 2.20673 A48 2.04720 -0.00000 0.00000 -0.00001 -0.00001 2.04718 A49 2.11374 -0.00002 0.00000 -0.00015 -0.00015 2.11359 A50 2.12225 0.00003 0.00000 0.00016 0.00016 2.12241 A51 2.06881 -0.00000 0.00000 -0.00002 -0.00002 2.06879 A52 2.12407 -0.00002 0.00000 -0.00015 -0.00015 2.12392 A53 2.09030 0.00003 0.00000 0.00016 0.00016 2.09047 A54 1.93424 -0.00005 0.00000 -0.00022 -0.00022 1.93402 A55 2.13482 0.00002 0.00000 0.00007 0.00007 2.13490 A56 2.21410 0.00003 0.00000 0.00015 0.00015 2.21425 A57 1.92935 -0.00002 0.00000 -0.00002 -0.00002 1.92933 A58 2.10619 0.00001 0.00000 -0.00000 -0.00000 2.10619 A59 2.24762 0.00001 0.00000 0.00003 0.00003 2.24764 A60 2.06979 -0.00001 0.00000 -0.00003 -0.00003 2.06976 A61 2.08630 -0.00000 0.00000 -0.00002 -0.00002 2.08628 A62 2.12710 0.00001 0.00000 0.00005 0.00005 2.12715 A63 2.12517 0.00010 0.00000 0.00042 0.00042 2.12559 A64 2.08778 -0.00017 0.00000 -0.00066 -0.00066 2.08712 A65 2.07024 0.00006 0.00000 0.00024 0.00024 2.07048 A66 2.01936 -0.00004 0.00000 -0.00018 -0.00018 2.01919 A67 2.11424 0.00001 0.00000 0.00002 0.00002 2.11426 A68 2.14954 0.00003 0.00000 0.00016 0.00016 2.14970 A69 2.11170 -0.00004 0.00000 -0.00018 -0.00018 2.11152 A70 2.09509 0.00002 0.00000 0.00011 0.00011 2.09520 A71 2.07639 0.00002 0.00000 0.00006 0.00006 2.07645 A72 2.10872 -0.00001 0.00000 -0.00007 -0.00007 2.10865 A73 2.06811 -0.00000 0.00000 -0.00002 -0.00002 2.06809 A74 2.10635 0.00002 0.00000 0.00010 0.00010 2.10645 A75 2.09453 -0.00001 0.00000 -0.00000 -0.00000 2.09452 A76 2.10318 -0.00001 0.00000 -0.00010 -0.00010 2.10308 A77 2.08548 0.00002 0.00000 0.00010 0.00010 2.08558 A78 2.09701 -0.00002 0.00000 -0.00008 -0.00008 2.09693 A79 2.10167 -0.00001 0.00000 -0.00008 -0.00008 2.10158 A80 2.08451 0.00003 0.00000 0.00016 0.00016 2.08467 A81 2.08418 0.00002 0.00000 0.00009 0.00009 2.08427 A82 2.09782 -0.00001 0.00000 -0.00004 -0.00004 2.09779 A83 2.10118 -0.00001 0.00000 -0.00005 -0.00005 2.10113 A84 3.14085 0.00000 0.00000 0.00004 0.00004 3.14089 A85 3.14167 -0.00000 0.00000 -0.00002 -0.00002 3.14165 D1 0.00732 0.00001 0.00000 -0.00035 -0.00035 0.00697 D2 -3.12159 0.00008 0.00000 0.00527 0.00527 -3.11632 D3 -0.00706 0.00001 0.00000 0.00065 0.00065 -0.00641 D4 -3.14120 -0.00002 0.00000 -0.00088 -0.00088 3.14111 D5 -2.84751 0.00005 0.00000 0.00080 0.00080 -2.84671 D6 -0.77262 -0.00006 0.00000 -0.00035 -0.00035 -0.77296 D7 1.35462 0.00003 0.00000 0.00058 0.00058 1.35520 D8 3.00670 -0.00000 0.00000 -0.00038 -0.00038 3.00632 D9 0.01779 -0.00001 0.00000 -0.00037 -0.00037 0.01742 D10 -1.03219 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D47 1.25449 0.00001 0.00000 -0.00343 -0.00343 1.25107 D48 -3.03950 -0.00002 0.00000 -0.00285 -0.00285 -3.04235 D49 0.09834 -0.00001 0.00000 -0.00248 -0.00248 0.09586 D50 1.19135 -0.00004 0.00000 -0.00276 -0.00276 1.18859 D51 -1.95399 -0.00003 0.00000 -0.00238 -0.00238 -1.95638 D52 -0.93140 0.00002 0.00000 -0.00256 -0.00256 -0.93396 D53 2.20643 0.00002 0.00000 -0.00218 -0.00218 2.20425 D54 1.11959 -0.00010 0.00000 -0.00145 -0.00145 1.11814 D55 -0.97699 -0.00010 0.00000 -0.00151 -0.00151 -0.97849 D56 -3.07430 -0.00010 0.00000 -0.00145 -0.00145 -3.07576 D57 -1.05764 0.00010 0.00000 0.00102 0.00102 -1.05662 D58 3.12897 0.00009 0.00000 0.00096 0.00096 3.12993 D59 1.03165 0.00010 0.00000 0.00101 0.00101 1.03267 D60 -3.12712 0.00000 0.00000 -0.00008 -0.00008 -3.12719 D61 1.05949 0.00000 0.00000 -0.00013 -0.00013 1.05936 D62 -1.03782 0.00000 0.00000 -0.00008 -0.00008 -1.03790 D63 1.79260 -0.00002 0.00000 0.00183 0.00183 1.79444 D64 -1.33480 0.00006 0.00000 0.00811 0.00811 -1.32669 D65 -2.32525 -0.00001 0.00000 0.00062 0.00063 -2.32462 D66 0.83053 0.00007 0.00000 0.00690 0.00690 0.83743 D67 -0.23540 0.00001 0.00000 0.00161 0.00161 -0.23379 D68 2.92038 0.00009 0.00000 0.00788 0.00788 2.92826 D69 0.00340 -0.00000 0.00000 0.00002 0.00002 0.00342 D70 3.13311 -0.00000 0.00000 -0.00008 -0.00008 3.13303 D71 -3.13460 -0.00001 0.00000 -0.00034 -0.00034 -3.13494 D72 -0.00489 -0.00001 0.00000 -0.00044 -0.00044 -0.00533 D73 -3.13650 0.00000 0.00000 0.00015 0.00015 -3.13635 D74 0.01285 -0.00000 0.00000 -0.00018 -0.00018 0.01267 D75 0.00158 0.00001 0.00000 0.00051 0.00051 0.00208 D76 -3.13226 0.00000 0.00000 0.00017 0.00018 -3.13208 D77 3.13445 -0.00000 0.00000 -0.00003 -0.00003 3.13441 D78 -0.00463 0.00001 0.00000 0.00024 0.00024 -0.00439 D79 0.00453 0.00000 0.00000 0.00007 0.00007 0.00460 D80 -3.13454 0.00001 0.00000 0.00034 0.00034 -3.13420 D81 0.00182 -0.00000 0.00000 -0.00020 -0.00020 0.00162 D82 -3.14084 -0.00001 0.00000 -0.00045 -0.00045 -3.14129 D83 3.13544 0.00000 0.00000 0.00014 0.00014 3.13558 D84 -0.00722 -0.00000 0.00000 -0.00011 -0.00011 -0.00733 D85 0.00583 -0.00003 0.00000 -0.00084 -0.00084 0.00498 D86 3.13919 0.00001 0.00000 0.00084 0.00084 3.14003 D87 -3.13707 -0.00005 0.00000 -0.00259 -0.00259 -3.13966 D88 -0.00370 -0.00002 0.00000 -0.00091 -0.00091 -0.00461 D89 -3.08497 -0.00001 0.00000 -0.00019 -0.00019 -3.08515 D90 0.05736 0.00001 0.00000 0.00059 0.00059 0.05796 D91 0.05798 0.00002 0.00000 0.00163 0.00163 0.05961 D92 -3.08288 0.00003 0.00000 0.00241 0.00241 -3.08047 D93 3.14042 0.00001 0.00000 0.00032 0.00032 3.14074 D94 -0.00078 0.00001 0.00000 0.00028 0.00028 -0.00051 D95 -0.00370 0.00000 0.00000 0.00004 0.00004 -0.00366 D96 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D97 3.13974 -0.00001 0.00000 -0.00025 -0.00025 3.13948 D98 -0.00224 -0.00000 0.00000 -0.00021 -0.00021 -0.00246 D99 -0.00081 -0.00000 0.00000 -0.00001 -0.00001 -0.00082 D100 3.14039 0.00000 0.00000 0.00003 0.00003 3.14043 D101 -3.13976 0.00001 0.00000 0.00052 0.00052 -3.13924 D102 0.00718 0.00001 0.00000 0.00047 0.00047 0.00766 D103 0.00110 -0.00000 0.00000 -0.00025 -0.00025 0.00085 D104 -3.13514 -0.00001 0.00000 -0.00030 -0.00030 -3.13544 D105 3.14024 -0.00001 0.00000 -0.00054 -0.00054 3.13970 D106 0.00098 -0.00000 0.00000 -0.00026 -0.00026 0.00072 D107 -0.00064 0.00000 0.00000 0.00021 0.00021 -0.00042 D108 -3.13990 0.00001 0.00000 0.00049 0.00049 -3.13941 D109 -0.00087 0.00000 0.00000 0.00012 0.00012 -0.00074 D110 -3.14016 0.00000 0.00000 0.00003 0.00003 -3.14013 D111 3.13543 0.00000 0.00000 0.00017 0.00017 3.13560 D112 -0.00386 0.00000 0.00000 0.00007 0.00007 -0.00378 D113 -0.00005 -0.00000 0.00000 -0.00004 -0.00004 -0.00010 D114 -3.14095 0.00000 0.00000 0.00006 0.00006 -3.14089 D115 3.13916 -0.00001 0.00000 -0.00033 -0.00033 3.13883 D116 -0.00174 -0.00000 0.00000 -0.00023 -0.00023 -0.00197 D117 0.00016 0.00000 0.00000 0.00005 0.00005 0.00021 D118 -3.14064 -0.00000 0.00000 -0.00009 -0.00009 -3.14073 D119 3.13947 0.00000 0.00000 0.00014 0.00014 3.13961 D120 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D121 0.00030 -0.00000 0.00000 -0.00009 -0.00009 0.00021 D122 3.14110 0.00000 0.00000 0.00005 0.00005 3.14115 D123 3.14121 -0.00000 0.00000 -0.00019 -0.00019 3.14102 D124 -0.00118 -0.00000 0.00000 -0.00005 -0.00005 -0.00123 Item Value Threshold Converged? Maximum Force 0.000263 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.077986 0.000006 NO RMS Displacement 0.015768 0.000004 NO Predicted change in Energy=-3.567436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.729734 -1.519946 2.594074 2 9 0 -3.553254 -0.977534 1.750502 3 9 0 -6.967814 -0.972288 -1.460715 4 8 0 -0.808655 0.332508 -1.237005 5 7 0 -2.184577 1.995031 0.823910 6 7 0 1.581380 -1.053149 0.209702 7 7 0 -1.964407 2.762787 -0.277191 8 7 0 -3.831751 3.450491 0.817967 9 7 0 8.731072 0.717281 -1.714146 10 6 0 -1.515724 -0.177434 -0.130703 11 6 0 -0.855065 -1.540972 0.236351 12 6 0 -1.378631 0.814004 1.047348 13 6 0 -2.987836 -0.400349 -0.481255 14 6 0 -0.761727 -2.445349 -0.987693 15 6 0 0.498176 -1.357839 0.857384 16 6 0 -3.939507 -0.789264 0.460552 17 6 0 -3.449458 -0.215665 -1.786165 18 6 0 2.663912 -0.921762 1.049439 19 6 0 -5.278201 -0.986950 0.166770 20 6 0 -4.782197 -0.404363 -2.134892 21 6 0 -3.306402 2.411736 1.444643 22 6 0 2.385482 -1.136024 2.380523 23 6 0 -5.677662 -0.787126 -1.147251 24 6 0 3.966520 -0.575499 0.478489 25 6 0 -2.980918 3.616527 -0.222514 26 6 0 5.121989 -0.492080 1.270236 27 6 0 4.073431 -0.316306 -0.896346 28 6 0 6.344493 -0.160620 0.713450 29 6 0 5.292538 0.015690 -1.462943 30 6 0 6.442272 0.097280 -0.663182 31 6 0 7.699533 0.437969 -1.240979 32 1 0 -1.508342 -2.002070 0.987382 33 1 0 -0.328188 1.109872 1.128190 34 1 0 -1.695304 0.373485 1.994248 35 1 0 -0.101339 -1.997543 -1.731284 36 1 0 -1.747310 -2.591733 -1.437376 37 1 0 -0.359844 -3.422840 -0.711829 38 1 0 -1.025556 1.279940 -1.300435 39 1 0 -2.723579 0.078343 -2.537089 40 1 0 -5.981589 -1.282815 0.934918 41 1 0 -5.131034 -0.258847 -3.150558 42 1 0 -3.684908 1.933223 2.337991 43 1 0 3.055507 -1.094230 3.227522 44 1 0 -3.099573 4.392607 -0.965389 45 1 0 5.066636 -0.693768 2.336284 46 1 0 3.178318 -0.379412 -1.506031 47 1 0 7.233362 -0.099670 1.332882 48 1 0 5.367595 0.215496 -2.527008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.398841 0.000000 3 F 8.717425 4.687342 0.000000 4 O 4.524974 4.263125 6.299824 0.000000 5 N 4.897116 3.401175 6.074854 2.984043 0.000000 6 N 2.574573 5.361366 8.711231 3.118537 4.883757 7 N 5.817591 4.541583 6.354966 2.857143 1.360275 8 N 6.976170 4.533717 5.881179 4.804564 2.198086 9 N 9.358812 12.875591 15.791577 9.559399 11.279440 10 C 3.777411 2.886281 5.667981 1.408507 2.465411 11 C 2.840931 3.144891 6.369391 2.383874 3.823106 12 C 3.504980 2.903965 6.381237 2.403119 1.447169 13 C 4.952925 2.373516 4.138440 2.420139 2.843682 14 C 3.988719 4.176700 6.396029 2.789418 5.002338 15 C 1.759542 4.166098 7.827084 2.991913 4.294184 16 C 5.185327 1.359635 3.591019 3.733940 3.311209 17 C 6.193003 3.619287 3.613478 2.752438 3.646861 18 C 2.546521 6.256817 9.953572 4.342781 5.662720 19 C 6.501628 2.341739 2.346000 4.867072 4.346787 20 C 7.347723 4.115230 2.356687 4.139834 4.610774 21 C 5.750626 3.411984 5.770499 4.213451 1.348126 22 C 1.713038 5.974163 10.112669 5.044363 5.754301 23 C 7.455820 3.598102 1.340537 4.996886 4.881344 24 C 3.980511 7.637189 11.112049 5.154580 6.675548 25 C 6.934368 5.032470 6.203685 4.066042 2.087682 26 C 4.701166 8.702077 12.403711 6.491435 7.731160 27 C 4.981174 8.099960 11.075104 4.936777 6.889428 28 C 6.075363 9.985400 13.513080 7.430677 8.797958 29 C 6.295772 9.463654 12.300095 6.113589 8.065651 30 C 6.771870 10.338841 13.476292 7.277399 8.957423 31 C 8.192629 11.729357 14.736627 8.508842 10.216841 32 H 2.796943 2.411159 6.071199 3.299653 4.057195 33 H 3.191231 3.891732 7.424450 2.535604 2.079007 34 H 3.134594 2.310116 6.445714 3.350943 2.058759 35 H 4.430294 5.007891 6.947866 2.484702 5.177794 36 H 4.851501 4.003703 5.465969 3.077728 5.132545 37 H 3.967011 4.715980 7.087405 3.818361 5.919584 38 H 5.107602 4.560007 6.356780 0.974011 2.523396 39 H 6.388171 4.492958 4.502881 2.328466 3.906473 40 H 6.917433 2.579765 2.609239 5.838302 5.017360 41 H 8.302997 5.198682 2.595829 4.763858 5.436725 42 H 5.610616 2.972370 5.800831 4.859600 2.132429 43 H 2.447797 6.772807 11.066228 6.074481 6.540593 44 H 7.892505 6.034923 6.632551 4.669741 3.128447 45 H 4.422414 8.644429 12.622312 6.952746 7.880165 46 H 4.909913 7.501788 10.163541 4.058960 6.310883 47 H 6.775321 10.830334 14.499623 8.453705 9.661490 48 H 7.123693 9.965037 12.438253 6.310615 8.451669 6 7 8 9 10 6 N 0.000000 7 N 5.231734 0.000000 8 N 7.067867 2.271405 0.000000 9 N 7.612734 10.983725 13.103685 0.000000 10 C 3.236481 2.977864 4.407470 10.406952 0.000000 11 C 2.484943 4.474003 5.840688 10.039829 1.558985 12 C 3.598552 2.428023 3.608528 10.480521 1.545816 13 C 4.667044 3.330838 4.150800 11.836467 1.529605 14 C 2.976932 5.392211 6.888134 10.032108 2.538973 15 C 1.298329 4.932660 6.470692 8.871272 2.534851 16 C 5.532879 4.130660 4.256158 12.943823 2.568782 17 C 5.476696 3.654252 4.513132 12.216420 2.545848 18 C 1.376335 6.062772 7.833506 6.865442 4.406373 19 C 6.860034 5.023829 4.712448 14.237344 3.860056 20 C 6.812720 4.628373 4.947993 13.566266 3.839025 21 C 6.117264 2.211086 1.322016 12.559854 3.520233 22 C 2.316444 6.417609 7.882366 7.776090 4.737569 23 C 7.389572 5.210292 5.022636 14.498146 4.327449 24 C 2.447303 6.847709 8.782760 5.401841 5.530333 25 C 6.542725 1.328591 1.354284 12.157356 4.068090 26 C 3.738374 7.950202 9.793767 4.836793 6.791235 27 C 2.824288 6.805855 8.922978 4.840529 5.643062 28 C 4.872126 8.863718 10.798471 3.515636 7.905434 29 C 4.208664 7.849574 10.012645 3.518359 6.940072 30 C 5.070866 8.827580 10.908408 2.593749 7.980520 31 C 6.462175 9.986261 12.094836 1.168750 9.302279 32 H 3.324398 4.950859 5.929364 10.933377 2.139969 33 H 3.027991 2.717432 4.224889 9.502800 2.156898 34 H 3.994564 3.307660 3.926323 11.071572 2.202539 35 H 2.736942 5.314712 7.077834 9.240241 2.806269 36 H 4.019985 5.483069 6.777901 10.991936 2.754971 37 H 3.198907 6.405117 7.850930 10.039422 3.493770 38 H 3.810503 2.031577 4.132027 9.781592 1.931961 39 H 5.230469 3.590226 4.884243 11.501935 2.704631 40 H 7.601130 5.828710 5.199969 15.082451 4.722432 41 H 7.548427 5.235842 5.585385 13.970472 4.711328 42 H 6.417306 3.238437 2.152705 13.116970 3.905724 43 H 3.358865 7.235961 8.596206 7.740394 5.745811 44 H 7.276566 2.102029 2.145699 12.410996 4.908212 45 H 4.098599 8.259152 9.932847 5.641377 7.048411 46 H 2.438827 6.150698 8.319266 5.663844 4.895545 47 H 5.840853 9.766522 11.632089 3.492123 8.871000 48 H 4.840917 8.081376 10.309317 3.496500 7.299093 11 12 13 14 15 11 C 0.000000 12 C 2.545142 0.000000 13 C 2.522834 2.529985 0.000000 14 C 1.524761 3.891703 3.064975 0.000000 15 C 1.500160 2.876698 3.855000 2.484823 0.000000 16 C 3.182626 3.077804 1.394249 3.865012 4.491523 17 C 3.546532 3.657505 1.396422 3.582311 4.886382 18 C 3.664387 4.399437 5.878534 4.266876 2.217535 19 C 4.458241 4.384689 2.451490 4.884491 5.829325 20 C 4.726208 4.816153 2.440136 4.652513 6.143710 21 C 4.805509 2.535131 3.423213 5.998576 5.387892 22 C 3.906738 4.443930 6.132172 4.792090 2.435380 23 C 5.073468 5.085425 2.797911 5.190528 6.518071 24 C 4.923257 5.552024 7.022454 5.291725 3.575616 25 C 5.597285 3.469007 4.025207 6.500512 6.165597 26 C 6.155832 6.634274 8.297313 6.597849 4.722248 27 C 5.203161 5.897502 7.073957 5.283930 4.116164 28 C 7.346198 7.791535 9.411544 7.655862 5.969378 29 C 6.565350 7.172403 8.348736 6.552610 5.500582 30 C 7.532872 8.037794 9.444981 7.646428 6.305693 31 C 8.903923 9.369680 10.747084 8.942628 7.712820 32 H 1.097010 2.819697 2.628936 2.157510 2.111409 33 H 2.846040 1.094305 3.456126 4.159869 2.616450 34 H 2.731546 1.091310 2.897856 4.208249 3.016835 35 H 2.155957 4.154163 3.527814 1.090675 2.733101 36 H 2.168309 4.231882 2.693555 1.093168 3.439568 37 H 2.164652 4.699306 4.011853 1.092291 2.731823 38 H 3.216880 2.419472 2.710161 3.747692 3.733071 39 H 3.715574 3.898496 2.127306 3.552255 4.895383 40 H 5.180336 5.059299 3.427367 5.682858 6.480663 41 H 5.603472 5.731837 3.426149 5.343184 6.997098 42 H 4.949235 2.870073 3.725536 6.227123 5.524624 43 H 4.943607 5.296800 7.124499 5.845069 3.496710 44 H 6.456729 4.451870 4.818641 7.226594 7.023811 45 H 6.339875 6.743604 8.538099 6.934455 4.847573 46 H 4.544590 5.358150 6.250765 4.478920 3.704890 47 H 8.288690 8.665031 10.385297 8.649204 6.868174 48 H 7.031560 7.658055 8.624246 6.856981 6.135205 16 17 18 19 20 16 C 0.000000 17 C 2.370001 0.000000 18 C 6.630949 6.775879 0.000000 19 C 1.384734 2.784445 7.991277 0.000000 20 C 2.755831 1.390471 8.114938 2.425505 0.000000 21 C 3.408175 4.166752 6.849310 4.131830 4.787636 22 C 6.619064 7.228754 1.376668 7.978405 8.502936 23 C 2.367745 2.387398 8.627018 1.387858 1.387011 24 C 7.908937 7.762402 1.463786 9.259121 9.132311 25 C 4.560314 4.165361 7.353778 5.159559 4.803057 26 C 9.102451 9.104268 2.505098 10.470266 10.473562 27 C 8.140764 7.576000 2.477782 9.435730 8.942254 28 C 10.306299 10.108046 3.773446 11.664848 11.488068 29 C 9.464588 8.751028 3.755070 10.742521 10.105853 30 C 10.479984 9.960189 4.271711 11.799739 11.331650 31 C 11.826603 11.181434 5.696697 13.131402 12.542017 32 H 2.767491 3.827759 4.310293 3.989449 4.797852 33 H 4.134498 4.471336 3.617514 5.461100 5.725278 34 H 2.956459 4.208999 4.644685 4.245892 5.213804 35 H 4.582098 3.793153 4.066490 5.605694 4.961004 36 H 3.414199 2.943580 5.332161 4.197118 3.805477 37 H 4.596106 4.581036 4.301228 5.558393 5.540174 38 H 3.984192 2.889303 4.897099 5.037506 4.200661 39 H 3.349190 1.085001 6.548928 3.869340 2.152366 40 H 2.153768 3.867142 8.653795 1.082747 3.410858 41 H 3.839426 2.165901 8.879224 3.399479 1.083716 42 H 3.316856 4.656374 7.079465 3.972429 5.164788 43 H 7.528568 8.259752 2.219715 8.878648 9.521607 44 H 5.439722 4.693854 8.094431 5.913361 5.216310 45 H 9.199896 9.473491 2.735147 10.573948 10.820105 46 H 7.395868 6.635715 2.662553 8.641763 7.985355 47 H 11.228067 11.129446 4.651456 12.597074 12.509675 48 H 9.826353 8.858622 4.625390 11.046958 10.176261 21 22 23 24 25 21 C 0.000000 22 C 6.772002 0.000000 23 C 4.751158 8.808019 0.000000 24 C 7.921643 2.536061 9.782539 0.000000 25 C 2.082517 7.626323 5.245925 8.144409 0.000000 26 C 8.916297 3.022561 11.070851 1.403185 9.206849 27 C 8.208799 3.776107 9.765676 1.403133 8.104633 28 C 10.014561 4.405033 12.181417 2.425301 10.104759 29 C 9.388124 4.954760 11.004065 2.424249 9.107951 30 C 10.238959 5.219456 12.161796 2.808093 10.068555 31 C 11.499519 6.620564 13.433502 4.233092 11.189841 32 H 4.787879 4.225251 4.839005 5.680511 5.933040 33 H 3.265693 3.738501 6.114990 4.659089 3.891619 34 H 2.655592 4.368139 5.203383 5.937538 4.133299 35 H 6.308779 4.881951 5.735990 4.842808 6.487384 36 H 5.980928 5.811661 4.334564 6.354809 6.445166 37 H 6.882939 4.725355 5.951115 5.314286 7.527427 38 H 3.744152 5.569696 5.092967 5.614985 3.231871 39 H 4.651730 7.194449 3.377468 7.367405 4.235826 40 H 4.589788 8.492302 2.161829 9.983662 5.860651 41 H 5.619357 9.373383 2.142690 9.799783 5.311776 42 H 1.081809 6.802332 4.849565 8.264127 3.144090 43 H 7.479595 1.080781 9.772470 2.942144 8.398357 44 H 3.126481 8.476244 5.788717 8.757655 1.080852 45 H 8.974795 2.717745 11.295294 2.162323 9.480992 46 H 7.651705 4.038113 8.872617 2.144303 7.453264 47 H 10.835418 5.066905 13.165037 3.410081 10.980023 48 H 9.789572 5.899447 11.176166 3.409061 9.304589 26 27 28 29 30 26 C 0.000000 27 C 2.413389 0.000000 28 C 1.383615 2.788082 0.000000 29 C 2.785172 1.384729 2.423712 0.000000 30 C 2.414248 2.415952 1.403990 1.402912 0.000000 31 C 3.716843 3.719720 2.452394 2.453816 1.425000 32 H 6.805980 6.127514 8.070502 7.505159 8.387127 33 H 5.682505 5.050444 6.805206 6.285202 7.076262 34 H 6.910057 6.489195 8.158679 7.804494 8.564950 35 H 6.209565 4.577377 7.134406 5.763594 6.953270 36 H 7.676390 6.273062 8.718580 7.507247 8.654445 37 H 6.524448 5.416505 7.590891 6.658609 7.659138 38 H 6.894977 5.358261 7.774868 6.445390 7.587703 39 H 8.739224 7.003366 9.636028 8.088007 9.355464 40 H 11.136747 10.266016 12.379041 11.599215 12.602020 41 H 11.167913 9.476653 12.109001 10.562872 11.842942 42 H 9.196936 8.701330 10.373629 9.935721 10.720890 43 H 2.909278 4.318289 4.243773 5.313820 5.294095 44 H 9.821011 8.580828 10.617945 9.478000 10.468427 45 H 1.086370 3.402768 2.133250 3.871496 3.393365 46 H 3.390901 1.084862 3.872806 2.151253 3.404560 47 H 2.148443 3.873184 1.085127 3.405399 2.156127 48 H 3.870407 2.148659 3.405343 1.085261 2.154705 31 32 33 34 35 31 C 0.000000 32 H 9.782860 0.000000 33 H 8.396947 3.331182 0.000000 34 H 9.936489 2.586889 1.778013 0.000000 35 H 8.186923 3.061180 4.228957 4.694900 0.000000 36 H 9.922726 2.506842 4.722066 4.535555 1.774448 37 H 8.952061 2.494985 4.892050 4.849576 1.771323 38 H 8.765821 4.029736 2.532481 3.482120 3.432449 39 H 10.509543 4.269287 4.498468 4.655907 3.440170 40 H 13.959538 4.531006 6.141925 4.715691 6.495907 41 H 12.990592 5.769338 6.576351 6.218770 5.507743 42 H 12.027065 4.695542 3.661843 2.551365 6.697156 43 H 6.624357 5.164409 4.551335 5.123022 5.947386 44 H 11.503729 6.872934 4.779120 5.185052 7.100001 45 H 4.583643 6.838240 5.815216 6.854185 6.704692 46 H 4.602146 5.551118 4.631703 6.047396 3.664046 47 H 2.670418 8.952982 7.660413 8.965621 8.172446 48 H 2.672320 8.034118 6.826590 8.387566 5.953147 36 37 38 39 40 36 H 0.000000 37 H 1.772631 0.000000 38 H 3.940753 4.785997 0.000000 39 H 3.048241 4.601859 2.420006 0.000000 40 H 5.026944 6.236625 6.010555 4.951990 0.000000 41 H 4.452745 6.222741 4.758757 2.507166 4.296867 42 H 6.203459 7.003204 4.553798 5.303879 4.193598 43 H 6.860819 5.710125 6.541723 8.246423 9.325272 44 H 7.129684 8.285627 3.755329 4.607004 6.642861 45 H 8.017022 6.795992 7.364513 9.221354 11.152312 46 H 5.400082 4.734110 4.524188 6.008744 9.522513 47 H 9.723023 8.537041 8.777666 10.684056 13.273776 48 H 7.725912 7.023954 6.596204 8.092343 11.959676 41 42 43 44 45 41 H 0.000000 42 H 6.084457 0.000000 43 H 10.411398 7.442441 0.000000 44 H 5.526104 4.159748 9.250453 0.000000 45 H 11.588229 9.137319 2.235915 10.171490 0.000000 46 H 8.471383 8.199308 4.788796 7.904200 4.292779 47 H 13.153131 11.151301 4.693962 11.499223 2.460583 48 H 10.527822 10.419530 6.338434 9.569736 4.956707 46 47 48 46 H 0.000000 47 H 4.957930 0.000000 48 H 2.487819 4.298741 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2914512 0.0613995 0.0598563 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.9753484517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3105.9708493732 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= -0.000190 0.000427 0.000484 Rot= 1.000000 -0.000470 0.000004 -0.000046 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27657392 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 0.000003480 -0.000078384 -0.000001580 2 9 0.000004442 0.000057211 -0.000022766 3 9 -0.000000442 0.000000335 -0.000004583 4 8 -0.000061228 -0.000091202 -0.000007169 5 7 -0.000048873 -0.000072748 0.000026652 6 7 -0.000043708 -0.000011972 -0.000003212 7 7 -0.000085928 0.000047282 -0.000003165 8 7 -0.000026496 0.000032230 -0.000003222 9 7 0.000000832 0.000003165 0.000005618 10 6 0.000045423 0.000076553 -0.000058865 11 6 0.000093130 -0.000165129 0.000011011 12 6 0.000006232 0.000067295 -0.000025574 13 6 0.000056811 0.000021293 -0.000006132 14 6 -0.000023460 -0.000017666 0.000002830 15 6 -0.000041598 0.000019355 0.000063168 16 6 0.000015335 0.000028511 0.000069086 17 6 0.000004902 0.000028675 -0.000007867 18 6 0.000062932 0.000000514 0.000053893 19 6 -0.000009329 -0.000003747 -0.000021077 20 6 -0.000018346 -0.000007086 0.000000216 21 6 0.000028003 -0.000010008 -0.000072585 22 6 -0.000001375 0.000064295 -0.000030572 23 6 0.000007095 0.000005937 -0.000009070 24 6 0.000025734 -0.000007281 0.000023463 25 6 -0.000012873 0.000013397 0.000048477 26 6 -0.000012581 -0.000010706 -0.000006584 27 6 -0.000001796 0.000013637 -0.000051142 28 6 0.000010765 0.000009165 -0.000016595 29 6 0.000005863 0.000005908 0.000008705 30 6 -0.000001213 -0.000000072 0.000013291 31 6 0.000003746 0.000001206 0.000005132 32 1 0.000024030 0.000016810 -0.000042796 33 1 -0.000011060 -0.000006837 -0.000001140 34 1 -0.000029695 -0.000023647 -0.000002625 35 1 -0.000012419 0.000003237 0.000011355 36 1 -0.000018001 0.000006539 -0.000019403 37 1 -0.000017428 -0.000009560 0.000004138 38 1 0.000052722 0.000066693 0.000034348 39 1 -0.000006839 -0.000011103 -0.000000663 40 1 0.000004454 -0.000002830 -0.000001198 41 1 0.000005194 0.000006525 -0.000003469 42 1 0.000010455 -0.000033553 -0.000005536 43 1 0.000010487 -0.000026001 0.000001840 44 1 0.000006229 0.000005411 0.000017830 45 1 -0.000011473 -0.000015304 0.000005712 46 1 0.000005300 0.000001832 0.000014781 47 1 0.000000593 -0.000003179 0.000002748 48 1 0.000001972 0.000005004 0.000004295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165129 RMS 0.000033207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216707 RMS 0.000040929 Search for a local minimum. Step number 2 out of a maximum of 200 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 2 DE= -1.48D-06 DEPred=-3.57D-06 R= 4.14D-01 Trust test= 4.14D-01 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00215 0.00286 0.00429 0.00441 0.00634 Eigenvalues --- 0.01075 0.01211 0.01307 0.01425 0.01584 Eigenvalues --- 0.01672 0.01704 0.01758 0.01758 0.01798 Eigenvalues --- 0.01960 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02146 0.02165 0.02170 0.02173 0.02183 Eigenvalues --- 0.02203 0.02211 0.02212 0.02216 0.02230 Eigenvalues --- 0.02237 0.02256 0.02260 0.02273 0.02357 Eigenvalues --- 0.02458 0.02490 0.02527 0.03865 0.04668 Eigenvalues --- 0.04844 0.05221 0.05409 0.05641 0.05721 Eigenvalues --- 0.05830 0.06778 0.06931 0.09283 0.12666 Eigenvalues --- 0.15702 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16174 Eigenvalues --- 0.16767 0.17713 0.18761 0.21885 0.22004 Eigenvalues --- 0.22372 0.22928 0.23150 0.23434 0.23508 Eigenvalues --- 0.23695 0.23964 0.24070 0.24622 0.24888 Eigenvalues --- 0.24998 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25964 0.27942 0.28695 0.29118 Eigenvalues --- 0.29689 0.29924 0.32504 0.33553 0.34082 Eigenvalues --- 0.34330 0.34464 0.34550 0.34662 0.34744 Eigenvalues --- 0.35236 0.35366 0.35382 0.35399 0.35425 Eigenvalues --- 0.35544 0.35661 0.35777 0.35884 0.35901 Eigenvalues --- 0.36532 0.38721 0.41412 0.41716 0.42244 Eigenvalues --- 0.42861 0.43078 0.44292 0.45031 0.45125 Eigenvalues --- 0.46638 0.46676 0.46937 0.47060 0.47173 Eigenvalues --- 0.47591 0.48010 0.48353 0.48817 0.50533 Eigenvalues --- 0.52597 0.53032 0.54316 0.57083 0.57313 Eigenvalues --- 0.60392 0.64727 1.22236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.56323577D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89160 0.10840 Iteration 1 RMS(Cart)= 0.01332937 RMS(Int)= 0.00003070 Iteration 2 RMS(Cart)= 0.00007141 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32505 0.00001 -0.00001 0.00016 0.00015 3.32520 R2 3.23717 0.00004 -0.00002 0.00031 0.00029 3.23746 R3 2.56934 -0.00003 -0.00000 -0.00003 -0.00003 2.56931 R4 2.53325 0.00000 0.00000 -0.00002 -0.00002 2.53323 R5 2.66169 -0.00003 -0.00001 0.00008 0.00007 2.66176 R6 1.84061 0.00005 0.00000 0.00006 0.00006 1.84067 R7 2.57055 0.00003 -0.00001 0.00015 0.00014 2.57069 R8 2.73475 0.00007 0.00001 0.00004 0.00004 2.73480 R9 2.54759 -0.00003 -0.00001 0.00004 0.00003 2.54762 R10 2.45349 0.00002 0.00002 -0.00017 -0.00016 2.45333 R11 2.60090 0.00006 0.00002 -0.00016 -0.00014 2.60076 R12 2.51067 0.00002 -0.00001 0.00008 0.00007 2.51075 R13 2.49825 0.00001 -0.00001 0.00015 0.00014 2.49839 R14 2.55923 -0.00004 -0.00002 0.00012 0.00010 2.55933 R15 2.20862 0.00000 -0.00000 0.00001 0.00001 2.20862 R16 2.94606 0.00021 0.00003 0.00015 0.00018 2.94624 R17 2.92117 -0.00003 -0.00002 0.00010 0.00008 2.92125 R18 2.89053 -0.00008 0.00001 -0.00027 -0.00026 2.89028 R19 2.88138 -0.00000 -0.00001 0.00005 0.00005 2.88143 R20 2.83489 0.00005 0.00005 -0.00043 -0.00038 2.83451 R21 2.07305 -0.00005 -0.00000 -0.00004 -0.00005 2.07300 R22 2.06794 -0.00001 -0.00001 0.00003 0.00003 2.06797 R23 2.06228 0.00001 -0.00001 0.00009 0.00008 2.06236 R24 2.63475 -0.00002 -0.00000 0.00002 0.00001 2.63476 R25 2.63886 0.00001 -0.00000 0.00004 0.00004 2.63890 R26 2.06108 -0.00002 -0.00000 -0.00003 -0.00003 2.06105 R27 2.06579 0.00002 0.00000 0.00001 0.00002 2.06581 R28 2.06413 0.00001 0.00000 -0.00003 -0.00003 2.06410 R29 2.61677 0.00001 0.00000 -0.00002 -0.00002 2.61675 R30 2.62761 0.00001 0.00000 -0.00001 -0.00000 2.62761 R31 2.05036 -0.00001 -0.00000 -0.00001 -0.00001 2.05035 R32 2.60153 -0.00002 -0.00001 0.00008 0.00007 2.60160 R33 2.76616 0.00003 0.00003 -0.00029 -0.00026 2.76590 R34 2.62267 0.00001 -0.00001 0.00007 0.00006 2.62273 R35 2.04610 -0.00000 0.00001 -0.00005 -0.00005 2.04605 R36 2.62107 -0.00000 -0.00001 0.00006 0.00005 2.62112 R37 2.04793 -0.00000 0.00001 -0.00007 -0.00006 2.04787 R38 2.04432 0.00000 -0.00000 0.00001 0.00001 2.04433 R39 2.04238 0.00001 0.00000 -0.00003 -0.00002 2.04236 R40 2.65164 -0.00002 0.00000 -0.00005 -0.00005 2.65159 R41 2.65154 0.00004 0.00000 0.00005 0.00005 2.65159 R42 2.04251 -0.00001 0.00001 -0.00008 -0.00007 2.04244 R43 2.61465 0.00002 0.00000 -0.00001 -0.00000 2.61465 R44 2.05294 0.00001 -0.00000 0.00003 0.00003 2.05297 R45 2.61676 0.00001 0.00001 -0.00009 -0.00008 2.61668 R46 2.05009 -0.00001 -0.00001 0.00005 0.00004 2.05013 R47 2.65316 -0.00001 -0.00001 0.00009 0.00008 2.65323 R48 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R49 2.65112 0.00000 -0.00001 0.00008 0.00007 2.65119 R50 2.05085 -0.00000 -0.00000 -0.00000 -0.00000 2.05085 R51 2.69286 0.00000 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1.91425 -0.00001 -0.00004 0.00006 0.00002 1.91427 A20 1.88082 -0.00002 -0.00006 0.00058 0.00052 1.88134 A21 1.93517 0.00005 -0.00003 0.00037 0.00034 1.93551 A22 1.90218 0.00006 0.00003 0.00050 0.00054 1.90271 A23 1.87736 -0.00008 -0.00003 -0.00053 -0.00056 1.87680 A24 1.89108 0.00002 0.00004 0.00011 0.00015 1.89123 A25 1.95694 -0.00005 -0.00002 -0.00048 -0.00050 1.95644 A26 1.90031 0.00002 0.00001 0.00005 0.00005 1.90037 A27 2.14451 -0.00010 -0.00000 -0.00024 -0.00024 2.14427 A28 2.10951 0.00008 0.00001 0.00008 0.00009 2.10961 A29 2.02916 0.00002 -0.00001 0.00016 0.00015 2.02930 A30 1.91862 -0.00001 -0.00000 0.00002 0.00002 1.91864 A31 1.93314 -0.00000 -0.00000 -0.00002 -0.00002 1.93311 A32 1.92897 -0.00000 0.00000 -0.00004 -0.00004 1.92893 A33 1.89697 0.00000 -0.00000 0.00001 0.00000 1.89698 A34 1.89319 0.00001 0.00000 0.00009 0.00009 1.89328 A35 1.89207 -0.00000 0.00000 -0.00005 -0.00005 1.89202 A36 1.98691 -0.00003 -0.00001 0.00007 0.00006 1.98696 A37 2.11305 0.00006 -0.00007 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2.13476 A56 2.21425 -0.00001 -0.00002 0.00019 0.00017 2.21442 A57 1.92933 0.00001 0.00000 0.00001 0.00001 1.92934 A58 2.10619 -0.00000 0.00000 -0.00001 -0.00001 2.10619 A59 2.24764 -0.00001 -0.00000 -0.00000 -0.00000 2.24764 A60 2.06976 -0.00000 0.00000 -0.00004 -0.00003 2.06972 A61 2.08628 -0.00000 0.00000 -0.00002 -0.00002 2.08626 A62 2.12715 0.00000 -0.00000 0.00006 0.00005 2.12720 A63 2.12559 -0.00002 -0.00005 0.00041 0.00036 2.12595 A64 2.08712 0.00002 0.00007 -0.00067 -0.00060 2.08652 A65 2.07048 -0.00000 -0.00003 0.00026 0.00023 2.07071 A66 2.01919 0.00001 0.00002 -0.00016 -0.00015 2.01904 A67 2.11426 -0.00000 -0.00000 0.00001 0.00001 2.11427 A68 2.14970 -0.00001 -0.00002 0.00016 0.00014 2.14985 A69 2.11152 0.00000 0.00002 -0.00019 -0.00017 2.11135 A70 2.09520 -0.00001 -0.00001 0.00007 0.00006 2.09526 A71 2.07645 0.00001 -0.00001 0.00011 0.00011 2.07656 A72 2.10865 -0.00001 0.00001 -0.00010 -0.00009 2.10856 A73 2.06809 -0.00001 0.00000 -0.00006 -0.00005 2.06803 A74 2.10645 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3.12769 D26 0.01951 0.00000 0.00001 0.00007 0.00007 0.01959 D27 -3.12909 -0.00001 -0.00002 0.00013 0.00011 -3.12898 D28 -0.00855 0.00001 0.00002 0.00010 0.00012 -0.00843 D29 -3.14111 0.00001 0.00007 -0.00060 -0.00053 3.14155 D30 -0.90984 -0.00001 -0.00045 0.00213 0.00168 -0.90816 D31 1.25058 0.00002 -0.00033 0.00133 0.00101 1.25159 D32 -2.98631 0.00004 -0.00034 0.00157 0.00123 -2.98508 D33 -2.96827 -0.00012 -0.00054 0.00214 0.00160 -2.96667 D34 -0.80785 -0.00008 -0.00042 0.00135 0.00093 -0.80693 D35 1.23843 -0.00007 -0.00043 0.00158 0.00116 1.23959 D36 1.18625 0.00002 -0.00046 0.00240 0.00193 1.18818 D37 -2.93652 0.00005 -0.00034 0.00160 0.00126 -2.93526 D38 -0.89023 0.00007 -0.00035 0.00183 0.00149 -0.88874 D39 1.28210 0.00010 0.00039 0.01043 0.01083 1.29293 D40 -0.80467 -0.00000 0.00034 0.00953 0.00987 -0.79480 D41 -2.90239 0.00000 0.00032 0.00969 0.01001 -2.89237 D42 -2.96417 0.00014 0.00049 0.01021 0.01070 -2.95347 D43 1.23225 0.00003 0.00044 0.00931 0.00974 1.24199 D44 -0.86547 0.00003 0.00041 0.00947 0.00989 -0.85558 D45 -0.84763 0.00012 0.00045 0.01010 0.01054 -0.83709 D46 -2.93440 0.00001 0.00039 0.00919 0.00959 -2.92482 D47 1.25107 0.00001 0.00037 0.00935 0.00973 1.26079 D48 -3.04235 0.00006 0.00031 0.00664 0.00695 -3.03540 D49 0.09586 0.00004 0.00027 0.00614 0.00641 0.10227 D50 1.18859 0.00009 0.00030 0.00656 0.00686 1.19546 D51 -1.95638 0.00007 0.00026 0.00606 0.00632 -1.95006 D52 -0.93396 0.00005 0.00028 0.00698 0.00726 -0.92670 D53 2.20425 0.00003 0.00024 0.00648 0.00671 2.21097 D54 1.11814 0.00003 0.00016 -0.00049 -0.00033 1.11781 D55 -0.97849 0.00004 0.00016 -0.00049 -0.00033 -0.97882 D56 -3.07576 0.00004 0.00016 -0.00039 -0.00023 -3.07598 D57 -1.05662 -0.00003 -0.00011 0.00162 0.00151 -1.05511 D58 3.12993 -0.00002 -0.00010 0.00161 0.00151 3.13143 D59 1.03267 -0.00002 -0.00011 0.00172 0.00161 1.03427 D60 -3.12719 -0.00001 0.00001 0.00059 0.00059 -3.12660 D61 1.05936 -0.00000 0.00001 0.00058 0.00059 1.05995 D62 -1.03790 0.00000 0.00001 0.00069 0.00069 -1.03721 D63 1.79444 0.00007 -0.00020 0.00536 0.00516 1.79960 D64 -1.32669 0.00003 -0.00088 0.01066 0.00978 -1.31691 D65 -2.32462 0.00004 -0.00007 0.00428 0.00421 -2.32041 D66 0.83743 0.00001 -0.00075 0.00958 0.00883 0.84626 D67 -0.23379 0.00003 -0.00017 0.00498 0.00480 -0.22899 D68 2.92826 -0.00000 -0.00085 0.01028 0.00942 2.93769 D69 0.00342 0.00002 -0.00000 0.00052 0.00052 0.00394 D70 3.13303 -0.00000 0.00001 -0.00029 -0.00028 3.13275 D71 -3.13494 0.00004 0.00004 0.00100 0.00104 -3.13390 D72 -0.00533 0.00002 0.00005 0.00019 0.00024 -0.00509 D73 -3.13635 -0.00000 -0.00002 0.00027 0.00025 -3.13610 D74 0.01267 0.00001 0.00002 0.00042 0.00044 0.01311 D75 0.00208 -0.00002 -0.00005 -0.00021 -0.00026 0.00182 D76 -3.13208 -0.00000 -0.00002 -0.00006 -0.00008 -3.13216 D77 3.13441 -0.00003 0.00000 -0.00092 -0.00091 3.13350 D78 -0.00439 -0.00002 -0.00003 -0.00043 -0.00046 -0.00484 D79 0.00460 -0.00000 -0.00001 -0.00012 -0.00013 0.00447 D80 -3.13420 0.00000 -0.00004 0.00037 0.00033 -3.13387 D81 0.00162 0.00001 0.00002 0.00015 0.00017 0.00179 D82 -3.14129 0.00001 0.00005 -0.00015 -0.00010 -3.14139 D83 3.13558 -0.00001 -0.00002 -0.00000 -0.00002 3.13556 D84 -0.00733 -0.00001 0.00001 -0.00030 -0.00029 -0.00762 D85 0.00498 0.00001 0.00009 -0.00055 -0.00046 0.00452 D86 3.14003 -0.00002 -0.00009 0.00044 0.00034 3.14038 D87 -3.13966 0.00002 0.00028 -0.00229 -0.00201 3.14152 D88 -0.00461 -0.00001 0.00010 -0.00130 -0.00120 -0.00581 D89 -3.08515 0.00002 0.00002 0.00066 0.00068 -3.08447 D90 0.05796 0.00002 -0.00006 0.00157 0.00151 0.05946 D91 0.05961 0.00001 -0.00018 0.00246 0.00229 0.06189 D92 -3.08047 0.00001 -0.00026 0.00338 0.00312 -3.07735 D93 3.14074 -0.00000 -0.00003 0.00032 0.00029 3.14103 D94 -0.00051 -0.00001 -0.00003 0.00006 0.00003 -0.00048 D95 -0.00366 -0.00001 -0.00000 -0.00017 -0.00017 -0.00383 D96 3.13828 -0.00001 -0.00000 -0.00044 -0.00044 3.13784 D97 3.13948 -0.00000 0.00003 -0.00034 -0.00032 3.13917 D98 -0.00246 0.00000 0.00002 -0.00007 -0.00005 -0.00251 D99 -0.00082 -0.00000 0.00000 -0.00005 -0.00005 -0.00086 D100 3.14043 0.00000 -0.00000 0.00022 0.00022 3.14065 D101 -3.13924 0.00000 -0.00006 0.00069 0.00064 -3.13860 D102 0.00766 0.00001 -0.00005 0.00070 0.00065 0.00831 D103 0.00085 0.00000 0.00003 -0.00021 -0.00018 0.00067 D104 -3.13544 0.00000 0.00003 -0.00020 -0.00017 -3.13561 D105 3.13970 -0.00000 0.00006 -0.00073 -0.00068 3.13902 D106 0.00072 -0.00000 0.00003 -0.00034 -0.00031 0.00041 D107 -0.00042 -0.00000 -0.00002 0.00015 0.00013 -0.00030 D108 -3.13941 0.00000 -0.00005 0.00054 0.00049 -3.13892 D109 -0.00074 -0.00000 -0.00001 0.00012 0.00011 -0.00064 D110 -3.14013 0.00000 -0.00000 0.00005 0.00005 -3.14008 D111 3.13560 -0.00000 -0.00002 0.00011 0.00009 3.13569 D112 -0.00378 -0.00000 -0.00001 0.00004 0.00003 -0.00375 D113 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00009 D114 -3.14089 0.00000 -0.00001 0.00011 0.00011 -3.14079 D115 3.13883 -0.00000 0.00004 -0.00040 -0.00037 3.13846 D116 -0.00197 -0.00000 0.00002 -0.00029 -0.00027 -0.00223 D117 0.00021 -0.00000 -0.00001 0.00004 0.00003 0.00024 D118 -3.14073 0.00000 0.00001 -0.00008 -0.00007 -3.14080 D119 3.13961 -0.00000 -0.00002 0.00010 0.00009 3.13970 D120 -0.00133 -0.00000 -0.00000 -0.00002 -0.00002 -0.00134 D121 0.00021 -0.00000 0.00001 -0.00010 -0.00009 0.00012 D122 3.14115 -0.00000 -0.00001 0.00002 0.00002 3.14116 D123 3.14102 0.00000 0.00002 -0.00021 -0.00019 3.14083 D124 -0.00123 -0.00000 0.00001 -0.00009 -0.00008 -0.00132 Item Value Threshold Converged? Maximum Force 0.000217 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.074070 0.000006 NO RMS Displacement 0.013346 0.000004 NO Predicted change in Energy=-4.288814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.728050 -1.535014 2.595788 2 9 0 -3.554322 -0.948853 1.753026 3 9 0 -6.966341 -0.948409 -1.460990 4 8 0 -0.798994 0.318423 -1.241810 5 7 0 -2.176401 1.989396 0.821294 6 7 0 1.578686 -1.062575 0.212111 7 7 0 -1.964993 2.756571 -0.282020 8 7 0 -3.826668 3.441429 0.824460 9 7 0 8.716711 0.743437 -1.715180 10 6 0 -1.509446 -0.183718 -0.134060 11 6 0 -0.856956 -1.550076 0.237506 12 6 0 -1.366633 0.810293 1.041195 13 6 0 -2.982749 -0.398737 -0.483945 14 6 0 -0.766579 -2.457906 -0.984234 15 6 0 0.496207 -1.370566 0.859278 16 6 0 -3.938090 -0.771029 0.460868 17 6 0 -3.441886 -0.222776 -1.790959 18 6 0 2.660806 -0.929417 1.051979 19 6 0 -5.278061 -0.961043 0.167891 20 6 0 -4.775802 -0.404414 -2.138926 21 6 0 -3.295189 2.404259 1.448742 22 6 0 2.382983 -1.146645 2.382747 23 6 0 -5.674954 -0.770674 -1.148344 24 6 0 3.961373 -0.576706 0.480674 25 6 0 -2.982829 3.608404 -0.221622 26 6 0 5.117709 -0.491504 1.270917 27 6 0 4.064741 -0.311958 -0.893400 28 6 0 6.337902 -0.153110 0.713240 29 6 0 5.281485 0.027047 -1.460822 30 6 0 6.432248 0.110238 -0.662641 31 6 0 7.687136 0.458159 -1.241286 32 1 0 -1.513290 -2.006152 0.988899 33 1 0 -0.316156 1.107870 1.115245 34 1 0 -1.676980 0.370709 1.990670 35 1 0 -0.102725 -2.015423 -1.727905 36 1 0 -1.752267 -2.600141 -1.435037 37 1 0 -0.370394 -3.436851 -0.705356 38 1 0 -1.008438 1.267421 -1.307317 39 1 0 -2.713164 0.058310 -2.544067 40 1 0 -5.984240 -1.243619 0.938443 41 1 0 -5.122621 -0.265669 -3.156196 42 1 0 -3.666956 1.925585 2.344833 43 1 0 3.052816 -1.104005 3.229839 44 1 0 -3.108019 4.383239 -0.964669 45 1 0 5.064893 -0.697263 2.336330 46 1 0 3.168669 -0.376085 -1.501608 47 1 0 7.227534 -0.090849 1.331445 48 1 0 5.353791 0.231217 -2.524249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.403697 0.000000 3 F 8.718097 4.687406 0.000000 4 O 4.527057 4.262261 6.299926 0.000000 5 N 4.899605 3.376403 6.064903 2.990952 0.000000 6 N 2.574625 5.360515 8.708030 3.110370 4.877120 7 N 5.826831 4.516365 6.334850 2.867981 1.360350 8 N 6.974816 4.495663 5.861016 4.815543 2.198134 9 N 9.359192 12.863535 15.776091 9.536947 11.253710 10 C 3.779479 2.885836 5.667733 1.408544 2.465756 11 C 2.841472 3.151834 6.369575 2.383909 3.822251 12 C 3.507837 2.896081 6.380493 2.403386 1.447192 13 C 4.954383 2.373471 4.138329 2.420219 2.838489 14 C 3.987756 4.188239 6.398666 2.788440 5.002601 15 C 1.759619 4.169342 7.826332 2.990786 4.293438 16 C 5.187911 1.359622 3.591004 3.733623 3.294450 17 C 6.193052 3.619345 3.613475 2.753061 3.649524 18 C 2.546691 6.254571 9.949740 4.334603 5.654312 19 C 6.503653 2.341811 2.345997 4.866861 4.330395 20 C 7.347663 4.115303 2.356690 4.140328 4.609784 21 C 5.746307 3.376848 5.760580 4.221466 1.348143 22 C 1.713189 5.973881 10.110562 5.040716 5.749858 23 C 7.456622 3.598163 1.340528 4.996985 4.872098 24 C 3.980758 7.631713 11.105095 5.140943 6.661318 25 C 6.939970 4.999444 6.178102 4.078468 2.087867 26 C 4.702478 8.697455 12.397433 6.478977 7.717581 27 C 4.980342 8.090694 11.063996 4.916776 6.869371 28 C 6.076519 9.978500 13.504172 7.414839 8.780396 29 C 6.295227 9.452655 12.286609 6.091395 8.042321 30 C 6.772155 10.329022 13.464036 7.257385 8.935442 31 C 8.192969 11.718190 14.722469 8.487281 10.192560 32 H 2.797797 2.422309 6.070959 3.299990 4.053666 33 H 3.204249 3.888778 7.422279 2.532206 2.079424 34 H 3.127638 2.306975 6.452237 3.350003 2.058400 35 H 4.428916 5.016769 6.951186 2.483529 5.180455 36 H 4.851187 4.017200 5.469502 3.076375 5.131741 37 H 3.964986 4.729817 7.090123 3.817534 5.919161 38 H 5.109135 4.556215 6.358469 0.974041 2.533055 39 H 6.387389 4.492987 4.502894 2.329716 3.916996 40 H 6.920011 2.579716 2.609397 5.837830 4.996574 41 H 8.302223 5.198727 2.595989 4.764429 5.439297 42 H 5.599536 2.936889 5.799144 4.865407 2.132369 43 H 2.447923 6.771951 11.063977 6.070864 6.535666 44 H 7.900506 6.001355 6.599958 4.683068 3.128588 45 H 4.424630 8.642593 12.618768 6.944053 7.870820 46 H 4.907993 7.491283 10.151238 4.036358 6.289765 47 H 6.776981 10.824155 14.491349 8.438857 9.644774 48 H 7.122628 9.951991 12.422064 6.285620 8.425416 6 7 8 9 10 6 N 0.000000 7 N 5.233326 0.000000 8 N 7.062498 2.271379 0.000000 9 N 7.611014 10.963824 13.079193 0.000000 10 C 3.229362 2.979045 4.407944 10.389121 0.000000 11 C 2.484079 4.477148 5.837708 10.036347 1.559083 12 C 3.587467 2.428360 3.608549 10.453511 1.545858 13 C 4.661744 3.321531 4.143790 11.819384 1.529469 14 C 2.979673 5.396301 6.887501 10.035719 2.539011 15 C 1.298247 4.938959 6.468675 8.869810 2.533371 16 C 5.530071 4.109617 4.229588 12.929531 2.568499 17 C 5.470256 3.651660 4.518282 12.197163 2.545813 18 C 1.376260 6.063338 7.825815 6.865100 4.399290 19 C 6.857641 4.999949 4.681814 14.223391 3.859776 20 C 6.807354 4.619585 4.947021 13.547879 3.838916 21 C 6.107606 2.211127 1.322089 12.532138 3.520194 22 C 2.316381 6.421913 7.876449 7.776987 4.734189 23 C 7.385888 5.191896 5.004991 14.482191 4.327211 24 C 2.446506 6.842093 8.770244 5.401647 5.519256 25 C 6.543210 1.328631 1.354338 12.137462 4.069240 26 C 3.737897 7.945204 9.781062 4.836804 6.781436 27 C 2.822419 6.793184 8.905801 4.840455 5.627131 28 C 4.871180 8.854086 10.782002 3.515644 7.893017 29 C 4.206745 7.832708 9.991945 3.518336 6.922533 30 C 5.069294 8.812582 10.888235 2.593752 7.964691 31 C 6.460508 9.968274 12.072071 1.168753 9.285207 32 H 3.324764 4.950030 5.920718 10.932758 2.140635 33 H 3.019422 2.718313 4.225370 9.472951 2.157059 34 H 3.977051 3.307629 3.925625 11.040881 2.202257 35 H 2.738379 5.322645 7.082341 9.240883 2.806127 36 H 4.021499 5.483526 6.775621 10.993520 2.755105 37 H 3.205907 6.409402 7.848369 10.053359 3.493808 38 H 3.798783 2.045433 4.148880 9.747791 1.932186 39 H 5.222344 3.599614 4.902281 11.480352 2.704745 40 H 7.599881 5.800465 5.159243 15.070105 4.722017 41 H 7.542417 5.231198 5.591752 13.950696 4.711162 42 H 6.402684 3.238452 2.152864 13.085732 3.904987 43 H 3.358788 7.239862 8.589187 7.742477 5.742559 44 H 7.280584 2.102039 2.145797 12.394985 4.909423 45 H 4.098707 8.258572 9.923426 5.641465 7.041910 46 H 2.436422 6.136401 8.301732 5.663895 4.877700 47 H 5.840090 9.757747 11.615912 3.492221 8.859523 48 H 4.838696 8.060372 10.285919 3.496597 7.279367 11 12 13 14 15 11 C 0.000000 12 C 2.545000 0.000000 13 C 2.522909 2.529750 0.000000 14 C 1.524786 3.891471 3.066248 0.000000 15 C 1.499957 2.873919 3.853807 2.485049 0.000000 16 C 3.185937 3.074044 1.394256 3.871996 4.492344 17 C 3.543764 3.659919 1.396443 3.578251 4.883621 18 C 3.663772 4.387136 5.872852 4.269591 2.217484 19 C 4.460715 4.381731 2.451436 4.890957 5.829914 20 C 4.724122 4.817792 2.440089 4.650163 6.141396 21 C 4.800921 2.534986 3.419018 5.996156 5.382514 22 C 3.906663 4.437227 6.129304 4.793298 2.435369 23 C 5.073575 5.084798 2.797809 5.192864 6.517181 24 C 4.921673 5.534039 7.013058 5.295129 3.575043 25 C 5.598219 3.469326 4.015718 6.503342 6.169455 26 C 6.155089 6.617713 8.288882 6.601309 4.722338 27 C 5.199517 5.873834 7.059908 5.287248 4.114240 28 C 7.344645 7.771458 9.400431 7.659448 5.968998 29 C 6.561409 7.146400 8.332655 6.556005 5.498643 30 C 7.529900 8.013468 9.430437 7.649960 6.304411 31 C 8.900637 9.343685 10.730996 8.946217 7.711425 32 H 1.096983 2.820745 2.629137 2.157525 2.111599 33 H 2.850889 1.094320 3.455140 4.162385 2.620705 34 H 2.726800 1.091354 2.901861 4.204752 3.005799 35 H 2.155980 4.153318 3.529256 1.090660 2.732778 36 H 2.168322 4.232198 2.695337 1.093177 3.439676 37 H 2.164636 4.699060 4.012924 1.092277 2.732876 38 H 3.216786 2.419252 2.711443 3.747124 3.730558 39 H 3.710736 3.902913 2.127362 3.543108 4.891268 40 H 5.184041 5.054840 3.427239 5.691676 6.482173 41 H 5.600251 5.734390 3.426030 5.338392 6.994001 42 H 4.941371 2.869640 3.724593 6.221725 5.513928 43 H 4.943617 5.290201 7.121632 5.846301 3.496694 44 H 6.458849 4.452175 4.807710 7.230766 7.030184 45 H 6.340398 6.731614 8.532738 6.937728 4.848496 46 H 4.539651 5.333133 6.235070 4.481945 3.702004 47 H 8.287643 8.646156 10.374985 8.652813 6.868143 48 H 7.026640 7.629667 8.605671 6.860172 6.132707 16 17 18 19 20 16 C 0.000000 17 C 2.370131 0.000000 18 C 6.627210 6.769379 0.000000 19 C 1.384725 2.784541 7.988005 0.000000 20 C 2.755920 1.390469 8.109293 2.425594 0.000000 21 C 3.386985 4.173547 6.837009 4.110671 4.790847 22 C 6.617451 7.225127 1.376705 7.976944 8.499684 23 C 2.367755 2.387413 8.622733 1.387890 1.387038 24 C 7.901877 7.752021 1.463649 9.252712 9.123059 25 C 4.534065 4.165513 7.352856 5.128319 4.795155 26 C 9.096252 9.094722 2.505209 10.464663 10.464997 27 C 8.129581 7.560623 2.477254 9.425264 8.928330 28 C 10.297646 10.095550 3.773385 11.656790 11.476603 29 C 9.451475 8.733190 3.754591 10.730007 10.089351 30 C 10.468180 9.943969 4.271367 11.788501 11.316566 31 C 11.813302 11.163376 5.696352 13.118546 12.524960 32 H 2.772002 3.824594 4.311197 3.992469 4.795084 33 H 4.132417 4.470663 3.607886 5.458790 5.724078 34 H 2.959134 4.215191 4.624700 4.250161 5.220831 35 H 4.587948 3.790456 4.067464 5.611583 4.960034 36 H 3.423146 2.938257 5.334021 4.205621 3.802425 37 H 4.603818 4.576339 4.308552 5.565733 5.537004 38 H 3.983041 2.894178 4.884232 5.037060 4.204716 39 H 3.349310 1.084996 6.541154 3.869431 2.152377 40 H 2.153637 3.867211 8.651499 1.082723 3.410981 41 H 3.839486 2.165774 8.873050 3.399597 1.083684 42 H 3.300691 4.665928 7.061379 3.958201 5.173251 43 H 7.526675 8.256279 2.219736 8.876907 9.518420 44 H 5.411806 4.691438 8.097562 5.878191 5.204036 45 H 9.196548 9.467046 2.735524 10.571112 10.814479 46 H 7.383313 6.618661 2.661749 8.629986 7.970044 47 H 11.220147 11.117705 4.651484 12.589719 12.498875 48 H 9.810936 8.837860 4.624786 11.032016 10.156828 21 22 23 24 25 21 C 0.000000 22 C 6.761873 0.000000 23 C 4.742187 8.805698 0.000000 24 C 7.904492 2.536538 9.774974 0.000000 25 C 2.082702 7.627921 5.223282 8.138201 0.000000 26 C 8.899097 3.023922 11.064011 1.403160 9.200850 27 C 8.187310 3.775997 9.753824 1.403159 8.092514 28 C 9.993875 4.406331 12.171918 2.425162 10.094503 29 C 9.363548 4.954987 10.989885 2.424174 9.091789 30 C 10.214866 5.220219 12.148920 2.807897 10.053623 31 C 11.473231 6.621409 13.418798 4.232896 11.171926 32 H 4.778948 4.226406 4.838766 5.680981 5.928587 33 H 3.265958 3.738282 6.113058 4.640876 3.892433 34 H 2.654734 4.351940 5.209603 5.913434 4.133056 35 H 6.310032 4.881698 5.738905 4.844029 6.495485 36 H 5.978362 5.812781 4.337812 6.356879 6.444586 37 H 6.878454 4.728901 5.953411 5.324593 7.529571 38 H 3.757325 5.562915 5.094652 5.594348 3.249178 39 H 4.667413 7.190002 3.377493 7.355388 4.250839 40 H 4.560528 8.491516 2.161947 9.978454 5.822057 41 H 5.627919 9.369637 2.142795 9.789918 5.310261 42 H 1.081813 6.785411 4.848108 8.241841 3.144296 43 H 7.468427 1.080768 9.770034 2.943030 8.399310 44 H 3.126651 8.481504 5.760704 8.755933 1.080814 45 H 8.960928 2.719695 11.291265 2.162349 9.478804 46 H 7.629964 4.037237 8.859468 2.144311 7.440125 47 H 10.815130 5.068493 13.156205 3.409939 10.970325 48 H 9.762767 5.899391 11.159307 3.408978 9.284758 26 27 28 29 30 26 C 0.000000 27 C 2.413555 0.000000 28 C 1.383613 2.788151 0.000000 29 C 2.785340 1.384687 2.423844 0.000000 30 C 2.414281 2.415903 1.404030 1.402950 0.000000 31 C 3.716851 3.719658 2.452397 2.453816 1.425000 32 H 6.807631 6.125992 8.071615 7.503599 8.386791 33 H 5.666491 5.024224 6.784406 6.256028 7.049617 34 H 6.886890 6.461521 8.132930 7.775033 8.536245 35 H 6.210329 4.578860 7.135059 5.764784 6.954070 36 H 7.678874 6.274292 8.720888 7.508425 8.656156 37 H 6.534523 5.428696 7.602408 6.671810 7.672001 38 H 6.875375 5.329438 7.750437 6.412895 7.557677 39 H 8.728056 6.985828 9.621670 8.067763 9.337078 40 H 11.132362 10.256981 12.372353 11.588254 12.592282 41 H 11.158615 9.462030 12.096644 10.545397 11.826839 42 H 9.174200 8.675938 10.347959 9.907676 10.692722 43 H 2.911411 4.318846 4.246088 5.314936 5.295880 44 H 9.819550 8.573123 10.612222 9.466063 10.457841 45 H 1.086385 3.402929 2.133325 3.871680 3.393456 46 H 3.391014 1.084884 3.872894 2.151318 3.404603 47 H 2.148384 3.873253 1.085127 3.405549 2.156223 48 H 3.870575 2.148571 3.405513 1.085261 2.154830 31 32 33 34 35 31 C 0.000000 32 H 9.782352 0.000000 33 H 8.368276 3.338597 0.000000 34 H 9.906556 2.584532 1.778094 0.000000 35 H 8.187634 3.061177 4.228949 4.690384 0.000000 36 H 9.924368 2.507070 4.723949 4.535095 1.774445 37 H 8.965607 2.494717 4.896123 4.844918 1.771358 38 H 8.733400 4.030355 2.524582 3.482493 3.431367 39 H 10.489202 4.264217 4.498642 4.662093 3.432329 40 H 13.948254 4.535790 6.139050 4.718657 6.503639 41 H 12.972305 5.765272 6.575250 6.226367 5.504636 42 H 11.997041 4.683523 3.661749 2.550113 6.694959 43 H 6.626329 5.165754 4.551250 5.106985 5.947045 44 H 11.489915 6.869054 4.780019 5.184814 7.110358 45 H 4.583721 6.841145 5.805622 6.834683 6.705209 46 H 4.602203 5.548017 4.603700 6.019471 3.666150 47 H 2.670503 8.954761 7.641396 8.940805 8.172901 48 H 2.672452 8.031490 6.794316 8.356775 5.954420 36 37 38 39 40 36 H 0.000000 37 H 1.772595 0.000000 38 H 3.940511 4.785356 0.000000 39 H 3.036550 4.591904 2.428495 0.000000 40 H 5.038170 6.247208 6.008941 4.952054 0.000000 41 H 4.446508 6.216645 4.763950 2.507020 4.297074 42 H 6.199649 6.994762 4.564986 5.319565 4.170323 43 H 6.862093 5.713694 6.534771 8.242299 9.324075 44 H 7.129299 8.289489 3.772793 4.621191 6.599698 45 H 8.019840 6.804377 7.349932 9.213433 11.150603 46 H 5.400599 4.746290 4.493004 5.989272 9.512214 47 H 9.725575 8.548263 8.754382 10.670489 13.267792 48 H 7.726515 7.037712 6.559924 8.068832 11.946394 41 42 43 44 45 41 H 0.000000 42 H 6.097693 0.000000 43 H 10.407786 7.424082 0.000000 44 H 5.520303 4.159961 9.255249 0.000000 45 H 11.581863 9.117269 2.238806 10.173720 0.000000 46 H 8.455492 8.174263 4.788516 7.895333 4.292854 47 H 13.141378 11.125776 4.696664 11.494053 2.460599 48 H 10.507210 10.390030 6.339309 9.553732 4.956891 46 47 48 46 H 0.000000 47 H 4.958018 0.000000 48 H 2.487844 4.298956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2914790 0.0615431 0.0599746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3646232344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3107.3601196068 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= -0.000711 0.002170 0.000467 Rot= 1.000000 -0.000570 0.000037 0.000044 Ang= -0.07 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27656844 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 0.000039755 -0.000039435 -0.000069370 2 9 0.000004965 -0.000125072 -0.000037216 3 9 -0.000007130 -0.000010147 -0.000011975 4 8 -0.000096558 0.000332664 -0.000104037 5 7 0.000030341 0.000145327 -0.000055225 6 7 -0.000040233 0.000027652 0.000016967 7 7 0.000143105 -0.000172426 -0.000034137 8 7 -0.000031293 -0.000025544 0.000045674 9 7 -0.000006514 0.000000446 0.000008884 10 6 -0.000047158 0.000099855 0.000130603 11 6 0.000125245 -0.000169919 -0.000116802 12 6 -0.000145640 0.000088251 0.000077155 13 6 0.000025617 -0.000024937 -0.000066301 14 6 -0.000038216 -0.000046625 0.000042558 15 6 -0.000023805 0.000070913 0.000126507 16 6 0.000000806 0.000022048 -0.000063401 17 6 0.000021291 -0.000064434 0.000020937 18 6 0.000001212 -0.000042331 0.000076075 19 6 0.000016841 0.000011322 -0.000029115 20 6 -0.000007916 -0.000006292 0.000039237 21 6 -0.000009541 0.000104288 -0.000063922 22 6 -0.000003103 0.000061889 -0.000064431 23 6 0.000015542 0.000007241 0.000002802 24 6 0.000067179 -0.000001638 0.000036733 25 6 0.000063009 -0.000196280 0.000116345 26 6 -0.000025882 -0.000020763 -0.000021912 27 6 0.000030079 0.000019865 -0.000042092 28 6 0.000016777 0.000015776 -0.000039273 29 6 0.000030724 0.000004117 0.000024872 30 6 -0.000000305 -0.000002927 0.000020690 31 6 0.000013985 0.000004399 0.000001450 32 1 -0.000053925 0.000050582 -0.000000886 33 1 -0.000005776 -0.000033064 0.000003771 34 1 0.000050393 0.000013083 -0.000034181 35 1 0.000001505 0.000007071 0.000006922 36 1 -0.000015910 0.000004215 -0.000018039 37 1 -0.000009864 -0.000025425 -0.000001200 38 1 -0.000153337 -0.000173261 0.000041245 39 1 0.000010299 0.000037937 0.000015672 40 1 -0.000025726 0.000001177 -0.000004107 41 1 -0.000018365 -0.000003096 -0.000016950 42 1 -0.000012691 0.000082680 -0.000007604 43 1 0.000023857 -0.000040368 0.000013498 44 1 0.000007337 0.000035578 0.000015384 45 1 -0.000018878 -0.000023381 0.000000142 46 1 0.000027877 -0.000008500 0.000022557 47 1 0.000009448 -0.000000060 -0.000010661 48 1 0.000020581 0.000007547 0.000006156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332664 RMS 0.000064155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484482 RMS 0.000087901 Search for a local minimum. Step number 3 out of a maximum of 200 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 2 3 DE= 5.49D-06 DEPred=-4.29D-06 R=-1.28D+00 Trust test=-1.28D+00 RLast= 4.07D-02 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00239 0.00303 0.00416 0.00466 0.00784 Eigenvalues --- 0.01109 0.01201 0.01382 0.01433 0.01667 Eigenvalues --- 0.01693 0.01712 0.01758 0.01758 0.01797 Eigenvalues --- 0.01961 0.02044 0.02045 0.02121 0.02129 Eigenvalues --- 0.02159 0.02166 0.02171 0.02173 0.02184 Eigenvalues --- 0.02204 0.02210 0.02216 0.02229 0.02237 Eigenvalues --- 0.02256 0.02259 0.02271 0.02333 0.02373 Eigenvalues --- 0.02458 0.02506 0.02531 0.04096 0.04802 Eigenvalues --- 0.04870 0.05391 0.05641 0.05717 0.05723 Eigenvalues --- 0.06006 0.06843 0.06962 0.09283 0.12685 Eigenvalues --- 0.15677 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16070 0.16270 Eigenvalues --- 0.17213 0.18290 0.18628 0.22002 0.22056 Eigenvalues --- 0.22373 0.22923 0.23254 0.23311 0.23506 Eigenvalues --- 0.23733 0.23970 0.24058 0.24624 0.24968 Eigenvalues --- 0.24997 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25343 0.27874 0.28232 0.29043 0.29290 Eigenvalues --- 0.29899 0.30048 0.32626 0.33541 0.34084 Eigenvalues --- 0.34329 0.34464 0.34552 0.34686 0.34743 Eigenvalues --- 0.35236 0.35366 0.35382 0.35400 0.35429 Eigenvalues --- 0.35545 0.35661 0.35790 0.35885 0.35904 Eigenvalues --- 0.36648 0.38845 0.41431 0.41716 0.42256 Eigenvalues --- 0.42861 0.43078 0.44280 0.45027 0.45130 Eigenvalues --- 0.46642 0.46673 0.46949 0.47060 0.47192 Eigenvalues --- 0.47593 0.48010 0.48360 0.49007 0.50631 Eigenvalues --- 0.52731 0.53032 0.54279 0.57083 0.57336 Eigenvalues --- 0.60522 0.64790 1.22237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.58892286D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35883 0.34584 0.29533 Iteration 1 RMS(Cart)= 0.00807699 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32520 -0.00005 -0.00013 0.00005 -0.00008 3.32512 R2 3.23746 -0.00002 -0.00025 0.00019 -0.00005 3.23741 R3 2.56931 -0.00001 0.00001 -0.00003 -0.00002 2.56929 R4 2.53323 0.00001 0.00002 -0.00001 0.00001 2.53324 R5 2.66176 -0.00002 -0.00008 0.00002 -0.00006 2.66170 R6 1.84067 -0.00014 -0.00004 -0.00002 -0.00005 1.84062 R7 2.57069 -0.00016 -0.00012 0.00002 -0.00010 2.57059 R8 2.73480 -0.00012 -0.00001 -0.00003 -0.00004 2.73476 R9 2.54762 0.00003 -0.00004 0.00003 -0.00001 2.54761 R10 2.45333 0.00013 0.00015 -0.00004 0.00011 2.45344 R11 2.60076 0.00016 0.00016 0.00001 0.00017 2.60092 R12 2.51075 -0.00007 -0.00006 0.00002 -0.00004 2.51071 R13 2.49839 -0.00012 -0.00013 0.00004 -0.00008 2.49830 R14 2.55933 -0.00001 -0.00011 0.00006 -0.00005 2.55927 R15 2.20862 -0.00001 -0.00001 0.00000 -0.00000 2.20862 R16 2.94624 0.00020 -0.00003 0.00045 0.00042 2.94666 R17 2.92125 0.00007 -0.00010 0.00010 0.00001 2.92125 R18 2.89028 0.00002 0.00019 -0.00020 -0.00001 2.89027 R19 2.88143 -0.00000 -0.00005 0.00003 -0.00002 2.88141 R20 2.83451 0.00019 0.00039 -0.00008 0.00031 2.83481 R21 2.07300 0.00001 0.00002 -0.00005 -0.00003 2.07297 R22 2.06797 -0.00001 -0.00003 0.00000 -0.00003 2.06794 R23 2.06236 -0.00005 -0.00007 0.00002 -0.00005 2.06231 R24 2.63476 -0.00002 -0.00002 -0.00001 -0.00003 2.63474 R25 2.63890 -0.00003 -0.00003 0.00001 -0.00002 2.63887 R26 2.06105 -0.00000 0.00002 -0.00003 -0.00001 2.06103 R27 2.06581 0.00002 -0.00000 0.00004 0.00003 2.06584 R28 2.06410 0.00002 0.00003 0.00000 0.00003 2.06413 R29 2.61675 0.00001 0.00002 -0.00000 0.00002 2.61677 R30 2.62761 0.00002 0.00001 0.00001 0.00002 2.62763 R31 2.05035 0.00000 0.00000 -0.00001 -0.00000 2.05034 R32 2.60160 -0.00007 -0.00007 0.00000 -0.00007 2.60152 R33 2.76590 0.00015 0.00026 -0.00005 0.00021 2.76611 R34 2.62273 -0.00004 -0.00006 0.00002 -0.00003 2.62270 R35 2.04605 0.00002 0.00004 -0.00002 0.00002 2.04607 R36 2.62112 -0.00004 -0.00005 0.00001 -0.00004 2.62108 R37 2.04787 0.00002 0.00006 -0.00003 0.00003 2.04790 R38 2.04433 -0.00004 -0.00000 -0.00003 -0.00003 2.04430 R39 2.04236 0.00003 0.00003 0.00001 0.00003 2.04239 R40 2.65159 -0.00002 0.00004 -0.00005 -0.00001 2.65158 R41 2.65159 0.00005 -0.00003 0.00008 0.00005 2.65163 R42 2.04244 0.00002 0.00006 -0.00004 0.00003 2.04247 R43 2.61465 0.00004 0.00001 0.00002 0.00003 2.61468 R44 2.05297 0.00000 -0.00002 0.00002 0.00000 2.05297 R45 2.61668 0.00005 0.00008 -0.00003 0.00005 2.61673 R46 2.05013 -0.00003 -0.00005 -0.00000 -0.00005 2.05009 R47 2.65323 -0.00006 -0.00008 0.00001 -0.00007 2.65317 R48 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R49 2.65119 -0.00003 -0.00007 0.00003 -0.00004 2.65116 R50 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R51 2.69286 0.00001 0.00000 0.00000 0.00001 2.69286 A1 1.55417 0.00007 0.00014 -0.00004 0.00009 1.55426 A2 1.86687 -0.00025 -0.00021 -0.00023 -0.00045 1.86642 A3 2.08951 -0.00048 -0.00017 -0.00014 -0.00030 2.08921 A4 1.91017 0.00009 -0.00001 0.00003 0.00002 1.91020 A5 2.27097 0.00039 0.00017 0.00013 0.00031 2.27128 A6 1.95448 0.00002 -0.00007 0.00014 0.00007 1.95456 A7 1.77792 -0.00011 -0.00009 -0.00004 -0.00013 1.77780 A8 1.78336 -0.00007 -0.00013 -0.00003 -0.00016 1.78320 A9 1.86374 0.00025 0.00013 0.00040 0.00053 1.86427 A10 1.89872 -0.00020 -0.00008 -0.00011 -0.00019 1.89853 A11 1.93486 -0.00014 -0.00015 -0.00037 -0.00052 1.93434 A12 1.92163 0.00002 0.00040 0.00017 0.00057 1.92220 A13 1.91182 -0.00022 -0.00015 -0.00022 -0.00038 1.91145 A14 1.93190 0.00029 -0.00013 0.00014 0.00001 1.93191 A15 1.93439 -0.00002 0.00001 -0.00001 0.00001 1.93439 A16 1.95138 0.00018 0.00167 -0.00050 0.00116 1.95254 A17 1.85168 -0.00010 -0.00076 0.00011 -0.00065 1.85103 A18 1.92829 -0.00007 -0.00034 0.00044 0.00010 1.92838 A19 1.91427 0.00002 -0.00013 -0.00030 -0.00043 1.91384 A20 1.88134 -0.00002 -0.00050 0.00024 -0.00026 1.88108 A21 1.93551 -0.00015 -0.00029 0.00009 -0.00020 1.93531 A22 1.90271 -0.00009 -0.00025 -0.00010 -0.00035 1.90237 A23 1.87680 0.00020 0.00027 0.00024 0.00051 1.87731 A24 1.89123 -0.00002 0.00002 -0.00023 -0.00021 1.89102 A25 1.95644 0.00009 0.00026 -0.00001 0.00025 1.95669 A26 1.90037 -0.00003 -0.00002 0.00001 -0.00001 1.90035 A27 2.14427 0.00012 0.00015 -0.00010 0.00005 2.14432 A28 2.10961 -0.00008 -0.00002 0.00003 0.00000 2.10961 A29 2.02930 -0.00004 -0.00012 0.00007 -0.00005 2.02925 A30 1.91864 -0.00001 -0.00002 -0.00002 -0.00004 1.91860 A31 1.93311 0.00000 0.00001 -0.00002 -0.00001 1.93310 A32 1.92893 0.00001 0.00003 -0.00001 0.00003 1.92896 A33 1.89698 0.00000 -0.00001 -0.00001 -0.00002 1.89696 A34 1.89328 0.00001 -0.00006 0.00011 0.00005 1.89333 A35 1.89202 -0.00001 0.00004 -0.00005 -0.00001 1.89200 A36 1.98696 -0.00008 -0.00008 -0.00004 -0.00012 1.98685 A37 2.11386 -0.00006 -0.00072 0.00053 -0.00018 2.11368 A38 2.18212 0.00014 0.00087 -0.00050 0.00037 2.18249 A39 2.07778 0.00001 0.00003 -0.00004 -0.00001 2.07777 A40 2.04459 -0.00003 -0.00009 0.00008 -0.00001 2.04458 A41 2.16074 0.00002 0.00007 -0.00004 0.00003 2.16077 A42 2.13315 0.00002 0.00008 -0.00005 0.00003 2.13318 A43 2.05045 -0.00003 -0.00005 0.00001 -0.00004 2.05042 A44 2.09955 0.00001 -0.00003 0.00004 0.00001 2.09956 A45 1.99979 -0.00005 0.00001 -0.00010 -0.00009 1.99969 A46 2.07577 0.00024 0.00082 -0.00031 0.00051 2.07628 A47 2.20762 -0.00018 -0.00083 0.00041 -0.00042 2.20721 A48 2.04717 0.00001 0.00001 -0.00000 0.00001 2.04718 A49 2.11342 0.00001 0.00015 -0.00009 0.00006 2.11348 A50 2.12259 -0.00002 -0.00017 0.00010 -0.00007 2.12252 A51 2.06879 0.00001 0.00001 -0.00000 0.00001 2.06880 A52 2.12376 0.00001 0.00015 -0.00009 0.00006 2.12382 A53 2.09064 -0.00002 -0.00016 0.00009 -0.00007 2.09057 A54 1.93398 -0.00003 0.00009 -0.00001 0.00008 1.93406 A55 2.13476 0.00008 0.00007 -0.00002 0.00005 2.13481 A56 2.21442 -0.00005 -0.00015 0.00002 -0.00013 2.21429 A57 1.92934 0.00004 -0.00000 0.00004 0.00004 1.92938 A58 2.10619 -0.00002 0.00000 -0.00001 -0.00001 2.10618 A59 2.24764 -0.00002 -0.00001 -0.00003 -0.00003 2.24761 A60 2.06972 0.00001 0.00003 -0.00001 0.00002 2.06974 A61 2.08626 0.00000 0.00002 -0.00001 0.00001 2.08627 A62 2.12720 -0.00002 -0.00005 0.00002 -0.00003 2.12718 A63 2.12595 -0.00012 -0.00036 0.00010 -0.00025 2.12570 A64 2.08652 0.00018 0.00058 -0.00020 0.00038 2.08690 A65 2.07071 -0.00006 -0.00022 0.00009 -0.00013 2.07058 A66 2.01904 0.00011 0.00015 0.00004 0.00018 2.01922 A67 2.11427 -0.00005 -0.00001 -0.00004 -0.00006 2.11421 A68 2.14985 -0.00007 -0.00014 0.00001 -0.00013 2.14972 A69 2.11135 0.00004 0.00016 -0.00006 0.00010 2.11145 A70 2.09526 -0.00004 -0.00007 -0.00003 -0.00011 2.09516 A71 2.07656 0.00000 -0.00009 0.00009 0.00001 2.07657 A72 2.10856 0.00000 0.00008 -0.00005 0.00002 2.10858 A73 2.06803 -0.00001 0.00004 -0.00006 -0.00002 2.06802 A74 2.10659 0.00000 -0.00012 0.00011 -0.00001 2.10658 A75 2.09452 0.00001 0.00000 0.00000 0.00000 2.09453 A76 2.10298 0.00001 0.00009 -0.00003 0.00006 2.10304 A77 2.08568 -0.00002 -0.00009 0.00003 -0.00006 2.08562 A78 2.09687 0.00002 0.00007 -0.00002 0.00005 2.09692 A79 2.10150 0.00001 0.00008 -0.00003 0.00004 2.10155 A80 2.08481 -0.00003 -0.00014 0.00005 -0.00009 2.08472 A81 2.08436 -0.00001 -0.00009 0.00004 -0.00005 2.08431 A82 2.09774 0.00000 0.00004 -0.00003 0.00001 2.09776 A83 2.10108 0.00001 0.00005 -0.00001 0.00003 2.10112 A84 3.14092 -0.00000 -0.00003 0.00002 -0.00002 3.14091 A85 3.14161 -0.00000 0.00003 -0.00003 0.00000 3.14161 D1 0.00732 -0.00002 -0.00012 0.00040 0.00028 0.00760 D2 -3.11182 -0.00011 -0.00444 0.00099 -0.00345 -3.11527 D3 -0.00634 -0.00001 -0.00024 -0.00018 -0.00042 -0.00676 D4 3.14046 0.00004 0.00068 0.00009 0.00077 3.14122 D5 -2.84448 -0.00016 -0.00167 0.00032 -0.00135 -2.84583 D6 -0.77099 -0.00011 -0.00116 0.00069 -0.00047 -0.77146 D7 1.35723 0.00003 -0.00147 0.00055 -0.00092 1.35631 D8 3.00660 0.00006 -0.00007 0.00051 0.00044 3.00704 D9 0.01770 -0.00001 -0.00007 0.00032 0.00025 0.01794 D10 -1.03178 0.00012 0.00013 0.00038 0.00050 -1.03127 D11 1.04906 -0.00005 -0.00019 0.00009 -0.00010 1.04896 D12 3.10676 -0.00002 -0.00019 0.00018 -0.00002 3.10674 D13 1.92115 0.00015 0.00010 0.00059 0.00069 1.92185 D14 -2.28119 -0.00003 -0.00021 0.00030 0.00009 -2.28110 D15 -0.22350 -0.00000 -0.00022 0.00039 0.00017 -0.22333 D16 -0.02480 -0.00000 0.00006 -0.00026 -0.00019 -0.02499 D17 3.12339 0.00001 0.00015 0.00002 0.00017 3.12356 D18 -2.99279 0.00003 0.00010 -0.00044 -0.00034 -2.99313 D19 0.15540 0.00005 0.00019 -0.00016 0.00003 0.15542 D20 -0.00607 0.00003 0.00044 -0.00050 -0.00005 -0.00612 D21 3.11205 0.00013 0.00495 -0.00111 0.00384 3.11588 D22 0.00102 -0.00004 -0.00064 0.00036 -0.00028 0.00073 D23 -3.13635 -0.00006 -0.00203 0.00081 -0.00122 -3.13757 D24 -0.00571 0.00001 0.00005 -0.00029 -0.00024 -0.00595 D25 3.12769 -0.00003 -0.00048 -0.00011 -0.00059 3.12709 D26 0.01959 0.00000 -0.00003 0.00007 0.00004 0.01963 D27 -3.12898 -0.00001 -0.00012 -0.00022 -0.00034 -3.12932 D28 -0.00843 -0.00001 -0.00002 0.00015 0.00013 -0.00830 D29 3.14155 0.00003 0.00053 -0.00004 0.00049 -3.14115 D30 -0.90816 -0.00002 -0.00231 -0.00109 -0.00340 -0.91156 D31 1.25159 0.00001 -0.00153 -0.00089 -0.00242 1.24916 D32 -2.98508 0.00003 -0.00171 -0.00080 -0.00250 -2.98758 D33 -2.96667 0.00007 -0.00251 -0.00128 -0.00379 -2.97046 D34 -0.80693 0.00010 -0.00173 -0.00108 -0.00281 -0.80974 D35 1.23959 0.00012 -0.00191 -0.00099 -0.00289 1.23670 D36 1.18818 -0.00016 -0.00250 -0.00142 -0.00392 1.18426 D37 -2.93526 -0.00013 -0.00173 -0.00121 -0.00294 -2.93820 D38 -0.88874 -0.00012 -0.00190 -0.00112 -0.00302 -0.89176 D39 1.29293 -0.00036 -0.00587 -0.00359 -0.00946 1.28347 D40 -0.79480 -0.00015 -0.00540 -0.00338 -0.00878 -0.80358 D41 -2.89237 -0.00015 -0.00555 -0.00323 -0.00878 -2.90115 D42 -2.95347 -0.00017 -0.00553 -0.00307 -0.00860 -2.96207 D43 1.24199 0.00004 -0.00506 -0.00286 -0.00792 1.23407 D44 -0.85558 0.00004 -0.00521 -0.00271 -0.00792 -0.86350 D45 -0.83709 -0.00024 -0.00554 -0.00314 -0.00869 -0.84578 D46 -2.92482 -0.00003 -0.00507 -0.00294 -0.00801 -2.93283 D47 1.26079 -0.00003 -0.00522 -0.00278 -0.00801 1.25279 D48 -3.03540 -0.00002 -0.00361 0.00133 -0.00229 -3.03769 D49 0.10227 0.00003 -0.00338 0.00170 -0.00168 0.10059 D50 1.19546 -0.00011 -0.00358 0.00119 -0.00240 1.19306 D51 -1.95006 -0.00006 -0.00335 0.00156 -0.00179 -1.95185 D52 -0.92670 -0.00018 -0.00390 0.00103 -0.00287 -0.92957 D53 2.21097 -0.00013 -0.00366 0.00140 -0.00226 2.20870 D54 1.11781 0.00010 0.00064 0.00086 0.00150 1.11931 D55 -0.97882 0.00010 0.00066 0.00089 0.00155 -0.97727 D56 -3.07598 0.00011 0.00058 0.00098 0.00156 -3.07443 D57 -1.05511 -0.00007 -0.00127 0.00119 -0.00007 -1.05519 D58 3.13143 -0.00007 -0.00125 0.00123 -0.00002 3.13141 D59 1.03427 -0.00007 -0.00133 0.00131 -0.00002 1.03426 D60 -3.12660 -0.00002 -0.00036 0.00081 0.00045 -3.12615 D61 1.05995 -0.00001 -0.00034 0.00084 0.00050 1.06045 D62 -1.03721 -0.00001 -0.00042 0.00093 0.00051 -1.03670 D63 1.79960 0.00003 -0.00385 0.00545 0.00160 1.80120 D64 -1.31691 -0.00007 -0.00867 0.00611 -0.00256 -1.31947 D65 -2.32041 0.00008 -0.00288 0.00540 0.00252 -2.31789 D66 0.84626 -0.00001 -0.00770 0.00606 -0.00164 0.84463 D67 -0.22899 0.00006 -0.00355 0.00545 0.00190 -0.22710 D68 2.93769 -0.00004 -0.00837 0.00611 -0.00226 2.93542 D69 0.00394 -0.00005 -0.00034 0.00010 -0.00023 0.00371 D70 3.13275 0.00003 0.00020 0.00025 0.00046 3.13320 D71 -3.13390 -0.00010 -0.00057 -0.00025 -0.00082 -3.13471 D72 -0.00509 -0.00002 -0.00002 -0.00010 -0.00012 -0.00522 D73 -3.13610 -0.00002 -0.00020 -0.00027 -0.00048 -3.13657 D74 0.01311 -0.00004 -0.00023 -0.00027 -0.00050 0.01261 D75 0.00182 0.00002 0.00002 0.00007 0.00009 0.00191 D76 -3.13216 0.00001 -0.00000 0.00007 0.00007 -3.13209 D77 3.13350 0.00008 0.00060 0.00018 0.00077 3.13427 D78 -0.00484 0.00006 0.00022 0.00026 0.00048 -0.00436 D79 0.00447 0.00001 0.00006 0.00003 0.00009 0.00456 D80 -3.13387 -0.00001 -0.00031 0.00012 -0.00020 -3.13407 D81 0.00179 -0.00001 -0.00005 0.00002 -0.00003 0.00176 D82 -3.14139 -0.00000 0.00020 -0.00009 0.00011 -3.14128 D83 3.13556 0.00001 -0.00003 0.00002 -0.00001 3.13555 D84 -0.00762 0.00001 0.00022 -0.00009 0.00013 -0.00749 D85 0.00452 0.00003 0.00054 -0.00005 0.00049 0.00501 D86 3.14038 -0.00002 -0.00047 -0.00035 -0.00082 3.13956 D87 3.14152 0.00005 0.00205 -0.00055 0.00151 -3.14016 D88 -0.00581 0.00000 0.00104 -0.00084 0.00020 -0.00561 D89 -3.08447 0.00003 -0.00038 0.00137 0.00099 -3.08349 D90 0.05946 0.00002 -0.00114 0.00178 0.00064 0.06011 D91 0.06189 0.00001 -0.00195 0.00188 -0.00007 0.06183 D92 -3.07735 -0.00000 -0.00271 0.00229 -0.00041 -3.07777 D93 3.14103 -0.00001 -0.00028 0.00003 -0.00025 3.14078 D94 -0.00048 0.00001 -0.00010 0.00007 -0.00002 -0.00051 D95 -0.00383 0.00001 0.00010 -0.00006 0.00004 -0.00379 D96 3.13784 0.00003 0.00028 -0.00001 0.00027 3.13811 D97 3.13917 0.00001 0.00028 -0.00005 0.00023 3.13939 D98 -0.00251 -0.00001 0.00009 -0.00010 -0.00000 -0.00251 D99 -0.00086 0.00001 0.00003 0.00005 0.00008 -0.00078 D100 3.14065 -0.00001 -0.00015 0.00001 -0.00014 3.14050 D101 -3.13860 -0.00000 -0.00056 0.00043 -0.00014 -3.13874 D102 0.00831 0.00000 -0.00056 0.00051 -0.00005 0.00826 D103 0.00067 0.00001 0.00019 0.00001 0.00021 0.00087 D104 -3.13561 0.00001 0.00020 0.00009 0.00029 -3.13532 D105 3.13902 0.00000 0.00059 -0.00045 0.00014 3.13916 D106 0.00041 -0.00000 0.00028 -0.00022 0.00006 0.00046 D107 -0.00030 -0.00001 -0.00014 -0.00005 -0.00020 -0.00049 D108 -3.13892 -0.00001 -0.00046 0.00019 -0.00028 -3.13919 D109 -0.00064 -0.00000 -0.00010 0.00002 -0.00008 -0.00072 D110 -3.14008 0.00000 -0.00004 0.00004 -0.00000 -3.14008 D111 3.13569 -0.00001 -0.00011 -0.00006 -0.00017 3.13552 D112 -0.00375 -0.00000 -0.00004 -0.00004 -0.00008 -0.00383 D113 -0.00009 0.00000 0.00001 0.00006 0.00006 -0.00003 D114 -3.14079 0.00000 -0.00009 0.00010 0.00001 -3.14077 D115 3.13846 0.00001 0.00033 -0.00019 0.00014 3.13861 D116 -0.00223 0.00000 0.00024 -0.00014 0.00010 -0.00214 D117 0.00024 -0.00000 -0.00004 -0.00002 -0.00005 0.00019 D118 -3.14080 0.00000 0.00007 -0.00002 0.00005 -3.14075 D119 3.13970 -0.00001 -0.00010 -0.00004 -0.00013 3.13957 D120 -0.00134 -0.00000 0.00001 -0.00004 -0.00003 -0.00137 D121 0.00012 0.00000 0.00008 -0.00002 0.00006 0.00019 D122 3.14116 -0.00000 -0.00002 -0.00002 -0.00004 3.14112 D123 3.14083 0.00000 0.00018 -0.00007 0.00011 3.14094 D124 -0.00132 0.00000 0.00007 -0.00006 0.00001 -0.00131 Item Value Threshold Converged? Maximum Force 0.000484 0.000002 NO RMS Force 0.000088 0.000001 NO Maximum Displacement 0.039843 0.000006 NO RMS Displacement 0.008070 0.000004 NO Predicted change in Energy=-7.878504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.731569 -1.533451 2.596344 2 9 0 -3.556576 -0.962668 1.752300 3 9 0 -6.965231 -0.964662 -1.465276 4 8 0 -0.803919 0.326671 -1.235648 5 7 0 -2.180353 1.993856 0.822638 6 7 0 1.579250 -1.056695 0.212570 7 7 0 -1.959100 2.760436 -0.279092 8 7 0 -3.825763 3.451404 0.815304 9 7 0 8.721114 0.735681 -1.717709 10 6 0 -1.513232 -0.180424 -0.129466 11 6 0 -0.856538 -1.545543 0.240183 12 6 0 -1.375576 0.812298 1.047497 13 6 0 -2.985275 -0.400238 -0.481646 14 6 0 -0.766527 -2.452629 -0.982124 15 6 0 0.497229 -1.364656 0.860629 16 6 0 -3.939919 -0.780662 0.460608 17 6 0 -3.443825 -0.221337 -1.788454 18 6 0 2.662902 -0.926959 1.051143 19 6 0 -5.278702 -0.975647 0.165431 20 6 0 -4.776526 -0.407734 -2.138597 21 6 0 -3.301909 2.412296 1.442709 22 6 0 2.386612 -1.146502 2.381811 23 6 0 -5.675057 -0.781972 -1.150465 24 6 0 3.963822 -0.576273 0.479112 25 6 0 -2.974370 3.615720 -0.225026 26 6 0 5.121086 -0.495977 1.268502 27 6 0 4.066905 -0.308937 -0.894507 28 6 0 6.341768 -0.159647 0.710604 29 6 0 5.284146 0.028025 -1.462148 30 6 0 6.435754 0.106448 -0.664737 31 6 0 7.691133 0.452192 -1.243630 32 1 0 -1.511088 -2.003394 0.992032 33 1 0 -0.324831 1.107069 1.128406 34 1 0 -1.693086 0.372976 1.994694 35 1 0 -0.104125 -2.008916 -1.726345 36 1 0 -1.752601 -2.595806 -1.431830 37 1 0 -0.368846 -3.431268 -0.704245 38 1 0 -1.017939 1.274724 -1.299599 39 1 0 -2.715579 0.066016 -2.539651 40 1 0 -5.984415 -1.264703 0.934022 41 1 0 -5.122915 -0.266754 -3.155723 42 1 0 -3.681129 1.934859 2.336314 43 1 0 3.057883 -1.107342 3.227955 44 1 0 -3.091778 4.391479 -0.968398 45 1 0 5.068565 -0.704077 2.333477 46 1 0 3.170253 -0.369494 -1.502180 47 1 0 7.232092 -0.101194 1.328185 48 1 0 5.356245 0.234231 -2.525195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.407538 0.000000 3 F 8.721297 4.687401 0.000000 4 O 4.527907 4.262317 6.299368 0.000000 5 N 4.905836 3.391062 6.073091 2.985066 0.000000 6 N 2.574537 5.362492 8.708145 3.112961 4.879822 7 N 5.826260 4.532107 6.351750 2.858786 1.360296 8 N 6.984996 4.520449 5.878685 4.806444 2.198152 9 N 9.359105 12.871171 15.780251 9.545990 11.264029 10 C 3.781515 2.885862 5.667778 1.408513 2.465572 11 C 2.841430 3.149039 6.368842 2.384540 3.823492 12 C 3.513052 2.898968 6.380898 2.403201 1.447172 13 C 4.957129 2.373442 4.138375 2.419758 2.842665 14 C 3.986805 4.181080 6.393075 2.791089 5.002729 15 C 1.759578 4.170133 7.826758 2.991312 4.295404 16 C 5.191422 1.359612 3.591016 3.733359 3.305313 17 C 6.195322 3.619285 3.613485 2.752274 3.649828 18 C 2.546670 6.258978 9.951619 4.338184 5.660432 19 C 6.507214 2.341802 2.345998 4.866491 4.341617 20 C 7.350240 4.115253 2.356684 4.139599 4.612663 21 C 5.759231 3.398689 5.768896 4.214663 1.348135 22 C 1.713161 5.979262 10.113858 5.043385 5.757608 23 C 7.459769 3.598146 1.340534 4.996432 4.879683 24 C 3.980744 7.637192 11.107462 5.146558 6.668918 25 C 6.943204 5.020998 6.200410 4.068177 2.087703 26 C 4.701848 8.703659 12.400495 6.484844 7.727165 27 C 4.980958 8.096321 11.066335 4.923951 6.876022 28 C 6.075992 9.985348 13.507728 7.421943 8.790715 29 C 6.295675 9.458991 12.289535 6.099592 8.050061 30 C 6.772123 10.335944 13.467537 7.265487 8.944937 31 C 8.192906 11.725544 14.726357 8.495982 10.202569 32 H 2.797173 2.417672 6.071656 3.300280 4.056430 33 H 3.200495 3.888089 7.423892 2.535211 2.079146 34 H 3.142516 2.305493 6.446408 3.350802 2.058737 35 H 4.428328 5.011489 6.945027 2.487058 5.179790 36 H 4.850349 4.007511 5.461983 3.078856 5.131335 37 H 3.963144 4.721252 7.083475 3.820181 5.919874 38 H 5.111262 4.556829 6.357089 0.974012 2.524331 39 H 6.389020 4.492918 4.502901 2.328693 3.912547 40 H 6.923871 2.579768 2.609340 5.837592 5.010140 41 H 8.304564 5.198692 2.595922 4.763672 5.440256 42 H 5.618603 2.958421 5.800400 4.860403 2.132376 43 H 2.447904 6.778610 11.068405 6.074015 6.545388 44 H 7.901277 6.023714 6.628632 4.672087 3.128434 45 H 4.423403 8.648566 12.621833 6.948896 7.880881 46 H 4.909163 7.496247 10.153011 4.043479 6.294377 47 H 6.776163 10.831315 14.495275 8.445933 9.656031 48 H 7.123376 9.958308 12.424956 6.294370 8.432353 6 7 8 9 10 6 N 0.000000 7 N 5.228015 0.000000 8 N 7.064022 2.271469 0.000000 9 N 7.612149 10.965228 13.084932 0.000000 10 C 3.232381 2.978229 4.408011 10.397289 0.000000 11 C 2.484512 4.475125 5.840937 10.038364 1.559307 12 C 3.594613 2.428082 3.608630 10.468782 1.545862 13 C 4.663450 3.329253 4.150138 11.826145 1.529464 14 C 2.979698 5.393749 6.888198 10.036023 2.539195 15 C 1.298303 4.934461 6.471843 8.870825 2.534689 16 C 5.531632 4.124339 4.248437 12.936233 2.568517 17 C 5.471125 3.656986 4.518235 12.202731 2.545802 18 C 1.376349 6.060471 7.831249 6.865337 4.403549 19 C 6.858593 5.017537 4.704481 14.229185 3.859806 20 C 6.807718 4.629573 4.952012 13.552522 3.838928 21 C 6.113335 2.211094 1.322046 12.544018 3.520412 22 C 2.316356 6.421043 7.885956 7.776541 4.737996 23 C 7.386360 5.207329 5.020518 14.487056 4.327249 24 C 2.447046 6.840286 8.775697 5.401766 5.524961 25 C 6.538991 1.328611 1.354310 12.137013 4.068755 26 C 3.738181 7.945333 9.789449 4.836801 6.787346 27 C 2.823683 6.790620 8.908301 4.840511 5.633803 28 C 4.871787 8.854987 10.790243 3.515623 7.899821 29 C 4.208034 7.831366 9.994836 3.518358 6.929924 30 C 5.070325 8.812829 10.893943 2.593753 7.972151 31 C 6.461607 9.969218 12.077805 1.168751 9.293110 32 H 3.324754 4.950813 5.928219 10.933581 2.140322 33 H 3.024261 2.717630 4.224982 9.490386 2.156890 34 H 3.991004 3.307693 3.926320 11.062055 2.202420 35 H 2.738589 5.318100 7.079948 9.242172 2.806954 36 H 4.021709 5.482771 6.776161 10.994510 2.754545 37 H 3.205344 6.406783 7.850509 10.050769 3.493992 38 H 3.803624 2.033362 4.134565 9.762916 1.931834 39 H 5.223098 3.597539 4.893780 11.485730 2.704693 40 H 7.600842 5.820357 5.188018 15.076001 4.722091 41 H 7.542441 5.239142 5.592526 13.954566 4.711209 42 H 6.413367 3.238412 2.152742 13.103006 3.905671 43 H 3.358790 7.240802 8.601607 7.741352 5.746873 44 H 7.272949 2.102000 2.145709 12.388332 4.908963 45 H 4.098524 8.259325 9.933879 5.641465 7.047010 46 H 2.438012 6.132102 8.301460 5.663914 4.884171 47 H 5.840565 9.759625 11.625841 3.492136 8.866325 48 H 4.840200 8.058595 10.286807 3.496546 7.287055 11 12 13 14 15 11 C 0.000000 12 C 2.545697 0.000000 13 C 2.522753 2.529754 0.000000 14 C 1.524776 3.892307 3.063597 0.000000 15 C 1.500119 2.877751 3.854821 2.485258 0.000000 16 C 3.184474 3.075356 1.394242 3.866182 4.493256 17 C 3.544425 3.659054 1.396431 3.577256 4.884335 18 C 3.664254 4.397083 5.876119 4.268820 2.217659 19 C 4.459361 4.382827 2.451451 4.884473 5.830609 20 C 4.724353 4.817274 2.440107 4.647485 6.141950 21 C 4.805248 2.535142 3.422536 5.997956 5.388659 22 C 3.906895 4.446500 6.132982 4.792110 2.435437 23 C 5.072975 5.085102 2.797850 5.187783 6.517756 24 C 4.922646 5.546203 7.017407 5.294538 3.575524 25 C 5.598238 3.469096 4.024163 6.501740 6.167236 26 C 6.155568 6.630766 8.293689 6.599833 4.722395 27 C 5.201635 5.886353 7.064845 5.288210 4.115536 28 C 7.345584 7.785600 9.406012 7.658391 5.969354 29 C 6.563691 7.159979 8.338352 6.557036 5.499948 30 C 7.531632 8.027880 9.436421 7.649998 6.305312 31 C 8.902546 9.358641 10.737455 8.946418 7.712399 32 H 1.096969 2.819497 2.629651 2.157191 2.111538 33 H 2.847455 1.094304 3.455750 4.161836 2.618571 34 H 2.731088 1.091329 2.898254 4.207613 3.017110 35 H 2.155939 4.155723 3.526775 1.090652 2.732971 36 H 2.168320 4.231357 2.691255 1.093195 3.439889 37 H 2.164659 4.699996 4.010287 1.092292 2.733094 38 H 3.217279 2.418802 2.710158 3.749288 3.732110 39 H 3.712228 3.901304 2.127325 3.545175 4.891918 40 H 5.182220 5.056501 3.427281 5.684112 6.482830 41 H 5.600844 5.733581 3.426077 5.336730 6.994462 42 H 4.948260 2.869976 3.725291 6.225511 5.524774 43 H 4.943834 5.300470 7.126072 5.844714 3.496769 44 H 6.457956 4.451934 4.817553 7.228333 7.025625 45 H 6.340093 6.743893 8.537071 6.935340 4.847964 46 H 4.542462 5.344348 6.239628 4.484211 3.703818 47 H 8.288295 8.660555 10.380728 8.651283 6.868284 48 H 7.029479 7.643017 8.611596 6.862115 6.134352 16 17 18 19 20 16 C 0.000000 17 C 2.370070 0.000000 18 C 6.630790 6.771509 0.000000 19 C 1.384734 2.784497 7.990990 0.000000 20 C 2.755876 1.390480 8.111049 2.425542 0.000000 21 C 3.400965 4.170921 6.847110 4.125204 4.790910 22 C 6.621923 7.227797 1.376667 7.981138 8.502377 23 C 2.367754 2.387412 8.624944 1.387872 1.387018 24 C 7.906406 7.755068 1.463760 9.256465 9.125486 25 C 4.553081 4.169856 7.351420 5.151995 4.806007 26 C 9.101404 9.098248 2.505127 10.469118 10.467991 27 C 8.134378 7.564251 2.477646 9.429122 8.931058 28 C 10.303458 10.099848 3.773432 11.661834 11.480242 29 C 9.456973 8.737628 3.754936 10.734529 10.092799 30 C 10.474157 9.948682 4.271602 11.793582 11.320418 31 C 11.819718 11.168606 5.696591 13.124054 12.529284 32 H 2.770687 3.826526 4.310962 3.991797 4.796880 33 H 4.132595 4.472232 3.615216 5.459475 5.725865 34 H 2.955091 4.210761 4.642710 4.245189 5.215478 35 H 4.583087 3.788521 4.067125 5.605596 4.956316 36 H 3.414737 2.936924 5.333560 4.196373 3.798855 37 H 4.597299 4.575442 4.306326 5.558156 5.534146 38 H 3.982576 2.891730 4.891010 5.036327 4.202566 39 H 3.349243 1.084994 6.542771 3.869384 2.152391 40 H 2.153690 3.867180 8.654702 1.082735 3.410921 41 H 3.839457 2.165832 8.874262 3.399539 1.083700 42 H 3.310483 4.660387 7.077316 3.966865 5.168410 43 H 7.532208 8.259635 2.219699 8.882288 9.521938 44 H 5.432535 4.698351 8.092013 5.905442 5.219213 45 H 9.201429 9.470171 2.735191 10.575448 10.817258 46 H 7.387567 6.621929 2.662260 8.633260 7.972314 47 H 11.226229 11.122189 4.651467 12.595103 12.502778 48 H 9.816501 8.842599 4.625219 11.036546 10.160444 21 22 23 24 25 21 C 0.000000 22 C 6.775414 0.000000 23 C 4.749709 8.809107 0.000000 24 C 7.915233 2.536339 9.777823 0.000000 25 C 2.082510 7.629842 5.243075 8.136776 0.000000 26 C 8.912645 3.023241 11.067515 1.403155 9.201798 27 C 8.195554 3.776130 9.756798 1.403184 8.088924 28 C 10.007566 4.405686 12.175998 2.425240 10.095505 29 C 9.372475 4.954920 10.993515 2.424236 9.088735 30 C 10.226454 5.219855 12.153064 2.808014 10.052800 31 C 11.485007 6.620996 13.423370 4.233016 11.171321 32 H 4.786280 4.225851 4.839504 5.681057 5.932694 33 H 3.265793 3.741862 6.114462 4.652716 3.891679 34 H 2.655527 4.370654 5.204039 5.932847 4.133307 35 H 6.309980 4.881032 5.733438 4.844038 6.490670 36 H 5.978664 5.811835 4.330684 6.356706 6.444544 37 H 6.881826 4.726145 5.947585 5.321968 7.528509 38 H 3.745777 5.568310 5.093230 5.604279 3.234594 39 H 4.659186 7.191894 3.377489 7.357980 4.245570 40 H 4.579839 8.496126 2.161901 9.982400 5.849982 41 H 5.624851 9.371832 2.142749 9.791661 5.317785 42 H 1.081796 6.805464 4.849180 8.258345 3.144083 43 H 7.484779 1.080786 9.774490 2.942601 8.403479 44 H 3.126461 8.479735 5.785419 8.749591 1.080828 45 H 8.976084 2.718629 11.294659 2.162280 9.481318 46 H 7.635418 4.037725 8.861905 2.144302 7.434342 47 H 10.830325 5.067689 13.160610 3.410016 10.972684 48 H 9.769947 5.899479 11.162982 3.409050 9.280323 26 27 28 29 30 26 C 0.000000 27 C 2.413481 0.000000 28 C 1.383630 2.788130 0.000000 29 C 2.785250 1.384714 2.423765 0.000000 30 C 2.414266 2.415944 1.403995 1.402931 0.000000 31 C 3.716850 3.719708 2.452379 2.453824 1.425003 32 H 6.806943 6.127334 8.071304 7.504989 8.387408 33 H 5.678679 5.038312 6.798725 6.271836 7.065558 34 H 6.907632 6.479968 8.154229 7.794262 8.556965 35 H 6.209745 4.580325 7.134988 5.766489 6.954984 36 H 7.677802 6.275758 8.720304 7.510074 8.656776 37 H 6.530468 5.427803 7.598529 6.670640 7.669392 38 H 6.886084 5.341134 7.762964 6.426270 7.571357 39 H 8.731047 6.989219 9.625519 8.072054 9.341511 40 H 11.137099 10.260899 12.377635 11.592810 12.597487 41 H 11.160908 9.464020 12.099541 10.548080 11.829925 42 H 9.193921 8.689353 10.367659 9.921718 10.709842 43 H 2.910332 4.318596 4.244889 5.314356 5.294937 44 H 9.815401 8.564235 10.607713 9.457253 10.451200 45 H 1.086386 3.402843 2.133346 3.871591 3.393441 46 H 3.390933 1.084859 3.872848 2.151317 3.404604 47 H 2.148433 3.873232 1.085127 3.405459 2.156156 48 H 3.870484 2.148621 3.405406 1.085260 2.154756 31 32 33 34 35 31 C 0.000000 32 H 9.783095 0.000000 33 H 8.385171 3.331784 0.000000 34 H 9.927567 2.585651 1.778052 0.000000 35 H 8.188780 3.060906 4.231746 4.695140 0.000000 36 H 9.925211 2.506868 4.722776 4.534124 1.774444 37 H 8.963005 2.494173 4.894594 4.848728 1.771398 38 H 8.748006 4.029991 2.530556 3.481572 3.435034 39 H 10.494210 4.266853 4.500457 4.658326 3.433147 40 H 13.953871 4.534279 6.139542 4.714077 6.496862 41 H 12.975854 5.767589 6.577443 6.220914 5.501500 42 H 12.014268 4.693188 3.661832 2.551175 6.697277 43 H 6.625272 5.165052 4.555708 5.126791 5.946110 44 H 11.483245 6.872865 4.779115 5.185038 7.103915 45 H 4.583723 6.839556 5.815596 6.855271 6.703841 46 H 4.602214 5.550286 4.616907 6.035848 3.668720 47 H 2.670428 8.954025 7.655514 8.962582 8.172493 48 H 2.672381 8.033561 6.810673 8.375065 5.956971 36 37 38 39 40 36 H 0.000000 37 H 1.772613 0.000000 38 H 3.941854 4.787706 0.000000 39 H 3.039718 4.594221 2.425013 0.000000 40 H 5.027657 6.237992 6.008630 4.952020 0.000000 41 H 4.444694 6.214907 4.761531 2.507099 4.296987 42 H 6.200408 7.000824 4.555022 5.310358 4.184346 43 H 6.860749 5.710105 6.541048 8.244690 9.330061 44 H 7.129538 8.287311 3.758280 4.617358 6.631662 45 H 8.017760 6.799321 7.359376 9.215927 11.155319 46 H 5.403324 4.747250 4.503936 5.992415 9.515483 47 H 9.724479 8.543678 8.767064 10.674469 13.273477 48 H 7.729181 7.037642 6.573806 8.073589 11.950880 41 42 43 44 45 41 H 0.000000 42 H 6.090018 0.000000 43 H 10.410734 7.447435 0.000000 44 H 5.532544 4.159740 9.255525 0.000000 45 H 11.583990 9.138990 2.237310 10.171444 0.000000 46 H 8.457032 8.184468 4.788656 7.884467 4.292761 47 H 13.144544 11.147208 4.695262 11.490897 2.460677 48 H 10.510059 10.401948 6.338851 9.543345 4.956801 46 47 48 46 H 0.000000 47 H 4.957972 0.000000 48 H 2.487891 4.298820 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2909387 0.0614962 0.0599124 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.3405802782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.3360791178 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= 0.000875 -0.001266 -0.000662 Rot= 1.000000 0.000273 -0.000016 -0.000075 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27657585 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001776 0.000017481 -0.000030497 2 9 -0.000033952 -0.000041044 -0.000014367 3 9 -0.000007851 -0.000000987 -0.000006589 4 8 -0.000019384 -0.000094288 -0.000000367 5 7 -0.000053951 -0.000074231 -0.000003018 6 7 -0.000005576 0.000046945 -0.000002459 7 7 -0.000036390 0.000078496 0.000043196 8 7 0.000020942 0.000000040 0.000001920 9 7 -0.000002484 0.000001167 0.000007032 10 6 0.000012493 0.000061237 -0.000032382 11 6 0.000021297 -0.000003932 -0.000016947 12 6 0.000066580 -0.000039037 0.000041729 13 6 -0.000018979 0.000010249 0.000016186 14 6 -0.000001427 -0.000007989 0.000018180 15 6 -0.000001124 -0.000005197 0.000031188 16 6 0.000003153 0.000016611 -0.000018822 17 6 -0.000009942 -0.000007744 0.000000480 18 6 -0.000021429 -0.000043024 0.000022175 19 6 0.000001301 0.000006684 -0.000007745 20 6 -0.000002081 -0.000001231 0.000020801 21 6 0.000043042 0.000030831 -0.000032839 22 6 -0.000005278 0.000005875 -0.000028092 23 6 0.000009312 0.000000258 -0.000006284 24 6 0.000021458 0.000011700 0.000013798 25 6 -0.000014963 -0.000052012 0.000020415 26 6 -0.000010530 -0.000013287 -0.000006335 27 6 0.000011865 0.000016363 -0.000007737 28 6 0.000007067 0.000004657 -0.000012235 29 6 0.000008686 -0.000002442 0.000014816 30 6 -0.000002177 -0.000002105 0.000011129 31 6 0.000006298 0.000004674 0.000002964 32 1 -0.000032049 0.000032839 0.000012747 33 1 -0.000000137 0.000003857 -0.000005891 34 1 0.000020827 0.000006413 -0.000028930 35 1 0.000010811 0.000014367 -0.000015414 36 1 0.000007057 0.000000082 -0.000004179 37 1 0.000000062 -0.000008933 -0.000004429 38 1 0.000009205 0.000030664 -0.000004895 39 1 0.000007293 0.000013780 0.000008661 40 1 -0.000014338 -0.000004027 -0.000005340 41 1 -0.000008674 0.000000921 -0.000010181 42 1 -0.000000748 -0.000001507 -0.000001570 43 1 0.000005312 -0.000013693 0.000008071 44 1 -0.000000857 0.000014373 0.000004093 45 1 -0.000007464 -0.000014792 -0.000001346 46 1 0.000006237 -0.000003986 0.000008192 47 1 0.000004170 -0.000001456 -0.000003118 48 1 0.000009093 0.000006378 0.000004233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094288 RMS 0.000022299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102605 RMS 0.000024808 Search for a local minimum. Step number 4 out of a maximum of 200 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 2 3 4 DE= -7.41D-06 DEPred=-7.88D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 2.5227D-01 8.7277D-02 Trust test= 9.40D-01 RLast= 2.91D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00231 0.00308 0.00451 0.00587 0.00808 Eigenvalues --- 0.01114 0.01196 0.01367 0.01430 0.01687 Eigenvalues --- 0.01696 0.01738 0.01758 0.01758 0.01805 Eigenvalues --- 0.01970 0.02044 0.02044 0.02121 0.02129 Eigenvalues --- 0.02153 0.02164 0.02172 0.02173 0.02185 Eigenvalues --- 0.02209 0.02214 0.02218 0.02230 0.02236 Eigenvalues --- 0.02256 0.02259 0.02272 0.02346 0.02459 Eigenvalues --- 0.02482 0.02526 0.02535 0.04121 0.04799 Eigenvalues --- 0.04859 0.05389 0.05641 0.05717 0.05807 Eigenvalues --- 0.06114 0.06887 0.07138 0.09275 0.12696 Eigenvalues --- 0.15865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16020 0.16096 0.16684 Eigenvalues --- 0.17606 0.18005 0.18760 0.22005 0.22081 Eigenvalues --- 0.22393 0.22959 0.23245 0.23503 0.23651 Eigenvalues --- 0.23953 0.24016 0.24540 0.24654 0.24997 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25376 Eigenvalues --- 0.26558 0.27901 0.28367 0.29146 0.29813 Eigenvalues --- 0.29945 0.30444 0.32649 0.33627 0.34126 Eigenvalues --- 0.34333 0.34478 0.34551 0.34704 0.34846 Eigenvalues --- 0.35236 0.35366 0.35382 0.35400 0.35427 Eigenvalues --- 0.35548 0.35664 0.35784 0.35890 0.35904 Eigenvalues --- 0.36640 0.38901 0.41429 0.41716 0.42239 Eigenvalues --- 0.42865 0.43187 0.44303 0.45037 0.45127 Eigenvalues --- 0.46653 0.46664 0.46993 0.47066 0.47193 Eigenvalues --- 0.47591 0.48012 0.48359 0.48943 0.50648 Eigenvalues --- 0.52789 0.53025 0.54376 0.57085 0.57381 Eigenvalues --- 0.60529 0.64835 1.22237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.85181871D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59377 0.21184 0.43607 -0.24168 Iteration 1 RMS(Cart)= 0.00312971 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32512 -0.00003 0.00004 -0.00008 -0.00005 3.32508 R2 3.23741 -0.00003 0.00002 -0.00003 -0.00001 3.23739 R3 2.56929 -0.00002 0.00001 -0.00003 -0.00002 2.56928 R4 2.53324 0.00001 -0.00001 0.00001 0.00001 2.53325 R5 2.66170 -0.00002 0.00004 -0.00007 -0.00003 2.66168 R6 1.84062 0.00003 0.00001 -0.00000 0.00001 1.84062 R7 2.57059 0.00001 0.00004 -0.00005 -0.00000 2.57058 R8 2.73476 0.00002 -0.00001 0.00002 0.00001 2.73477 R9 2.54761 -0.00003 0.00002 -0.00004 -0.00002 2.54759 R10 2.45344 0.00005 -0.00006 0.00009 0.00004 2.45348 R11 2.60092 0.00004 -0.00009 0.00016 0.00006 2.60099 R12 2.51071 -0.00003 0.00001 -0.00003 -0.00002 2.51069 R13 2.49830 -0.00002 0.00004 -0.00006 -0.00002 2.49828 R14 2.55927 -0.00004 0.00004 -0.00007 -0.00003 2.55924 R15 2.20862 -0.00000 0.00000 -0.00000 -0.00000 2.20862 R16 2.94666 -0.00003 -0.00028 0.00037 0.00009 2.94676 R17 2.92125 -0.00000 0.00002 -0.00000 0.00002 2.92127 R18 2.89027 0.00008 0.00003 0.00004 0.00008 2.89034 R19 2.88141 -0.00000 0.00001 -0.00001 -0.00000 2.88141 R20 2.83481 0.00003 -0.00016 0.00023 0.00007 2.83488 R21 2.07297 0.00002 0.00003 -0.00002 0.00001 2.07298 R22 2.06794 0.00000 0.00002 -0.00002 -0.00000 2.06793 R23 2.06231 -0.00004 0.00002 -0.00006 -0.00005 2.06227 R24 2.63474 0.00003 0.00002 0.00001 0.00003 2.63476 R25 2.63887 0.00000 0.00001 -0.00001 0.00000 2.63887 R26 2.06103 0.00002 0.00001 0.00000 0.00002 2.06105 R27 2.06584 -0.00001 -0.00002 0.00003 0.00000 2.06584 R28 2.06413 0.00001 -0.00002 0.00003 0.00002 2.06415 R29 2.61677 0.00002 -0.00001 0.00003 0.00002 2.61678 R30 2.62763 0.00001 -0.00001 0.00002 0.00001 2.62764 R31 2.05034 0.00000 0.00001 -0.00001 -0.00000 2.05034 R32 2.60152 -0.00003 0.00004 -0.00007 -0.00003 2.60149 R33 2.76611 0.00005 -0.00011 0.00018 0.00007 2.76618 R34 2.62270 -0.00002 0.00002 -0.00004 -0.00002 2.62268 R35 2.04607 0.00001 -0.00001 0.00002 0.00001 2.04608 R36 2.62108 -0.00003 0.00002 -0.00005 -0.00003 2.62106 R37 2.04790 0.00001 -0.00001 0.00003 0.00001 2.04791 R38 2.04430 -0.00000 0.00001 -0.00003 -0.00001 2.04428 R39 2.04239 0.00001 -0.00002 0.00004 0.00002 2.04241 R40 2.65158 -0.00001 0.00001 -0.00002 -0.00002 2.65156 R41 2.65163 0.00001 -0.00003 0.00006 0.00003 2.65166 R42 2.04247 0.00001 -0.00001 0.00002 0.00001 2.04248 R43 2.61468 0.00001 -0.00002 0.00004 0.00002 2.61470 R44 2.05297 -0.00000 -0.00000 0.00001 0.00000 2.05298 R45 2.61673 0.00001 -0.00003 0.00004 0.00001 2.61675 R46 2.05009 -0.00001 0.00003 -0.00004 -0.00002 2.05007 R47 2.65317 -0.00002 0.00004 -0.00007 -0.00003 2.65314 R48 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R49 2.65116 -0.00001 0.00002 -0.00003 -0.00001 2.65115 R50 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R51 2.69286 0.00000 -0.00000 0.00001 0.00000 2.69287 A1 1.55426 0.00002 -0.00005 0.00007 0.00002 1.55428 A2 1.86642 0.00002 0.00018 -0.00023 -0.00005 1.86637 A3 2.08921 0.00008 0.00000 0.00007 0.00007 2.08928 A4 1.91020 -0.00004 0.00003 -0.00007 -0.00004 1.91015 A5 2.27128 -0.00004 -0.00005 0.00009 0.00004 2.27132 A6 1.95456 -0.00002 -0.00005 0.00006 0.00001 1.95457 A7 1.77780 0.00002 0.00004 -0.00004 0.00000 1.77780 A8 1.78320 -0.00001 0.00010 -0.00015 -0.00005 1.78315 A9 1.86427 0.00002 -0.00026 0.00039 0.00013 1.86440 A10 1.89853 0.00004 -0.00003 0.00013 0.00010 1.89863 A11 1.93434 -0.00004 0.00019 -0.00036 -0.00017 1.93417 A12 1.92220 -0.00009 -0.00035 0.00020 -0.00015 1.92205 A13 1.91145 0.00001 0.00019 -0.00032 -0.00013 1.91132 A14 1.93191 0.00005 0.00023 -0.00003 0.00021 1.93212 A15 1.93439 0.00002 0.00004 0.00009 0.00013 1.93452 A16 1.95254 0.00004 -0.00067 0.00091 0.00024 1.95278 A17 1.85103 -0.00005 0.00032 -0.00067 -0.00035 1.85069 A18 1.92838 -0.00003 -0.00007 0.00020 0.00013 1.92851 A19 1.91384 0.00002 0.00027 -0.00033 -0.00006 1.91378 A20 1.88108 -0.00001 0.00014 -0.00027 -0.00013 1.88096 A21 1.93531 0.00006 0.00007 0.00004 0.00011 1.93542 A22 1.90237 0.00000 -0.00004 0.00008 0.00004 1.90240 A23 1.87731 -0.00004 -0.00002 0.00000 -0.00002 1.87729 A24 1.89102 -0.00002 -0.00003 -0.00002 -0.00005 1.89097 A25 1.95669 -0.00002 0.00004 -0.00009 -0.00005 1.95664 A26 1.90035 0.00001 -0.00002 -0.00001 -0.00002 1.90033 A27 2.14432 0.00010 0.00003 0.00013 0.00016 2.14449 A28 2.10961 -0.00006 -0.00005 -0.00005 -0.00010 2.10951 A29 2.02925 -0.00004 0.00002 -0.00008 -0.00006 2.02919 A30 1.91860 -0.00001 0.00002 -0.00004 -0.00002 1.91858 A31 1.93310 0.00000 0.00001 -0.00000 0.00000 1.93311 A32 1.92896 0.00000 -0.00001 0.00002 0.00001 1.92897 A33 1.89696 -0.00000 0.00001 -0.00002 -0.00001 1.89695 A34 1.89333 0.00000 -0.00004 0.00008 0.00004 1.89337 A35 1.89200 -0.00000 0.00001 -0.00003 -0.00002 1.89198 A36 1.98685 -0.00000 0.00007 -0.00009 -0.00002 1.98683 A37 2.11368 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-0.00001 2.13479 A56 2.21429 -0.00002 0.00006 -0.00010 -0.00005 2.21425 A57 1.92938 0.00001 -0.00002 0.00005 0.00002 1.92940 A58 2.10618 -0.00001 0.00001 -0.00002 -0.00002 2.10616 A59 2.24761 -0.00000 0.00002 -0.00003 -0.00001 2.24760 A60 2.06974 0.00000 -0.00001 0.00002 0.00001 2.06975 A61 2.08627 0.00000 -0.00000 0.00002 0.00001 2.08628 A62 2.12718 -0.00001 0.00001 -0.00003 -0.00002 2.12715 A63 2.12570 -0.00004 0.00013 -0.00022 -0.00009 2.12561 A64 2.08690 0.00006 -0.00020 0.00032 0.00012 2.08702 A65 2.07058 -0.00002 0.00006 -0.00009 -0.00003 2.07055 A66 2.01922 0.00000 -0.00009 0.00012 0.00003 2.01926 A67 2.11421 0.00000 0.00002 -0.00003 -0.00001 2.11421 A68 2.14972 -0.00000 0.00006 -0.00009 -0.00003 2.14969 A69 2.11145 0.00001 -0.00005 0.00008 0.00003 2.11148 A70 2.09516 -0.00002 0.00006 -0.00012 -0.00006 2.09510 A71 2.07657 0.00000 -0.00001 0.00003 0.00003 2.07659 A72 2.10858 -0.00000 -0.00001 0.00000 -0.00001 2.10858 A73 2.06802 -0.00000 0.00001 -0.00004 -0.00002 2.06799 A74 2.10658 0.00001 -0.00000 0.00003 0.00003 2.10661 A75 2.09453 -0.00000 -0.00000 -0.00000 -0.00000 2.09452 A76 2.10304 0.00001 -0.00003 0.00005 0.00003 2.10306 A77 2.08562 -0.00001 0.00003 -0.00005 -0.00002 2.08560 A78 2.09692 0.00001 -0.00003 0.00005 0.00002 2.09694 A79 2.10155 0.00000 -0.00002 0.00004 0.00001 2.10156 A80 2.08472 -0.00001 0.00005 -0.00008 -0.00003 2.08469 A81 2.08431 -0.00000 0.00002 -0.00003 -0.00001 2.08430 A82 2.09776 0.00000 -0.00001 0.00001 -0.00000 2.09775 A83 2.10112 0.00000 -0.00002 0.00003 0.00001 2.10113 A84 3.14091 -0.00000 0.00001 -0.00002 -0.00001 3.14089 A85 3.14161 0.00000 0.00000 0.00002 0.00002 3.14163 D1 0.00760 -0.00002 -0.00027 -0.00011 -0.00037 0.00722 D2 -3.11527 -0.00004 0.00180 -0.00319 -0.00139 -3.11665 D3 -0.00676 0.00001 0.00031 -0.00011 0.00021 -0.00655 D4 3.14122 0.00002 -0.00040 0.00085 0.00045 -3.14151 D5 -2.84583 0.00003 0.00031 -0.00030 0.00001 -2.84582 D6 -0.77146 -0.00004 -0.00027 0.00023 -0.00004 -0.77151 D7 1.35631 0.00003 0.00012 0.00006 0.00018 1.35648 D8 3.00704 -0.00001 -0.00032 0.00051 0.00019 3.00723 D9 0.01794 -0.00002 -0.00025 0.00001 -0.00023 0.01771 D10 -1.03127 -0.00002 0.00021 -0.00042 -0.00021 -1.03148 D11 1.04896 0.00000 0.00019 -0.00037 -0.00018 1.04878 D12 3.10674 -0.00001 0.00013 -0.00034 -0.00020 3.10654 D13 1.92185 -0.00000 0.00012 0.00018 0.00031 1.92215 D14 -2.28110 0.00002 0.00010 0.00023 0.00033 -2.28077 D15 -0.22333 0.00001 0.00005 0.00027 0.00031 -0.22302 D16 -0.02499 0.00001 0.00019 -0.00003 0.00016 -0.02483 D17 3.12356 0.00001 0.00000 0.00024 0.00024 3.12380 D18 -2.99313 -0.00001 0.00028 -0.00059 -0.00032 -2.99345 D19 0.15542 -0.00001 0.00009 -0.00033 -0.00024 0.15518 D20 -0.00612 0.00003 0.00014 0.00029 0.00043 -0.00570 D21 3.11588 0.00005 -0.00202 0.00350 0.00148 3.11737 D22 0.00073 -0.00002 0.00011 -0.00038 -0.00026 0.00047 D23 -3.13757 -0.00003 0.00060 -0.00110 -0.00050 -3.13807 D24 -0.00595 0.00002 0.00023 0.00001 0.00024 -0.00571 D25 3.12709 -0.00000 0.00036 -0.00048 -0.00012 3.12698 D26 0.01963 -0.00000 -0.00005 0.00003 -0.00002 0.01961 D27 -3.12932 -0.00000 0.00016 -0.00025 -0.00010 -3.12942 D28 -0.00830 -0.00001 -0.00012 -0.00002 -0.00015 -0.00844 D29 -3.14115 0.00001 -0.00025 0.00047 0.00022 -3.14093 D30 -0.91156 0.00002 0.00206 -0.00051 0.00156 -0.91000 D31 1.24916 0.00003 0.00152 0.00048 0.00200 1.25116 D32 -2.98758 0.00001 0.00153 0.00024 0.00177 -2.98582 D33 -2.97046 0.00002 0.00244 -0.00100 0.00144 -2.96902 D34 -0.80974 0.00002 0.00189 -0.00001 0.00188 -0.80786 D35 1.23670 0.00001 0.00190 -0.00025 0.00165 1.23835 D36 1.18426 -0.00000 0.00225 -0.00088 0.00137 1.18563 D37 -2.93820 0.00001 0.00170 0.00010 0.00181 -2.93639 D38 -0.89176 -0.00001 0.00171 -0.00014 0.00158 -0.89019 D39 1.28347 0.00005 0.00086 0.00094 0.00180 1.28527 D40 -0.80358 0.00001 0.00088 0.00084 0.00172 -0.80185 D41 -2.90115 0.00003 0.00090 0.00091 0.00182 -2.89933 D42 -2.96207 0.00004 0.00032 0.00161 0.00193 -2.96014 D43 1.23407 0.00001 0.00035 0.00150 0.00185 1.23592 D44 -0.86350 0.00002 0.00037 0.00158 0.00195 -0.86156 D45 -0.84578 0.00003 0.00049 0.00132 0.00181 -0.84397 D46 -2.93283 0.00000 0.00051 0.00122 0.00173 -2.93110 D47 1.25279 0.00001 0.00053 0.00129 0.00182 1.25461 D48 -3.03769 -0.00004 -0.00111 -0.00151 -0.00262 -3.04032 D49 0.10059 -0.00003 -0.00116 -0.00099 -0.00215 0.09844 D50 1.19306 -0.00005 -0.00103 -0.00158 -0.00261 1.19045 D51 -1.95185 -0.00004 -0.00108 -0.00106 -0.00214 -1.95399 D52 -0.92957 0.00002 -0.00086 -0.00161 -0.00247 -0.93204 D53 2.20870 0.00003 -0.00091 -0.00108 -0.00200 2.20671 D54 1.11931 0.00002 -0.00090 0.00143 0.00053 1.11984 D55 -0.97727 0.00003 -0.00093 0.00148 0.00055 -0.97672 D56 -3.07443 0.00003 -0.00094 0.00151 0.00057 -3.07386 D57 -1.05519 -0.00002 -0.00002 0.00005 0.00003 -1.05515 D58 3.13141 -0.00002 -0.00005 0.00010 0.00005 3.13146 D59 1.03426 -0.00002 -0.00006 0.00013 0.00007 1.03433 D60 -3.12615 -0.00001 -0.00032 0.00046 0.00014 -3.12600 D61 1.06045 -0.00001 -0.00035 0.00051 0.00016 1.06062 D62 -1.03670 -0.00000 -0.00036 0.00054 0.00018 -1.03652 D63 1.80120 -0.00001 -0.00121 0.00250 0.00129 1.80248 D64 -1.31947 -0.00003 0.00110 -0.00094 0.00016 -1.31932 D65 -2.31789 0.00002 -0.00169 0.00342 0.00172 -2.31617 D66 0.84463 0.00000 0.00062 -0.00002 0.00059 0.84522 D67 -0.22710 0.00003 -0.00131 0.00296 0.00165 -0.22545 D68 2.93542 0.00000 0.00099 -0.00047 0.00052 2.93594 D69 0.00371 -0.00001 -0.00000 -0.00022 -0.00022 0.00349 D70 3.13320 0.00001 -0.00015 0.00045 0.00030 3.13351 D71 -3.13471 -0.00002 0.00005 -0.00072 -0.00067 -3.13539 D72 -0.00522 -0.00000 -0.00010 -0.00005 -0.00015 -0.00537 D73 -3.13657 -0.00001 0.00018 -0.00050 -0.00032 -3.13689 D74 0.01261 -0.00001 0.00007 -0.00047 -0.00039 0.01222 D75 0.00191 0.00000 0.00014 -0.00001 0.00013 0.00204 D76 -3.13209 -0.00000 0.00003 0.00002 0.00005 -3.13203 D77 3.13427 0.00002 -0.00014 0.00074 0.00060 3.13487 D78 -0.00436 0.00002 -0.00005 0.00047 0.00042 -0.00394 D79 0.00456 0.00000 0.00000 0.00008 0.00008 0.00465 D80 -3.13407 -0.00001 0.00010 -0.00019 -0.00009 -3.13416 D81 0.00176 -0.00000 -0.00007 0.00003 -0.00004 0.00172 D82 -3.14128 0.00000 -0.00013 0.00014 0.00001 -3.14127 D83 3.13555 0.00000 0.00004 -0.00000 0.00004 3.13559 D84 -0.00749 0.00000 -0.00002 0.00011 0.00009 -0.00740 D85 0.00501 0.00000 -0.00031 0.00029 -0.00002 0.00499 D86 3.13956 -0.00000 0.00047 -0.00076 -0.00029 3.13927 D87 -3.14016 0.00001 -0.00085 0.00108 0.00023 -3.13992 D88 -0.00561 0.00000 -0.00007 0.00003 -0.00003 -0.00565 D89 -3.08349 0.00002 -0.00058 0.00159 0.00101 -3.08248 D90 0.06011 0.00001 -0.00041 0.00130 0.00089 0.06099 D91 0.06183 0.00001 -0.00002 0.00077 0.00074 0.06257 D92 -3.07777 0.00001 0.00014 0.00048 0.00062 -3.07714 D93 3.14078 -0.00000 0.00012 -0.00023 -0.00011 3.14067 D94 -0.00051 -0.00000 0.00007 -0.00005 0.00002 -0.00049 D95 -0.00379 0.00000 0.00003 0.00004 0.00006 -0.00373 D96 3.13811 0.00001 -0.00002 0.00022 0.00019 3.13830 D97 3.13939 0.00000 -0.00009 0.00018 0.00009 3.13948 D98 -0.00251 -0.00000 -0.00004 0.00000 -0.00004 -0.00255 D99 -0.00078 0.00000 -0.00003 0.00007 0.00004 -0.00074 D100 3.14050 -0.00000 0.00002 -0.00011 -0.00009 3.14042 D101 -3.13874 -0.00000 0.00006 -0.00006 -0.00000 -3.13874 D102 0.00826 0.00000 0.00001 0.00008 0.00009 0.00835 D103 0.00087 0.00000 -0.00011 0.00022 0.00011 0.00099 D104 -3.13532 0.00001 -0.00016 0.00036 0.00021 -3.13511 D105 3.13916 0.00000 -0.00006 0.00006 0.00001 3.13917 D106 0.00046 0.00000 -0.00003 0.00002 -0.00001 0.00046 D107 -0.00049 -0.00000 0.00011 -0.00021 -0.00011 -0.00060 D108 -3.13919 -0.00001 0.00014 -0.00026 -0.00012 -3.13931 D109 -0.00072 -0.00000 0.00004 -0.00008 -0.00004 -0.00077 D110 -3.14008 0.00000 -0.00000 0.00002 0.00001 -3.14007 D111 3.13552 -0.00001 0.00009 -0.00023 -0.00013 3.13539 D112 -0.00383 -0.00000 0.00005 -0.00012 -0.00008 -0.00391 D113 -0.00003 0.00000 -0.00004 0.00007 0.00003 0.00000 D114 -3.14077 0.00000 -0.00001 0.00004 0.00003 -3.14074 D115 3.13861 0.00000 -0.00007 0.00011 0.00004 3.13865 D116 -0.00214 0.00000 -0.00004 0.00009 0.00004 -0.00209 D117 0.00019 -0.00000 0.00003 -0.00007 -0.00004 0.00015 D118 -3.14075 0.00000 -0.00003 0.00004 0.00001 -3.14074 D119 3.13957 -0.00000 0.00007 -0.00017 -0.00009 3.13947 D120 -0.00137 -0.00000 0.00002 -0.00006 -0.00004 -0.00141 D121 0.00019 0.00000 -0.00003 0.00007 0.00005 0.00023 D122 3.14112 0.00000 0.00003 -0.00003 -0.00001 3.14111 D123 3.14094 0.00000 -0.00006 0.00010 0.00005 3.14099 D124 -0.00131 0.00000 0.00000 -0.00001 -0.00001 -0.00132 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.015251 0.000006 NO RMS Displacement 0.003128 0.000004 NO Predicted change in Energy=-8.655361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.731168 -1.532757 2.595373 2 9 0 -3.553642 -0.965671 1.752116 3 9 0 -6.966662 -0.966722 -1.460755 4 8 0 -0.805619 0.326439 -1.239526 5 7 0 -2.180963 1.995030 0.820163 6 7 0 1.579555 -1.054616 0.212150 7 7 0 -1.963482 2.761146 -0.282637 8 7 0 -3.828020 3.450773 0.816224 9 7 0 8.724057 0.733088 -1.714151 10 6 0 -1.513357 -0.179311 -0.131737 11 6 0 -0.856250 -1.544047 0.238801 12 6 0 -1.374056 0.814713 1.043945 13 6 0 -2.985842 -0.399695 -0.481879 14 6 0 -0.765885 -2.452027 -0.982815 15 6 0 0.497266 -1.362701 0.859745 16 6 0 -3.938907 -0.781970 0.461247 17 6 0 -3.446340 -0.219966 -1.787888 18 6 0 2.663192 -0.926311 1.051017 19 6 0 -5.277928 -0.977790 0.167671 20 6 0 -4.779355 -0.407164 -2.136430 21 6 0 -3.301273 2.412736 1.442956 22 6 0 2.386509 -1.146783 2.381431 23 6 0 -5.676238 -0.783132 -1.147478 24 6 0 3.964629 -0.576315 0.479639 25 6 0 -2.979649 3.615217 -0.226531 26 6 0 5.121845 -0.498723 1.269354 27 6 0 4.068358 -0.307046 -0.893569 28 6 0 6.343072 -0.163032 0.712239 29 6 0 5.286149 0.029288 -1.460419 30 6 0 6.437679 0.105089 -0.662649 31 6 0 7.693612 0.450167 -1.240741 32 1 0 -1.511026 -2.001405 0.990760 33 1 0 -0.323485 1.110891 1.121909 34 1 0 -1.688546 0.375812 1.992316 35 1 0 -0.103148 -2.008904 -1.727102 36 1 0 -1.751803 -2.595410 -1.432800 37 1 0 -0.368447 -3.430532 -0.704081 38 1 0 -1.019753 1.274416 -1.304278 39 1 0 -2.719342 0.068777 -2.539760 40 1 0 -5.982348 -1.268372 0.936881 41 1 0 -5.127233 -0.265532 -3.152963 42 1 0 -3.677484 1.935627 2.337998 43 1 0 3.057711 -1.109027 3.227705 44 1 0 -3.099849 4.390406 -0.970059 45 1 0 5.068832 -0.708549 2.333967 46 1 0 3.171771 -0.365625 -1.501516 47 1 0 7.233360 -0.106689 1.330070 48 1 0 5.358763 0.237026 -2.523132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.403665 0.000000 3 F 8.719469 4.687349 0.000000 4 O 4.530427 4.262757 6.299179 0.000000 5 N 4.906848 3.393897 6.072683 2.986317 0.000000 6 N 2.574515 5.359955 8.708855 3.115081 4.879705 7 N 5.829381 4.534092 6.349549 2.860783 1.360294 8 N 6.984779 4.522848 5.877922 4.808584 2.198181 9 N 9.359077 12.870224 15.784556 9.550149 11.266530 10 C 3.782438 2.886179 5.667878 1.408499 2.465679 11 C 2.841382 3.146515 6.368588 2.384686 3.823338 12 C 3.514187 2.902045 6.381557 2.403284 1.447179 13 C 4.956760 2.373491 4.138434 2.419643 2.842157 14 C 3.986182 4.178599 6.394075 2.790583 5.002949 15 C 1.759554 4.166991 7.826349 2.992932 4.295212 16 C 5.189197 1.359602 3.591034 3.733456 3.306194 17 C 6.195803 3.619284 3.613492 2.751849 3.648194 18 C 2.546671 6.256366 9.952121 4.341500 5.661570 19 C 6.504687 2.341746 2.345999 4.866495 4.342188 20 C 7.350019 4.115227 2.356683 4.139226 4.611249 21 C 5.758086 3.401897 5.769519 4.216234 1.348126 22 C 1.713155 5.976138 10.113190 5.046918 5.759371 23 C 7.458265 3.598107 1.340538 4.996254 4.879215 24 C 3.980752 7.635129 11.109035 5.150316 6.670538 25 C 6.945137 5.022852 6.197882 4.070458 2.087695 26 C 4.701660 8.701447 12.401795 6.489237 7.729916 27 C 4.981157 8.094956 11.069260 4.927133 6.876805 28 C 6.075838 9.983512 13.509879 7.426489 8.793637 29 C 6.295815 9.457919 12.293226 6.103010 8.051271 30 C 6.772113 10.334607 13.470786 7.269604 8.947156 31 C 8.192887 11.724441 14.730228 8.500132 10.204958 32 H 2.796756 2.413439 6.069963 3.300095 4.055788 33 H 3.205037 3.891425 7.424179 2.534599 2.079177 34 H 3.140275 2.309947 6.448612 3.350642 2.058710 35 H 4.427932 5.009910 6.947294 2.486970 5.180479 36 H 4.849799 4.005791 5.463346 3.077307 5.131487 37 H 3.961957 4.717405 7.083738 3.820033 5.919904 38 H 5.114022 4.558522 6.357115 0.974016 2.526053 39 H 6.390658 4.492920 4.502914 2.327947 3.910164 40 H 6.920389 2.579699 2.609315 5.837696 5.011381 41 H 8.304823 5.198671 2.595907 4.763195 5.438417 42 H 5.615348 2.962453 5.802831 4.861663 2.132352 43 H 2.447896 6.775537 11.067518 6.077996 6.547911 44 H 7.903977 6.025257 6.625093 4.674605 3.128429 45 H 4.423006 8.645908 12.622190 6.953433 7.884192 46 H 4.909505 7.495156 10.156318 4.045642 6.294018 47 H 6.775925 10.829375 14.497205 8.450775 9.659540 48 H 7.123613 9.957670 12.429552 6.297241 8.433011 6 7 8 9 10 6 N 0.000000 7 N 5.230484 0.000000 8 N 7.064369 2.271472 0.000000 9 N 7.612518 10.972043 13.089814 0.000000 10 C 3.232727 2.978535 4.408379 10.399093 0.000000 11 C 2.484633 4.475773 5.840638 10.039006 1.559356 12 C 3.593062 2.428136 3.608685 10.468316 1.545871 13 C 4.664059 3.328038 4.149752 11.828923 1.529504 14 C 2.980232 5.394595 6.888851 10.036872 2.539348 15 C 1.298324 4.936237 6.471440 8.871153 2.534967 16 C 5.530805 4.124237 4.249049 12.937480 2.568681 17 C 5.473246 3.653995 4.516792 12.207879 2.545764 18 C 1.376383 6.064824 7.832613 6.865408 4.404598 19 C 6.858058 5.016769 4.704788 14.231091 3.859950 20 C 6.809608 4.626432 4.950442 13.558046 3.838939 21 C 6.112274 2.211051 1.322035 12.545800 3.520655 22 C 2.316343 6.425853 7.887190 7.776389 4.739300 23 C 7.387071 5.205229 5.019759 14.490981 4.327344 24 C 2.447223 6.845598 8.778161 5.401796 5.526276 25 C 6.541110 1.328601 1.354294 12.144810 4.069083 26 C 3.738251 7.952188 9.793056 4.836795 6.789035 27 C 2.824113 6.794861 8.910521 4.840533 5.634913 28 C 4.871971 8.862248 10.794513 3.515606 7.901648 29 C 4.208465 7.836286 9.997887 3.518369 6.931247 30 C 5.070656 8.819214 10.897946 2.593755 7.973814 31 C 6.461963 9.975874 12.082333 1.168750 9.294860 32 H 3.324806 4.950570 5.926649 10.933934 2.140101 33 H 3.023019 2.717661 4.224957 9.489150 2.156860 34 H 3.986929 3.307691 3.926312 11.058384 2.202375 35 H 2.739133 5.319839 7.081754 9.243280 2.807363 36 H 4.022170 5.482734 6.776807 10.995531 2.754479 37 H 3.206114 6.407700 7.850626 10.051348 3.494114 38 H 3.805306 2.035864 4.137563 9.767439 1.931792 39 H 5.226427 3.593714 4.891799 11.492359 2.704537 40 H 7.599559 5.820268 5.189029 15.076874 4.722275 41 H 7.545041 5.235348 5.590467 13.961578 4.711193 42 H 6.410713 3.238365 2.152702 13.102069 3.905893 43 H 3.358791 7.246594 8.603506 7.740982 5.748468 44 H 7.276174 2.101991 2.145681 12.398967 4.909384 45 H 4.098405 8.266731 9.937680 5.641476 7.048759 46 H 2.438547 6.134590 8.302644 5.663944 4.884816 47 H 5.840704 9.767661 11.630722 3.492089 8.868326 48 H 4.840715 8.062647 10.289629 3.496530 7.288219 11 12 13 14 15 11 C 0.000000 12 C 2.545609 0.000000 13 C 2.522713 2.529977 0.000000 14 C 1.524775 3.892200 3.064509 0.000000 15 C 1.500155 2.876962 3.854787 2.485399 0.000000 16 C 3.183239 3.076913 1.394257 3.865550 4.491735 17 C 3.545310 3.658443 1.396432 3.579816 4.885473 18 C 3.664392 4.396657 5.876962 4.268823 2.217714 19 C 4.458356 4.384192 2.451483 4.884213 5.829237 20 C 4.724931 4.817035 2.440140 4.649757 6.142707 21 C 4.804607 2.535163 3.422610 5.998206 5.387296 22 C 3.906938 4.447267 6.133420 4.791596 2.435443 23 C 5.072774 5.085687 2.797905 5.188824 6.517438 24 C 4.922945 5.545716 7.018886 5.294793 3.575680 25 C 5.598513 3.469129 4.023029 6.502628 6.168355 26 C 6.155678 6.631189 8.295253 6.599472 4.722390 27 C 5.202326 5.884911 7.066811 5.289500 4.115971 28 C 7.345855 7.785890 9.408005 7.658327 5.969456 29 C 6.564435 7.158706 8.340708 6.558365 5.500381 30 C 7.532175 8.027405 9.438762 7.650665 6.305600 31 C 8.903150 9.358168 10.740060 8.947198 7.712712 32 H 1.096973 2.819948 2.628540 2.157150 2.111480 33 H 2.848230 1.094304 3.455742 4.161726 2.619355 34 H 2.730090 1.091304 2.899316 4.207064 3.013789 35 H 2.155929 4.155324 3.528463 1.090661 2.733103 36 H 2.168324 4.231536 2.692260 1.093197 3.440007 37 H 2.164672 4.699888 4.010748 1.092301 2.733302 38 H 3.217384 2.418886 2.710073 3.748889 3.733462 39 H 3.713854 3.899892 2.127289 3.548877 4.894112 40 H 5.180751 5.058365 3.427321 5.683112 6.480760 41 H 5.601781 5.733001 3.426112 5.339631 6.995756 42 H 4.947132 2.869983 3.726098 6.225489 5.522023 43 H 4.943874 5.301900 7.126619 5.843972 3.496779 44 H 6.458545 4.451983 4.816263 7.229554 7.027494 45 H 6.339904 6.745020 8.538276 6.934312 4.847727 46 H 4.543384 5.342015 6.241556 4.486341 3.704415 47 H 8.288465 8.661319 10.382731 8.650893 6.868313 48 H 7.030426 7.641245 8.614207 6.864029 6.134912 16 17 18 19 20 16 C 0.000000 17 C 2.370038 0.000000 18 C 6.629961 6.773825 0.000000 19 C 1.384742 2.784461 7.990266 0.000000 20 C 2.755859 1.390486 8.113005 2.425505 0.000000 21 C 3.402422 4.170194 6.846729 4.126643 4.790466 22 C 6.620504 7.229408 1.376649 7.979529 8.503394 23 C 2.367766 2.387409 8.625542 1.387861 1.387003 24 C 7.906233 7.758295 1.463799 9.256532 9.128510 25 C 4.552852 4.167045 7.355220 5.151038 4.802729 26 C 9.101126 9.101552 2.505090 10.468931 10.470985 27 C 8.134947 7.568228 2.477780 9.430228 8.935141 28 C 10.303648 10.103785 3.773444 11.662248 11.484028 29 C 9.457938 8.742182 3.755047 10.736136 10.097617 30 C 10.474900 9.953173 4.271672 11.794809 11.325029 31 C 11.820762 11.173495 5.696663 13.125683 12.534440 32 H 2.768034 3.826206 4.310865 3.989338 4.796134 33 H 4.134087 4.471055 3.616000 5.460739 5.725036 34 H 2.957829 4.211263 4.638879 4.247968 5.216579 35 H 4.583370 3.792219 4.067258 5.606399 4.959842 36 H 3.414586 2.939435 5.333613 4.196637 3.801261 37 H 4.595764 4.577750 4.306081 5.556879 5.536108 38 H 3.983373 2.890568 4.894354 5.036976 4.201761 39 H 3.349201 1.084993 6.546415 3.869347 2.152405 40 H 2.153710 3.867151 8.653057 1.082741 3.410882 41 H 3.839445 2.165850 8.876982 3.399505 1.083706 42 H 3.312985 4.660788 7.074686 3.969854 5.169458 43 H 7.530798 8.261313 2.219685 8.880536 9.522928 44 H 5.431954 4.695150 8.097214 5.903896 5.215155 45 H 9.200643 9.472939 2.735047 10.574535 10.819523 46 H 7.388337 6.625906 2.662414 8.634718 7.976544 47 H 11.226326 11.126118 4.651460 12.595329 12.506487 48 H 9.817919 8.847558 4.625365 11.038814 10.165922 21 22 23 24 25 21 C 0.000000 22 C 6.775084 0.000000 23 C 4.750197 8.808707 0.000000 24 C 7.915538 2.536279 9.779397 0.000000 25 C 2.082447 7.633725 5.240726 8.141905 0.000000 26 C 8.913790 3.023039 11.068901 1.403147 9.208495 27 C 8.195610 3.776162 9.759522 1.403198 8.093422 28 C 10.009092 4.405492 12.178131 2.425262 10.102949 29 C 9.373059 4.954883 10.996904 2.424251 9.094217 30 C 10.227707 5.219730 12.156108 2.808043 10.059685 31 C 11.486575 6.620855 13.426936 4.233047 11.178760 32 H 4.784778 4.225532 4.837896 5.681103 5.931702 33 H 3.265745 3.745338 6.114688 4.652644 3.891676 34 H 2.655511 4.367583 5.206068 5.929008 4.133276 35 H 6.310956 4.880746 5.735661 4.844464 6.492819 36 H 5.979327 5.811411 4.332084 6.357025 6.444732 37 H 6.881498 4.725006 5.947938 5.321964 7.529210 38 H 3.748120 5.572188 5.093225 5.608175 3.237604 39 H 4.657769 7.194819 3.377489 7.362634 4.242172 40 H 4.582012 8.493484 2.161877 9.981501 5.849715 41 H 5.624031 9.373496 2.142729 9.795629 5.313788 42 H 1.081789 6.802584 4.851310 8.256224 3.144010 43 H 7.484973 1.080795 9.773960 2.942473 8.408325 44 H 3.126402 8.484873 5.782279 8.756528 1.080833 45 H 8.977471 2.718301 11.295245 2.162241 9.488369 46 H 7.634757 4.037836 8.864927 2.144292 7.437248 47 H 10.832300 5.067457 13.162581 3.410041 10.980944 48 H 9.770353 5.899488 11.167113 3.409071 9.285239 26 27 28 29 30 26 C 0.000000 27 C 2.413465 0.000000 28 C 1.383640 2.788133 0.000000 29 C 2.785220 1.384722 2.423739 0.000000 30 C 2.414258 2.415959 1.403979 1.402926 0.000000 31 C 3.716847 3.719727 2.452367 2.453829 1.425005 32 H 6.806662 6.127893 8.071186 7.505570 8.387669 33 H 5.680160 5.035969 6.799536 6.269472 7.064674 34 H 6.904268 6.475846 8.150819 7.790240 8.553225 35 H 6.209666 4.581764 7.135221 5.768004 6.955893 36 H 7.677550 6.277074 8.720359 7.511496 8.657565 37 H 6.529416 5.429301 7.597829 6.672096 7.669790 38 H 6.891069 5.344022 7.768126 6.429551 7.575770 39 H 8.735882 6.994573 9.631022 8.078021 9.347507 40 H 11.135798 10.261159 12.376922 11.593532 12.597696 41 H 11.164895 9.469186 12.104470 10.554154 11.835802 42 H 9.192185 8.687386 10.366243 9.920122 10.708467 43 H 2.910027 4.318504 4.244534 5.314151 5.294631 44 H 9.824195 8.570595 10.617564 9.464923 10.460539 45 H 1.086388 3.402814 2.133373 3.871563 3.393444 46 H 3.390904 1.084850 3.872842 2.151335 3.404618 47 H 2.148457 3.873235 1.085128 3.405429 2.156128 48 H 3.870453 2.148636 3.405368 1.085259 2.154730 31 32 33 34 35 31 C 0.000000 32 H 9.783413 0.000000 33 H 8.384063 3.333743 0.000000 34 H 9.923865 2.585689 1.778017 0.000000 35 H 8.189814 3.060874 4.230665 4.694084 0.000000 36 H 9.926142 2.506882 4.722637 4.534709 1.774448 37 H 8.963517 2.494069 4.894976 4.847832 1.771435 38 H 8.752495 4.029833 2.529410 3.481711 3.434987 39 H 10.500597 4.267347 4.498216 4.657953 3.438261 40 H 13.954472 4.531330 6.141487 4.717416 6.496936 41 H 12.982407 5.767205 6.576098 6.221719 5.505802 42 H 12.013151 4.691355 3.661744 2.551155 6.697778 43 H 6.624928 5.164651 4.560143 5.124246 5.945664 44 H 11.493370 6.872002 4.779094 5.185017 7.106651 45 H 4.583736 6.838875 5.818637 6.852352 6.703177 46 H 4.602235 5.551199 4.612946 6.031524 3.671015 47 H 2.670391 8.953734 7.657136 8.959452 8.172458 48 H 2.672354 8.034427 6.807195 8.370968 5.959056 36 37 38 39 40 36 H 0.000000 37 H 1.772606 0.000000 38 H 3.940554 4.787585 0.000000 39 H 3.042923 4.597998 2.422516 0.000000 40 H 5.027318 6.235669 6.009652 4.951990 0.000000 41 H 4.447563 6.217740 4.760301 2.507134 4.296945 42 H 6.201408 6.999974 4.557072 5.309961 4.188214 43 H 6.860107 5.708493 6.545639 8.247740 9.327161 44 H 7.129725 8.288448 3.761369 4.613592 6.630761 45 H 8.016847 6.797274 7.364771 9.220255 11.153198 46 H 5.405390 4.750021 4.505276 5.997655 9.516230 47 H 9.724214 8.542434 8.772748 10.680011 13.272491 48 H 7.731214 7.039949 6.576264 8.079875 11.952352 41 42 43 44 45 41 H 0.000000 42 H 6.090774 0.000000 43 H 10.412383 7.444753 0.000000 44 H 5.527488 4.159668 9.261778 0.000000 45 H 11.587166 9.137271 2.236908 10.180534 0.000000 46 H 8.462315 8.182293 4.788652 7.888948 4.292712 47 H 13.149413 11.146007 4.694863 11.501724 2.460737 48 H 10.516909 10.400461 6.338677 9.550430 4.956772 46 47 48 46 H 0.000000 47 H 4.957966 0.000000 48 H 2.487935 4.298769 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911041 0.0614752 0.0598859 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1740238490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1695231519 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= -0.000110 -0.000277 0.000180 Rot= 1.000000 0.000066 0.000011 -0.000012 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27657637 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 0.000002142 -0.000001452 -0.000027706 2 9 0.000007604 0.000047094 0.000001881 3 9 -0.000005801 0.000002441 -0.000006126 4 8 0.000013759 0.000011908 0.000010752 5 7 -0.000030728 -0.000020312 -0.000007459 6 7 0.000021143 0.000030125 -0.000016600 7 7 -0.000002136 0.000003222 0.000011746 8 7 0.000014286 -0.000018463 0.000000978 9 7 -0.000002440 0.000001986 0.000006936 10 6 -0.000001626 -0.000010919 -0.000023273 11 6 -0.000014605 0.000038052 0.000014364 12 6 -0.000007450 -0.000030511 -0.000001283 13 6 -0.000019099 -0.000021559 0.000006832 14 6 0.000019604 0.000011684 0.000014545 15 6 0.000012124 -0.000024500 -0.000002404 16 6 0.000002361 -0.000008340 -0.000009415 17 6 -0.000015766 0.000014045 0.000005162 18 6 -0.000028568 -0.000035861 -0.000000777 19 6 0.000004695 0.000005305 -0.000007450 20 6 0.000005462 0.000006352 0.000007444 21 6 0.000024923 0.000012367 -0.000004882 22 6 -0.000007328 0.000003170 -0.000004706 23 6 0.000004378 0.000001589 -0.000003266 24 6 0.000005101 0.000012160 0.000000296 25 6 0.000014176 -0.000015064 0.000016274 26 6 -0.000002889 -0.000010121 0.000000931 27 6 0.000005902 0.000014836 0.000013848 28 6 0.000001618 -0.000000487 0.000000164 29 6 0.000001017 -0.000002026 0.000008112 30 6 -0.000002276 -0.000001877 0.000008226 31 6 0.000004803 0.000003480 0.000002617 32 1 0.000007467 0.000029439 -0.000000277 33 1 0.000003533 -0.000011454 0.000009285 34 1 -0.000019201 -0.000016274 0.000006555 35 1 0.000004887 0.000005973 -0.000015584 36 1 0.000002019 0.000007754 -0.000004280 37 1 0.000000086 -0.000003851 -0.000003197 38 1 0.000002556 -0.000002348 -0.000001490 39 1 -0.000005917 -0.000001376 0.000001292 40 1 -0.000007012 -0.000004868 -0.000005231 41 1 -0.000005174 0.000002233 -0.000007369 42 1 -0.000007399 -0.000021602 0.000001163 43 1 -0.000003462 0.000002263 0.000004505 44 1 -0.000003473 0.000007235 0.000000128 45 1 -0.000001302 -0.000010620 -0.000002923 46 1 0.000000904 -0.000004550 -0.000001269 47 1 0.000001634 -0.000001786 -0.000000485 48 1 0.000005467 0.000005509 0.000003416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047094 RMS 0.000012385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069897 RMS 0.000017349 Search for a local minimum. Step number 5 out of a maximum of 200 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 2 3 4 5 DE= -5.20D-07 DEPred=-8.66D-07 R= 6.00D-01 Trust test= 6.00D-01 RLast= 1.04D-02 DXMaxT set to 1.50D-01 ITU= 0 1 -1 0 0 Eigenvalues --- 0.00171 0.00402 0.00455 0.00792 0.00861 Eigenvalues --- 0.01116 0.01162 0.01333 0.01489 0.01687 Eigenvalues --- 0.01693 0.01751 0.01758 0.01759 0.01801 Eigenvalues --- 0.01971 0.02041 0.02044 0.02121 0.02128 Eigenvalues --- 0.02144 0.02163 0.02172 0.02173 0.02185 Eigenvalues --- 0.02209 0.02215 0.02229 0.02236 0.02246 Eigenvalues --- 0.02257 0.02259 0.02272 0.02337 0.02447 Eigenvalues --- 0.02490 0.02529 0.02858 0.03943 0.04833 Eigenvalues --- 0.04901 0.05432 0.05640 0.05713 0.05769 Eigenvalues --- 0.06128 0.07193 0.07384 0.09270 0.12727 Eigenvalues --- 0.15929 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16013 0.16107 0.16735 Eigenvalues --- 0.17621 0.18704 0.19299 0.21998 0.22231 Eigenvalues --- 0.22426 0.22959 0.23260 0.23508 0.23673 Eigenvalues --- 0.23987 0.24029 0.24617 0.24915 0.24996 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25354 Eigenvalues --- 0.27399 0.28467 0.28924 0.29160 0.29876 Eigenvalues --- 0.30614 0.30940 0.32768 0.33793 0.34192 Eigenvalues --- 0.34339 0.34494 0.34546 0.34832 0.34977 Eigenvalues --- 0.35239 0.35366 0.35382 0.35418 0.35438 Eigenvalues --- 0.35546 0.35662 0.35834 0.35894 0.35901 Eigenvalues --- 0.36576 0.39157 0.41417 0.41716 0.42238 Eigenvalues --- 0.42862 0.43276 0.44320 0.45059 0.45120 Eigenvalues --- 0.46656 0.46680 0.47064 0.47088 0.47222 Eigenvalues --- 0.47584 0.48009 0.48357 0.48771 0.50650 Eigenvalues --- 0.52790 0.53027 0.54314 0.57083 0.57401 Eigenvalues --- 0.60492 0.64747 1.22237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.20125989D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31528 0.07828 -0.14357 -0.06619 -0.18381 Iteration 1 RMS(Cart)= 0.00488808 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32508 -0.00003 0.00002 -0.00009 -0.00008 3.32500 R2 3.23739 -0.00003 0.00009 -0.00011 -0.00002 3.23737 R3 2.56928 0.00000 -0.00002 -0.00001 -0.00002 2.56925 R4 2.53325 0.00001 -0.00000 0.00001 0.00001 2.53326 R5 2.66168 0.00000 0.00001 -0.00002 -0.00001 2.66167 R6 1.84062 -0.00000 -0.00001 -0.00000 -0.00001 1.84062 R7 2.57058 -0.00001 0.00001 -0.00002 -0.00001 2.57057 R8 2.73477 -0.00004 -0.00001 -0.00006 -0.00007 2.73470 R9 2.54759 -0.00003 0.00001 -0.00006 -0.00005 2.54754 R10 2.45348 0.00003 -0.00002 0.00007 0.00005 2.45353 R11 2.60099 0.00001 0.00001 0.00005 0.00006 2.60105 R12 2.51069 -0.00002 0.00001 -0.00004 -0.00003 2.51066 R13 2.49828 -0.00002 0.00002 -0.00004 -0.00002 2.49826 R14 2.55924 -0.00001 0.00002 -0.00003 -0.00001 2.55923 R15 2.20862 -0.00000 0.00000 -0.00000 -0.00000 2.20861 R16 2.94676 -0.00005 0.00019 -0.00016 0.00002 2.94678 R17 2.92127 -0.00006 0.00006 -0.00014 -0.00009 2.92119 R18 2.89034 0.00003 -0.00006 0.00016 0.00010 2.89044 R19 2.88141 -0.00001 0.00001 -0.00004 -0.00002 2.88139 R20 2.83488 0.00000 -0.00004 0.00006 0.00002 2.83491 R21 2.07298 -0.00002 -0.00001 -0.00001 -0.00002 2.07296 R22 2.06793 0.00000 0.00000 0.00000 0.00001 2.06794 R23 2.06227 0.00002 -0.00000 -0.00001 -0.00001 2.06226 R24 2.63476 -0.00002 0.00001 -0.00000 0.00000 2.63477 R25 2.63887 0.00000 0.00001 0.00000 0.00001 2.63888 R26 2.06105 0.00001 -0.00001 0.00004 0.00003 2.06108 R27 2.06584 -0.00000 0.00001 -0.00001 0.00000 2.06585 R28 2.06415 0.00001 0.00000 0.00002 0.00002 2.06417 R29 2.61678 0.00000 0.00000 0.00001 0.00002 2.61680 R30 2.62764 0.00000 0.00001 0.00001 0.00002 2.62766 R31 2.05034 -0.00001 -0.00000 -0.00001 -0.00002 2.05032 R32 2.60149 -0.00001 -0.00000 -0.00004 -0.00004 2.60145 R33 2.76618 0.00001 -0.00002 0.00008 0.00006 2.76624 R34 2.62268 -0.00001 0.00001 -0.00003 -0.00002 2.62266 R35 2.04608 0.00000 -0.00001 0.00002 0.00001 2.04610 R36 2.62106 -0.00000 -0.00000 -0.00003 -0.00003 2.62103 R37 2.04791 0.00001 -0.00001 0.00002 0.00001 2.04792 R38 2.04428 0.00001 -0.00001 0.00001 -0.00000 2.04428 R39 2.04241 0.00000 0.00001 0.00002 0.00002 2.04243 R40 2.65156 0.00000 -0.00003 0.00000 -0.00003 2.65154 R41 2.65166 -0.00001 0.00004 -0.00001 0.00003 2.65169 R42 2.04248 0.00001 -0.00002 0.00003 0.00001 2.04249 R43 2.61470 0.00000 0.00001 0.00001 0.00002 2.61472 R44 2.05298 -0.00000 0.00001 -0.00001 0.00000 2.05298 R45 2.61675 0.00000 -0.00001 0.00002 0.00001 2.61675 R46 2.05007 0.00000 -0.00000 -0.00001 -0.00001 2.05006 R47 2.65314 -0.00001 0.00000 -0.00004 -0.00004 2.65310 R48 2.05059 -0.00000 0.00000 -0.00000 0.00000 2.05059 R49 2.65115 -0.00000 0.00001 -0.00002 -0.00001 2.65114 R50 2.05084 0.00000 -0.00000 0.00000 -0.00000 2.05084 R51 2.69287 0.00000 0.00000 0.00000 0.00001 2.69287 A1 1.55428 0.00001 -0.00002 0.00003 0.00001 1.55429 A2 1.86637 0.00001 -0.00010 0.00003 -0.00007 1.86630 A3 2.08928 -0.00000 -0.00005 0.00004 -0.00001 2.08927 A4 1.91015 0.00002 0.00001 0.00001 0.00002 1.91017 A5 2.27132 -0.00001 0.00007 -0.00000 0.00007 2.27139 A6 1.95457 -0.00003 0.00006 -0.00009 -0.00003 1.95454 A7 1.77780 -0.00001 -0.00001 -0.00002 -0.00003 1.77777 A8 1.78315 0.00000 -0.00001 -0.00001 -0.00003 1.78312 A9 1.86440 -0.00002 0.00018 0.00002 0.00020 1.86461 A10 1.89863 0.00004 -0.00003 0.00026 0.00023 1.89886 A11 1.93417 0.00002 -0.00019 0.00021 0.00002 1.93419 A12 1.92205 -0.00004 -0.00003 -0.00044 -0.00047 1.92158 A13 1.91132 0.00005 -0.00011 0.00008 -0.00003 1.91128 A14 1.93212 -0.00005 0.00018 -0.00012 0.00005 1.93217 A15 1.93452 0.00000 0.00005 0.00014 0.00018 1.93471 A16 1.95278 0.00003 -0.00026 0.00039 0.00013 1.95291 A17 1.85069 -0.00002 -0.00001 -0.00041 -0.00042 1.85027 A18 1.92851 -0.00003 0.00023 -0.00007 0.00016 1.92868 A19 1.91378 0.00002 -0.00011 0.00015 0.00004 1.91382 A20 1.88096 -0.00001 0.00009 -0.00023 -0.00013 1.88082 A21 1.93542 -0.00003 0.00008 -0.00006 0.00003 1.93545 A22 1.90240 0.00001 -0.00005 0.00011 0.00007 1.90247 A23 1.87729 0.00001 0.00011 -0.00004 0.00007 1.87736 A24 1.89097 0.00002 -0.00013 0.00009 -0.00004 1.89093 A25 1.95664 -0.00001 -0.00001 -0.00012 -0.00013 1.95652 A26 1.90033 -0.00000 -0.00001 0.00001 0.00001 1.90033 A27 2.14449 -0.00006 0.00002 -0.00002 -0.00000 2.14448 A28 2.10951 0.00007 -0.00003 0.00009 0.00006 2.10957 A29 2.02919 -0.00001 0.00001 -0.00007 -0.00006 2.02913 A30 1.91858 0.00001 -0.00001 0.00002 0.00001 1.91859 A31 1.93311 -0.00001 -0.00001 -0.00002 -0.00003 1.93308 A32 1.92897 -0.00000 -0.00000 0.00001 0.00001 1.92898 A33 1.89695 -0.00000 -0.00000 -0.00002 -0.00003 1.89693 A34 1.89337 -0.00000 0.00005 0.00002 0.00007 1.89344 A35 1.89198 0.00000 -0.00003 0.00000 -0.00003 1.89195 A36 1.98683 0.00001 -0.00001 0.00003 0.00002 1.98684 A37 2.11361 -0.00007 0.00023 -0.00034 -0.00011 2.11350 A38 2.18260 0.00006 -0.00022 0.00032 0.00010 2.18270 A39 2.07783 -0.00003 0.00000 -0.00002 -0.00002 2.07781 A40 2.04451 0.00002 0.00001 -0.00003 -0.00002 2.04449 A41 2.16079 0.00001 -0.00001 0.00005 0.00003 2.16083 A42 2.13322 -0.00000 -0.00001 0.00004 0.00002 2.13325 A43 2.05036 0.00000 -0.00001 -0.00003 -0.00004 2.05032 A44 2.09958 -0.00000 0.00002 -0.00001 0.00001 2.09959 A45 1.99966 0.00001 -0.00005 0.00003 -0.00002 1.99964 A46 2.07644 0.00004 -0.00013 0.00027 0.00013 2.07657 A47 2.20708 -0.00005 0.00018 -0.00029 -0.00011 2.20697 A48 2.04720 -0.00000 0.00000 0.00000 0.00001 2.04721 A49 2.11349 0.00001 -0.00004 0.00005 0.00001 2.11350 A50 2.12249 -0.00000 0.00004 -0.00006 -0.00002 2.12248 A51 2.06880 0.00000 0.00000 0.00002 0.00002 2.06882 A52 2.12383 0.00000 -0.00004 0.00004 0.00000 2.12383 A53 2.09055 -0.00001 0.00004 -0.00006 -0.00002 2.09054 A54 1.93412 -0.00001 0.00000 0.00001 0.00001 1.93413 A55 2.13479 -0.00000 -0.00001 -0.00001 -0.00002 2.13478 A56 2.21425 0.00001 0.00000 0.00000 0.00000 2.21425 A57 1.92940 0.00000 0.00002 0.00001 0.00003 1.92943 A58 2.10616 -0.00000 -0.00001 -0.00002 -0.00003 2.10613 A59 2.24760 0.00000 -0.00001 0.00001 -0.00000 2.24759 A60 2.06975 0.00000 -0.00000 0.00001 0.00001 2.06976 A61 2.08628 0.00000 -0.00000 0.00001 0.00001 2.08629 A62 2.12715 -0.00000 0.00000 -0.00003 -0.00002 2.12713 A63 2.12561 -0.00002 0.00004 -0.00014 -0.00010 2.12551 A64 2.08702 0.00003 -0.00008 0.00019 0.00011 2.08713 A65 2.07055 -0.00000 0.00004 -0.00005 -0.00001 2.07054 A66 2.01926 -0.00000 0.00001 0.00002 0.00003 2.01929 A67 2.11421 0.00000 -0.00002 0.00001 -0.00001 2.11420 A68 2.14969 -0.00000 0.00000 -0.00003 -0.00003 2.14966 A69 2.11148 0.00001 -0.00003 0.00005 0.00002 2.11150 A70 2.09510 -0.00000 -0.00002 -0.00005 -0.00007 2.09503 A71 2.07659 -0.00000 0.00005 -0.00000 0.00005 2.07664 A72 2.10858 -0.00000 -0.00003 0.00000 -0.00003 2.10855 A73 2.06799 0.00000 -0.00003 -0.00000 -0.00003 2.06796 A74 2.10661 0.00000 0.00006 -0.00000 0.00006 2.10667 A75 2.09452 -0.00000 -0.00000 -0.00001 -0.00001 2.09451 A76 2.10306 0.00001 -0.00001 0.00005 0.00003 2.10310 A77 2.08560 -0.00000 0.00001 -0.00004 -0.00002 2.08558 A78 2.09694 0.00000 -0.00001 0.00003 0.00002 2.09696 A79 2.10156 0.00000 -0.00001 0.00003 0.00002 2.10158 A80 2.08469 -0.00001 0.00002 -0.00006 -0.00004 2.08465 A81 2.08430 -0.00000 0.00002 -0.00002 0.00000 2.08431 A82 2.09775 0.00000 -0.00001 0.00001 -0.00001 2.09775 A83 2.10113 0.00000 -0.00001 0.00001 0.00001 2.10113 A84 3.14089 -0.00000 0.00001 -0.00002 -0.00001 3.14088 A85 3.14163 -0.00000 -0.00001 0.00001 0.00001 3.14164 D1 0.00722 -0.00000 0.00001 -0.00047 -0.00045 0.00677 D2 -3.11665 -0.00001 0.00030 -0.00140 -0.00110 -3.11775 D3 -0.00655 -0.00000 0.00004 0.00013 0.00016 -0.00639 D4 -3.14151 -0.00000 0.00012 0.00025 0.00036 -3.14115 D5 -2.84582 0.00003 0.00018 0.00000 0.00018 -2.84563 D6 -0.77151 -0.00001 0.00023 -0.00037 -0.00014 -0.77165 D7 1.35648 -0.00003 0.00031 -0.00022 0.00009 1.35658 D8 3.00723 -0.00000 0.00023 0.00002 0.00026 3.00748 D9 0.01771 0.00000 0.00003 -0.00025 -0.00023 0.01748 D10 -1.03148 -0.00002 0.00016 -0.00062 -0.00046 -1.03194 D11 1.04878 -0.00001 0.00002 -0.00047 -0.00045 1.04833 D12 3.10654 0.00000 0.00004 -0.00041 -0.00037 3.10617 D13 1.92215 -0.00002 0.00041 -0.00028 0.00013 1.92228 D14 -2.28077 -0.00001 0.00026 -0.00012 0.00014 -2.28063 D15 -0.22302 0.00001 0.00029 -0.00007 0.00022 -0.22279 D16 -0.02483 0.00000 -0.00003 0.00024 0.00021 -0.02462 D17 3.12380 -0.00001 0.00009 -0.00002 0.00007 3.12387 D18 -2.99345 0.00000 -0.00025 -0.00008 -0.00033 -2.99378 D19 0.15518 -0.00001 -0.00013 -0.00034 -0.00048 0.15471 D20 -0.00570 0.00001 -0.00006 0.00067 0.00060 -0.00509 D21 3.11737 0.00001 -0.00036 0.00163 0.00128 3.11864 D22 0.00047 -0.00001 0.00010 -0.00058 -0.00048 -0.00001 D23 -3.13807 -0.00001 0.00031 -0.00077 -0.00046 -3.13853 D24 -0.00571 -0.00000 -0.00001 0.00020 0.00018 -0.00553 D25 3.12698 0.00000 -0.00003 0.00001 -0.00001 3.12696 D26 0.01961 -0.00000 0.00002 -0.00011 -0.00009 0.01952 D27 -3.12942 0.00001 -0.00011 0.00017 0.00006 -3.12935 D28 -0.00844 0.00000 -0.00000 -0.00006 -0.00006 -0.00851 D29 -3.14093 -0.00000 0.00001 0.00012 0.00014 -3.14079 D30 -0.91000 0.00001 0.00034 0.00200 0.00234 -0.90766 D31 1.25116 -0.00001 0.00048 0.00230 0.00278 1.25394 D32 -2.98582 -0.00001 0.00045 0.00199 0.00244 -2.98338 D33 -2.96902 -0.00001 0.00029 0.00192 0.00220 -2.96682 D34 -0.80786 -0.00002 0.00043 0.00221 0.00264 -0.80521 D35 1.23835 -0.00003 0.00040 0.00190 0.00230 1.24065 D36 1.18563 0.00004 0.00016 0.00231 0.00246 1.18809 D37 -2.93639 0.00003 0.00030 0.00260 0.00290 -2.93349 D38 -0.89019 0.00003 0.00027 0.00229 0.00256 -0.88763 D39 1.28527 0.00002 -0.00112 0.00013 -0.00099 1.28428 D40 -0.80185 0.00001 -0.00102 -0.00004 -0.00106 -0.80292 D41 -2.89933 0.00000 -0.00092 -0.00005 -0.00097 -2.90030 D42 -2.96014 -0.00001 -0.00093 0.00005 -0.00088 -2.96101 D43 1.23592 -0.00001 -0.00084 -0.00011 -0.00095 1.23498 D44 -0.86156 -0.00002 -0.00073 -0.00012 -0.00085 -0.86241 D45 -0.84397 -0.00000 -0.00097 -0.00023 -0.00120 -0.84517 D46 -2.93110 -0.00001 -0.00088 -0.00039 -0.00127 -2.93237 D47 1.25461 -0.00001 -0.00078 -0.00040 -0.00117 1.25343 D48 -3.04032 0.00003 -0.00052 0.00280 0.00229 -3.03803 D49 0.09844 0.00002 -0.00019 0.00247 0.00228 0.10071 D50 1.19045 0.00002 -0.00056 0.00261 0.00205 1.19249 D51 -1.95399 0.00000 -0.00024 0.00227 0.00204 -1.95195 D52 -0.93204 0.00006 -0.00056 0.00319 0.00262 -0.92942 D53 2.20671 0.00005 -0.00024 0.00286 0.00261 2.20932 D54 1.11984 0.00001 0.00041 0.00031 0.00072 1.12056 D55 -0.97672 0.00001 0.00042 0.00034 0.00077 -0.97596 D56 -3.07386 0.00001 0.00047 0.00035 0.00082 -3.07304 D57 -1.05515 -0.00001 0.00055 -0.00024 0.00031 -1.05485 D58 3.13146 -0.00001 0.00056 -0.00020 0.00036 3.13182 D59 1.03433 -0.00001 0.00060 -0.00020 0.00041 1.03474 D60 -3.12600 -0.00000 0.00036 -0.00001 0.00035 -3.12566 D61 1.06062 0.00000 0.00037 0.00002 0.00039 1.06101 D62 -1.03652 0.00000 0.00042 0.00003 0.00045 -1.03607 D63 1.80248 -0.00000 0.00266 -0.00030 0.00236 1.80484 D64 -1.31932 -0.00001 0.00298 -0.00134 0.00164 -1.31768 D65 -2.31617 0.00000 0.00270 0.00011 0.00281 -2.31336 D66 0.84522 -0.00000 0.00302 -0.00093 0.00209 0.84731 D67 -0.22545 0.00001 0.00276 0.00011 0.00287 -0.22257 D68 2.93594 0.00001 0.00308 -0.00092 0.00215 2.93809 D69 0.00349 0.00002 -0.00003 0.00031 0.00028 0.00377 D70 3.13351 -0.00000 0.00019 -0.00007 0.00012 3.13363 D71 -3.13539 0.00004 -0.00034 0.00063 0.00029 -3.13509 D72 -0.00537 0.00001 -0.00012 0.00025 0.00013 -0.00523 D73 -3.13689 0.00000 -0.00020 -0.00003 -0.00023 -3.13712 D74 0.01222 0.00001 -0.00024 0.00013 -0.00011 0.01211 D75 0.00204 -0.00001 0.00010 -0.00034 -0.00024 0.00180 D76 -3.13203 -0.00000 0.00006 -0.00018 -0.00012 -3.13215 D77 3.13487 -0.00003 0.00026 -0.00037 -0.00011 3.13476 D78 -0.00394 -0.00002 0.00025 -0.00037 -0.00012 -0.00406 D79 0.00465 -0.00000 0.00004 0.00000 0.00004 0.00469 D80 -3.13416 0.00000 0.00004 -0.00000 0.00003 -3.13412 D81 0.00172 0.00001 -0.00002 0.00017 0.00016 0.00188 D82 -3.14127 0.00001 -0.00006 0.00022 0.00016 -3.14110 D83 3.13559 -0.00000 0.00003 0.00001 0.00004 3.13563 D84 -0.00740 -0.00000 -0.00001 0.00006 0.00005 -0.00736 D85 0.00499 0.00001 -0.00008 0.00021 0.00013 0.00512 D86 3.13927 0.00001 -0.00017 0.00008 -0.00009 3.13918 D87 -3.13992 0.00001 -0.00031 0.00042 0.00011 -3.13981 D88 -0.00565 0.00001 -0.00040 0.00029 -0.00011 -0.00576 D89 -3.08248 0.00001 0.00084 0.00098 0.00182 -3.08066 D90 0.06099 0.00001 0.00102 0.00065 0.00166 0.06266 D91 0.06257 0.00001 0.00108 0.00076 0.00184 0.06441 D92 -3.07714 0.00001 0.00126 0.00043 0.00168 -3.07546 D93 3.14067 0.00000 -0.00000 -0.00008 -0.00008 3.14059 D94 -0.00049 -0.00001 0.00005 -0.00019 -0.00013 -0.00062 D95 -0.00373 -0.00000 -0.00000 -0.00007 -0.00007 -0.00380 D96 3.13830 -0.00001 0.00006 -0.00018 -0.00012 3.13817 D97 3.13948 -0.00000 -0.00001 -0.00001 -0.00002 3.13946 D98 -0.00255 0.00000 -0.00006 0.00010 0.00004 -0.00251 D99 -0.00074 -0.00000 0.00003 -0.00006 -0.00002 -0.00076 D100 3.14042 0.00000 -0.00002 0.00005 0.00003 3.14045 D101 -3.13874 -0.00000 0.00020 -0.00019 0.00001 -3.13873 D102 0.00835 0.00000 0.00026 -0.00005 0.00021 0.00855 D103 0.00099 0.00000 0.00002 0.00015 0.00017 0.00116 D104 -3.13511 0.00001 0.00008 0.00028 0.00036 -3.13475 D105 3.13917 0.00000 -0.00021 0.00020 -0.00001 3.13916 D106 0.00046 -0.00000 -0.00011 0.00004 -0.00007 0.00039 D107 -0.00060 -0.00000 -0.00004 -0.00012 -0.00016 -0.00076 D108 -3.13931 -0.00001 0.00007 -0.00029 -0.00022 -3.13953 D109 -0.00077 -0.00000 0.00000 -0.00006 -0.00006 -0.00082 D110 -3.14007 0.00000 0.00002 0.00001 0.00003 -3.14003 D111 3.13539 -0.00000 -0.00005 -0.00020 -0.00025 3.13514 D112 -0.00391 -0.00000 -0.00004 -0.00012 -0.00016 -0.00407 D113 0.00000 -0.00000 0.00003 0.00001 0.00004 0.00004 D114 -3.14074 -0.00000 0.00005 -0.00001 0.00004 -3.14070 D115 3.13865 0.00000 -0.00008 0.00018 0.00010 3.13875 D116 -0.00209 0.00000 -0.00006 0.00016 0.00010 -0.00199 D117 0.00015 -0.00000 -0.00002 -0.00005 -0.00007 0.00008 D118 -3.14074 0.00000 -0.00001 0.00002 0.00001 -3.14072 D119 3.13947 -0.00000 -0.00003 -0.00012 -0.00016 3.13931 D120 -0.00141 -0.00000 -0.00003 -0.00005 -0.00008 -0.00149 D121 0.00023 0.00000 0.00000 0.00008 0.00008 0.00031 D122 3.14111 0.00000 -0.00001 0.00000 -0.00000 3.14111 D123 3.14099 0.00000 -0.00002 0.00010 0.00008 3.14106 D124 -0.00132 0.00000 -0.00003 0.00002 -0.00001 -0.00132 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.021636 0.000006 NO RMS Displacement 0.004888 0.000004 NO Predicted change in Energy=-4.572525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.729986 -1.537438 2.592797 2 9 0 -3.551737 -0.959007 1.754867 3 9 0 -6.970154 -0.967809 -1.452232 4 8 0 -0.808268 0.324356 -1.244444 5 7 0 -2.177684 1.995325 0.816712 6 7 0 1.578887 -1.053330 0.210965 7 7 0 -1.960432 2.760860 -0.286530 8 7 0 -3.822695 3.453353 0.814391 9 7 0 8.724643 0.738699 -1.707893 10 6 0 -1.513926 -0.180299 -0.134835 11 6 0 -0.856605 -1.544923 0.235788 12 6 0 -1.371887 0.814210 1.040049 13 6 0 -2.987235 -0.400527 -0.481826 14 6 0 -0.765737 -2.453053 -0.985664 15 6 0 0.496543 -1.363481 0.857537 16 6 0 -3.939005 -0.779189 0.464064 17 6 0 -3.449890 -0.224342 -1.787560 18 6 0 2.662372 -0.927160 1.050407 19 6 0 -5.278675 -0.974935 0.173370 20 6 0 -4.783618 -0.411754 -2.133280 21 6 0 -3.296560 2.414834 1.440816 22 6 0 2.385349 -1.150869 2.380187 23 6 0 -5.679078 -0.784106 -1.141693 24 6 0 3.964069 -0.575843 0.480349 25 6 0 -2.975407 3.616260 -0.229476 26 6 0 5.121326 -0.502451 1.270382 27 6 0 4.068082 -0.301174 -0.891784 28 6 0 6.342853 -0.165436 0.714695 29 6 0 5.286176 0.036511 -1.457187 30 6 0 6.437717 0.108228 -0.659063 31 6 0 7.693951 0.454669 -1.235693 32 1 0 -1.511738 -2.002106 0.987525 33 1 0 -0.320842 1.109126 1.116442 34 1 0 -1.685618 0.376102 1.989031 35 1 0 -0.102348 -2.010233 -1.729576 36 1 0 -1.751414 -2.596089 -1.436293 37 1 0 -0.368907 -3.431711 -0.706556 38 1 0 -1.022218 1.272357 -1.309413 39 1 0 -2.723980 0.061659 -2.541516 40 1 0 -5.982014 -1.262595 0.944673 41 1 0 -5.133125 -0.273026 -3.149662 42 1 0 -3.672307 1.938510 2.336468 43 1 0 3.056371 -1.115316 3.226714 44 1 0 -3.095433 4.391433 -0.973060 45 1 0 5.068091 -0.716829 2.334079 46 1 0 3.171485 -0.356725 -1.499989 47 1 0 7.233191 -0.112393 1.332746 48 1 0 5.359045 0.248476 -2.519048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.401121 0.000000 3 F 8.716587 4.687337 0.000000 4 O 4.533974 4.262571 6.299341 0.000000 5 N 4.908099 3.390609 6.074210 2.985934 0.000000 6 N 2.574513 5.358716 8.709744 3.116849 4.875762 7 N 5.831315 4.531772 6.352884 2.860355 1.360289 8 N 6.985530 4.519606 5.881390 4.807930 2.198161 9 N 9.359021 12.867884 15.789370 9.553160 11.261150 10 C 3.783774 2.886180 5.667992 1.408496 2.465635 11 C 2.841270 3.148751 6.368513 2.384875 3.823098 12 C 3.515558 2.899485 6.381822 2.403442 1.447142 13 C 4.956168 2.373469 4.138495 2.419698 2.842829 14 C 3.985088 4.183836 6.396751 2.789763 5.003021 15 C 1.759512 4.166218 7.825800 2.994938 4.293569 16 C 5.187092 1.359589 3.591049 3.733407 3.305228 17 C 6.195410 3.619239 3.613509 2.752128 3.650706 18 C 2.546669 6.253994 9.952408 4.344880 5.658770 19 C 6.501849 2.341730 2.346003 4.866507 4.341944 20 C 7.348660 4.115179 2.356684 4.139480 4.613824 21 C 5.758523 3.398021 5.771246 4.215722 1.348101 22 C 1.713145 5.973008 10.111695 5.051082 5.758842 23 C 7.455872 3.598087 1.340544 4.996402 4.880609 24 C 3.980753 7.632729 11.110614 5.153686 6.666722 25 C 6.946637 5.020244 6.202163 4.069801 2.087655 26 C 4.701473 8.698574 12.402946 6.493693 7.727888 27 C 4.981319 8.093154 11.072541 4.928940 6.870405 28 C 6.075684 9.980712 13.512051 7.430791 8.790839 29 C 6.295916 9.456059 12.297411 6.104946 8.044674 30 C 6.772075 10.332242 13.474345 7.272804 8.942269 31 C 8.192840 11.722091 14.734528 8.503222 10.199763 32 H 2.796093 2.416291 6.067659 3.299846 4.056120 33 H 3.207517 3.888888 7.424627 2.535199 2.079194 34 H 3.140273 2.306458 6.447845 3.350788 2.058724 35 H 4.427100 5.014449 6.952002 2.486761 5.180260 36 H 4.848882 4.013067 5.466882 3.074952 5.132136 37 H 3.959996 4.722634 7.085429 3.819739 5.919860 38 H 5.117852 4.557111 6.357411 0.974013 2.525508 39 H 6.391257 4.492866 4.502926 2.328381 3.913464 40 H 6.916849 2.579695 2.609305 5.837662 5.010323 41 H 8.303652 5.198631 2.595895 4.763518 5.441706 42 H 5.614989 2.957770 5.803165 4.861187 2.132319 43 H 2.447878 6.771843 11.065509 6.082709 6.548246 44 H 7.905737 6.023040 6.630577 4.673959 3.128400 45 H 4.422612 8.642661 12.622143 6.958556 7.884126 46 H 4.909776 7.493901 10.160145 4.045690 6.285925 47 H 6.775703 10.826339 14.499063 8.455632 9.657812 48 H 7.123808 9.956224 12.434895 6.298105 8.425026 6 7 8 9 10 6 N 0.000000 7 N 5.227076 0.000000 8 N 7.060552 2.271474 0.000000 9 N 7.612833 10.967235 13.083079 0.000000 10 C 3.232221 2.978723 4.408500 10.399393 0.000000 11 C 2.484734 4.475602 5.840825 10.039579 1.559369 12 C 3.589172 2.428094 3.608664 10.464073 1.545826 13 C 4.664288 3.329689 4.150971 11.830857 1.529556 14 C 2.981344 5.394532 6.889908 10.038736 2.539510 15 C 1.298352 4.935160 6.469897 8.871428 2.535095 16 C 5.530493 4.124328 4.248608 12.937905 2.568727 17 C 5.474479 3.658278 4.520461 12.212823 2.545858 18 C 1.376416 6.062938 7.829476 6.865452 4.405005 19 C 6.858113 5.017809 4.705372 14.232660 3.860022 20 C 6.810916 4.631020 4.954916 13.563836 3.839042 21 C 6.108247 2.211039 1.322024 12.539263 3.520678 22 C 2.316337 6.426415 7.886088 7.776215 4.740431 23 C 7.387843 5.208302 5.022796 14.495058 4.327451 24 C 2.447377 6.842617 8.773808 5.401805 5.526603 25 C 6.537634 1.328585 1.354287 12.139080 4.069244 26 C 3.738276 7.951382 9.790394 4.836783 6.790066 27 C 2.824515 6.788620 8.903475 4.840551 5.634394 28 C 4.872111 8.860598 10.790919 3.515582 7.902588 29 C 4.208857 7.829805 9.990316 3.518377 6.930874 30 C 5.070936 8.814995 10.892060 2.593756 7.974126 31 C 6.462266 9.971286 12.075929 1.168749 9.295164 32 H 3.324934 4.950796 5.927270 10.934386 2.139785 33 H 3.017462 2.717501 4.224880 9.483401 2.156794 34 H 3.982686 3.307684 3.926366 11.053156 2.202241 35 H 2.740057 5.319604 7.082621 9.245154 2.807919 36 H 4.022993 5.482932 6.778756 10.997380 2.754312 37 H 3.208184 6.407598 7.851499 10.054236 3.494226 38 H 3.806064 2.035233 4.136418 9.769590 1.931740 39 H 5.228195 3.599118 4.896210 11.498882 2.704605 40 H 7.599299 5.820410 5.188430 15.077369 4.722342 41 H 7.546774 5.240989 5.596146 13.969253 4.711303 42 H 6.406552 3.238347 2.152692 13.095067 3.905803 43 H 3.358801 7.248168 8.603115 7.740610 5.749947 44 H 7.273007 2.101980 2.145667 12.393411 4.909636 45 H 4.098218 8.268135 9.937100 5.641496 7.050274 46 H 2.439056 6.126042 8.294070 5.663987 4.883426 47 H 5.840796 9.767310 11.628234 3.492030 8.869637 48 H 4.841205 8.054251 10.280438 3.496504 7.287390 11 12 13 14 15 11 C 0.000000 12 C 2.545164 0.000000 13 C 2.522736 2.530027 0.000000 14 C 1.524764 3.891779 3.066231 0.000000 15 C 1.500167 2.875184 3.854592 2.485540 0.000000 16 C 3.184282 3.075837 1.394259 3.869518 4.491136 17 C 3.544432 3.659516 1.396436 3.579786 4.885541 18 C 3.664483 4.394056 5.877341 4.269177 2.217745 19 C 4.459090 4.383511 2.451515 4.888231 5.828567 20 C 4.724192 4.817978 2.440168 4.650516 6.142546 21 C 4.804700 2.535148 3.423228 5.999100 5.385490 22 C 3.906916 4.446833 6.133415 4.791031 2.435417 23 C 5.072725 5.085913 2.797960 5.191402 6.516969 24 C 4.923193 5.542377 7.019768 5.295675 3.575805 25 C 5.598536 3.469071 4.024723 6.503155 6.167159 26 C 6.155712 6.629364 8.296347 6.599402 4.722334 27 C 5.202968 5.879568 7.067916 5.291995 4.116371 28 C 7.346055 7.783494 9.409435 7.658751 5.969510 29 C 6.565124 7.153377 8.342161 6.560939 5.500774 30 C 7.532649 8.023422 9.440336 7.652227 6.305834 31 C 8.903686 9.354020 10.741853 8.948949 7.712973 32 H 1.096961 2.820276 2.627002 2.157162 2.111381 33 H 2.847204 1.094307 3.455888 4.160037 2.617047 34 H 2.729736 1.091299 2.898705 4.207031 3.011354 35 H 2.155939 4.154519 3.531375 1.090678 2.733150 36 H 2.168292 4.231602 2.694208 1.093199 3.440100 37 H 2.164678 4.699409 4.011761 1.092313 2.733673 38 H 3.217475 2.419119 2.710116 3.748237 3.734963 39 H 3.712360 3.901551 2.127262 3.546713 4.894523 40 H 5.181896 5.057222 3.427355 5.687964 6.479928 41 H 5.600680 5.734341 3.426142 5.339427 6.995705 42 H 4.947256 2.869962 3.726016 6.226599 5.519936 43 H 4.943843 5.302268 7.126665 5.843131 3.496757 44 H 6.458637 4.451937 4.818288 7.230120 7.026551 45 H 6.339605 6.744770 8.539183 6.933161 4.847411 46 H 4.544254 5.335271 6.242468 4.490082 3.704970 47 H 8.288562 8.659771 10.384257 8.650813 6.868294 48 H 7.031338 7.634964 8.615792 6.867495 6.135443 16 17 18 19 20 16 C 0.000000 17 C 2.370000 0.000000 18 C 6.629018 6.775527 0.000000 19 C 1.384751 2.784438 7.989475 0.000000 20 C 2.755826 1.390496 8.114449 2.425466 0.000000 21 C 3.401258 4.172669 6.843261 4.126225 4.793235 22 C 6.618695 7.230393 1.376627 7.977359 8.503633 23 C 2.367770 2.387417 8.625866 1.387851 1.386989 24 C 7.905707 7.761041 1.463832 9.256448 9.131266 25 C 4.552965 4.171688 7.352913 5.152321 4.808222 26 C 9.100348 9.104620 2.505039 10.468367 10.473828 27 C 8.135126 7.571540 2.477899 9.431351 8.939024 28 C 10.303209 10.107549 3.773442 11.662257 11.487819 29 C 9.458358 8.746201 3.755135 10.737682 10.102416 30 C 10.474983 9.957352 4.271714 11.795763 11.329698 31 C 11.821051 11.178139 5.696708 13.127005 12.539780 32 H 2.767881 3.823346 4.310761 3.988451 4.793104 33 H 4.133090 4.472394 3.612532 5.460111 5.726268 34 H 2.956006 4.211392 4.635141 4.246408 5.216490 35 H 4.587752 3.794576 4.067558 5.611364 4.963105 36 H 3.420240 2.938264 5.333903 4.202467 3.801496 37 H 4.599112 4.576925 4.306780 5.560201 5.535825 38 H 3.982676 2.891768 4.897227 5.036506 4.202751 39 H 3.349153 1.084985 6.549234 3.869316 2.152414 40 H 2.153730 3.867133 8.651538 1.082748 3.410847 41 H 3.839419 2.165865 8.879091 3.399471 1.083713 42 H 3.311028 4.662081 7.070656 3.968321 5.170822 43 H 7.528645 8.262458 2.219674 8.877815 9.523128 44 H 5.432520 4.700471 8.095318 5.905825 5.221752 45 H 9.199382 9.475572 2.734874 10.573120 10.821578 46 H 7.388846 6.628938 2.662539 8.636407 7.980461 47 H 11.225738 11.130007 4.651445 12.595035 12.510262 48 H 9.818798 8.851891 4.625491 11.041148 10.171448 21 22 23 24 25 21 C 0.000000 22 C 6.773532 0.000000 23 C 4.751732 8.807561 0.000000 24 C 7.910966 2.536217 9.780832 0.000000 25 C 2.082412 7.633712 5.244540 8.138422 0.000000 26 C 8.910691 3.022861 11.070057 1.403133 9.207087 27 C 8.188753 3.776158 9.762316 1.403214 8.086759 28 C 10.005165 4.405313 12.180137 2.425276 10.100626 29 C 9.365799 4.954807 11.000443 2.424251 9.087114 30 C 10.221842 5.219584 12.159190 2.808050 10.054736 31 C 11.480299 6.620695 13.430610 4.233057 11.173331 32 H 4.785438 4.225091 4.835682 5.681190 5.932070 33 H 3.265729 3.745410 6.115079 4.648032 3.891520 34 H 2.655580 4.365480 5.205308 5.924634 4.133274 35 H 6.311544 4.880296 5.740114 4.845306 6.493242 36 H 5.981186 5.810937 4.335506 6.357803 6.445762 37 H 6.882183 4.723997 5.949544 5.323477 7.529631 38 H 3.747218 5.576440 5.093477 5.610896 3.236524 39 H 4.660928 7.197126 3.377488 7.366687 4.247815 40 H 4.580536 8.490344 2.161862 9.980571 5.849918 41 H 5.627615 9.374288 2.142710 9.799368 5.320694 42 H 1.081787 6.800100 4.851533 8.251145 3.143976 43 H 7.484058 1.080807 9.772448 2.942358 8.409245 44 H 3.126371 8.485302 5.787043 8.753445 1.080841 45 H 8.976226 2.718019 11.295449 2.162188 9.489223 46 H 7.626629 4.037877 8.868117 2.144281 7.428532 47 H 10.829321 5.067261 13.164373 3.410062 10.979930 48 H 9.761820 5.899453 11.171548 3.409082 9.276163 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.383653 2.788150 0.000000 29 C 2.785191 1.384726 2.423720 0.000000 30 C 2.414243 2.415975 1.403959 1.402923 0.000000 31 C 3.716838 3.719744 2.452347 2.453833 1.425008 32 H 6.806358 6.128570 8.071083 7.506278 8.388003 33 H 5.677858 5.028376 6.796377 6.262006 7.059201 34 H 6.900928 6.470151 8.146996 7.784450 8.548258 35 H 6.209663 4.584241 7.135709 5.770576 6.957465 36 H 7.677498 6.279304 8.720779 7.513900 8.659058 37 H 6.529281 5.433364 7.598436 6.676225 7.672259 38 H 6.895537 5.344303 7.772293 6.430007 7.578178 39 H 8.740573 6.998955 9.636490 8.083254 9.353207 40 H 11.134095 10.261644 12.375742 11.594340 12.597652 41 H 11.168849 9.474229 12.109620 10.560403 11.841993 42 H 9.188189 8.680519 10.361475 9.912812 10.702136 43 H 2.909791 4.318381 4.244229 5.313913 5.294320 44 H 9.823353 8.564059 10.615781 9.457859 10.455877 45 H 1.086390 3.402790 2.133414 3.871535 3.393448 46 H 3.390881 1.084844 3.872853 2.151368 3.404645 47 H 2.148489 3.873252 1.085128 3.405402 2.156097 48 H 3.870423 2.148648 3.405333 1.085259 2.154703 31 32 33 34 35 31 C 0.000000 32 H 9.783821 0.000000 33 H 8.378410 3.333859 0.000000 34 H 9.918736 2.586333 1.778019 0.000000 35 H 8.191577 3.060896 4.228233 4.693546 0.000000 36 H 9.927854 2.507022 4.721400 4.535537 1.774447 37 H 8.966249 2.493942 4.893346 4.847614 1.771503 38 H 8.754750 4.029598 2.530483 3.481825 3.434836 39 H 10.506803 4.264129 4.500324 4.658640 3.438741 40 H 13.954748 4.531234 6.140313 4.715403 6.502387 41 H 12.989484 5.763721 6.577846 6.221964 5.508471 42 H 12.006412 4.692138 3.661784 2.551228 6.698499 43 H 6.624581 5.164105 4.561464 5.122757 5.945014 44 H 11.488163 6.872360 4.778903 5.185022 7.107194 45 H 4.583756 6.838077 5.818707 6.850266 6.702211 46 H 4.602272 5.552260 4.603344 6.025093 3.674885 47 H 2.670344 8.953433 7.655214 8.956254 8.172499 48 H 2.672321 8.035474 6.798428 8.364589 5.962537 36 37 38 39 40 36 H 0.000000 37 H 1.772599 0.000000 38 H 3.938617 4.787328 0.000000 39 H 3.038261 4.595333 2.424842 0.000000 40 H 5.034400 6.240079 6.008865 4.951965 0.000000 41 H 4.446147 6.216416 4.761751 2.507156 4.296911 42 H 6.203720 7.000837 4.556224 5.311932 4.185560 43 H 6.859382 5.706911 6.550750 8.250467 9.323186 44 H 7.130669 8.288942 3.760317 4.620063 6.631598 45 H 8.015796 6.795366 7.370466 9.224633 11.150477 46 H 5.408673 4.755991 4.503041 6.001361 9.517537 47 H 9.724168 8.542161 8.777831 10.685759 13.270840 48 H 7.734503 7.045448 6.575110 8.085215 11.954092 41 42 43 44 45 41 H 0.000000 42 H 6.092824 0.000000 43 H 10.413235 7.442680 0.000000 44 H 5.535971 4.159639 9.263211 0.000000 45 H 11.590220 9.134845 2.236651 10.182075 0.000000 46 H 8.467288 8.174594 4.788574 7.880160 4.292654 47 H 13.154601 11.141972 4.694550 11.501376 2.460826 48 H 10.524033 10.392188 6.338456 9.541089 4.956744 46 47 48 46 H 0.000000 47 H 4.957977 0.000000 48 H 2.488005 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911887 0.0614889 0.0598747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1550780000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1505772264 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= -0.000103 0.000304 0.000500 Rot= 1.000000 0.000015 -0.000007 -0.000008 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27657655 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 0.000005312 -0.000022836 -0.000022467 2 9 -0.000010727 -0.000017619 0.000012873 3 9 0.000001224 0.000004689 -0.000005426 4 8 0.000008485 -0.000019474 0.000035664 5 7 -0.000006772 -0.000011567 0.000008879 6 7 0.000040527 -0.000015298 -0.000024233 7 7 -0.000027368 -0.000010310 -0.000007995 8 7 0.000012780 -0.000004856 -0.000003542 9 7 -0.000001653 0.000002525 0.000006539 10 6 -0.000010342 -0.000021480 -0.000016609 11 6 -0.000050653 0.000091404 0.000018566 12 6 0.000018032 -0.000003129 0.000000329 13 6 -0.000003968 -0.000004005 0.000005257 14 6 0.000027903 0.000017660 0.000015458 15 6 0.000044012 -0.000047363 -0.000028747 16 6 -0.000017221 -0.000001878 -0.000027088 17 6 -0.000007067 -0.000005945 0.000002847 18 6 -0.000037410 -0.000004391 -0.000024633 19 6 0.000010085 0.000002632 0.000005411 20 6 0.000014808 0.000012079 -0.000010931 21 6 0.000007161 -0.000009859 0.000010833 22 6 -0.000004964 -0.000009922 0.000022088 23 6 -0.000003347 -0.000000941 -0.000001462 24 6 -0.000010086 0.000007264 -0.000015740 25 6 0.000010027 0.000029178 0.000010202 26 6 0.000006427 -0.000006032 0.000008443 27 6 -0.000000707 0.000008806 0.000038491 28 6 -0.000005901 -0.000005946 0.000014618 29 6 -0.000004425 -0.000000409 -0.000001185 30 6 -0.000001546 -0.000001197 0.000003387 31 6 0.000002515 0.000002675 0.000002201 32 1 0.000010917 -0.000003590 0.000021305 33 1 -0.000006666 0.000001401 -0.000004073 34 1 0.000005307 0.000002449 -0.000010533 35 1 -0.000003924 0.000001510 -0.000002857 36 1 -0.000004491 0.000009664 -0.000006400 37 1 -0.000001319 0.000001702 -0.000004368 38 1 0.000015170 0.000016537 -0.000001719 39 1 0.000003574 0.000008198 -0.000006239 40 1 -0.000002543 -0.000003013 -0.000005539 41 1 -0.000002588 0.000004249 -0.000003558 42 1 -0.000006918 -0.000007528 0.000003092 43 1 -0.000011217 0.000017065 -0.000001273 44 1 -0.000004507 0.000001488 0.000000247 45 1 0.000005697 -0.000005615 -0.000004363 46 1 -0.000002449 -0.000002166 -0.000010960 47 1 -0.000001024 -0.000001912 0.000002333 48 1 0.000001841 0.000005108 0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091404 RMS 0.000015997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054345 RMS 0.000012156 Search for a local minimum. Step number 6 out of a maximum of 200 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 2 3 4 5 6 DE= -1.80D-07 DEPred=-4.57D-07 R= 3.94D-01 Trust test= 3.94D-01 RLast= 1.25D-02 DXMaxT set to 1.50D-01 ITU= 0 0 1 -1 0 0 Eigenvalues --- 0.00183 0.00396 0.00452 0.00790 0.00918 Eigenvalues --- 0.01117 0.01133 0.01352 0.01504 0.01691 Eigenvalues --- 0.01734 0.01758 0.01758 0.01801 0.01825 Eigenvalues --- 0.01985 0.02038 0.02044 0.02121 0.02129 Eigenvalues --- 0.02161 0.02170 0.02173 0.02182 0.02200 Eigenvalues --- 0.02213 0.02218 0.02229 0.02236 0.02255 Eigenvalues --- 0.02256 0.02261 0.02272 0.02446 0.02489 Eigenvalues --- 0.02527 0.02671 0.02850 0.03976 0.04870 Eigenvalues --- 0.04974 0.05435 0.05642 0.05709 0.05955 Eigenvalues --- 0.06213 0.07220 0.07356 0.09267 0.12754 Eigenvalues --- 0.15972 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16032 0.16171 0.16856 Eigenvalues --- 0.17737 0.18906 0.19721 0.21993 0.22288 Eigenvalues --- 0.22422 0.22959 0.23255 0.23508 0.23688 Eigenvalues --- 0.23995 0.24024 0.24558 0.24664 0.24984 Eigenvalues --- 0.24999 0.25000 0.25000 0.25007 0.25609 Eigenvalues --- 0.27465 0.28649 0.29041 0.29280 0.29933 Eigenvalues --- 0.30351 0.31154 0.32782 0.33850 0.34256 Eigenvalues --- 0.34340 0.34496 0.34545 0.34827 0.35024 Eigenvalues --- 0.35243 0.35366 0.35382 0.35431 0.35476 Eigenvalues --- 0.35545 0.35661 0.35824 0.35891 0.35911 Eigenvalues --- 0.36714 0.39217 0.41439 0.41715 0.42268 Eigenvalues --- 0.42858 0.43291 0.44341 0.45068 0.45138 Eigenvalues --- 0.46675 0.46689 0.47063 0.47089 0.47273 Eigenvalues --- 0.47607 0.48020 0.48369 0.48954 0.50656 Eigenvalues --- 0.52821 0.53064 0.54299 0.57083 0.57381 Eigenvalues --- 0.60525 0.64697 1.22236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.12258133D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56676 0.48635 0.15291 -0.04106 -0.18824 RFO-DIIS coefs: 0.02329 Iteration 1 RMS(Cart)= 0.00177536 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32500 -0.00002 0.00004 -0.00007 -0.00003 3.32496 R2 3.23737 -0.00003 0.00004 -0.00009 -0.00005 3.23732 R3 2.56925 0.00001 0.00000 0.00001 0.00001 2.56926 R4 2.53326 -0.00000 -0.00001 0.00001 0.00000 2.53326 R5 2.66167 -0.00002 -0.00000 -0.00001 -0.00001 2.66166 R6 1.84062 0.00001 0.00000 0.00000 0.00001 1.84062 R7 2.57057 0.00001 0.00000 0.00000 0.00001 2.57058 R8 2.73470 0.00000 0.00003 -0.00004 -0.00001 2.73469 R9 2.54754 -0.00000 0.00002 -0.00003 -0.00001 2.54753 R10 2.45353 0.00001 -0.00002 0.00003 0.00001 2.45354 R11 2.60105 -0.00002 -0.00001 -0.00001 -0.00002 2.60103 R12 2.51066 0.00000 0.00002 -0.00002 -0.00000 2.51066 R13 2.49826 0.00001 0.00001 -0.00001 0.00000 2.49827 R14 2.55923 -0.00001 0.00001 -0.00001 -0.00000 2.55923 R15 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 R16 2.94678 -0.00004 0.00012 -0.00022 -0.00011 2.94668 R17 2.92119 -0.00002 0.00005 -0.00010 -0.00005 2.92114 R18 2.89044 0.00002 -0.00008 0.00013 0.00005 2.89049 R19 2.88139 -0.00003 0.00001 -0.00006 -0.00005 2.88134 R20 2.83491 -0.00001 0.00000 -0.00002 -0.00001 2.83489 R21 2.07296 0.00001 -0.00000 0.00002 0.00001 2.07297 R22 2.06794 -0.00001 -0.00001 -0.00000 -0.00001 2.06793 R23 2.06226 -0.00001 0.00000 -0.00002 -0.00001 2.06224 R24 2.63477 0.00002 -0.00000 0.00002 0.00001 2.63478 R25 2.63888 0.00001 -0.00000 0.00001 0.00001 2.63889 R26 2.06108 -0.00000 -0.00002 0.00002 0.00000 2.06108 R27 2.06585 0.00000 0.00001 -0.00001 0.00000 2.06585 R28 2.06417 -0.00000 -0.00001 0.00001 0.00000 2.06417 R29 2.61680 -0.00001 -0.00001 -0.00000 -0.00001 2.61679 R30 2.62766 -0.00001 -0.00000 -0.00001 -0.00001 2.62765 R31 2.05032 0.00001 0.00000 0.00000 0.00001 2.05033 R32 2.60145 0.00001 0.00001 -0.00000 0.00001 2.60146 R33 2.76624 -0.00002 -0.00001 -0.00000 -0.00002 2.76622 R34 2.62266 0.00000 0.00001 -0.00001 -0.00000 2.62266 R35 2.04610 0.00000 -0.00001 0.00001 0.00000 2.04610 R36 2.62103 0.00000 0.00001 -0.00001 0.00000 2.62103 R37 2.04792 0.00000 -0.00001 0.00001 0.00000 2.04792 R38 2.04428 0.00000 -0.00000 0.00001 0.00001 2.04429 R39 2.04243 -0.00001 -0.00000 -0.00000 -0.00001 2.04242 R40 2.65154 0.00001 0.00000 0.00001 0.00001 2.65155 R41 2.65169 -0.00002 0.00001 -0.00003 -0.00003 2.65166 R42 2.04249 0.00000 -0.00001 0.00002 0.00001 2.04250 R43 2.61472 -0.00001 -0.00000 -0.00001 -0.00001 2.61471 R44 2.05298 -0.00001 0.00000 -0.00001 -0.00001 2.05297 R45 2.61675 -0.00000 -0.00000 -0.00000 -0.00000 2.61675 R46 2.05006 0.00001 -0.00000 0.00001 0.00001 2.05007 R47 2.65310 0.00000 0.00001 -0.00001 0.00000 2.65310 R48 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R49 2.65114 0.00000 0.00001 -0.00001 -0.00000 2.65114 R50 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R51 2.69287 0.00000 -0.00000 0.00000 0.00000 2.69287 A1 1.55429 -0.00000 -0.00000 -0.00001 -0.00001 1.55428 A2 1.86630 0.00002 -0.00003 0.00009 0.00007 1.86637 A3 2.08927 0.00001 0.00001 -0.00001 -0.00001 2.08927 A4 1.91017 -0.00001 -0.00001 0.00002 0.00000 1.91017 A5 2.27139 -0.00000 -0.00002 0.00002 0.00000 2.27139 A6 1.95454 -0.00004 0.00004 -0.00012 -0.00008 1.95447 A7 1.77777 0.00001 0.00000 0.00001 0.00001 1.77778 A8 1.78312 0.00001 -0.00001 0.00004 0.00003 1.78315 A9 1.86461 -0.00001 0.00002 -0.00013 -0.00011 1.86450 A10 1.89886 -0.00001 -0.00009 0.00003 -0.00006 1.89880 A11 1.93419 0.00001 -0.00009 0.00015 0.00006 1.93425 A12 1.92158 0.00001 0.00028 -0.00031 -0.00003 1.92155 A13 1.91128 -0.00001 -0.00006 0.00011 0.00005 1.91133 A14 1.93217 0.00001 -0.00006 0.00013 0.00007 1.93224 A15 1.93471 -0.00002 -0.00009 0.00003 -0.00005 1.93465 A16 1.95291 0.00005 -0.00002 0.00014 0.00012 1.95303 A17 1.85027 -0.00000 0.00014 -0.00009 0.00004 1.85031 A18 1.92868 -0.00004 0.00002 -0.00017 -0.00015 1.92852 A19 1.91382 0.00002 -0.00012 0.00020 0.00008 1.91390 A20 1.88082 -0.00001 0.00007 -0.00010 -0.00003 1.88080 A21 1.93545 0.00000 0.00000 -0.00003 -0.00003 1.93542 A22 1.90247 0.00000 -0.00000 0.00000 0.00000 1.90247 A23 1.87736 -0.00001 -0.00003 0.00003 0.00000 1.87736 A24 1.89093 -0.00001 0.00000 -0.00002 -0.00002 1.89091 A25 1.95652 0.00001 0.00002 0.00002 0.00003 1.95655 A26 1.90033 0.00000 0.00000 0.00001 0.00001 1.90035 A27 2.14448 0.00005 -0.00002 0.00009 0.00007 2.14456 A28 2.10957 -0.00004 -0.00001 -0.00004 -0.00005 2.10952 A29 2.02913 -0.00001 0.00003 -0.00005 -0.00002 2.02911 A30 1.91859 0.00000 -0.00001 0.00003 0.00002 1.91860 A31 1.93308 -0.00001 0.00001 -0.00004 -0.00003 1.93304 A32 1.92898 0.00000 -0.00000 0.00001 0.00001 1.92899 A33 1.89693 -0.00000 0.00001 -0.00002 -0.00002 1.89691 A34 1.89344 0.00000 -0.00000 0.00001 0.00001 1.89345 A35 1.89195 0.00000 0.00000 0.00002 0.00002 1.89197 A36 1.98684 0.00002 -0.00003 0.00007 0.00005 1.98689 A37 2.11350 -0.00005 0.00012 -0.00026 -0.00013 2.11337 A38 2.18270 0.00003 -0.00010 0.00018 0.00008 2.18278 A39 2.07781 0.00002 -0.00000 0.00003 0.00003 2.07784 A40 2.04449 -0.00002 0.00002 -0.00005 -0.00003 2.04446 A41 2.16083 -0.00000 -0.00002 0.00002 0.00001 2.16083 A42 2.13325 0.00001 -0.00002 0.00004 0.00002 2.13327 A43 2.05032 -0.00000 0.00002 -0.00002 -0.00000 2.05032 A44 2.09959 -0.00001 0.00000 -0.00002 -0.00002 2.09957 A45 1.99964 0.00002 -0.00002 0.00007 0.00005 1.99969 A46 2.07657 -0.00000 -0.00006 0.00008 0.00001 2.07659 A47 2.20697 -0.00002 0.00008 -0.00014 -0.00006 2.20691 A48 2.04721 0.00000 -0.00000 0.00001 0.00001 2.04721 A49 2.11350 0.00000 -0.00002 0.00003 0.00001 2.11351 A50 2.12248 -0.00000 0.00002 -0.00003 -0.00001 2.12246 A51 2.06882 -0.00000 -0.00001 -0.00000 -0.00001 2.06881 A52 2.12383 0.00001 -0.00001 0.00003 0.00002 2.12385 A53 2.09054 -0.00000 0.00002 -0.00003 -0.00001 2.09052 A54 1.93413 -0.00000 0.00001 -0.00003 -0.00002 1.93411 A55 2.13478 0.00000 -0.00001 0.00002 0.00002 2.13479 A56 2.21425 0.00000 -0.00001 0.00001 0.00000 2.21426 A57 1.92943 -0.00001 -0.00000 -0.00001 -0.00002 1.92942 A58 2.10613 0.00000 0.00001 -0.00001 0.00000 2.10614 A59 2.24759 0.00000 -0.00001 0.00002 0.00001 2.24761 A60 2.06976 0.00000 -0.00001 0.00001 0.00000 2.06977 A61 2.08629 -0.00000 -0.00001 0.00000 -0.00000 2.08629 A62 2.12713 0.00000 0.00001 -0.00001 -0.00000 2.12713 A63 2.12551 -0.00000 0.00004 -0.00005 -0.00001 2.12550 A64 2.08713 -0.00000 -0.00004 0.00005 0.00000 2.08713 A65 2.07054 0.00001 0.00001 -0.00000 0.00001 2.07055 A66 2.01929 -0.00001 0.00001 -0.00004 -0.00003 2.01926 A67 2.11420 0.00001 -0.00001 0.00003 0.00002 2.11422 A68 2.14966 0.00001 0.00000 0.00001 0.00001 2.14967 A69 2.11150 -0.00000 -0.00001 0.00001 -0.00000 2.11150 A70 2.09503 0.00001 0.00001 0.00001 0.00002 2.09505 A71 2.07664 -0.00001 -0.00000 -0.00002 -0.00002 2.07662 A72 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A73 2.06796 0.00001 0.00000 0.00002 0.00002 2.06798 A74 2.10667 -0.00001 -0.00000 -0.00002 -0.00002 2.10665 A75 2.09451 -0.00000 0.00001 -0.00001 -0.00001 2.09450 A76 2.10310 0.00000 -0.00002 0.00002 0.00001 2.10310 A77 2.08558 0.00000 0.00001 -0.00001 -0.00000 2.08558 A78 2.09696 -0.00000 -0.00001 0.00001 -0.00000 2.09696 A79 2.10158 0.00000 -0.00001 0.00001 0.00001 2.10158 A80 2.08465 -0.00000 0.00002 -0.00002 -0.00000 2.08465 A81 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A82 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A83 2.10113 -0.00000 -0.00000 -0.00000 -0.00001 2.10113 A84 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14089 A85 3.14164 -0.00000 -0.00001 -0.00002 -0.00003 3.14161 D1 0.00677 0.00002 0.00030 0.00004 0.00034 0.00712 D2 -3.11775 0.00003 0.00031 0.00037 0.00068 -3.11707 D3 -0.00639 -0.00001 -0.00015 -0.00017 -0.00032 -0.00671 D4 -3.14115 -0.00002 -0.00006 -0.00038 -0.00044 -3.14159 D5 -2.84563 0.00000 -0.00001 0.00017 0.00016 -2.84547 D6 -0.77165 0.00000 0.00029 -0.00026 0.00004 -0.77161 D7 1.35658 0.00001 0.00010 0.00003 0.00013 1.35670 D8 3.00748 0.00001 0.00004 0.00010 0.00015 3.00763 D9 0.01748 0.00001 0.00019 -0.00004 0.00016 0.01764 D10 -1.03194 0.00001 0.00015 0.00009 0.00024 -1.03170 D11 1.04833 0.00000 0.00015 0.00005 0.00020 1.04853 D12 3.10617 0.00000 0.00014 0.00007 0.00021 3.10638 D13 1.92228 0.00001 -0.00004 0.00026 0.00023 1.92251 D14 -2.28063 0.00000 -0.00003 0.00022 0.00019 -2.28044 D15 -0.22279 0.00000 -0.00004 0.00024 0.00020 -0.22259 D16 -0.02462 -0.00001 -0.00017 0.00006 -0.00011 -0.02473 D17 3.12387 -0.00000 -0.00003 -0.00009 -0.00011 3.12375 D18 -2.99378 -0.00001 -0.00000 -0.00009 -0.00010 -2.99387 D19 0.15471 -0.00001 0.00014 -0.00024 -0.00010 0.15460 D20 -0.00509 -0.00002 -0.00036 0.00010 -0.00026 -0.00535 D21 3.11864 -0.00003 -0.00037 -0.00025 -0.00062 3.11803 D22 -0.00001 0.00001 0.00024 -0.00024 0.00000 -0.00001 D23 -3.13853 0.00001 0.00023 -0.00000 0.00022 -3.13831 D24 -0.00553 -0.00001 -0.00017 0.00000 -0.00016 -0.00569 D25 3.12696 0.00000 -0.00008 0.00016 0.00008 3.12705 D26 0.01952 0.00000 0.00006 -0.00005 0.00001 0.01953 D27 -3.12935 -0.00000 -0.00009 0.00010 0.00001 -3.12934 D28 -0.00851 0.00001 0.00007 0.00003 0.00010 -0.00840 D29 -3.14079 -0.00001 -0.00002 -0.00013 -0.00015 -3.14094 D30 -0.90766 -0.00000 -0.00145 -0.00011 -0.00156 -0.90922 D31 1.25394 -0.00003 -0.00150 -0.00021 -0.00171 1.25223 D32 -2.98338 -0.00001 -0.00135 -0.00030 -0.00165 -2.98503 D33 -2.96682 0.00002 -0.00151 0.00010 -0.00141 -2.96823 D34 -0.80521 -0.00001 -0.00156 -0.00000 -0.00156 -0.80678 D35 1.24065 0.00001 -0.00140 -0.00010 -0.00150 1.23915 D36 1.18809 -0.00000 -0.00158 0.00006 -0.00152 1.18657 D37 -2.93349 -0.00003 -0.00163 -0.00004 -0.00167 -2.93516 D38 -0.88763 -0.00001 -0.00148 -0.00013 -0.00161 -0.88924 D39 1.28428 0.00002 0.00045 0.00019 0.00064 1.28492 D40 -0.80292 0.00002 0.00045 0.00022 0.00067 -0.80225 D41 -2.90030 0.00001 0.00043 0.00022 0.00065 -2.89966 D42 -2.96101 0.00000 0.00058 -0.00012 0.00046 -2.96055 D43 1.23498 -0.00000 0.00058 -0.00009 0.00049 1.23547 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-1.03607 0.00001 0.00004 0.00008 0.00012 -1.03596 D63 1.80484 0.00001 0.00018 -0.00042 -0.00024 1.80460 D64 -1.31768 0.00002 0.00020 -0.00006 0.00014 -1.31754 D65 -2.31336 -0.00001 0.00007 -0.00041 -0.00033 -2.31369 D66 0.84731 0.00000 0.00009 -0.00004 0.00005 0.84735 D67 -0.22257 -0.00001 -0.00001 -0.00033 -0.00034 -0.22291 D68 2.93809 -0.00000 -0.00000 0.00004 0.00004 2.93813 D69 0.00377 -0.00001 -0.00010 0.00007 -0.00002 0.00374 D70 3.13363 -0.00000 0.00001 -0.00006 -0.00005 3.13358 D71 -3.13509 -0.00001 -0.00015 0.00015 -0.00000 -3.13510 D72 -0.00523 -0.00000 -0.00004 0.00001 -0.00003 -0.00526 D73 -3.13712 0.00000 0.00002 0.00004 0.00006 -3.13706 D74 0.01211 -0.00000 0.00000 0.00001 0.00001 0.01212 D75 0.00180 0.00000 0.00007 -0.00003 0.00004 0.00185 D76 -3.13215 0.00000 0.00005 -0.00006 -0.00001 -3.13216 D77 3.13476 0.00000 0.00009 -0.00011 -0.00002 3.13474 D78 -0.00406 0.00000 0.00009 -0.00012 -0.00003 -0.00408 D79 0.00469 0.00000 -0.00002 0.00002 0.00001 0.00470 D80 -3.13412 -0.00000 -0.00001 0.00001 -0.00000 -3.13412 D81 0.00188 -0.00000 -0.00004 0.00001 -0.00003 0.00185 D82 -3.14110 -0.00000 -0.00005 0.00003 -0.00002 -3.14112 D83 3.13563 0.00000 -0.00002 0.00005 0.00002 3.13565 D84 -0.00736 0.00000 -0.00003 0.00007 0.00004 -0.00732 D85 0.00512 0.00001 -0.00001 0.00027 0.00026 0.00538 D86 3.13918 0.00001 -0.00011 0.00050 0.00039 3.13957 D87 -3.13981 -0.00000 0.00000 0.00001 0.00002 -3.13979 D88 -0.00576 0.00001 -0.00009 0.00024 0.00015 -0.00560 D89 -3.08066 0.00000 -0.00042 0.00058 0.00017 -3.08049 D90 0.06266 0.00000 -0.00031 0.00044 0.00013 0.06279 D91 0.06441 0.00001 -0.00043 0.00085 0.00042 0.06482 D92 -3.07546 0.00001 -0.00032 0.00070 0.00038 -3.07508 D93 3.14059 0.00000 0.00002 0.00000 0.00002 3.14061 D94 -0.00062 0.00000 0.00005 -0.00004 0.00001 -0.00061 D95 -0.00380 0.00000 0.00001 0.00002 0.00003 -0.00377 D96 3.13817 0.00000 0.00005 -0.00003 0.00001 3.13819 D97 3.13946 0.00000 0.00001 -0.00002 -0.00001 3.13945 D98 -0.00251 -0.00000 -0.00002 0.00003 0.00000 -0.00251 D99 -0.00076 -0.00000 0.00002 -0.00004 -0.00002 -0.00078 D100 3.14045 -0.00000 -0.00001 0.00000 -0.00001 3.14044 D101 -3.13873 0.00000 0.00006 -0.00007 -0.00001 -3.13874 D102 0.00855 0.00000 0.00000 0.00002 0.00002 0.00857 D103 0.00116 0.00000 -0.00005 0.00007 0.00002 0.00118 D104 -3.13475 0.00000 -0.00011 0.00016 0.00005 -3.13469 D105 3.13916 -0.00000 -0.00007 0.00009 0.00002 3.13918 D106 0.00039 -0.00000 -0.00000 -0.00005 -0.00005 0.00034 D107 -0.00076 -0.00000 0.00004 -0.00005 -0.00001 -0.00078 D108 -3.13953 -0.00000 0.00010 -0.00019 -0.00009 -3.13962 D109 -0.00082 -0.00000 0.00002 -0.00003 -0.00001 -0.00083 D110 -3.14003 -0.00000 -0.00001 -0.00000 -0.00001 -3.14004 D111 3.13514 -0.00000 0.00008 -0.00012 -0.00004 3.13510 D112 -0.00407 -0.00000 0.00005 -0.00009 -0.00004 -0.00411 D113 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D114 -3.14070 0.00000 0.00000 -0.00001 -0.00000 -3.14071 D115 3.13875 0.00000 -0.00006 0.00013 0.00007 3.13882 D116 -0.00199 0.00000 -0.00006 0.00013 0.00007 -0.00192 D117 0.00008 -0.00000 0.00002 -0.00004 -0.00002 0.00006 D118 -3.14072 -0.00000 -0.00000 -0.00001 -0.00002 -3.14074 D119 3.13931 -0.00000 0.00005 -0.00006 -0.00002 3.13930 D120 -0.00149 -0.00000 0.00002 -0.00004 -0.00002 -0.00151 D121 0.00031 0.00000 -0.00003 0.00005 0.00002 0.00033 D122 3.14111 0.00000 -0.00001 0.00003 0.00003 3.14114 D123 3.14106 0.00000 -0.00003 0.00005 0.00002 3.14108 D124 -0.00132 0.00000 -0.00001 0.00003 0.00002 -0.00130 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.007996 0.000006 NO RMS Displacement 0.001775 0.000004 NO Predicted change in Energy=-2.010807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730880 -1.536267 2.593789 2 9 0 -3.553336 -0.960050 1.753934 3 9 0 -6.968637 -0.967372 -1.456463 4 8 0 -0.806924 0.324814 -1.242287 5 7 0 -2.178923 1.995115 0.818064 6 7 0 1.579097 -1.053812 0.211347 7 7 0 -1.961569 2.760773 -0.285077 8 7 0 -3.824434 3.452549 0.815226 9 7 0 8.724249 0.737552 -1.710341 10 6 0 -1.513699 -0.180009 -0.133475 11 6 0 -0.856602 -1.544572 0.237533 12 6 0 -1.372734 0.814324 1.041655 13 6 0 -2.986687 -0.400272 -0.481923 14 6 0 -0.766460 -2.453232 -0.983549 15 6 0 0.496926 -1.363365 0.858510 16 6 0 -3.939339 -0.779560 0.462839 17 6 0 -3.448121 -0.223437 -1.788005 18 6 0 2.662768 -0.926991 1.050433 19 6 0 -5.278708 -0.975270 0.170750 20 6 0 -4.781497 -0.410766 -2.135112 21 6 0 -3.298200 2.414145 1.441760 22 6 0 2.386094 -1.149560 2.380481 23 6 0 -5.677872 -0.783745 -1.144588 24 6 0 3.964294 -0.575945 0.479845 25 6 0 -2.976793 3.615892 -0.228284 26 6 0 5.121762 -0.502128 1.269541 27 6 0 4.067942 -0.302025 -0.892450 28 6 0 6.343135 -0.165394 0.713359 29 6 0 5.285882 0.035366 -1.458356 30 6 0 6.437628 0.107541 -0.660569 31 6 0 7.693699 0.453714 -1.237717 32 1 0 -1.511490 -2.001232 0.989812 33 1 0 -0.321861 1.109684 1.118645 34 1 0 -1.686785 0.375935 1.990394 35 1 0 -0.103237 -2.010926 -1.727914 36 1 0 -1.752362 -2.596139 -1.433730 37 1 0 -0.369820 -3.431893 -0.704181 38 1 0 -1.020708 1.272851 -1.307329 39 1 0 -2.721526 0.063068 -2.541114 40 1 0 -5.982767 -1.263432 0.941210 41 1 0 -5.130054 -0.271514 -3.151751 42 1 0 -3.674159 1.937584 2.337203 43 1 0 3.057265 -1.113001 3.226842 44 1 0 -3.096873 4.391029 -0.971904 45 1 0 5.068832 -0.715973 2.333356 46 1 0 3.171206 -0.357979 -1.500426 47 1 0 7.233637 -0.112008 1.331143 48 1 0 5.358478 0.246751 -2.520351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.403622 0.000000 3 F 8.718415 4.687322 0.000000 4 O 4.532543 4.262745 6.299391 0.000000 5 N 4.908239 3.390850 6.073809 2.986190 0.000000 6 N 2.574541 5.360059 8.709352 3.115567 4.877169 7 N 5.831098 4.531645 6.351530 2.860656 1.360292 8 N 6.985876 4.519480 5.880671 4.808477 2.198142 9 N 9.358939 12.869427 15.787271 9.551581 11.262924 10 C 3.783588 2.886329 5.668032 1.408490 2.465586 11 C 2.841146 3.148573 6.368655 2.384731 3.822949 12 C 3.515621 2.900133 6.381940 2.403363 1.447135 13 C 4.956894 2.373500 4.138509 2.419767 2.842592 14 C 3.984997 4.182115 6.395188 2.790363 5.002865 15 C 1.759496 4.167621 7.826273 2.993881 4.294321 16 C 5.188882 1.359596 3.591050 3.733513 3.305158 17 C 6.195780 3.619254 3.613501 2.752147 3.650265 18 C 2.546636 6.255874 9.952393 4.343080 5.659918 19 C 6.503921 2.341711 2.346006 4.866594 4.341758 20 C 7.349528 4.115188 2.356683 4.139498 4.613339 21 C 5.759029 3.398196 5.771175 4.216144 1.348096 22 C 1.713118 5.975391 10.112681 5.049118 5.759297 23 C 7.457470 3.598079 1.340544 4.996457 4.880237 24 C 3.980696 7.634501 11.109973 5.151857 6.668123 25 C 6.946630 5.020043 6.200770 4.070347 2.087668 26 C 4.701374 8.700669 12.402632 6.491720 7.729169 27 C 4.981285 8.094457 11.070993 4.927437 6.872120 28 C 6.075583 9.982705 13.511276 7.428876 8.792282 29 C 6.295868 9.457348 12.295476 6.103503 8.046492 30 C 6.771996 10.333873 13.472818 7.271117 8.943951 31 C 8.192759 11.723672 14.732665 8.501601 10.201511 32 H 2.795918 2.416005 6.069068 3.299874 4.055336 33 H 3.207081 3.889708 7.424620 2.534819 2.079187 34 H 3.140972 2.307549 6.448509 3.350671 2.058714 35 H 4.426982 5.013062 6.949562 2.487306 5.180622 36 H 4.848787 4.010175 5.464699 3.076113 5.131486 37 H 3.959993 4.720922 7.084079 3.820140 5.919671 38 H 5.116437 4.557563 6.357570 0.974016 2.525950 39 H 6.390947 4.492896 4.502913 2.328339 3.912966 40 H 6.919430 2.579670 2.609297 5.837768 5.010241 41 H 8.304299 5.198641 2.595883 4.763519 5.441159 42 H 5.615857 2.958223 5.803813 4.861565 2.132328 43 H 2.447852 6.774430 11.066764 6.080492 6.548302 44 H 7.905611 6.022673 6.628560 4.674513 3.128421 45 H 4.422503 8.645061 12.622464 6.956506 7.885181 46 H 4.909801 7.494852 10.158234 4.044547 6.287792 47 H 6.775591 10.828513 14.498516 8.453637 9.659167 48 H 7.123780 9.957224 12.432366 6.296961 8.426993 6 7 8 9 10 6 N 0.000000 7 N 5.228174 0.000000 8 N 7.061877 2.271450 0.000000 9 N 7.612823 10.968661 13.085074 0.000000 10 C 3.232309 2.978551 4.408515 10.399232 0.000000 11 C 2.484785 4.475497 5.840632 10.039672 1.559313 12 C 3.590634 2.428087 3.608647 10.465584 1.545801 13 C 4.664131 3.328937 4.150741 11.830033 1.529583 14 C 2.981240 5.394627 6.889489 10.039068 2.539397 15 C 1.298359 4.935636 6.470631 8.871398 2.535149 16 C 5.530967 4.123700 4.248309 12.937960 2.568809 17 C 5.473559 3.657067 4.520099 12.210493 2.545848 18 C 1.376405 6.063636 7.830676 6.865430 4.404827 19 C 6.858374 5.016891 4.704874 14.232184 3.860088 20 C 6.810032 4.629609 4.954358 13.561130 3.839049 21 C 6.109719 2.211040 1.322025 12.541371 3.520716 22 C 2.316367 6.426358 7.886703 7.776132 4.740083 23 C 7.387496 5.207041 5.022181 14.493292 4.327491 24 C 2.447369 6.843585 8.775280 5.401793 5.526422 25 C 6.538772 1.328583 1.354286 12.140664 4.069213 26 C 3.738262 7.952165 9.791848 4.836778 6.789813 27 C 2.824518 6.790040 8.905200 4.840544 5.634328 28 C 4.872100 8.861570 10.792559 3.515586 7.902353 29 C 4.208857 7.831346 9.992206 3.518370 6.930801 30 C 5.070928 8.816300 10.893896 2.593756 7.973965 31 C 6.462258 9.972675 12.077871 1.168748 9.295006 32 H 3.324956 4.950212 5.926544 10.934446 2.139773 33 H 3.019527 2.717567 4.224819 9.485449 2.156755 34 H 3.984365 3.307677 3.926337 11.055127 2.202238 35 H 2.739899 5.320178 7.082686 9.245483 2.807829 36 H 4.022893 5.482670 6.777752 10.997699 2.754144 37 H 3.208074 6.407685 7.851019 10.054787 3.494126 38 H 3.805092 2.035714 4.137294 9.767966 1.931780 39 H 5.226741 3.597895 4.895918 11.495690 2.704562 40 H 7.599896 5.819625 5.187943 15.077499 4.722427 41 H 7.545537 5.239454 5.595552 13.965587 4.711304 42 H 6.408152 3.238357 2.152699 13.097451 3.905897 43 H 3.358823 7.247648 8.603367 7.740480 5.749428 44 H 7.273999 2.101994 2.145675 12.394842 4.909561 45 H 4.098208 8.268646 9.938384 5.641480 7.049981 46 H 2.439090 6.127729 8.295863 5.663969 4.883499 47 H 5.840784 9.768155 11.629840 3.492034 8.869364 48 H 4.841215 8.056044 10.282465 3.496487 7.287395 11 12 13 14 15 11 C 0.000000 12 C 2.545073 0.000000 13 C 2.522758 2.530095 0.000000 14 C 1.524739 3.891779 3.065238 0.000000 15 C 1.500161 2.876022 3.854850 2.485384 0.000000 16 C 3.184223 3.076191 1.394267 3.867865 4.491974 17 C 3.544599 3.659392 1.396439 3.579168 4.885373 18 C 3.664447 4.395172 5.877235 4.269203 2.217686 19 C 4.459102 4.383805 2.451522 4.886426 5.829372 20 C 4.724380 4.817920 2.440181 4.649547 6.142554 21 C 4.804478 2.535139 3.423236 5.998599 5.386348 22 C 3.906832 4.447256 6.133642 4.791122 2.435378 23 C 5.072846 5.086030 2.797973 5.189903 6.517399 24 C 4.923209 5.543677 7.019402 5.295825 3.575760 25 C 5.598445 3.469082 4.024177 6.503097 6.167726 26 C 6.155693 6.630494 8.296080 6.599574 4.722264 27 C 5.203068 5.881153 7.067247 5.292205 4.116365 28 C 7.346070 7.784745 9.409009 7.658984 5.969452 29 C 6.565238 7.154999 8.341379 6.561205 5.500765 30 C 7.532719 8.024891 9.439678 7.652500 6.305800 31 C 8.903772 9.355522 10.741097 8.949258 7.712942 32 H 1.096968 2.819450 2.627791 2.157204 2.111361 33 H 2.847347 1.094304 3.455877 4.160680 2.618025 34 H 2.729482 1.091293 2.899069 4.206605 3.012461 35 H 2.155929 4.155019 3.530012 1.090678 2.732969 36 H 2.168248 4.231183 2.692829 1.093201 3.439969 37 H 2.164662 4.699377 4.010999 1.092313 2.733506 38 H 3.217360 2.419069 2.710297 3.748756 3.734127 39 H 3.712591 3.901263 2.127266 3.546838 4.893933 40 H 5.181869 5.057624 3.427367 5.685963 6.480991 41 H 5.600922 5.734209 3.426161 5.338722 6.995516 42 H 4.946984 2.869967 3.726347 6.225863 5.520937 43 H 4.943741 5.302313 7.126871 5.843328 3.496715 44 H 6.458553 4.451953 4.817550 7.230136 7.027009 45 H 6.339544 6.745672 8.539137 6.933294 4.847331 46 H 4.544418 5.337027 6.241697 4.490263 3.705017 47 H 8.288557 8.660919 10.383898 8.651051 6.868228 48 H 7.031499 7.636704 8.614848 6.867789 6.135459 16 17 18 19 20 16 C 0.000000 17 C 2.369993 0.000000 18 C 6.629843 6.774562 0.000000 19 C 1.384748 2.784424 7.990195 0.000000 20 C 2.755828 1.390491 8.113647 2.425465 0.000000 21 C 3.401337 4.172613 6.844667 4.126258 4.793152 22 C 6.620071 7.229941 1.376631 7.978876 8.503573 23 C 2.367771 2.387408 8.625828 1.387851 1.386989 24 C 7.906274 7.759595 1.463822 9.256786 9.129850 25 C 4.552377 4.170770 7.353744 5.151388 4.806965 26 C 9.101169 9.103249 2.505028 10.469048 10.472561 27 C 8.135195 7.569637 2.477880 9.430987 8.936924 28 C 10.303845 10.105884 3.773426 11.662656 11.486141 29 C 9.458319 8.744053 3.755114 10.737129 10.099958 30 C 10.475230 9.955335 4.271692 11.795596 11.327475 31 C 11.821185 11.175934 5.696687 13.126656 12.537271 32 H 2.768508 3.824574 4.310696 3.989410 4.794547 33 H 4.133458 4.472061 3.613960 5.460391 5.725998 34 H 2.956788 4.211633 4.636783 4.247207 5.216890 35 H 4.585994 3.793018 4.067544 5.609190 4.961093 36 H 3.417573 2.937827 5.333900 4.199606 3.800454 37 H 4.597637 4.576549 4.306948 5.558568 5.535130 38 H 3.983000 2.891757 4.895543 5.036797 4.202775 39 H 3.349152 1.084988 6.547522 3.869306 2.152402 40 H 2.153734 3.867122 8.652768 1.082749 3.410843 41 H 3.839424 2.165875 8.877842 3.399468 1.083715 42 H 3.311560 4.662450 7.072356 3.968981 5.171319 43 H 7.530163 8.261965 2.219681 8.879590 9.523123 44 H 5.431687 4.699222 8.095964 5.904508 5.219985 45 H 9.200545 9.474529 2.734879 10.574294 10.820783 46 H 7.388639 6.626937 2.662548 8.635677 7.978164 47 H 11.226529 11.128408 4.651434 12.595654 12.508702 48 H 9.818458 8.849497 4.625475 11.040157 10.168570 21 22 23 24 25 21 C 0.000000 22 C 6.774392 0.000000 23 C 4.751688 8.808375 0.000000 24 C 7.912632 2.536172 9.780252 0.000000 25 C 2.082437 7.633855 5.243305 8.139511 0.000000 26 C 8.912354 3.022786 11.069752 1.403139 9.208048 27 C 8.190615 3.776110 9.760970 1.403200 8.088231 28 C 10.006994 4.405230 12.179447 2.425276 10.101775 29 C 9.367803 4.954745 10.998786 2.424236 9.088732 30 C 10.223823 5.219504 12.157879 2.808038 10.056178 31 C 11.482366 6.620613 13.429031 4.233046 11.174870 32 H 4.784574 4.224981 4.837011 5.681172 5.931522 33 H 3.265673 3.745588 6.115076 4.649789 3.891524 34 H 2.655553 4.366651 5.205935 5.926426 4.133277 35 H 6.311567 4.880331 5.737839 4.845429 6.493635 36 H 5.980051 5.810991 4.333359 6.357917 6.445282 37 H 6.881616 4.724325 5.948282 5.323806 7.529546 38 H 3.747935 5.574434 5.093647 5.609126 3.237352 39 H 4.660837 7.195856 3.377478 7.364423 4.246987 40 H 4.580613 8.492484 2.161855 9.981459 5.849050 41 H 5.627504 9.373849 2.142705 9.797364 5.319315 42 H 1.081792 6.801396 4.852151 8.253095 3.144003 43 H 7.484598 1.080803 9.773456 2.942299 8.408935 44 H 3.126400 8.485253 5.785297 8.754341 1.080845 45 H 8.977740 2.717960 11.295678 2.162201 9.489950 46 H 7.628522 4.037876 8.866458 2.144288 7.430201 47 H 10.831125 5.067178 13.163872 3.410065 10.980980 48 H 9.763913 5.899399 11.169407 3.409069 9.278007 26 27 28 29 30 26 C 0.000000 27 C 2.413458 0.000000 28 C 1.383647 2.788152 0.000000 29 C 2.785185 1.384724 2.423723 0.000000 30 C 2.414234 2.415973 1.403960 1.402922 0.000000 31 C 3.716831 3.719739 2.452349 2.453829 1.425008 32 H 6.806290 6.128644 8.071050 7.506365 8.388037 33 H 5.679237 5.030685 6.797959 6.264333 7.061203 34 H 6.902675 6.472040 8.148832 7.786395 8.550189 35 H 6.209816 4.584439 7.135931 5.770838 6.957733 36 H 7.677638 6.279481 8.720985 7.514140 8.659307 37 H 6.529669 5.433715 7.598895 6.676649 7.672735 38 H 6.893529 5.342914 7.770323 6.428629 7.576479 39 H 8.738289 6.996304 9.633892 8.080329 9.350323 40 H 11.135436 10.261743 12.376811 11.594276 12.598074 41 H 11.166948 9.471458 12.107205 10.557154 11.838959 42 H 9.190229 8.682548 10.363665 9.914991 10.704389 43 H 2.909698 4.318300 4.244112 5.313808 5.294199 44 H 9.824103 8.565375 10.616724 9.459335 10.457146 45 H 1.086386 3.402786 2.133395 3.871524 3.393430 46 H 3.390893 1.084851 3.872863 2.151359 3.404641 47 H 2.148489 3.873254 1.085127 3.405403 2.156096 48 H 3.870417 2.148650 3.405333 1.085259 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783871 0.000000 33 H 8.380449 3.333109 0.000000 34 H 9.920697 2.585114 1.778020 0.000000 35 H 8.191883 3.060932 4.229528 4.693671 0.000000 36 H 9.928146 2.507088 4.721660 4.534551 1.774438 37 H 8.966769 2.493955 4.893968 4.847132 1.771509 38 H 8.753098 4.029558 2.529893 3.481824 3.435380 39 H 10.503731 4.265320 4.499737 4.658663 3.437759 40 H 13.955000 4.532000 6.140767 4.716330 6.500142 41 H 12.986074 5.765282 6.577440 6.222295 5.506520 42 H 12.008752 4.691148 3.661722 2.551212 6.698313 43 H 6.624455 5.163989 4.561065 5.123645 5.945137 44 H 11.489540 6.871882 4.778944 5.185030 7.107632 45 H 4.583738 6.837956 5.819632 6.851879 6.702322 46 H 4.602261 5.552405 4.605983 6.026983 3.675045 47 H 2.670345 8.953374 7.656581 8.958048 8.172725 48 H 2.672310 8.035616 6.800969 8.366554 5.962834 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939590 4.787699 0.000000 39 H 3.039236 4.595606 2.424578 0.000000 40 H 5.031181 6.238165 6.009216 4.951956 0.000000 41 H 4.445704 6.215982 4.761688 2.507156 4.296900 42 H 6.202248 6.999996 4.556894 5.312183 4.186283 43 H 6.859529 5.707462 6.548348 8.249053 9.325713 44 H 7.130323 8.288944 3.761117 4.618934 6.630333 45 H 8.015900 6.795719 7.368346 9.222638 11.152382 46 H 5.408819 4.756240 4.502115 5.998717 9.517176 47 H 9.724382 8.542643 8.775739 10.683178 13.272194 48 H 7.734779 7.045871 6.574064 8.082118 11.953530 41 42 43 44 45 41 H 0.000000 42 H 6.093304 0.000000 43 H 10.412817 7.443762 0.000000 44 H 5.533973 4.159668 9.262679 0.000000 45 H 11.588841 9.136809 2.236594 10.182581 0.000000 46 H 8.464353 8.176553 4.788538 7.881702 4.292671 47 H 13.152287 11.144191 4.694437 11.502208 2.460809 48 H 10.520293 10.394386 6.338354 9.542834 4.956733 46 47 48 46 H 0.000000 47 H 4.957986 0.000000 48 H 2.487992 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911283 0.0614840 0.0598784 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1469341394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1424333992 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= 0.000081 -0.000011 -0.000292 Rot= 1.000000 -0.000025 0.000008 -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. SCF Done: E(RM06L) = -1795.27657676 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000004213 0.000005887 -0.000015449 2 9 0.000001807 -0.000002963 0.000004632 3 9 0.000001447 0.000003562 -0.000004833 4 8 -0.000003262 0.000001099 0.000009487 5 7 -0.000011757 -0.000005411 -0.000000110 6 7 0.000025126 -0.000009396 -0.000004044 7 7 0.000001070 -0.000003164 0.000005780 8 7 0.000004205 0.000001238 0.000002851 9 7 0.000000124 0.000002113 0.000005722 10 6 0.000008989 -0.000021255 -0.000005178 11 6 -0.000034578 0.000042280 0.000006467 12 6 0.000001906 -0.000005407 -0.000004972 13 6 -0.000003089 0.000000567 0.000010580 14 6 0.000009993 -0.000000100 0.000003107 15 6 0.000017698 -0.000014514 -0.000019051 16 6 -0.000000850 0.000001235 -0.000014371 17 6 -0.000002023 0.000000859 -0.000000779 18 6 -0.000025281 0.000009687 -0.000015968 19 6 0.000004101 0.000000471 -0.000000250 20 6 0.000011107 0.000009457 -0.000008648 21 6 0.000008508 0.000001268 0.000010484 22 6 0.000003865 -0.000024214 0.000018537 23 6 -0.000003312 -0.000000055 -0.000001082 24 6 -0.000004339 0.000000431 -0.000007680 25 6 -0.000002233 0.000004133 0.000003180 26 6 0.000005354 -0.000005037 0.000005500 27 6 -0.000001898 0.000005822 0.000023284 28 6 -0.000004338 -0.000002787 0.000011053 29 6 -0.000000563 0.000001369 -0.000001294 30 6 -0.000000517 -0.000000338 0.000000772 31 6 0.000000772 0.000003248 0.000003148 32 1 0.000001885 -0.000007401 0.000008055 33 1 -0.000001127 -0.000002328 0.000002546 34 1 -0.000003608 -0.000003848 0.000000097 35 1 0.000000680 0.000003716 -0.000003789 36 1 0.000001557 0.000001632 -0.000008345 37 1 0.000001410 0.000002402 -0.000009196 38 1 0.000000870 0.000001800 -0.000000776 39 1 0.000002845 0.000005498 -0.000003759 40 1 -0.000000366 -0.000002047 -0.000005534 41 1 0.000000216 0.000004817 -0.000002293 42 1 -0.000004832 -0.000006363 0.000000701 43 1 -0.000004613 0.000004869 -0.000002819 44 1 -0.000001001 0.000001192 0.000005419 45 1 0.000002772 -0.000007052 -0.000001764 46 1 -0.000001239 0.000000829 -0.000005188 47 1 -0.000000765 -0.000002567 0.000002854 48 1 0.000001498 0.000004764 0.000002917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042280 RMS 0.000008580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030348 RMS 0.000004823 Search for a local minimum. Step number 7 out of a maximum of 200 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 2 3 4 5 6 7 DE= -2.17D-07 DEPred=-2.01D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.42D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 -1 0 0 Eigenvalues --- 0.00220 0.00400 0.00453 0.00778 0.00925 Eigenvalues --- 0.01028 0.01133 0.01358 0.01509 0.01688 Eigenvalues --- 0.01737 0.01758 0.01758 0.01802 0.01883 Eigenvalues --- 0.02028 0.02044 0.02051 0.02121 0.02129 Eigenvalues --- 0.02157 0.02167 0.02172 0.02173 0.02190 Eigenvalues --- 0.02207 0.02214 0.02230 0.02236 0.02256 Eigenvalues --- 0.02260 0.02272 0.02369 0.02449 0.02492 Eigenvalues --- 0.02509 0.02666 0.02851 0.04044 0.04852 Eigenvalues --- 0.05013 0.05435 0.05642 0.05720 0.05928 Eigenvalues --- 0.06222 0.07257 0.07381 0.09271 0.12746 Eigenvalues --- 0.15805 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16014 0.16038 0.16179 0.16470 Eigenvalues --- 0.17701 0.19117 0.19564 0.22003 0.22412 Eigenvalues --- 0.22431 0.22956 0.23253 0.23503 0.23511 Eigenvalues --- 0.23965 0.24002 0.24148 0.24711 0.24996 Eigenvalues --- 0.25000 0.25000 0.25004 0.25256 0.25422 Eigenvalues --- 0.27621 0.28434 0.29055 0.29359 0.29985 Eigenvalues --- 0.30425 0.31542 0.32762 0.33647 0.34232 Eigenvalues --- 0.34342 0.34496 0.34551 0.34817 0.35117 Eigenvalues --- 0.35236 0.35366 0.35382 0.35428 0.35446 Eigenvalues --- 0.35547 0.35665 0.35831 0.35893 0.35904 Eigenvalues --- 0.36625 0.39194 0.41429 0.41715 0.42246 Eigenvalues --- 0.42878 0.43516 0.44312 0.45042 0.45127 Eigenvalues --- 0.46662 0.46734 0.47072 0.47089 0.47317 Eigenvalues --- 0.47594 0.48016 0.48362 0.48923 0.50658 Eigenvalues --- 0.52826 0.53041 0.54305 0.57085 0.57377 Eigenvalues --- 0.60534 0.64683 1.22236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.62281764D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75474 -0.47180 -0.24193 -0.07727 0.00304 RFO-DIIS coefs: 0.03690 -0.00368 Iteration 1 RMS(Cart)= 0.00086041 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32496 -0.00001 -0.00005 -0.00001 -0.00006 3.32491 R2 3.23732 -0.00001 -0.00005 0.00000 -0.00005 3.23728 R3 2.56926 0.00001 0.00000 0.00001 0.00002 2.56928 R4 2.53326 -0.00000 0.00000 -0.00000 -0.00000 2.53326 R5 2.66166 -0.00001 -0.00001 -0.00002 -0.00003 2.66163 R6 1.84062 -0.00000 0.00000 -0.00000 0.00000 1.84062 R7 2.57058 -0.00000 0.00000 -0.00000 -0.00000 2.57058 R8 2.73469 0.00000 -0.00003 0.00003 0.00000 2.73469 R9 2.54753 -0.00000 -0.00002 0.00001 -0.00001 2.54752 R10 2.45354 0.00001 0.00003 -0.00001 0.00002 2.45356 R11 2.60103 -0.00001 0.00000 -0.00003 -0.00002 2.60101 R12 2.51066 0.00000 -0.00001 0.00001 0.00000 2.51066 R13 2.49827 0.00000 -0.00001 0.00001 0.00000 2.49827 R14 2.55923 -0.00000 -0.00001 -0.00000 -0.00001 2.55922 R15 2.20861 -0.00000 -0.00000 0.00000 -0.00000 2.20861 R16 2.94668 -0.00003 -0.00009 -0.00001 -0.00010 2.94657 R17 2.92114 -0.00001 -0.00006 0.00002 -0.00005 2.92109 R18 2.89049 -0.00001 0.00008 -0.00012 -0.00004 2.89046 R19 2.88134 0.00000 -0.00004 0.00004 -0.00000 2.88134 R20 2.83489 -0.00000 0.00000 0.00001 0.00001 2.83490 R21 2.07297 0.00001 0.00001 0.00003 0.00004 2.07300 R22 2.06793 -0.00000 -0.00000 -0.00000 -0.00000 2.06793 R23 2.06224 0.00000 -0.00001 0.00001 -0.00000 2.06224 R24 2.63478 -0.00001 0.00001 -0.00003 -0.00002 2.63476 R25 2.63889 0.00000 0.00001 -0.00000 0.00000 2.63889 R26 2.06108 0.00000 0.00001 -0.00001 0.00001 2.06109 R27 2.06585 0.00000 0.00000 0.00000 0.00001 2.06586 R28 2.06417 -0.00000 0.00001 -0.00001 -0.00000 2.06417 R29 2.61679 -0.00000 0.00000 -0.00001 -0.00001 2.61679 R30 2.62765 -0.00001 -0.00000 -0.00002 -0.00002 2.62763 R31 2.05033 0.00000 0.00000 0.00001 0.00001 2.05034 R32 2.60146 0.00001 -0.00001 0.00002 0.00002 2.60147 R33 2.76622 -0.00001 0.00001 -0.00002 -0.00002 2.76620 R34 2.62266 0.00000 -0.00001 0.00001 0.00001 2.62266 R35 2.04610 -0.00000 0.00001 -0.00001 -0.00000 2.04610 R36 2.62103 0.00001 -0.00001 0.00002 0.00001 2.62104 R37 2.04792 0.00000 0.00001 -0.00001 0.00000 2.04793 R38 2.04429 0.00000 0.00001 -0.00000 0.00000 2.04429 R39 2.04242 -0.00000 0.00000 -0.00001 -0.00001 2.04241 R40 2.65155 0.00001 0.00000 0.00001 0.00002 2.65156 R41 2.65166 -0.00001 -0.00001 -0.00002 -0.00003 2.65163 R42 2.04250 0.00000 0.00001 -0.00001 0.00000 2.04251 R43 2.61471 -0.00001 -0.00000 -0.00001 -0.00001 2.61470 R44 2.05297 -0.00000 -0.00001 -0.00000 -0.00001 2.05296 R45 2.61675 -0.00000 0.00000 -0.00000 -0.00000 2.61675 R46 2.05007 0.00001 0.00001 0.00001 0.00002 2.05009 R47 2.65310 0.00000 -0.00001 0.00002 0.00001 2.65311 R48 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R49 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R50 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R51 2.69287 0.00000 0.00000 0.00000 0.00000 2.69288 A1 1.55428 0.00000 -0.00000 0.00003 0.00002 1.55431 A2 1.86637 0.00000 0.00004 -0.00002 0.00002 1.86639 A3 2.08927 -0.00001 -0.00001 -0.00000 -0.00001 2.08926 A4 1.91017 0.00000 0.00001 -0.00001 0.00000 1.91017 A5 2.27139 0.00001 0.00002 0.00003 0.00005 2.27145 A6 1.95447 -0.00001 -0.00007 -0.00000 -0.00007 1.95440 A7 1.77778 0.00000 0.00000 0.00000 0.00001 1.77779 A8 1.78315 0.00000 0.00002 -0.00001 0.00001 1.78316 A9 1.86450 -0.00000 -0.00003 0.00006 0.00002 1.86452 A10 1.89880 0.00000 0.00002 0.00000 0.00003 1.89882 A11 1.93425 -0.00000 0.00006 -0.00010 -0.00004 1.93421 A12 1.92155 -0.00000 -0.00017 0.00012 -0.00005 1.92150 A13 1.91133 0.00001 0.00003 0.00001 0.00004 1.91138 A14 1.93224 -0.00000 0.00009 -0.00009 0.00000 1.93224 A15 1.93465 0.00000 0.00002 0.00001 0.00003 1.93468 A16 1.95303 0.00001 0.00014 -0.00004 0.00010 1.95313 A17 1.85031 -0.00000 -0.00010 0.00013 0.00003 1.85035 A18 1.92852 -0.00002 -0.00008 -0.00008 -0.00016 1.92836 A19 1.91390 0.00001 0.00009 -0.00000 0.00008 1.91398 A20 1.88080 -0.00000 -0.00007 -0.00001 -0.00008 1.88072 A21 1.93542 0.00001 -0.00001 0.00007 0.00005 1.93548 A22 1.90247 -0.00000 0.00001 -0.00001 0.00000 1.90247 A23 1.87736 -0.00000 0.00002 -0.00003 -0.00001 1.87735 A24 1.89091 -0.00000 -0.00003 -0.00002 -0.00005 1.89086 A25 1.95655 0.00000 -0.00000 -0.00000 -0.00001 1.95654 A26 1.90035 0.00000 0.00001 -0.00000 0.00001 1.90036 A27 2.14456 0.00001 0.00007 -0.00002 0.00005 2.14460 A28 2.10952 -0.00001 -0.00003 -0.00004 -0.00006 2.10946 A29 2.02911 0.00001 -0.00004 0.00005 0.00001 2.02912 A30 1.91860 -0.00000 0.00001 -0.00005 -0.00004 1.91856 A31 1.93304 0.00000 -0.00003 0.00007 0.00004 1.93308 A32 1.92899 0.00000 0.00001 0.00004 0.00004 1.92903 A33 1.89691 -0.00000 -0.00002 -0.00002 -0.00004 1.89687 A34 1.89345 -0.00000 0.00002 -0.00003 -0.00001 1.89344 A35 1.89197 -0.00000 0.00001 -0.00001 -0.00000 1.89197 A36 1.98689 0.00001 0.00004 -0.00001 0.00003 1.98692 A37 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0.00003 -0.00248 D99 -0.00078 -0.00000 -0.00002 -0.00000 -0.00003 -0.00081 D100 3.14044 -0.00000 -0.00000 -0.00000 -0.00001 3.14043 D101 -3.13874 0.00000 -0.00002 0.00011 0.00008 -3.13866 D102 0.00857 0.00000 0.00006 0.00015 0.00021 0.00878 D103 0.00118 0.00000 0.00007 0.00002 0.00008 0.00126 D104 -3.13469 0.00000 0.00015 0.00006 0.00021 -3.13449 D105 3.13918 -0.00000 0.00003 -0.00010 -0.00007 3.13911 D106 0.00034 -0.00000 -0.00005 -0.00007 -0.00012 0.00022 D107 -0.00078 -0.00000 -0.00006 -0.00001 -0.00007 -0.00084 D108 -3.13962 -0.00000 -0.00014 0.00002 -0.00012 -3.13974 D109 -0.00083 -0.00000 -0.00002 -0.00001 -0.00003 -0.00086 D110 -3.14004 0.00000 0.00000 0.00001 0.00001 -3.14003 D111 3.13510 -0.00000 -0.00010 -0.00005 -0.00016 3.13494 D112 -0.00411 -0.00000 -0.00008 -0.00004 -0.00011 -0.00422 D113 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D114 -3.14071 0.00000 0.00001 0.00002 0.00003 -3.14068 D115 3.13882 0.00000 0.00008 -0.00003 0.00005 3.13887 D116 -0.00192 0.00000 0.00009 -0.00001 0.00008 -0.00184 D117 0.00006 -0.00000 -0.00003 -0.00000 -0.00003 0.00003 D118 -3.14074 -0.00000 -0.00001 -0.00001 -0.00002 -3.14076 D119 3.13930 -0.00000 -0.00006 -0.00002 -0.00008 3.13922 D120 -0.00151 -0.00000 -0.00003 -0.00003 -0.00006 -0.00157 D121 0.00033 0.00000 0.00004 0.00001 0.00005 0.00038 D122 3.14114 0.00000 0.00002 0.00002 0.00004 3.14117 D123 3.14108 0.00000 0.00004 -0.00002 0.00002 3.14110 D124 -0.00130 0.00000 0.00002 -0.00001 0.00001 -0.00129 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005568 0.000006 NO RMS Displacement 0.000860 0.000004 NO Predicted change in Energy=-4.222357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730993 -1.536105 2.593878 2 9 0 -3.553726 -0.959403 1.754028 3 9 0 -6.968483 -0.967335 -1.456963 4 8 0 -0.806847 0.324397 -1.242237 5 7 0 -2.178947 1.995120 0.817826 6 7 0 1.579141 -1.054029 0.211327 7 7 0 -1.961716 2.760498 -0.285532 8 7 0 -3.824062 3.452991 0.815176 9 7 0 8.723972 0.738400 -1.710398 10 6 0 -1.513701 -0.180174 -0.133380 11 6 0 -0.856701 -1.544627 0.237976 12 6 0 -1.372781 0.814341 1.041570 13 6 0 -2.986652 -0.400403 -0.481921 14 6 0 -0.766764 -2.453722 -0.982797 15 6 0 0.497001 -1.363492 0.858606 16 6 0 -3.939492 -0.779277 0.462801 17 6 0 -3.447838 -0.223919 -1.788139 18 6 0 2.662801 -0.927131 1.050396 19 6 0 -5.278827 -0.974933 0.170542 20 6 0 -4.781167 -0.411182 -2.135421 21 6 0 -3.297911 2.414583 1.441778 22 6 0 2.386257 -1.149781 2.380467 23 6 0 -5.677749 -0.783769 -1.144927 24 6 0 3.964285 -0.575977 0.479803 25 6 0 -2.976723 3.615868 -0.228647 26 6 0 5.122047 -0.503557 1.269210 27 6 0 4.067584 -0.300522 -0.892193 28 6 0 6.343353 -0.166598 0.713031 29 6 0 5.285458 0.037090 -1.458108 30 6 0 6.437483 0.107940 -0.660608 31 6 0 7.693477 0.454377 -1.237767 32 1 0 -1.511453 -2.000961 0.990598 33 1 0 -0.321901 1.109685 1.118504 34 1 0 -1.686839 0.376095 1.990372 35 1 0 -0.103570 -2.011701 -1.727362 36 1 0 -1.752703 -2.596688 -1.432887 37 1 0 -0.370177 -3.432330 -0.703174 38 1 0 -1.020590 1.272428 -1.307505 39 1 0 -2.721077 0.062292 -2.541210 40 1 0 -5.983053 -1.262790 0.940964 41 1 0 -5.129548 -0.272213 -3.152161 42 1 0 -3.673764 1.938287 2.337408 43 1 0 3.057419 -1.112895 3.226814 44 1 0 -3.096868 4.390844 -0.972427 45 1 0 5.069432 -0.718792 2.332755 46 1 0 3.170646 -0.355502 -1.499977 47 1 0 7.234090 -0.114304 1.330567 48 1 0 5.357790 0.249697 -2.519878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404174 0.000000 3 F 8.718643 4.687333 0.000000 4 O 4.532350 4.262756 6.299242 0.000000 5 N 4.908325 3.390531 6.073752 2.986274 0.000000 6 N 2.574549 5.360522 8.709339 3.115421 4.877333 7 N 5.831165 4.531221 6.351120 2.860698 1.360291 8 N 6.985942 4.519264 5.881266 4.808808 2.198135 9 N 9.358840 12.869602 15.786923 9.551287 11.262544 10 C 3.783535 2.886383 5.667993 1.408474 2.465613 11 C 2.840972 3.148784 6.368670 2.384695 3.822875 12 C 3.515697 2.900049 6.381921 2.403351 1.447136 13 C 4.956939 2.373504 4.138490 2.419704 2.842580 14 C 3.984708 4.182146 6.394959 2.790495 5.002869 15 C 1.759465 4.168147 7.826382 2.993748 4.294488 16 C 5.189191 1.359605 3.591051 3.733459 3.304972 17 C 6.195687 3.619267 3.613487 2.751998 3.650380 18 C 2.546580 6.256305 9.952392 4.342919 5.660050 19 C 6.504261 2.341718 2.346011 4.866499 4.341596 20 C 7.349533 4.115212 2.356685 4.139333 4.613405 21 C 5.759109 3.398048 5.771757 4.216422 1.348090 22 C 1.713094 5.975957 10.112879 5.049068 5.759629 23 C 7.457656 3.598091 1.340544 4.996318 4.880188 24 C 3.980621 7.634864 11.109890 5.151679 6.668141 25 C 6.946700 5.019666 6.200699 4.070566 2.087673 26 C 4.701304 8.701257 12.402743 6.491891 7.729918 27 C 4.981185 8.094502 11.070609 4.926777 6.871192 28 C 6.075502 9.983205 13.511293 7.428964 8.792815 29 C 6.295767 9.457377 12.295037 6.102894 8.045563 30 C 6.771898 10.334115 13.472577 7.270864 8.943717 31 C 8.192662 11.723872 14.732359 8.501319 10.201181 32 H 2.795561 2.416308 6.069441 3.299896 4.055128 33 H 3.207104 3.889692 7.424561 2.534748 2.079188 34 H 3.141120 2.307527 6.448619 3.350644 2.058707 35 H 4.426714 5.013080 6.949162 2.487428 5.180713 36 H 4.848548 4.010088 5.464406 3.076318 5.131481 37 H 3.959646 4.721036 7.083928 3.820245 5.919654 38 H 5.116316 4.557502 6.357382 0.974016 2.526085 39 H 6.390680 4.492909 4.502908 2.328156 3.913164 40 H 6.919916 2.579680 2.609295 5.837691 5.010027 41 H 8.304235 5.198666 2.595876 4.763350 5.441291 42 H 5.615964 2.958268 5.804745 4.861863 2.132332 43 H 2.447851 6.774946 11.066963 6.080360 6.548474 44 H 7.905680 6.022244 6.628293 4.674718 3.128431 45 H 4.422470 8.645905 12.622803 6.956973 7.886655 46 H 4.909723 7.494692 10.157663 4.043407 6.286157 47 H 6.775526 10.829150 14.498658 8.453901 9.660116 48 H 7.123682 9.957073 12.431732 6.296086 8.425507 6 7 8 9 10 6 N 0.000000 7 N 5.228303 0.000000 8 N 7.062044 2.271439 0.000000 9 N 7.612781 10.968275 13.084368 0.000000 10 C 3.232355 2.978493 4.408788 10.399073 0.000000 11 C 2.484900 4.475402 5.840769 10.039805 1.559259 12 C 3.590815 2.428080 3.608671 10.465349 1.545776 13 C 4.664149 3.328718 4.151188 11.829825 1.529564 14 C 2.981333 5.394644 6.889777 10.039578 2.539379 15 C 1.298370 4.935750 6.470856 8.871347 2.535192 16 C 5.531188 4.123301 4.248480 12.937908 2.568817 17 C 5.473341 3.656930 4.520892 12.210040 2.545786 18 C 1.376393 6.063784 7.830721 6.865404 4.404820 19 C 6.858546 5.016441 4.705147 14.232071 3.860076 20 C 6.809846 4.629358 4.955190 13.560641 3.838993 21 C 6.109903 2.211035 1.322027 12.540792 3.520979 22 C 2.316413 6.426717 7.886932 7.776056 4.740172 23 C 7.387484 5.206659 5.022778 14.492975 4.327453 24 C 2.447351 6.843632 8.775159 5.401776 5.526390 25 C 6.538916 1.328584 1.354281 12.140086 4.069330 26 C 3.738224 7.953048 9.792511 4.836775 6.790065 27 C 2.824514 6.788986 8.904046 4.840534 5.633917 28 C 4.872058 8.862233 10.792969 3.515591 7.902524 29 C 4.208840 7.830288 9.990973 3.518362 6.930416 30 C 5.070890 8.816081 10.893420 2.593756 7.973851 31 C 6.462218 9.972346 12.077250 1.168747 9.294862 32 H 3.325014 4.950024 5.926595 10.934505 2.139766 33 H 3.019700 2.717627 4.224716 9.485165 2.156695 34 H 3.984580 3.307669 3.926334 11.054951 2.202211 35 H 2.739921 5.320288 7.083037 9.246018 2.807800 36 H 4.022987 5.482660 6.778122 10.998207 2.754158 37 H 3.208188 6.407694 7.851264 10.055499 3.494114 38 H 3.804977 2.035805 4.137642 9.767497 1.931781 39 H 5.226328 3.597920 4.896809 11.495065 2.704476 40 H 7.600180 5.819132 5.188031 15.077502 4.722434 41 H 7.545250 5.239281 5.596535 13.964958 4.711248 42 H 6.408368 3.238357 2.152698 13.096882 3.906218 43 H 3.358859 7.247859 8.603377 7.740361 5.749436 44 H 7.274131 2.102005 2.145671 12.394241 4.909646 45 H 4.098167 8.270304 9.939872 5.641468 7.050502 46 H 2.439137 6.125804 8.294003 5.663951 4.882769 47 H 5.840739 9.769294 11.630733 3.492037 8.869686 48 H 4.841216 8.054290 10.280568 3.496465 7.286807 11 12 13 14 15 11 C 0.000000 12 C 2.544962 0.000000 13 C 2.522735 2.530061 0.000000 14 C 1.524739 3.891728 3.065109 0.000000 15 C 1.500167 2.876198 3.854917 2.485250 0.000000 16 C 3.184322 3.076133 1.394256 3.867780 4.492264 17 C 3.544489 3.659385 1.396440 3.578932 4.885247 18 C 3.664454 4.395308 5.877224 4.269224 2.217631 19 C 4.459181 4.383764 2.451502 4.886278 5.829631 20 C 4.724314 4.817911 2.440177 4.649295 6.142487 21 C 4.804580 2.535166 3.423690 5.998805 5.386585 22 C 3.906782 4.447559 6.133757 4.790965 2.435369 23 C 5.072852 5.086007 2.797954 5.189682 6.517496 24 C 4.923279 5.543721 7.019350 5.296032 3.575714 25 C 5.598477 3.469097 4.024262 6.503275 6.167893 26 C 6.155705 6.631098 8.296270 6.599453 4.722196 27 C 5.203236 5.880470 7.066862 5.292958 4.116342 28 C 7.346116 7.785172 9.409121 7.659016 5.969387 29 C 6.565413 7.154345 8.340991 6.561970 5.500738 30 C 7.532832 8.024752 9.439527 7.652914 6.305748 31 C 8.903897 9.355319 10.740908 8.949734 7.712892 32 H 1.096987 2.819176 2.627986 2.157276 2.111321 33 H 2.847229 1.094302 3.455810 4.160677 2.618157 34 H 2.729321 1.091291 2.899085 4.206439 3.012675 35 H 2.155903 4.155044 3.529811 1.090681 2.732780 36 H 2.168279 4.231122 2.692700 1.093204 3.439895 37 H 2.164692 4.699315 4.010919 1.092312 2.733358 38 H 3.217323 2.419098 2.710231 3.748874 3.734058 39 H 3.712406 3.901254 2.127272 3.546592 4.893632 40 H 5.181998 5.057588 3.427351 5.685845 6.481359 41 H 5.600829 5.734219 3.426166 5.338446 6.995369 42 H 4.947135 2.870013 3.726957 6.226086 5.521220 43 H 4.943671 5.302472 7.126932 5.843203 3.496706 44 H 6.458579 4.451970 4.817551 7.230323 7.027158 45 H 6.339492 6.746834 8.539571 6.932825 4.847256 46 H 4.544670 5.335796 6.241055 4.491459 3.705042 47 H 8.288576 8.661648 10.384149 8.650908 6.868158 48 H 7.031733 7.635661 8.614268 6.868862 6.135455 16 17 18 19 20 16 C 0.000000 17 C 2.369995 0.000000 18 C 6.630038 6.774341 0.000000 19 C 1.384744 2.784416 7.990362 0.000000 20 C 2.755843 1.390482 8.113464 2.425478 0.000000 21 C 3.401583 4.173313 6.844730 4.126608 4.793887 22 C 6.620408 7.229879 1.376640 7.979214 8.503572 23 C 2.367773 2.387395 8.625820 1.387854 1.386996 24 C 7.906410 7.759322 1.463812 9.256886 9.129594 25 C 4.552178 4.171083 7.353845 5.151164 4.807176 26 C 9.101527 9.103214 2.505032 10.469358 10.472521 27 C 8.135016 7.569026 2.477843 9.430781 8.936345 28 C 10.304120 10.105768 3.773418 11.662880 11.486011 29 C 9.458120 8.743426 3.755082 10.736890 10.099339 30 C 10.475247 9.954950 4.271666 11.795565 11.327077 31 C 11.821159 11.175504 5.696661 13.126574 12.536815 32 H 2.768836 3.824767 4.310578 3.989779 4.794833 33 H 4.133411 4.471974 3.614098 5.460346 5.725916 34 H 2.956823 4.211684 4.636952 4.247286 5.216976 35 H 4.585845 3.792622 4.067559 5.608940 4.960654 36 H 3.417406 2.937639 5.333928 4.199360 3.800209 37 H 4.597629 4.576357 4.306970 5.558509 5.534935 38 H 3.982896 2.891642 4.895419 5.036649 4.202610 39 H 3.349157 1.084994 6.547117 3.869304 2.152397 40 H 2.153733 3.867114 8.653059 1.082749 3.410852 41 H 3.839440 2.165880 8.877562 3.399478 1.083716 42 H 3.312086 4.663295 7.072417 3.969684 5.172286 43 H 7.530460 8.261864 2.219691 8.879912 9.523098 44 H 5.431395 4.699427 8.096077 5.904142 5.220046 45 H 9.201147 9.474733 2.734908 10.574840 10.820977 46 H 7.388243 6.626060 2.662531 8.635272 7.977357 47 H 11.226938 11.128429 4.651437 12.596009 12.508702 48 H 9.818076 8.848663 4.625445 11.039733 10.167745 21 22 23 24 25 21 C 0.000000 22 C 6.774628 0.000000 23 C 4.752276 8.808550 0.000000 24 C 7.912543 2.536129 9.780171 0.000000 25 C 2.082443 7.634163 5.243274 8.139476 0.000000 26 C 8.912968 3.022754 11.069876 1.403147 9.208872 27 C 8.189611 3.776030 9.760579 1.403182 8.087068 28 C 10.007374 4.405179 12.179482 2.425273 10.102358 29 C 9.366751 4.954663 10.998354 2.424221 9.087512 30 C 10.223430 5.219428 12.157654 2.808022 10.055816 31 C 11.481854 6.620538 13.428749 4.233030 11.174369 32 H 4.784561 4.224735 4.837359 5.681127 5.931471 33 H 3.265563 3.745911 6.115014 4.649816 3.891511 34 H 2.655550 4.366987 5.206030 5.926505 4.133277 35 H 6.311834 4.880205 5.737466 4.845650 6.493897 36 H 5.980319 5.810869 4.333080 6.358114 6.445486 37 H 6.881776 4.724066 5.948137 5.324073 7.529699 38 H 3.748235 5.574480 5.093477 5.608926 3.237608 39 H 4.661567 7.195615 3.377474 7.363965 4.247494 40 H 4.580817 8.492955 2.161854 9.981679 5.848702 41 H 5.628326 9.373762 2.142709 9.797002 5.319659 42 H 1.081794 6.801608 4.853061 8.253001 3.144008 43 H 7.484629 1.080797 9.773617 2.942237 8.409060 44 H 3.126406 8.485580 5.785095 8.754323 1.080847 45 H 8.979104 2.717988 11.296035 2.162216 9.491611 46 H 7.626895 4.037820 8.865865 2.144295 7.428204 47 H 10.831929 5.067148 13.164036 3.410069 10.982079 48 H 9.762305 5.899316 11.168781 3.409058 9.276042 26 27 28 29 30 26 C 0.000000 27 C 2.413458 0.000000 28 C 1.383642 2.788154 0.000000 29 C 2.785187 1.384723 2.423732 0.000000 30 C 2.414229 2.415967 1.403965 1.402921 0.000000 31 C 3.716830 3.719730 2.452357 2.453821 1.425009 32 H 6.806112 6.128788 8.070929 7.506518 8.388059 33 H 5.679950 5.029827 6.798449 6.263534 7.061020 34 H 6.903244 6.471504 8.149238 7.785875 8.550100 35 H 6.209751 4.585212 7.136017 5.771626 6.958176 36 H 7.677546 6.280165 8.721033 7.514860 8.659710 37 H 6.529360 5.434858 7.598824 6.677800 7.673302 38 H 6.893879 5.341925 7.770522 6.427673 7.576105 39 H 8.738082 6.995485 9.633606 8.079501 9.349758 40 H 11.135862 10.261663 12.377151 11.594161 12.598161 41 H 11.166792 9.470771 12.106953 10.556412 11.838436 42 H 9.190753 8.681650 10.363965 9.914038 10.703999 43 H 2.909672 4.318171 4.244048 5.313673 5.294084 44 H 9.825002 8.564153 10.617383 9.458036 10.456785 45 H 1.086381 3.402785 2.133377 3.871521 3.393416 46 H 3.390912 1.084861 3.872875 2.151351 3.404636 47 H 2.148490 3.873255 1.085126 3.405408 2.156097 48 H 3.870420 2.148658 3.405339 1.085260 2.154696 31 32 33 34 35 31 C 0.000000 32 H 9.783917 0.000000 33 H 8.380198 3.332793 0.000000 34 H 9.920551 2.584705 1.778022 0.000000 35 H 8.192386 3.060973 4.229618 4.693596 0.000000 36 H 9.928614 2.507264 4.721651 4.534366 1.774419 37 H 8.967430 2.494031 4.893949 4.846946 1.771504 38 H 8.752659 4.029553 2.529856 3.481851 3.435507 39 H 10.503125 4.265427 4.499620 4.658685 3.437316 40 H 13.955035 4.532391 6.140749 4.716424 6.499934 41 H 12.985485 5.765556 6.577362 6.222394 5.506026 42 H 12.008249 4.691179 3.661597 2.551225 6.698585 43 H 6.624338 5.163711 4.561210 5.123852 5.945045 44 H 11.489026 6.871840 4.778958 5.185033 7.107907 45 H 4.583728 6.837645 5.821014 6.852970 6.701949 46 H 4.602245 5.552706 4.604465 6.026021 3.676301 47 H 2.670351 8.953188 7.657423 8.958728 8.172656 48 H 2.672291 8.035882 6.799727 8.365711 5.963930 36 37 38 39 40 36 H 0.000000 37 H 1.772612 0.000000 38 H 3.939768 4.787797 0.000000 39 H 3.039129 4.595377 2.424482 0.000000 40 H 5.030936 6.238146 6.009075 4.951955 0.000000 41 H 4.445467 6.215745 4.761534 2.507167 4.296904 42 H 6.202548 7.000168 4.557202 5.312991 4.186856 43 H 6.859426 5.707276 6.548280 8.248768 9.326184 44 H 7.130527 8.289113 3.761347 4.619379 6.629835 45 H 8.015490 6.794815 7.369181 9.222671 11.153047 46 H 5.409878 4.758066 4.500406 5.997592 9.516909 47 H 9.724267 8.542265 8.776229 10.683033 13.272667 48 H 7.735798 7.047507 6.572637 8.081069 11.953232 41 42 43 44 45 41 H 0.000000 42 H 6.094340 0.000000 43 H 10.412708 7.443761 0.000000 44 H 5.534179 4.159670 9.262830 0.000000 45 H 11.588915 9.138029 2.236706 10.184354 0.000000 46 H 8.463443 8.175141 4.788426 7.879584 4.292693 47 H 13.152161 11.144871 4.694414 11.503427 2.460799 48 H 10.519336 10.392956 6.338204 9.540699 4.956730 46 47 48 46 H 0.000000 47 H 4.957998 0.000000 48 H 2.487984 4.298712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2911052 0.0614861 0.0598787 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1475527643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1430519640 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= 0.000002 0.000100 -0.000071 Rot= 1.000000 0.000005 0.000004 -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. SCF Done: E(RM06L) = -1795.27657682 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000002127 -0.000018758 -0.000003954 2 9 0.000001172 -0.000002615 -0.000003070 3 9 0.000000721 0.000002639 -0.000004223 4 8 0.000013790 0.000007235 0.000000119 5 7 -0.000005322 -0.000001240 -0.000004333 6 7 0.000002101 -0.000004786 0.000008751 7 7 0.000000892 -0.000006385 0.000000628 8 7 -0.000003789 -0.000004333 0.000000976 9 7 0.000001325 0.000004036 0.000004921 10 6 0.000001575 -0.000007850 0.000000566 11 6 -0.000010957 0.000006475 -0.000001500 12 6 0.000005643 0.000000637 0.000002272 13 6 -0.000006207 0.000000128 0.000002543 14 6 -0.000004963 -0.000001485 -0.000009413 15 6 -0.000001053 0.000019408 -0.000002050 16 6 0.000001760 -0.000001462 -0.000005335 17 6 0.000000196 0.000003913 -0.000006066 18 6 0.000000882 -0.000016143 -0.000008735 19 6 -0.000002678 -0.000000167 -0.000004338 20 6 0.000001486 0.000003423 -0.000003705 21 6 0.000004035 0.000000739 0.000013025 22 6 -0.000004180 0.000011458 0.000007854 23 6 -0.000000592 0.000002014 -0.000001693 24 6 0.000001836 -0.000005456 0.000000525 25 6 0.000004012 0.000006490 0.000007445 26 6 0.000001076 -0.000003159 0.000000921 27 6 -0.000003184 0.000004644 0.000003968 28 6 -0.000001981 -0.000000775 0.000003811 29 6 0.000003477 0.000003944 0.000000295 30 6 0.000000418 0.000002482 0.000001162 31 6 0.000000061 -0.000000995 0.000004997 32 1 -0.000000052 -0.000006184 -0.000007251 33 1 0.000001440 -0.000000125 0.000006303 34 1 -0.000002813 -0.000004132 0.000000966 35 1 0.000002015 0.000003102 -0.000003135 36 1 0.000002209 0.000000310 -0.000005935 37 1 0.000001594 0.000003434 -0.000006715 38 1 -0.000003588 -0.000000696 0.000001473 39 1 -0.000000553 0.000002643 0.000000657 40 1 -0.000000352 -0.000001243 -0.000005233 41 1 0.000001403 0.000005533 -0.000001502 42 1 -0.000001908 -0.000004708 0.000000298 43 1 -0.000000780 0.000001405 -0.000002315 44 1 0.000001156 0.000000711 0.000006948 45 1 -0.000001124 -0.000007155 0.000001658 46 1 0.000001731 0.000002031 0.000000832 47 1 -0.000000539 -0.000002942 0.000003269 48 1 0.000000736 0.000003961 0.000003321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019408 RMS 0.000004907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011757 RMS 0.000002744 Search for a local minimum. Step number 8 out of a maximum of 200 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 2 3 4 5 6 7 8 DE= -5.53D-08 DEPred=-4.22D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.22D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00182 0.00373 0.00458 0.00654 0.00822 Eigenvalues --- 0.00929 0.01135 0.01387 0.01509 0.01676 Eigenvalues --- 0.01752 0.01758 0.01762 0.01813 0.01891 Eigenvalues --- 0.02022 0.02044 0.02108 0.02123 0.02137 Eigenvalues --- 0.02138 0.02168 0.02173 0.02175 0.02188 Eigenvalues --- 0.02208 0.02214 0.02231 0.02237 0.02256 Eigenvalues --- 0.02260 0.02272 0.02421 0.02470 0.02490 Eigenvalues --- 0.02596 0.02803 0.02884 0.04051 0.04882 Eigenvalues --- 0.04982 0.05437 0.05635 0.05730 0.05901 Eigenvalues --- 0.06210 0.07250 0.07507 0.09284 0.12764 Eigenvalues --- 0.15824 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16014 0.16020 0.16044 0.16176 0.17547 Eigenvalues --- 0.17977 0.19131 0.19730 0.22008 0.22427 Eigenvalues --- 0.22436 0.22956 0.23282 0.23505 0.23580 Eigenvalues --- 0.24006 0.24034 0.24579 0.24739 0.24998 Eigenvalues --- 0.25000 0.25001 0.25025 0.25529 0.25806 Eigenvalues --- 0.28160 0.28257 0.29085 0.29464 0.30177 Eigenvalues --- 0.30748 0.31714 0.32795 0.34198 0.34247 Eigenvalues --- 0.34396 0.34494 0.34595 0.34815 0.35199 Eigenvalues --- 0.35264 0.35366 0.35382 0.35428 0.35533 Eigenvalues --- 0.35617 0.35701 0.35831 0.35897 0.35979 Eigenvalues --- 0.36706 0.39266 0.41426 0.41716 0.42244 Eigenvalues --- 0.42902 0.43559 0.44507 0.45110 0.45138 Eigenvalues --- 0.46636 0.46741 0.47082 0.47094 0.47338 Eigenvalues --- 0.47597 0.48056 0.48405 0.48855 0.50682 Eigenvalues --- 0.52852 0.53023 0.54339 0.57087 0.57418 Eigenvalues --- 0.60567 0.64869 1.22242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.41252187D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.41024 0.02486 -0.19785 -0.14838 -0.08179 RFO-DIIS coefs: -0.00709 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096875 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32491 0.00000 -0.00006 0.00002 -0.00004 3.32486 R2 3.23728 0.00001 -0.00005 0.00003 -0.00002 3.23726 R3 2.56928 0.00000 0.00001 0.00000 0.00001 2.56929 R4 2.53326 -0.00000 0.00000 -0.00000 0.00000 2.53326 R5 2.66163 0.00001 -0.00002 0.00001 -0.00001 2.66162 R6 1.84062 -0.00000 0.00000 -0.00000 -0.00000 1.84062 R7 2.57058 -0.00000 -0.00000 -0.00000 -0.00000 2.57058 R8 2.73469 -0.00000 -0.00002 0.00001 -0.00001 2.73468 R9 2.54752 0.00000 -0.00002 0.00001 -0.00001 2.54751 R10 2.45356 -0.00000 0.00003 -0.00002 0.00001 2.45358 R11 2.60101 -0.00001 0.00000 -0.00002 -0.00002 2.60099 R12 2.51066 0.00000 -0.00001 0.00001 -0.00000 2.51066 R13 2.49827 0.00000 -0.00000 0.00001 0.00000 2.49827 R14 2.55922 0.00000 -0.00001 0.00001 -0.00000 2.55922 R15 2.20861 0.00000 -0.00000 0.00000 -0.00000 2.20861 R16 2.94657 -0.00001 -0.00007 -0.00001 -0.00008 2.94649 R17 2.92109 0.00000 -0.00006 0.00003 -0.00002 2.92107 R18 2.89046 0.00001 0.00004 -0.00002 0.00002 2.89048 R19 2.88134 0.00001 -0.00003 0.00003 0.00001 2.88135 R20 2.83490 0.00000 0.00001 0.00001 0.00002 2.83492 R21 2.07300 -0.00000 0.00002 0.00000 0.00002 2.07302 R22 2.06793 0.00000 -0.00000 0.00001 0.00000 2.06793 R23 2.06224 0.00000 -0.00001 0.00001 -0.00000 2.06224 R24 2.63476 -0.00000 0.00000 -0.00001 -0.00001 2.63475 R25 2.63889 0.00000 0.00001 0.00000 0.00001 2.63890 R26 2.06109 0.00000 0.00001 -0.00000 0.00001 2.06110 R27 2.06586 -0.00000 0.00001 -0.00000 0.00000 2.06586 R28 2.06417 -0.00000 0.00001 -0.00001 -0.00000 2.06417 R29 2.61679 0.00000 -0.00000 -0.00000 -0.00000 2.61679 R30 2.62763 0.00000 -0.00001 -0.00000 -0.00001 2.62762 R31 2.05034 -0.00000 0.00000 -0.00000 0.00000 2.05034 R32 2.60147 0.00000 -0.00000 0.00001 0.00001 2.60148 R33 2.76620 0.00000 0.00001 -0.00001 0.00000 2.76620 R34 2.62266 -0.00000 -0.00000 0.00000 -0.00000 2.62266 R35 2.04610 -0.00000 0.00001 -0.00000 0.00000 2.04610 R36 2.62104 0.00000 -0.00000 0.00001 0.00001 2.62105 R37 2.04793 -0.00000 0.00001 -0.00001 0.00000 2.04793 R38 2.04429 -0.00000 0.00000 -0.00000 0.00000 2.04429 R39 2.04241 -0.00000 -0.00000 -0.00001 -0.00001 2.04241 R40 2.65156 0.00000 0.00000 0.00000 0.00001 2.65157 R41 2.65163 0.00000 -0.00002 0.00000 -0.00002 2.65161 R42 2.04251 -0.00000 0.00001 -0.00001 0.00000 2.04251 R43 2.61470 0.00000 -0.00000 -0.00000 -0.00000 2.61470 R44 2.05296 0.00000 -0.00001 0.00000 -0.00000 2.05296 R45 2.61675 0.00000 0.00000 0.00000 0.00000 2.61675 R46 2.05009 -0.00000 0.00001 -0.00000 0.00001 2.05010 R47 2.65311 0.00000 -0.00001 0.00001 0.00000 2.65311 R48 2.05059 0.00000 -0.00000 0.00000 -0.00000 2.05059 R49 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65113 R50 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R51 2.69288 -0.00000 0.00000 -0.00000 0.00000 2.69288 A1 1.55431 -0.00000 0.00001 0.00000 0.00001 1.55432 A2 1.86639 -0.00000 0.00001 -0.00002 -0.00001 1.86638 A3 2.08926 -0.00001 -0.00000 -0.00000 -0.00001 2.08925 A4 1.91017 0.00000 0.00000 0.00001 0.00001 1.91018 A5 2.27145 0.00000 0.00005 -0.00000 0.00005 2.27149 A6 1.95440 0.00001 -0.00007 0.00003 -0.00003 1.95436 A7 1.77779 -0.00000 0.00000 -0.00000 -0.00000 1.77779 A8 1.78316 0.00000 0.00001 0.00000 0.00001 1.78317 A9 1.86452 -0.00000 0.00003 -0.00001 0.00001 1.86454 A10 1.89882 -0.00000 0.00005 -0.00004 0.00001 1.89883 A11 1.93421 0.00000 -0.00000 0.00003 0.00002 1.93423 A12 1.92150 -0.00000 -0.00015 0.00006 -0.00009 1.92140 A13 1.91138 -0.00000 0.00002 -0.00001 0.00001 1.91139 A14 1.93224 0.00000 0.00006 -0.00003 0.00004 1.93228 A15 1.93468 0.00000 0.00004 -0.00001 0.00003 1.93472 A16 1.95313 -0.00001 0.00015 -0.00011 0.00004 1.95317 A17 1.85035 0.00000 -0.00010 0.00011 0.00000 1.85035 A18 1.92836 0.00000 -0.00008 0.00001 -0.00007 1.92829 A19 1.91398 -0.00000 0.00007 -0.00003 0.00004 1.91403 A20 1.88072 0.00000 -0.00009 0.00004 -0.00005 1.88067 A21 1.93548 -0.00000 0.00003 0.00001 0.00004 1.93551 A22 1.90247 -0.00000 0.00002 -0.00002 0.00000 1.90247 A23 1.87735 0.00000 0.00001 -0.00002 -0.00000 1.87735 A24 1.89086 0.00000 -0.00004 0.00002 -0.00002 1.89084 A25 1.95654 0.00000 -0.00002 0.00000 -0.00002 1.95653 A26 1.90036 -0.00000 0.00001 -0.00001 0.00000 1.90036 A27 2.14460 -0.00001 0.00007 -0.00004 0.00003 2.14463 A28 2.10946 0.00001 -0.00004 0.00002 -0.00002 2.10943 A29 2.02912 -0.00000 -0.00002 0.00002 -0.00001 2.02912 A30 1.91856 -0.00000 -0.00001 -0.00002 -0.00003 1.91853 A31 1.93308 0.00000 -0.00000 0.00005 0.00004 1.93313 A32 1.92903 -0.00000 0.00002 -0.00000 0.00002 1.92905 A33 1.89687 -0.00000 -0.00003 0.00001 -0.00002 1.89685 A34 1.89344 -0.00000 0.00002 -0.00003 -0.00001 1.89343 A35 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A36 1.98692 -0.00000 0.00003 -0.00002 0.00001 1.98693 A37 2.11318 0.00000 -0.00017 0.00006 -0.00011 2.11307 A38 2.18294 -0.00000 0.00013 -0.00004 0.00010 2.18303 A39 2.07785 -0.00000 0.00002 -0.00001 0.00000 2.07785 A40 2.04446 0.00000 -0.00002 0.00002 -0.00001 2.04446 A41 2.16082 0.00000 0.00001 -0.00000 0.00000 2.16082 A42 2.13327 -0.00000 0.00002 -0.00001 0.00001 2.13328 A43 2.05032 0.00000 -0.00002 0.00001 -0.00001 2.05031 A44 2.09957 0.00000 -0.00000 0.00000 -0.00000 2.09957 A45 1.99975 -0.00000 0.00004 -0.00001 0.00003 1.99978 A46 2.07659 -0.00000 0.00006 -0.00005 0.00001 2.07660 A47 2.20684 0.00000 -0.00009 0.00005 -0.00004 2.20680 A48 2.04721 -0.00000 0.00001 -0.00001 0.00000 2.04722 A49 2.11351 0.00000 0.00001 -0.00000 0.00001 2.11352 A50 2.12245 0.00000 -0.00002 0.00001 -0.00001 2.12245 A51 2.06880 0.00000 -0.00000 0.00000 -0.00000 2.06879 A52 2.12387 -0.00000 0.00002 -0.00001 0.00001 2.12389 A53 2.09052 -0.00000 -0.00001 0.00001 -0.00001 2.09051 A54 1.93411 -0.00000 -0.00000 -0.00001 -0.00001 1.93410 A55 2.13481 0.00000 0.00001 0.00000 0.00001 2.13482 A56 2.21425 0.00000 -0.00001 0.00000 -0.00000 2.21424 A57 1.92937 -0.00000 -0.00002 -0.00001 -0.00003 1.92934 A58 2.10618 0.00000 0.00001 0.00003 0.00004 2.10622 A59 2.24762 -0.00000 0.00001 -0.00002 -0.00001 2.24761 A60 2.06977 -0.00000 0.00001 -0.00000 0.00000 2.06977 A61 2.08628 0.00000 0.00000 -0.00000 -0.00000 2.08628 A62 2.12713 -0.00000 -0.00001 0.00001 -0.00000 2.12713 A63 2.12551 0.00000 -0.00003 0.00003 -0.00000 2.12551 A64 2.08712 -0.00000 0.00003 -0.00004 -0.00000 2.08711 A65 2.07056 -0.00000 0.00000 0.00000 0.00001 2.07057 A66 2.01925 0.00000 -0.00001 0.00000 -0.00000 2.01924 A67 2.11424 -0.00000 0.00001 -0.00001 0.00001 2.11424 A68 2.14967 0.00000 -0.00001 0.00001 -0.00000 2.14966 A69 2.11149 -0.00000 0.00001 -0.00001 -0.00000 2.11149 A70 2.09507 -0.00000 -0.00001 0.00001 0.00000 2.09507 A71 2.07661 0.00000 -0.00000 0.00000 0.00000 2.07661 A72 2.10855 0.00000 -0.00001 0.00001 0.00000 2.10855 A73 2.06801 0.00000 0.00001 0.00000 0.00001 2.06802 A74 2.10662 -0.00000 -0.00000 -0.00001 -0.00001 2.10661 A75 2.09449 0.00000 -0.00001 0.00001 -0.00000 2.09449 A76 2.10312 -0.00000 0.00002 -0.00001 0.00001 2.10312 A77 2.08557 -0.00000 -0.00001 0.00000 -0.00001 2.08557 A78 2.09695 -0.00000 0.00000 -0.00001 -0.00000 2.09695 A79 2.10159 0.00000 0.00001 -0.00000 0.00001 2.10160 A80 2.08464 0.00000 -0.00002 0.00001 -0.00000 2.08464 A81 2.08432 -0.00000 0.00000 0.00000 0.00000 2.08432 A82 2.09775 0.00000 0.00000 0.00000 0.00000 2.09776 A83 2.10111 0.00000 -0.00000 -0.00000 -0.00001 2.10111 A84 3.14088 0.00000 -0.00000 0.00003 0.00003 3.14091 A85 3.14164 -0.00000 0.00000 -0.00010 -0.00009 3.14155 D1 0.00690 0.00001 -0.00008 0.00037 0.00029 0.00719 D2 -3.11709 0.00000 -0.00012 0.00026 0.00014 -3.11695 D3 -0.00639 -0.00001 0.00004 -0.00038 -0.00033 -0.00672 D4 3.14127 -0.00000 -0.00020 -0.00024 -0.00044 3.14083 D5 -2.84546 -0.00000 0.00011 -0.00011 -0.00001 -2.84547 D6 -0.77164 -0.00000 -0.00004 -0.00007 -0.00010 -0.77174 D7 1.35667 -0.00000 0.00007 -0.00011 -0.00004 1.35663 D8 3.00785 0.00000 0.00023 0.00008 0.00031 3.00816 D9 0.01758 0.00000 -0.00003 0.00005 0.00002 0.01760 D10 -1.03150 0.00000 0.00006 0.00008 0.00015 -1.03136 D11 1.04870 0.00000 0.00003 0.00011 0.00015 1.04885 D12 3.10656 -0.00000 0.00006 0.00008 0.00015 3.10671 D13 1.92304 0.00000 0.00038 0.00012 0.00050 1.92354 D14 -2.27994 0.00000 0.00035 0.00015 0.00050 -2.27944 D15 -0.22208 0.00000 0.00038 0.00012 0.00050 -0.22158 D16 -0.02470 0.00000 0.00003 0.00001 0.00004 -0.02466 D17 3.12371 -0.00000 -0.00003 -0.00003 -0.00006 3.12365 D18 -2.99415 0.00000 -0.00026 -0.00002 -0.00028 -2.99443 D19 0.15425 -0.00000 -0.00032 -0.00006 -0.00038 0.15387 D20 -0.00530 -0.00000 0.00009 -0.00025 -0.00016 -0.00547 D21 3.11787 0.00000 0.00013 -0.00013 -0.00000 3.11787 D22 0.00020 -0.00000 -0.00005 -0.00005 -0.00010 0.00010 D23 -3.13815 -0.00000 0.00000 0.00011 0.00011 -3.13803 D24 -0.00562 -0.00000 0.00002 -0.00010 -0.00008 -0.00569 D25 3.12711 0.00000 0.00005 -0.00000 0.00004 3.12716 D26 0.01954 -0.00000 -0.00001 -0.00007 -0.00008 0.01946 D27 -3.12924 -0.00000 0.00005 -0.00002 0.00003 -3.12922 D28 -0.00846 0.00000 -0.00001 0.00011 0.00010 -0.00836 D29 -3.14099 0.00000 -0.00003 0.00001 -0.00002 -3.14101 D30 -0.90945 -0.00000 -0.00010 0.00024 0.00014 -0.90931 D31 1.25189 -0.00000 -0.00006 0.00016 0.00010 1.25199 D32 -2.98540 -0.00000 -0.00015 0.00022 0.00007 -2.98533 D33 -2.96847 0.00000 -0.00009 0.00026 0.00017 -2.96830 D34 -0.80713 0.00000 -0.00005 0.00018 0.00013 -0.80701 D35 1.23877 0.00000 -0.00014 0.00023 0.00010 1.23886 D36 1.18633 0.00000 -0.00008 0.00026 0.00018 1.18651 D37 -2.93551 0.00000 -0.00004 0.00018 0.00014 -2.93538 D38 -0.88962 0.00000 -0.00013 0.00024 0.00011 -0.88951 D39 1.28498 0.00000 0.00016 -0.00014 0.00002 1.28500 D40 -0.80219 0.00000 0.00015 -0.00015 0.00001 -0.80219 D41 -2.89957 0.00000 0.00018 -0.00016 0.00003 -2.89954 D42 -2.96048 -0.00000 0.00013 -0.00015 -0.00001 -2.96049 D43 1.23554 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0.00023 -0.00012 0.00012 1.06141 D62 -1.03585 -0.00000 0.00022 -0.00014 0.00008 -1.03577 D63 1.80472 -0.00000 0.00063 -0.00021 0.00042 1.80514 D64 -1.31720 -0.00000 0.00058 -0.00033 0.00025 -1.31695 D65 -2.31358 0.00000 0.00074 -0.00030 0.00044 -2.31314 D66 0.84768 -0.00000 0.00069 -0.00042 0.00027 0.84795 D67 -0.22285 -0.00000 0.00072 -0.00030 0.00042 -0.22242 D68 2.93842 -0.00000 0.00067 -0.00042 0.00025 2.93867 D69 0.00374 0.00000 0.00003 -0.00002 0.00001 0.00374 D70 3.13358 -0.00000 0.00004 -0.00001 0.00003 3.13361 D71 -3.13509 -0.00000 0.00000 -0.00005 -0.00005 -3.13514 D72 -0.00525 -0.00000 0.00001 -0.00004 -0.00003 -0.00527 D73 -3.13703 0.00000 -0.00005 0.00002 -0.00003 -3.13706 D74 0.01210 0.00000 -0.00007 0.00003 -0.00004 0.01206 D75 0.00186 0.00000 -0.00002 0.00005 0.00002 0.00188 D76 -3.13220 0.00000 -0.00004 0.00005 0.00001 -3.13218 D77 3.13473 0.00000 0.00002 0.00001 0.00003 3.13476 D78 -0.00410 -0.00000 -0.00000 0.00002 0.00002 -0.00408 D79 0.00468 0.00000 0.00001 0.00000 0.00001 0.00469 D80 -3.13415 0.00000 -0.00001 0.00001 -0.00000 -3.13415 D81 0.00182 0.00000 0.00001 -0.00002 -0.00001 0.00181 D82 -3.14112 -0.00000 0.00003 -0.00003 0.00001 -3.14111 D83 3.13566 -0.00000 0.00003 -0.00003 0.00000 3.13567 D84 -0.00728 -0.00000 0.00005 -0.00003 0.00002 -0.00726 D85 0.00501 0.00001 -0.00001 0.00033 0.00032 0.00534 D86 3.13991 0.00001 0.00026 0.00018 0.00044 3.14035 D87 -3.14011 0.00001 -0.00006 0.00015 0.00009 -3.14002 D88 -0.00521 0.00000 0.00020 0.00000 0.00020 -0.00501 D89 -3.07920 0.00000 0.00113 0.00010 0.00123 -3.07797 D90 0.06408 0.00000 0.00106 0.00020 0.00127 0.06534 D91 0.06606 0.00001 0.00119 0.00029 0.00148 0.06753 D92 -3.07385 0.00001 0.00112 0.00039 0.00151 -3.07233 D93 3.14063 -0.00000 -0.00001 0.00001 -0.00000 3.14062 D94 -0.00062 0.00000 -0.00003 0.00003 -0.00000 -0.00062 D95 -0.00375 -0.00000 0.00001 0.00000 0.00001 -0.00373 D96 3.13819 0.00000 -0.00000 0.00002 0.00002 3.13821 D97 3.13946 -0.00000 0.00000 -0.00000 0.00000 3.13946 D98 -0.00248 -0.00000 0.00002 -0.00002 -0.00000 -0.00248 D99 -0.00081 0.00000 -0.00002 0.00001 -0.00001 -0.00082 D100 3.14043 -0.00000 -0.00001 -0.00001 -0.00002 3.14041 D101 -3.13866 0.00000 0.00003 0.00009 0.00012 -3.13854 D102 0.00878 0.00000 0.00015 0.00010 0.00025 0.00903 D103 0.00126 0.00000 0.00010 -0.00002 0.00008 0.00134 D104 -3.13449 0.00000 0.00022 0.00000 0.00022 -3.13427 D105 3.13911 -0.00000 -0.00002 -0.00009 -0.00011 3.13900 D106 0.00022 -0.00000 -0.00009 -0.00005 -0.00014 0.00008 D107 -0.00084 -0.00000 -0.00008 0.00001 -0.00007 -0.00092 D108 -3.13974 -0.00000 -0.00015 0.00005 -0.00010 -3.13984 D109 -0.00086 0.00000 -0.00004 0.00001 -0.00003 -0.00089 D110 -3.14003 0.00000 0.00001 0.00002 0.00002 -3.14001 D111 3.13494 -0.00000 -0.00015 -0.00001 -0.00016 3.13478 D112 -0.00422 -0.00000 -0.00011 -0.00000 -0.00011 -0.00433 D113 0.00003 0.00000 0.00001 0.00001 0.00001 0.00005 D114 -3.14068 0.00000 0.00002 0.00001 0.00003 -3.14065 D115 3.13887 -0.00000 0.00008 -0.00003 0.00004 3.13891 D116 -0.00184 -0.00000 0.00009 -0.00003 0.00006 -0.00178 D117 0.00003 -0.00000 -0.00004 0.00000 -0.00004 -0.00000 D118 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D119 3.13922 -0.00000 -0.00008 -0.00000 -0.00009 3.13914 D120 -0.00157 -0.00000 -0.00006 -0.00000 -0.00006 -0.00163 D121 0.00038 0.00000 0.00005 -0.00001 0.00004 0.00042 D122 3.14117 -0.00000 0.00002 -0.00001 0.00001 3.14118 D123 3.14110 0.00000 0.00004 -0.00001 0.00003 3.14113 D124 -0.00129 -0.00000 0.00001 -0.00001 -0.00000 -0.00130 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006227 0.000006 NO RMS Displacement 0.000969 0.000004 NO Predicted change in Energy=-3.385150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730887 -1.536588 2.593685 2 9 0 -3.553669 -0.958685 1.754278 3 9 0 -6.968797 -0.967496 -1.456318 4 8 0 -0.807013 0.323820 -1.242777 5 7 0 -2.178528 1.995161 0.817230 6 7 0 1.579081 -1.054169 0.211222 7 7 0 -1.961501 2.760222 -0.286387 8 7 0 -3.823068 3.453667 0.815025 9 7 0 8.723759 0.739650 -1.709774 10 6 0 -1.513754 -0.180415 -0.133703 11 6 0 -0.856838 -1.544786 0.237921 12 6 0 -1.372498 0.814302 1.041018 13 6 0 -2.986792 -0.400596 -0.481949 14 6 0 -0.766928 -2.454175 -0.982640 15 6 0 0.496916 -1.363652 0.858465 16 6 0 -3.939564 -0.778995 0.463025 17 6 0 -3.448110 -0.224603 -1.788192 18 6 0 2.662687 -0.927319 1.050354 19 6 0 -5.278955 -0.974619 0.170997 20 6 0 -4.781495 -0.411857 -2.135251 21 6 0 -3.297019 2.415204 1.441625 22 6 0 2.386075 -1.149891 2.380429 23 6 0 -5.678007 -0.783944 -1.144501 24 6 0 3.964184 -0.576012 0.479883 25 6 0 -2.976116 3.616035 -0.229187 26 6 0 5.122165 -0.505050 1.269106 27 6 0 4.067258 -0.298872 -0.891783 28 6 0 6.343452 -0.167788 0.713073 29 6 0 5.285113 0.039050 -1.457556 30 6 0 6.437344 0.108506 -0.660232 31 6 0 7.693315 0.455271 -1.237245 32 1 0 -1.511570 -2.000906 0.990702 33 1 0 -0.321557 1.109500 1.117702 34 1 0 -1.686441 0.376266 1.989952 35 1 0 -0.103668 -2.012350 -1.727268 36 1 0 -1.752842 -2.597182 -1.432775 37 1 0 -0.370411 -3.432748 -0.702798 38 1 0 -1.020705 1.271847 -1.308255 39 1 0 -2.721401 0.061224 -2.541458 40 1 0 -5.983127 -1.262102 0.941609 41 1 0 -5.129982 -0.273280 -3.152008 42 1 0 -3.672679 1.939214 2.337500 43 1 0 3.057138 -1.112654 3.226836 44 1 0 -3.096317 4.390890 -0.973085 45 1 0 5.069756 -0.721798 2.332353 46 1 0 3.170171 -0.352821 -1.499448 47 1 0 7.234369 -0.116648 1.330446 48 1 0 5.357276 0.252993 -2.519069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404088 0.000000 3 F 8.718459 4.687334 0.000000 4 O 4.532625 4.262778 6.299260 0.000000 5 N 4.908537 3.390321 6.073964 2.986313 0.000000 6 N 2.574547 5.360528 8.709445 3.115512 4.877017 7 N 5.831496 4.530958 6.351192 2.860696 1.360290 8 N 6.986042 4.519250 5.882287 4.809063 2.198126 9 N 9.358794 12.869314 15.787175 9.551263 11.261524 10 C 3.783683 2.886421 5.668007 1.408468 2.465630 11 C 2.840873 3.148929 6.368654 2.384667 3.822786 12 C 3.515920 2.899953 6.382010 2.403345 1.447132 13 C 4.956928 2.373504 4.138494 2.419726 2.842677 14 C 3.984408 4.182479 6.395136 2.790436 5.002873 15 C 1.759442 4.168179 7.826367 2.993828 4.294336 16 C 5.189101 1.359609 3.591053 3.733475 3.304944 17 C 6.195656 3.619269 3.613484 2.752024 3.650673 18 C 2.546553 6.256163 9.952412 4.343112 5.659735 19 C 6.504108 2.341718 2.346012 4.866515 4.341643 20 C 7.349436 4.115217 2.356687 4.139352 4.613710 21 C 5.759160 3.398050 5.772581 4.216638 1.348083 22 C 1.713085 5.975716 10.112741 5.049283 5.759388 23 C 7.457508 3.598092 1.340545 4.996337 4.880386 24 C 3.980587 7.634699 11.110005 5.151851 6.667656 25 C 6.946942 5.019538 6.201299 4.070756 2.087670 26 C 4.701266 8.701222 12.402949 6.492436 7.730159 27 C 4.981144 8.094165 11.070694 4.926404 6.869727 28 C 6.075458 9.983117 13.511541 7.429413 8.792800 29 C 6.295726 9.457030 12.295180 6.102559 8.044064 30 C 6.771851 10.333881 13.472793 7.270930 8.942908 31 C 8.192615 11.723614 14.732610 8.501346 10.200265 32 H 2.795310 2.416493 6.069363 3.299876 4.055056 33 H 3.207483 3.889623 7.424641 2.534723 2.079187 34 H 3.141175 2.307417 6.448701 3.350624 2.058701 35 H 4.426450 5.013370 6.949470 2.487391 5.180701 36 H 4.848314 4.010605 5.464670 3.076189 5.131603 37 H 3.959176 4.721371 7.084064 3.820209 5.919626 38 H 5.116690 4.557442 6.357387 0.974016 2.526148 39 H 6.390695 4.492909 4.502907 2.328177 3.913516 40 H 6.919731 2.579682 2.609289 5.837709 5.010011 41 H 8.304139 5.198671 2.595870 4.763377 5.441669 42 H 5.615890 2.958400 5.805723 4.862090 2.132331 43 H 2.447865 6.774578 11.066724 6.080507 6.548046 44 H 7.905968 6.022095 6.628870 4.674902 3.128431 45 H 4.422439 8.646025 12.623041 6.957822 7.887654 46 H 4.909699 7.494253 10.157675 4.042488 6.283995 47 H 6.775491 10.829147 14.498963 8.454544 9.660525 48 H 7.123645 9.956635 12.431858 6.295426 8.423442 6 7 8 9 10 6 N 0.000000 7 N 5.228089 0.000000 8 N 7.061755 2.271433 0.000000 9 N 7.612781 10.967385 13.082942 0.000000 10 C 3.232344 2.978446 4.409033 10.398904 0.000000 11 C 2.484979 4.475296 5.840900 10.039920 1.559215 12 C 3.590483 2.428071 3.608686 10.464552 1.545764 13 C 4.664209 3.328700 4.151728 11.829824 1.529574 14 C 2.981456 5.394600 6.890152 10.040039 2.539375 15 C 1.298378 4.935669 6.470758 8.871340 2.535200 16 C 5.531236 4.123156 4.248871 12.937816 2.568839 17 C 5.473434 3.657131 4.521837 12.210255 2.545784 18 C 1.376385 6.063658 7.830290 6.865397 4.404829 19 C 6.858615 5.016347 4.705752 14.232077 3.860095 20 C 6.809951 4.629552 4.956308 13.560932 3.838996 21 C 6.109566 2.211034 1.322029 12.539454 3.521212 22 C 2.316433 6.426687 7.886488 7.776012 4.740191 23 C 7.387580 5.206716 5.023733 14.493162 4.327466 24 C 2.447351 6.843344 8.774504 5.401770 5.526372 25 C 6.538700 1.328583 1.354279 12.138897 4.069478 26 C 3.738193 7.953607 9.792590 4.836785 6.790337 27 C 2.824555 6.787525 8.902358 4.840521 5.633508 28 C 4.872037 8.862528 10.792750 3.515608 7.902713 29 C 4.208874 7.828782 9.989154 3.518343 6.930032 30 C 5.070893 8.815438 10.892316 2.593757 7.973749 31 C 6.462223 9.971580 12.075979 1.168747 9.294731 32 H 3.325061 4.949923 5.926741 10.934587 2.139738 33 H 3.019205 2.717676 4.224608 9.484153 2.156671 34 H 3.984176 3.307661 3.926325 11.054062 2.202186 35 H 2.739981 5.320256 7.083398 9.246474 2.807806 36 H 4.023099 5.482656 6.778733 10.998652 2.754181 37 H 3.208362 6.407639 7.851582 10.056184 3.494105 38 H 3.805003 2.035822 4.137861 9.767243 1.931770 39 H 5.226423 3.598247 4.897787 11.495375 2.704457 40 H 7.600243 5.818981 5.188483 15.077445 4.722461 41 H 7.545372 5.239580 5.597813 13.965394 4.711252 42 H 6.407994 3.238358 2.152699 13.095459 3.906485 43 H 3.358869 7.247664 8.602636 7.740268 5.749378 44 H 7.273968 2.102009 2.145668 12.393081 4.909776 45 H 4.098107 8.271689 9.940780 5.641485 7.051038 46 H 2.439230 6.123447 8.291654 5.663928 4.882022 47 H 5.840709 9.770084 11.630981 3.492058 8.870031 48 H 4.841272 8.052053 10.278094 3.496427 7.286211 11 12 13 14 15 11 C 0.000000 12 C 2.544832 0.000000 13 C 2.522715 2.530089 0.000000 14 C 1.524743 3.891638 3.065236 0.000000 15 C 1.500177 2.876025 3.854920 2.485198 0.000000 16 C 3.184385 3.076118 1.394251 3.868048 4.492277 17 C 3.544391 3.659496 1.396445 3.578916 4.885228 18 C 3.664474 4.395004 5.877245 4.269263 2.217605 19 C 4.459225 4.383786 2.451499 4.886548 5.829634 20 C 4.724236 4.818029 2.440183 4.649336 6.142464 21 C 4.804676 2.535183 3.424195 5.999106 5.386443 22 C 3.906759 4.447353 6.133706 4.790910 2.435363 23 C 5.072834 5.086088 2.797958 5.189853 6.517485 24 C 4.923344 5.543286 7.019399 5.296214 3.575703 25 C 5.598536 3.469109 4.024590 6.503511 6.167837 26 C 6.155718 6.631241 8.296522 6.599307 4.722155 27 C 5.203388 5.879270 7.066678 5.293669 4.116365 28 C 7.346159 7.785109 9.409342 7.659014 5.969356 29 C 6.565572 7.153158 8.340835 6.562691 5.500760 30 C 7.532937 8.024091 9.439561 7.653287 6.305741 31 C 8.904013 9.354590 10.740935 8.950162 7.712888 32 H 1.096996 2.819091 2.627922 2.157318 2.111302 33 H 2.847064 1.094303 3.455829 4.160477 2.617935 34 H 2.729156 1.091289 2.899089 4.206328 3.012411 35 H 2.155887 4.154912 3.530011 1.090685 2.732677 36 H 2.168314 4.231139 2.692897 1.093206 3.439882 37 H 2.164708 4.699203 4.011006 1.092310 2.733305 38 H 3.217287 2.419129 2.710230 3.748822 3.734127 39 H 3.712252 3.901384 2.127273 3.546422 4.893599 40 H 5.182078 5.057592 3.427350 5.686168 6.481372 41 H 5.600725 5.734369 3.426177 5.338418 6.995341 42 H 4.947267 2.870039 3.727525 6.226442 5.521049 43 H 4.943638 5.302135 7.126795 5.843188 3.496701 44 H 6.458642 4.451981 4.817837 7.230564 7.027137 45 H 6.339438 6.747577 8.539990 6.932329 4.847184 46 H 4.544890 5.334040 6.240655 4.492608 3.705108 47 H 8.288595 8.661905 10.384485 8.650731 6.868119 48 H 7.031942 7.634078 8.613972 6.869879 6.135501 16 17 18 19 20 16 C 0.000000 17 C 2.369990 0.000000 18 C 6.629983 6.774437 0.000000 19 C 1.384744 2.784410 7.990318 0.000000 20 C 2.755843 1.390478 8.113546 2.425479 0.000000 21 C 3.401975 4.174102 6.844243 4.127162 4.794787 22 C 6.620250 7.229887 1.376646 7.979034 8.503536 23 C 2.367773 2.387392 8.625841 1.387853 1.386999 24 C 7.906372 7.759494 1.463813 9.256884 9.129774 25 C 4.552327 4.171783 7.353598 5.151438 4.807950 26 C 9.101634 9.103588 2.505033 10.469461 10.472860 27 C 8.134815 7.569003 2.477833 9.430685 8.936409 28 C 10.304199 10.106148 3.773416 11.662982 11.486381 29 C 9.457933 8.743456 3.755077 10.736817 10.099465 30 C 10.475189 9.955172 4.271659 11.795582 11.327347 31 C 11.821092 11.175738 5.696655 13.126596 12.537113 32 H 2.768874 3.824616 4.310519 3.989783 4.794691 33 H 4.133400 4.472067 3.613708 5.460366 5.726017 34 H 2.956805 4.211756 4.636496 4.247309 5.217067 35 H 4.586136 3.792762 4.067579 5.609268 4.960856 36 H 3.417837 2.937581 5.333973 4.199794 3.800244 37 H 4.597869 4.576298 4.307017 5.558751 5.534922 38 H 3.982853 2.891711 4.895585 5.036614 4.202656 39 H 3.349150 1.084995 6.547270 3.869298 2.152393 40 H 2.153737 3.867108 8.652977 1.082749 3.410850 41 H 3.839441 2.165886 8.877686 3.399476 1.083717 42 H 3.312635 4.664104 7.071819 3.970426 5.173249 43 H 7.530194 8.261803 2.219688 8.879620 9.522986 44 H 5.431500 4.700099 8.095912 5.904365 5.220808 45 H 9.201386 9.475238 2.734911 10.575027 10.821400 46 H 7.387913 6.625817 2.662532 8.635088 7.977262 47 H 11.227106 11.128922 4.651442 12.596178 12.509164 48 H 9.817796 8.848564 4.625443 11.039605 10.167793 21 22 23 24 25 21 C 0.000000 22 C 6.774128 0.000000 23 C 4.753073 8.808432 0.000000 24 C 7.911851 2.536108 9.780271 0.000000 25 C 2.082448 7.633953 5.243837 8.139029 0.000000 26 C 8.912929 3.022754 11.070094 1.403150 9.209255 27 C 8.188014 3.775974 9.760601 1.403174 8.085459 28 C 10.007063 4.405159 12.179725 2.425271 10.102451 29 C 9.365060 4.954608 10.998424 2.424216 9.085792 30 C 10.222352 5.219384 12.157825 2.808015 10.054938 31 C 11.480642 6.620492 13.428943 4.233024 11.173333 32 H 4.784683 4.224596 4.837281 5.681122 5.931530 33 H 3.265450 3.745744 6.115084 4.649230 3.891467 34 H 2.655540 4.366579 5.206100 5.925935 4.133273 35 H 6.312100 4.880147 5.737757 4.845823 6.494145 36 H 5.980859 5.810836 4.333342 6.358284 6.445858 37 H 6.882015 4.723975 5.948264 5.324320 7.529897 38 H 3.748428 5.574707 5.093481 5.609023 3.237782 39 H 4.662350 7.195699 3.377472 7.364212 4.248312 40 H 4.581241 8.492723 2.161848 9.981628 5.848854 41 H 5.629313 9.373763 2.142707 9.797251 5.320601 42 H 1.081794 6.800949 4.853995 8.252198 3.144012 43 H 7.483854 1.080794 9.773403 2.942188 8.408612 44 H 3.126410 8.485454 5.785621 8.753965 1.080848 45 H 8.979817 2.718036 11.296317 2.162219 9.492858 46 H 7.624724 4.037769 8.865783 2.144300 7.425781 47 H 10.832025 5.067150 13.164349 3.410071 10.982686 48 H 9.760076 5.899254 11.168802 3.409056 9.273566 26 27 28 29 30 26 C 0.000000 27 C 2.413458 0.000000 28 C 1.383640 2.788154 0.000000 29 C 2.785190 1.384725 2.423736 0.000000 30 C 2.414227 2.415964 1.403967 1.402920 0.000000 31 C 3.716830 3.719727 2.452362 2.453816 1.425010 32 H 6.805992 6.128947 8.070859 7.506684 8.388113 33 H 5.680123 5.028244 6.798347 6.261994 7.060154 34 H 6.903148 6.470336 8.148962 7.784703 8.549331 35 H 6.209633 4.585920 7.136037 5.772344 6.958551 36 H 7.677428 6.280801 8.721043 7.515527 8.660064 37 H 6.529028 5.435972 7.598723 6.678922 7.673839 38 H 6.894563 5.341159 7.771044 6.426930 7.576001 39 H 8.738569 6.995497 9.634105 8.079580 9.350072 40 H 11.135882 10.261548 12.377168 11.594060 12.598117 41 H 11.167206 9.470929 12.107422 10.556654 11.838824 42 H 9.190493 8.680087 10.363449 9.912371 10.702824 43 H 2.909678 4.318055 4.244011 5.313551 5.293989 44 H 9.825532 8.562551 10.617622 9.456299 10.455973 45 H 1.086379 3.402781 2.133376 3.871521 3.393415 46 H 3.390921 1.084865 3.872880 2.151348 3.404633 47 H 2.148494 3.873254 1.085126 3.405407 2.156095 48 H 3.870423 2.148665 3.405340 1.085259 2.154692 31 32 33 34 35 31 C 0.000000 32 H 9.783991 0.000000 33 H 8.379258 3.332700 0.000000 34 H 9.919721 2.584574 1.778022 0.000000 35 H 8.192815 3.060993 4.229335 4.693439 0.000000 36 H 9.929027 2.507389 4.721546 4.534408 1.774410 37 H 8.968054 2.494065 4.893733 4.846795 1.771502 38 H 8.752485 4.029524 2.529907 3.481872 3.435473 39 H 10.503454 4.265235 4.499732 4.658762 3.437316 40 H 13.954993 4.532445 6.140756 4.716437 6.500293 41 H 12.985918 5.765383 6.577497 6.222510 5.506186 42 H 12.006944 4.691354 3.661468 2.551223 6.698883 43 H 6.624240 5.163563 4.560920 5.123310 5.945023 44 H 11.488039 6.871895 4.778933 5.185031 7.108180 45 H 4.583730 6.837397 5.821966 6.853407 6.701519 46 H 4.602238 5.552993 4.602175 6.024463 3.677493 47 H 2.670349 8.953061 7.657722 8.958726 8.172520 48 H 2.672278 8.036143 6.797709 8.364234 5.964950 36 37 38 39 40 36 H 0.000000 37 H 1.772612 0.000000 38 H 3.939659 4.787763 0.000000 39 H 3.038817 4.595178 2.424616 0.000000 40 H 5.031446 6.238458 6.009027 4.951949 0.000000 41 H 4.445375 6.215657 4.761617 2.507176 4.296897 42 H 6.203196 7.000454 4.557397 5.313756 4.187494 43 H 6.859425 5.707272 6.548412 8.248801 9.325824 44 H 7.130876 8.289326 3.761507 4.620212 6.629935 45 H 8.015055 6.793880 7.370371 9.223301 11.153131 46 H 5.410883 4.759865 4.498838 5.997319 9.516743 47 H 9.724114 8.541854 8.777067 10.683662 13.272733 48 H 7.736750 7.049107 6.571361 8.080983 11.953097 41 42 43 44 45 41 H 0.000000 42 H 6.095372 0.000000 43 H 10.412643 7.442799 0.000000 44 H 5.535159 4.159673 9.262470 0.000000 45 H 11.589394 9.138445 2.236851 10.185787 0.000000 46 H 8.463440 8.173138 4.788307 7.877101 4.292699 47 H 13.152723 11.144703 4.694420 11.504226 2.460807 48 H 10.519513 10.390846 6.338064 9.538107 4.956730 46 47 48 46 H 0.000000 47 H 4.958002 0.000000 48 H 2.487984 4.298707 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910900 0.0614899 0.0598782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1410917356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1365908261 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= -0.000015 0.000050 0.000008 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. SCF Done: E(RM06L) = -1795.27657684 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000007702 0.000008886 0.000009646 2 9 0.000000266 -0.000002124 -0.000005670 3 9 0.000001403 0.000002810 -0.000004063 4 8 0.000013069 0.000009493 -0.000005404 5 7 -0.000001379 -0.000000432 -0.000008058 6 7 -0.000012062 0.000000160 0.000010660 7 7 0.000007128 0.000000542 0.000007534 8 7 -0.000000178 0.000003399 0.000007600 9 7 0.000002690 0.000001094 0.000005178 10 6 -0.000002036 -0.000000541 0.000009460 11 6 0.000006246 -0.000020683 -0.000008625 12 6 0.000001247 0.000005399 0.000004012 13 6 -0.000001009 0.000002488 -0.000005846 14 6 -0.000010787 0.000000344 -0.000016270 15 6 -0.000003290 0.000001460 0.000000368 16 6 0.000002817 -0.000001923 0.000002016 17 6 0.000003423 0.000005406 -0.000004814 18 6 0.000008303 0.000001622 0.000000031 19 6 -0.000004628 -0.000000781 -0.000005716 20 6 -0.000002468 0.000001040 -0.000002306 21 6 -0.000002252 -0.000002924 0.000008917 22 6 0.000000384 -0.000008761 -0.000003584 23 6 0.000000726 0.000002506 -0.000002862 24 6 0.000001544 -0.000002294 0.000004475 25 6 -0.000005126 -0.000002352 -0.000000710 26 6 -0.000001016 -0.000003187 -0.000000341 27 6 -0.000002886 0.000002893 -0.000005363 28 6 -0.000000620 -0.000000119 0.000000366 29 6 0.000003647 0.000003037 0.000001059 30 6 0.000002026 0.000000432 0.000003301 31 6 -0.000002098 0.000004433 0.000004540 32 1 0.000000909 -0.000006360 -0.000013380 33 1 0.000001238 -0.000000456 0.000006509 34 1 -0.000001953 -0.000004138 0.000001830 35 1 0.000001232 0.000001515 -0.000001558 36 1 0.000001189 0.000000839 -0.000003825 37 1 0.000001411 0.000003300 -0.000004925 38 1 -0.000004959 -0.000000626 0.000001616 39 1 -0.000000120 0.000002881 0.000000433 40 1 0.000000522 -0.000000862 -0.000004662 41 1 0.000002600 0.000006123 -0.000001376 42 1 -0.000000236 -0.000004195 0.000000457 43 1 0.000001932 -0.000006725 -0.000001834 44 1 0.000001969 0.000000389 0.000007575 45 1 -0.000002810 -0.000006861 0.000003090 46 1 0.000002284 0.000003363 0.000003348 47 1 -0.000000609 -0.000003040 0.000003871 48 1 0.000000014 0.000003530 0.000003297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020683 RMS 0.000004989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022902 RMS 0.000003860 Search for a local minimum. Step number 9 out of a maximum of 200 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 2 3 4 5 6 7 8 9 DE= -2.41D-08 DEPred=-3.39D-08 R= 7.13D-01 Trust test= 7.13D-01 RLast= 3.32D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00151 0.00319 0.00456 0.00600 0.00810 Eigenvalues --- 0.00926 0.01135 0.01425 0.01509 0.01676 Eigenvalues --- 0.01740 0.01758 0.01767 0.01808 0.01902 Eigenvalues --- 0.02020 0.02044 0.02109 0.02123 0.02136 Eigenvalues --- 0.02165 0.02172 0.02174 0.02183 0.02198 Eigenvalues --- 0.02211 0.02214 0.02231 0.02237 0.02256 Eigenvalues --- 0.02260 0.02272 0.02427 0.02485 0.02499 Eigenvalues --- 0.02647 0.02840 0.03975 0.04130 0.04889 Eigenvalues --- 0.04997 0.05440 0.05645 0.05720 0.05952 Eigenvalues --- 0.06203 0.07254 0.07642 0.09281 0.12761 Eigenvalues --- 0.15920 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16019 0.16086 0.16195 0.17696 Eigenvalues --- 0.18341 0.19127 0.19780 0.22001 0.22419 Eigenvalues --- 0.22442 0.22961 0.23301 0.23508 0.23740 Eigenvalues --- 0.24006 0.24048 0.24748 0.24989 0.24999 Eigenvalues --- 0.25000 0.25021 0.25151 0.25420 0.26514 Eigenvalues --- 0.27984 0.28873 0.29174 0.29534 0.30262 Eigenvalues --- 0.30639 0.31776 0.32863 0.34144 0.34336 Eigenvalues --- 0.34489 0.34536 0.34692 0.34892 0.35215 Eigenvalues --- 0.35330 0.35367 0.35382 0.35435 0.35543 Eigenvalues --- 0.35658 0.35830 0.35833 0.35902 0.36215 Eigenvalues --- 0.37305 0.39395 0.41436 0.41716 0.42316 Eigenvalues --- 0.42910 0.43510 0.44621 0.45114 0.45290 Eigenvalues --- 0.46671 0.46732 0.47080 0.47091 0.47313 Eigenvalues --- 0.47611 0.48073 0.48460 0.48745 0.50689 Eigenvalues --- 0.52825 0.53061 0.54308 0.57087 0.57419 Eigenvalues --- 0.60569 0.65073 1.22243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.83820133D-08. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.04633 0.26904 -0.31538 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033152 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32486 0.00001 -0.00002 0.00003 0.00001 3.32487 R2 3.23726 0.00001 -0.00002 0.00003 0.00001 3.23728 R3 2.56929 -0.00000 0.00001 -0.00000 0.00000 2.56929 R4 2.53326 -0.00000 -0.00000 -0.00000 -0.00000 2.53326 R5 2.66162 0.00001 -0.00001 0.00002 0.00001 2.66163 R6 1.84062 -0.00000 0.00000 -0.00000 -0.00000 1.84062 R7 2.57058 -0.00000 -0.00000 -0.00000 -0.00000 2.57057 R8 2.73468 0.00000 0.00000 0.00000 0.00000 2.73469 R9 2.54751 0.00000 -0.00000 0.00000 -0.00000 2.54751 R10 2.45358 -0.00001 0.00001 -0.00001 -0.00001 2.45357 R11 2.60099 -0.00000 -0.00001 -0.00000 -0.00001 2.60098 R12 2.51066 0.00000 0.00000 0.00000 0.00000 2.51066 R13 2.49827 0.00000 0.00000 0.00000 0.00000 2.49828 R14 2.55922 0.00000 -0.00000 0.00000 0.00000 2.55922 R15 2.20861 0.00000 -0.00000 0.00000 0.00000 2.20861 R16 2.94649 0.00001 -0.00004 0.00002 -0.00002 2.94647 R17 2.92107 0.00001 -0.00002 0.00003 0.00001 2.92108 R18 2.89048 0.00000 -0.00001 0.00002 0.00001 2.89049 R19 2.88135 0.00001 -0.00000 0.00001 0.00001 2.88136 R20 2.83492 0.00000 0.00000 0.00001 0.00001 2.83494 R21 2.07302 -0.00001 0.00001 -0.00002 -0.00000 2.07302 R22 2.06793 0.00000 -0.00000 0.00001 0.00000 2.06794 R23 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06224 R24 2.63475 -0.00000 -0.00001 0.00001 -0.00000 2.63475 R25 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.06110 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.61679 0.00000 -0.00000 0.00000 0.00000 2.61679 R30 2.62762 0.00000 -0.00001 0.00001 0.00000 2.62762 R31 2.05034 -0.00000 0.00000 -0.00001 -0.00000 2.05034 R32 2.60148 0.00000 0.00001 -0.00000 0.00000 2.60149 R33 2.76620 0.00000 -0.00001 0.00001 0.00000 2.76621 R34 2.62266 -0.00000 0.00000 -0.00001 -0.00000 2.62266 R35 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R36 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R37 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R38 2.04429 -0.00000 0.00000 -0.00000 -0.00000 2.04429 R39 2.04241 0.00000 -0.00000 0.00000 -0.00000 2.04240 R40 2.65157 -0.00000 0.00001 -0.00001 -0.00000 2.65157 R41 2.65161 0.00001 -0.00001 0.00001 0.00000 2.65162 R42 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04250 R43 2.61470 0.00000 -0.00000 0.00000 0.00000 2.61470 R44 2.05296 0.00000 -0.00000 0.00001 0.00000 2.05296 R45 2.61675 0.00000 -0.00000 0.00000 0.00000 2.61676 R46 2.05010 -0.00000 0.00001 -0.00001 -0.00000 2.05010 R47 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65312 R48 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R49 2.65113 0.00000 -0.00000 0.00000 -0.00000 2.65113 R50 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R51 2.69288 -0.00000 0.00000 -0.00000 -0.00000 2.69288 A1 1.55432 -0.00000 0.00001 -0.00001 -0.00000 1.55432 A2 1.86638 -0.00001 0.00001 -0.00002 -0.00002 1.86636 A3 2.08925 -0.00000 -0.00000 0.00001 0.00001 2.08925 A4 1.91018 0.00000 0.00000 0.00001 0.00001 1.91019 A5 2.27149 -0.00000 0.00002 -0.00001 0.00001 2.27150 A6 1.95436 0.00001 -0.00002 0.00004 0.00001 1.95438 A7 1.77779 -0.00000 0.00000 -0.00000 -0.00000 1.77779 A8 1.78317 -0.00000 0.00000 -0.00000 0.00000 1.78317 A9 1.86454 -0.00000 0.00001 -0.00002 -0.00002 1.86452 A10 1.89883 -0.00000 0.00001 -0.00003 -0.00002 1.89881 A11 1.93423 0.00000 -0.00001 0.00004 0.00002 1.93426 A12 1.92140 0.00001 -0.00002 0.00003 0.00001 1.92141 A13 1.91139 -0.00000 0.00001 -0.00002 -0.00000 1.91138 A14 1.93228 -0.00000 0.00000 0.00000 0.00001 1.93228 A15 1.93472 0.00000 0.00001 -0.00002 -0.00000 1.93471 A16 1.95317 -0.00002 0.00003 -0.00008 -0.00004 1.95313 A17 1.85035 0.00001 0.00001 0.00002 0.00003 1.85039 A18 1.92829 0.00001 -0.00005 0.00007 0.00001 1.92830 A19 1.91403 -0.00001 0.00003 -0.00004 -0.00001 1.91401 A20 1.88067 0.00000 -0.00003 0.00004 0.00002 1.88069 A21 1.93551 -0.00000 0.00002 -0.00002 -0.00000 1.93551 A22 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A23 1.87735 0.00000 -0.00000 -0.00000 -0.00001 1.87734 A24 1.89084 0.00000 -0.00002 0.00004 0.00002 1.89086 A25 1.95653 0.00000 -0.00000 0.00000 -0.00000 1.95652 A26 1.90036 -0.00000 0.00000 -0.00001 -0.00001 1.90035 A27 2.14463 -0.00001 0.00002 -0.00003 -0.00001 2.14462 A28 2.10943 0.00001 -0.00002 0.00003 0.00001 2.10944 A29 2.02912 0.00000 0.00000 -0.00001 -0.00000 2.02911 A30 1.91853 0.00000 -0.00001 0.00001 -0.00001 1.91853 A31 1.93313 0.00000 0.00001 0.00001 0.00002 1.93315 A32 1.92905 -0.00000 0.00001 -0.00003 -0.00001 1.92904 A33 1.89685 0.00000 -0.00001 0.00002 0.00001 1.89686 A34 1.89343 -0.00000 -0.00000 -0.00001 -0.00001 1.89342 A35 1.89197 0.00000 -0.00000 0.00000 0.00000 1.89197 A36 1.98693 -0.00000 0.00001 -0.00002 -0.00001 1.98693 A37 2.11307 0.00002 -0.00007 0.00008 0.00002 2.11309 A38 2.18303 -0.00002 0.00005 -0.00007 -0.00001 2.18302 A39 2.07785 -0.00000 0.00000 -0.00001 -0.00000 2.07784 A40 2.04446 0.00000 0.00000 -0.00000 -0.00000 2.04446 A41 2.16082 0.00000 -0.00000 0.00001 0.00000 2.16083 A42 2.13328 -0.00000 0.00000 -0.00000 -0.00000 2.13328 A43 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05032 A44 2.09957 0.00000 -0.00000 0.00000 0.00000 2.09957 A45 1.99978 -0.00001 0.00002 -0.00003 -0.00000 1.99978 A46 2.07660 -0.00000 0.00000 -0.00000 -0.00000 2.07659 A47 2.20680 0.00001 -0.00002 0.00003 0.00001 2.20681 A48 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A49 2.11352 -0.00000 0.00000 -0.00000 0.00000 2.11352 A50 2.12245 0.00000 -0.00000 0.00000 0.00000 2.12245 A51 2.06879 0.00000 -0.00000 0.00001 0.00000 2.06879 A52 2.12389 -0.00000 0.00001 -0.00001 0.00000 2.12389 A53 2.09051 0.00000 -0.00000 0.00000 -0.00000 2.09051 A54 1.93410 -0.00000 -0.00000 -0.00000 -0.00001 1.93410 A55 2.13482 -0.00000 0.00000 -0.00000 0.00000 2.13482 A56 2.21424 0.00000 -0.00000 0.00001 0.00000 2.21425 A57 1.92934 0.00000 -0.00002 0.00001 -0.00000 1.92934 A58 2.10622 0.00000 0.00001 0.00001 0.00002 2.10624 A59 2.24761 -0.00000 0.00000 -0.00002 -0.00002 2.24759 A60 2.06977 -0.00000 0.00000 -0.00000 -0.00000 2.06977 A61 2.08628 0.00000 -0.00000 0.00000 0.00000 2.08628 A62 2.12713 0.00000 0.00000 -0.00000 0.00000 2.12713 A63 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A64 2.08711 -0.00000 -0.00001 0.00000 -0.00000 2.08711 A65 2.07057 -0.00000 0.00000 -0.00000 0.00000 2.07057 A66 2.01924 0.00000 -0.00000 0.00000 -0.00000 2.01924 A67 2.11424 -0.00000 0.00000 -0.00001 -0.00000 2.11424 A68 2.14966 0.00000 -0.00000 0.00000 0.00000 2.14967 A69 2.11149 -0.00000 -0.00000 -0.00000 -0.00000 2.11149 A70 2.09507 -0.00000 0.00001 -0.00001 -0.00000 2.09507 A71 2.07661 0.00000 -0.00000 0.00001 0.00001 2.07662 A72 2.10855 0.00000 0.00000 0.00000 0.00000 2.10856 A73 2.06802 -0.00000 0.00001 -0.00001 0.00000 2.06802 A74 2.10661 0.00000 -0.00001 0.00000 -0.00000 2.10660 A75 2.09449 0.00000 -0.00000 0.00001 0.00000 2.09450 A76 2.10312 -0.00000 0.00000 -0.00001 -0.00000 2.10312 A77 2.08557 -0.00000 -0.00000 -0.00000 -0.00000 2.08556 A78 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A79 2.10160 -0.00000 0.00000 -0.00001 -0.00000 2.10160 A80 2.08464 0.00000 -0.00000 0.00001 0.00000 2.08464 A81 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A82 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A83 2.10111 0.00000 -0.00000 0.00000 -0.00000 2.10111 A84 3.14091 -0.00000 -0.00000 -0.00005 -0.00005 3.14086 A85 3.14155 0.00000 0.00001 0.00007 0.00008 3.14163 D1 0.00719 -0.00001 -0.00005 -0.00009 -0.00015 0.00705 D2 -3.11695 -0.00001 -0.00000 -0.00006 -0.00006 -3.11701 D3 -0.00672 0.00001 0.00008 0.00002 0.00010 -0.00662 D4 3.14083 0.00000 -0.00012 0.00007 -0.00006 3.14078 D5 -2.84547 -0.00001 0.00000 -0.00011 -0.00010 -2.84557 D6 -0.77174 -0.00000 -0.00001 -0.00010 -0.00011 -0.77185 D7 1.35663 -0.00000 -0.00001 -0.00009 -0.00010 1.35653 D8 3.00816 -0.00000 0.00008 -0.00001 0.00008 3.00824 D9 0.01760 -0.00000 -0.00002 -0.00002 -0.00004 0.01756 D10 -1.03136 -0.00000 0.00007 -0.00001 0.00006 -1.03130 D11 1.04885 0.00000 0.00006 0.00002 0.00008 1.04893 D12 3.10671 -0.00000 0.00006 0.00001 0.00007 3.10678 D13 1.92354 0.00000 0.00019 0.00001 0.00020 1.92374 D14 -2.27944 0.00000 0.00018 0.00004 0.00022 -2.27921 D15 -0.22158 0.00000 0.00019 0.00003 0.00021 -0.22137 D16 -0.02466 0.00000 0.00001 0.00001 0.00002 -0.02464 D17 3.12365 0.00000 -0.00002 0.00001 -0.00000 3.12364 D18 -2.99443 -0.00000 -0.00010 -0.00001 -0.00011 -2.99455 D19 0.15387 -0.00000 -0.00013 -0.00001 -0.00013 0.15374 D20 -0.00547 0.00001 0.00001 0.00014 0.00015 -0.00532 D21 3.11787 0.00000 -0.00005 0.00010 0.00005 3.11792 D22 0.00010 -0.00000 0.00006 -0.00012 -0.00006 0.00004 D23 -3.13803 -0.00000 0.00006 -0.00008 -0.00003 -3.13806 D24 -0.00569 0.00000 0.00002 0.00003 0.00005 -0.00565 D25 3.12716 -0.00000 0.00002 -0.00002 0.00001 3.12716 D26 0.01946 0.00000 0.00000 0.00001 0.00001 0.01947 D27 -3.12922 0.00000 0.00003 0.00000 0.00003 -3.12919 D28 -0.00836 -0.00000 -0.00001 -0.00002 -0.00004 -0.00840 D29 -3.14101 0.00000 -0.00002 0.00002 0.00000 -3.14101 D30 -0.90931 -0.00000 -0.00007 -0.00003 -0.00010 -0.90941 D31 1.25199 0.00000 -0.00010 -0.00001 -0.00012 1.25187 D32 -2.98533 0.00000 -0.00011 0.00001 -0.00010 -2.98543 D33 -2.96830 -0.00000 -0.00007 -0.00000 -0.00007 -2.96837 D34 -0.80701 0.00000 -0.00011 0.00002 -0.00009 -0.80709 D35 1.23886 0.00000 -0.00012 0.00004 -0.00007 1.23879 D36 1.18651 -0.00000 -0.00007 -0.00001 -0.00008 1.18643 D37 -2.93538 0.00000 -0.00011 0.00001 -0.00010 -2.93548 D38 -0.88951 0.00000 -0.00011 0.00003 -0.00008 -0.88959 D39 1.28500 -0.00000 0.00002 -0.00006 -0.00004 1.28496 D40 -0.80219 -0.00000 0.00002 -0.00007 -0.00005 -0.80223 D41 -2.89954 -0.00000 0.00003 -0.00008 -0.00005 -2.89960 D42 -2.96049 -0.00000 0.00002 -0.00009 -0.00007 -2.96055 D43 1.23551 -0.00000 0.00002 -0.00009 -0.00007 1.23544 D44 -0.86185 -0.00000 0.00003 -0.00011 -0.00008 -0.86192 D45 -0.84456 -0.00000 0.00003 -0.00009 -0.00006 -0.84462 D46 -2.93174 -0.00000 0.00003 -0.00009 -0.00007 -2.93181 D47 1.25408 -0.00000 0.00003 -0.00011 -0.00007 1.25401 D48 -3.03814 0.00000 0.00006 -0.00001 0.00005 -3.03810 D49 0.10062 0.00000 0.00005 0.00002 0.00007 0.10069 D50 1.19237 0.00000 0.00005 0.00001 0.00005 1.19243 D51 -1.95205 0.00000 0.00004 0.00004 0.00008 -1.95197 D52 -0.92946 -0.00000 0.00006 -0.00002 0.00004 -0.92942 D53 2.20930 -0.00000 0.00006 0.00001 0.00007 2.20937 D54 1.12064 -0.00000 0.00000 -0.00006 -0.00006 1.12058 D55 -0.97579 -0.00001 0.00002 -0.00009 -0.00007 -0.97586 D56 -3.07297 -0.00001 0.00000 -0.00008 -0.00008 -3.07305 D57 -1.05484 0.00001 -0.00001 -0.00000 -0.00001 -1.05485 D58 3.13192 0.00000 0.00001 -0.00003 -0.00002 3.13190 D59 1.03474 0.00001 -0.00001 -0.00002 -0.00003 1.03471 D60 -3.12535 -0.00000 0.00004 -0.00007 -0.00003 -3.12538 D61 1.06141 -0.00000 0.00006 -0.00010 -0.00004 1.06137 D62 -1.03577 -0.00000 0.00004 -0.00009 -0.00005 -1.03582 D63 1.80514 -0.00000 0.00006 -0.00026 -0.00020 1.80494 D64 -1.31695 -0.00000 0.00012 -0.00022 -0.00010 -1.31706 D65 -2.31314 -0.00000 0.00006 -0.00028 -0.00023 -2.31337 D66 0.84795 -0.00000 0.00012 -0.00025 -0.00013 0.84782 D67 -0.22242 -0.00000 0.00004 -0.00027 -0.00023 -0.22265 D68 2.93867 -0.00000 0.00010 -0.00023 -0.00013 2.93854 D69 0.00374 0.00000 -0.00000 0.00000 0.00000 0.00375 D70 3.13361 -0.00000 0.00000 -0.00000 0.00000 3.13361 D71 -3.13514 -0.00000 -0.00000 -0.00002 -0.00002 -3.13516 D72 -0.00527 -0.00000 0.00000 -0.00003 -0.00002 -0.00530 D73 -3.13706 -0.00000 0.00001 -0.00002 -0.00001 -3.13707 D74 0.01206 0.00000 -0.00001 0.00001 -0.00000 0.01206 D75 0.00188 0.00000 0.00000 0.00001 0.00002 0.00189 D76 -3.13218 0.00000 -0.00001 0.00003 0.00002 -3.13216 D77 3.13476 0.00000 -0.00000 0.00001 0.00001 3.13478 D78 -0.00408 0.00000 -0.00000 0.00001 0.00001 -0.00407 D79 0.00469 0.00000 -0.00001 0.00002 0.00001 0.00471 D80 -3.13415 0.00000 -0.00001 0.00002 0.00001 -3.13414 D81 0.00181 0.00000 -0.00001 0.00001 0.00000 0.00181 D82 -3.14111 -0.00000 0.00000 -0.00001 -0.00001 -3.14112 D83 3.13567 -0.00000 0.00000 -0.00001 -0.00001 3.13566 D84 -0.00726 -0.00000 0.00001 -0.00003 -0.00001 -0.00727 D85 0.00534 -0.00000 -0.00010 0.00005 -0.00005 0.00529 D86 3.14035 -0.00000 0.00013 0.00000 0.00013 3.14048 D87 -3.14002 -0.00000 -0.00010 0.00001 -0.00009 -3.14011 D88 -0.00501 0.00000 0.00013 -0.00004 0.00009 -0.00492 D89 -3.07797 0.00000 0.00046 0.00008 0.00054 -3.07743 D90 0.06534 0.00000 0.00047 0.00010 0.00056 0.06591 D91 0.06753 0.00000 0.00046 0.00012 0.00058 0.06811 D92 -3.07233 0.00000 0.00046 0.00014 0.00060 -3.07173 D93 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D94 -0.00062 0.00000 -0.00000 0.00001 0.00001 -0.00061 D95 -0.00373 -0.00000 0.00001 -0.00000 0.00001 -0.00373 D96 3.13821 0.00000 0.00000 0.00001 0.00001 3.13822 D97 3.13946 -0.00000 0.00000 -0.00001 -0.00001 3.13946 D98 -0.00248 -0.00000 0.00001 -0.00002 -0.00001 -0.00250 D99 -0.00082 0.00000 -0.00001 0.00001 -0.00000 -0.00083 D100 3.14041 0.00000 -0.00000 -0.00000 -0.00001 3.14041 D101 -3.13854 0.00000 0.00003 0.00003 0.00006 -3.13848 D102 0.00903 0.00000 0.00008 0.00004 0.00011 0.00914 D103 0.00134 0.00000 0.00003 0.00000 0.00003 0.00138 D104 -3.13427 0.00000 0.00008 0.00001 0.00009 -3.13418 D105 3.13900 -0.00000 -0.00003 -0.00003 -0.00005 3.13895 D106 0.00008 0.00000 -0.00004 -0.00000 -0.00004 0.00004 D107 -0.00092 -0.00000 -0.00002 -0.00000 -0.00003 -0.00095 D108 -3.13984 0.00000 -0.00004 0.00002 -0.00002 -3.13986 D109 -0.00089 -0.00000 -0.00001 0.00000 -0.00001 -0.00090 D110 -3.14001 0.00000 0.00000 0.00001 0.00001 -3.14000 D111 3.13478 -0.00000 -0.00006 -0.00001 -0.00006 3.13472 D112 -0.00433 -0.00000 -0.00004 -0.00000 -0.00004 -0.00438 D113 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D114 -3.14065 0.00000 0.00001 0.00000 0.00001 -3.14064 D115 3.13891 -0.00000 0.00002 -0.00003 -0.00001 3.13891 D116 -0.00178 -0.00000 0.00003 -0.00003 0.00000 -0.00178 D117 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 D118 -3.14077 0.00000 -0.00001 0.00001 0.00000 -3.14077 D119 3.13914 -0.00000 -0.00003 -0.00001 -0.00004 3.13910 D120 -0.00163 -0.00000 -0.00002 0.00000 -0.00002 -0.00165 D121 0.00042 0.00000 0.00002 0.00000 0.00002 0.00044 D122 3.14118 -0.00000 0.00001 -0.00001 0.00000 3.14119 D123 3.14113 0.00000 0.00001 0.00000 0.00001 3.14114 D124 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00130 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001942 0.000006 NO RMS Displacement 0.000332 0.000004 NO Predicted change in Energy=-1.349919D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730861 -1.536071 2.593886 2 9 0 -3.553828 -0.958666 1.754240 3 9 0 -6.968674 -0.967733 -1.456653 4 8 0 -0.806916 0.323856 -1.242569 5 7 0 -2.178638 1.995176 0.817264 6 7 0 1.579068 -1.054124 0.211337 7 7 0 -1.961515 2.760191 -0.286363 8 7 0 -3.823030 3.453845 0.815009 9 7 0 8.723720 0.739459 -1.709995 10 6 0 -1.513769 -0.180417 -0.133577 11 6 0 -0.856840 -1.544761 0.238083 12 6 0 -1.372648 0.814310 1.041163 13 6 0 -2.986773 -0.400653 -0.481958 14 6 0 -0.766893 -2.454171 -0.982469 15 6 0 0.496909 -1.363527 0.858622 16 6 0 -3.939617 -0.779043 0.462946 17 6 0 -3.447977 -0.224756 -1.788256 18 6 0 2.662694 -0.927205 1.050424 19 6 0 -5.278977 -0.974721 0.170812 20 6 0 -4.781325 -0.412076 -2.135424 21 6 0 -3.297088 2.415347 1.441646 22 6 0 2.386091 -1.149567 2.380540 23 6 0 -5.677917 -0.784128 -1.144732 24 6 0 3.964186 -0.576007 0.479874 25 6 0 -2.976066 3.616086 -0.229215 26 6 0 5.122309 -0.505604 1.268938 27 6 0 4.067102 -0.298376 -0.891705 28 6 0 6.343574 -0.168371 0.712840 29 6 0 5.284937 0.039518 -1.457545 30 6 0 6.437305 0.108445 -0.660374 31 6 0 7.693254 0.455181 -1.237452 32 1 0 -1.511554 -2.000907 0.990862 33 1 0 -0.321714 1.109502 1.117999 34 1 0 -1.686726 0.376282 1.990057 35 1 0 -0.103674 -2.012312 -1.727112 36 1 0 -1.752800 -2.597274 -1.432590 37 1 0 -0.370285 -3.432700 -0.702609 38 1 0 -1.020715 1.271855 -1.308104 39 1 0 -2.721209 0.061040 -2.541475 40 1 0 -5.983209 -1.262186 0.941374 41 1 0 -5.129726 -0.273570 -3.152219 42 1 0 -3.672806 1.939409 2.337523 43 1 0 3.057163 -1.112130 3.226930 44 1 0 -3.096186 4.390926 -0.973139 45 1 0 5.070032 -0.722820 2.332097 46 1 0 3.169911 -0.351911 -1.499251 47 1 0 7.234605 -0.117676 1.330086 48 1 0 5.356972 0.253853 -2.518987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404198 0.000000 3 F 8.718527 4.687333 0.000000 4 O 4.532381 4.262775 6.299308 0.000000 5 N 4.908286 3.390317 6.074041 2.986276 0.000000 6 N 2.574542 5.360623 8.709394 3.115380 4.877061 7 N 5.831174 4.530940 6.351270 2.860622 1.360288 8 N 6.985813 4.519389 5.882676 4.809095 2.198123 9 N 9.358804 12.869449 15.787017 9.551138 11.261672 10 C 3.783545 2.886410 5.668014 1.408473 2.465634 11 C 2.840894 3.148965 6.368642 2.384649 3.822794 12 C 3.515678 2.899908 6.382026 2.403337 1.447133 13 C 4.956894 2.373502 4.138495 2.419756 2.842720 14 C 3.984531 4.182477 6.395032 2.790463 5.002874 15 C 1.759445 4.168274 7.826370 2.993697 4.294315 16 C 5.189158 1.359610 3.591051 3.733494 3.304978 17 C 6.195596 3.619269 3.613486 2.752081 3.650761 18 C 2.546560 6.256315 9.952402 4.342944 5.659785 19 C 6.504196 2.341719 2.346010 4.866547 4.341693 20 C 7.349417 4.115215 2.356688 4.139409 4.613806 21 C 5.758970 3.398175 5.772859 4.216669 1.348083 22 C 1.713093 5.975896 10.112801 5.049078 5.759339 23 C 7.457554 3.598091 1.340544 4.996383 4.880462 24 C 3.980598 7.634852 11.109951 5.151697 6.667766 25 C 6.946648 5.019587 6.201525 4.070734 2.087668 26 C 4.701294 8.701501 12.402994 6.492409 7.730571 27 C 4.981138 8.094169 11.070481 4.926087 6.869514 28 C 6.075482 9.983368 13.511537 7.429363 8.793176 29 C 6.295727 9.457045 12.294939 6.102274 8.043899 30 C 6.771864 10.334012 13.472657 7.270770 8.943022 31 C 8.192628 11.723738 14.732443 8.501186 10.200377 32 H 2.795386 2.416587 6.069426 3.299886 4.055097 33 H 3.207057 3.889561 7.424676 2.534747 2.079188 34 H 3.141087 2.307328 6.448655 3.350624 2.058698 35 H 4.426543 5.013336 6.949281 2.487370 5.180664 36 H 4.848426 4.010565 5.464552 3.076329 5.131645 37 H 3.959369 4.721429 7.084022 3.820198 5.919627 38 H 5.116444 4.557394 6.357360 0.974016 2.526098 39 H 6.390578 4.492908 4.502907 2.328249 3.913617 40 H 6.919866 2.579684 2.609287 5.837734 5.010047 41 H 8.304103 5.198669 2.595868 4.763441 5.441777 42 H 5.615779 2.958583 5.806030 4.862139 2.132331 43 H 2.447887 6.774774 11.066806 6.080262 6.547934 44 H 7.905647 6.022140 6.629116 4.674870 3.128427 45 H 4.422478 8.646415 12.623195 6.957894 7.888310 46 H 4.909681 7.494132 10.157359 4.041992 6.283473 47 H 6.775524 10.829471 14.499022 8.454559 9.661070 48 H 7.123636 9.956556 12.431507 6.295050 8.423075 6 7 8 9 10 6 N 0.000000 7 N 5.228043 0.000000 8 N 7.061789 2.271434 0.000000 9 N 7.612785 10.967421 13.082983 0.000000 10 C 3.232332 2.978421 4.409122 10.398915 0.000000 11 C 2.484973 4.475261 5.840991 10.039910 1.559206 12 C 3.590583 2.428074 3.608692 10.464756 1.545771 13 C 4.664182 3.328715 4.151939 11.829775 1.529580 14 C 2.981415 5.394557 6.890249 10.039935 2.539370 15 C 1.298375 4.935574 6.470768 8.871345 2.535159 16 C 5.531262 4.123169 4.249103 12.937837 2.568839 17 C 5.473336 3.657206 4.522141 12.210079 2.545799 18 C 1.376379 6.063596 7.830302 6.865400 4.404814 19 C 6.858625 5.016386 4.706056 14.232054 3.860099 20 C 6.809854 4.629647 4.956685 13.560725 3.839008 21 C 6.109647 2.211037 1.322031 12.539587 3.521298 22 C 2.316428 6.426528 7.886410 7.776016 4.740142 23 C 7.387533 5.206787 5.024102 14.493032 4.327474 24 C 2.447345 6.843338 8.774551 5.401771 5.526374 25 C 6.538669 1.328584 1.354279 12.138891 4.069507 26 C 3.738175 7.953926 9.792975 4.836774 6.790458 27 C 2.824565 6.787157 8.902034 4.840536 5.633364 28 C 4.872020 8.862810 10.793087 3.515590 7.902810 29 C 4.208882 7.828461 9.988853 3.518362 6.929911 30 C 5.070888 8.815431 10.892333 2.593757 7.973740 31 C 6.462218 9.971570 12.075983 1.168747 9.294719 32 H 3.325057 4.949931 5.926901 10.934581 2.139755 33 H 3.019319 2.717711 4.224566 9.484427 2.156693 34 H 3.984384 3.307661 3.926312 11.054395 2.202191 35 H 2.739951 5.320161 7.083421 9.246373 2.807768 36 H 4.023077 5.482684 6.778908 10.998555 2.754228 37 H 3.208255 6.407586 7.851694 10.055976 3.494095 38 H 3.804964 2.035732 4.137832 9.767240 1.931763 39 H 5.226274 3.598344 4.898073 11.495129 2.704475 40 H 7.600281 5.819010 5.188766 15.077470 4.722461 41 H 7.545243 5.239694 5.598212 13.965107 4.711266 42 H 6.408127 3.238360 2.152703 13.095653 3.906589 43 H 3.358859 7.247429 8.602473 7.740250 5.749305 44 H 7.273895 2.102007 2.145669 12.392995 4.909795 45 H 4.098075 8.272265 9.941460 5.641471 7.051254 46 H 2.439261 6.122729 8.291007 5.663947 4.881735 47 H 5.840688 9.770550 11.631524 3.492024 8.870191 48 H 4.841283 8.051496 10.277544 3.496466 7.286004 11 12 13 14 15 11 C 0.000000 12 C 2.544840 0.000000 13 C 2.522709 2.530105 0.000000 14 C 1.524750 3.891656 3.065178 0.000000 15 C 1.500183 2.876028 3.854909 2.485219 0.000000 16 C 3.184400 3.076107 1.394250 3.868004 4.492320 17 C 3.544355 3.659543 1.396447 3.578797 4.885170 18 C 3.664477 4.395104 5.877238 4.269232 2.217609 19 C 4.459234 4.383783 2.451502 4.886484 5.829675 20 C 4.724202 4.818070 2.440183 4.649206 6.142419 21 C 4.804771 2.535187 3.424383 5.999201 5.386484 22 C 3.906776 4.447343 6.133713 4.790942 2.435369 23 C 5.072822 5.086106 2.797959 5.189752 6.517484 24 C 4.923336 5.543449 7.019381 5.296136 3.575703 25 C 5.598555 3.469115 4.024697 6.503526 6.167778 26 C 6.155707 6.631630 8.296618 6.599125 4.722152 27 C 5.203374 5.879194 7.066506 5.293694 4.116366 28 C 7.346143 7.785470 9.409404 7.658831 5.969351 29 C 6.565556 7.153131 8.340667 6.562685 5.500762 30 C 7.532919 8.024266 9.439506 7.653183 6.305740 31 C 8.903993 9.354766 10.740867 8.950052 7.712886 32 H 1.096993 2.819090 2.627981 2.157313 2.111318 33 H 2.847055 1.094306 3.455860 4.160518 2.617879 34 H 2.729199 1.091290 2.899070 4.206359 3.012530 35 H 2.155888 4.154928 3.529889 1.090684 2.732699 36 H 2.168335 4.231179 2.692868 1.093206 3.439909 37 H 2.164706 4.699208 4.010986 1.092309 2.733303 38 H 3.217278 2.419144 2.710200 3.748830 3.734049 39 H 3.712197 3.901451 2.127274 3.546284 4.893499 40 H 5.182096 5.057575 3.427352 5.686119 6.481438 41 H 5.600681 5.734420 3.426178 5.338272 6.995275 42 H 4.947399 2.870039 3.727734 6.226573 5.521146 43 H 4.943662 5.302073 7.126796 5.843245 3.496711 44 H 6.458646 4.451986 4.817931 7.230563 7.027048 45 H 6.339424 6.748141 8.540188 6.932072 4.847174 46 H 4.544881 5.333724 6.240354 4.492770 3.705114 47 H 8.288578 8.662383 10.384612 8.650497 6.868113 48 H 7.031920 7.633909 8.613707 6.869935 6.135501 16 17 18 19 20 16 C 0.000000 17 C 2.369991 0.000000 18 C 6.630052 6.774351 0.000000 19 C 1.384745 2.784413 7.990376 0.000000 20 C 2.755841 1.390479 8.113470 2.425479 0.000000 21 C 3.402179 4.174347 6.844319 4.127404 4.795071 22 C 6.620350 7.229833 1.376648 7.979145 8.503509 23 C 2.367771 2.387395 8.625831 1.387852 1.387000 24 C 7.906429 7.759378 1.463814 9.256920 9.129656 25 C 4.552436 4.171975 7.353542 5.151595 4.808189 26 C 9.101807 9.103576 2.505036 10.469609 10.472840 27 C 8.134720 7.568727 2.477833 9.430567 8.936130 28 C 10.304338 10.106094 3.773417 11.663091 11.486313 29 C 9.457840 8.743169 3.755080 10.736690 10.099163 30 C 10.475208 9.954996 4.271662 11.795567 11.327152 31 C 11.821098 11.175541 5.696658 13.126562 12.536890 32 H 2.768960 3.824649 4.310536 3.989865 4.794731 33 H 4.133391 4.472145 3.613784 5.460367 5.726088 34 H 2.956748 4.211757 4.636749 4.247250 5.217052 35 H 4.586040 3.792552 4.067549 5.609142 4.960634 36 H 3.417776 2.937510 5.333955 4.199703 3.800135 37 H 4.597885 4.576212 4.306923 5.558757 5.534834 38 H 3.982811 2.891710 4.895511 5.036575 4.202650 39 H 3.349150 1.084993 6.547119 3.869299 2.152393 40 H 2.153738 3.867111 8.653077 1.082749 3.410850 41 H 3.839438 2.165885 8.877570 3.399474 1.083716 42 H 3.312885 4.664355 7.071963 3.970715 5.173543 43 H 7.530304 8.261741 2.219680 8.879751 9.522962 44 H 5.431602 4.700287 8.095803 5.904522 5.221057 45 H 9.201666 9.475329 2.734911 10.575283 10.821485 46 H 7.387695 6.625415 2.662532 8.634855 7.976872 47 H 11.227314 11.128930 4.651443 12.596356 12.509157 48 H 9.817605 8.848172 4.625444 11.039376 10.167381 21 22 23 24 25 21 C 0.000000 22 C 6.774117 0.000000 23 C 4.753350 8.808479 0.000000 24 C 7.911972 2.536116 9.780225 0.000000 25 C 2.082451 7.633806 5.244049 8.139014 0.000000 26 C 8.913362 3.022786 11.070151 1.403149 9.209585 27 C 8.187802 3.775964 9.760398 1.403174 8.085055 28 C 10.007453 4.405183 12.179736 2.425269 10.102736 29 C 9.364883 4.954606 10.998200 2.424220 9.085417 30 C 10.222460 5.219395 12.157709 2.808016 10.054899 31 C 11.480742 6.620503 13.428801 4.233025 11.173283 32 H 4.784833 4.224644 4.837343 5.681125 5.931609 33 H 3.265398 3.745612 6.115120 4.649418 3.891469 34 H 2.655524 4.366753 5.206059 5.926240 4.133267 35 H 6.312137 4.880170 5.737576 4.845745 6.494089 36 H 5.981005 5.810872 4.333233 6.358220 6.445955 37 H 6.882125 4.723993 5.948223 5.324153 7.529912 38 H 3.748409 5.574559 5.093455 5.608984 3.237718 39 H 4.662579 7.195576 3.377473 7.364026 4.248512 40 H 4.581459 8.492883 2.161847 9.981708 5.848993 41 H 5.629603 9.373703 2.142705 9.797082 5.320868 42 H 1.081793 6.801019 4.854299 8.252383 3.144015 43 H 7.483771 1.080794 9.773466 2.942183 8.408377 44 H 3.126413 8.485257 5.785842 8.753886 1.080847 45 H 8.980518 2.718087 11.296482 2.162216 9.493478 46 H 7.624215 4.037747 8.865469 2.144301 7.425027 47 H 10.832599 5.067183 13.164426 3.410069 10.983178 48 H 9.759683 5.899244 11.168471 3.409059 9.272928 26 27 28 29 30 26 C 0.000000 27 C 2.413458 0.000000 28 C 1.383640 2.788152 0.000000 29 C 2.785195 1.384727 2.423737 0.000000 30 C 2.414231 2.415963 1.403968 1.402920 0.000000 31 C 3.716834 3.719727 2.452364 2.453815 1.425010 32 H 6.805982 6.128953 8.070844 7.506685 8.388105 33 H 5.680558 5.028194 6.798763 6.262015 7.060387 34 H 6.903672 6.470413 8.149457 7.784822 8.549643 35 H 6.209459 4.585941 7.135860 5.772331 6.958444 36 H 7.677269 6.280824 8.720878 7.515520 8.659968 37 H 6.528666 5.436005 7.598371 6.678904 7.673641 38 H 6.894726 5.340871 7.771179 6.426682 7.575958 39 H 8.738484 6.995147 9.633976 8.079217 9.349822 40 H 11.136078 10.261475 12.377328 11.593980 12.598150 41 H 11.167125 9.470596 12.107286 10.556286 11.838557 42 H 9.190974 8.679964 10.363890 9.912280 10.702998 43 H 2.909714 4.318023 4.244035 5.313528 5.293987 44 H 9.825811 8.562060 10.617852 9.455825 10.455855 45 H 1.086381 3.402781 2.133381 3.871528 3.393422 46 H 3.390921 1.084864 3.872876 2.151347 3.404630 47 H 2.148493 3.873252 1.085126 3.405407 2.156095 48 H 3.870428 2.148666 3.405343 1.085259 2.154694 31 32 33 34 35 31 C 0.000000 32 H 9.783979 0.000000 33 H 8.379499 3.332645 0.000000 34 H 9.920033 2.584589 1.778020 0.000000 35 H 8.192703 3.060986 4.229411 4.693482 0.000000 36 H 9.928922 2.507384 4.721621 4.534414 1.774412 37 H 8.967850 2.494067 4.893728 4.846834 1.771493 38 H 8.752440 4.029533 2.530008 3.481880 3.435445 39 H 10.503183 4.265242 4.499844 4.658788 3.437072 40 H 13.955009 4.532533 6.140735 4.716362 6.500187 41 H 12.985617 5.765413 6.577586 6.222504 5.505938 42 H 12.007110 4.691545 3.661393 2.551199 6.698959 43 H 6.624237 5.163632 4.560707 5.123447 5.945061 44 H 11.487905 6.871964 4.778943 5.185024 7.108098 45 H 4.583738 6.837374 5.822574 6.854108 6.701284 46 H 4.602236 5.553013 4.601866 6.024322 3.677664 47 H 2.670350 8.953040 7.658257 8.959336 8.172297 48 H 2.672280 8.036145 6.797593 8.364218 5.965000 36 37 38 39 40 36 H 0.000000 37 H 1.772612 0.000000 38 H 3.939746 4.787746 0.000000 39 H 3.038762 4.595050 2.424655 0.000000 40 H 5.031355 6.238487 6.008982 4.951950 0.000000 41 H 4.445262 6.215542 4.761625 2.507175 4.296894 42 H 6.203360 7.000614 4.557391 5.313984 4.187769 43 H 6.859484 5.707339 6.548207 8.248661 9.326018 44 H 7.130970 8.289321 3.761434 4.620412 6.630079 45 H 8.014829 6.793375 7.370685 9.223317 11.153437 46 H 5.411024 4.760135 4.498277 5.996837 9.516557 47 H 9.723900 8.541404 8.777309 10.683593 13.272965 48 H 7.736797 7.049210 6.570956 8.080513 11.952915 41 42 43 44 45 41 H 0.000000 42 H 6.095667 0.000000 43 H 10.412583 7.442810 0.000000 44 H 5.535450 4.159676 9.262176 0.000000 45 H 11.589419 9.139186 2.236947 10.186369 0.000000 46 H 8.463003 8.172745 4.788260 7.876247 4.292699 47 H 13.152644 11.145320 4.694463 11.504676 2.460813 48 H 10.519030 10.390557 6.338027 9.537342 4.956736 46 47 48 46 H 0.000000 47 H 4.957999 0.000000 48 H 2.487980 4.298709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910798 0.0614898 0.0598789 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1387350461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1342340932 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= -0.000005 0.000035 -0.000016 Rot= 1.000000 0.000016 0.000001 -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. SCF Done: E(RM06L) = -1795.27657686 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001374 -0.000003243 0.000008141 2 9 -0.000000906 -0.000002178 -0.000006320 3 9 0.000001026 0.000002814 -0.000004432 4 8 0.000005805 0.000005303 -0.000005821 5 7 -0.000000183 -0.000001051 -0.000004850 6 7 -0.000010542 -0.000010032 0.000003770 7 7 0.000001918 -0.000000161 0.000006294 8 7 -0.000002282 0.000000353 0.000004615 9 7 0.000000829 0.000003953 0.000004158 10 6 -0.000003200 0.000004256 0.000008862 11 6 0.000010552 -0.000020737 -0.000010202 12 6 0.000000199 0.000003346 0.000003260 13 6 0.000001412 0.000004781 -0.000006373 14 6 -0.000006470 0.000002285 -0.000012689 15 6 -0.000006648 0.000008793 0.000002008 16 6 0.000002956 -0.000000926 0.000003710 17 6 0.000003688 0.000004847 -0.000002107 18 6 0.000007754 0.000001156 0.000003887 19 6 -0.000003037 -0.000000837 -0.000005410 20 6 -0.000002411 0.000001421 -0.000001507 21 6 -0.000000895 -0.000001636 0.000005551 22 6 -0.000001470 -0.000000601 -0.000006078 23 6 0.000001372 0.000002378 -0.000003842 24 6 0.000000883 -0.000001195 0.000004634 25 6 -0.000002059 0.000000497 0.000004344 26 6 -0.000001522 -0.000003678 -0.000000093 27 6 -0.000001575 0.000002669 -0.000005919 28 6 0.000000815 0.000000163 0.000000053 29 6 0.000001530 0.000002789 0.000003364 30 6 0.000000039 0.000002200 0.000002607 31 6 0.000001490 -0.000001200 0.000007293 32 1 -0.000000540 -0.000004685 -0.000011182 33 1 -0.000000573 -0.000001439 0.000004134 34 1 -0.000001448 -0.000003390 0.000001367 35 1 0.000001272 0.000001675 -0.000002238 36 1 0.000001218 0.000001909 -0.000002114 37 1 0.000001229 0.000001830 -0.000004942 38 1 -0.000003621 0.000001238 0.000001101 39 1 0.000001223 0.000004092 -0.000000569 40 1 0.000000403 -0.000000960 -0.000004367 41 1 0.000002530 0.000006058 -0.000002211 42 1 0.000000097 -0.000004173 0.000000914 43 1 0.000000894 -0.000007166 -0.000000250 44 1 0.000001524 0.000001030 0.000006975 45 1 -0.000002752 -0.000006182 0.000002476 46 1 0.000001240 0.000002723 0.000003170 47 1 -0.000000538 -0.000002764 0.000003689 48 1 0.000000148 0.000003677 0.000003141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020737 RMS 0.000004435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020810 RMS 0.000002881 Search for a local minimum. Step number 10 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 DE= -1.75D-08 DEPred=-1.35D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.43D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00155 0.00262 0.00458 0.00509 0.00808 Eigenvalues --- 0.00943 0.01140 0.01438 0.01509 0.01663 Eigenvalues --- 0.01724 0.01759 0.01806 0.01867 0.01919 Eigenvalues --- 0.02030 0.02044 0.02118 0.02126 0.02157 Eigenvalues --- 0.02170 0.02173 0.02178 0.02199 0.02207 Eigenvalues --- 0.02214 0.02231 0.02235 0.02253 0.02257 Eigenvalues --- 0.02264 0.02272 0.02434 0.02486 0.02499 Eigenvalues --- 0.02719 0.02843 0.04020 0.04856 0.04901 Eigenvalues --- 0.05090 0.05445 0.05662 0.05717 0.05953 Eigenvalues --- 0.06213 0.07258 0.08074 0.09273 0.12775 Eigenvalues --- 0.15965 0.15984 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16021 0.16030 0.16109 0.16197 0.17158 Eigenvalues --- 0.17714 0.19160 0.19525 0.22013 0.22414 Eigenvalues --- 0.22450 0.22965 0.23277 0.23509 0.23728 Eigenvalues --- 0.24019 0.24027 0.24660 0.24833 0.24995 Eigenvalues --- 0.25000 0.25012 0.25092 0.25387 0.25740 Eigenvalues --- 0.27891 0.28631 0.29006 0.30004 0.30347 Eigenvalues --- 0.30881 0.32484 0.33200 0.33876 0.34321 Eigenvalues --- 0.34458 0.34512 0.34596 0.34895 0.35213 Eigenvalues --- 0.35266 0.35366 0.35382 0.35455 0.35515 Eigenvalues --- 0.35552 0.35665 0.35831 0.35901 0.35937 Eigenvalues --- 0.36752 0.39515 0.41439 0.41716 0.42299 Eigenvalues --- 0.42965 0.43548 0.44352 0.45075 0.45144 Eigenvalues --- 0.46695 0.46786 0.47084 0.47092 0.47290 Eigenvalues --- 0.47609 0.48043 0.48389 0.49011 0.50637 Eigenvalues --- 0.52824 0.53114 0.54362 0.57086 0.57390 Eigenvalues --- 0.60552 0.64761 1.22238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.26161204D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073736 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32487 0.00001 0.00001 0.00002 0.00003 3.32490 R2 3.23728 0.00001 0.00003 -0.00000 0.00003 3.23730 R3 2.56929 -0.00000 0.00000 -0.00000 -0.00000 2.56929 R4 2.53326 -0.00000 -0.00000 0.00000 -0.00000 2.53326 R5 2.66163 0.00001 0.00002 0.00000 0.00002 2.66165 R6 1.84062 0.00000 -0.00000 0.00000 0.00000 1.84063 R7 2.57057 -0.00000 -0.00001 -0.00000 -0.00001 2.57056 R8 2.73469 0.00000 0.00000 -0.00000 0.00000 2.73469 R9 2.54751 0.00000 -0.00000 -0.00000 -0.00000 2.54750 R10 2.45357 -0.00001 -0.00001 -0.00001 -0.00002 2.45355 R11 2.60098 0.00000 -0.00002 0.00000 -0.00002 2.60096 R12 2.51066 0.00000 0.00000 0.00000 0.00001 2.51066 R13 2.49828 0.00000 0.00001 -0.00000 0.00001 2.49828 R14 2.55922 0.00000 0.00000 -0.00000 0.00000 2.55922 R15 2.20861 0.00000 0.00000 -0.00000 0.00000 2.20861 R16 2.94647 0.00001 -0.00004 0.00005 0.00001 2.94648 R17 2.92108 0.00001 0.00003 -0.00001 0.00002 2.92111 R18 2.89049 -0.00000 0.00002 -0.00003 -0.00000 2.89049 R19 2.88136 0.00000 0.00003 -0.00001 0.00002 2.88138 R20 2.83494 0.00000 0.00002 -0.00001 0.00001 2.83495 R21 2.07302 -0.00000 -0.00001 -0.00000 -0.00001 2.07301 R22 2.06794 0.00000 0.00001 -0.00001 0.00000 2.06794 R23 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R24 2.63475 -0.00000 -0.00000 0.00000 -0.00000 2.63475 R25 2.63890 -0.00000 0.00001 -0.00001 0.00000 2.63890 R26 2.06109 -0.00000 -0.00000 0.00000 -0.00000 2.06109 R27 2.06586 -0.00000 -0.00000 -0.00001 -0.00001 2.06585 R28 2.06416 0.00000 -0.00001 0.00000 -0.00000 2.06416 R29 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R30 2.62762 0.00000 0.00000 -0.00000 0.00000 2.62762 R31 2.05034 -0.00000 -0.00001 0.00001 -0.00000 2.05034 R32 2.60149 -0.00000 0.00001 -0.00001 0.00000 2.60149 R33 2.76621 0.00000 0.00001 -0.00001 -0.00000 2.76620 R34 2.62266 -0.00000 -0.00001 0.00000 -0.00000 2.62266 R35 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R36 2.62105 -0.00000 0.00000 -0.00000 0.00000 2.62105 R37 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R38 2.04429 -0.00000 -0.00000 -0.00000 -0.00000 2.04429 R39 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04241 R40 2.65157 -0.00000 -0.00000 -0.00000 -0.00001 2.65156 R41 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R42 2.04250 -0.00000 -0.00001 0.00000 -0.00000 2.04250 R43 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R44 2.05296 0.00000 0.00001 0.00000 0.00001 2.05297 R45 2.61676 0.00000 0.00001 -0.00000 0.00000 2.61676 R46 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R47 2.65312 -0.00000 0.00001 -0.00000 0.00000 2.65312 R48 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R49 2.65113 0.00000 -0.00000 0.00000 0.00000 2.65114 R50 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R51 2.69288 -0.00000 -0.00000 0.00000 0.00000 2.69288 A1 1.55432 -0.00000 -0.00000 -0.00001 -0.00001 1.55431 A2 1.86636 -0.00000 -0.00003 -0.00000 -0.00003 1.86633 A3 2.08925 0.00000 0.00001 0.00001 0.00002 2.08927 A4 1.91019 0.00000 0.00001 -0.00000 0.00001 1.91020 A5 2.27150 -0.00000 0.00001 -0.00000 0.00001 2.27151 A6 1.95438 0.00001 0.00003 -0.00000 0.00002 1.95440 A7 1.77779 -0.00000 -0.00000 0.00000 -0.00000 1.77779 A8 1.78317 -0.00000 0.00000 -0.00000 0.00000 1.78317 A9 1.86452 -0.00000 -0.00003 0.00002 -0.00001 1.86451 A10 1.89881 -0.00000 -0.00004 0.00002 -0.00002 1.89879 A11 1.93426 -0.00000 0.00005 -0.00007 -0.00002 1.93424 A12 1.92141 0.00001 0.00002 0.00003 0.00006 1.92147 A13 1.91138 -0.00000 -0.00001 0.00001 -0.00000 1.91138 A14 1.93228 -0.00000 0.00001 -0.00002 -0.00001 1.93228 A15 1.93471 0.00000 -0.00001 0.00001 0.00000 1.93472 A16 1.95313 -0.00001 -0.00009 0.00002 -0.00007 1.95306 A17 1.85039 0.00000 0.00007 -0.00002 0.00005 1.85043 A18 1.92830 0.00001 0.00002 -0.00000 0.00002 1.92832 A19 1.91401 -0.00000 -0.00003 -0.00001 -0.00003 1.91398 A20 1.88069 0.00000 0.00003 -0.00000 0.00003 1.88072 A21 1.93551 -0.00000 -0.00001 -0.00001 -0.00002 1.93549 A22 1.90247 0.00000 -0.00000 0.00001 0.00001 1.90248 A23 1.87734 0.00000 -0.00001 -0.00000 -0.00001 1.87733 A24 1.89086 0.00000 0.00004 -0.00001 0.00003 1.89089 A25 1.95652 0.00000 -0.00001 0.00001 0.00000 1.95653 A26 1.90035 -0.00000 -0.00001 0.00000 -0.00001 1.90034 A27 2.14462 -0.00001 -0.00002 0.00001 -0.00001 2.14462 A28 2.10944 0.00000 0.00002 -0.00002 -0.00000 2.10944 A29 2.02911 0.00000 -0.00000 0.00001 0.00001 2.02912 A30 1.91853 0.00000 -0.00001 0.00002 0.00001 1.91853 A31 1.93315 -0.00000 0.00004 -0.00003 0.00001 1.93315 A32 1.92904 -0.00000 -0.00002 -0.00000 -0.00003 1.92901 A33 1.89686 0.00000 0.00001 0.00002 0.00003 1.89688 A34 1.89342 -0.00000 -0.00002 0.00000 -0.00002 1.89340 A35 1.89197 0.00000 0.00001 0.00000 0.00001 1.89197 A36 1.98693 -0.00000 -0.00001 0.00000 -0.00001 1.98692 A37 2.11309 0.00002 0.00003 0.00004 0.00007 2.11316 A38 2.18302 -0.00002 -0.00003 -0.00004 -0.00006 2.18296 A39 2.07784 -0.00000 -0.00001 0.00001 0.00000 2.07785 A40 2.04446 0.00000 -0.00000 0.00000 0.00000 2.04446 A41 2.16083 -0.00000 0.00001 -0.00001 -0.00000 2.16082 A42 2.13328 -0.00000 -0.00001 -0.00000 -0.00001 2.13327 A43 2.05032 0.00000 0.00000 -0.00000 0.00000 2.05032 A44 2.09957 0.00000 0.00000 0.00000 0.00001 2.09957 A45 1.99978 -0.00000 -0.00001 0.00000 -0.00000 1.99977 A46 2.07659 -0.00000 -0.00001 -0.00001 -0.00001 2.07658 A47 2.20681 0.00001 0.00002 0.00000 0.00002 2.20682 A48 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A49 2.11352 -0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A51 2.06879 0.00000 0.00000 -0.00000 0.00000 2.06880 A52 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12388 A53 2.09051 0.00000 -0.00000 0.00001 0.00000 2.09051 A54 1.93410 0.00000 -0.00001 0.00001 -0.00001 1.93409 A55 2.13482 -0.00000 0.00000 -0.00001 -0.00001 2.13481 A56 2.21425 0.00000 0.00001 0.00000 0.00001 2.21426 A57 1.92934 0.00000 -0.00000 0.00000 -0.00000 1.92934 A58 2.10624 0.00000 0.00004 -0.00001 0.00004 2.10627 A59 2.24759 -0.00000 -0.00004 0.00000 -0.00003 2.24756 A60 2.06977 -0.00000 -0.00000 0.00000 0.00000 2.06977 A61 2.08628 -0.00000 0.00000 -0.00000 -0.00000 2.08628 A62 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A63 2.12551 0.00000 0.00000 -0.00000 0.00000 2.12551 A64 2.08711 -0.00000 -0.00001 -0.00000 -0.00001 2.08710 A65 2.07057 0.00000 0.00000 0.00001 0.00001 2.07058 A66 2.01924 0.00000 -0.00000 0.00000 -0.00000 2.01924 A67 2.11424 -0.00000 -0.00000 -0.00000 -0.00000 2.11424 A68 2.14967 0.00000 0.00000 0.00000 0.00001 2.14967 A69 2.11149 -0.00000 -0.00001 -0.00000 -0.00001 2.11148 A70 2.09507 -0.00000 -0.00001 -0.00001 -0.00002 2.09505 A71 2.07662 0.00000 0.00001 0.00001 0.00002 2.07664 A72 2.10856 -0.00000 0.00000 -0.00001 -0.00000 2.10855 A73 2.06802 -0.00000 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Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004912 0.000006 NO RMS Displacement 0.000737 0.000004 NO Predicted change in Energy=-1.630811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730783 -1.535227 2.594248 2 9 0 -3.553996 -0.958381 1.754275 3 9 0 -6.968497 -0.968144 -1.456982 4 8 0 -0.806858 0.323846 -1.242438 5 7 0 -2.178826 1.995219 0.817136 6 7 0 1.579090 -1.054212 0.211549 7 7 0 -1.961762 2.760072 -0.286609 8 7 0 -3.823024 3.454102 0.814955 9 7 0 8.723473 0.739427 -1.710470 10 6 0 -1.513766 -0.180416 -0.133460 11 6 0 -0.856800 -1.544729 0.238276 12 6 0 -1.372794 0.814416 1.041222 13 6 0 -2.986731 -0.400730 -0.481958 14 6 0 -0.766706 -2.454161 -0.982259 15 6 0 0.496896 -1.363323 0.858896 16 6 0 -3.939657 -0.778992 0.462912 17 6 0 -3.447791 -0.225099 -1.788344 18 6 0 2.662699 -0.927039 1.050605 19 6 0 -5.278981 -0.974772 0.170669 20 6 0 -4.781092 -0.412554 -2.135621 21 6 0 -3.297101 2.415633 1.441662 22 6 0 2.386061 -1.148925 2.380793 23 6 0 -5.677780 -0.784445 -1.144954 24 6 0 3.964193 -0.576033 0.479943 25 6 0 -2.976210 3.616090 -0.229430 26 6 0 5.122618 -0.507011 1.268679 27 6 0 4.066784 -0.297165 -0.891410 28 6 0 6.343857 -0.169813 0.712499 29 6 0 5.284594 0.040692 -1.457332 30 6 0 6.437257 0.108314 -0.660473 31 6 0 7.693186 0.454994 -1.237628 32 1 0 -1.511527 -2.000938 0.990997 33 1 0 -0.321883 1.109670 1.118167 34 1 0 -1.686961 0.376459 1.990120 35 1 0 -0.103557 -2.012222 -1.726916 36 1 0 -1.752589 -2.597469 -1.432359 37 1 0 -0.369908 -3.432598 -0.702354 38 1 0 -1.020962 1.271763 -1.308188 39 1 0 -2.720948 0.060577 -2.541535 40 1 0 -5.983284 -1.262117 0.941210 41 1 0 -5.129386 -0.274254 -3.152480 42 1 0 -3.672746 1.939835 2.337641 43 1 0 3.057108 -1.111031 3.227184 44 1 0 -3.096355 4.390831 -0.973451 45 1 0 5.070604 -0.725420 2.331610 46 1 0 3.169367 -0.349703 -1.498708 47 1 0 7.235133 -0.120213 1.329480 48 1 0 5.356371 0.256011 -2.518591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404274 0.000000 3 F 8.718541 4.687332 0.000000 4 O 4.532180 4.262765 6.299290 0.000000 5 N 4.907953 3.390144 6.074050 2.986239 0.000000 6 N 2.574539 5.360761 8.709342 3.115425 4.877263 7 N 5.830843 4.530708 6.351123 2.860526 1.360283 8 N 6.985445 4.519370 5.883193 4.809223 2.198120 9 N 9.358832 12.869470 15.786639 9.550862 11.261701 10 C 3.783372 2.886401 5.668008 1.408486 2.465629 11 C 2.840970 3.149115 6.368610 2.384656 3.822835 12 C 3.515359 2.899810 6.382040 2.403340 1.447135 13 C 4.956817 2.373501 4.138489 2.419749 2.842697 14 C 3.984760 4.182698 6.394983 2.790453 5.002888 15 C 1.759460 4.168382 7.826337 2.993647 4.294303 16 C 5.189170 1.359608 3.591051 3.733483 3.304882 17 C 6.195483 3.619272 3.613487 2.752068 3.650837 18 C 2.546571 6.256471 9.952367 4.342878 5.659899 19 C 6.504237 2.341720 2.346008 4.866535 4.341627 20 C 7.349341 4.115213 2.356687 4.139395 4.613884 21 C 5.758610 3.398190 5.773321 4.216785 1.348080 22 C 1.713108 5.976044 10.112811 5.048920 5.759241 23 C 7.457545 3.598089 1.340544 4.996368 4.880472 24 C 3.980613 7.635003 11.109867 5.151632 6.667962 25 C 6.946296 5.019433 6.201648 4.070767 2.087665 26 C 4.701338 8.701906 12.403102 6.492667 7.731502 27 C 4.981116 8.094019 11.070118 4.925573 6.868901 28 C 6.075520 9.983718 13.511578 7.429550 8.794000 29 C 6.295714 9.456915 12.294552 6.101815 8.043383 30 C 6.771874 10.334117 13.472469 7.270650 8.943189 31 C 8.192638 11.723831 14.732223 8.501058 10.200538 32 H 2.795577 2.416857 6.069414 3.299911 4.055217 33 H 3.206618 3.889476 7.424701 2.534793 2.079195 34 H 3.140859 2.307215 6.448651 3.350639 2.058691 35 H 4.426748 5.013462 6.949127 2.487281 5.180591 36 H 4.848614 4.010775 5.464522 3.076453 5.131734 37 H 3.959687 4.721778 7.084093 3.820143 5.919648 38 H 5.116328 4.557245 6.357082 0.974017 2.526072 39 H 6.390407 4.492909 4.502910 2.328240 3.913746 40 H 6.919957 2.579684 2.609289 5.837720 5.009943 41 H 8.304005 5.198666 2.595867 4.763426 5.441889 42 H 5.615422 2.958728 5.806676 4.862273 2.132324 43 H 2.447926 6.774914 11.066824 6.080019 6.547681 44 H 7.905291 6.021960 6.629170 4.674881 3.128421 45 H 4.422535 8.647040 12.623482 6.958401 7.889850 46 H 4.909628 7.493730 10.156795 4.041003 6.282114 47 H 6.775580 10.829972 14.499189 8.454915 9.662307 48 H 7.123603 9.956243 12.430927 6.294328 8.422061 6 7 8 9 10 6 N 0.000000 7 N 5.228246 0.000000 8 N 7.061999 2.271435 0.000000 9 N 7.612720 10.967435 13.082882 0.000000 10 C 3.232385 2.978360 4.409295 10.398757 0.000000 11 C 2.484930 4.475238 5.841178 10.039751 1.559212 12 C 3.590786 2.428085 3.608707 10.464799 1.545782 13 C 4.664194 3.328572 4.152241 11.829542 1.529579 14 C 2.981241 5.394470 6.890474 10.039562 2.539384 15 C 1.298365 4.935542 6.470798 8.871289 2.535114 16 C 5.531319 4.122963 4.249309 12.937698 2.568832 17 C 5.473256 3.657149 4.522664 12.209670 2.545797 18 C 1.376370 6.063709 7.830359 6.865393 4.404806 19 C 6.858653 5.016184 4.706362 14.231861 3.860095 20 C 6.809761 4.629581 4.957300 13.560276 3.839004 21 C 6.109847 2.211038 1.322035 12.539529 3.521472 22 C 2.316417 6.426419 7.886218 7.776059 4.740056 23 C 7.387492 5.206644 5.024604 14.492690 4.327468 24 C 2.447326 6.843548 8.774678 5.401767 5.526375 25 C 6.538879 1.328586 1.354279 12.138833 4.069572 26 C 3.738120 7.954948 9.793916 4.836848 6.790748 27 C 2.824582 6.786447 8.901279 4.840468 5.632998 28 C 4.871973 8.863733 10.793921 3.515688 7.903038 29 C 4.208889 7.827854 9.988161 3.518266 6.929591 30 C 5.070866 8.815618 10.892408 2.593758 7.973699 31 C 6.462197 9.971753 12.076044 1.168748 9.294671 32 H 3.325017 4.949970 5.927181 10.934475 2.139792 33 H 3.019609 2.717798 4.224486 9.484552 2.156729 34 H 3.984623 3.307661 3.926279 11.054557 2.202204 35 H 2.739842 5.319981 7.083519 9.245988 2.807722 36 H 4.022954 5.482677 6.779280 10.998186 2.754327 37 H 3.207886 6.407496 7.851935 10.055430 3.494101 38 H 3.805264 2.035631 4.137861 9.767253 1.931752 39 H 5.226141 3.598378 4.898633 11.494619 2.704475 40 H 7.600337 5.818778 5.188968 15.077343 4.722454 41 H 7.545109 5.239674 5.598907 13.964550 4.711262 42 H 6.408304 3.238356 2.152711 13.095588 3.906789 43 H 3.358842 7.247154 8.602064 7.740304 5.749162 44 H 7.274098 2.102006 2.145671 12.392913 4.909834 45 H 4.097979 8.273929 9.943101 5.641599 7.051775 46 H 2.439322 6.121141 8.289481 5.663845 4.881014 47 H 5.840629 9.771933 11.632855 3.492196 8.870573 48 H 4.841302 8.050288 10.276264 3.496302 7.285472 11 12 13 14 15 11 C 0.000000 12 C 2.544904 0.000000 13 C 2.522712 2.530109 0.000000 14 C 1.524759 3.891711 3.065189 0.000000 15 C 1.500190 2.876027 3.854884 2.485251 0.000000 16 C 3.184466 3.076065 1.394249 3.868116 4.492354 17 C 3.544269 3.659596 1.396447 3.578645 4.885078 18 C 3.664463 4.395219 5.877227 4.269128 2.217611 19 C 4.459272 4.383760 2.451501 4.886559 5.829699 20 C 4.724116 4.818120 2.440179 4.649053 6.142333 21 C 4.804963 2.535193 3.424696 5.999432 5.386514 22 C 3.906812 4.447263 6.133680 4.791002 2.435381 23 C 5.072791 5.086121 2.797954 5.189707 6.517449 24 C 4.923286 5.543628 7.019353 5.295924 3.575693 25 C 5.598634 3.469132 4.024764 6.503584 6.167778 26 C 6.155650 6.632366 8.296840 6.598656 4.722128 27 C 5.203296 5.878749 7.066148 5.293724 4.116354 28 C 7.346069 7.786107 9.409565 7.658365 5.969326 29 C 6.565468 7.152778 8.340325 6.562639 5.500748 30 C 7.532832 8.024415 9.439414 7.652902 6.305718 31 C 8.903901 9.354910 10.740760 8.949759 7.712865 32 H 1.096988 2.819218 2.628020 2.157292 2.111342 33 H 2.847135 1.094307 3.455882 4.160595 2.617884 34 H 2.729302 1.091291 2.899068 4.206461 3.012597 35 H 2.155900 4.154929 3.529804 1.090684 2.732771 36 H 2.168346 4.231289 2.692959 1.093203 3.439935 37 H 2.164694 4.699252 4.011054 1.092307 2.733267 38 H 3.217317 2.419231 2.710006 3.748784 3.734143 39 H 3.712062 3.901530 2.127275 3.546027 4.893357 40 H 5.182164 5.057530 3.427350 5.686245 6.481493 41 H 5.600565 5.734485 3.426172 5.338054 6.995160 42 H 4.947633 2.870027 3.728137 6.226877 5.521183 43 H 4.943717 5.301868 7.126728 5.843369 3.496730 44 H 6.458697 4.452001 4.817950 7.230578 7.027037 45 H 6.339355 6.749338 8.540622 6.931412 4.847124 46 H 4.544801 5.332695 6.239705 4.493121 3.705107 47 H 8.288507 8.663315 10.384917 8.649907 6.868086 48 H 7.031818 7.633200 8.613160 6.870038 6.135483 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630113 6.774247 0.000000 19 C 1.384748 2.784420 7.990422 0.000000 20 C 2.755841 1.390479 8.113368 2.425480 0.000000 21 C 3.402419 4.174819 6.844384 4.127725 4.795604 22 C 6.620409 7.229728 1.376649 7.979213 8.503429 23 C 2.367770 2.387398 8.625798 1.387850 1.387002 24 C 7.906473 7.759238 1.463812 9.256938 9.129507 25 C 4.552396 4.172210 7.353626 5.151586 4.808444 26 C 9.102090 9.103668 2.505031 10.469846 10.472900 27 C 8.134460 7.568258 2.477826 9.430297 8.935675 28 C 10.304564 10.106119 3.773411 11.663272 11.486305 29 C 9.457591 8.742698 3.755075 10.736418 10.098690 30 C 10.475192 9.954769 4.271655 11.795512 11.326902 31 C 11.821066 11.175293 5.696651 13.126487 12.536612 32 H 2.769087 3.824586 4.310565 3.989946 4.794659 33 H 4.133363 4.472215 3.613928 5.460354 5.726154 34 H 2.956699 4.211791 4.636953 4.247215 5.217080 35 H 4.586051 3.792292 4.067483 5.609113 4.960374 36 H 3.417920 2.937443 5.333874 4.199796 3.800034 37 H 4.598105 4.576110 4.306669 5.558964 5.534750 38 H 3.982608 2.891477 4.895712 5.036334 4.202397 39 H 3.349153 1.084993 6.546946 3.869306 2.152397 40 H 2.153739 3.867116 8.653164 1.082748 3.410851 41 H 3.839436 2.165882 8.877423 3.399473 1.083715 42 H 3.313287 4.664900 7.072007 3.971233 5.174189 43 H 7.530350 8.261604 2.219664 8.879822 9.522863 44 H 5.431516 4.700465 8.095879 5.904452 5.221253 45 H 9.202157 9.475620 2.734892 10.575715 10.821735 46 H 7.387182 6.624665 2.662522 8.634356 7.976177 47 H 11.227683 11.129092 4.651440 12.596673 12.509279 48 H 9.817164 8.847485 4.625434 11.038916 10.166700 21 22 23 24 25 21 C 0.000000 22 C 6.773947 0.000000 23 C 4.753811 8.808477 0.000000 24 C 7.912102 2.536126 9.780152 0.000000 25 C 2.082455 7.633648 5.244175 8.139184 0.000000 26 C 8.914226 3.022845 11.070284 1.403145 9.210609 27 C 8.187142 3.775929 9.760034 1.403176 8.084279 28 C 10.008210 4.405226 12.179805 2.425262 10.103660 29 C 9.364294 4.954582 10.997822 2.424221 9.084719 30 C 10.222544 5.219400 12.157543 2.808011 10.055032 31 C 11.480815 6.620507 13.428609 4.233020 11.173407 32 H 4.785130 4.224766 4.837335 5.681112 5.931757 33 H 3.265288 3.745455 6.115147 4.649664 3.891479 34 H 2.655482 4.366798 5.206056 5.926501 4.133253 35 H 6.312251 4.880241 5.737428 4.845560 6.494036 36 H 5.981363 5.810923 4.333218 6.358042 6.446131 37 H 6.882374 4.724016 5.948286 5.323741 7.529972 38 H 3.748456 5.574596 5.093190 5.609237 3.237682 39 H 4.663057 7.195397 3.377478 7.363811 4.248842 40 H 4.581689 8.493005 2.161847 9.981772 5.848913 41 H 5.630178 9.373585 2.142706 9.796874 5.321199 42 H 1.081791 6.800841 4.854928 8.252483 3.144018 43 H 7.483409 1.080795 9.773460 2.942168 8.408019 44 H 3.126416 8.485089 5.785901 8.754053 1.080845 45 H 8.982021 2.718188 11.296802 2.162205 9.495202 46 H 7.622864 4.037678 8.864883 2.144303 7.423389 47 H 10.833792 5.067249 13.164625 3.410064 10.984612 48 H 9.758593 5.899199 11.167897 3.409057 9.271586 26 27 28 29 30 26 C 0.000000 27 C 2.413464 0.000000 28 C 1.383642 2.788154 0.000000 29 C 2.785202 1.384730 2.423740 0.000000 30 C 2.414235 2.415965 1.403969 1.402921 0.000000 31 C 3.716834 3.719731 2.452360 2.453820 1.425010 32 H 6.805938 6.128936 8.070789 7.506652 8.388054 33 H 5.681453 5.027722 6.799539 6.261669 7.060613 34 H 6.904445 6.470129 8.150139 7.784616 8.549881 35 H 6.209038 4.585983 7.135430 5.772288 6.958177 36 H 7.676854 6.280854 8.720457 7.515482 8.659714 37 H 6.527777 5.436076 7.597514 6.678858 7.673155 38 H 6.895496 5.340450 7.771865 6.426339 7.576159 39 H 8.738502 6.994584 9.633925 8.078651 9.349513 40 H 11.136358 10.261262 12.377554 11.593765 12.598147 41 H 11.167113 9.470085 12.107199 10.555743 11.838230 42 H 9.191744 8.679359 10.364557 9.911736 10.703052 43 H 2.909795 4.317944 4.244084 5.313459 5.293966 44 H 9.826878 8.561227 10.618828 9.455060 10.455988 45 H 1.086384 3.402781 2.133400 3.871537 3.393437 46 H 3.390924 1.084863 3.872878 2.151350 3.404633 47 H 2.148495 3.873255 1.085127 3.405409 2.156095 48 H 3.870434 2.148664 3.405349 1.085258 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783921 0.000000 33 H 8.379720 3.332763 0.000000 34 H 9.920267 2.584771 1.778015 0.000000 35 H 8.192421 3.060973 4.229465 4.693541 0.000000 36 H 9.928652 2.507312 4.721756 4.534525 1.774425 37 H 8.967351 2.494069 4.893752 4.846954 1.771479 38 H 8.752627 4.029575 2.530254 3.481948 3.435334 39 H 10.502853 4.265129 4.499947 4.658842 3.436690 40 H 13.954986 4.532653 6.140696 4.716305 6.500211 41 H 12.985254 5.765305 6.577671 6.222544 5.505609 42 H 12.007153 4.691909 3.661226 2.551129 6.699141 43 H 6.624213 5.163806 4.560378 5.123392 5.945171 44 H 11.488029 6.872078 4.778972 5.185010 7.107999 45 H 4.583752 6.837297 5.823995 6.855321 6.700704 46 H 4.602243 5.553014 4.600720 6.023549 3.678053 47 H 2.670341 8.952975 7.659358 8.960295 8.171758 48 H 2.672296 8.036109 6.796861 8.363702 5.965102 36 37 38 39 40 36 H 0.000000 37 H 1.772612 0.000000 38 H 3.939753 4.787684 0.000000 39 H 3.038618 4.594807 2.424472 0.000000 40 H 5.031478 6.238772 6.008741 4.951956 0.000000 41 H 4.445099 6.215375 4.761378 2.507178 4.296895 42 H 6.203792 7.000953 4.557450 5.314498 4.188209 43 H 6.859594 5.707485 6.548127 8.248437 9.326156 44 H 7.131104 8.289334 3.761369 4.620705 6.629940 45 H 8.014237 6.792122 7.371842 9.223536 11.153909 46 H 5.411331 4.760766 4.497144 5.995967 9.516129 47 H 9.723359 8.540310 8.778269 10.683679 13.273328 48 H 7.736896 7.049456 6.570176 8.079715 11.952519 41 42 43 44 45 41 H 0.000000 42 H 6.096345 0.000000 43 H 10.412444 7.442446 0.000000 44 H 5.535738 4.159681 9.261800 0.000000 45 H 11.589590 9.140557 2.237166 10.188163 0.000000 46 H 8.462267 8.171540 4.788139 7.874505 4.292691 47 H 13.152682 11.146391 4.694560 11.506202 2.460839 48 H 10.518274 10.389572 6.337929 9.535868 4.956745 46 47 48 46 H 0.000000 47 H 4.958001 0.000000 48 H 2.487979 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910666 0.0614900 0.0598800 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1382098228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1337087830 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= -0.000028 0.000063 -0.000008 Rot= 1.000000 0.000034 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27657687 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 0.000003171 -0.000007716 0.000003168 2 9 -0.000000686 -0.000002967 -0.000006756 3 9 0.000000048 0.000002130 -0.000004843 4 8 0.000004694 -0.000000296 -0.000000365 5 7 0.000004262 0.000001798 0.000002694 6 7 -0.000007803 -0.000002385 -0.000005224 7 7 -0.000003654 0.000000930 0.000004059 8 7 -0.000001447 -0.000001161 0.000003942 9 7 0.000005128 -0.000003700 0.000012326 10 6 -0.000006839 0.000008978 0.000001467 11 6 0.000014641 -0.000014286 -0.000009402 12 6 -0.000000588 -0.000002545 0.000000477 13 6 0.000002374 0.000002538 -0.000004702 14 6 0.000000198 0.000005391 -0.000006055 15 6 -0.000010081 0.000000974 0.000002514 16 6 0.000000266 -0.000000486 0.000003000 17 6 0.000001583 0.000002397 -0.000000565 18 6 0.000007937 -0.000006706 0.000007215 19 6 -0.000000073 -0.000000788 -0.000004596 20 6 -0.000001914 0.000003101 -0.000000856 21 6 -0.000002970 -0.000003232 -0.000001126 22 6 -0.000002487 0.000004519 -0.000008222 23 6 0.000002005 0.000003341 -0.000005524 24 6 0.000000878 -0.000001322 0.000003803 25 6 0.000000022 0.000000098 0.000007828 26 6 -0.000001876 -0.000002487 0.000002528 27 6 0.000002309 0.000003626 -0.000003770 28 6 -0.000000116 -0.000001614 -0.000000391 29 6 0.000000561 0.000001694 0.000003041 30 6 0.000005472 -0.000005284 0.000013623 31 6 -0.000009544 0.000013835 -0.000010478 32 1 -0.000003775 -0.000000953 -0.000005329 33 1 -0.000001202 -0.000002582 0.000000879 34 1 -0.000000597 -0.000002687 0.000000345 35 1 0.000000023 0.000001867 -0.000002321 36 1 -0.000000159 0.000003171 -0.000002741 37 1 0.000000072 0.000000414 -0.000005037 38 1 0.000000179 0.000003678 0.000002810 39 1 0.000000663 0.000004007 -0.000000959 40 1 -0.000000328 -0.000001193 -0.000003996 41 1 0.000001954 0.000005808 -0.000002904 42 1 0.000000011 -0.000003416 0.000002421 43 1 -0.000001681 -0.000007893 0.000001383 44 1 0.000001012 0.000002150 0.000006515 45 1 -0.000002426 -0.000004109 0.000001400 46 1 0.000000234 0.000002306 0.000002223 47 1 -0.000000771 -0.000002784 0.000003457 48 1 0.000001321 0.000003835 0.000003040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014641 RMS 0.000004550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019110 RMS 0.000002306 Search for a local minimum. Step number 11 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 DE= -1.34D-08 DEPred=-1.63D-08 R= 8.24D-01 Trust test= 8.24D-01 RLast= 3.34D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00099 0.00244 0.00458 0.00496 0.00805 Eigenvalues --- 0.00939 0.01136 0.01456 0.01510 0.01661 Eigenvalues --- 0.01724 0.01769 0.01814 0.01911 0.02027 Eigenvalues --- 0.02043 0.02117 0.02126 0.02145 0.02169 Eigenvalues --- 0.02172 0.02179 0.02192 0.02205 0.02214 Eigenvalues --- 0.02221 0.02232 0.02239 0.02256 0.02260 Eigenvalues --- 0.02272 0.02432 0.02483 0.02500 0.02677 Eigenvalues --- 0.02827 0.03531 0.04066 0.04870 0.04944 Eigenvalues --- 0.05025 0.05446 0.05650 0.05738 0.05971 Eigenvalues --- 0.06217 0.07263 0.07942 0.09274 0.12791 Eigenvalues --- 0.15661 0.15982 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16023 0.16036 0.16062 0.16195 0.16941 Eigenvalues --- 0.17740 0.19192 0.19592 0.22014 0.22395 Eigenvalues --- 0.22486 0.22941 0.23112 0.23444 0.23513 Eigenvalues --- 0.23853 0.24024 0.24097 0.24775 0.24996 Eigenvalues --- 0.25000 0.25048 0.25187 0.25433 0.25748 Eigenvalues --- 0.27861 0.28595 0.29012 0.29635 0.30620 Eigenvalues --- 0.30854 0.32098 0.32843 0.33780 0.34261 Eigenvalues --- 0.34413 0.34498 0.34598 0.34833 0.35098 Eigenvalues --- 0.35239 0.35366 0.35382 0.35435 0.35518 Eigenvalues --- 0.35560 0.35667 0.35835 0.35892 0.35940 Eigenvalues --- 0.36739 0.39347 0.41443 0.41716 0.42267 Eigenvalues --- 0.42962 0.43575 0.44349 0.45069 0.45142 Eigenvalues --- 0.46692 0.46795 0.47092 0.47104 0.47298 Eigenvalues --- 0.47611 0.48049 0.48402 0.49290 0.50638 Eigenvalues --- 0.52825 0.53103 0.54389 0.57090 0.57387 Eigenvalues --- 0.60558 0.64577 1.22240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.06853170D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56235 -0.56235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046773 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32490 0.00000 0.00002 0.00000 0.00002 3.32491 R2 3.23730 0.00000 0.00002 -0.00001 0.00001 3.23731 R3 2.56929 -0.00000 -0.00000 -0.00000 -0.00001 2.56928 R4 2.53326 0.00000 -0.00000 0.00000 0.00000 2.53326 R5 2.66165 0.00000 0.00001 -0.00000 0.00001 2.66166 R6 1.84063 0.00000 0.00000 0.00000 0.00000 1.84063 R7 2.57056 -0.00000 -0.00001 -0.00000 -0.00001 2.57055 R8 2.73469 0.00000 0.00000 0.00000 0.00000 2.73469 R9 2.54750 0.00000 -0.00000 0.00000 -0.00000 2.54750 R10 2.45355 -0.00000 -0.00001 0.00000 -0.00001 2.45355 R11 2.60096 0.00001 -0.00001 0.00001 -0.00000 2.60096 R12 2.51066 0.00000 0.00000 -0.00000 0.00000 2.51067 R13 2.49828 -0.00000 0.00000 -0.00000 0.00000 2.49829 R14 2.55922 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R15 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 R16 2.94648 0.00001 0.00001 0.00001 0.00002 2.94650 R17 2.92111 -0.00000 0.00001 -0.00001 0.00000 2.92111 R18 2.89049 -0.00000 -0.00000 -0.00000 -0.00001 2.89048 R19 2.88138 -0.00000 0.00001 -0.00001 -0.00000 2.88138 R20 2.83495 -0.00000 0.00001 -0.00001 -0.00000 2.83495 R21 2.07301 0.00000 -0.00001 0.00001 0.00000 2.07301 R22 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R23 2.06224 -0.00000 0.00000 -0.00000 0.00000 2.06224 R24 2.63475 0.00000 -0.00000 -0.00000 -0.00000 2.63475 R25 2.63890 -0.00000 0.00000 -0.00000 -0.00000 2.63890 R26 2.06109 -0.00000 -0.00000 -0.00000 -0.00000 2.06109 R27 2.06585 -0.00000 -0.00000 -0.00000 -0.00000 2.06585 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61680 R30 2.62762 0.00000 0.00000 0.00000 0.00000 2.62763 R31 2.05034 -0.00000 -0.00000 0.00000 -0.00000 2.05034 R32 2.60149 -0.00000 0.00000 -0.00001 -0.00001 2.60148 R33 2.76620 0.00000 -0.00000 -0.00000 -0.00000 2.76620 R34 2.62266 0.00000 -0.00000 0.00000 0.00000 2.62266 R35 2.04610 0.00000 -0.00000 0.00000 -0.00000 2.04610 R36 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R37 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04792 R38 2.04429 -0.00000 -0.00000 0.00000 -0.00000 2.04429 R39 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R40 2.65156 -0.00000 -0.00000 -0.00000 -0.00000 2.65156 R41 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R42 2.04250 0.00000 -0.00000 0.00000 -0.00000 2.04250 R43 2.61470 0.00000 0.00000 0.00000 0.00000 2.61471 R44 2.05297 0.00000 0.00000 -0.00000 0.00000 2.05297 R45 2.61676 -0.00000 0.00000 -0.00000 -0.00000 2.61676 R46 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05010 R47 2.65312 -0.00000 0.00000 -0.00000 -0.00000 2.65312 R48 2.05059 -0.00000 0.00000 -0.00000 0.00000 2.05059 R49 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R50 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R51 2.69288 -0.00000 0.00000 -0.00000 -0.00000 2.69288 A1 1.55431 -0.00000 -0.00000 0.00000 -0.00000 1.55431 A2 1.86633 -0.00000 -0.00002 -0.00001 -0.00003 1.86630 A3 2.08927 0.00001 0.00001 0.00001 0.00002 2.08929 A4 1.91020 -0.00000 0.00001 -0.00000 0.00000 1.91020 A5 2.27151 -0.00001 0.00001 -0.00000 0.00000 2.27151 A6 1.95440 0.00000 0.00001 -0.00000 0.00001 1.95441 A7 1.77779 0.00000 -0.00000 0.00000 -0.00000 1.77779 A8 1.78317 -0.00000 0.00000 -0.00000 -0.00000 1.78317 A9 1.86451 -0.00000 -0.00001 0.00000 -0.00000 1.86451 A10 1.89879 -0.00000 -0.00001 0.00000 -0.00001 1.89878 A11 1.93424 0.00000 -0.00001 0.00001 0.00000 1.93424 A12 1.92147 0.00000 0.00003 -0.00001 0.00002 1.92149 A13 1.91138 -0.00000 -0.00000 -0.00001 -0.00001 1.91137 A14 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A15 1.93472 -0.00000 0.00000 0.00000 0.00000 1.93472 A16 1.95306 0.00000 -0.00004 0.00002 -0.00002 1.95304 A17 1.85043 -0.00000 0.00003 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1.98692 -0.00000 -0.00001 -0.00000 -0.00001 1.98691 A37 2.11316 0.00001 0.00004 0.00001 0.00005 2.11321 A38 2.18296 -0.00001 -0.00003 -0.00001 -0.00004 2.18292 A39 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A40 2.04446 0.00000 0.00000 0.00000 0.00001 2.04446 A41 2.16082 -0.00000 -0.00000 -0.00000 -0.00000 2.16082 A42 2.13327 -0.00000 -0.00000 0.00000 -0.00000 2.13327 A43 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A44 2.09957 -0.00000 0.00000 -0.00000 0.00000 2.09957 A45 1.99977 -0.00000 -0.00000 0.00000 -0.00000 1.99977 A46 2.07658 0.00000 -0.00001 0.00000 -0.00000 2.07658 A47 2.20682 0.00000 0.00001 -0.00000 0.00001 2.20683 A48 2.04721 0.00000 -0.00000 0.00000 -0.00000 2.04721 A49 2.11352 -0.00000 -0.00000 -0.00000 -0.00000 2.11352 A50 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A51 2.06880 0.00000 0.00000 -0.00000 0.00000 2.06880 A52 2.12388 -0.00000 -0.00000 -0.00000 -0.00000 2.12388 A53 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A54 1.93409 0.00000 -0.00000 0.00000 0.00000 1.93409 A55 2.13481 -0.00000 -0.00000 -0.00000 -0.00000 2.13481 A56 2.21426 -0.00000 0.00001 -0.00000 0.00000 2.21426 A57 1.92934 0.00000 -0.00000 0.00000 0.00000 1.92934 A58 2.10627 -0.00000 0.00002 -0.00001 0.00001 2.10629 A59 2.24756 0.00000 -0.00002 0.00001 -0.00001 2.24755 A60 2.06977 0.00000 0.00000 0.00000 0.00000 2.06977 A61 2.08628 0.00000 -0.00000 -0.00000 -0.00000 2.08628 A62 2.12713 -0.00000 0.00000 -0.00000 0.00000 2.12713 A63 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A64 2.08710 -0.00000 -0.00001 -0.00000 -0.00001 2.08709 A65 2.07058 0.00000 0.00001 0.00000 0.00001 2.07059 A66 2.01924 0.00000 -0.00000 0.00000 0.00000 2.01924 A67 2.11424 -0.00000 -0.00000 -0.00000 -0.00000 2.11423 A68 2.14967 -0.00000 0.00000 -0.00000 0.00000 2.14967 A69 2.11148 -0.00000 -0.00000 -0.00000 -0.00001 2.11147 A70 2.09505 -0.00000 -0.00001 -0.00000 -0.00001 2.09504 A71 2.07664 0.00000 0.00001 0.00001 0.00002 2.07666 A72 2.10855 -0.00000 -0.00000 -0.00000 -0.00000 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0.00007 -2.96051 D43 1.23540 0.00000 -0.00002 0.00008 0.00006 1.23546 D44 -0.86197 0.00000 -0.00003 0.00008 0.00006 -0.86191 D45 -0.84461 0.00000 0.00001 0.00006 0.00007 -0.84454 D46 -2.93182 -0.00000 -0.00000 0.00006 0.00006 -2.93176 D47 1.25400 -0.00000 -0.00001 0.00007 0.00006 1.25405 D48 -3.03798 -0.00000 0.00007 -0.00002 0.00005 -3.03793 D49 0.10086 -0.00000 0.00009 0.00000 0.00010 0.10096 D50 1.19257 0.00000 0.00008 -0.00002 0.00006 1.19262 D51 -1.95178 0.00000 0.00011 -0.00000 0.00010 -1.95167 D52 -0.92935 -0.00000 0.00004 -0.00001 0.00003 -0.92931 D53 2.20949 -0.00000 0.00007 0.00001 0.00008 2.20958 D54 1.12044 0.00000 -0.00008 0.00003 -0.00005 1.12039 D55 -0.97604 0.00000 -0.00010 0.00003 -0.00007 -0.97611 D56 -3.07322 0.00000 -0.00010 0.00004 -0.00006 -3.07328 D57 -1.05492 0.00000 -0.00004 0.00001 -0.00003 -1.05495 D58 3.13179 -0.00000 -0.00006 0.00001 -0.00005 3.13173 D59 1.03460 0.00000 -0.00006 0.00002 -0.00004 1.03456 D60 -3.12548 -0.00000 -0.00006 -0.00000 -0.00006 -3.12554 D61 1.06123 -0.00000 -0.00008 -0.00000 -0.00008 1.06115 D62 -1.03596 -0.00000 -0.00008 0.00001 -0.00007 -1.03602 D63 1.80460 0.00000 -0.00019 0.00006 -0.00014 1.80446 D64 -1.31742 -0.00000 -0.00020 0.00001 -0.00020 -1.31761 D65 -2.31374 0.00000 -0.00021 0.00007 -0.00014 -2.31388 D66 0.84743 -0.00000 -0.00022 0.00002 -0.00020 0.84724 D67 -0.22304 0.00000 -0.00021 0.00008 -0.00013 -0.22317 D68 2.93814 -0.00000 -0.00022 0.00003 -0.00019 2.93795 D69 0.00377 -0.00000 0.00001 -0.00000 0.00001 0.00379 D70 3.13364 0.00000 0.00002 0.00002 0.00003 3.13367 D71 -3.13519 -0.00000 -0.00001 -0.00002 -0.00003 -3.13522 D72 -0.00532 0.00000 -0.00001 -0.00000 -0.00001 -0.00533 D73 -3.13712 -0.00000 -0.00003 -0.00001 -0.00003 -3.13716 D74 0.01203 -0.00000 -0.00002 -0.00001 -0.00003 0.01200 D75 0.00189 0.00000 0.00000 0.00001 0.00001 0.00190 D76 -3.13214 0.00000 0.00001 0.00001 0.00002 -3.13213 D77 3.13480 0.00000 0.00001 0.00001 0.00003 3.13483 D78 -0.00405 0.00000 0.00001 0.00001 0.00002 -0.00403 D79 0.00473 -0.00000 0.00001 -0.00001 0.00001 0.00473 D80 -3.13413 -0.00000 0.00001 -0.00000 0.00000 -3.13412 D81 0.00183 -0.00000 0.00001 -0.00001 -0.00000 0.00183 D82 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D84 -0.00729 -0.00000 -0.00001 0.00000 -0.00001 -0.00730 D85 0.00524 0.00000 -0.00002 0.00009 0.00007 0.00531 D86 3.14069 -0.00000 0.00012 0.00001 0.00013 3.14083 D87 -3.14020 0.00000 -0.00005 0.00004 -0.00002 -3.14022 D88 -0.00475 -0.00000 0.00009 -0.00004 0.00005 -0.00470 D89 -3.07603 -0.00000 0.00079 0.00006 0.00085 -3.07518 D90 0.06733 -0.00000 0.00080 0.00006 0.00086 0.06819 D91 0.06957 0.00000 0.00082 0.00011 0.00093 0.07050 D92 -3.07026 0.00000 0.00083 0.00012 0.00094 -3.06932 D93 3.14063 -0.00000 0.00000 -0.00001 -0.00000 3.14063 D94 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D95 -0.00371 -0.00000 0.00001 -0.00001 -0.00000 -0.00372 D96 3.13823 0.00000 0.00000 0.00000 0.00001 3.13823 D97 3.13943 0.00000 -0.00001 0.00002 0.00000 3.13943 D98 -0.00252 0.00000 -0.00001 0.00001 -0.00000 -0.00252 D99 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D100 3.14041 -0.00000 0.00000 -0.00001 -0.00001 3.14040 D101 -3.13837 -0.00000 0.00006 -0.00000 0.00006 -3.13832 D102 0.00939 -0.00000 0.00014 0.00000 0.00014 0.00954 D103 0.00147 -0.00000 0.00005 -0.00000 0.00005 0.00152 D104 -3.13395 -0.00000 0.00013 0.00000 0.00013 -3.13381 D105 3.13885 0.00000 -0.00005 0.00000 -0.00005 3.13880 D106 -0.00005 0.00000 -0.00005 -0.00001 -0.00006 -0.00010 D107 -0.00103 0.00000 -0.00005 0.00000 -0.00004 -0.00107 D108 -3.13993 0.00000 -0.00004 -0.00001 -0.00005 -3.13998 D109 -0.00094 0.00000 -0.00002 0.00001 -0.00002 -0.00096 D110 -3.13997 -0.00000 0.00002 -0.00000 0.00001 -3.13995 D111 3.13454 0.00000 -0.00010 0.00000 -0.00010 3.13444 D112 -0.00449 -0.00000 -0.00006 -0.00001 -0.00007 -0.00455 D113 0.00007 -0.00000 0.00001 -0.00001 0.00000 0.00007 D114 -3.14061 0.00000 0.00001 0.00000 0.00002 -3.14059 D115 3.13891 -0.00000 0.00000 0.00000 0.00001 3.13892 D116 -0.00177 0.00000 0.00001 0.00001 0.00002 -0.00175 D117 -0.00005 -0.00000 -0.00002 -0.00001 -0.00003 -0.00007 D118 -3.14075 -0.00000 0.00001 -0.00002 -0.00001 -3.14076 D119 3.13900 0.00000 -0.00005 -0.00000 -0.00005 3.13895 D120 -0.00169 -0.00000 -0.00003 -0.00002 -0.00004 -0.00174 D121 0.00048 0.00000 0.00002 0.00001 0.00003 0.00051 D122 3.14118 0.00000 -0.00001 0.00002 0.00002 3.14120 D123 3.14117 -0.00000 0.00002 0.00000 0.00002 3.14119 D124 -0.00132 0.00000 -0.00001 0.00002 0.00001 -0.00131 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003017 0.000006 NO RMS Displacement 0.000468 0.000004 NO Predicted change in Energy=-1.034267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730788 -1.534755 2.594436 2 9 0 -3.554031 -0.958177 1.754284 3 9 0 -6.968378 -0.968466 -1.457139 4 8 0 -0.806809 0.323877 -1.242400 5 7 0 -2.178999 1.995272 0.817052 6 7 0 1.579111 -1.054243 0.211641 7 7 0 -1.962085 2.760036 -0.286779 8 7 0 -3.823178 3.454178 0.815001 9 7 0 8.723819 0.738956 -1.710034 10 6 0 -1.513754 -0.180360 -0.133426 11 6 0 -0.856767 -1.544653 0.238391 12 6 0 -1.372867 0.814548 1.041205 13 6 0 -2.986693 -0.400739 -0.481978 14 6 0 -0.766620 -2.454140 -0.982098 15 6 0 0.496901 -1.363164 0.859044 16 6 0 -3.939646 -0.778935 0.462889 17 6 0 -3.447690 -0.225297 -1.788410 18 6 0 2.662726 -0.926936 1.050668 19 6 0 -5.278947 -0.974813 0.170602 20 6 0 -4.780965 -0.412858 -2.135731 21 6 0 -3.297170 2.415754 1.441715 22 6 0 2.386072 -1.148494 2.380904 23 6 0 -5.677687 -0.784666 -1.145064 24 6 0 3.964217 -0.576047 0.479931 25 6 0 -2.976510 3.616078 -0.229513 26 6 0 5.122830 -0.507878 1.268460 27 6 0 4.066599 -0.296410 -0.891283 28 6 0 6.344052 -0.170708 0.712220 29 6 0 5.284390 0.041419 -1.457260 30 6 0 6.437238 0.108233 -0.660600 31 6 0 7.693138 0.454904 -1.237824 32 1 0 -1.511519 -2.000846 0.991100 33 1 0 -0.321980 1.109885 1.118149 34 1 0 -1.687010 0.376621 1.990126 35 1 0 -0.103498 -2.012209 -1.726783 36 1 0 -1.752500 -2.597538 -1.432169 37 1 0 -0.369755 -3.432534 -0.702134 38 1 0 -1.021085 1.271746 -1.308281 39 1 0 -2.720820 0.060312 -2.541601 40 1 0 -5.983273 -1.262098 0.941144 41 1 0 -5.129210 -0.274704 -3.152627 42 1 0 -3.672696 1.940016 2.337775 43 1 0 3.057106 -1.110329 3.227295 44 1 0 -3.096751 4.390761 -0.973579 45 1 0 5.070978 -0.727016 2.331250 46 1 0 3.169036 -0.348334 -1.498419 47 1 0 7.235482 -0.121781 1.329033 48 1 0 5.356006 0.257349 -2.518406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404313 0.000000 3 F 8.718550 4.687336 0.000000 4 O 4.532110 4.262746 6.299302 0.000000 5 N 4.907855 3.389982 6.074031 2.986271 0.000000 6 N 2.574540 5.360795 8.709292 3.115455 4.877444 7 N 5.830797 4.530490 6.350941 2.860550 1.360279 8 N 6.985303 4.519244 5.883425 4.809384 2.198121 9 N 9.358780 12.869629 15.786840 9.551117 11.262146 10 C 3.783330 2.886378 5.668003 1.408492 2.465631 11 C 2.841017 3.149145 6.368564 2.384668 3.822855 12 C 3.515268 2.899743 6.382054 2.403338 1.447137 13 C 4.956811 2.373495 4.138487 2.419753 2.842660 14 C 3.984858 4.182745 6.394897 2.790475 5.002902 15 C 1.759469 4.168395 7.826295 2.993632 4.294333 16 C 5.189191 1.359605 3.591052 3.733480 3.304775 17 C 6.195457 3.619268 3.613487 2.752085 3.650882 18 C 2.546575 6.256525 9.952336 4.342852 5.660051 19 C 6.504262 2.341722 2.346009 4.866538 4.341542 20 C 7.349323 4.115211 2.356686 4.139412 4.613919 21 C 5.758449 3.398100 5.773566 4.216909 1.348079 22 C 1.713113 5.976093 10.112800 5.048831 5.759234 23 C 7.457550 3.598089 1.340544 4.996378 4.880448 24 C 3.980616 7.635053 11.109810 5.151599 6.668165 25 C 6.946210 5.019242 6.201623 4.070888 2.087662 26 C 4.701353 8.702109 12.403159 6.492831 7.732156 27 C 4.981101 8.093884 11.069895 4.925256 6.868603 28 C 6.075532 9.983889 13.511600 7.429667 8.794592 29 C 6.295701 9.456791 12.294316 6.101529 8.043147 30 C 6.771871 10.334135 13.472353 7.270571 8.943372 31 C 8.192635 11.723835 14.732078 8.500957 10.200702 32 H 2.795688 2.416912 6.069349 3.299920 4.055217 33 H 3.206535 3.889434 7.424707 2.534771 2.079204 34 H 3.140748 2.307178 6.448701 3.350636 2.058686 35 H 4.426841 5.013480 6.949007 2.487281 5.180608 36 H 4.848688 4.010799 5.464420 3.076525 5.131745 37 H 3.959814 4.721869 7.084031 3.820147 5.919660 38 H 5.116317 4.557156 6.356965 0.974018 2.526122 39 H 6.390360 4.492904 4.502910 2.328267 3.913846 40 H 6.919996 2.579687 2.609293 5.837719 5.009827 41 H 8.303977 5.198663 2.595867 4.763446 5.441956 42 H 5.615210 2.958727 5.807079 4.862394 2.132319 43 H 2.447939 6.774957 11.066815 6.079882 6.547582 44 H 7.905221 6.021750 6.629075 4.675003 3.128417 45 H 4.422551 8.647375 12.623641 6.958716 7.890869 46 H 4.909593 7.493438 10.156448 4.040391 6.281351 47 H 6.775602 10.830235 14.499286 8.455136 9.663151 48 H 7.123582 9.956010 12.430581 6.293878 8.421517 6 7 8 9 10 6 N 0.000000 7 N 5.228501 0.000000 8 N 7.062198 2.271436 0.000000 9 N 7.612834 10.968088 13.083401 0.000000 10 C 3.232423 2.978330 4.409401 10.398978 0.000000 11 C 2.484898 4.475252 5.841266 10.039864 1.559223 12 C 3.590923 2.428096 3.608718 10.465089 1.545784 13 C 4.664198 3.328426 4.152378 11.829756 1.529576 14 C 2.981137 5.394464 6.890598 10.039630 2.539396 15 C 1.298361 4.935615 6.470843 8.871372 2.535105 16 C 5.531329 4.122750 4.249329 12.937887 2.568819 17 C 5.473215 3.657066 4.522972 12.209896 2.545800 18 C 1.376370 6.063943 7.830495 6.865386 4.404820 19 C 6.858641 5.015962 4.706429 14.232050 3.860086 20 C 6.809706 4.629467 4.957635 13.560497 3.839003 21 C 6.109999 2.211035 1.322036 12.539911 3.521569 22 C 2.316414 6.426478 7.886155 7.775942 4.740019 23 C 7.387451 5.206464 5.024824 14.492894 4.327463 24 C 2.447321 6.843854 8.774879 5.401759 5.526386 25 C 6.539128 1.328587 1.354278 12.139500 4.069623 26 C 3.738091 7.955756 9.794620 4.836646 6.790935 27 C 2.824597 6.786186 8.900949 4.840664 5.632775 28 C 4.871948 8.864489 10.794579 3.515408 7.903184 29 C 4.208895 7.827663 9.987888 3.518540 6.929393 30 C 5.070853 8.815919 10.892607 2.593757 7.973674 31 C 6.462182 9.972033 12.076227 1.168748 9.294628 32 H 3.324997 4.949948 5.927231 10.934568 2.139798 33 H 3.019828 2.717861 4.224452 9.484866 2.156733 34 H 3.984712 3.307663 3.926257 11.054766 2.202208 35 H 2.739773 5.319989 7.083648 9.246119 2.807718 36 H 4.022872 5.482650 6.779436 10.998303 2.754357 37 H 3.207698 6.407493 7.852047 10.055361 3.494109 38 H 3.805445 2.035671 4.138002 9.767724 1.931739 39 H 5.226086 3.598390 4.899010 11.494861 2.704485 40 H 7.600331 5.818532 5.188949 15.077517 4.722442 41 H 7.545035 5.239600 5.599316 13.964777 4.711263 42 H 6.408394 3.238350 2.152713 13.095835 3.906899 43 H 3.358837 7.247118 8.601872 7.740071 5.749092 44 H 7.274373 2.102005 2.145670 12.393705 4.909876 45 H 4.097921 8.275119 9.944215 5.641302 7.052103 46 H 2.439359 6.120330 8.288671 5.664150 4.880568 47 H 5.840598 9.772971 11.633817 3.491696 8.870815 48 H 4.841318 8.049724 10.275638 3.496795 7.285144 11 12 13 14 15 11 C 0.000000 12 C 2.544936 0.000000 13 C 2.522708 2.530107 0.000000 14 C 1.524758 3.891736 3.065176 0.000000 15 C 1.500189 2.876046 3.854871 2.485260 0.000000 16 C 3.184472 3.076035 1.394247 3.868126 4.492350 17 C 3.544221 3.659630 1.396447 3.578550 4.885033 18 C 3.664450 4.395323 5.877228 4.269063 2.217613 19 C 4.459259 4.383746 2.451500 4.886535 5.829682 20 C 4.724060 4.818151 2.440176 4.648943 6.142282 21 C 4.805037 2.535195 3.424853 5.999535 5.386530 22 C 3.906828 4.447240 6.133664 4.791029 2.435387 23 C 5.072750 5.086132 2.797951 5.189632 6.517411 24 C 4.923253 5.543757 7.019341 5.295807 3.575689 25 C 5.598695 3.469146 4.024756 6.503657 6.167851 26 C 6.155609 6.632837 8.296980 6.598376 4.722113 27 C 5.203250 5.878480 7.065929 5.293775 4.116352 28 C 7.346021 7.786513 9.409666 7.658095 5.969311 29 C 6.565415 7.152561 8.340114 6.562645 5.500742 30 C 7.532777 8.024510 9.439355 7.652756 6.305706 31 C 8.903837 9.354986 10.740680 8.949605 7.712849 32 H 1.096988 2.819251 2.628011 2.157281 2.111357 33 H 2.847200 1.094307 3.455877 4.160652 2.617952 34 H 2.729317 1.091291 2.899096 4.206477 3.012585 35 H 2.155906 4.154950 3.529758 1.090683 2.732807 36 H 2.168335 4.231316 2.692958 1.093200 3.439934 37 H 2.164685 4.699273 4.011062 1.092308 2.733251 38 H 3.217343 2.419270 2.709907 3.748783 3.734210 39 H 3.712002 3.901583 2.127276 3.545901 4.893301 40 H 5.182158 5.057501 3.427347 5.686238 6.481482 41 H 5.600495 5.734528 3.426169 5.337915 6.995096 42 H 4.947705 2.870015 3.728369 6.226993 5.521158 43 H 4.943743 5.301773 7.126692 5.843432 3.496740 44 H 6.458757 4.452015 4.817910 7.230647 7.027125 45 H 6.339302 6.750094 8.540888 6.931001 4.847087 46 H 4.544753 5.332060 6.239303 4.493372 3.705107 47 H 8.288460 8.663904 10.385107 8.649558 6.868071 48 H 7.031763 7.632760 8.612824 6.870150 6.135481 16 17 18 19 20 16 C 0.000000 17 C 2.369997 0.000000 18 C 6.630135 6.774204 0.000000 19 C 1.384749 2.784422 7.990430 0.000000 20 C 2.755841 1.390479 8.113319 2.425480 0.000000 21 C 3.402486 4.175106 6.844476 4.127845 4.795916 22 C 6.620427 7.229678 1.376646 7.979230 8.503386 23 C 2.367770 2.387399 8.625773 1.387850 1.387001 24 C 7.906484 7.759172 1.463811 9.256931 9.129431 25 C 4.552274 4.172330 7.353830 5.151465 4.808540 26 C 9.102246 9.103742 2.505026 10.469971 10.472951 27 C 8.134284 7.567987 2.477821 9.430115 8.935413 28 C 10.304685 10.106153 3.773406 11.663363 11.486316 29 C 9.457420 8.742426 3.755069 10.736236 10.098419 30 C 10.475161 9.954647 4.271646 11.795460 11.326765 31 C 11.821017 11.175144 5.696642 13.126414 12.536446 32 H 2.769092 3.824527 4.310586 3.989922 4.794586 33 H 4.133342 4.472232 3.614092 5.460342 5.726171 34 H 2.956709 4.211844 4.637030 4.247240 5.217138 35 H 4.586029 3.792159 4.067436 5.609058 4.960227 36 H 3.417919 2.937363 5.333817 4.199755 3.799924 37 H 4.598150 4.576030 4.306538 5.558978 5.534656 38 H 3.982503 2.891378 4.895846 5.036219 4.202292 39 H 3.349154 1.084992 6.546878 3.869308 2.152398 40 H 2.153738 3.867118 8.653186 1.082748 3.410853 41 H 3.839436 2.165881 8.877350 3.399474 1.083715 42 H 3.313481 4.665256 7.072031 3.971512 5.174605 43 H 7.530359 8.261534 2.219657 8.879838 9.522808 44 H 5.431360 4.700543 8.096113 5.904279 5.221296 45 H 9.202435 9.475813 2.734875 10.575952 10.821894 46 H 7.386847 6.624220 2.662512 8.634033 7.975766 47 H 11.227891 11.129211 4.651437 12.596848 12.509369 48 H 9.816880 8.847084 4.625427 11.038624 10.166306 21 22 23 24 25 21 C 0.000000 22 C 6.773861 0.000000 23 C 4.754048 8.808464 0.000000 24 C 7.912246 2.536126 9.780104 0.000000 25 C 2.082451 7.633657 5.244153 8.139466 0.000000 26 C 8.914822 3.022874 11.070360 1.403143 9.211419 27 C 8.186807 3.775901 9.759811 1.403178 8.083989 28 C 10.008752 4.405244 12.179846 2.425257 10.104428 29 C 9.364011 4.954558 10.997591 2.424218 9.084493 30 C 10.222675 5.219392 12.157441 2.808004 10.055320 31 C 11.480929 6.620501 13.428480 4.233013 11.173678 32 H 4.785182 4.224840 4.837277 5.681111 5.931773 33 H 3.265233 3.745447 6.115150 4.649857 3.891494 34 H 2.655454 4.366770 5.206103 5.926604 4.133242 35 H 6.312351 4.880271 5.737320 4.845456 6.494122 36 H 5.981498 5.810941 4.333131 6.357940 6.446209 37 H 6.882465 4.724039 5.948238 5.323543 7.530038 38 H 3.748572 5.574618 5.093074 5.609392 3.237795 39 H 4.663378 7.195319 3.377479 7.363716 4.249071 40 H 4.581737 8.493042 2.161849 9.981780 5.848733 41 H 5.630533 9.373523 2.142707 9.796769 5.321362 42 H 1.081791 6.800693 4.855312 8.252550 3.144015 43 H 7.483207 1.080797 9.773443 2.942161 8.407911 44 H 3.126414 8.485120 5.785817 8.754378 1.080845 45 H 8.982994 2.718240 11.296986 2.162197 9.496422 46 H 7.622099 4.037627 8.864522 2.144303 7.422562 47 H 10.834600 5.067283 13.164745 3.410060 10.985692 48 H 9.758008 5.899164 11.167553 3.409055 9.270971 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383643 2.788156 0.000000 29 C 2.785207 1.384729 2.423742 0.000000 30 C 2.414236 2.415963 1.403969 1.402921 0.000000 31 C 3.716839 3.719724 2.452366 2.453810 1.425010 32 H 6.805914 6.128937 8.070760 7.506644 8.388031 33 H 5.682051 5.027436 6.800050 6.261449 7.060757 34 H 6.904858 6.469893 8.150495 7.784424 8.549959 35 H 6.208784 4.586037 7.135177 5.772293 6.958034 36 H 7.676603 6.280897 8.720210 7.515487 8.659579 37 H 6.527277 5.436202 7.597046 6.678917 7.672933 38 H 6.895966 5.340181 7.772280 6.426113 7.576268 39 H 8.738549 6.994273 9.633931 8.078338 9.349357 40 H 11.136495 10.261105 12.377660 11.593608 12.598114 41 H 11.167126 9.469797 12.107171 10.555438 11.838055 42 H 9.192219 8.679004 10.364980 9.911426 10.703104 43 H 2.909844 4.317896 4.244113 5.313415 5.293950 44 H 9.827762 8.560954 10.619683 9.454854 10.456335 45 H 1.086385 3.402781 2.133413 3.871543 3.393446 46 H 3.390927 1.084864 3.872880 2.151354 3.404634 47 H 2.148497 3.873256 1.085127 3.405411 2.156094 48 H 3.870439 2.148662 3.405351 1.085258 2.154702 31 32 33 34 35 31 C 0.000000 32 H 9.783891 0.000000 33 H 8.379840 3.332836 0.000000 34 H 9.920331 2.584802 1.778013 0.000000 35 H 8.192268 3.060970 4.229521 4.693552 0.000000 36 H 9.928507 2.507259 4.721811 4.534536 1.774434 37 H 8.967128 2.494072 4.893801 4.846967 1.771475 38 H 8.752707 4.029582 2.530318 3.481981 3.435326 39 H 10.502669 4.265062 4.499979 4.658902 3.436516 40 H 13.954935 4.532640 6.140674 4.716316 6.500173 41 H 12.985045 5.765217 6.577695 6.222609 5.505428 42 H 12.007191 4.691974 3.661134 2.551080 6.699245 43 H 6.624200 5.163906 4.560271 5.123305 5.945224 44 H 11.488364 6.872086 4.778999 5.185001 7.108087 45 H 4.583770 6.837245 5.824931 6.856004 6.700340 46 H 4.602238 5.553026 4.600003 6.023014 3.678330 47 H 2.670350 8.952939 7.660073 8.960822 8.171435 48 H 2.672284 8.036104 6.796387 8.363323 5.965211 36 37 38 39 40 36 H 0.000000 37 H 1.772612 0.000000 38 H 3.939755 4.787682 0.000000 39 H 3.038527 4.594684 2.424407 0.000000 40 H 5.031447 6.238809 6.008626 4.951957 0.000000 41 H 4.444964 6.215241 4.761282 2.507176 4.296897 42 H 6.203953 7.001054 4.557559 5.314853 4.188423 43 H 6.859644 5.707576 6.548082 8.248333 9.326199 44 H 7.131174 8.289399 3.761472 4.620910 6.629705 45 H 8.013865 6.791379 7.372549 9.223702 11.154155 46 H 5.411546 4.761240 4.496435 5.995467 9.515839 47 H 9.723036 8.539693 8.778852 10.683769 13.273518 48 H 7.736998 7.049711 6.569680 8.079262 11.952257 41 42 43 44 45 41 H 0.000000 42 H 6.096797 0.000000 43 H 10.412370 7.442183 0.000000 44 H 5.535855 4.159679 9.261711 0.000000 45 H 11.589708 9.141386 2.237299 10.189472 0.000000 46 H 8.461839 8.170816 4.788062 7.873663 4.292685 47 H 13.152729 11.147059 4.694619 11.507394 2.460859 48 H 10.517845 10.389000 6.337867 9.535234 4.956751 46 47 48 46 H 0.000000 47 H 4.958003 0.000000 48 H 2.487983 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910696 0.0614890 0.0598797 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1358261951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1313251177 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= 0.000001 0.000021 0.000008 Rot= 1.000000 0.000019 0.000003 -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. SCF Done: E(RM06L) = -1795.27657686 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 0.000001302 -0.000002898 0.000000445 2 9 -0.000001445 -0.000002877 -0.000005073 3 9 0.000000099 0.000002314 -0.000004630 4 8 0.000002173 -0.000000199 0.000001703 5 7 0.000005028 0.000002234 0.000005200 6 7 -0.000004399 0.000003348 -0.000006480 7 7 -0.000001610 0.000002717 0.000004152 8 7 0.000000335 -0.000001702 0.000004991 9 7 -0.000009023 0.000010211 -0.000010120 10 6 -0.000006483 0.000007441 -0.000001138 11 6 0.000011859 -0.000009274 -0.000005882 12 6 -0.000001883 -0.000005101 -0.000000406 13 6 0.000003082 0.000000649 -0.000005054 14 6 0.000001729 0.000005384 -0.000003483 15 6 -0.000008141 -0.000006418 0.000001844 16 6 -0.000001726 -0.000001222 0.000000954 17 6 0.000001142 0.000002556 0.000000055 18 6 0.000005246 -0.000004613 0.000006057 19 6 0.000000783 -0.000000362 -0.000003946 20 6 -0.000001092 0.000003656 -0.000001463 21 6 -0.000004515 -0.000004416 -0.000001156 22 6 -0.000001201 -0.000001020 -0.000007389 23 6 0.000001698 0.000002996 -0.000005408 24 6 -0.000000454 -0.000000489 0.000001417 25 6 -0.000000329 -0.000001326 0.000005388 26 6 -0.000001234 -0.000002643 0.000000159 27 6 0.000000782 0.000000975 -0.000003438 28 6 0.000005955 0.000000439 0.000002410 29 6 -0.000003335 0.000001308 0.000008661 30 6 -0.000011836 0.000007679 -0.000016068 31 6 0.000021728 -0.000013952 0.000039469 32 1 -0.000002933 0.000000172 -0.000003495 33 1 -0.000000655 -0.000002437 0.000000276 34 1 -0.000000180 -0.000002269 0.000000023 35 1 -0.000000211 0.000002299 -0.000002651 36 1 -0.000000570 0.000002984 -0.000004341 37 1 -0.000000375 0.000000457 -0.000005419 38 1 0.000001592 0.000003569 0.000002661 39 1 0.000000676 0.000004144 -0.000001178 40 1 -0.000000599 -0.000001345 -0.000004184 41 1 0.000001648 0.000005634 -0.000002887 42 1 -0.000000160 -0.000002982 0.000003094 43 1 -0.000002502 -0.000008561 0.000001340 44 1 0.000000772 0.000002240 0.000006242 45 1 -0.000001119 -0.000003249 0.000000920 46 1 -0.000000174 0.000002028 0.000002180 47 1 -0.000000483 -0.000002271 0.000002781 48 1 0.000001037 0.000004193 0.000002867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039469 RMS 0.000005703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041638 RMS 0.000003099 Search for a local minimum. Step number 12 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 DE= 9.61D-09 DEPred=-1.03D-08 R=-9.29D-01 Trust test=-9.29D-01 RLast= 2.15D-03 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00071 0.00241 0.00457 0.00506 0.00808 Eigenvalues --- 0.00933 0.01132 0.01448 0.01511 0.01676 Eigenvalues --- 0.01717 0.01814 0.01842 0.01914 0.02026 Eigenvalues --- 0.02045 0.02117 0.02125 0.02133 0.02169 Eigenvalues --- 0.02172 0.02178 0.02189 0.02208 0.02213 Eigenvalues --- 0.02232 0.02234 0.02238 0.02257 0.02261 Eigenvalues --- 0.02272 0.02435 0.02488 0.02500 0.02709 Eigenvalues --- 0.02863 0.04046 0.04821 0.04939 0.04974 Eigenvalues --- 0.05446 0.05641 0.05741 0.05976 0.06198 Eigenvalues --- 0.07254 0.07519 0.07926 0.09276 0.12786 Eigenvalues --- 0.15225 0.15991 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16018 0.16040 0.16042 0.16198 0.17018 Eigenvalues --- 0.17734 0.19241 0.19630 0.22052 0.22299 Eigenvalues --- 0.22492 0.22556 0.22980 0.23332 0.23511 Eigenvalues --- 0.23817 0.24028 0.24070 0.24781 0.24996 Eigenvalues --- 0.25001 0.25044 0.25472 0.25707 0.25885 Eigenvalues --- 0.27830 0.28437 0.29019 0.29417 0.30611 Eigenvalues --- 0.30706 0.31865 0.32851 0.33905 0.34262 Eigenvalues --- 0.34409 0.34502 0.34606 0.34819 0.35101 Eigenvalues --- 0.35241 0.35366 0.35382 0.35432 0.35520 Eigenvalues --- 0.35565 0.35670 0.35831 0.35892 0.35946 Eigenvalues --- 0.36760 0.39303 0.41439 0.41716 0.42258 Eigenvalues --- 0.42965 0.43597 0.44361 0.45086 0.45157 Eigenvalues --- 0.46679 0.46801 0.47093 0.47109 0.47308 Eigenvalues --- 0.47606 0.48054 0.48405 0.49263 0.50636 Eigenvalues --- 0.52825 0.53064 0.54363 0.57093 0.57383 Eigenvalues --- 0.60584 0.64641 1.22243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.33804352D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61933 0.07513 0.30554 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048885 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32491 0.00000 -0.00002 0.00002 0.00000 3.32492 R2 3.23731 -0.00000 -0.00001 0.00001 -0.00000 3.23731 R3 2.56928 -0.00000 0.00000 -0.00001 -0.00000 2.56928 R4 2.53326 0.00000 0.00000 0.00000 0.00000 2.53326 R5 2.66166 -0.00000 -0.00001 0.00001 -0.00000 2.66166 R6 1.84063 0.00000 -0.00000 0.00000 -0.00000 1.84063 R7 2.57055 0.00000 0.00001 -0.00000 0.00000 2.57056 R8 2.73469 0.00000 -0.00000 0.00001 0.00000 2.73470 R9 2.54750 0.00000 0.00000 0.00000 0.00001 2.54751 R10 2.45355 0.00000 0.00001 -0.00001 0.00000 2.45355 R11 2.60096 0.00001 0.00001 0.00001 0.00001 2.60097 R12 2.51067 -0.00000 -0.00000 0.00000 -0.00000 2.51067 R13 2.49829 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-0.00000 3.13823 D97 3.13943 0.00000 0.00001 0.00001 0.00001 3.13944 D98 -0.00252 0.00000 0.00001 -0.00000 0.00001 -0.00251 D99 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D100 3.14040 -0.00000 0.00000 -0.00000 0.00000 3.14040 D101 -3.13832 -0.00000 -0.00006 -0.00000 -0.00006 -3.13837 D102 0.00954 -0.00000 -0.00013 -0.00001 -0.00014 0.00940 D103 0.00152 -0.00000 -0.00005 -0.00001 -0.00005 0.00147 D104 -3.13381 -0.00000 -0.00012 -0.00001 -0.00013 -3.13395 D105 3.13880 0.00000 0.00005 0.00000 0.00005 3.13885 D106 -0.00010 0.00000 0.00005 0.00001 0.00006 -0.00005 D107 -0.00107 0.00000 0.00004 0.00001 0.00005 -0.00103 D108 -3.13998 0.00000 0.00004 0.00001 0.00005 -3.13993 D109 -0.00096 -0.00000 0.00002 0.00000 0.00002 -0.00094 D110 -3.13995 0.00000 -0.00001 0.00000 -0.00001 -3.13997 D111 3.13444 0.00000 0.00009 0.00000 0.00010 3.13454 D112 -0.00455 0.00000 0.00006 0.00000 0.00006 -0.00449 D113 0.00007 0.00000 -0.00001 -0.00000 -0.00001 0.00006 D114 -3.14059 -0.00000 -0.00001 -0.00000 -0.00002 -3.14061 D115 3.13892 0.00000 -0.00000 -0.00001 -0.00001 3.13891 D116 -0.00175 -0.00000 -0.00001 -0.00001 -0.00002 -0.00177 D117 -0.00007 0.00000 0.00002 0.00001 0.00002 -0.00005 D118 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14076 D119 3.13895 0.00000 0.00005 0.00000 0.00005 3.13900 D120 -0.00174 0.00000 0.00003 0.00000 0.00003 -0.00170 D121 0.00051 -0.00000 -0.00002 -0.00001 -0.00003 0.00048 D122 3.14120 -0.00000 -0.00000 -0.00000 -0.00001 3.14119 D123 3.14119 -0.00000 -0.00002 -0.00000 -0.00002 3.14117 D124 -0.00131 -0.00000 0.00000 -0.00000 0.00000 -0.00131 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003231 0.000006 NO RMS Displacement 0.000489 0.000004 NO Predicted change in Energy=-1.604501D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730827 -1.534769 2.594405 2 9 0 -3.553983 -0.958499 1.754166 3 9 0 -6.968311 -0.968351 -1.457281 4 8 0 -0.806749 0.324109 -1.242256 5 7 0 -2.179124 1.995257 0.817294 6 7 0 1.579144 -1.054169 0.211625 7 7 0 -1.962167 2.760177 -0.286423 8 7 0 -3.823578 3.453860 0.815114 9 7 0 8.723709 0.738608 -1.710621 10 6 0 -1.513735 -0.180250 -0.133367 11 6 0 -0.856723 -1.544572 0.238345 12 6 0 -1.372933 0.814554 1.041361 13 6 0 -2.986653 -0.400642 -0.481991 14 6 0 -0.766582 -2.453950 -0.982222 15 6 0 0.496935 -1.363121 0.859017 16 6 0 -3.939599 -0.779047 0.462802 17 6 0 -3.447650 -0.224977 -1.788392 18 6 0 2.662771 -0.926911 1.050653 19 6 0 -5.278889 -0.974928 0.170470 20 6 0 -4.780917 -0.412519 -2.135755 21 6 0 -3.297498 2.415454 1.441794 22 6 0 2.386113 -1.148523 2.380877 23 6 0 -5.677630 -0.784549 -1.145164 24 6 0 3.964274 -0.576059 0.479919 25 6 0 -2.976756 3.616028 -0.229235 26 6 0 5.122730 -0.507068 1.268610 27 6 0 4.066836 -0.297303 -0.891463 28 6 0 6.343978 -0.170015 0.712358 29 6 0 5.284653 0.040409 -1.457450 30 6 0 6.437349 0.107998 -0.660636 31 6 0 7.693283 0.454542 -1.237863 32 1 0 -1.511486 -2.000824 0.991009 33 1 0 -0.322065 1.109944 1.118352 34 1 0 -1.687074 0.376527 1.990237 35 1 0 -0.103461 -2.011962 -1.726871 36 1 0 -1.752470 -2.597290 -1.432297 37 1 0 -0.369735 -3.432376 -0.702344 38 1 0 -1.020965 1.272001 -1.308006 39 1 0 -2.720789 0.060796 -2.541529 40 1 0 -5.983208 -1.262384 0.940955 41 1 0 -5.129160 -0.274186 -3.152627 42 1 0 -3.673081 1.939565 2.337750 43 1 0 3.057162 -1.110540 3.227265 44 1 0 -3.097000 4.390783 -0.973226 45 1 0 5.070726 -0.725396 2.331558 46 1 0 3.169386 -0.349813 -1.498715 47 1 0 7.235281 -0.120440 1.329304 48 1 0 5.356409 0.255640 -2.518729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404280 0.000000 3 F 8.718585 4.687337 0.000000 4 O 4.532056 4.262737 6.299328 0.000000 5 N 4.907853 3.390080 6.073959 2.986285 0.000000 6 N 2.574540 5.360744 8.709282 3.115430 4.877542 7 N 5.830776 4.530611 6.350930 2.860601 1.360281 8 N 6.985335 4.519227 5.882948 4.809300 2.198125 9 N 9.358827 12.869601 15.786620 9.550958 11.262384 10 C 3.783321 2.886358 5.668002 1.408490 2.465630 11 C 2.841027 3.149032 6.368570 2.384669 3.822868 12 C 3.515262 2.899791 6.382024 2.403333 1.447139 13 C 4.956825 2.373492 4.138488 2.419763 2.842636 14 C 3.984894 4.182558 6.394851 2.790491 5.002897 15 C 1.759472 4.168326 7.826300 2.993607 4.294384 16 C 5.189193 1.359604 3.591052 3.733488 3.304800 17 C 6.195493 3.619265 3.613488 2.752111 3.650780 18 C 2.546580 6.256513 9.952346 4.342816 5.660166 19 C 6.504274 2.341723 2.346010 4.866553 4.341535 20 C 7.349366 4.115209 2.356685 4.139442 4.613807 21 C 5.758487 3.398077 5.773183 4.216833 1.348082 22 C 1.713111 5.976087 10.112822 5.048773 5.759300 23 C 7.457582 3.598090 1.340544 4.996402 4.880380 24 C 3.980622 7.635061 11.109818 5.151587 6.668345 25 C 6.946210 5.019300 6.201382 4.070857 2.087664 26 C 4.701352 8.702005 12.403085 6.492613 7.731907 27 C 4.981119 8.094035 11.070001 4.925549 6.869330 28 C 6.075534 9.983822 13.511540 7.429507 8.794469 29 C 6.295716 9.456943 12.294418 6.101800 8.043871 30 C 6.771881 10.334186 13.472375 7.270622 8.943693 31 C 8.192644 11.723903 14.732111 8.501033 10.201073 32 H 2.795721 2.416742 6.069355 3.299916 4.055192 33 H 3.206527 3.889474 7.424674 2.534744 2.079203 34 H 3.140751 2.307243 6.448685 3.350632 2.058688 35 H 4.426870 5.013333 6.948954 2.487306 5.180633 36 H 4.848715 4.010565 5.464345 3.076537 5.131685 37 H 3.959887 4.721647 7.083964 3.820166 5.919662 38 H 5.116204 4.557215 6.357074 0.974017 2.526130 39 H 6.390406 4.492902 4.502908 2.328302 3.913723 40 H 6.919997 2.579689 2.609295 5.837731 5.009848 41 H 8.304028 5.198662 2.595870 4.763477 5.441815 42 H 5.615272 2.958637 5.806615 4.862305 2.132322 43 H 2.447921 6.774982 11.066856 6.079856 6.547720 44 H 7.905214 6.021821 6.628853 4.674983 3.128418 45 H 4.422544 8.647157 12.623500 6.958328 7.890201 46 H 4.909615 7.493692 10.156634 4.040989 6.282501 47 H 6.775597 10.830100 14.499173 8.454867 9.662781 48 H 7.123602 9.956247 12.430750 6.294330 8.422564 6 7 8 9 10 6 N 0.000000 7 N 5.228592 0.000000 8 N 7.062289 2.271438 0.000000 9 N 7.612745 10.968273 13.083819 0.000000 10 C 3.232438 2.978360 4.409279 10.398908 0.000000 11 C 2.484886 4.475294 5.841165 10.039724 1.559233 12 C 3.591009 2.428097 3.608709 10.465244 1.545784 13 C 4.664194 3.328453 4.152121 11.829624 1.529574 14 C 2.981122 5.394504 6.890417 10.039353 2.539390 15 C 1.298362 4.935666 6.470862 8.871308 2.535114 16 C 5.531302 4.122825 4.249128 12.937790 2.568811 17 C 5.473233 3.657009 4.522544 12.209689 2.545807 18 C 1.376376 6.064029 7.830668 6.865388 4.404840 19 C 6.858615 5.016015 4.706130 14.231917 3.860079 20 C 6.809720 4.629404 4.957117 13.560264 3.839008 21 C 6.110093 2.211035 1.322034 12.540292 3.521452 22 C 2.316411 6.426505 7.886305 7.776037 4.740020 23 C 7.387444 5.206456 5.024371 14.492698 4.327462 24 C 2.447328 6.844009 8.775149 5.401762 5.526425 25 C 6.539215 1.328587 1.354278 12.139808 4.069564 26 C 3.738119 7.955424 9.794439 4.836794 6.790804 27 C 2.824581 6.786982 8.901812 4.840516 5.633044 28 C 4.871972 8.864290 10.794546 3.515614 7.903102 29 C 4.208884 7.828464 9.988797 3.518335 6.929644 30 C 5.070861 8.816233 10.893083 2.593757 7.973760 31 C 6.462191 9.972407 12.076784 1.168748 9.294733 32 H 3.324995 4.949957 5.927081 10.934464 2.139793 33 H 3.019956 2.717830 4.224511 9.485093 2.156729 34 H 3.984787 3.307664 3.926263 11.054947 2.202212 35 H 2.739762 5.320055 7.083513 9.245801 2.807721 36 H 4.022854 5.482651 6.779142 10.997999 2.754323 37 H 3.207700 6.407538 7.851876 10.055071 3.494109 38 H 3.805379 2.035721 4.137969 9.767562 1.931743 39 H 5.226129 3.598287 4.898579 11.494623 2.704501 40 H 7.600292 5.818610 5.188718 15.077408 4.722432 41 H 7.545058 5.239497 5.598735 13.964494 4.711268 42 H 6.408489 3.238351 2.152710 13.096260 3.906765 43 H 3.358839 7.247214 8.602139 7.740272 5.749121 44 H 7.274455 2.102004 2.145670 12.394002 4.909831 45 H 4.097970 8.274336 9.943562 5.641525 7.051821 46 H 2.439313 6.121644 8.289950 5.663926 4.881040 47 H 5.840628 9.772490 11.633502 3.492066 8.870641 48 H 4.841297 8.050929 10.276930 3.496427 7.285523 11 12 13 14 15 11 C 0.000000 12 C 2.544953 0.000000 13 C 2.522709 2.530098 0.000000 14 C 1.524754 3.891744 3.065129 0.000000 15 C 1.500183 2.876095 3.854874 2.485265 0.000000 16 C 3.184420 3.076048 1.394249 3.868001 4.492322 17 C 3.544276 3.659587 1.396445 3.578596 4.885068 18 C 3.664450 4.395417 5.877240 4.269062 2.217623 19 C 4.459221 4.383742 2.451501 4.886422 5.829660 20 C 4.724107 4.818105 2.440176 4.648975 6.142314 21 C 4.804943 2.535188 3.424613 5.999373 5.386555 22 C 3.906826 4.447291 6.133674 4.791039 2.435386 23 C 5.072757 5.086103 2.797952 5.189589 6.517417 24 C 4.923250 5.543897 7.019361 5.295784 3.575699 25 C 5.598658 3.469138 4.024627 6.503575 6.167880 26 C 6.155625 6.632643 8.296868 6.598529 4.722136 27 C 5.203228 5.879040 7.066120 5.293514 4.116350 28 C 7.346033 7.786420 9.409588 7.658200 5.969333 29 C 6.565393 7.153098 8.340297 6.562401 5.500742 30 C 7.532772 8.024744 9.439410 7.652687 6.305717 31 C 8.903834 9.355252 10.740750 8.949525 7.712861 32 H 1.096988 2.819236 2.628009 2.157277 2.111360 33 H 2.847232 1.094306 3.455864 4.160690 2.618027 34 H 2.729328 1.091292 2.899104 4.206472 3.012628 35 H 2.155906 4.154981 3.529713 1.090681 2.732816 36 H 2.168322 4.231279 2.692871 1.093201 3.439929 37 H 2.164684 4.699291 4.011013 1.092308 2.733273 38 H 3.217337 2.419228 2.709975 3.748807 3.734149 39 H 3.712094 3.901534 2.127276 3.546027 4.893362 40 H 5.182098 5.057509 3.427348 5.686090 6.481443 41 H 5.600561 5.734469 3.426167 5.337988 6.995141 42 H 4.947584 2.870010 3.728095 6.226791 5.521179 43 H 4.943737 5.301877 7.126727 5.843419 3.496736 44 H 6.458730 4.452009 4.817805 7.230581 7.027154 45 H 6.339342 6.749577 8.540661 6.931320 4.847127 46 H 4.544710 5.332954 6.239642 4.492884 3.705090 47 H 8.288478 8.663629 10.384952 8.649753 6.868095 48 H 7.031730 7.633523 8.613112 6.869771 6.135474 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630137 6.774225 0.000000 19 C 1.384748 2.784422 7.990432 0.000000 20 C 2.755840 1.390480 8.113340 2.425479 0.000000 21 C 3.402287 4.174748 6.844648 4.127574 4.795500 22 C 6.620434 7.229697 1.376644 7.979241 8.503410 23 C 2.367770 2.387399 8.625785 1.387851 1.387000 24 C 7.906498 7.759195 1.463812 9.256939 9.129450 25 C 4.552216 4.172053 7.353957 5.151355 4.808223 26 C 9.102148 9.103638 2.505029 10.469885 10.472863 27 C 8.134440 7.568170 2.477825 9.430241 8.935562 28 C 10.304618 10.106075 3.773410 11.663301 11.486246 29 C 9.457574 8.742600 3.755070 10.736362 10.098562 30 C 10.475210 9.954693 4.271649 11.795496 11.326801 31 C 11.821080 11.175205 5.696645 13.126463 12.536494 32 H 2.769020 3.824583 4.310600 3.989872 4.794637 33 H 4.133350 4.472187 3.614223 5.460337 5.726122 34 H 2.956734 4.211825 4.637124 4.247248 5.217113 35 H 4.585924 3.792189 4.067434 5.608957 4.960242 36 H 3.417740 2.937399 5.333813 4.199590 3.799944 37 H 4.598005 4.576076 4.306559 5.558836 5.534684 38 H 3.982585 2.891455 4.895753 5.036318 4.202382 39 H 3.349155 1.084992 6.546912 3.869307 2.152396 40 H 2.153737 3.867118 8.653180 1.082748 3.410852 41 H 3.839436 2.165880 8.877376 3.399475 1.083715 42 H 3.313203 4.664880 7.072223 3.971145 5.174151 43 H 7.530392 8.261574 2.219663 8.879873 9.522852 44 H 5.431325 4.700287 8.096229 5.904197 5.220993 45 H 9.202233 9.475607 2.734881 10.575779 10.821721 46 H 7.387115 6.624550 2.662513 8.634252 7.976032 47 H 11.227757 11.129059 4.651439 12.596726 12.509235 48 H 9.817121 8.847363 4.625430 11.038825 10.166538 21 22 23 24 25 21 C 0.000000 22 C 6.774012 0.000000 23 C 4.753672 8.808484 0.000000 24 C 7.912502 2.536129 9.780116 0.000000 25 C 2.082448 7.633741 5.243922 8.139681 0.000000 26 C 8.914671 3.022859 11.070278 1.403144 9.211142 27 C 8.187585 3.775926 9.759937 1.403179 8.084856 28 C 10.008735 4.405239 12.179782 2.425261 10.104297 29 C 9.364815 4.954579 10.997714 2.424218 9.085398 30 C 10.223102 5.219403 12.157472 2.808007 10.055733 31 C 11.481419 6.620510 13.428523 4.233016 11.174169 32 H 4.785035 4.224858 4.837284 5.681119 5.931698 33 H 3.265299 3.745513 6.115119 4.650043 3.891509 34 H 2.655462 4.366833 5.206090 5.926737 4.133244 35 H 6.312236 4.880277 5.737271 4.845432 6.494075 36 H 5.981231 5.810946 4.333054 6.357917 6.446050 37 H 6.882314 4.724081 5.948178 5.323526 7.529967 38 H 3.748531 5.574493 5.093176 5.609332 3.237797 39 H 4.663032 7.195344 3.377477 7.363749 4.248752 40 H 4.581525 8.493048 2.161850 9.981783 5.848675 41 H 5.630084 9.373551 2.142707 9.796788 5.320980 42 H 1.081791 6.800881 4.854864 8.252824 3.144012 43 H 7.483465 1.080797 9.773484 2.942181 8.408092 44 H 3.126410 8.485190 5.785610 8.754584 1.080845 45 H 8.982416 2.718201 11.296825 2.162199 9.495662 46 H 7.623246 4.037659 8.864744 2.144301 7.423917 47 H 10.834336 5.067266 13.164622 3.410063 10.985260 48 H 9.759131 5.899192 11.167752 3.409054 9.272305 26 27 28 29 30 26 C 0.000000 27 C 2.413468 0.000000 28 C 1.383643 2.788158 0.000000 29 C 2.785202 1.384727 2.423740 0.000000 30 C 2.414233 2.415965 1.403967 1.402922 0.000000 31 C 3.716833 3.719729 2.452357 2.453818 1.425010 32 H 6.805967 6.128895 8.070801 7.506603 8.388030 33 H 5.681821 5.028135 6.799945 6.262104 7.061046 34 H 6.904702 6.470372 8.150428 7.784889 8.550175 35 H 6.208920 4.585776 7.135271 5.772052 6.957966 36 H 7.676737 6.280665 8.720303 7.515263 8.659514 37 H 6.527577 5.435772 7.597259 6.678512 7.672835 38 H 6.895580 5.340593 7.771980 6.426505 7.576308 39 H 8.738444 6.994483 9.633849 8.078536 9.349410 40 H 11.136414 10.261214 12.377603 11.593718 12.598146 41 H 11.167041 9.469938 12.107100 10.555572 11.838083 42 H 9.192136 8.679730 10.365024 9.912182 10.703540 43 H 2.909824 4.317953 4.244114 5.313469 5.293985 44 H 9.827448 8.561856 10.619517 9.455809 10.456757 45 H 1.086384 3.402782 2.133408 3.871538 3.393440 46 H 3.390924 1.084863 3.872881 2.151355 3.404636 47 H 2.148496 3.873258 1.085127 3.405410 2.156094 48 H 3.870434 2.148660 3.405348 1.085258 2.154701 31 32 33 34 35 31 C 0.000000 32 H 9.783888 0.000000 33 H 8.380161 3.332839 0.000000 34 H 9.920575 2.584779 1.778014 0.000000 35 H 8.192191 3.060969 4.229583 4.693570 0.000000 36 H 9.928430 2.507241 4.721806 4.534490 1.774433 37 H 8.967005 2.494069 4.893861 4.846970 1.771478 38 H 8.752787 4.029574 2.530205 3.481950 3.435356 39 H 10.502736 4.265151 4.499924 4.658878 3.436625 40 H 13.954981 4.532560 6.140680 4.716332 6.500045 41 H 12.985084 5.765289 6.577632 6.222574 5.505478 42 H 12.007687 4.691788 3.661218 2.551094 6.699097 43 H 6.624233 5.163913 4.560399 5.123415 5.945214 44 H 11.488874 6.872024 4.779003 5.185003 7.108052 45 H 4.583757 6.837346 5.824305 6.855552 6.700621 46 H 4.602246 5.552939 4.601104 6.023749 3.677816 47 H 2.670340 8.953000 7.659753 8.960592 8.171609 48 H 2.672294 8.036036 6.797298 8.363973 5.964834 36 37 38 39 40 36 H 0.000000 37 H 1.772612 0.000000 38 H 3.939792 4.787702 0.000000 39 H 3.038661 4.594813 2.424458 0.000000 40 H 5.031247 6.238620 6.008726 4.951957 0.000000 41 H 4.445041 6.215318 4.761364 2.507171 4.296899 42 H 6.203633 7.000859 4.557510 5.314508 4.188102 43 H 6.859629 5.707572 6.548000 8.248377 9.326230 44 H 7.131037 8.289341 3.761489 4.620595 6.629675 45 H 8.014150 6.791975 7.371887 9.223490 11.153994 46 H 5.411121 4.760440 4.497299 5.995850 9.516026 47 H 9.723214 8.540069 8.778376 10.683609 13.273405 48 H 7.736647 7.049074 6.570368 8.079580 11.952436 41 42 43 44 45 41 H 0.000000 42 H 6.096318 0.000000 43 H 10.412415 7.442483 0.000000 44 H 5.535468 4.159676 9.261878 0.000000 45 H 11.589545 9.140910 2.237200 10.188652 0.000000 46 H 8.462093 8.171847 4.788130 7.875086 4.292685 47 H 13.152594 11.146881 4.694595 11.506902 2.460850 48 H 10.518065 10.390029 6.337936 9.536672 4.956746 46 47 48 46 H 0.000000 47 H 4.958003 0.000000 48 H 2.487985 4.298715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910753 0.0614874 0.0598797 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1371566533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1326556468 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= 0.000003 -0.000035 -0.000013 Rot= 1.000000 -0.000008 -0.000003 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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000000053 -0.000004502 -0.000001355 2 9 -0.000001835 -0.000002685 -0.000003534 3 9 0.000000372 0.000002745 -0.000004494 4 8 -0.000000045 0.000001754 0.000000596 5 7 0.000001806 -0.000000034 0.000003400 6 7 -0.000000648 -0.000001210 -0.000003967 7 7 -0.000000117 0.000001353 0.000004236 8 7 0.000000022 -0.000002458 0.000004361 9 7 0.000000843 0.000005986 0.000007725 10 6 -0.000003397 0.000003418 -0.000000252 11 6 0.000004776 -0.000004033 -0.000003586 12 6 -0.000001287 -0.000003993 0.000000676 13 6 0.000002002 0.000001024 -0.000004185 14 6 0.000001085 0.000003503 -0.000003589 15 6 -0.000003912 -0.000002449 0.000000429 16 6 -0.000001086 -0.000001258 -0.000001245 17 6 0.000001342 0.000003324 -0.000000239 18 6 0.000001089 -0.000001951 0.000002684 19 6 0.000000315 -0.000000055 -0.000003718 20 6 0.000000120 0.000003593 -0.000002193 21 6 -0.000002093 -0.000003184 0.000002148 22 6 -0.000001041 -0.000002671 -0.000003817 23 6 0.000001081 0.000002163 -0.000004391 24 6 -0.000000151 -0.000000251 0.000001923 25 6 0.000000648 0.000000114 0.000004765 26 6 -0.000001207 -0.000003278 0.000001798 27 6 0.000001387 0.000001395 0.000000063 28 6 -0.000000152 -0.000000911 0.000002299 29 6 -0.000000054 0.000002487 0.000002919 30 6 0.000000396 0.000003570 0.000006498 31 6 0.000000424 -0.000005016 -0.000000602 32 1 -0.000001073 -0.000000692 -0.000003793 33 1 -0.000000479 -0.000002099 0.000001272 34 1 -0.000000488 -0.000002499 0.000000078 35 1 0.000000537 0.000002751 -0.000003285 36 1 0.000000250 0.000002540 -0.000004680 37 1 0.000000027 0.000000886 -0.000005782 38 1 0.000000675 0.000002490 0.000001433 39 1 0.000001275 0.000004623 -0.000001191 40 1 -0.000000597 -0.000001409 -0.000004506 41 1 0.000001488 0.000005519 -0.000002741 42 1 -0.000000628 -0.000003461 0.000002468 43 1 -0.000002139 -0.000006728 0.000000549 44 1 0.000000567 0.000001919 0.000006047 45 1 -0.000001343 -0.000004193 0.000001134 46 1 0.000000496 0.000002126 0.000001375 47 1 -0.000000650 -0.000002498 0.000003249 48 1 0.000001449 0.000004234 0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007725 RMS 0.000002737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006719 RMS 0.000000737 Search for a local minimum. Step number 13 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.57D-08 DEPred=-1.60D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.83D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00165 0.00223 0.00456 0.00505 0.00802 Eigenvalues --- 0.00897 0.01110 0.01448 0.01506 0.01625 Eigenvalues --- 0.01706 0.01815 0.01904 0.02015 0.02039 Eigenvalues --- 0.02072 0.02120 0.02129 0.02169 0.02172 Eigenvalues --- 0.02174 0.02185 0.02190 0.02212 0.02213 Eigenvalues --- 0.02231 0.02237 0.02254 0.02260 0.02272 Eigenvalues --- 0.02419 0.02463 0.02493 0.02548 0.02748 Eigenvalues --- 0.03107 0.04030 0.04849 0.04860 0.04968 Eigenvalues --- 0.05449 0.05633 0.05733 0.05954 0.06226 Eigenvalues --- 0.07241 0.07933 0.08158 0.09276 0.12716 Eigenvalues --- 0.15011 0.15991 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16015 0.16021 0.16057 0.16199 0.17308 Eigenvalues --- 0.17834 0.19206 0.19652 0.21549 0.22081 Eigenvalues --- 0.22422 0.22550 0.22972 0.23368 0.23510 Eigenvalues --- 0.23819 0.24035 0.24149 0.24786 0.24998 Eigenvalues --- 0.25000 0.25048 0.25528 0.25652 0.26093 Eigenvalues --- 0.27933 0.28126 0.28980 0.29192 0.30450 Eigenvalues --- 0.30870 0.31944 0.32925 0.34016 0.34279 Eigenvalues --- 0.34405 0.34506 0.34607 0.34817 0.35148 Eigenvalues --- 0.35244 0.35366 0.35382 0.35437 0.35537 Eigenvalues --- 0.35583 0.35671 0.35833 0.35894 0.35942 Eigenvalues --- 0.36834 0.39350 0.41426 0.41717 0.42254 Eigenvalues --- 0.42977 0.43619 0.44366 0.45103 0.45165 Eigenvalues --- 0.46626 0.46790 0.47083 0.47125 0.47290 Eigenvalues --- 0.47599 0.48060 0.48416 0.48705 0.50635 Eigenvalues --- 0.52813 0.52983 0.54358 0.57090 0.57392 Eigenvalues --- 0.60587 0.64704 1.22244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.09616416D-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: 1.13132 -0.13132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014258 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 3.32492 -0.00000 0.00000 0.00001 0.00001 3.32493 R2 3.23731 -0.00000 -0.00000 0.00000 0.00000 3.23731 R3 2.56928 -0.00000 -0.00000 -0.00000 -0.00000 2.56928 R4 2.53326 0.00000 0.00000 0.00000 0.00000 2.53326 R5 2.66166 -0.00000 -0.00000 0.00000 0.00000 2.66166 R6 1.84063 0.00000 -0.00000 0.00000 0.00000 1.84063 R7 2.57056 0.00000 0.00000 -0.00000 -0.00000 2.57056 R8 2.73470 -0.00000 0.00000 0.00000 0.00000 2.73470 R9 2.54751 0.00000 0.00000 0.00000 0.00000 2.54751 R10 2.45355 0.00000 0.00000 0.00000 0.00000 2.45355 R11 2.60097 0.00000 0.00000 0.00001 0.00001 2.60098 R12 2.51067 -0.00000 -0.00000 -0.00000 -0.00000 2.51066 R13 2.49828 -0.00000 -0.00000 -0.00000 -0.00000 2.49828 R14 2.55922 0.00000 0.00000 0.00000 0.00000 2.55922 R15 2.20861 -0.00000 -0.00000 -0.00000 -0.00000 2.20861 R16 2.94652 0.00000 0.00000 0.00002 0.00002 2.94655 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R19 2.88137 -0.00000 -0.00000 -0.00001 -0.00001 2.88136 R20 2.83493 -0.00000 -0.00000 -0.00001 -0.00001 2.83493 R21 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 R22 2.06794 -0.00000 -0.00000 -0.00000 -0.00000 2.06794 R23 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R24 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R25 2.63890 -0.00000 -0.00000 -0.00000 -0.00000 2.63890 R26 2.06109 -0.00000 -0.00000 -0.00000 -0.00000 2.06109 R27 2.06585 0.00000 0.00000 -0.00000 0.00000 2.06585 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R30 2.62763 0.00000 0.00000 0.00000 0.00000 2.62763 R31 2.05034 0.00000 -0.00000 0.00000 -0.00000 2.05034 R32 2.60148 -0.00000 -0.00000 -0.00001 -0.00001 2.60147 R33 2.76620 -0.00000 0.00000 0.00000 0.00000 2.76620 R34 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R35 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R36 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R37 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R38 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R39 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R40 2.65156 -0.00000 0.00000 -0.00000 -0.00000 2.65156 R41 2.65162 0.00000 0.00000 0.00000 0.00000 2.65163 R42 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R43 2.61471 0.00000 0.00000 0.00000 0.00000 2.61471 R44 2.05297 -0.00000 -0.00000 0.00000 -0.00000 2.05297 R45 2.61676 -0.00000 -0.00000 -0.00000 -0.00000 2.61675 R46 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R47 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R48 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R49 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R50 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R51 2.69288 0.00000 -0.00000 0.00000 0.00000 2.69288 A1 1.55431 0.00000 -0.00000 -0.00000 -0.00000 1.55431 A2 1.86631 0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 2.08929 0.00000 -0.00000 0.00000 0.00000 2.08929 A4 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A5 2.27149 -0.00000 -0.00000 -0.00001 -0.00001 2.27148 A6 1.95441 -0.00000 0.00000 0.00000 0.00000 1.95442 A7 1.77779 -0.00000 0.00000 -0.00000 -0.00000 1.77779 A8 1.78316 0.00000 -0.00000 -0.00000 -0.00000 1.78316 A9 1.86450 0.00000 -0.00000 -0.00001 -0.00001 1.86450 A10 1.89878 0.00000 -0.00000 -0.00001 -0.00001 1.89877 A11 1.93425 -0.00000 0.00000 0.00000 0.00000 1.93426 A12 1.92150 -0.00000 0.00000 0.00001 0.00001 1.92151 A13 1.91136 0.00000 -0.00000 -0.00000 -0.00000 1.91136 A14 1.93227 0.00000 -0.00000 0.00001 0.00000 1.93228 A15 1.93471 -0.00000 -0.00000 -0.00001 -0.00001 1.93470 A16 1.95305 0.00000 0.00000 -0.00000 -0.00000 1.95305 A17 1.85041 -0.00000 -0.00000 -0.00001 -0.00002 1.85039 A18 1.92835 -0.00000 0.00000 0.00001 0.00001 1.92836 A19 1.91396 0.00000 -0.00000 -0.00000 -0.00000 1.91396 A20 1.88075 -0.00000 0.00000 0.00001 0.00001 1.88076 A21 1.93549 -0.00000 -0.00000 -0.00001 -0.00001 1.93548 A22 1.90248 0.00000 -0.00000 0.00000 0.00000 1.90248 A23 1.87732 -0.00000 0.00000 -0.00000 -0.00000 1.87732 A24 1.89089 -0.00000 -0.00000 -0.00000 -0.00000 1.89089 A25 1.95654 0.00000 0.00000 0.00001 0.00001 1.95655 A26 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90034 A27 2.14459 0.00000 -0.00000 -0.00000 -0.00000 2.14459 A28 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10947 A29 2.02913 -0.00000 -0.00000 -0.00000 -0.00000 2.02912 A30 1.91855 0.00000 0.00000 0.00001 0.00001 1.91856 A31 1.93313 -0.00000 -0.00000 -0.00001 -0.00001 1.93312 A32 1.92901 0.00000 0.00000 -0.00000 -0.00000 1.92901 A33 1.89690 0.00000 -0.00000 0.00000 0.00000 1.89690 A34 1.89340 -0.00000 0.00000 0.00000 0.00000 1.89340 A35 1.89198 0.00000 -0.00000 -0.00000 -0.00000 1.89197 A36 1.98691 -0.00000 -0.00000 -0.00000 -0.00000 1.98691 A37 2.11323 0.00000 0.00000 0.00002 0.00003 2.11325 A38 2.18290 -0.00000 -0.00000 -0.00002 -0.00002 2.18288 A39 2.07784 0.00000 -0.00000 0.00000 0.00000 2.07784 A40 2.04447 -0.00000 0.00000 -0.00000 0.00000 2.04447 A41 2.16082 -0.00000 0.00000 -0.00000 -0.00000 2.16082 A42 2.13327 0.00000 0.00000 0.00000 0.00000 2.13327 A43 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 A44 2.09957 -0.00000 -0.00000 -0.00000 -0.00000 2.09957 A45 1.99976 -0.00000 -0.00000 -0.00001 -0.00001 1.99976 A46 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A47 2.20684 -0.00000 0.00000 0.00000 0.00000 2.20684 A48 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A49 2.11352 -0.00000 -0.00000 -0.00000 -0.00000 2.11352 A50 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12246 A51 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A52 2.12388 -0.00000 -0.00000 -0.00000 -0.00000 2.12387 A53 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A54 1.93410 -0.00000 0.00000 -0.00000 0.00000 1.93410 A55 2.13481 0.00000 -0.00000 -0.00000 -0.00000 2.13481 A56 2.21426 0.00000 -0.00000 0.00000 -0.00000 2.21426 A57 1.92935 0.00000 0.00000 0.00001 0.00001 1.92935 A58 2.10626 -0.00000 -0.00000 -0.00001 -0.00002 2.10624 A59 2.24756 0.00000 0.00000 0.00001 0.00001 2.24757 A60 2.06977 -0.00000 -0.00000 -0.00000 -0.00000 2.06977 A61 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A62 2.12713 0.00000 -0.00000 -0.00000 -0.00000 2.12713 A63 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A64 2.08709 0.00000 0.00000 0.00000 0.00000 2.08710 A65 2.07058 0.00000 -0.00000 0.00000 0.00000 2.07058 A66 2.01924 -0.00000 0.00000 0.00000 0.00000 2.01925 A67 2.11423 0.00000 -0.00000 -0.00000 -0.00000 2.11423 A68 2.14967 0.00000 -0.00000 0.00000 0.00000 2.14967 A69 2.11148 -0.00000 0.00000 -0.00000 0.00000 2.11148 A70 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A71 2.07665 0.00000 -0.00000 0.00000 0.00000 2.07665 A72 2.10855 -0.00000 -0.00000 -0.00000 -0.00000 2.10854 A73 2.06802 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A74 2.10662 0.00000 0.00000 0.00001 0.00001 2.10662 A75 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09449 A76 2.10312 0.00000 -0.00000 0.00000 0.00000 2.10312 A77 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A78 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A79 2.10159 0.00000 -0.00000 0.00000 0.00000 2.10159 A80 2.08465 -0.00000 -0.00000 -0.00000 -0.00000 2.08465 A81 2.08433 0.00000 -0.00000 0.00000 0.00000 2.08433 A82 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A83 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A84 3.14094 -0.00000 0.00007 -0.00015 -0.00008 3.14086 A85 3.14169 -0.00001 -0.00001 -0.00028 -0.00029 3.14141 D1 0.00705 0.00000 -0.00000 -0.00001 -0.00001 0.00704 D2 -3.11705 0.00000 -0.00000 -0.00001 -0.00001 -3.11706 D3 -0.00663 -0.00000 0.00000 -0.00000 0.00000 -0.00663 D4 3.14061 0.00000 0.00002 0.00003 0.00005 3.14066 D5 -2.84602 0.00000 0.00001 -0.00003 -0.00002 -2.84603 D6 -0.77222 -0.00000 0.00001 -0.00003 -0.00001 -0.77223 D7 1.35612 0.00000 0.00001 -0.00002 -0.00001 1.35611 D8 3.00840 -0.00000 -0.00002 -0.00004 -0.00006 3.00834 D9 0.01753 -0.00000 0.00000 0.00000 0.00000 0.01753 D10 -1.03114 0.00000 -0.00001 0.00001 -0.00000 -1.03114 D11 1.04912 -0.00000 -0.00001 0.00000 -0.00001 1.04911 D12 3.10695 -0.00000 -0.00001 0.00000 -0.00001 3.10694 D13 1.92416 -0.00000 -0.00004 -0.00005 -0.00008 1.92407 D14 -2.27877 -0.00000 -0.00004 -0.00005 -0.00009 -2.27886 D15 -0.22094 -0.00000 -0.00004 -0.00005 -0.00009 -0.22103 D16 -0.02460 0.00000 -0.00000 -0.00000 -0.00001 -0.02461 D17 3.12362 0.00000 0.00000 0.00001 0.00001 3.12363 D18 -2.99474 0.00000 0.00002 0.00005 0.00007 -2.99468 D19 0.15348 0.00000 0.00003 0.00006 0.00009 0.15356 D20 -0.00532 -0.00000 0.00000 0.00001 0.00001 -0.00530 D21 3.11798 -0.00000 0.00000 0.00002 0.00002 3.11799 D22 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 D23 -3.13799 0.00000 -0.00001 -0.00001 -0.00001 -3.13801 D24 -0.00562 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D115 3.13891 0.00000 -0.00000 0.00000 0.00000 3.13891 D116 -0.00177 0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D117 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D118 -3.14076 0.00000 0.00000 0.00002 0.00002 -3.14074 D119 3.13900 0.00000 0.00001 0.00000 0.00001 3.13901 D120 -0.00170 0.00000 0.00000 0.00001 0.00001 -0.00169 D121 0.00048 -0.00000 -0.00000 -0.00001 -0.00001 0.00047 D122 3.14119 -0.00000 -0.00000 -0.00002 -0.00002 3.14117 D123 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D124 -0.00131 -0.00000 0.00000 -0.00001 -0.00001 -0.00132 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000749 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-1.544729D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730867 -1.534608 2.594467 2 9 0 -3.554016 -0.958560 1.754123 3 9 0 -6.968233 -0.968378 -1.457441 4 8 0 -0.806704 0.324231 -1.242150 5 7 0 -2.179241 1.995271 0.817396 6 7 0 1.579166 -1.054138 0.211653 7 7 0 -1.962312 2.760229 -0.286300 8 7 0 -3.823851 3.453698 0.815155 9 7 0 8.723769 0.738515 -1.710648 10 6 0 -1.513726 -0.180176 -0.133303 11 6 0 -0.856690 -1.544505 0.238388 12 6 0 -1.372989 0.814606 1.041451 13 6 0 -2.986623 -0.400596 -0.481992 14 6 0 -0.766546 -2.453849 -0.982198 15 6 0 0.496957 -1.363044 0.859069 16 6 0 -3.939591 -0.779068 0.462754 17 6 0 -3.447581 -0.224885 -1.788399 18 6 0 2.662812 -0.926868 1.050662 19 6 0 -5.278866 -0.974976 0.170367 20 6 0 -4.780833 -0.412449 -2.135814 21 6 0 -3.297694 2.415338 1.441844 22 6 0 2.386158 -1.148408 2.380896 23 6 0 -5.677567 -0.784550 -1.145273 24 6 0 3.964317 -0.576079 0.479895 25 6 0 -2.976995 3.615970 -0.229150 26 6 0 5.122765 -0.506988 1.268587 27 6 0 4.066890 -0.297491 -0.891523 28 6 0 6.344020 -0.170008 0.712303 29 6 0 5.284712 0.040146 -1.457540 30 6 0 6.437403 0.107825 -0.660726 31 6 0 7.693346 0.454274 -1.237991 32 1 0 -1.511464 -2.000771 0.991034 33 1 0 -0.322137 1.110048 1.118456 34 1 0 -1.687118 0.376548 1.990316 35 1 0 -0.103438 -2.011842 -1.726846 36 1 0 -1.752440 -2.597188 -1.432259 37 1 0 -0.369689 -3.432280 -0.702345 38 1 0 -1.020948 1.272117 -1.307888 39 1 0 -2.720705 0.060941 -2.541501 40 1 0 -5.983202 -1.262484 0.940817 41 1 0 -5.129043 -0.274079 -3.152693 42 1 0 -3.673267 1.939402 2.337781 43 1 0 3.057218 -1.110446 3.227278 44 1 0 -3.097279 4.390728 -0.973132 45 1 0 5.070746 -0.725169 2.331565 46 1 0 3.169442 -0.350074 -1.498770 47 1 0 7.235317 -0.120355 1.329251 48 1 0 5.356480 0.255243 -2.518845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404342 0.000000 3 F 8.718641 4.687336 0.000000 4 O 4.532002 4.262737 6.299335 0.000000 5 N 4.907826 3.390071 6.073923 2.986296 0.000000 6 N 2.574542 5.360775 8.709262 3.115417 4.877647 7 N 5.830750 4.530589 6.350853 2.860623 1.360281 8 N 6.985314 4.519125 5.882736 4.809288 2.198126 9 N 9.358824 12.869682 15.786593 9.550971 11.262597 10 C 3.783307 2.886354 5.668002 1.408492 2.465625 11 C 2.841046 3.149024 6.368572 2.384673 3.822879 12 C 3.515235 2.899810 6.382025 2.403327 1.447139 13 C 4.956845 2.373493 4.138490 2.419764 2.842614 14 C 3.984944 4.182503 6.394795 2.790505 5.002891 15 C 1.759475 4.168346 7.826304 2.993585 4.294421 16 C 5.189241 1.359603 3.591052 3.733490 3.304778 17 C 6.195508 3.619264 3.613489 2.752117 3.650746 18 C 2.546584 6.256581 9.952352 4.342785 5.660281 19 C 6.504332 2.341722 2.346010 4.866557 4.341507 20 C 7.349397 4.115207 2.356685 4.139448 4.613767 21 C 5.758465 3.398000 5.773062 4.216822 1.348083 22 C 1.713112 5.976165 10.112857 5.048713 5.759351 23 C 7.457631 3.598089 1.340545 4.996407 4.880344 24 C 3.980627 7.635134 11.109807 5.151567 6.668512 25 C 6.946187 5.019229 6.201204 4.070858 2.087663 26 C 4.701354 8.702079 12.403077 6.492559 7.732022 27 C 4.981127 8.094112 11.069972 4.925586 6.869593 28 C 6.075538 9.983903 13.511523 7.429469 8.794627 29 C 6.295722 9.457024 12.294380 6.101840 8.044156 30 C 6.771885 10.334270 13.472344 7.270624 8.943929 31 C 8.192648 11.723992 14.732073 8.501046 10.201336 32 H 2.795774 2.416718 6.069365 3.299914 4.055173 33 H 3.206498 3.889506 7.424668 2.534715 2.079205 34 H 3.140727 2.307295 6.448723 3.350627 2.058686 35 H 4.426913 5.013286 6.948870 2.487317 5.180644 36 H 4.848754 4.010462 5.464261 3.076564 5.131646 37 H 3.959968 4.721595 7.083908 3.820176 5.919662 38 H 5.116144 4.557221 6.357074 0.974018 2.526149 39 H 6.390406 4.492902 4.502907 2.328311 3.913694 40 H 6.920067 2.579686 2.609296 5.837734 5.009822 41 H 8.304054 5.198660 2.595872 4.763482 5.441772 42 H 5.615250 2.958557 5.806522 4.862290 2.132323 43 H 2.447912 6.775077 11.066907 6.079801 6.547787 44 H 7.905192 6.021745 6.628639 4.674987 3.128418 45 H 4.422540 8.647221 12.623499 6.958240 7.890236 46 H 4.909619 7.493761 10.156597 4.041074 6.282808 47 H 6.775599 10.830180 14.499159 8.454813 9.662907 48 H 7.123610 9.956330 12.430703 6.294406 8.422903 6 7 8 9 10 6 N 0.000000 7 N 5.228711 0.000000 8 N 7.062393 2.271438 0.000000 9 N 7.612766 10.968520 13.084139 0.000000 10 C 3.232458 2.978358 4.409228 10.398958 0.000000 11 C 2.484868 4.475313 5.841125 10.039727 1.559245 12 C 3.591098 2.428100 3.608704 10.465389 1.545783 13 C 4.664192 3.328411 4.152002 11.829643 1.529573 14 C 2.981079 5.394510 6.890335 10.039318 2.539388 15 C 1.298363 4.935712 6.470882 8.871327 2.535119 16 C 5.531310 4.122783 4.248987 12.937830 2.568809 17 C 5.473212 3.656943 4.522393 12.209667 2.545808 18 C 1.376380 6.064150 7.830812 6.865387 4.404860 19 C 6.858613 5.015958 4.705951 14.231938 3.860078 20 C 6.809695 4.629325 4.956927 13.560227 3.839009 21 C 6.110188 2.211035 1.322033 12.540555 3.521409 22 C 2.316407 6.426551 7.886390 7.776023 4.740018 23 C 7.387428 5.206382 5.024170 14.492683 4.327461 24 C 2.447333 6.844189 8.775367 5.401761 5.526455 25 C 6.539329 1.328587 1.354279 12.140119 4.069529 26 C 3.738125 7.955544 9.794620 4.836771 6.790811 27 C 2.824585 6.787283 8.902132 4.840538 5.633110 28 C 4.871978 8.864459 10.794787 3.515581 7.903121 29 C 4.208888 7.828793 9.989164 3.518366 6.929712 30 C 5.070865 8.816499 10.893412 2.593757 7.973806 31 C 6.462195 9.972706 12.077159 1.168748 9.294785 32 H 3.324987 4.949946 5.926998 10.934476 2.139791 33 H 3.020091 2.717832 4.224534 9.485267 2.156725 34 H 3.984861 3.307664 3.926256 11.055077 2.202218 35 H 2.739732 5.320079 7.083457 9.245773 2.807720 36 H 4.022816 5.482626 6.779000 10.997972 2.754310 37 H 3.207645 6.407550 7.851798 10.055008 3.494110 38 H 3.805399 2.035752 4.137979 9.767623 1.931744 39 H 5.226102 3.598229 4.898456 11.494582 2.704506 40 H 7.600296 5.818556 5.188541 15.077442 4.722429 41 H 7.545023 5.239410 5.598541 13.964428 4.711268 42 H 6.408569 3.238352 2.152709 13.096504 3.906722 43 H 3.358840 7.247277 8.602259 7.740257 5.749125 44 H 7.274573 2.102003 2.145670 12.394344 4.909798 45 H 4.097973 8.274365 9.943656 5.641492 7.051799 46 H 2.439310 6.122006 8.290300 5.663962 4.881130 47 H 5.840635 9.772622 11.633716 3.492010 8.870648 48 H 4.841301 8.051331 10.277361 3.496480 7.285611 11 12 13 14 15 11 C 0.000000 12 C 2.544972 0.000000 13 C 2.522714 2.530101 0.000000 14 C 1.524750 3.891752 3.065093 0.000000 15 C 1.500178 2.876130 3.854877 2.485269 0.000000 16 C 3.184417 3.076059 1.394251 3.867945 4.492333 17 C 3.544288 3.659580 1.396444 3.578574 4.885066 18 C 3.664445 4.395509 5.877253 4.269038 2.217630 19 C 4.459218 4.383750 2.451502 4.886359 5.829668 20 C 4.724117 4.818099 2.440176 4.648941 6.142314 21 C 4.804910 2.535182 3.424528 5.999306 5.386574 22 C 3.906828 4.447328 6.133688 4.791046 2.435387 23 C 5.072761 5.086104 2.797954 5.189536 6.517422 24 C 4.923239 5.544022 7.019372 5.295734 3.575706 25 C 5.598642 3.469136 4.024528 6.503528 6.167913 26 C 6.155618 6.632723 8.296867 6.598506 4.722143 27 C 5.203209 5.879237 7.066143 5.293411 4.116357 28 C 7.346024 7.786529 9.409591 7.658160 5.969340 29 C 6.565372 7.153301 8.340319 6.562293 5.500747 30 C 7.532755 8.024909 9.439423 7.652608 6.305722 31 C 8.903815 9.355432 10.740766 8.949434 7.712867 32 H 1.096988 2.819232 2.628014 2.157273 2.111365 33 H 2.847266 1.094306 3.455860 4.160723 2.618087 34 H 2.729342 1.091292 2.899133 4.206476 3.012654 35 H 2.155907 4.155001 3.529664 1.090680 2.732832 36 H 2.168311 4.231261 2.692811 1.093201 3.439925 37 H 2.164680 4.699306 4.010985 1.092309 2.733281 38 H 3.217345 2.419223 2.709973 3.748816 3.734142 39 H 3.712113 3.901524 2.127276 3.546031 4.893358 40 H 5.182091 5.057519 3.427349 5.686021 6.481455 41 H 5.600572 5.734459 3.426166 5.337961 6.995138 42 H 4.947541 2.870003 3.728027 6.226712 5.521187 43 H 4.943738 5.301924 7.126751 5.843423 3.496735 44 H 6.458716 4.452007 4.817702 7.230535 7.027189 45 H 6.339338 6.749594 8.540646 6.931330 4.847131 46 H 4.544681 5.333187 6.239673 4.492741 3.705090 47 H 8.288471 8.663712 10.384950 8.649728 6.868103 48 H 7.031708 7.633763 8.613145 6.869637 6.135481 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630174 6.774212 0.000000 19 C 1.384748 2.784421 7.990461 0.000000 20 C 2.755840 1.390481 8.113329 2.425478 0.000000 21 C 3.402187 4.174651 6.844778 4.127459 4.795385 22 C 6.620482 7.229691 1.376641 7.979292 8.503415 23 C 2.367771 2.387399 8.625793 1.387852 1.386998 24 C 7.906533 7.759171 1.463812 9.256962 9.129423 25 C 4.552108 4.171915 7.354095 5.151214 4.808052 26 C 9.102181 9.103602 2.505027 10.469910 10.472828 27 C 8.134477 7.568152 2.477828 9.430256 8.935529 28 C 10.304654 10.106037 3.773410 11.663325 11.486205 29 C 9.457611 8.742577 3.755071 10.736374 10.098520 30 C 10.475247 9.954660 4.271649 11.795513 11.326756 31 C 11.821120 11.175172 5.696644 13.126481 12.536444 32 H 2.769014 3.824600 4.310615 3.989871 4.794656 33 H 4.133362 4.472164 3.614352 5.460344 5.726102 34 H 2.956777 4.211845 4.637211 4.247292 5.217139 35 H 4.585864 3.792136 4.067414 5.608882 4.960175 36 H 3.417641 2.937374 5.333790 4.199483 3.799900 37 H 4.597955 4.576059 4.306528 5.558775 5.534655 38 H 3.982589 2.891445 4.895751 5.036321 4.202376 39 H 3.349156 1.084992 6.546881 3.869307 2.152395 40 H 2.153736 3.867118 8.653222 1.082748 3.410852 41 H 3.839436 2.165879 8.877349 3.399475 1.083715 42 H 3.313115 4.664807 7.072345 3.971049 5.174066 43 H 7.530454 8.261576 2.219665 8.879941 9.522867 44 H 5.431211 4.700133 8.096370 5.904040 5.220794 45 H 9.202257 9.475562 2.734875 10.575805 10.821686 46 H 7.387149 6.624542 2.662512 8.634259 7.976001 47 H 11.227791 11.129015 4.651438 12.596751 12.509190 48 H 9.817162 8.847348 4.625432 11.038835 10.166496 21 22 23 24 25 21 C 0.000000 22 C 6.774089 0.000000 23 C 4.753551 8.808514 0.000000 24 C 7.912694 2.536129 9.780110 0.000000 25 C 2.082447 7.633810 5.243754 8.139892 0.000000 26 C 8.914827 3.022858 11.070272 1.403143 9.211304 27 C 8.187865 3.775929 9.759921 1.403181 8.085186 28 C 10.008941 4.405240 12.179770 2.425262 10.104518 29 C 9.365130 4.954580 10.997691 2.424217 9.085773 30 C 10.223382 5.219404 12.157451 2.808006 10.056055 31 C 11.481735 6.620511 13.428499 4.233015 11.174536 32 H 4.784963 4.224890 4.837294 5.681125 5.931645 33 H 3.265318 3.745563 6.115113 4.650212 3.891524 34 H 2.655455 4.366878 5.206126 5.926853 4.133239 35 H 6.312193 4.880282 5.737193 4.845385 6.494050 36 H 5.981112 5.810948 4.332971 6.357871 6.445956 37 H 6.882252 4.724102 5.948128 5.323456 7.529926 38 H 3.748540 5.574445 5.093175 5.609355 3.237815 39 H 4.662954 7.195316 3.377475 7.363705 4.248633 40 H 4.581414 8.493117 2.161852 9.981820 5.848540 41 H 5.629970 9.373543 2.142708 9.796739 5.320798 42 H 1.081791 6.800960 4.854770 8.253004 3.144012 43 H 7.483571 1.080798 9.773529 2.942191 8.408189 44 H 3.126410 8.485258 5.785415 8.754804 1.080845 45 H 8.982493 2.718194 11.296821 2.162197 9.495730 46 H 7.623553 4.037658 8.864722 2.144299 7.424293 47 H 10.834516 5.067266 13.164611 3.410063 10.985447 48 H 9.759498 5.899196 11.167724 3.409055 9.272756 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423740 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716832 3.719728 2.452357 2.453817 1.425010 32 H 6.805983 6.128883 8.070812 7.506588 8.388026 33 H 5.681927 5.028393 6.800085 6.262364 7.061255 34 H 6.904783 6.470543 8.150535 7.785068 8.550326 35 H 6.208897 4.585673 7.135231 5.771945 6.957888 36 H 7.676715 6.280573 8.720265 7.515164 8.659440 37 H 6.527553 5.435616 7.597206 6.678347 7.672717 38 H 6.895552 5.340704 7.771978 6.426624 7.576371 39 H 8.738383 6.994451 9.633785 8.078497 9.349356 40 H 11.136458 10.261239 12.377646 11.593742 12.598179 41 H 11.166983 9.469879 12.107031 10.555500 11.838008 42 H 9.192289 8.679983 10.365222 9.912467 10.703801 43 H 2.909831 4.317968 4.244124 5.313484 5.293998 44 H 9.827616 8.562206 10.619752 9.456214 10.457104 45 H 1.086384 3.402782 2.133410 3.871537 3.393440 46 H 3.390922 1.084862 3.872882 2.151357 3.404638 47 H 2.148497 3.873260 1.085126 3.405410 2.156094 48 H 3.870434 2.148659 3.405347 1.085259 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783880 0.000000 33 H 8.380384 3.332856 0.000000 34 H 9.920741 2.584776 1.778014 0.000000 35 H 8.192103 3.060968 4.229630 4.693585 0.000000 36 H 9.928345 2.507216 4.721813 4.534468 1.774435 37 H 8.966869 2.494072 4.893906 4.846979 1.771478 38 H 8.752866 4.029571 2.530168 3.481950 3.435365 39 H 10.502681 4.265175 4.499893 4.658892 3.436593 40 H 13.955014 4.532553 6.140694 4.716377 6.499968 41 H 12.985000 5.765311 6.577604 6.222596 5.505412 42 H 12.007982 4.691704 3.661236 2.551084 6.699044 43 H 6.624247 5.163944 4.560456 5.123471 5.945217 44 H 11.489273 6.871973 4.779018 5.184999 7.108028 45 H 4.583758 6.837373 5.824332 6.855579 6.700627 46 H 4.602248 5.552910 4.601408 6.023942 3.677667 47 H 2.670341 8.953017 7.659858 8.960678 8.171583 48 H 2.672291 8.036013 6.797598 8.364181 5.964700 36 37 38 39 40 36 H 0.000000 37 H 1.772612 0.000000 38 H 3.939807 4.787710 0.000000 39 H 3.038685 4.594819 2.424443 0.000000 40 H 5.031130 6.238551 6.008731 4.951956 0.000000 41 H 4.445017 6.215294 4.761352 2.507167 4.296901 42 H 6.203501 7.000782 4.557517 5.314450 4.188005 43 H 6.859628 5.707586 6.547960 8.248354 9.326318 44 H 7.130944 8.289301 3.761508 4.620460 6.629522 45 H 8.014156 6.792009 7.371805 9.223418 11.154042 46 H 5.410996 4.760225 4.497478 5.995836 9.516037 47 H 9.723189 8.540043 8.778347 10.683537 13.273454 48 H 7.736523 7.048866 6.570543 8.079554 11.952453 41 42 43 44 45 41 H 0.000000 42 H 6.096235 0.000000 43 H 10.412416 7.442594 0.000000 44 H 5.535249 4.159676 9.261975 0.000000 45 H 11.589489 9.140992 2.237194 10.188722 0.000000 46 H 8.462038 8.172116 4.788140 7.875487 4.292682 47 H 13.152522 11.147059 4.694603 11.507101 2.460853 48 H 10.517991 10.390358 6.337952 9.537165 4.956745 46 47 48 46 H 0.000000 47 H 4.958004 0.000000 48 H 2.487990 4.298714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910800 0.0614863 0.0598794 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1367792926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1322783106 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= 0.000002 -0.000001 -0.000002 Rot= 1.000000 0.000002 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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001251 -0.000005321 -0.000003596 2 9 -0.000000946 -0.000002703 -0.000002487 3 9 0.000000617 0.000002865 -0.000004450 4 8 -0.000001100 0.000002762 0.000000257 5 7 0.000000747 -0.000000558 0.000004155 6 7 0.000002476 -0.000002265 -0.000002004 7 7 0.000000454 0.000000054 0.000003822 8 7 -0.000000283 -0.000002225 0.000004373 9 7 0.000001454 -0.000003687 0.000003077 10 6 -0.000000302 -0.000000188 -0.000001243 11 6 -0.000001729 0.000001880 -0.000001561 12 6 -0.000001229 -0.000003438 0.000000762 13 6 0.000000688 0.000000887 -0.000001942 14 6 0.000000930 0.000001543 -0.000003166 15 6 0.000000149 -0.000000972 -0.000001292 16 6 -0.000000650 -0.000000887 -0.000003477 17 6 0.000000920 0.000003345 -0.000001091 18 6 -0.000002532 -0.000000922 -0.000000675 19 6 0.000000246 0.000000053 -0.000003551 20 6 0.000001316 0.000003863 -0.000002865 21 6 -0.000001250 -0.000002927 0.000002623 22 6 -0.000000639 -0.000004542 -0.000000200 23 6 0.000000359 0.000001881 -0.000003703 24 6 -0.000000734 -0.000000549 0.000000359 25 6 0.000001062 0.000001038 0.000004654 26 6 -0.000000971 -0.000002059 0.000001799 27 6 0.000000293 0.000001884 0.000002605 28 6 0.000000084 -0.000002494 0.000003141 29 6 0.000000118 0.000001083 0.000002453 30 6 0.000000461 -0.000004233 0.000000833 31 6 -0.000000299 0.000013935 0.000008996 32 1 -0.000000146 -0.000001403 -0.000003163 33 1 -0.000000369 -0.000002127 0.000001693 34 1 -0.000000796 -0.000003060 0.000000341 35 1 0.000000928 0.000003174 -0.000003633 36 1 0.000000833 0.000002294 -0.000005219 37 1 0.000000216 0.000001111 -0.000006116 38 1 0.000000554 0.000001818 0.000001255 39 1 0.000001375 0.000004704 -0.000001052 40 1 -0.000000572 -0.000001447 -0.000004721 41 1 0.000001341 0.000005444 -0.000002571 42 1 -0.000000909 -0.000003499 0.000002026 43 1 -0.000001967 -0.000005375 -0.000000043 44 1 0.000000404 0.000001780 0.000006071 45 1 -0.000000853 -0.000004127 0.000001266 46 1 0.000000618 0.000002370 0.000000957 47 1 -0.000000451 -0.000002721 0.000003230 48 1 0.000001338 0.000003959 0.000003072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013935 RMS 0.000002771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011638 RMS 0.000000896 Search for a local minimum. Step number 14 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 4.12D-10 DEPred=-1.54D-09 R=-2.67D-01 Trust test=-2.67D-01 RLast= 4.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00171 0.00219 0.00456 0.00510 0.00802 Eigenvalues --- 0.00854 0.01073 0.01457 0.01515 0.01541 Eigenvalues --- 0.01711 0.01815 0.01920 0.02019 0.02042 Eigenvalues --- 0.02067 0.02119 0.02128 0.02170 0.02172 Eigenvalues --- 0.02174 0.02188 0.02208 0.02213 0.02228 Eigenvalues --- 0.02235 0.02239 0.02258 0.02263 0.02272 Eigenvalues --- 0.02437 0.02466 0.02497 0.02737 0.02965 Eigenvalues --- 0.04033 0.04708 0.04843 0.04962 0.05449 Eigenvalues --- 0.05625 0.05725 0.05937 0.06208 0.06288 Eigenvalues --- 0.07228 0.07633 0.08174 0.09276 0.12619 Eigenvalues --- 0.14942 0.15989 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16017 0.16026 0.16107 0.16201 0.17367 Eigenvalues --- 0.17904 0.19195 0.19693 0.20933 0.22086 Eigenvalues --- 0.22416 0.22598 0.22971 0.23428 0.23510 Eigenvalues --- 0.23818 0.24039 0.24199 0.24788 0.24996 Eigenvalues --- 0.25009 0.25056 0.25571 0.25659 0.26024 Eigenvalues --- 0.27772 0.28190 0.28984 0.29151 0.30321 Eigenvalues --- 0.31096 0.31937 0.32948 0.33972 0.34293 Eigenvalues --- 0.34402 0.34513 0.34593 0.34823 0.35140 Eigenvalues --- 0.35243 0.35366 0.35382 0.35442 0.35544 Eigenvalues --- 0.35586 0.35668 0.35839 0.35895 0.35926 Eigenvalues --- 0.36912 0.39357 0.41443 0.41722 0.42265 Eigenvalues --- 0.42983 0.43619 0.44383 0.45105 0.45177 Eigenvalues --- 0.46504 0.46768 0.47074 0.47128 0.47266 Eigenvalues --- 0.47605 0.48052 0.48430 0.48485 0.50639 Eigenvalues --- 0.52806 0.52957 0.54386 0.57088 0.57394 Eigenvalues --- 0.60556 0.64686 1.22244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.53416838D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64710 0.35290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005504 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 3.32493 -0.00000 -0.00000 -0.00000 -0.00000 3.32492 R2 3.23731 -0.00000 -0.00000 -0.00000 -0.00000 3.23731 R3 2.56928 0.00000 0.00000 -0.00000 0.00000 2.56928 R4 2.53326 -0.00000 -0.00000 0.00000 -0.00000 2.53326 R5 2.66166 -0.00000 -0.00000 -0.00000 -0.00000 2.66166 R6 1.84063 -0.00000 -0.00000 0.00000 -0.00000 1.84063 R7 2.57056 0.00000 0.00000 0.00000 0.00000 2.57056 R8 2.73470 -0.00000 -0.00000 -0.00000 -0.00000 2.73470 R9 2.54751 -0.00000 -0.00000 0.00000 -0.00000 2.54751 R10 2.45355 0.00000 -0.00000 0.00000 0.00000 2.45355 R11 2.60098 -0.00000 -0.00000 0.00000 -0.00000 2.60098 R12 2.51066 -0.00000 0.00000 -0.00000 -0.00000 2.51066 R13 2.49828 -0.00000 0.00000 -0.00000 -0.00000 2.49828 R14 2.55922 0.00000 -0.00000 0.00000 0.00000 2.55922 R15 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 R16 2.94655 -0.00000 -0.00001 0.00000 -0.00000 2.94654 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92110 R18 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R19 2.88136 -0.00000 0.00000 -0.00000 0.00000 2.88136 R20 2.83493 -0.00000 0.00000 -0.00000 0.00000 2.83493 R21 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 R22 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R23 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R24 2.63475 0.00000 -0.00000 0.00000 0.00000 2.63475 R25 2.63890 -0.00000 0.00000 -0.00000 -0.00000 2.63890 R26 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R27 2.06585 -0.00000 -0.00000 0.00000 0.00000 2.06585 R28 2.06416 -0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R30 2.62763 -0.00000 -0.00000 0.00000 -0.00000 2.62763 R31 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R32 2.60147 0.00000 0.00000 -0.00000 0.00000 2.60147 R33 2.76620 -0.00000 -0.00000 -0.00000 -0.00000 2.76620 R34 2.62266 0.00000 -0.00000 0.00000 -0.00000 2.62266 R35 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R36 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R37 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R38 2.04429 -0.00000 -0.00000 0.00000 -0.00000 2.04429 R39 2.04241 -0.00000 -0.00000 0.00000 -0.00000 2.04241 R40 2.65156 0.00000 0.00000 -0.00000 0.00000 2.65156 R41 2.65163 -0.00000 -0.00000 0.00000 -0.00000 2.65163 R42 2.04250 0.00000 -0.00000 0.00000 0.00000 2.04250 R43 2.61471 0.00000 -0.00000 0.00000 -0.00000 2.61471 R44 2.05297 -0.00000 0.00000 -0.00000 -0.00000 2.05297 R45 2.61675 -0.00000 0.00000 -0.00000 0.00000 2.61675 R46 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R47 2.65311 0.00000 0.00000 -0.00000 0.00000 2.65311 R48 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R49 2.65114 0.00000 -0.00000 0.00000 0.00000 2.65114 R50 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R51 2.69288 0.00000 -0.00000 0.00000 0.00000 2.69288 A1 1.55431 0.00000 0.00000 -0.00000 0.00000 1.55431 A2 1.86631 0.00000 0.00000 0.00000 0.00001 1.86631 A3 2.08929 -0.00000 -0.00000 -0.00000 -0.00000 2.08929 A4 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A5 2.27148 0.00000 0.00000 -0.00000 0.00000 2.27148 A6 1.95442 -0.00000 -0.00000 -0.00000 -0.00000 1.95442 A7 1.77779 -0.00000 0.00000 0.00000 0.00000 1.77779 A8 1.78316 0.00000 0.00000 0.00000 0.00000 1.78317 A9 1.86450 0.00000 0.00000 -0.00000 0.00000 1.86450 A10 1.89877 0.00000 0.00000 0.00000 0.00000 1.89878 A11 1.93426 -0.00000 -0.00000 -0.00001 -0.00001 1.93425 A12 1.92151 -0.00000 -0.00000 -0.00000 -0.00001 1.92151 A13 1.91136 0.00000 0.00000 0.00000 0.00001 1.91136 A14 1.93228 0.00000 -0.00000 0.00000 0.00000 1.93228 A15 1.93470 0.00000 0.00000 -0.00000 0.00000 1.93470 A16 1.95305 0.00000 0.00000 0.00000 0.00000 1.95305 A17 1.85039 -0.00000 0.00001 -0.00000 0.00000 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.331847D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730857 -1.534698 2.594430 2 9 0 -3.554008 -0.958540 1.754152 3 9 0 -6.968278 -0.968337 -1.457353 4 8 0 -0.806743 0.324185 -1.242203 5 7 0 -2.179183 1.995263 0.817361 6 7 0 1.579162 -1.054154 0.211633 7 7 0 -1.962248 2.760205 -0.286345 8 7 0 -3.823767 3.453718 0.815115 9 7 0 8.723768 0.738494 -1.710634 10 6 0 -1.513734 -0.180205 -0.133329 11 6 0 -0.856697 -1.544533 0.238359 12 6 0 -1.372954 0.814583 1.041414 13 6 0 -2.986641 -0.400612 -0.481981 14 6 0 -0.766549 -2.453876 -0.982227 15 6 0 0.496952 -1.363079 0.859040 16 6 0 -3.939599 -0.779060 0.462786 17 6 0 -3.447621 -0.224902 -1.788380 18 6 0 2.662798 -0.926883 1.050654 19 6 0 -5.278882 -0.974948 0.170424 20 6 0 -4.780881 -0.412450 -2.135771 21 6 0 -3.297623 2.415357 1.441813 22 6 0 2.386142 -1.148465 2.380881 23 6 0 -5.677603 -0.784530 -1.145210 24 6 0 3.964303 -0.576062 0.479906 25 6 0 -2.976915 3.615966 -0.229198 26 6 0 5.122745 -0.506980 1.268608 27 6 0 4.066884 -0.297441 -0.891504 28 6 0 6.344000 -0.169973 0.712342 29 6 0 5.284707 0.040223 -1.457504 30 6 0 6.437391 0.107899 -0.660679 31 6 0 7.693332 0.454385 -1.237924 32 1 0 -1.511466 -2.000801 0.991009 33 1 0 -0.322094 1.110002 1.118398 34 1 0 -1.687076 0.376541 1.990289 35 1 0 -0.103440 -2.011865 -1.726872 36 1 0 -1.752441 -2.597216 -1.432295 37 1 0 -0.369693 -3.432307 -0.702377 38 1 0 -1.020978 1.272072 -1.307947 39 1 0 -2.720754 0.060911 -2.541497 40 1 0 -5.983210 -1.262436 0.940889 41 1 0 -5.129108 -0.274083 -3.152645 42 1 0 -3.673198 1.939438 2.337758 43 1 0 3.057195 -1.110512 3.227268 44 1 0 -3.097193 4.390715 -0.973189 45 1 0 5.070722 -0.725189 2.331580 46 1 0 3.169442 -0.350020 -1.498761 47 1 0 7.235292 -0.120326 1.329298 48 1 0 5.356481 0.255348 -2.518803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404326 0.000000 3 F 8.718623 4.687334 0.000000 4 O 4.532043 4.262744 6.299319 0.000000 5 N 4.907844 3.390084 6.073934 2.986285 0.000000 6 N 2.574542 5.360778 8.709283 3.115445 4.877602 7 N 5.830769 4.530606 6.350876 2.860603 1.360281 8 N 6.985331 4.519134 5.882740 4.809258 2.198125 9 N 9.358825 12.869671 15.786631 9.551006 11.262529 10 C 3.783320 2.886365 5.668002 1.408491 2.465622 11 C 2.841038 3.149047 6.368584 2.384673 3.822874 12 C 3.515253 2.899819 6.382028 2.403329 1.447138 13 C 4.956838 2.373496 4.138490 2.419756 2.842621 14 C 3.984921 4.182550 6.394842 2.790488 5.002888 15 C 1.759473 4.168351 7.826312 2.993610 4.294403 16 C 5.189225 1.359603 3.591052 3.733487 3.304792 17 C 6.195504 3.619265 3.613489 2.752098 3.650746 18 C 2.546582 6.256564 9.952359 4.342820 5.660225 19 C 6.504312 2.341720 2.346010 4.866548 4.341522 20 C 7.349388 4.115208 2.356685 4.139429 4.613773 21 C 5.758481 3.398009 5.773063 4.216803 1.348083 22 C 1.713111 5.976139 10.112846 5.048757 5.759324 23 C 7.457615 3.598088 1.340544 4.996392 4.880356 24 C 3.980625 7.635116 11.109824 5.151600 6.668434 25 C 6.946206 5.019244 6.201224 4.070829 2.087664 26 C 4.701350 8.702051 12.403086 6.492598 7.731946 27 C 4.981126 8.094105 11.070008 4.925611 6.869502 28 C 6.075534 9.983875 13.511540 7.429506 8.794540 29 C 6.295721 9.457015 12.294423 6.101864 8.044056 30 C 6.771882 10.334251 13.472376 7.270655 8.943829 31 C 8.192646 11.723972 14.732111 8.501073 10.201228 32 H 2.795751 2.416748 6.069370 3.299913 4.055184 33 H 3.206527 3.889513 7.424671 2.534725 2.079204 34 H 3.140736 2.307300 6.448722 3.350631 2.058686 35 H 4.426894 5.013326 6.948928 2.487301 5.180627 36 H 4.848735 4.010530 5.464323 3.076533 5.131658 37 H 3.959933 4.721644 7.083958 3.820164 5.919659 38 H 5.116193 4.557227 6.357054 0.974018 2.526138 39 H 6.390409 4.492904 4.502908 2.328286 3.913686 40 H 6.920044 2.579685 2.609294 5.837728 5.009838 41 H 8.304047 5.198661 2.595872 4.763460 5.441776 42 H 5.615264 2.958559 5.806511 4.862276 2.132324 43 H 2.447911 6.775040 11.066887 6.079847 6.547759 44 H 7.905213 6.021760 6.628661 4.674955 3.128419 45 H 4.422536 8.647186 12.623496 6.958282 7.890173 46 H 4.909620 7.493765 10.156643 4.041092 6.282719 47 H 6.775595 10.830147 14.499170 8.454852 9.662822 48 H 7.123610 9.956329 12.430759 6.294424 8.422798 6 7 8 9 10 6 N 0.000000 7 N 5.228661 0.000000 8 N 7.062347 2.271437 0.000000 9 N 7.612758 10.968448 13.084054 0.000000 10 C 3.232459 2.978354 4.409217 10.398959 0.000000 11 C 2.484874 4.475302 5.841118 10.039726 1.559243 12 C 3.591059 2.428097 3.608702 10.465341 1.545782 13 C 4.664201 3.328426 4.151999 11.829658 1.529573 14 C 2.981089 5.394496 6.890332 10.039319 2.539388 15 C 1.298364 4.935691 6.470863 8.871321 2.535122 16 C 5.531318 4.122804 4.248995 12.937835 2.568813 17 C 5.473232 3.656953 4.522379 12.209704 2.545803 18 C 1.376380 6.064094 7.830752 6.865388 4.404857 19 C 6.858625 5.015981 4.705961 14.231952 3.860080 20 C 6.809717 4.629343 4.956919 13.560271 3.839006 21 C 6.110146 2.211036 1.322033 12.540480 3.521402 22 C 2.316408 6.426530 7.886360 7.776028 4.740022 23 C 7.387447 5.206406 5.024174 14.492715 4.327461 24 C 2.447333 6.844109 8.775279 5.401762 5.526450 25 C 6.539280 1.328586 1.354279 12.140036 4.069522 26 C 3.738124 7.955470 9.794532 4.836782 6.790807 27 C 2.824585 6.787182 8.902028 4.840528 5.633105 28 C 4.871978 8.864371 10.794683 3.515597 7.903117 29 C 4.208888 7.828682 9.989046 3.518352 6.929706 30 C 5.070865 8.816393 10.893293 2.593757 7.973800 31 C 6.462196 9.972589 12.077025 1.168748 9.294778 32 H 3.324988 4.949951 5.927010 10.934469 2.139791 33 H 3.020028 2.717825 4.224535 9.485202 2.156724 34 H 3.984823 3.307663 3.926257 11.055022 2.202218 35 H 2.739738 5.320050 7.083440 9.245774 2.807719 36 H 4.022825 5.482625 6.779014 10.997971 2.754312 37 H 3.207657 6.407536 7.851799 10.055008 3.494111 38 H 3.805415 2.035730 4.137946 9.767647 1.931747 39 H 5.226124 3.598226 4.898430 11.494631 2.704498 40 H 7.600307 5.818581 5.188557 15.077450 4.722434 41 H 7.545049 5.239425 5.598529 13.964486 4.711264 42 H 6.408532 3.238352 2.152709 13.096431 3.906717 43 H 3.358841 7.247257 8.602228 7.740269 5.749128 44 H 7.274524 2.102004 2.145671 12.394259 4.909789 45 H 4.097972 8.274307 9.943584 5.641508 7.051797 46 H 2.439312 6.121903 8.290200 5.663946 4.881125 47 H 5.840634 9.772538 11.633613 3.492036 8.870643 48 H 4.841303 8.051209 10.277234 3.496453 7.285606 11 12 13 14 15 11 C 0.000000 12 C 2.544965 0.000000 13 C 2.522718 2.530102 0.000000 14 C 1.524750 3.891744 3.065117 0.000000 15 C 1.500179 2.876112 3.854880 2.485264 0.000000 16 C 3.184431 3.076064 1.394252 3.867986 4.492336 17 C 3.544289 3.659577 1.396444 3.578597 4.885073 18 C 3.664446 4.395462 5.877252 4.269045 2.217628 19 C 4.459233 4.383756 2.451502 4.886407 5.829673 20 C 4.724122 4.818099 2.440176 4.648972 6.142321 21 C 4.804909 2.535182 3.424526 5.999311 5.386557 22 C 3.906824 4.447306 6.133682 4.791040 2.435385 23 C 5.072771 5.086107 2.797954 5.189579 6.517428 24 C 4.923243 5.543961 7.019375 5.295752 3.575704 25 C 5.598632 3.469134 4.024537 6.503518 6.167893 26 C 6.155619 6.632665 8.296867 6.598518 4.722140 27 C 5.203218 5.879167 7.066156 5.293441 4.116357 28 C 7.346028 7.786464 9.409594 7.658179 5.969338 29 C 6.565383 7.153228 8.340334 6.562326 5.500748 30 C 7.532763 8.024837 9.439432 7.652636 6.305722 31 C 8.903824 9.355355 10.740777 8.949467 7.712867 32 H 1.096988 2.819239 2.628011 2.157276 2.111361 33 H 2.847249 1.094306 3.455861 4.160697 2.618059 34 H 2.729343 1.091291 2.899130 4.206481 3.012637 35 H 2.155906 4.154983 3.529693 1.090681 2.732825 36 H 2.168313 4.231266 2.692845 1.093201 3.439924 37 H 2.164682 4.699299 4.011005 1.092309 2.733276 38 H 3.217346 2.419231 2.709968 3.748802 3.734162 39 H 3.712110 3.901517 2.127276 3.546039 4.893366 40 H 5.182109 5.057526 3.427350 5.686075 6.481460 41 H 5.600575 5.734458 3.426166 5.337989 6.995146 42 H 4.947545 2.870005 3.728019 6.226726 5.521175 43 H 4.943734 5.301903 7.126741 5.843415 3.496733 44 H 6.458703 4.452005 4.817710 7.230520 7.027168 45 H 6.339337 6.749547 8.540642 6.931335 4.847127 46 H 4.544694 5.333118 6.239692 4.492777 3.705093 47 H 8.288474 8.663650 10.384951 8.649744 6.868100 48 H 7.031721 7.633688 8.613165 6.869677 6.135483 16 17 18 19 20 16 C 0.000000 17 C 2.369997 0.000000 18 C 6.630165 6.774225 0.000000 19 C 1.384748 2.784421 7.990457 0.000000 20 C 2.755841 1.390481 8.113342 2.425478 0.000000 21 C 3.402194 4.174639 6.844720 4.127467 4.795379 22 C 6.620464 7.229696 1.376641 7.979274 8.503416 23 C 2.367771 2.387399 8.625798 1.387851 1.386999 24 C 7.906527 7.759192 1.463812 9.256962 9.129446 25 C 4.552126 4.171916 7.354037 5.151237 4.808062 26 C 9.102167 9.103621 2.505026 10.469901 10.472848 27 C 8.134484 7.568185 2.477828 9.430272 8.935568 28 C 10.304644 10.106061 3.773409 11.663321 11.486232 29 C 9.457619 8.742615 3.755071 10.736392 10.098565 30 C 10.475246 9.954693 4.271649 11.795521 11.326795 31 C 11.821120 11.175208 5.696645 13.126491 12.536488 32 H 2.769025 3.824594 4.310607 3.989882 4.794652 33 H 4.133367 4.472163 3.614288 5.460349 5.726103 34 H 2.956778 4.211839 4.637158 4.247293 5.217136 35 H 4.585906 3.792172 4.067421 5.608933 4.960220 36 H 3.417702 2.937398 5.333797 4.199553 3.799938 37 H 4.597995 4.576078 4.306538 5.558824 5.534685 38 H 3.982586 2.891426 4.895775 5.036311 4.202355 39 H 3.349156 1.084992 6.546902 3.869307 2.152396 40 H 2.153736 3.867118 8.653213 1.082748 3.410852 41 H 3.839436 2.165879 8.877368 3.399475 1.083715 42 H 3.313113 4.664790 7.072290 3.971045 5.174051 43 H 7.530428 8.261578 2.219666 8.879913 9.522863 44 H 5.431229 4.700134 8.096314 5.904063 5.220805 45 H 9.202237 9.475575 2.734875 10.575786 10.821696 46 H 7.387165 6.624580 2.662513 8.634285 7.976047 47 H 11.227776 11.129038 4.651438 12.596742 12.509215 48 H 9.817178 8.847393 4.625432 11.038864 10.166552 21 22 23 24 25 21 C 0.000000 22 C 6.774058 0.000000 23 C 4.753553 8.808505 0.000000 24 C 7.912612 2.536128 9.780124 0.000000 25 C 2.082449 7.633786 5.243774 8.139806 0.000000 26 C 8.914743 3.022854 11.070278 1.403143 9.211221 27 C 8.187771 3.775929 9.759951 1.403181 8.085079 28 C 10.008844 4.405237 12.179784 2.425262 10.104419 29 C 9.365024 4.954580 10.997726 2.424217 9.085651 30 C 10.223274 5.219402 12.157478 2.808006 10.055936 31 C 11.481616 6.620510 13.428530 4.233015 11.174404 32 H 4.784979 4.224875 4.837298 5.681122 5.931653 33 H 3.265321 3.745542 6.115116 4.650128 3.891522 34 H 2.655458 4.366843 5.206125 5.926787 4.133240 35 H 6.312184 4.880278 5.737245 4.845403 6.494026 36 H 5.981134 5.810943 4.333030 6.357887 6.445960 37 H 6.882259 4.724091 5.948171 5.323481 7.529917 38 H 3.748519 5.574488 5.093158 5.609371 3.237781 39 H 4.662933 7.195331 3.377476 7.363735 4.248619 40 H 4.581426 8.493092 2.161851 9.981815 5.848566 41 H 5.629961 9.373549 2.142708 9.796772 5.320804 42 H 1.081791 6.800927 4.854761 8.252925 3.144013 43 H 7.483536 1.080798 9.773512 2.942190 8.408165 44 H 3.126411 8.485239 5.785436 8.754719 1.080845 45 H 8.982422 2.718191 11.296817 2.162197 9.495665 46 H 7.623465 4.037660 8.864762 2.144299 7.424186 47 H 10.834420 5.067263 13.164620 3.410063 10.985352 48 H 9.759387 5.899196 11.167771 3.409055 9.272623 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423740 0.000000 30 C 2.414233 2.415964 1.403966 1.402922 0.000000 31 C 3.716833 3.719728 2.452357 2.453818 1.425010 32 H 6.805976 6.128888 8.070807 7.506594 8.388027 33 H 5.681854 5.028293 6.800003 6.262261 7.061159 34 H 6.904715 6.470474 8.150461 7.784995 8.550249 35 H 6.208911 4.585704 7.135251 5.771979 6.957918 36 H 7.676727 6.280601 8.720283 7.515196 8.659467 37 H 6.527571 5.435656 7.597232 6.678392 7.672756 38 H 6.895577 5.340705 7.771999 6.426622 7.576379 39 H 8.738413 6.994492 9.633823 8.078544 9.349401 40 H 11.136442 10.261250 12.377634 11.593755 12.598180 41 H 11.167013 9.469929 12.107071 10.555559 11.838061 42 H 9.192206 8.679898 10.365127 9.912370 10.703698 43 H 2.909828 4.317967 4.244121 5.313482 5.293995 44 H 9.827535 8.562096 10.619653 9.456087 10.456982 45 H 1.086384 3.402782 2.133409 3.871537 3.393440 46 H 3.390922 1.084862 3.872882 2.151357 3.404638 47 H 2.148497 3.873260 1.085127 3.405411 2.156094 48 H 3.870434 2.148660 3.405347 1.085259 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783884 0.000000 33 H 8.380283 3.332856 0.000000 34 H 9.920659 2.584792 1.778014 0.000000 35 H 8.192137 3.060970 4.229589 4.693578 0.000000 36 H 9.928377 2.507226 4.721799 4.534488 1.774434 37 H 8.966914 2.494075 4.893880 4.846986 1.771479 38 H 8.752869 4.029575 2.530188 3.481956 3.435348 39 H 10.502729 4.265164 4.499888 4.658883 3.436619 40 H 13.955017 4.532570 6.140700 4.716381 6.500022 41 H 12.985060 5.765306 6.577604 6.222592 5.505457 42 H 12.007868 4.691726 3.661243 2.551090 6.699043 43 H 6.624244 5.163926 4.560440 5.123432 5.945213 44 H 11.489135 6.871978 4.779015 5.185000 7.107998 45 H 4.583758 6.837361 5.824277 6.855518 6.700635 46 H 4.602248 5.552920 4.601305 6.023880 3.677705 47 H 2.670341 8.953010 7.659783 8.960605 8.171602 48 H 2.672291 8.036024 6.797491 8.364108 5.964742 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939783 4.787700 0.000000 39 H 3.038683 4.594825 2.424417 0.000000 40 H 5.031207 6.238608 6.008722 4.951956 0.000000 41 H 4.445045 6.215321 4.761327 2.507168 4.296900 42 H 6.203534 7.000800 4.557500 5.314427 4.188006 43 H 6.859622 5.707574 6.548006 8.248368 9.326282 44 H 7.130941 8.289287 3.761471 4.620444 6.629548 45 H 8.014161 6.792016 7.371839 9.223444 11.154015 46 H 5.411029 4.760272 4.497467 5.995880 9.516062 47 H 9.723205 8.540065 8.778372 10.683574 13.273434 48 H 7.736562 7.048920 6.570531 8.079607 11.952478 41 42 43 44 45 41 H 0.000000 42 H 6.096217 0.000000 43 H 10.412418 7.442554 0.000000 44 H 5.535255 4.159677 9.261957 0.000000 45 H 11.589509 9.140919 2.237191 10.188661 0.000000 46 H 8.462094 8.172039 4.788141 7.875374 4.292682 47 H 13.152560 11.146962 4.694599 11.507006 2.460852 48 H 10.518062 10.390257 6.337952 9.537022 4.956745 46 47 48 46 H 0.000000 47 H 4.958004 0.000000 48 H 2.487991 4.298714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910810 0.0614866 0.0598794 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1375857017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1330847138 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= -0.000001 -0.000004 0.000003 Rot= 1.000000 -0.000001 -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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001319 -0.000004164 -0.000002877 2 9 -0.000000353 -0.000002858 -0.000003141 3 9 0.000000608 0.000002657 -0.000004550 4 8 0.000000832 0.000002211 0.000000560 5 7 0.000001163 -0.000000312 0.000003856 6 7 0.000000643 -0.000000180 -0.000001466 7 7 0.000000084 0.000000519 0.000003939 8 7 -0.000000306 -0.000001189 0.000004530 9 7 0.000000854 0.000002515 0.000005563 10 6 -0.000000371 0.000000178 -0.000001456 11 6 -0.000000553 0.000000539 -0.000002572 12 6 -0.000000931 -0.000002820 0.000000571 13 6 0.000000323 0.000000785 -0.000001256 14 6 0.000000588 0.000001633 -0.000003803 15 6 -0.000000217 -0.000002241 -0.000001579 16 6 -0.000000485 -0.000000687 -0.000002986 17 6 0.000000639 0.000002958 -0.000001717 18 6 -0.000001287 -0.000002082 -0.000000292 19 6 0.000000191 -0.000000117 -0.000003749 20 6 0.000000949 0.000003886 -0.000002700 21 6 -0.000001511 -0.000002874 0.000001839 22 6 -0.000000658 -0.000004385 -0.000000490 23 6 0.000000392 0.000002245 -0.000003765 24 6 -0.000000349 -0.000000875 0.000000772 25 6 0.000000303 0.000000271 0.000005000 26 6 -0.000000552 -0.000002473 0.000001738 27 6 0.000000441 0.000001448 0.000002014 28 6 -0.000000383 -0.000001497 0.000002847 29 6 0.000000451 0.000002159 0.000002542 30 6 0.000000449 0.000000705 0.000003665 31 6 0.000000324 0.000001784 0.000004072 32 1 -0.000000717 -0.000001525 -0.000003376 33 1 -0.000000475 -0.000002156 0.000001715 34 1 -0.000000860 -0.000003336 0.000000352 35 1 0.000000720 0.000002970 -0.000003326 36 1 0.000000612 0.000002449 -0.000005078 37 1 0.000000180 0.000001087 -0.000005906 38 1 0.000000610 0.000002087 0.000002002 39 1 0.000001068 0.000004370 -0.000000932 40 1 -0.000000503 -0.000001401 -0.000004652 41 1 0.000001394 0.000005510 -0.000002569 42 1 -0.000000884 -0.000003559 0.000002059 43 1 -0.000001766 -0.000005538 -0.000000128 44 1 0.000000545 0.000001767 0.000006325 45 1 -0.000000995 -0.000004229 0.000001194 46 1 0.000000556 0.000002300 0.000000921 47 1 -0.000000649 -0.000002597 0.000003225 48 1 0.000001208 0.000004063 0.000003067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000002385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000900 RMS 0.000000208 Search for a local minimum. Step number 15 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.34D-09 DEPred=-1.33D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00172 0.00239 0.00457 0.00516 0.00791 Eigenvalues --- 0.00867 0.01020 0.01423 0.01487 0.01520 Eigenvalues --- 0.01710 0.01815 0.01923 0.02028 0.02043 Eigenvalues --- 0.02106 0.02121 0.02130 0.02170 0.02172 Eigenvalues --- 0.02175 0.02190 0.02207 0.02213 0.02227 Eigenvalues --- 0.02234 0.02239 0.02258 0.02266 0.02273 Eigenvalues --- 0.02443 0.02451 0.02501 0.02737 0.03001 Eigenvalues --- 0.04032 0.04844 0.04859 0.05023 0.05446 Eigenvalues --- 0.05638 0.05721 0.05926 0.06240 0.06367 Eigenvalues --- 0.07253 0.08134 0.08265 0.09282 0.12659 Eigenvalues --- 0.15337 0.15836 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16016 0.16028 0.16075 0.16214 0.17142 Eigenvalues --- 0.17874 0.19223 0.19684 0.22002 0.22117 Eigenvalues --- 0.22406 0.22636 0.22977 0.23449 0.23508 Eigenvalues --- 0.23826 0.24038 0.24296 0.24791 0.24989 Eigenvalues --- 0.25007 0.25069 0.25455 0.25668 0.26142 Eigenvalues --- 0.27917 0.28179 0.28995 0.29400 0.30208 Eigenvalues --- 0.31424 0.32153 0.32920 0.33810 0.34301 Eigenvalues --- 0.34394 0.34511 0.34578 0.34822 0.35171 Eigenvalues --- 0.35243 0.35366 0.35383 0.35457 0.35550 Eigenvalues --- 0.35604 0.35667 0.35852 0.35895 0.35921 Eigenvalues --- 0.36829 0.39416 0.41443 0.41729 0.42268 Eigenvalues --- 0.43012 0.43702 0.44392 0.45105 0.45179 Eigenvalues --- 0.46514 0.46843 0.47058 0.47146 0.47279 Eigenvalues --- 0.47621 0.48028 0.48412 0.48494 0.50645 Eigenvalues --- 0.52820 0.52961 0.54388 0.57086 0.57404 Eigenvalues --- 0.60528 0.64538 1.22244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.36697422D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71831313D-03 Quartic linear search produced a step of 0.00902. Iteration 1 RMS(Cart)= 0.00001460 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 3.32492 -0.00000 -0.00000 -0.00000 -0.00000 3.32492 R2 3.23731 -0.00000 -0.00000 -0.00000 -0.00000 3.23731 R3 2.56928 0.00000 0.00000 -0.00000 -0.00000 2.56928 R4 2.53326 0.00000 -0.00000 0.00000 0.00000 2.53326 R5 2.66166 -0.00000 -0.00000 -0.00000 -0.00000 2.66166 R6 1.84063 -0.00000 -0.00000 -0.00000 -0.00000 1.84063 R7 2.57056 0.00000 0.00000 0.00000 0.00000 2.57056 R8 2.73470 0.00000 -0.00000 0.00000 0.00000 2.73470 R9 2.54751 0.00000 -0.00000 0.00000 0.00000 2.54751 R10 2.45355 0.00000 0.00000 0.00000 0.00000 2.45355 R11 2.60098 -0.00000 -0.00000 0.00000 0.00000 2.60098 R12 2.51066 -0.00000 -0.00000 -0.00000 -0.00000 2.51066 R13 2.49828 -0.00000 -0.00000 -0.00000 -0.00000 2.49828 R14 2.55922 -0.00000 0.00000 -0.00000 -0.00000 2.55922 R15 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 R16 2.94654 -0.00000 -0.00000 0.00000 0.00000 2.94654 R17 2.92110 -0.00000 -0.00000 -0.00000 -0.00000 2.92110 R18 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R19 2.88136 -0.00000 0.00000 -0.00000 -0.00000 2.88136 R20 2.83493 -0.00000 0.00000 -0.00000 -0.00000 2.83493 R21 2.07301 0.00000 -0.00000 0.00000 0.00000 2.07301 R22 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R23 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06224 R24 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R25 2.63890 0.00000 -0.00000 0.00000 0.00000 2.63890 R26 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R30 2.62763 0.00000 -0.00000 0.00000 0.00000 2.62763 R31 2.05034 -0.00000 0.00000 -0.00000 -0.00000 2.05034 R32 2.60147 0.00000 0.00000 -0.00000 -0.00000 2.60147 R33 2.76620 -0.00000 -0.00000 -0.00000 -0.00000 2.76620 R34 2.62266 0.00000 -0.00000 0.00000 0.00000 2.62266 R35 2.04610 -0.00000 -0.00000 0.00000 0.00000 2.04610 R36 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R37 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R38 2.04429 -0.00000 -0.00000 -0.00000 -0.00000 2.04429 R39 2.04241 -0.00000 -0.00000 0.00000 0.00000 2.04241 R40 2.65156 0.00000 0.00000 0.00000 0.00000 2.65156 R41 2.65163 -0.00000 -0.00000 -0.00000 -0.00000 2.65163 R42 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R43 2.61471 -0.00000 -0.00000 -0.00000 -0.00000 2.61471 R44 2.05297 -0.00000 -0.00000 -0.00000 -0.00000 2.05297 R45 2.61675 -0.00000 0.00000 -0.00000 -0.00000 2.61675 R46 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R47 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R48 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R49 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R50 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R51 2.69288 -0.00000 0.00000 -0.00000 -0.00000 2.69288 A1 1.55431 0.00000 0.00000 0.00000 0.00000 1.55431 A2 1.86631 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 2.08929 -0.00000 -0.00000 -0.00000 -0.00000 2.08929 A4 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A5 2.27148 0.00000 0.00000 -0.00000 -0.00000 2.27148 A6 1.95442 -0.00000 -0.00000 -0.00000 -0.00000 1.95441 A7 1.77779 0.00000 0.00000 0.00000 0.00000 1.77779 A8 1.78317 -0.00000 0.00000 -0.00000 -0.00000 1.78317 A9 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A10 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A11 1.93425 0.00000 -0.00000 0.00000 0.00000 1.93425 A12 1.92151 -0.00000 -0.00000 -0.00001 -0.00001 1.92150 A13 1.91136 0.00000 0.00000 -0.00000 -0.00000 1.91136 A14 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A15 1.93470 0.00000 0.00000 0.00000 0.00000 1.93470 A16 1.95305 0.00000 0.00000 0.00000 0.00000 1.95305 A17 1.85040 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A18 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92836 A19 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A20 1.88076 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00004 D118 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D119 3.13901 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D120 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D121 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D124 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.267029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730852 -1.534697 2.594423 2 9 0 -3.553983 -0.958563 1.754150 3 9 0 -6.968286 -0.968335 -1.457322 4 8 0 -0.806743 0.324183 -1.242211 5 7 0 -2.179170 1.995266 0.817356 6 7 0 1.579163 -1.054158 0.211627 7 7 0 -1.962224 2.760212 -0.286345 8 7 0 -3.823765 3.453710 0.815086 9 7 0 8.723771 0.738502 -1.710618 10 6 0 -1.513734 -0.180205 -0.133337 11 6 0 -0.856698 -1.544533 0.238355 12 6 0 -1.372950 0.814579 1.041408 13 6 0 -2.986641 -0.400612 -0.481982 14 6 0 -0.766553 -2.453881 -0.982228 15 6 0 0.496952 -1.363082 0.859033 16 6 0 -3.939590 -0.779070 0.462791 17 6 0 -3.447634 -0.224890 -1.788375 18 6 0 2.662796 -0.926885 1.050651 19 6 0 -5.278875 -0.974958 0.170439 20 6 0 -4.780897 -0.412437 -2.135756 21 6 0 -3.297628 2.415348 1.441787 22 6 0 2.386138 -1.148465 2.380878 23 6 0 -5.677609 -0.784527 -1.145190 24 6 0 3.964301 -0.576061 0.479906 25 6 0 -2.976896 3.615967 -0.229211 26 6 0 5.122742 -0.506984 1.268610 27 6 0 4.066884 -0.297434 -0.891502 28 6 0 6.343998 -0.169974 0.712348 29 6 0 5.284707 0.040233 -1.457499 30 6 0 6.437390 0.107904 -0.660672 31 6 0 7.693332 0.454393 -1.237913 32 1 0 -1.511468 -2.000794 0.991008 33 1 0 -0.322088 1.109989 1.118393 34 1 0 -1.687077 0.376538 1.990282 35 1 0 -0.103441 -2.011874 -1.726874 36 1 0 -1.752444 -2.597218 -1.432297 37 1 0 -0.369700 -3.432312 -0.702375 38 1 0 -1.020974 1.272072 -1.307953 39 1 0 -2.720775 0.060931 -2.541496 40 1 0 -5.983195 -1.262456 0.940907 41 1 0 -5.129133 -0.274061 -3.152624 42 1 0 -3.673214 1.939426 2.337725 43 1 0 3.057186 -1.110510 3.227268 44 1 0 -3.097166 4.390719 -0.973201 45 1 0 5.070717 -0.725198 2.331581 46 1 0 3.169443 -0.350011 -1.498760 47 1 0 7.235289 -0.120331 1.329304 48 1 0 5.356484 0.255363 -2.518797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404294 0.000000 3 F 8.718609 4.687336 0.000000 4 O 4.532041 4.262740 6.299325 0.000000 5 N 4.907834 3.390103 6.073938 2.986284 0.000000 6 N 2.574542 5.360756 8.709285 3.115448 4.877598 7 N 5.830757 4.530630 6.350899 2.860604 1.360281 8 N 6.985327 4.519157 5.882715 4.809245 2.198126 9 N 9.358822 12.869650 15.786643 9.551008 11.262514 10 C 3.783317 2.886358 5.668001 1.408491 2.465623 11 C 2.841034 3.149022 6.368581 2.384674 3.822872 12 C 3.515244 2.899817 6.382023 2.403330 1.447139 13 C 4.956831 2.373494 4.138489 2.419759 2.842625 14 C 3.984916 4.182524 6.394846 2.790492 5.002889 15 C 1.759472 4.168326 7.826308 2.993612 4.294400 16 C 5.189206 1.359603 3.591052 3.733488 3.304805 17 C 6.195503 3.619264 3.613489 2.752105 3.650744 18 C 2.546581 6.256537 9.952356 4.342820 5.660215 19 C 6.504293 2.341722 2.346010 4.866550 4.341532 20 C 7.349384 4.115208 2.356686 4.139436 4.613771 21 C 5.758479 3.398024 5.773030 4.216791 1.348083 22 C 1.713110 5.976110 10.112837 5.048758 5.759313 23 C 7.457602 3.598089 1.340544 4.996398 4.880360 24 C 3.980623 7.635090 11.109825 5.151601 6.668421 25 C 6.946197 5.019271 6.201232 4.070820 2.087665 26 C 4.701347 8.702024 12.403084 6.492599 7.731934 27 C 4.981124 8.094083 11.070015 4.925610 6.869487 28 C 6.075532 9.983850 13.511542 7.429508 8.794526 29 C 6.295718 9.456994 12.294432 6.101864 8.044040 30 C 6.771880 10.334227 13.472383 7.270655 8.943814 31 C 8.192643 11.723949 14.732120 8.501073 10.201212 32 H 2.795744 2.416712 6.069362 3.299913 4.055179 33 H 3.206511 3.889504 7.424668 2.534726 2.079205 34 H 3.140730 2.307291 6.448707 3.350633 2.058687 35 H 4.426889 5.013305 6.948937 2.487306 5.180630 36 H 4.848730 4.010508 5.464329 3.076535 5.131661 37 H 3.959929 4.721611 7.083959 3.820169 5.919660 38 H 5.116189 4.557230 6.357064 0.974018 2.526137 39 H 6.390416 4.492903 4.502907 2.328296 3.913678 40 H 6.920019 2.579687 2.609294 5.837730 5.009853 41 H 8.304046 5.198661 2.595872 4.763469 5.441771 42 H 5.615267 2.958566 5.806458 4.862264 2.132324 43 H 2.447909 6.775007 11.066874 6.079847 6.547744 44 H 7.905203 6.021790 6.628681 4.674946 3.128420 45 H 4.422533 8.647158 12.623490 6.958285 7.890163 46 H 4.909618 7.493745 10.156652 4.041090 6.282705 47 H 6.775593 10.830121 14.499171 8.454854 9.662809 48 H 7.123609 9.956310 12.430773 6.294424 8.422782 6 7 8 9 10 6 N 0.000000 7 N 5.228653 0.000000 8 N 7.062342 2.271437 0.000000 9 N 7.612757 10.968425 13.084043 0.000000 10 C 3.232461 2.978357 4.409205 10.398958 0.000000 11 C 2.484875 4.475302 5.841108 10.039728 1.559243 12 C 3.591057 2.428098 3.608702 10.465334 1.545781 13 C 4.664202 3.328440 4.151982 11.829661 1.529572 14 C 2.981090 5.394501 6.890320 10.039328 2.539389 15 C 1.298364 4.935686 6.470859 8.871320 2.535124 16 C 5.531310 4.122827 4.248995 12.937829 2.568810 17 C 5.473242 3.656962 4.522343 12.209720 2.545804 18 C 1.376380 6.064079 7.830746 6.865387 4.404856 19 C 6.858619 5.016007 4.705956 14.231950 3.860078 20 C 6.809726 4.629356 4.956880 13.560290 3.839006 21 C 6.110143 2.211035 1.322033 12.540474 3.521390 22 C 2.316409 6.426514 7.886357 7.776026 4.740021 23 C 7.387448 5.206427 5.024149 14.492725 4.327460 24 C 2.447332 6.844089 8.775271 5.401761 5.526449 25 C 6.539272 1.328586 1.354279 12.140015 4.069516 26 C 3.738123 7.955450 9.794527 4.836780 6.790806 27 C 2.824584 6.787160 8.902014 4.840528 5.633103 28 C 4.871977 8.864350 10.794678 3.515595 7.903116 29 C 4.208887 7.828659 9.989031 3.518353 6.929704 30 C 5.070864 8.816369 10.893282 2.593757 7.973798 31 C 6.462194 9.972564 12.077013 1.168748 9.294776 32 H 3.324989 4.949948 5.926996 10.934470 2.139789 33 H 3.020019 2.717824 4.224543 9.485192 2.156722 34 H 3.984825 3.307663 3.926259 11.055018 2.202218 35 H 2.739737 5.320056 7.083430 9.245783 2.807720 36 H 4.022826 5.482634 6.779000 10.997980 2.754312 37 H 3.207660 6.407540 7.851787 10.055021 3.494112 38 H 3.805415 2.035730 4.137932 9.767645 1.931747 39 H 5.226143 3.598225 4.898386 11.494654 2.704501 40 H 7.600296 5.818610 5.188564 15.077442 4.722431 41 H 7.545063 5.239435 5.598481 13.964512 4.711265 42 H 6.408534 3.238352 2.152708 13.096432 3.906704 43 H 3.358842 7.247237 8.602222 7.740268 5.749125 44 H 7.274514 2.102004 2.145671 12.394234 4.909784 45 H 4.097972 8.274290 9.943584 5.641506 7.051796 46 H 2.439310 6.121882 8.290183 5.663948 4.881122 47 H 5.840634 9.772517 11.633610 3.492034 8.870643 48 H 4.841303 8.051186 10.277216 3.496455 7.285604 11 12 13 14 15 11 C 0.000000 12 C 2.544960 0.000000 13 C 2.522716 2.530099 0.000000 14 C 1.524750 3.891741 3.065119 0.000000 15 C 1.500178 2.876109 3.854879 2.485262 0.000000 16 C 3.184419 3.076062 1.394251 3.867975 4.492325 17 C 3.544296 3.659574 1.396444 3.578612 4.885080 18 C 3.664445 4.395456 5.877250 4.269046 2.217627 19 C 4.459223 4.383751 2.451502 4.886399 5.829663 20 C 4.724127 4.818095 2.440177 4.648987 6.142326 21 C 4.804898 2.535182 3.424504 5.999298 5.386555 22 C 3.906822 4.447299 6.133678 4.791038 2.435384 23 C 5.072769 5.086102 2.797953 5.189583 6.517425 24 C 4.923243 5.543953 7.019374 5.295755 3.575703 25 C 5.598627 3.469134 4.024537 6.503515 6.167887 26 C 6.155618 6.632659 8.296866 6.598520 4.722138 27 C 5.203219 5.879158 7.066156 5.293449 4.116356 28 C 7.346027 7.786458 9.409594 7.658182 5.969336 29 C 6.565384 7.153220 8.340335 6.562335 5.500747 30 C 7.532763 8.024829 9.439432 7.652642 6.305720 31 C 8.903825 9.355347 10.740777 8.949474 7.712865 32 H 1.096989 2.819229 2.628007 2.157278 2.111360 33 H 2.847238 1.094306 3.455859 4.160689 2.618049 34 H 2.729339 1.091292 2.899123 4.206477 3.012637 35 H 2.155905 4.154981 3.529697 1.090681 2.732822 36 H 2.168313 4.231264 2.692846 1.093201 3.439922 37 H 2.164683 4.699295 4.011005 1.092309 2.733275 38 H 3.217347 2.419232 2.709972 3.748807 3.734162 39 H 3.712124 3.901514 2.127276 3.546064 4.893380 40 H 5.182096 5.057522 3.427349 5.686062 6.481445 41 H 5.600583 5.734453 3.426167 5.338009 6.995155 42 H 4.947533 2.870006 3.727989 6.226709 5.521175 43 H 4.943731 5.301892 7.126734 5.843414 3.496732 44 H 6.458698 4.452005 4.817714 7.230518 7.027162 45 H 6.339335 6.749542 8.540639 6.931334 4.847126 46 H 4.544696 5.333110 6.239693 4.492787 3.705092 47 H 8.288473 8.663644 10.384950 8.649747 6.868099 48 H 7.031724 7.633680 8.613168 6.869689 6.135483 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630153 6.774232 0.000000 19 C 1.384747 2.784421 7.990445 0.000000 20 C 2.755841 1.390481 8.113348 2.425479 0.000000 21 C 3.402184 4.174602 6.844718 4.127450 4.795338 22 C 6.620449 7.229699 1.376641 7.979258 8.503417 23 C 2.367771 2.387398 8.625795 1.387852 1.386998 24 C 7.906516 7.759201 1.463811 9.256954 9.129455 25 C 4.552142 4.171903 7.354025 5.151255 4.808053 26 C 9.102155 9.103629 2.505026 10.469890 10.472856 27 C 8.134476 7.568197 2.477827 9.430268 8.935581 28 C 10.304633 10.106072 3.773409 11.663312 11.486243 29 C 9.457612 8.742628 3.755070 10.736389 10.098581 30 C 10.475238 9.954705 4.271648 11.795516 11.326809 31 C 11.821112 11.175220 5.696644 13.126487 12.536503 32 H 2.769007 3.824597 4.310605 3.989865 4.794653 33 H 4.133362 4.472163 3.614275 5.460344 5.726102 34 H 2.956767 4.211831 4.637156 4.247279 5.217124 35 H 4.585899 3.792191 4.067421 5.608930 4.960239 36 H 3.417693 2.937414 5.333797 4.199548 3.799954 37 H 4.597980 4.576093 4.306542 5.558812 5.534698 38 H 3.982592 2.891432 4.895773 5.036319 4.202362 39 H 3.349156 1.084992 6.546918 3.869306 2.152395 40 H 2.153736 3.867117 8.653197 1.082748 3.410852 41 H 3.839436 2.165879 8.877379 3.399475 1.083715 42 H 3.313088 4.664746 7.072293 3.971008 5.173997 43 H 7.530409 8.261579 2.219667 8.879892 9.522861 44 H 5.431250 4.700126 8.096299 5.904089 5.220804 45 H 9.202223 9.475582 2.734875 10.575773 10.821701 46 H 7.387159 6.624593 2.662512 8.634283 7.976062 47 H 11.227765 11.129048 4.651437 12.596732 12.509225 48 H 9.817174 8.847409 4.625432 11.038865 10.166571 21 22 23 24 25 21 C 0.000000 22 C 6.774057 0.000000 23 C 4.753521 8.808497 0.000000 24 C 7.912607 2.536127 9.780124 0.000000 25 C 2.082448 7.633775 5.243779 8.139789 0.000000 26 C 8.914742 3.022853 11.070277 1.403143 9.211207 27 C 8.187762 3.775928 9.759957 1.403181 8.085058 28 C 10.008842 4.405235 12.179785 2.425262 10.104403 29 C 9.365015 4.954578 10.997734 2.424217 9.085629 30 C 10.223268 5.219400 12.157483 2.808005 10.055916 31 C 11.481608 6.620507 13.428536 4.233014 11.174381 32 H 4.784963 4.224870 4.837290 5.681121 5.931646 33 H 3.265330 3.745527 6.115113 4.650115 3.891525 34 H 2.655460 4.366839 5.206112 5.926783 4.133242 35 H 6.312173 4.880277 5.737254 4.845407 6.494023 36 H 5.981118 5.810942 4.333036 6.357891 6.445958 37 H 6.882247 4.724092 5.948172 5.323488 7.529914 38 H 3.748507 5.574485 5.093166 5.609368 3.237771 39 H 4.662894 7.195342 3.377475 7.363754 4.248593 40 H 4.581418 8.493070 2.161851 9.981801 5.848592 41 H 5.629915 9.373554 2.142708 9.796787 5.320788 42 H 1.081791 6.800932 4.854710 8.252927 3.144012 43 H 7.483534 1.080798 9.773500 2.942192 8.408150 44 H 3.126411 8.485225 5.785451 8.754699 1.080845 45 H 8.982425 2.718189 11.296813 2.162197 9.495655 46 H 7.623452 4.037658 8.864770 2.144299 7.424165 47 H 10.834420 5.067261 13.164620 3.410063 10.985337 48 H 9.759375 5.899195 11.167783 3.409055 9.272599 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716832 3.719728 2.452357 2.453818 1.425010 32 H 6.805973 6.128889 8.070805 7.506595 8.388027 33 H 5.681843 5.028279 6.799992 6.262248 7.061147 34 H 6.904712 6.470469 8.150458 7.784990 8.550245 35 H 6.208913 4.585713 7.135256 5.771988 6.957925 36 H 7.676728 6.280608 8.720286 7.515203 8.659473 37 H 6.527576 5.435670 7.597239 6.678406 7.672766 38 H 6.895576 5.340700 7.771997 6.426617 7.576375 39 H 8.738431 6.994513 9.633843 8.078565 9.349422 40 H 11.136425 10.261241 12.377619 11.593747 12.598170 41 H 11.167027 9.469949 12.107088 10.555581 11.838082 42 H 9.192212 8.679894 10.365132 9.912367 10.703699 43 H 2.909829 4.317968 4.244121 5.313483 5.293995 44 H 9.827518 8.562071 10.619632 9.456061 10.456957 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390922 1.084863 3.872882 2.151357 3.404638 47 H 2.148498 3.873260 1.085126 3.405411 2.156094 48 H 3.870434 2.148661 3.405347 1.085259 2.154699 31 32 33 34 35 31 C 0.000000 32 H 9.783883 0.000000 33 H 8.380271 3.332840 0.000000 34 H 9.920654 2.584781 1.778014 0.000000 35 H 8.192145 3.060971 4.229584 4.693576 0.000000 36 H 9.928384 2.507230 4.721793 4.534484 1.774433 37 H 8.966926 2.494079 4.893871 4.846981 1.771479 38 H 8.752865 4.029573 2.530192 3.481958 3.435354 39 H 10.502750 4.265175 4.499890 4.658878 3.436649 40 H 13.955007 4.532549 6.140695 4.716367 6.500014 41 H 12.985083 5.765310 6.577603 6.222581 5.505482 42 H 12.007868 4.691708 3.661254 2.551093 6.699030 43 H 6.624245 5.163919 4.560424 5.123425 5.945212 44 H 11.489108 6.871972 4.779018 5.185001 7.107996 45 H 4.583757 6.837356 5.824267 6.855516 6.700635 46 H 4.602248 5.552923 4.601291 6.023875 3.677716 47 H 2.670341 8.953007 7.659773 8.960602 8.171605 48 H 2.672290 8.036027 6.797479 8.364103 5.964754 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939786 4.787705 0.000000 39 H 3.038707 4.594852 2.424420 0.000000 40 H 5.031197 6.238588 6.008731 4.951956 0.000000 41 H 4.445066 6.215342 4.761335 2.507167 4.296900 42 H 6.203512 7.000785 4.557489 5.314384 4.187978 43 H 6.859621 5.707575 6.548001 8.248378 9.326255 44 H 7.130941 8.289285 3.761462 4.620421 6.629582 45 H 8.014160 6.792017 7.371839 9.223460 11.153995 46 H 5.411037 4.760288 4.497461 5.995901 9.516055 47 H 9.723207 8.540070 8.778371 10.683593 13.273418 48 H 7.736573 7.048937 6.570526 8.079630 11.952475 41 42 43 44 45 41 H 0.000000 42 H 6.096159 0.000000 43 H 10.412420 7.442559 0.000000 44 H 5.535246 4.159676 9.261939 0.000000 45 H 11.589520 9.140930 2.237192 10.188647 0.000000 46 H 8.462115 8.172031 4.788142 7.875349 4.292682 47 H 13.152576 11.146971 4.694599 11.506987 2.460852 48 H 10.518089 10.390251 6.337952 9.536993 4.956745 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487992 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910820 0.0614867 0.0598794 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1389284440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1344274549 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= 0.000002 -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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001465 -0.000004446 -0.000002558 2 9 -0.000000980 -0.000002863 -0.000002679 3 9 0.000000767 0.000002750 -0.000004507 4 8 0.000000157 0.000002019 0.000000637 5 7 0.000000172 -0.000000932 0.000003104 6 7 0.000000234 -0.000000246 -0.000000844 7 7 0.000000671 0.000000887 0.000003771 8 7 -0.000000429 -0.000001680 0.000004406 9 7 0.000000707 0.000002610 0.000005487 10 6 0.000000220 -0.000000334 -0.000000907 11 6 -0.000000712 -0.000000135 -0.000002559 12 6 -0.000000853 -0.000001950 0.000000706 13 6 0.000000426 0.000000867 -0.000001931 14 6 0.000000295 0.000001600 -0.000004179 15 6 -0.000000345 -0.000001624 -0.000001677 16 6 -0.000000476 -0.000000808 -0.000003126 17 6 0.000000779 0.000003248 -0.000001670 18 6 -0.000000865 -0.000002028 -0.000000464 19 6 -0.000000067 -0.000000094 -0.000003707 20 6 0.000000981 0.000003837 -0.000002672 21 6 -0.000001006 -0.000002402 0.000002872 22 6 -0.000000925 -0.000004299 -0.000000213 23 6 0.000000341 0.000002098 -0.000003687 24 6 -0.000000101 -0.000001103 0.000001030 25 6 0.000000344 0.000000263 0.000004831 26 6 -0.000000379 -0.000002381 0.000001659 27 6 0.000000248 0.000001344 0.000001721 28 6 -0.000000478 -0.000001502 0.000002835 29 6 0.000000788 0.000002300 0.000002499 30 6 0.000000386 0.000000902 0.000003515 31 6 0.000000649 0.000001557 0.000004248 32 1 -0.000000324 -0.000001681 -0.000003923 33 1 -0.000000480 -0.000001788 0.000001835 34 1 -0.000000775 -0.000003298 0.000000148 35 1 0.000000742 0.000002938 -0.000003326 36 1 0.000000550 0.000002442 -0.000005093 37 1 0.000000192 0.000001195 -0.000005830 38 1 0.000000759 0.000002235 0.000002009 39 1 0.000001167 0.000004353 -0.000000961 40 1 -0.000000491 -0.000001423 -0.000004654 41 1 0.000001404 0.000005517 -0.000002529 42 1 -0.000000895 -0.000003727 0.000002058 43 1 -0.000001543 -0.000005504 -0.000000345 44 1 0.000000625 0.000001740 0.000006292 45 1 -0.000001068 -0.000004257 0.000001219 46 1 0.000000579 0.000002365 0.000000931 47 1 -0.000000655 -0.000002597 0.000003224 48 1 0.000001131 0.000004039 0.000003002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000002368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000122 Search for a local minimum. Step number 16 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.11D-10 DEPred=-6.27D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00172 0.00239 0.00452 0.00476 0.00517 Eigenvalues --- 0.00863 0.00949 0.01321 0.01477 0.01529 Eigenvalues --- 0.01745 0.01820 0.01923 0.02020 0.02043 Eigenvalues --- 0.02084 0.02120 0.02129 0.02169 0.02172 Eigenvalues --- 0.02178 0.02187 0.02207 0.02213 0.02233 Eigenvalues --- 0.02236 0.02244 0.02259 0.02271 0.02278 Eigenvalues --- 0.02431 0.02458 0.02539 0.02926 0.03087 Eigenvalues --- 0.04095 0.04812 0.04868 0.05238 0.05447 Eigenvalues --- 0.05629 0.05736 0.05953 0.06208 0.06627 Eigenvalues --- 0.07244 0.08125 0.08609 0.09319 0.12731 Eigenvalues --- 0.15167 0.15837 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16015 0.16032 0.16067 0.16208 0.17258 Eigenvalues --- 0.17998 0.19492 0.19969 0.21635 0.22087 Eigenvalues --- 0.22406 0.22728 0.22973 0.23460 0.23507 Eigenvalues --- 0.23831 0.24028 0.24646 0.24818 0.24995 Eigenvalues --- 0.25017 0.25178 0.25666 0.25809 0.26122 Eigenvalues --- 0.27984 0.28239 0.28892 0.29321 0.30367 Eigenvalues --- 0.31576 0.32916 0.33429 0.34007 0.34369 Eigenvalues --- 0.34443 0.34544 0.34758 0.34807 0.35240 Eigenvalues --- 0.35319 0.35374 0.35390 0.35441 0.35559 Eigenvalues --- 0.35668 0.35800 0.35884 0.35927 0.36074 Eigenvalues --- 0.37276 0.39535 0.41465 0.41733 0.42348 Eigenvalues --- 0.43032 0.44149 0.44678 0.45163 0.45272 Eigenvalues --- 0.46586 0.46986 0.47113 0.47162 0.47468 Eigenvalues --- 0.47993 0.48023 0.48501 0.48863 0.50850 Eigenvalues --- 0.52834 0.53112 0.54691 0.57168 0.57393 Eigenvalues --- 0.60560 0.64402 1.22251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.94506916D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72077981D-03 Quartic linear search produced a step of 0.07094. Iteration 1 RMS(Cart)= 0.00001849 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 3.32492 -0.00000 -0.00000 -0.00000 -0.00000 3.32492 R2 3.23731 0.00000 -0.00000 -0.00000 -0.00000 3.23731 R3 2.56928 0.00000 -0.00000 0.00000 0.00000 2.56928 R4 2.53326 -0.00000 0.00000 -0.00000 -0.00000 2.53326 R5 2.66166 -0.00000 -0.00000 -0.00000 -0.00000 2.66166 R6 1.84063 -0.00000 -0.00000 -0.00000 -0.00000 1.84063 R7 2.57056 0.00000 0.00000 0.00000 0.00000 2.57056 R8 2.73470 -0.00000 0.00000 0.00000 0.00000 2.73470 R9 2.54751 0.00000 0.00000 0.00000 0.00000 2.54751 R10 2.45355 0.00000 0.00000 0.00000 0.00000 2.45355 R11 2.60098 -0.00000 0.00000 0.00000 0.00000 2.60098 R12 2.51066 -0.00000 -0.00000 -0.00000 -0.00000 2.51066 R13 2.49828 -0.00000 -0.00000 -0.00000 -0.00000 2.49828 R14 2.55922 0.00000 -0.00000 0.00000 0.00000 2.55922 R15 2.20861 -0.00000 -0.00000 -0.00000 -0.00000 2.20861 R16 2.94654 -0.00000 0.00000 -0.00000 -0.00000 2.94654 R17 2.92110 0.00000 -0.00000 -0.00000 -0.00000 2.92110 R18 2.89047 0.00000 -0.00000 -0.00000 -0.00000 2.89047 R19 2.88136 0.00000 -0.00000 -0.00000 -0.00000 2.88136 R20 2.83493 0.00000 -0.00000 -0.00000 -0.00000 2.83493 R21 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 R22 2.06794 0.00000 -0.00000 -0.00000 -0.00000 2.06794 R23 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R24 2.63475 0.00000 -0.00000 0.00000 0.00000 2.63475 R25 2.63890 0.00000 0.00000 -0.00000 -0.00000 2.63890 R26 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R30 2.62763 -0.00000 0.00000 -0.00000 -0.00000 2.62763 R31 2.05034 0.00000 -0.00000 0.00000 0.00000 2.05034 R32 2.60147 0.00000 -0.00000 0.00000 0.00000 2.60147 R33 2.76620 0.00000 -0.00000 0.00000 0.00000 2.76620 R34 2.62266 -0.00000 0.00000 0.00000 0.00000 2.62266 R35 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R36 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R37 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R38 2.04429 0.00000 -0.00000 0.00000 0.00000 2.04429 R39 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R40 2.65156 0.00000 0.00000 0.00000 0.00000 2.65156 R41 2.65163 0.00000 -0.00000 0.00000 0.00000 2.65163 R42 2.04250 -0.00000 0.00000 0.00000 0.00000 2.04250 R43 2.61471 -0.00000 -0.00000 -0.00000 -0.00000 2.61471 R44 2.05297 -0.00000 -0.00000 -0.00000 -0.00000 2.05297 R45 2.61675 0.00000 -0.00000 0.00000 0.00000 2.61675 R46 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R47 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R48 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R49 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R50 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R51 2.69288 0.00000 -0.00000 0.00000 0.00000 2.69288 A1 1.55431 0.00000 0.00000 0.00000 0.00000 1.55431 A2 1.86631 0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 2.08929 -0.00000 -0.00000 -0.00000 -0.00000 2.08929 A4 1.91019 0.00000 -0.00000 0.00000 -0.00000 1.91019 A5 2.27148 -0.00000 -0.00000 -0.00000 -0.00000 2.27148 A6 1.95441 -0.00000 -0.00000 -0.00000 -0.00000 1.95441 A7 1.77779 -0.00000 0.00000 -0.00000 -0.00000 1.77779 A8 1.78317 0.00000 -0.00000 0.00000 0.00000 1.78317 A9 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A11 1.93425 -0.00000 0.00000 -0.00000 -0.00000 1.93425 A12 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A13 1.91136 0.00000 -0.00000 0.00000 0.00000 1.91137 A14 1.93228 -0.00000 -0.00000 0.00000 0.00000 1.93228 A15 1.93470 -0.00000 0.00000 -0.00000 -0.00000 1.93470 A16 1.95305 0.00000 0.00000 0.00000 0.00000 1.95306 A17 1.85039 0.00000 -0.00000 -0.00000 -0.00000 1.85039 A18 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A19 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A20 1.88075 -0.00000 -0.00000 -0.00000 -0.00000 1.88075 A21 1.93548 -0.00000 0.00000 -0.00000 -0.00000 1.93548 A22 1.90248 -0.00000 0.00000 -0.00000 -0.00000 1.90248 A23 1.87732 0.00000 -0.00000 0.00000 0.00000 1.87732 A24 1.89089 0.00000 -0.00000 -0.00000 -0.00000 1.89088 A25 1.95655 0.00000 0.00000 0.00000 0.00000 1.95655 A26 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90034 A27 2.14459 0.00000 -0.00000 0.00000 0.00000 2.14459 A28 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A29 2.02912 -0.00000 0.00000 -0.00000 -0.00000 2.02912 A30 1.91855 -0.00000 -0.00000 -0.00000 -0.00000 1.91855 A31 1.93312 0.00000 0.00000 0.00000 0.00000 1.93312 A32 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A33 1.89690 -0.00000 -0.00000 -0.00000 -0.00000 1.89690 A34 1.89340 -0.00000 -0.00000 -0.00000 -0.00000 1.89340 A35 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A38 2.18289 0.00000 0.00000 0.00000 0.00000 2.18289 A39 2.07784 0.00000 -0.00000 0.00000 0.00000 2.07784 A40 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 A41 2.16082 -0.00000 0.00000 -0.00000 -0.00000 2.16082 A42 2.13327 0.00000 0.00000 0.00000 0.00000 2.13327 A43 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 A44 2.09957 -0.00000 -0.00000 -0.00000 -0.00000 2.09957 A45 1.99976 0.00000 0.00000 0.00000 0.00000 1.99976 A46 2.07658 -0.00000 -0.00000 -0.00000 -0.00000 2.07658 A47 2.20684 -0.00000 -0.00000 -0.00000 -0.00000 2.20684 A48 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A49 2.11352 0.00000 0.00000 0.00000 0.00000 2.11352 A50 2.12245 -0.00000 -0.00000 -0.00000 -0.00000 2.12245 A51 2.06880 0.00000 -0.00000 -0.00000 -0.00000 2.06880 A52 2.12387 0.00000 0.00000 -0.00000 -0.00000 2.12387 A53 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A54 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A55 2.13481 0.00000 0.00000 0.00000 0.00000 2.13481 A56 2.21426 0.00000 -0.00000 -0.00000 -0.00000 2.21426 A57 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A58 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.24757 0.00000 0.00000 0.00000 0.00000 2.24758 A60 2.06977 -0.00000 -0.00000 -0.00000 -0.00000 2.06977 A61 2.08628 -0.00000 0.00000 0.00000 0.00000 2.08628 A62 2.12713 0.00000 -0.00000 0.00000 0.00000 2.12713 A63 2.12551 0.00000 -0.00000 -0.00000 -0.00000 2.12551 A64 2.08710 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.07058 -0.00000 0.00000 0.00000 0.00000 2.07058 A66 2.01924 0.00000 0.00000 0.00000 0.00000 2.01924 A67 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A68 2.14967 -0.00000 -0.00000 -0.00000 -0.00000 2.14967 A69 2.11148 0.00000 -0.00000 -0.00000 -0.00000 2.11148 A70 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A71 2.07665 -0.00000 -0.00000 0.00000 0.00000 2.07665 A72 2.10855 -0.00000 -0.00000 -0.00000 -0.00000 2.10854 A73 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A74 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A75 2.09449 0.00000 -0.00000 -0.00000 -0.00000 2.09449 A76 2.10312 -0.00000 0.00000 0.00000 0.00000 2.10312 A77 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A78 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A79 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A80 2.08465 0.00000 -0.00000 -0.00000 -0.00000 2.08465 A81 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A82 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A83 2.10111 -0.00000 -0.00000 -0.00000 -0.00000 2.10111 A84 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A85 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D2 -3.11705 -0.00000 0.00000 -0.00000 -0.00000 -3.11705 D3 -0.00663 0.00000 0.00000 -0.00000 -0.00000 -0.00663 D4 3.14065 -0.00000 -0.00000 -0.00000 -0.00001 3.14065 D5 -2.84603 0.00000 0.00000 0.00000 0.00001 -2.84602 D6 -0.77223 0.00000 0.00000 0.00000 0.00000 -0.77222 D7 1.35611 0.00000 0.00000 0.00000 0.00000 1.35612 D8 3.00832 -0.00000 -0.00000 -0.00002 -0.00002 3.00830 D9 0.01754 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-0.00000 -0.00000 -0.00000 -3.12917 D28 -0.00840 0.00000 -0.00000 0.00000 0.00000 -0.00840 D29 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D30 -0.90946 0.00000 -0.00000 0.00000 0.00000 -0.90946 D31 1.25182 -0.00000 -0.00000 -0.00000 -0.00000 1.25182 D32 -2.98543 -0.00000 -0.00000 -0.00000 -0.00000 -2.98543 D33 -2.96842 0.00000 -0.00000 0.00000 0.00000 -2.96842 D34 -0.80713 0.00000 -0.00000 0.00000 0.00000 -0.80713 D35 1.23880 0.00000 -0.00000 0.00000 0.00000 1.23880 D36 1.18634 -0.00000 0.00000 0.00000 0.00000 1.18635 D37 -2.93555 -0.00000 0.00000 -0.00000 -0.00000 -2.93555 D38 -0.88962 -0.00000 0.00000 -0.00000 -0.00000 -0.88962 D39 1.28504 -0.00000 -0.00000 -0.00000 -0.00000 1.28504 D40 -0.80217 0.00000 -0.00000 0.00000 0.00000 -0.80217 D41 -2.89955 -0.00000 -0.00000 0.00000 0.00000 -2.89955 D42 -2.96047 -0.00000 -0.00000 -0.00000 -0.00000 -2.96047 D43 1.23551 -0.00000 -0.00000 0.00000 0.00000 1.23551 D44 -0.86187 -0.00000 -0.00000 -0.00000 -0.00000 -0.86187 D45 -0.84450 0.00000 -0.00000 0.00000 0.00000 -0.84450 D46 -2.93171 0.00000 -0.00000 0.00000 0.00000 -2.93171 D47 1.25409 0.00000 -0.00000 0.00000 0.00000 1.25410 D48 -3.03804 0.00000 -0.00000 0.00000 0.00000 -3.03803 D49 0.10081 0.00000 -0.00000 -0.00000 -0.00000 0.10081 D50 1.19253 0.00000 -0.00000 0.00000 0.00000 1.19253 D51 -1.95181 0.00000 -0.00000 -0.00000 -0.00000 -1.95181 D52 -0.92941 -0.00000 -0.00000 -0.00000 -0.00000 -0.92942 D53 2.20943 -0.00000 -0.00000 -0.00000 -0.00000 2.20943 D54 1.12041 -0.00000 0.00000 -0.00000 -0.00000 1.12041 D55 -0.97608 -0.00000 0.00000 -0.00000 0.00000 -0.97608 D56 -3.07324 -0.00000 0.00000 -0.00000 -0.00000 -3.07324 D57 -1.05495 0.00000 -0.00000 -0.00000 -0.00000 -1.05495 D58 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D59 1.03458 -0.00000 0.00000 -0.00000 -0.00000 1.03458 D60 -3.12557 0.00000 0.00000 -0.00000 -0.00000 -3.12557 D61 1.06112 0.00000 0.00000 0.00000 0.00000 1.06112 D62 -1.03604 0.00000 0.00000 -0.00000 -0.00000 -1.03604 D63 1.80436 0.00000 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-0.00000 0.00182 D82 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D84 -0.00730 -0.00000 0.00000 0.00000 0.00000 -0.00730 D85 0.00530 0.00000 -0.00000 0.00000 0.00000 0.00531 D86 3.14062 0.00000 0.00000 0.00001 0.00001 3.14062 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D89 -3.07600 0.00000 0.00000 0.00002 0.00002 -3.07598 D90 0.06735 0.00000 0.00000 0.00002 0.00002 0.06737 D91 0.06963 0.00000 0.00000 0.00003 0.00003 0.06966 D92 -3.07020 0.00000 0.00000 0.00003 0.00003 -3.07018 D93 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14063 D94 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00373 0.00000 -0.00000 -0.00000 -0.00000 -0.00373 D96 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D97 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13945 D98 -0.00251 0.00000 -0.00000 0.00000 0.00000 -0.00251 D99 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D100 3.14041 0.00000 -0.00000 -0.00000 -0.00000 3.14041 D101 -3.13839 0.00000 -0.00000 0.00000 0.00000 -3.13839 D102 0.00938 0.00000 -0.00000 0.00000 0.00000 0.00938 D103 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D104 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D105 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D106 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D107 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D108 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D109 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D110 -3.13997 0.00000 -0.00000 0.00000 0.00000 -3.13997 D111 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D113 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00007 D114 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D115 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D116 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D117 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14075 0.00000 -0.00000 0.00000 -0.00000 -3.14075 D119 3.13901 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D120 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D121 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D122 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D123 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D124 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.926056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730856 -1.534696 2.594424 2 9 0 -3.553985 -0.958559 1.754156 3 9 0 -6.968289 -0.968320 -1.457315 4 8 0 -0.806743 0.324179 -1.242207 5 7 0 -2.179165 1.995269 0.817354 6 7 0 1.579165 -1.054158 0.211627 7 7 0 -1.962218 2.760208 -0.286352 8 7 0 -3.823783 3.453687 0.815051 9 7 0 8.723771 0.738511 -1.710615 10 6 0 -1.513733 -0.180207 -0.133332 11 6 0 -0.856697 -1.544534 0.238361 12 6 0 -1.372947 0.814581 1.041409 13 6 0 -2.986641 -0.400612 -0.481977 14 6 0 -0.766552 -2.453882 -0.982221 15 6 0 0.496954 -1.363083 0.859035 16 6 0 -3.939591 -0.779067 0.462796 17 6 0 -3.447634 -0.224889 -1.788369 18 6 0 2.662799 -0.926888 1.050652 19 6 0 -5.278876 -0.974950 0.170445 20 6 0 -4.780898 -0.412430 -2.135749 21 6 0 -3.297635 2.415341 1.441769 22 6 0 2.386141 -1.148466 2.380879 23 6 0 -5.677611 -0.784517 -1.145183 24 6 0 3.964304 -0.576063 0.479906 25 6 0 -2.976905 3.615947 -0.229238 26 6 0 5.122750 -0.507015 1.268605 27 6 0 4.066879 -0.297405 -0.891496 28 6 0 6.344006 -0.170002 0.712343 29 6 0 5.284703 0.040265 -1.457492 30 6 0 6.437391 0.107908 -0.660670 31 6 0 7.693332 0.454401 -1.237912 32 1 0 -1.511465 -2.000792 0.991017 33 1 0 -0.322084 1.109991 1.118389 34 1 0 -1.687071 0.376544 1.990286 35 1 0 -0.103441 -2.011874 -1.726868 36 1 0 -1.752443 -2.597221 -1.432290 37 1 0 -0.369697 -3.432313 -0.702369 38 1 0 -1.020971 1.272069 -1.307948 39 1 0 -2.720774 0.060929 -2.541491 40 1 0 -5.983198 -1.262445 0.940914 41 1 0 -5.129134 -0.274052 -3.152618 42 1 0 -3.673223 1.939424 2.337710 43 1 0 3.057188 -1.110506 3.227271 44 1 0 -3.097179 4.390691 -0.973237 45 1 0 5.070731 -0.725257 2.331570 46 1 0 3.169434 -0.349961 -1.498750 47 1 0 7.235301 -0.120382 1.329295 48 1 0 5.356475 0.255420 -2.518785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404298 0.000000 3 F 8.718612 4.687335 0.000000 4 O 4.532038 4.262740 6.299323 0.000000 5 N 4.907836 3.390107 6.073935 2.986281 0.000000 6 N 2.574542 5.360761 8.709288 3.115447 4.877597 7 N 5.830756 4.530632 6.350892 2.860597 1.360282 8 N 6.985332 4.519140 5.882662 4.809227 2.198126 9 N 9.358821 12.869653 15.786645 9.551009 11.262508 10 C 3.783316 2.886360 5.668000 1.408490 2.465623 11 C 2.841031 3.149026 6.368586 2.384673 3.822872 12 C 3.515244 2.899821 6.382022 2.403328 1.447139 13 C 4.956831 2.373494 4.138489 2.419758 2.842626 14 C 3.984912 4.182527 6.394853 2.790490 5.002888 15 C 1.759470 4.168332 7.826312 2.993610 4.294400 16 C 5.189209 1.359603 3.591052 3.733487 3.304807 17 C 6.195502 3.619264 3.613489 2.752103 3.650740 18 C 2.546580 6.256542 9.952360 4.342821 5.660216 19 C 6.504296 2.341721 2.346010 4.866549 4.341532 20 C 7.349385 4.115208 2.356685 4.139435 4.613767 21 C 5.758484 3.398014 5.773001 4.216780 1.348084 22 C 1.713110 5.976115 10.112841 5.048757 5.759314 23 C 7.457605 3.598089 1.340544 4.996396 4.880357 24 C 3.980622 7.635095 11.109828 5.151602 6.668420 25 C 6.946199 5.019261 6.201195 4.070804 2.087664 26 C 4.701346 8.702033 12.403090 6.492607 7.731947 27 C 4.981122 8.094083 11.070014 4.925603 6.869468 28 C 6.075531 9.983858 13.511547 7.429515 8.794536 29 C 6.295717 9.456994 12.294431 6.101857 8.044022 30 C 6.771878 10.334231 13.472385 7.270656 8.943809 31 C 8.192642 11.723953 14.732121 8.501074 10.201205 32 H 2.795740 2.416716 6.069370 3.299912 4.055180 33 H 3.206514 3.889509 7.424665 2.534720 2.079204 34 H 3.140731 2.307298 6.448711 3.350632 2.058688 35 H 4.426885 5.013307 6.948942 2.487303 5.180626 36 H 4.848727 4.010512 5.464338 3.076534 5.131661 37 H 3.959926 4.721617 7.083969 3.820166 5.919660 38 H 5.116184 4.557230 6.357062 0.974018 2.526131 39 H 6.390414 4.492903 4.502907 2.328294 3.913674 40 H 6.920024 2.579687 2.609293 5.837729 5.009854 41 H 8.304047 5.198661 2.595872 4.763466 5.441765 42 H 5.615276 2.958557 5.806432 4.862256 2.132325 43 H 2.447908 6.775010 11.066876 6.079845 6.547742 44 H 7.905205 6.021778 6.628636 4.674928 3.128420 45 H 4.422533 8.647170 12.623498 6.958297 7.890190 46 H 4.909616 7.493741 10.156649 4.041072 6.282671 47 H 6.775592 10.830131 14.499178 8.454864 9.662827 48 H 7.123607 9.956308 12.430771 6.294413 8.422753 6 7 8 9 10 6 N 0.000000 7 N 5.228649 0.000000 8 N 7.062339 2.271438 0.000000 9 N 7.612757 10.968415 13.084047 0.000000 10 C 3.232462 2.978354 4.409189 10.398960 0.000000 11 C 2.484876 4.475299 5.841094 10.039729 1.559243 12 C 3.591057 2.428097 3.608700 10.465330 1.545781 13 C 4.664204 3.328438 4.151952 11.829662 1.529571 14 C 2.981089 5.394496 6.890299 10.039330 2.539388 15 C 1.298365 4.935683 6.470856 8.871320 2.535124 16 C 5.531314 4.122827 4.248965 12.937832 2.568810 17 C 5.473242 3.656955 4.522301 12.209721 2.545803 18 C 1.376380 6.064077 7.830753 6.865386 4.404858 19 C 6.858622 5.016004 4.705916 14.231952 3.860077 20 C 6.809728 4.629348 4.956829 13.560291 3.839006 21 C 6.110143 2.211035 1.322033 12.540474 3.521380 22 C 2.316410 6.426514 7.886368 7.776024 4.740022 23 C 7.387451 5.206421 5.024099 14.492727 4.327460 24 C 2.447332 6.844086 8.775278 5.401760 5.526451 25 C 6.539268 1.328586 1.354279 12.140014 4.069503 26 C 3.738122 7.955464 9.794556 4.836780 6.790813 27 C 2.824585 6.787135 8.901997 4.840528 5.633098 28 C 4.871976 8.864360 10.794703 3.515594 7.903122 29 C 4.208887 7.828634 9.989015 3.518353 6.929700 30 C 5.070864 8.816362 10.893286 2.593757 7.973799 31 C 6.462194 9.972555 12.077016 1.168748 9.294777 32 H 3.324990 4.949947 5.926982 10.934471 2.139789 33 H 3.020017 2.717821 4.224550 9.485186 2.156720 34 H 3.984825 3.307664 3.926261 11.055013 2.202220 35 H 2.739735 5.320048 7.083407 9.245786 2.807719 36 H 4.022825 5.482630 6.778973 10.997983 2.754311 37 H 3.207659 6.407536 7.851769 10.055023 3.494112 38 H 3.805411 2.035722 4.137915 9.767642 1.931746 39 H 5.226142 3.598217 4.898347 11.494655 2.704500 40 H 7.600301 5.818609 5.188527 15.077445 4.722431 41 H 7.545064 5.239425 5.598426 13.964513 4.711264 42 H 6.408537 3.238353 2.152708 13.096434 3.906697 43 H 3.358844 7.247235 8.602234 7.740267 5.749124 44 H 7.274509 2.102004 2.145670 12.394233 4.909770 45 H 4.097971 8.274319 9.943630 5.641505 7.051808 46 H 2.439311 6.121839 8.290145 5.663949 4.881111 47 H 5.840633 9.772536 11.633648 3.492032 8.870652 48 H 4.841304 8.051148 10.277185 3.496455 7.285597 11 12 13 14 15 11 C 0.000000 12 C 2.544960 0.000000 13 C 2.522717 2.530100 0.000000 14 C 1.524749 3.891740 3.065120 0.000000 15 C 1.500178 2.876110 3.854880 2.485260 0.000000 16 C 3.184422 3.076064 1.394252 3.867979 4.492328 17 C 3.544298 3.659572 1.396444 3.578615 4.885080 18 C 3.664445 4.395457 5.877252 4.269043 2.217626 19 C 4.459227 4.383752 2.451502 4.886405 5.829667 20 C 4.724130 4.818093 2.440177 4.648992 6.142329 21 C 4.804891 2.535182 3.424486 5.999287 5.386555 22 C 3.906822 4.447300 6.133679 4.791036 2.435384 23 C 5.072773 5.086102 2.797954 5.189589 6.517429 24 C 4.923244 5.543954 7.019376 5.295755 3.575703 25 C 5.598615 3.469132 4.024515 6.503497 6.167883 26 C 6.155618 6.632670 8.296871 6.598514 4.722138 27 C 5.203221 5.879145 7.066152 5.293457 4.116357 28 C 7.346027 7.786466 9.409599 7.658177 5.969336 29 C 6.565386 7.153207 8.340332 6.562342 5.500747 30 C 7.532765 8.024826 9.439433 7.652644 6.305720 31 C 8.903826 9.355343 10.740778 8.949476 7.712865 32 H 1.096989 2.819229 2.628009 2.157279 2.111360 33 H 2.847237 1.094306 3.455858 4.160685 2.618049 34 H 2.729341 1.091292 2.899127 4.206479 3.012639 35 H 2.155904 4.154979 3.529697 1.090681 2.732819 36 H 2.168314 4.231264 2.692848 1.093201 3.439921 37 H 2.164683 4.699296 4.011007 1.092309 2.733273 38 H 3.217345 2.419227 2.709972 3.748805 3.734159 39 H 3.712125 3.901512 2.127276 3.546066 4.893380 40 H 5.182100 5.057524 3.427350 5.686067 6.481451 41 H 5.600587 5.734450 3.426167 5.338015 6.995157 42 H 4.947529 2.870007 3.727975 6.226702 5.521178 43 H 4.943729 5.301891 7.126734 5.843412 3.496731 44 H 6.458685 4.452003 4.817690 7.230496 7.027156 45 H 6.339333 6.749563 8.540649 6.931322 4.847124 46 H 4.544699 5.333085 6.239684 4.492802 3.705093 47 H 8.288473 8.663658 10.384957 8.649739 6.868098 48 H 7.031728 7.633660 8.613162 6.869702 6.135484 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630157 6.774233 0.000000 19 C 1.384747 2.784420 7.990449 0.000000 20 C 2.755841 1.390481 8.113350 2.425479 0.000000 21 C 3.402166 4.174578 6.844723 4.127427 4.795309 22 C 6.620452 7.229700 1.376641 7.979262 8.503419 23 C 2.367771 2.387398 8.625798 1.387852 1.386998 24 C 7.906520 7.759202 1.463811 9.256957 9.129457 25 C 4.552123 4.171870 7.354028 5.151229 4.808014 26 C 9.102162 9.103634 2.505026 10.469897 10.472861 27 C 8.134474 7.568193 2.477827 9.430267 8.935579 28 C 10.304639 10.106076 3.773409 11.663318 11.486248 29 C 9.457611 8.742625 3.755070 10.736389 10.098578 30 C 10.475240 9.954706 4.271647 11.795518 11.326810 31 C 11.821115 11.175221 5.696643 13.126489 12.536504 32 H 2.769011 3.824601 4.310604 3.989871 4.794659 33 H 4.133364 4.472159 3.614276 5.460344 5.726098 34 H 2.956773 4.211833 4.637156 4.247284 5.217127 35 H 4.585901 3.792192 4.067419 5.608933 4.960243 36 H 3.417697 2.937418 5.333795 4.199554 3.799962 37 H 4.597985 4.576097 4.306538 5.558820 5.534706 38 H 3.982592 2.891432 4.895770 5.036318 4.202361 39 H 3.349157 1.084992 6.546918 3.869306 2.152395 40 H 2.153736 3.867117 8.653202 1.082748 3.410851 41 H 3.839437 2.165879 8.877381 3.399475 1.083715 42 H 3.313072 4.664726 7.072300 3.970987 5.173973 43 H 7.530411 8.261578 2.219669 8.879894 9.522861 44 H 5.431228 4.700089 8.096302 5.904059 5.220758 45 H 9.202234 9.475590 2.734875 10.575782 10.821709 46 H 7.387153 6.624584 2.662512 8.634279 7.976055 47 H 11.227773 11.129054 4.651437 12.596740 12.509231 48 H 9.817171 8.847403 4.625432 11.038862 10.166567 21 22 23 24 25 21 C 0.000000 22 C 6.774065 0.000000 23 C 4.753493 8.808500 0.000000 24 C 7.912612 2.536127 9.780127 0.000000 25 C 2.082448 7.633781 5.243744 8.139792 0.000000 26 C 8.914765 3.022853 11.070283 1.403143 9.211230 27 C 8.187746 3.775926 9.759955 1.403181 8.085036 28 C 10.008861 4.405235 12.179790 2.425261 10.104423 29 C 9.365000 4.954577 10.997732 2.424217 9.085608 30 C 10.223269 5.219398 12.157485 2.808005 10.055916 31 C 11.481609 6.620506 13.428538 4.233014 11.174380 32 H 4.784956 4.224868 4.837297 5.681121 5.931635 33 H 3.265336 3.745530 6.115111 4.650114 3.891528 34 H 2.655462 4.366838 5.206115 5.926782 4.133242 35 H 6.312160 4.880274 5.737258 4.845406 6.494002 36 H 5.981104 5.810940 4.333044 6.357890 6.445937 37 H 6.882238 4.724089 5.948181 5.323486 7.529898 38 H 3.748495 5.574482 5.093165 5.609366 3.237755 39 H 4.662872 7.195342 3.377475 7.363754 4.248560 40 H 4.581398 8.493075 2.161851 9.981805 5.848569 41 H 5.629886 9.373556 2.142708 9.796788 5.320745 42 H 1.081791 6.800943 4.854686 8.252934 3.144012 43 H 7.483541 1.080798 9.773501 2.942193 8.408156 44 H 3.126410 8.485231 5.785410 8.754702 1.080845 45 H 8.982463 2.718190 11.296821 2.162197 9.495695 46 H 7.623420 4.037657 8.864765 2.144299 7.424121 47 H 10.834449 5.067261 13.164627 3.410063 10.985369 48 H 9.759348 5.899194 11.167780 3.409055 9.272561 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788160 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716832 3.719728 2.452357 2.453817 1.425010 32 H 6.805970 6.128891 8.070804 7.506598 8.388027 33 H 5.681856 5.028260 6.800001 6.262231 7.061142 34 H 6.904720 6.470457 8.150463 7.784978 8.550241 35 H 6.208907 4.585720 7.135251 5.771996 6.957926 36 H 7.676722 6.280615 8.720282 7.515210 8.659474 37 H 6.527563 5.435682 7.597229 6.678417 7.672767 38 H 6.895583 5.340684 7.772003 6.426603 7.576371 39 H 8.738436 6.994507 9.633847 8.078561 9.349421 40 H 11.136432 10.261242 12.377626 11.593748 12.598173 41 H 11.167032 9.469946 12.107092 10.555578 11.838082 42 H 9.192235 8.679882 10.365151 9.912356 10.703703 43 H 2.909832 4.317968 4.244123 5.313483 5.293996 44 H 9.827543 8.562047 10.619655 9.456038 10.456957 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390923 1.084863 3.872883 2.151358 3.404638 47 H 2.148497 3.873260 1.085126 3.405411 2.156093 48 H 3.870434 2.148661 3.405347 1.085259 2.154699 31 32 33 34 35 31 C 0.000000 32 H 9.783884 0.000000 33 H 8.380266 3.332840 0.000000 34 H 9.920649 2.584783 1.778015 0.000000 35 H 8.192146 3.060972 4.229578 4.693576 0.000000 36 H 9.928385 2.507232 4.721790 4.534488 1.774433 37 H 8.966928 2.494081 4.893869 4.846984 1.771479 38 H 8.752860 4.029571 2.530182 3.481954 3.435351 39 H 10.502750 4.265177 4.499885 4.658879 3.436649 40 H 13.955010 4.532555 6.140697 4.716373 6.500018 41 H 12.985083 5.765316 6.577598 6.222582 5.505486 42 H 12.007870 4.691703 3.661261 2.551097 6.699022 43 H 6.624245 5.163916 4.560424 5.123421 5.945210 44 H 11.489106 6.871960 4.779021 5.185001 7.107972 45 H 4.583757 6.837351 5.824294 6.855532 6.700623 46 H 4.602248 5.552927 4.601258 6.023854 3.677731 47 H 2.670340 8.953005 7.659789 8.960612 8.171598 48 H 2.672289 8.036032 6.797453 8.364086 5.964767 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939786 4.787703 0.000000 39 H 3.038710 4.594853 2.424421 0.000000 40 H 5.031204 6.238597 6.008730 4.951956 0.000000 41 H 4.445074 6.215350 4.761334 2.507167 4.296900 42 H 6.203503 7.000780 4.557480 5.314367 4.187958 43 H 6.859619 5.707574 6.547996 8.248377 9.326258 44 H 7.130915 8.289265 3.761445 4.620382 6.629557 45 H 8.014149 6.791995 7.371854 9.223468 11.154005 46 H 5.411050 4.760312 4.497431 5.995890 9.516053 47 H 9.723200 8.540055 8.778383 10.683599 13.273427 48 H 7.736585 7.048957 6.570504 8.079623 11.952473 41 42 43 44 45 41 H 0.000000 42 H 6.096134 0.000000 43 H 10.412420 7.442568 0.000000 44 H 5.535193 4.159676 9.261947 0.000000 45 H 11.589527 9.140967 2.237197 10.188691 0.000000 46 H 8.462108 8.172005 4.788141 7.875302 4.292683 47 H 13.152582 11.146999 4.694602 11.507023 2.460852 48 H 10.518084 10.390229 6.337952 9.536952 4.956745 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487993 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910834 0.0614867 0.0598793 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1400027889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1355017987 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27657688 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001526 -0.000004535 -0.000002116 2 9 -0.000000902 -0.000002866 -0.000003060 3 9 0.000000547 0.000002733 -0.000004575 4 8 0.000000381 0.000002044 0.000000231 5 7 0.000000018 -0.000001089 0.000003492 6 7 -0.000000023 -0.000000597 -0.000000342 7 7 0.000000050 0.000000467 0.000003791 8 7 -0.000000070 -0.000001196 0.000004465 9 7 0.000000838 0.000002704 0.000005334 10 6 0.000000544 -0.000000350 -0.000000750 11 6 -0.000000758 -0.000000217 -0.000002579 12 6 -0.000000573 -0.000001421 0.000001101 13 6 -0.000000062 0.000000790 -0.000001773 14 6 0.000000128 0.000001410 -0.000004549 15 6 -0.000000127 -0.000001195 -0.000001864 16 6 -0.000000087 -0.000000697 -0.000002893 17 6 0.000000851 0.000003280 -0.000001776 18 6 -0.000000647 -0.000001688 -0.000000478 19 6 -0.000000137 -0.000000098 -0.000003722 20 6 0.000001044 0.000003788 -0.000002720 21 6 -0.000000954 -0.000002919 0.000002433 22 6 -0.000001078 -0.000004368 -0.000000374 23 6 0.000000437 0.000002055 -0.000003547 24 6 -0.000000233 -0.000001076 0.000000896 25 6 0.000000250 0.000000696 0.000004853 26 6 -0.000000672 -0.000002439 0.000001659 27 6 0.000000346 0.000001258 0.000001596 28 6 -0.000000359 -0.000001490 0.000002807 29 6 0.000000752 0.000002279 0.000002635 30 6 0.000000211 0.000001045 0.000003008 31 6 0.000000562 0.000001399 0.000004521 32 1 -0.000000313 -0.000001824 -0.000004050 33 1 -0.000000403 -0.000001906 0.000001975 34 1 -0.000000859 -0.000003308 0.000000068 35 1 0.000000696 0.000002896 -0.000003209 36 1 0.000000521 0.000002442 -0.000005053 37 1 0.000000173 0.000001252 -0.000005752 38 1 0.000000758 0.000002345 0.000001814 39 1 0.000001163 0.000004372 -0.000000875 40 1 -0.000000483 -0.000001413 -0.000004646 41 1 0.000001380 0.000005526 -0.000002552 42 1 -0.000000890 -0.000003830 0.000001858 43 1 -0.000001390 -0.000005537 -0.000000475 44 1 0.000000637 0.000001723 0.000006317 45 1 -0.000001084 -0.000004268 0.000001323 46 1 0.000000788 0.000002413 0.000001087 47 1 -0.000000536 -0.000002586 0.000003329 48 1 0.000001091 0.000003998 0.000003139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006317 RMS 0.000002368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000096 Search for a local minimum. Step number 17 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.50D-11 DEPred=-3.93D-11 R= 3.82D-01 Trust test= 3.82D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00170 0.00231 0.00309 0.00459 0.00518 Eigenvalues --- 0.00868 0.00954 0.01321 0.01492 0.01532 Eigenvalues --- 0.01740 0.01820 0.01940 0.02010 0.02044 Eigenvalues --- 0.02074 0.02120 0.02130 0.02172 0.02174 Eigenvalues --- 0.02179 0.02188 0.02209 0.02214 0.02233 Eigenvalues --- 0.02238 0.02258 0.02266 0.02274 0.02313 Eigenvalues --- 0.02424 0.02464 0.02727 0.02985 0.03322 Eigenvalues --- 0.04094 0.04807 0.04875 0.05224 0.05447 Eigenvalues --- 0.05631 0.05740 0.05987 0.06348 0.06695 Eigenvalues --- 0.07251 0.08142 0.08731 0.09313 0.12735 Eigenvalues --- 0.15101 0.15965 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16012 0.16013 Eigenvalues --- 0.16026 0.16039 0.16094 0.16466 0.17749 Eigenvalues --- 0.18022 0.19682 0.19895 0.21614 0.22111 Eigenvalues --- 0.22440 0.22731 0.22975 0.23503 0.23567 Eigenvalues --- 0.23985 0.24098 0.24669 0.24853 0.25007 Eigenvalues --- 0.25022 0.25184 0.25652 0.25893 0.26141 Eigenvalues --- 0.27908 0.28636 0.28873 0.29423 0.30622 Eigenvalues --- 0.31790 0.32972 0.33567 0.34140 0.34370 Eigenvalues --- 0.34469 0.34547 0.34793 0.35023 0.35250 Eigenvalues --- 0.35359 0.35375 0.35400 0.35557 0.35667 Eigenvalues --- 0.35752 0.35836 0.35888 0.36056 0.36153 Eigenvalues --- 0.37986 0.39626 0.41471 0.41736 0.42429 Eigenvalues --- 0.43043 0.44201 0.44939 0.45263 0.45325 Eigenvalues --- 0.46595 0.47025 0.47110 0.47182 0.47526 Eigenvalues --- 0.48028 0.48202 0.48543 0.48991 0.50906 Eigenvalues --- 0.52889 0.53145 0.54541 0.57180 0.57602 Eigenvalues --- 0.60674 0.64656 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.00994029D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001936 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 3.32492 -0.00000 0.00000 -0.00000 -0.00000 3.32491 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.56928 -0.00000 0.00000 -0.00000 -0.00000 2.56928 R4 2.53326 0.00000 0.00000 0.00000 0.00000 2.53326 R5 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R6 1.84063 0.00000 0.00000 0.00000 0.00000 1.84063 R7 2.57056 0.00000 0.00000 0.00000 0.00000 2.57056 R8 2.73470 -0.00000 0.00000 0.00000 0.00000 2.73470 R9 2.54751 -0.00000 0.00000 0.00000 0.00000 2.54751 R10 2.45355 -0.00000 0.00000 0.00000 0.00000 2.45356 R11 2.60098 -0.00000 0.00000 -0.00000 -0.00000 2.60098 R12 2.51066 -0.00000 0.00000 -0.00000 -0.00000 2.51066 R13 2.49828 0.00000 0.00000 -0.00000 -0.00000 2.49828 R14 2.55922 0.00000 0.00000 0.00000 0.00000 2.55922 R15 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 R16 2.94654 -0.00000 0.00000 -0.00000 -0.00000 2.94654 R17 2.92110 0.00000 0.00000 0.00000 0.00000 2.92110 R18 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R19 2.88136 0.00000 0.00000 0.00000 0.00000 2.88136 R20 2.83493 0.00000 0.00000 0.00000 0.00000 2.83493 R21 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 R22 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R23 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R24 2.63475 -0.00000 0.00000 0.00000 0.00000 2.63475 R25 2.63890 -0.00000 0.00000 -0.00000 -0.00000 2.63890 R26 2.06109 -0.00000 0.00000 0.00000 0.00000 2.06109 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R30 2.62763 0.00000 0.00000 0.00000 0.00000 2.62763 R31 2.05034 -0.00000 0.00000 0.00000 0.00000 2.05034 R32 2.60147 0.00000 0.00000 0.00000 0.00000 2.60147 R33 2.76620 0.00000 0.00000 0.00000 0.00000 2.76620 R34 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R35 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R36 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R37 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R38 2.04429 -0.00000 0.00000 -0.00000 -0.00000 2.04429 R39 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R40 2.65156 0.00000 0.00000 0.00000 0.00000 2.65156 R41 2.65163 -0.00000 0.00000 -0.00000 -0.00000 2.65163 R42 2.04250 -0.00000 0.00000 0.00000 0.00000 2.04250 R43 2.61471 0.00000 0.00000 0.00000 0.00000 2.61471 R44 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R45 2.61675 -0.00000 0.00000 -0.00000 -0.00000 2.61675 R46 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R47 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R48 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R49 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R50 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R51 2.69288 -0.00000 0.00000 -0.00000 -0.00000 2.69288 A1 1.55431 -0.00000 0.00000 0.00000 0.00000 1.55431 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86632 A3 2.08929 -0.00000 0.00000 -0.00000 -0.00000 2.08929 A4 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A5 2.27148 0.00000 0.00000 -0.00000 -0.00000 2.27148 A6 1.95441 0.00000 0.00000 -0.00000 -0.00000 1.95441 A7 1.77779 0.00000 0.00000 0.00000 0.00000 1.77779 A8 1.78317 0.00000 0.00000 0.00000 0.00000 1.78317 A9 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A11 1.93425 -0.00000 0.00000 -0.00000 -0.00000 1.93425 A12 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A13 1.91137 0.00000 0.00000 0.00000 0.00000 1.91137 A14 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A15 1.93470 -0.00000 0.00000 -0.00000 -0.00000 1.93470 A16 1.95306 -0.00000 0.00000 -0.00000 -0.00000 1.95305 A17 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A18 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A19 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A20 1.88075 -0.00000 0.00000 -0.00000 -0.00000 1.88075 A21 1.93548 -0.00000 0.00000 -0.00000 -0.00000 1.93548 A22 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A23 1.87732 -0.00000 0.00000 -0.00000 -0.00000 1.87732 A24 1.89088 0.00000 0.00000 0.00000 0.00000 1.89088 A25 1.95655 -0.00000 0.00000 0.00000 0.00000 1.95655 A26 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90034 A27 2.14459 0.00000 0.00000 -0.00000 -0.00000 2.14459 A28 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A29 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A30 1.91855 -0.00000 0.00000 -0.00000 -0.00000 1.91855 A31 1.93312 0.00000 0.00000 0.00000 0.00000 1.93312 A32 1.92901 -0.00000 0.00000 0.00000 0.00000 1.92901 A33 1.89690 -0.00000 0.00000 -0.00000 -0.00000 1.89690 A34 1.89340 0.00000 0.00000 -0.00000 -0.00000 1.89340 A35 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A36 1.98691 -0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11324 A38 2.18289 0.00000 0.00000 0.00000 0.00000 2.18289 A39 2.07784 0.00000 0.00000 -0.00000 -0.00000 2.07784 A40 2.04447 -0.00000 0.00000 0.00000 0.00000 2.04447 A41 2.16082 0.00000 0.00000 -0.00000 -0.00000 2.16082 A42 2.13327 -0.00000 0.00000 -0.00000 -0.00000 2.13327 A43 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 A44 2.09957 0.00000 0.00000 -0.00000 -0.00000 2.09957 A45 1.99976 -0.00000 0.00000 0.00000 0.00000 1.99976 A46 2.07658 0.00000 0.00000 -0.00000 -0.00000 2.07658 A47 2.20684 0.00000 0.00000 -0.00000 -0.00000 2.20684 A48 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A49 2.11352 0.00000 0.00000 0.00000 0.00000 2.11352 A50 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A51 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A52 2.12387 0.00000 0.00000 -0.00000 -0.00000 2.12387 A53 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A54 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A55 2.13481 -0.00000 0.00000 0.00000 0.00000 2.13481 A56 2.21426 0.00000 0.00000 -0.00000 -0.00000 2.21426 A57 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A58 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A60 2.06977 0.00000 0.00000 -0.00000 -0.00000 2.06977 A61 2.08628 -0.00000 0.00000 0.00000 0.00000 2.08628 A62 2.12713 -0.00000 0.00000 0.00000 0.00000 2.12713 A63 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A65 2.07058 -0.00000 0.00000 0.00000 0.00000 2.07058 A66 2.01924 -0.00000 0.00000 -0.00000 -0.00000 2.01924 A67 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A68 2.14967 0.00000 0.00000 0.00000 0.00000 2.14967 A69 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A70 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A71 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A72 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A73 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A74 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A75 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A76 2.10312 -0.00000 0.00000 0.00000 0.00000 2.10312 A77 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A78 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A79 2.10160 -0.00000 0.00000 0.00000 0.00000 2.10160 A80 2.08465 0.00000 0.00000 -0.00000 -0.00000 2.08465 A81 2.08433 -0.00000 0.00000 0.00000 0.00000 2.08433 A82 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A83 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D2 -3.11705 -0.00000 0.00000 -0.00000 -0.00000 -3.11705 D3 -0.00663 0.00000 0.00000 0.00000 0.00000 -0.00663 D4 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D5 -2.84602 -0.00000 0.00000 0.00000 0.00000 -2.84602 D6 -0.77222 0.00000 0.00000 0.00000 0.00000 -0.77222 D7 1.35612 -0.00000 0.00000 0.00000 0.00000 1.35612 D8 3.00830 0.00000 0.00000 -0.00002 -0.00002 3.00827 D9 0.01754 0.00000 0.00000 0.00001 0.00001 0.01755 D10 -1.03115 -0.00000 0.00000 -0.00001 -0.00001 -1.03115 D11 1.04910 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0.00000 3.13565 D84 -0.00730 -0.00000 0.00000 0.00000 0.00000 -0.00730 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 3.14062 0.00000 0.00000 0.00000 0.00000 3.14063 D87 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D89 -3.07598 0.00000 0.00000 0.00002 0.00002 -3.07596 D90 0.06737 0.00000 0.00000 0.00002 0.00002 0.06740 D91 0.06966 0.00000 0.00000 0.00002 0.00002 0.06968 D92 -3.07018 0.00000 0.00000 0.00002 0.00002 -3.07015 D93 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D96 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D97 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D98 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D100 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D101 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D102 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D103 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D104 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D105 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D107 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D108 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D109 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.13454 -0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D113 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D114 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D115 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D116 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D117 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D119 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D120 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D121 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D122 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D123 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D124 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.453195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730859 -1.534686 2.594429 2 9 0 -3.553979 -0.958579 1.754158 3 9 0 -6.968291 -0.968303 -1.457304 4 8 0 -0.806742 0.324178 -1.242203 5 7 0 -2.179164 1.995271 0.817353 6 7 0 1.579168 -1.054157 0.211631 7 7 0 -1.962207 2.760211 -0.286352 8 7 0 -3.823811 3.453658 0.815006 9 7 0 8.723773 0.738508 -1.710620 10 6 0 -1.513732 -0.180207 -0.133327 11 6 0 -0.856695 -1.544532 0.238368 12 6 0 -1.372947 0.814584 1.041413 13 6 0 -2.986639 -0.400612 -0.481971 14 6 0 -0.766549 -2.453881 -0.982213 15 6 0 0.496957 -1.363078 0.859041 16 6 0 -3.939587 -0.779076 0.462801 17 6 0 -3.447635 -0.224873 -1.788360 18 6 0 2.662803 -0.926885 1.050655 19 6 0 -5.278873 -0.974955 0.170451 20 6 0 -4.780901 -0.412409 -2.135739 21 6 0 -3.297663 2.415318 1.441735 22 6 0 2.386146 -1.148459 2.380883 23 6 0 -5.677611 -0.784506 -1.145174 24 6 0 3.964308 -0.576063 0.479907 25 6 0 -2.976909 3.615933 -0.229263 26 6 0 5.122759 -0.507038 1.268601 27 6 0 4.066878 -0.297383 -0.891491 28 6 0 6.344014 -0.170027 0.712337 29 6 0 5.284701 0.040285 -1.457489 30 6 0 6.437394 0.107906 -0.660672 31 6 0 7.693335 0.454397 -1.237916 32 1 0 -1.511461 -2.000790 0.991026 33 1 0 -0.322084 1.109993 1.118394 34 1 0 -1.687073 0.376550 1.990291 35 1 0 -0.103439 -2.011873 -1.726860 36 1 0 -1.752440 -2.597222 -1.432282 37 1 0 -0.369693 -3.432312 -0.702361 38 1 0 -1.020966 1.272068 -1.307945 39 1 0 -2.720778 0.060953 -2.541481 40 1 0 -5.983194 -1.262456 0.940918 41 1 0 -5.129139 -0.274019 -3.152605 42 1 0 -3.673263 1.939397 2.337668 43 1 0 3.057192 -1.110494 3.227275 44 1 0 -3.097178 4.390676 -0.973263 45 1 0 5.070744 -0.725300 2.331562 46 1 0 3.169429 -0.349923 -1.498741 47 1 0 7.235314 -0.120425 1.329284 48 1 0 5.356469 0.255457 -2.518779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404293 0.000000 3 F 8.718615 4.687335 0.000000 4 O 4.532035 4.262741 6.299322 0.000000 5 N 4.907834 3.390126 6.073925 2.986280 0.000000 6 N 2.574541 5.360758 8.709292 3.115447 4.877599 7 N 5.830750 4.530654 6.350892 2.860596 1.360282 8 N 6.985338 4.519143 5.882591 4.809206 2.198126 9 N 9.358820 12.869653 15.786647 9.551010 11.262510 10 C 3.783313 2.886359 5.667999 1.408490 2.465623 11 C 2.841030 3.149016 6.368591 2.384672 3.822873 12 C 3.515242 2.899829 6.382017 2.403329 1.447139 13 C 4.956829 2.373494 4.138489 2.419758 2.842625 14 C 3.984912 4.182514 6.394861 2.790488 5.002887 15 C 1.759469 4.168326 7.826316 2.993609 4.294401 16 C 5.189206 1.359603 3.591052 3.733487 3.304815 17 C 6.195504 3.619264 3.613489 2.752101 3.650726 18 C 2.546580 6.256540 9.952363 4.342821 5.660218 19 C 6.504295 2.341721 2.346010 4.866549 4.341534 20 C 7.349388 4.115208 2.356686 4.139433 4.613752 21 C 5.758492 3.398013 5.772939 4.216762 1.348084 22 C 1.713110 5.976112 10.112844 5.048756 5.759316 23 C 7.457607 3.598089 1.340544 4.996395 4.880349 24 C 3.980622 7.635094 11.109831 5.151603 6.668424 25 C 6.946198 5.019276 6.201164 4.070790 2.087665 26 C 4.701346 8.702036 12.403096 6.492613 7.731963 27 C 4.981122 8.094078 11.070015 4.925597 6.869458 28 C 6.075531 9.983861 13.511552 7.429521 8.794550 29 C 6.295716 9.456990 12.294432 6.101853 8.044013 30 C 6.771878 10.334231 13.472388 7.270657 8.943813 31 C 8.192642 11.723953 14.732123 8.501075 10.201209 32 H 2.795739 2.416703 6.069377 3.299911 4.055182 33 H 3.206509 3.889515 7.424661 2.534722 2.079204 34 H 3.140733 2.307307 6.448705 3.350633 2.058688 35 H 4.426884 5.013296 6.948949 2.487300 5.180623 36 H 4.848728 4.010498 5.464349 3.076532 5.131661 37 H 3.959927 4.721601 7.083980 3.820164 5.919660 38 H 5.116179 4.557238 6.357062 0.974018 2.526131 39 H 6.390417 4.492904 4.502907 2.328292 3.913655 40 H 6.920023 2.579687 2.609293 5.837729 5.009860 41 H 8.304051 5.198661 2.595873 4.763464 5.441745 42 H 5.615290 2.958544 5.806353 4.862238 2.132326 43 H 2.447908 6.775007 11.066878 6.079843 6.547742 44 H 7.905201 6.021795 6.628609 4.674915 3.128421 45 H 4.422533 8.647176 12.623506 6.958307 7.890216 46 H 4.909616 7.493732 10.156647 4.041059 6.282649 47 H 6.775592 10.830136 14.499185 8.454873 9.662849 48 H 7.123607 9.956302 12.430769 6.294405 8.422737 6 7 8 9 10 6 N 0.000000 7 N 5.228645 0.000000 8 N 7.062340 2.271437 0.000000 9 N 7.612757 10.968408 13.084062 0.000000 10 C 3.232463 2.978356 4.409169 10.398961 0.000000 11 C 2.484877 4.475299 5.841078 10.039730 1.559243 12 C 3.591060 2.428097 3.608699 10.465334 1.545782 13 C 4.664205 3.328444 4.151915 11.829663 1.529571 14 C 2.981088 5.394496 6.890273 10.039329 2.539387 15 C 1.298365 4.935680 6.470852 8.871320 2.535124 16 C 5.531313 4.122841 4.248940 12.937832 2.568810 17 C 5.473247 3.656947 4.522235 12.209722 2.545803 18 C 1.376380 6.064072 7.830762 6.865386 4.404859 19 C 6.858623 5.016016 4.705875 14.231953 3.860077 20 C 6.809733 4.629340 4.956751 13.560293 3.839005 21 C 6.110147 2.211035 1.322032 12.540492 3.521360 22 C 2.316410 6.426509 7.886381 7.776024 4.740022 23 C 7.387455 5.206422 5.024034 14.492728 4.327459 24 C 2.447332 6.844081 8.775291 5.401760 5.526453 25 C 6.539264 1.328586 1.354279 12.140015 4.069493 26 C 3.738122 7.955472 9.794589 4.836780 6.790819 27 C 2.824585 6.787116 8.901989 4.840528 5.633094 28 C 4.871976 8.864366 10.794735 3.515595 7.903128 29 C 4.208887 7.828616 9.989010 3.518353 6.929698 30 C 5.070864 8.816356 10.893301 2.593757 7.973801 31 C 6.462194 9.972549 12.077032 1.168748 9.294779 32 H 3.324990 4.949950 5.926968 10.934471 2.139789 33 H 3.020021 2.717817 4.224559 9.485191 2.156721 34 H 3.984832 3.307664 3.926262 11.055020 2.202221 35 H 2.739733 5.320044 7.083380 9.245784 2.807717 36 H 4.022824 5.482632 6.778940 10.997981 2.754311 37 H 3.207657 6.407535 7.851746 10.055020 3.494111 38 H 3.805409 2.035720 4.137897 9.767639 1.931748 39 H 5.226149 3.598198 4.898278 11.494657 2.704500 40 H 7.600301 5.818624 5.188499 15.077446 4.722431 41 H 7.545071 5.239410 5.598338 13.964516 4.711264 42 H 6.408544 3.238353 2.152707 13.096460 3.906675 43 H 3.358844 7.247226 8.602251 7.740268 5.749124 44 H 7.274503 2.102004 2.145671 12.394228 4.909761 45 H 4.097969 8.274337 9.943678 5.641506 7.051817 46 H 2.439313 6.121806 8.290118 5.663948 4.881102 47 H 5.840632 9.772550 11.633692 3.492033 8.870660 48 H 4.841304 8.051121 10.277167 3.496454 7.285592 11 12 13 14 15 11 C 0.000000 12 C 2.544960 0.000000 13 C 2.522718 2.530099 0.000000 14 C 1.524750 3.891740 3.065119 0.000000 15 C 1.500178 2.876111 3.854880 2.485260 0.000000 16 C 3.184418 3.076067 1.394252 3.867972 4.492326 17 C 3.544305 3.659565 1.396444 3.578627 4.885085 18 C 3.664445 4.395460 5.877252 4.269042 2.217626 19 C 4.459226 4.383752 2.451502 4.886403 5.829667 20 C 4.724138 4.818086 2.440177 4.649006 6.142334 21 C 4.804876 2.535180 3.424448 5.999264 5.386553 22 C 3.906822 4.447302 6.133679 4.791036 2.435384 23 C 5.072777 5.086097 2.797953 5.189596 6.517432 24 C 4.923245 5.543958 7.019377 5.295753 3.575703 25 C 5.598606 3.469131 4.024500 6.503482 6.167878 26 C 6.155618 6.632683 8.296877 6.598508 4.722137 27 C 5.203223 5.879140 7.066150 5.293461 4.116358 28 C 7.346028 7.786478 9.409604 7.658172 5.969336 29 C 6.565388 7.153203 8.340329 6.562345 5.500748 30 C 7.532765 8.024831 9.439435 7.652642 6.305720 31 C 8.903827 9.355348 10.740779 8.949475 7.712865 32 H 1.096989 2.819230 2.628010 2.157280 2.111360 33 H 2.847237 1.094306 3.455857 4.160685 2.618048 34 H 2.729344 1.091292 2.899126 4.206481 3.012644 35 H 2.155904 4.154978 3.529696 1.090681 2.732818 36 H 2.168315 4.231265 2.692849 1.093201 3.439921 37 H 2.164683 4.699296 4.011008 1.092309 2.733274 38 H 3.217345 2.419229 2.709975 3.748804 3.734156 39 H 3.712135 3.901504 2.127277 3.546085 4.893387 40 H 5.182098 5.057526 3.427350 5.686063 6.481449 41 H 5.600597 5.734442 3.426167 5.338033 6.995164 42 H 4.947513 2.870007 3.727930 6.226676 5.521180 43 H 4.943729 5.301890 7.126733 5.843412 3.496731 44 H 6.458677 4.452002 4.817679 7.230482 7.027150 45 H 6.339332 6.749584 8.540656 6.931312 4.847123 46 H 4.544701 5.333070 6.239677 4.492812 3.705094 47 H 8.288473 8.663675 10.384964 8.649731 6.868098 48 H 7.031730 7.633651 8.613157 6.869709 6.135485 16 17 18 19 20 16 C 0.000000 17 C 2.369997 0.000000 18 C 6.630156 6.774236 0.000000 19 C 1.384747 2.784420 7.990450 0.000000 20 C 2.755841 1.390481 8.113354 2.425479 0.000000 21 C 3.402137 4.174520 6.844736 4.127385 4.795242 22 C 6.620452 7.229702 1.376641 7.979263 8.503423 23 C 2.367771 2.387398 8.625801 1.387852 1.386998 24 C 7.906520 7.759205 1.463811 9.256958 9.129461 25 C 4.552121 4.171830 7.354028 5.151220 4.807970 26 C 9.102166 9.103641 2.505026 10.469901 10.472867 27 C 8.134471 7.568193 2.477827 9.430265 8.935579 28 C 10.304643 10.106082 3.773409 11.663321 11.486254 29 C 9.457608 8.742624 3.755070 10.736387 10.098579 30 C 10.475241 9.954709 4.271647 11.795519 11.326813 31 C 11.821115 11.175223 5.696643 13.126489 12.536506 32 H 2.769008 3.824610 4.310604 3.989872 4.794669 33 H 4.133366 4.472154 3.614279 5.460344 5.726092 34 H 2.956775 4.211828 4.637163 4.247283 5.217120 35 H 4.585895 3.792202 4.067417 5.608931 4.960254 36 H 3.417691 2.937434 5.333795 4.199553 3.799979 37 H 4.597979 4.576110 4.306536 5.558818 5.534722 38 H 3.982598 2.891428 4.895767 5.036322 4.202358 39 H 3.349157 1.084992 6.546922 3.869306 2.152395 40 H 2.153736 3.867117 8.653202 1.082748 3.410851 41 H 3.839437 2.165880 8.877386 3.399475 1.083715 42 H 3.313028 4.664663 7.072320 3.970927 5.173898 43 H 7.530410 8.261579 2.219669 8.879894 9.522863 44 H 5.431231 4.700053 8.096299 5.904055 5.220717 45 H 9.202240 9.475599 2.734875 10.575789 10.821718 46 H 7.387146 6.624580 2.662512 8.634274 7.976053 47 H 11.227779 11.129062 4.651438 12.596746 12.509239 48 H 9.817166 8.847400 4.625432 11.038858 10.166565 21 22 23 24 25 21 C 0.000000 22 C 6.774082 0.000000 23 C 4.753433 8.808503 0.000000 24 C 7.912628 2.536127 9.780130 0.000000 25 C 2.082448 7.633784 5.243716 8.139794 0.000000 26 C 8.914799 3.022853 11.070288 1.403143 9.211249 27 C 8.187744 3.775926 9.759955 1.403180 8.085019 28 C 10.008895 4.405235 12.179795 2.425261 10.104441 29 C 9.365001 4.954576 10.997732 2.424216 9.085593 30 C 10.223287 5.219398 12.157487 2.808005 10.055918 31 C 11.481627 6.620506 13.428540 4.233014 11.174382 32 H 4.784942 4.224868 4.837304 5.681121 5.931629 33 H 3.265347 3.745530 6.115107 4.650119 3.891530 34 H 2.655464 4.366844 5.206111 5.926790 4.133243 35 H 6.312137 4.880273 5.737263 4.845403 6.493985 36 H 5.981074 5.810940 4.333052 6.357889 6.445920 37 H 6.882218 4.724089 5.948189 5.323483 7.529885 38 H 3.748481 5.574479 5.093166 5.609363 3.237742 39 H 4.662814 7.195346 3.377475 7.363758 4.248511 40 H 4.581367 8.493076 2.161851 9.981806 5.848569 41 H 5.629813 9.373561 2.142708 9.796793 5.320691 42 H 1.081791 6.800968 4.854611 8.252957 3.144012 43 H 7.483561 1.080798 9.773503 2.942194 8.408159 44 H 3.126411 8.485231 5.785387 8.754700 1.080845 45 H 8.982511 2.718191 11.296829 2.162197 9.495728 46 H 7.623400 4.037656 8.864761 2.144299 7.424087 47 H 10.834493 5.067262 13.164634 3.410063 10.985397 48 H 9.759338 5.899193 11.167777 3.409055 9.272534 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788160 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716832 3.719727 2.452357 2.453817 1.425010 32 H 6.805969 6.128893 8.070803 7.506599 8.388027 33 H 5.681872 5.028254 6.800015 6.262227 7.061148 34 H 6.904736 6.470456 8.150477 7.784978 8.550248 35 H 6.208901 4.585724 7.135246 5.771998 6.957924 36 H 7.676717 6.280619 8.720277 7.515213 8.659473 37 H 6.527552 5.435688 7.597219 6.678422 7.672764 38 H 6.895590 5.340671 7.772008 6.426592 7.576369 39 H 8.738443 6.994508 9.633854 8.078561 9.349425 40 H 11.136436 10.261239 12.377629 11.593745 12.598174 41 H 11.167039 9.469948 12.107099 10.555580 11.838086 42 H 9.192277 8.679887 10.365193 9.912364 10.703728 43 H 2.909833 4.317968 4.244125 5.313483 5.293996 44 H 9.827559 8.562025 10.619669 9.456017 10.456954 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390923 1.084863 3.872883 2.151357 3.404638 47 H 2.148498 3.873260 1.085126 3.405411 2.156094 48 H 3.870434 2.148661 3.405347 1.085259 2.154699 31 32 33 34 35 31 C 0.000000 32 H 9.783884 0.000000 33 H 8.380271 3.332839 0.000000 34 H 9.920657 2.584786 1.778015 0.000000 35 H 8.192145 3.060972 4.229577 4.693578 0.000000 36 H 9.928384 2.507234 4.721791 4.534490 1.774433 37 H 8.966924 2.494082 4.893869 4.846988 1.771479 38 H 8.752858 4.029573 2.530183 3.481955 3.435348 39 H 10.502753 4.265188 4.499877 4.658873 3.436666 40 H 13.955011 4.532554 6.140698 4.716373 6.500014 41 H 12.985086 5.765328 6.577590 6.222574 5.505502 42 H 12.007896 4.691686 3.661276 2.551100 6.698998 43 H 6.624246 5.163915 4.560422 5.123424 5.945210 44 H 11.489103 6.871955 4.779022 5.185002 7.107954 45 H 4.583758 6.837348 5.824318 6.855555 6.700614 46 H 4.602248 5.552930 4.601241 6.023846 3.677741 47 H 2.670341 8.953003 7.659809 8.960631 8.171590 48 H 2.672289 8.036034 6.797443 8.364082 5.964773 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939787 4.787701 0.000000 39 H 3.038732 4.594873 2.424411 0.000000 40 H 5.031199 6.238592 6.008736 4.951956 0.000000 41 H 4.445097 6.215372 4.761327 2.507166 4.296900 42 H 6.203467 7.000758 4.557467 5.314308 4.187906 43 H 6.859620 5.707575 6.547991 8.248379 9.326258 44 H 7.130900 8.289252 3.761433 4.620334 6.629561 45 H 8.014140 6.791977 7.371867 9.223478 11.154011 46 H 5.411059 4.760328 4.497407 5.995887 9.516047 47 H 9.723193 8.540041 8.778393 10.683608 13.273432 48 H 7.736591 7.048968 6.570487 8.079621 11.952469 41 42 43 44 45 41 H 0.000000 42 H 6.096055 0.000000 43 H 10.412424 7.442597 0.000000 44 H 5.535139 4.159676 9.261946 0.000000 45 H 11.589536 9.141024 2.237201 10.188720 0.000000 46 H 8.462108 8.171992 4.788140 7.875263 4.292682 47 H 13.152590 11.147052 4.694604 11.507048 2.460853 48 H 10.518083 10.390226 6.337951 9.536918 4.956745 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487993 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910851 0.0614867 0.0598793 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1411835931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1366826030 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000001 -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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001347 -0.000004599 -0.000001774 2 9 -0.000000745 -0.000002958 -0.000002693 3 9 0.000000751 0.000002716 -0.000004544 4 8 0.000000442 0.000002140 0.000000324 5 7 -0.000000643 -0.000001877 0.000002257 6 7 -0.000000451 -0.000000571 -0.000000278 7 7 0.000000678 0.000000970 0.000004175 8 7 -0.000000557 -0.000001278 0.000004276 9 7 0.000000772 0.000002591 0.000005386 10 6 0.000000732 -0.000000274 -0.000000704 11 6 -0.000000525 -0.000000191 -0.000002814 12 6 -0.000000553 -0.000001291 0.000000857 13 6 -0.000000014 0.000000948 -0.000001741 14 6 0.000000199 0.000001425 -0.000004634 15 6 -0.000000007 -0.000001190 -0.000002309 16 6 -0.000000064 -0.000000559 -0.000003208 17 6 0.000000651 0.000003225 -0.000001949 18 6 -0.000000495 -0.000001844 -0.000000469 19 6 -0.000000448 -0.000000149 -0.000003952 20 6 0.000000972 0.000003734 -0.000002554 21 6 -0.000000241 -0.000001908 0.000003095 22 6 -0.000001302 -0.000004296 -0.000000383 23 6 0.000000418 0.000002149 -0.000003654 24 6 -0.000000153 -0.000001095 0.000001172 25 6 0.000000144 0.000000197 0.000005021 26 6 -0.000000475 -0.000002348 0.000001546 27 6 0.000000154 0.000001218 0.000001543 28 6 -0.000000484 -0.000001531 0.000002821 29 6 0.000000891 0.000002306 0.000002609 30 6 0.000000336 0.000000909 0.000003275 31 6 0.000000628 0.000001615 0.000004479 32 1 -0.000000379 -0.000001854 -0.000004034 33 1 -0.000000529 -0.000001829 0.000002005 34 1 -0.000000903 -0.000003473 0.000000158 35 1 0.000000659 0.000002852 -0.000003171 36 1 0.000000531 0.000002489 -0.000004957 37 1 0.000000172 0.000001198 -0.000005713 38 1 0.000000768 0.000002196 0.000002076 39 1 0.000001109 0.000004312 -0.000000803 40 1 -0.000000462 -0.000001419 -0.000004592 41 1 0.000001404 0.000005519 -0.000002470 42 1 -0.000000984 -0.000003935 0.000001895 43 1 -0.000001290 -0.000005540 -0.000000440 44 1 0.000000618 0.000001699 0.000006318 45 1 -0.000001104 -0.000004238 0.000001263 46 1 0.000000696 0.000002414 0.000001031 47 1 -0.000000639 -0.000002588 0.000003248 48 1 0.000001064 0.000004013 0.000003010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000002368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000103 Search for a local minimum. Step number 18 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.68D-11 DEPred=-2.45D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00169 0.00202 0.00260 0.00460 0.00527 Eigenvalues --- 0.00881 0.00961 0.01374 0.01502 0.01533 Eigenvalues --- 0.01767 0.01816 0.01945 0.02000 0.02044 Eigenvalues --- 0.02069 0.02120 0.02130 0.02172 0.02173 Eigenvalues --- 0.02180 0.02189 0.02208 0.02214 0.02233 Eigenvalues --- 0.02239 0.02258 0.02267 0.02274 0.02326 Eigenvalues --- 0.02443 0.02470 0.02891 0.03062 0.03731 Eigenvalues --- 0.04102 0.04804 0.04895 0.05237 0.05450 Eigenvalues --- 0.05635 0.05731 0.05978 0.06298 0.06731 Eigenvalues --- 0.07293 0.08146 0.08636 0.09311 0.12743 Eigenvalues --- 0.15155 0.15988 0.15996 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16012 Eigenvalues --- 0.16032 0.16045 0.16285 0.16489 0.17647 Eigenvalues --- 0.18275 0.19431 0.19931 0.21846 0.22128 Eigenvalues --- 0.22446 0.22739 0.22976 0.23513 0.23706 Eigenvalues --- 0.24075 0.24205 0.24674 0.24857 0.24999 Eigenvalues --- 0.25050 0.25195 0.25609 0.26009 0.26135 Eigenvalues --- 0.27848 0.28498 0.29133 0.29448 0.30448 Eigenvalues --- 0.32125 0.32944 0.33659 0.34084 0.34383 Eigenvalues --- 0.34477 0.34555 0.34738 0.34949 0.35247 Eigenvalues --- 0.35355 0.35377 0.35412 0.35570 0.35662 Eigenvalues --- 0.35717 0.35839 0.35888 0.35931 0.36536 Eigenvalues --- 0.37452 0.39675 0.41473 0.41737 0.42545 Eigenvalues --- 0.43060 0.44286 0.44965 0.45294 0.45385 Eigenvalues --- 0.46634 0.47003 0.47119 0.47273 0.47509 Eigenvalues --- 0.48049 0.48363 0.48511 0.48772 0.50819 Eigenvalues --- 0.52878 0.53417 0.54515 0.57227 0.57670 Eigenvalues --- 0.60649 0.65232 1.22303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.01944891D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69024718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000883 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 3.32491 0.00000 0.00000 0.00000 0.00000 3.32492 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.56928 0.00000 0.00000 0.00000 0.00000 2.56928 R4 2.53326 -0.00000 0.00000 -0.00000 -0.00000 2.53326 R5 2.66166 -0.00000 0.00000 0.00000 0.00000 2.66166 R6 1.84063 -0.00000 0.00000 -0.00000 -0.00000 1.84063 R7 2.57056 0.00000 0.00000 0.00000 0.00000 2.57056 R8 2.73470 0.00000 0.00000 0.00000 0.00000 2.73470 R9 2.54751 0.00000 0.00000 0.00000 0.00000 2.54751 R10 2.45356 -0.00000 0.00000 -0.00000 -0.00000 2.45355 R11 2.60098 -0.00000 0.00000 -0.00000 -0.00000 2.60098 R12 2.51066 0.00000 0.00000 -0.00000 -0.00000 2.51066 R13 2.49828 0.00000 0.00000 -0.00000 -0.00000 2.49828 R14 2.55922 0.00000 0.00000 0.00000 0.00000 2.55922 R15 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 R16 2.94654 -0.00000 0.00000 -0.00000 -0.00000 2.94654 R17 2.92110 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R19 2.88136 0.00000 0.00000 0.00000 0.00000 2.88136 R20 2.83493 0.00000 0.00000 0.00000 0.00000 2.83493 R21 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 R22 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R23 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R24 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R25 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R30 2.62763 -0.00000 0.00000 -0.00000 -0.00000 2.62763 R31 2.05034 -0.00000 0.00000 -0.00000 -0.00000 2.05034 R32 2.60147 0.00000 0.00000 0.00000 0.00000 2.60147 R33 2.76620 0.00000 0.00000 0.00000 0.00000 2.76620 R34 2.62266 -0.00000 0.00000 -0.00000 -0.00000 2.62266 R35 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R36 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R37 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R38 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R39 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R40 2.65156 -0.00000 0.00000 -0.00000 -0.00000 2.65156 R41 2.65163 0.00000 0.00000 0.00000 0.00000 2.65163 R42 2.04250 -0.00000 0.00000 -0.00000 -0.00000 2.04250 R43 2.61471 -0.00000 0.00000 -0.00000 -0.00000 2.61471 R44 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R45 2.61675 0.00000 0.00000 0.00000 0.00000 2.61675 R46 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R47 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R48 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R49 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R50 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R51 2.69288 0.00000 0.00000 0.00000 0.00000 2.69288 A1 1.55431 -0.00000 0.00000 -0.00000 -0.00000 1.55431 A2 1.86632 -0.00000 0.00000 0.00000 0.00000 1.86632 A3 2.08929 0.00000 0.00000 -0.00000 -0.00000 2.08929 A4 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A5 2.27148 -0.00000 0.00000 -0.00000 -0.00000 2.27148 A6 1.95441 0.00000 0.00000 0.00000 0.00000 1.95441 A7 1.77779 -0.00000 0.00000 -0.00000 -0.00000 1.77779 A8 1.78317 -0.00000 0.00000 -0.00000 -0.00000 1.78317 A9 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A10 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A11 1.93425 0.00000 0.00000 0.00000 0.00000 1.93425 A12 1.92150 0.00000 0.00000 0.00000 0.00000 1.92151 A13 1.91137 -0.00000 0.00000 0.00000 0.00000 1.91137 A14 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A15 1.93470 0.00000 0.00000 0.00000 0.00000 1.93470 A16 1.95305 -0.00000 0.00000 -0.00000 -0.00000 1.95305 A17 1.85039 0.00000 0.00000 0.00000 0.00000 1.85040 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A19 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A20 1.88075 -0.00000 0.00000 -0.00000 -0.00000 1.88075 A21 1.93548 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.646019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730862 -1.534681 2.594434 2 9 0 -3.553975 -0.958593 1.754156 3 9 0 -6.968288 -0.968298 -1.457305 4 8 0 -0.806737 0.324180 -1.242197 5 7 0 -2.179168 1.995272 0.817354 6 7 0 1.579170 -1.054157 0.211634 7 7 0 -1.962200 2.760217 -0.286346 8 7 0 -3.823827 3.453645 0.814986 9 7 0 8.723772 0.738504 -1.710628 10 6 0 -1.513730 -0.180206 -0.133323 11 6 0 -0.856693 -1.544531 0.238373 12 6 0 -1.372951 0.814585 1.041418 13 6 0 -2.986637 -0.400612 -0.481969 14 6 0 -0.766549 -2.453882 -0.982207 15 6 0 0.496959 -1.363077 0.859045 16 6 0 -3.939585 -0.779082 0.462800 17 6 0 -3.447633 -0.224864 -1.788358 18 6 0 2.662804 -0.926883 1.050656 19 6 0 -5.278871 -0.974959 0.170449 20 6 0 -4.780899 -0.412397 -2.135737 21 6 0 -3.297677 2.415311 1.441722 22 6 0 2.386149 -1.148454 2.380885 23 6 0 -5.677609 -0.784502 -1.145175 24 6 0 3.964309 -0.576063 0.479907 25 6 0 -2.976912 3.615929 -0.229271 26 6 0 5.122762 -0.507045 1.268598 27 6 0 4.066877 -0.297379 -0.891490 28 6 0 6.344018 -0.170035 0.712332 29 6 0 5.284699 0.040289 -1.457490 30 6 0 6.437395 0.107903 -0.660676 31 6 0 7.693335 0.454393 -1.237921 32 1 0 -1.511459 -2.000789 0.991031 33 1 0 -0.322089 1.109996 1.118404 34 1 0 -1.687081 0.376551 1.990294 35 1 0 -0.103439 -2.011876 -1.726854 36 1 0 -1.752440 -2.597222 -1.432276 37 1 0 -0.369694 -3.432313 -0.702353 38 1 0 -1.020958 1.272071 -1.307936 39 1 0 -2.720776 0.060967 -2.541476 40 1 0 -5.983191 -1.262467 0.940914 41 1 0 -5.129138 -0.274000 -3.152602 42 1 0 -3.673285 1.939387 2.337651 43 1 0 3.057196 -1.110485 3.227276 44 1 0 -3.097177 4.390671 -0.973272 45 1 0 5.070750 -0.725312 2.331558 46 1 0 3.169426 -0.349914 -1.498738 47 1 0 7.235319 -0.120439 1.329278 48 1 0 5.356465 0.255464 -2.518779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404291 0.000000 3 F 8.718618 4.687335 0.000000 4 O 4.532032 4.262740 6.299324 0.000000 5 N 4.907837 3.390135 6.073919 2.986279 0.000000 6 N 2.574541 5.360754 8.709292 3.115444 4.877604 7 N 5.830749 4.530668 6.350897 2.860599 1.360282 8 N 6.985344 4.519149 5.882561 4.809198 2.198127 9 N 9.358821 12.869652 15.786643 9.551005 11.262515 10 C 3.783313 2.886358 5.668000 1.408490 2.465623 11 C 2.841030 3.149008 6.368592 2.384672 3.822873 12 C 3.515244 2.899832 6.382013 2.403329 1.447139 13 C 4.956831 2.373494 4.138489 2.419758 2.842623 14 C 3.984913 4.182501 6.394861 2.790490 5.002887 15 C 1.759469 4.168321 7.826318 2.993606 4.294403 16 C 5.189207 1.359603 3.591052 3.733488 3.304817 17 C 6.195507 3.619264 3.613489 2.752103 3.650717 18 C 2.546580 6.256538 9.952363 4.342816 5.660222 19 C 6.504297 2.341722 2.346009 4.866550 4.341534 20 C 7.349391 4.115208 2.356686 4.139435 4.613742 21 C 5.758499 3.398019 5.772915 4.216756 1.348085 22 C 1.713110 5.976112 10.112846 5.048752 5.759320 23 C 7.457610 3.598090 1.340544 4.996397 4.880343 24 C 3.980622 7.635093 11.109830 5.151598 6.668429 25 C 6.946199 5.019286 6.201152 4.070785 2.087665 26 C 4.701347 8.702036 12.403097 6.492611 7.731973 27 C 4.981122 8.094074 11.070011 4.925591 6.869459 28 C 6.075531 9.983861 13.511552 7.429517 8.794559 29 C 6.295716 9.456987 12.294427 6.101848 8.044015 30 C 6.771878 10.334229 13.472385 7.270653 8.943818 31 C 8.192642 11.723952 14.732120 8.501071 10.201214 32 H 2.795740 2.416693 6.069381 3.299912 4.055182 33 H 3.206507 3.889516 7.424658 2.534724 2.079204 34 H 3.140740 2.307307 6.448698 3.350634 2.058688 35 H 4.426885 5.013286 6.948947 2.487303 5.180625 36 H 4.848729 4.010484 5.464348 3.076536 5.131660 37 H 3.959929 4.721586 7.083980 3.820166 5.919660 38 H 5.116173 4.557242 6.357067 0.974018 2.526129 39 H 6.390421 4.492903 4.502907 2.328294 3.913644 40 H 6.920024 2.579688 2.609293 5.837730 5.009862 41 H 8.304056 5.198661 2.595872 4.763466 5.441734 42 H 5.615301 2.958545 5.806321 4.862232 2.132326 43 H 2.447909 6.775008 11.066881 6.079838 6.547745 44 H 7.905201 6.021807 6.628600 4.674910 3.128421 45 H 4.422534 8.647179 12.623508 6.958305 7.890228 46 H 4.909616 7.493727 10.156642 4.041051 6.282646 47 H 6.775593 10.830138 14.499185 8.454871 9.662860 48 H 7.123607 9.956298 12.430763 6.294398 8.422736 6 7 8 9 10 6 N 0.000000 7 N 5.228646 0.000000 8 N 7.062343 2.271438 0.000000 9 N 7.612756 10.968404 13.084072 0.000000 10 C 3.232463 2.978360 4.409162 10.398960 0.000000 11 C 2.484877 4.475302 5.841072 10.039729 1.559243 12 C 3.591066 2.428097 3.608698 10.465340 1.545783 13 C 4.664204 3.328450 4.151900 11.829660 1.529571 14 C 2.981088 5.394501 6.890263 10.039329 2.539387 15 C 1.298365 4.935680 6.470853 8.871319 2.535123 16 C 5.531311 4.122852 4.248931 12.937830 2.568810 17 C 5.473248 3.656947 4.522206 12.209718 2.545803 18 C 1.376379 6.064070 7.830770 6.865386 4.404858 19 C 6.858622 5.016026 4.705860 14.231950 3.860077 20 C 6.809735 4.629341 4.956716 13.560289 3.839006 21 C 6.110153 2.211036 1.322032 12.540503 3.521355 22 C 2.316410 6.426505 7.886391 7.776024 4.740022 23 C 7.387455 5.206428 5.024005 14.492724 4.327459 24 C 2.447332 6.844079 8.775300 5.401760 5.526452 25 C 6.539265 1.328586 1.354279 12.140016 4.069490 26 C 3.738121 7.955473 9.794605 4.836780 6.790820 27 C 2.824585 6.787110 8.901991 4.840528 5.633092 28 C 4.871975 8.864366 10.794751 3.515595 7.903128 29 C 4.208888 7.828610 9.989014 3.518352 6.929695 30 C 5.070863 8.816353 10.893312 2.593757 7.973800 31 C 6.462194 9.972546 12.077043 1.168748 9.294778 32 H 3.324990 4.949954 5.926963 10.934470 2.139790 33 H 3.020029 2.717814 4.224562 9.485200 2.156722 34 H 3.984840 3.307664 3.926263 11.055030 2.202221 35 H 2.739733 5.320050 7.083372 9.245783 2.807718 36 H 4.022824 5.482638 6.778925 10.997980 2.754311 37 H 3.207657 6.407540 7.851737 10.055021 3.494111 38 H 3.805404 2.035722 4.137891 9.767631 1.931748 39 H 5.226151 3.598194 4.898247 11.494653 2.704501 40 H 7.600299 5.818636 5.188489 15.077444 4.722431 41 H 7.545073 5.239408 5.598297 13.964511 4.711265 42 H 6.408552 3.238353 2.152707 13.096477 3.906669 43 H 3.358843 7.247221 8.602262 7.740268 5.749123 44 H 7.274502 2.102004 2.145671 12.394226 4.909759 45 H 4.097968 8.274341 9.943700 5.641506 7.051820 46 H 2.439313 6.121797 8.290113 5.663948 4.881098 47 H 5.840632 9.772552 11.633713 3.492034 8.870661 48 H 4.841304 8.051112 10.277165 3.496454 7.285588 11 12 13 14 15 11 C 0.000000 12 C 2.544962 0.000000 13 C 2.522718 2.530098 0.000000 14 C 1.524750 3.891742 3.065118 0.000000 15 C 1.500178 2.876114 3.854880 2.485261 0.000000 16 C 3.184415 3.076066 1.394252 3.867965 4.492325 17 C 3.544310 3.659562 1.396444 3.578633 4.885088 18 C 3.664445 4.395465 5.877252 4.269043 2.217626 19 C 4.459224 4.383750 2.451502 4.886397 5.829667 20 C 4.724142 4.818081 2.440177 4.649010 6.142337 21 C 4.804872 2.535180 3.424435 5.999257 5.386557 22 C 3.906822 4.447306 6.133680 4.791037 2.435384 23 C 5.072778 5.086094 2.797954 5.189595 6.517434 24 C 4.923244 5.543964 7.019376 5.295753 3.575703 25 C 5.598604 3.469131 4.024494 6.503478 6.167877 26 C 6.155618 6.632692 8.296877 6.598506 4.722137 27 C 5.203222 5.879143 7.066146 5.293462 4.116357 28 C 7.346027 7.786487 9.409604 7.658171 5.969335 29 C 6.565387 7.153207 8.340326 6.562346 5.500748 30 C 7.532765 8.024837 9.439433 7.652642 6.305720 31 C 8.903826 9.355354 10.740777 8.949474 7.712865 32 H 1.096988 2.819230 2.628013 2.157279 2.111360 33 H 2.847239 1.094306 3.455857 4.160690 2.618052 34 H 2.729345 1.091292 2.899123 4.206482 3.012650 35 H 2.155904 4.154982 3.529695 1.090681 2.732819 36 H 2.168315 4.231265 2.692847 1.093201 3.439922 37 H 2.164683 4.699298 4.011006 1.092309 2.733275 38 H 3.217344 2.419226 2.709978 3.748807 3.734151 39 H 3.712141 3.901500 2.127276 3.546095 4.893390 40 H 5.182094 5.057525 3.427350 5.686054 6.481448 41 H 5.600602 5.734436 3.426167 5.338041 6.995168 42 H 4.947508 2.870007 3.727913 6.226667 5.521184 43 H 4.943730 5.301893 7.126734 5.843414 3.496731 44 H 6.458674 4.452002 4.817674 7.230478 7.027148 45 H 6.339332 6.749594 8.540659 6.931309 4.847123 46 H 4.544701 5.333070 6.239672 4.492815 3.705094 47 H 8.288472 8.663685 10.384965 8.649729 6.868097 48 H 7.031729 7.633653 8.613152 6.869710 6.135485 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630155 6.774237 0.000000 19 C 1.384747 2.784421 7.990449 0.000000 20 C 2.755841 1.390481 8.113354 2.425479 0.000000 21 C 3.402129 4.174497 6.844745 4.127372 4.795216 22 C 6.620453 7.229704 1.376641 7.979264 8.503425 23 C 2.367771 2.387398 8.625801 1.387852 1.386998 24 C 7.906519 7.759205 1.463811 9.256957 9.129460 25 C 4.552123 4.171812 7.354030 5.151218 4.807951 26 C 9.102167 9.103641 2.505026 10.469902 10.472868 27 C 8.134468 7.568190 2.477827 9.430261 8.935576 28 C 10.304644 10.106082 3.773409 11.663322 11.486253 29 C 9.457605 8.742620 3.755070 10.736383 10.098575 30 C 10.475239 9.954706 4.271647 11.795518 11.326810 31 C 11.821114 11.175220 5.696643 13.126488 12.536503 32 H 2.769006 3.824616 4.310604 3.989872 4.794675 33 H 4.133365 4.472152 3.614285 5.460343 5.726090 34 H 2.956772 4.211823 4.637172 4.247278 5.217114 35 H 4.585889 3.792207 4.067417 5.608926 4.960257 36 H 3.417681 2.937441 5.333795 4.199545 3.799985 37 H 4.597970 4.576117 4.306538 5.558812 5.534728 38 H 3.982602 2.891431 4.895760 5.036327 4.202362 39 H 3.349157 1.084992 6.546923 3.869306 2.152395 40 H 2.153736 3.867117 8.653201 1.082748 3.410851 41 H 3.839436 2.165879 8.877387 3.399475 1.083715 42 H 3.313013 4.664637 7.072333 3.970904 5.173866 43 H 7.530411 8.261581 2.219669 8.879897 9.522865 44 H 5.431233 4.700037 8.096299 5.904056 5.220700 45 H 9.202243 9.475601 2.734875 10.575791 10.821720 46 H 7.387141 6.624575 2.662512 8.634269 7.976048 47 H 11.227781 11.129062 4.651437 12.596747 12.509239 48 H 9.817161 8.847394 4.625432 11.038853 10.166559 21 22 23 24 25 21 C 0.000000 22 C 6.774093 0.000000 23 C 4.753411 8.808505 0.000000 24 C 7.912639 2.536127 9.780129 0.000000 25 C 2.082448 7.633786 5.243704 8.139796 0.000000 26 C 8.914816 3.022853 11.070289 1.403143 9.211257 27 C 8.187748 3.775926 9.759951 1.403180 8.085016 28 C 10.008911 4.405235 12.179795 2.425261 10.104448 29 C 9.365006 4.954576 10.997728 2.424217 9.085590 30 C 10.223299 5.219399 12.157485 2.808005 10.055920 31 C 11.481639 6.620506 13.428537 4.233014 11.174384 32 H 4.784939 4.224868 4.837307 5.681120 5.931628 33 H 3.265350 3.745532 6.115105 4.650127 3.891531 34 H 2.655465 4.366853 5.206104 5.926800 4.133243 35 H 6.312133 4.880273 5.737262 4.845403 6.493981 36 H 5.981063 5.810942 4.333051 6.357889 6.445914 37 H 6.882212 4.724091 5.948189 5.323484 7.529881 38 H 3.748476 5.574471 5.093170 5.609356 3.237738 39 H 4.662791 7.195348 3.377475 7.363758 4.248488 40 H 4.581358 8.493077 2.161851 9.981805 5.848571 41 H 5.629783 9.373563 2.142708 9.796793 5.320666 42 H 1.081792 6.800983 4.854581 8.252972 3.144012 43 H 7.483572 1.080798 9.773505 2.942193 8.408161 44 H 3.126411 8.485231 5.785378 8.754700 1.080845 45 H 8.982533 2.718192 11.296831 2.162197 9.495740 46 H 7.623398 4.037656 8.864757 2.144299 7.424078 47 H 10.834513 5.067262 13.164635 3.410063 10.985408 48 H 9.759339 5.899193 11.167771 3.409055 9.272527 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716832 3.719728 2.452357 2.453817 1.425010 32 H 6.805968 6.128892 8.070802 7.506598 8.388026 33 H 5.681882 5.028260 6.800026 6.262234 7.061157 34 H 6.904749 6.470463 8.150490 7.784986 8.550258 35 H 6.208899 4.585724 7.135244 5.771999 6.957923 36 H 7.676716 6.280619 8.720276 7.515213 8.659472 37 H 6.527550 5.435691 7.597217 6.678424 7.672765 38 H 6.895584 5.340661 7.772002 6.426583 7.576362 39 H 8.738444 6.994505 9.633853 8.078557 9.349423 40 H 11.136437 10.261236 12.377630 11.593742 12.598172 41 H 11.167040 9.469945 12.107098 10.555576 11.838083 42 H 9.192299 8.679895 10.365215 9.912373 10.703744 43 H 2.909833 4.317967 4.244124 5.313482 5.293996 44 H 9.827564 8.562019 10.619673 9.456011 10.456953 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390923 1.084863 3.872882 2.151357 3.404638 47 H 2.148498 3.873260 1.085126 3.405411 2.156093 48 H 3.870434 2.148661 3.405347 1.085259 2.154699 31 32 33 34 35 31 C 0.000000 32 H 9.783883 0.000000 33 H 8.380280 3.332838 0.000000 34 H 9.920667 2.584786 1.778015 0.000000 35 H 8.192144 3.060971 4.229585 4.693581 0.000000 36 H 9.928383 2.507234 4.721794 4.534488 1.774433 37 H 8.966925 2.494080 4.893873 4.846989 1.771478 38 H 8.752851 4.029573 2.530180 3.481953 3.435352 39 H 10.502750 4.265196 4.499876 4.658869 3.436676 40 H 13.955009 4.532551 6.140697 4.716369 6.500007 41 H 12.985082 5.765336 6.577587 6.222568 5.505508 42 H 12.007913 4.691680 3.661280 2.551101 6.698991 43 H 6.624245 5.163917 4.560422 5.123433 5.945211 44 H 11.489102 6.871954 4.779022 5.185002 7.107950 45 H 4.583758 6.837348 5.824329 6.855570 6.700611 46 H 4.602248 5.552929 4.601244 6.023849 3.677744 47 H 2.670341 8.953002 7.659820 8.960645 8.171587 48 H 2.672289 8.036033 6.797448 8.364087 5.964774 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939792 4.787703 0.000000 39 H 3.038745 4.594885 2.424412 0.000000 40 H 5.031188 6.238582 6.008741 4.951956 0.000000 41 H 4.445106 6.215381 4.761331 2.507167 4.296900 42 H 6.203451 7.000749 4.557461 5.314283 4.187887 43 H 6.859621 5.707577 6.547982 8.248380 9.326260 44 H 7.130894 8.289248 3.761429 4.620311 6.629566 45 H 8.014138 6.791973 7.371863 9.223480 11.154014 46 H 5.411061 4.760334 4.497395 5.995883 9.516042 47 H 9.723191 8.540038 8.778388 10.683608 13.273434 48 H 7.736591 7.048972 6.570476 8.079615 11.952464 41 42 43 44 45 41 H 0.000000 42 H 6.096020 0.000000 43 H 10.412426 7.442616 0.000000 44 H 5.535115 4.159676 9.261945 0.000000 45 H 11.589538 9.141051 2.237202 10.188730 0.000000 46 H 8.462104 8.171993 4.788139 7.875251 4.292682 47 H 13.152590 11.147078 4.694604 11.507055 2.460853 48 H 10.518077 10.390231 6.337950 9.536907 4.956745 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487992 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910855 0.0614867 0.0598792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1414365278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1369355377 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.chk" B after Tr= 0.000001 -0.000000 -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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001212 -0.000004463 -0.000001814 2 9 -0.000000951 -0.000002874 -0.000003055 3 9 0.000000554 0.000002700 -0.000004601 4 8 0.000000333 0.000002078 0.000000341 5 7 -0.000000383 -0.000001412 0.000002691 6 7 -0.000000397 -0.000000391 -0.000000502 7 7 0.000000178 0.000000268 0.000003829 8 7 -0.000000238 -0.000001204 0.000004387 9 7 0.000000834 0.000002551 0.000005364 10 6 0.000000429 -0.000000047 -0.000000585 11 6 -0.000000350 -0.000000347 -0.000002762 12 6 -0.000000439 -0.000001301 0.000001126 13 6 -0.000000104 0.000000856 -0.000001764 14 6 0.000000296 0.000001560 -0.000004495 15 6 -0.000000263 -0.000001395 -0.000002266 16 6 -0.000000087 -0.000000663 -0.000002935 17 6 0.000000850 0.000003201 -0.000001704 18 6 -0.000000357 -0.000001974 -0.000000241 19 6 -0.000000117 -0.000000122 -0.000003781 20 6 0.000000987 0.000003791 -0.000002683 21 6 -0.000000449 -0.000002491 0.000002731 22 6 -0.000001340 -0.000004262 -0.000000575 23 6 0.000000463 0.000002109 -0.000003501 24 6 -0.000000313 -0.000001068 0.000000928 25 6 0.000000268 0.000000593 0.000005166 26 6 -0.000000653 -0.000002397 0.000001680 27 6 0.000000390 0.000001300 0.000001539 28 6 -0.000000292 -0.000001495 0.000002807 29 6 0.000000666 0.000002235 0.000002713 30 6 0.000000231 0.000000862 0.000003083 31 6 0.000000568 0.000001712 0.000004498 32 1 -0.000000433 -0.000001722 -0.000004021 33 1 -0.000000514 -0.000001869 0.000001975 34 1 -0.000000845 -0.000003413 0.000000026 35 1 0.000000695 0.000002882 -0.000003248 36 1 0.000000526 0.000002491 -0.000004951 37 1 0.000000172 0.000001190 -0.000005741 38 1 0.000000770 0.000002233 0.000002009 39 1 0.000001165 0.000004362 -0.000000913 40 1 -0.000000455 -0.000001407 -0.000004638 41 1 0.000001362 0.000005532 -0.000002594 42 1 -0.000000990 -0.000003924 0.000001796 43 1 -0.000001372 -0.000005597 -0.000000405 44 1 0.000000625 0.000001740 0.000006299 45 1 -0.000001075 -0.000004226 0.000001309 46 1 0.000000717 0.000002400 0.000001076 47 1 -0.000000554 -0.000002587 0.000003306 48 1 0.000001104 0.000004006 0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000002363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000066 Search for a local minimum. Step number 19 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.77D-11 DEPred=-9.65D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00168 0.00198 0.00248 0.00461 0.00547 Eigenvalues --- 0.00870 0.00965 0.01365 0.01491 0.01531 Eigenvalues --- 0.01727 0.01818 0.01948 0.02005 0.02045 Eigenvalues --- 0.02069 0.02120 0.02130 0.02172 0.02172 Eigenvalues --- 0.02179 0.02189 0.02207 0.02214 0.02233 Eigenvalues --- 0.02239 0.02258 0.02267 0.02276 0.02399 Eigenvalues --- 0.02440 0.02470 0.03001 0.03097 0.04103 Eigenvalues --- 0.04692 0.04886 0.05097 0.05273 0.05470 Eigenvalues --- 0.05641 0.05725 0.05918 0.06387 0.06713 Eigenvalues --- 0.07240 0.08141 0.08371 0.09322 0.12615 Eigenvalues --- 0.15140 0.15822 0.15990 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16011 0.16016 Eigenvalues --- 0.16021 0.16042 0.16107 0.16391 0.17080 Eigenvalues --- 0.18074 0.19139 0.19901 0.21802 0.22097 Eigenvalues --- 0.22415 0.22920 0.22981 0.23507 0.23673 Eigenvalues --- 0.24033 0.24259 0.24671 0.24899 0.25011 Eigenvalues --- 0.25055 0.25178 0.25549 0.25939 0.26151 Eigenvalues --- 0.27884 0.28444 0.29138 0.29452 0.30155 Eigenvalues --- 0.31830 0.32922 0.33732 0.33815 0.34379 Eigenvalues --- 0.34445 0.34532 0.34617 0.34836 0.35244 Eigenvalues --- 0.35364 0.35377 0.35412 0.35560 0.35650 Eigenvalues --- 0.35676 0.35821 0.35891 0.35926 0.36735 Eigenvalues --- 0.37276 0.40342 0.41476 0.41751 0.42997 Eigenvalues --- 0.43081 0.44454 0.44986 0.45233 0.45387 Eigenvalues --- 0.46618 0.47031 0.47151 0.47460 0.47547 Eigenvalues --- 0.48048 0.48312 0.48459 0.48850 0.50877 Eigenvalues --- 0.52894 0.53519 0.54858 0.57280 0.57994 Eigenvalues --- 0.60666 0.64615 1.22319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.73947804D-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= 1.68183198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000564 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 3.32492 0.00000 0.00000 0.00000 0.00000 3.32492 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.56928 -0.00000 0.00000 0.00000 0.00000 2.56928 R4 2.53326 0.00000 0.00000 0.00000 0.00000 2.53326 R5 2.66166 -0.00000 0.00000 -0.00000 -0.00000 2.66166 R6 1.84063 -0.00000 0.00000 -0.00000 -0.00000 1.84063 R7 2.57056 -0.00000 0.00000 0.00000 0.00000 2.57056 R8 2.73470 -0.00000 0.00000 -0.00000 -0.00000 2.73470 R9 2.54751 -0.00000 0.00000 -0.00000 -0.00000 2.54751 R10 2.45355 -0.00000 0.00000 -0.00000 -0.00000 2.45355 R11 2.60098 -0.00000 0.00000 -0.00000 -0.00000 2.60098 R12 2.51066 0.00000 0.00000 0.00000 0.00000 2.51066 R13 2.49828 0.00000 0.00000 0.00000 0.00000 2.49828 R14 2.55922 -0.00000 0.00000 0.00000 0.00000 2.55922 R15 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 R16 2.94654 -0.00000 0.00000 -0.00000 -0.00000 2.94654 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R19 2.88136 0.00000 0.00000 0.00000 0.00000 2.88136 R20 2.83493 0.00000 0.00000 0.00000 0.00000 2.83493 R21 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 R22 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R23 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R24 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R25 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R30 2.62763 0.00000 0.00000 0.00000 0.00000 2.62763 R31 2.05034 0.00000 0.00000 -0.00000 -0.00000 2.05034 R32 2.60147 -0.00000 0.00000 0.00000 0.00000 2.60147 R33 2.76620 0.00000 0.00000 -0.00000 -0.00000 2.76620 R34 2.62266 -0.00000 0.00000 -0.00000 -0.00000 2.62266 R35 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R36 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R37 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R38 2.04429 -0.00000 0.00000 -0.00000 -0.00000 2.04429 R39 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R40 2.65156 0.00000 0.00000 0.00000 0.00000 2.65156 R41 2.65163 -0.00000 0.00000 -0.00000 -0.00000 2.65163 R42 2.04250 -0.00000 0.00000 -0.00000 -0.00000 2.04250 R43 2.61471 0.00000 0.00000 0.00000 0.00000 2.61471 R44 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R45 2.61675 -0.00000 0.00000 0.00000 0.00000 2.61675 R46 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R47 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R48 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R49 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R50 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R51 2.69288 0.00000 0.00000 0.00000 0.00000 2.69288 A1 1.55431 -0.00000 0.00000 -0.00000 -0.00000 1.55431 A2 1.86632 0.00000 0.00000 0.00000 0.00000 1.86632 A3 2.08929 -0.00000 0.00000 -0.00000 -0.00000 2.08929 A4 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A5 2.27148 -0.00000 0.00000 0.00000 0.00000 2.27148 A6 1.95441 0.00000 0.00000 0.00000 0.00000 1.95441 A7 1.77779 -0.00000 0.00000 -0.00000 -0.00000 1.77779 A8 1.78317 -0.00000 0.00000 -0.00000 -0.00000 1.78317 A9 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A10 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A11 1.93425 0.00000 0.00000 -0.00000 -0.00000 1.93425 A12 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A13 1.91137 0.00000 0.00000 0.00000 0.00000 1.91137 A14 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A15 1.93470 -0.00000 0.00000 0.00000 0.00000 1.93470 A16 1.95305 -0.00000 0.00000 -0.00000 -0.00000 1.95305 A17 1.85040 0.00000 0.00000 0.00000 0.00000 1.85040 A18 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A19 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A20 1.88075 -0.00000 0.00000 -0.00000 -0.00000 1.88075 A21 1.93548 -0.00000 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0.00000 2.10624 A59 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24757 A60 2.06977 0.00000 0.00000 0.00000 0.00000 2.06977 A61 2.08628 -0.00000 0.00000 -0.00000 -0.00000 2.08628 A62 2.12713 -0.00000 0.00000 -0.00000 -0.00000 2.12713 A63 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A64 2.08710 0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.07058 -0.00000 0.00000 -0.00000 -0.00000 2.07058 A66 2.01924 0.00000 0.00000 0.00000 0.00000 2.01924 A67 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A68 2.14967 0.00000 0.00000 -0.00000 -0.00000 2.14967 A69 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A70 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A71 2.07665 -0.00000 0.00000 -0.00000 -0.00000 2.07665 A72 2.10854 0.00000 0.00000 0.00000 0.00000 2.10855 A73 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A74 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A75 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A76 2.10312 0.00000 0.00000 -0.00000 -0.00000 2.10312 A77 2.08556 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-0.00000 0.00000 -0.00000 -0.00000 -0.00170 D121 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D122 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D123 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D124 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.451262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730862 -1.534683 2.594435 2 9 0 -3.553972 -0.958599 1.754158 3 9 0 -6.968291 -0.968292 -1.457296 4 8 0 -0.806739 0.324177 -1.242199 5 7 0 -2.179168 1.995271 0.817348 6 7 0 1.579170 -1.054156 0.211636 7 7 0 -1.962197 2.760215 -0.286351 8 7 0 -3.823829 3.453642 0.814973 9 7 0 8.723771 0.738509 -1.710626 10 6 0 -1.513730 -0.180208 -0.133323 11 6 0 -0.856693 -1.544532 0.238373 12 6 0 -1.372950 0.814585 1.041416 13 6 0 -2.986638 -0.400613 -0.481967 14 6 0 -0.766547 -2.453883 -0.982208 15 6 0 0.496960 -1.363077 0.859046 16 6 0 -3.939583 -0.779085 0.462803 17 6 0 -3.447637 -0.224861 -1.788354 18 6 0 2.662805 -0.926883 1.050658 19 6 0 -5.278870 -0.974960 0.170455 20 6 0 -4.780903 -0.412392 -2.135731 21 6 0 -3.297680 2.415309 1.441712 22 6 0 2.386149 -1.148456 2.380886 23 6 0 -5.677611 -0.784498 -1.145168 24 6 0 3.964309 -0.576063 0.479909 25 6 0 -2.976910 3.615927 -0.229280 26 6 0 5.122764 -0.507051 1.268598 27 6 0 4.066876 -0.297372 -0.891487 28 6 0 6.344019 -0.170040 0.712333 29 6 0 5.284698 0.040296 -1.457487 30 6 0 6.437394 0.107905 -0.660675 31 6 0 7.693335 0.454395 -1.237920 32 1 0 -1.511457 -2.000793 0.991030 33 1 0 -0.322088 1.109998 1.118401 34 1 0 -1.687080 0.376553 1.990293 35 1 0 -0.103436 -2.011877 -1.726855 36 1 0 -1.752438 -2.597223 -1.432278 37 1 0 -0.369692 -3.432314 -0.702354 38 1 0 -1.020954 1.272070 -1.307934 39 1 0 -2.720780 0.060972 -2.541473 40 1 0 -5.983189 -1.262469 0.940921 41 1 0 -5.129144 -0.273991 -3.152595 42 1 0 -3.673291 1.939384 2.337638 43 1 0 3.057197 -1.110487 3.227277 44 1 0 -3.097172 4.390668 -0.973281 45 1 0 5.070752 -0.725324 2.331557 46 1 0 3.169425 -0.349903 -1.498735 47 1 0 7.235321 -0.120448 1.329277 48 1 0 5.356463 0.255476 -2.518776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404287 0.000000 3 F 8.718617 4.687335 0.000000 4 O 4.532034 4.262741 6.299323 0.000000 5 N 4.907839 3.390140 6.073913 2.986277 0.000000 6 N 2.574541 5.360751 8.709294 3.115445 4.877602 7 N 5.830750 4.530674 6.350895 2.860596 1.360283 8 N 6.985347 4.519155 5.882546 4.809193 2.198127 9 N 9.358821 12.869649 15.786645 9.551006 11.262512 10 C 3.783313 2.886359 5.668000 1.408490 2.465622 11 C 2.841031 3.149006 6.368594 2.384672 3.822873 12 C 3.515246 2.899835 6.382011 2.403329 1.447139 13 C 4.956831 2.373494 4.138489 2.419758 2.842620 14 C 3.984914 4.182500 6.394867 2.790489 5.002887 15 C 1.759470 4.168318 7.826319 2.993607 4.294403 16 C 5.189205 1.359603 3.591052 3.733488 3.304817 17 C 6.195509 3.619264 3.613489 2.752103 3.650710 18 C 2.546580 6.256535 9.952365 4.342818 5.660222 19 C 6.504295 2.341721 2.346009 4.866550 4.341532 20 C 7.349392 4.115208 2.356686 4.139434 4.613734 21 C 5.758503 3.398023 5.772901 4.216752 1.348084 22 C 1.713111 5.976108 10.112846 5.048755 5.759322 23 C 7.457610 3.598089 1.340544 4.996397 4.880338 24 C 3.980622 7.635090 11.109832 5.151600 6.668428 25 C 6.946201 5.019294 6.201146 4.070782 2.087665 26 C 4.701347 8.702034 12.403099 6.492614 7.731975 27 C 4.981122 8.094071 11.070013 4.925590 6.869454 28 C 6.075532 9.983859 13.511554 7.429520 8.794561 29 C 6.295717 9.456983 12.294430 6.101847 8.044010 30 C 6.771879 10.334227 13.472387 7.270654 8.943816 31 C 8.192643 11.723949 14.732123 8.501072 10.201212 32 H 2.795740 2.416691 6.069382 3.299912 4.055185 33 H 3.206511 3.889518 7.424656 2.534725 2.079203 34 H 3.140741 2.307309 6.448695 3.350633 2.058688 35 H 4.426885 5.013286 6.948954 2.487302 5.180624 36 H 4.848730 4.010484 5.464355 3.076533 5.131658 37 H 3.959929 4.721583 7.083986 3.820165 5.919660 38 H 5.116171 4.557244 6.357071 0.974018 2.526124 39 H 6.390423 4.492904 4.502907 2.328293 3.913635 40 H 6.920021 2.579687 2.609293 5.837730 5.009862 41 H 8.304057 5.198661 2.595872 4.763466 5.441724 42 H 5.615305 2.958546 5.806301 4.862227 2.132325 43 H 2.447910 6.775005 11.066881 6.079841 6.547748 44 H 7.905203 6.021815 6.628596 4.674907 3.128420 45 H 4.422535 8.647177 12.623511 6.958310 7.890235 46 H 4.909616 7.493723 10.156644 4.041048 6.282636 47 H 6.775593 10.830137 14.499187 8.454874 9.662864 48 H 7.123606 9.956294 12.430765 6.294396 8.422727 6 7 8 9 10 6 N 0.000000 7 N 5.228642 0.000000 8 N 7.062341 2.271438 0.000000 9 N 7.612756 10.968398 13.084069 0.000000 10 C 3.232462 2.978360 4.409160 10.398959 0.000000 11 C 2.484877 4.475302 5.841071 10.039729 1.559242 12 C 3.591064 2.428097 3.608698 10.465338 1.545783 13 C 4.664205 3.328450 4.151894 11.829661 1.529571 14 C 2.981089 5.394499 6.890260 10.039328 2.539387 15 C 1.298365 4.935679 6.470853 8.871319 2.535123 16 C 5.531310 4.122855 4.248929 12.937829 2.568810 17 C 5.473251 3.656942 4.522191 12.209721 2.545804 18 C 1.376379 6.064069 7.830770 6.865386 4.404858 19 C 6.858621 5.016027 4.705854 14.231950 3.860077 20 C 6.809737 4.629335 4.956699 13.560292 3.839006 21 C 6.110151 2.211036 1.322032 12.540502 3.521352 22 C 2.316410 6.426506 7.886394 7.776025 4.740022 23 C 7.387456 5.206426 5.023992 14.492726 4.327460 24 C 2.447332 6.844077 8.775300 5.401760 5.526452 25 C 6.539262 1.328586 1.354279 12.140010 4.069489 26 C 3.738121 7.955474 9.794610 4.836781 6.790821 27 C 2.824585 6.787102 8.901985 4.840528 5.633090 28 C 4.871975 8.864366 10.794755 3.515595 7.903129 29 C 4.208887 7.828602 9.989007 3.518352 6.929693 30 C 5.070863 8.816349 10.893310 2.593757 7.973800 31 C 6.462194 9.972541 12.077040 1.168748 9.294778 32 H 3.324989 4.949956 5.926965 10.934469 2.139790 33 H 3.020028 2.717812 4.224562 9.485198 2.156723 34 H 3.984839 3.307664 3.926264 11.055027 2.202221 35 H 2.739734 5.320048 7.083368 9.245781 2.807718 36 H 4.022825 5.482636 6.778921 10.997979 2.754310 37 H 3.207659 6.407538 7.851734 10.055021 3.494111 38 H 3.805400 2.035718 4.137886 9.767626 1.931748 39 H 5.226155 3.598186 4.898230 11.494656 2.704501 40 H 7.600298 5.818639 5.188487 15.077443 4.722431 41 H 7.545077 5.239401 5.598276 13.964516 4.711265 42 H 6.408550 3.238353 2.152707 13.096477 3.906665 43 H 3.358843 7.247222 8.602267 7.740267 5.749123 44 H 7.274498 2.102004 2.145671 12.394218 4.909759 45 H 4.097968 8.274346 9.943709 5.641506 7.051822 46 H 2.439313 6.121785 8.290102 5.663948 4.881094 47 H 5.840631 9.772554 11.633719 3.492034 8.870663 48 H 4.841304 8.051100 10.277154 3.496454 7.285585 11 12 13 14 15 11 C 0.000000 12 C 2.544963 0.000000 13 C 2.522718 2.530097 0.000000 14 C 1.524750 3.891743 3.065120 0.000000 15 C 1.500179 2.876114 3.854880 2.485261 0.000000 16 C 3.184414 3.076067 1.394252 3.867966 4.492323 17 C 3.544312 3.659559 1.396444 3.578639 4.885090 18 C 3.664445 4.395465 5.877253 4.269043 2.217626 19 C 4.459224 4.383750 2.451502 4.886400 5.829666 20 C 4.724144 4.818078 2.440177 4.649017 6.142339 21 C 4.804871 2.535180 3.424427 5.999254 5.386556 22 C 3.906823 4.447307 6.133681 4.791037 2.435384 23 C 5.072780 5.086092 2.797953 5.189601 6.517435 24 C 4.923244 5.543963 7.019377 5.295753 3.575703 25 C 5.598603 3.469130 4.024492 6.503476 6.167876 26 C 6.155618 6.632694 8.296879 6.598505 4.722137 27 C 5.203222 5.879138 7.066146 5.293463 4.116357 28 C 7.346027 7.786487 9.409605 7.658170 5.969335 29 C 6.565387 7.153203 8.340325 6.562346 5.500747 30 C 7.532765 8.024836 9.439434 7.652641 6.305720 31 C 8.903826 9.355352 10.740778 8.949473 7.712865 32 H 1.096988 2.819234 2.628013 2.157278 2.111360 33 H 2.847241 1.094306 3.455857 4.160691 2.618054 34 H 2.729347 1.091292 2.899122 4.206485 3.012650 35 H 2.155905 4.154982 3.529698 1.090681 2.732819 36 H 2.168315 4.231265 2.692849 1.093201 3.439923 37 H 2.164683 4.699299 4.011008 1.092309 2.733275 38 H 3.217343 2.419223 2.709981 3.748806 3.734148 39 H 3.712144 3.901496 2.127276 3.546101 4.893393 40 H 5.182094 5.057525 3.427350 5.686057 6.481446 41 H 5.600605 5.734433 3.426167 5.338048 6.995171 42 H 4.947506 2.870006 3.727902 6.226664 5.521184 43 H 4.943731 5.301895 7.126735 5.843415 3.496732 44 H 6.458673 4.452001 4.817674 7.230476 7.027147 45 H 6.339332 6.749599 8.540661 6.931308 4.847123 46 H 4.544700 5.333063 6.239671 4.492817 3.705094 47 H 8.288472 8.663687 10.384967 8.649727 6.868097 48 H 7.031728 7.633646 8.613151 6.869710 6.135484 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630154 6.774239 0.000000 19 C 1.384747 2.784421 7.990449 0.000000 20 C 2.755841 1.390481 8.113357 2.425479 0.000000 21 C 3.402125 4.174483 6.844746 4.127363 4.795199 22 C 6.620451 7.229706 1.376641 7.979263 8.503426 23 C 2.367771 2.387398 8.625802 1.387852 1.386999 24 C 7.906518 7.759208 1.463811 9.256957 9.129463 25 C 4.552125 4.171803 7.354029 5.151218 4.807941 26 C 9.102167 9.103645 2.505026 10.469902 10.472871 27 C 8.134466 7.568192 2.477827 9.430261 8.935579 28 C 10.304643 10.106085 3.773409 11.663322 11.486256 29 C 9.457603 8.742622 3.755070 10.736383 10.098577 30 C 10.475238 9.954709 4.271648 11.795518 11.326813 31 C 11.821113 11.175223 5.696644 13.126488 12.536506 32 H 2.769005 3.824618 4.310603 3.989872 4.794677 33 H 4.133366 4.472150 3.614286 5.460342 5.726087 34 H 2.956771 4.211820 4.637171 4.247276 5.217111 35 H 4.585892 3.792214 4.067416 5.608930 4.960265 36 H 3.417684 2.937447 5.333795 4.199549 3.799992 37 H 4.597971 4.576122 4.306538 5.558814 5.534734 38 H 3.982604 2.891434 4.895756 5.036330 4.202365 39 H 3.349157 1.084992 6.546927 3.869306 2.152395 40 H 2.153736 3.867117 8.653200 1.082748 3.410851 41 H 3.839436 2.165880 8.877391 3.399475 1.083715 42 H 3.313003 4.664621 7.072335 3.970890 5.173846 43 H 7.530410 8.261582 2.219668 8.879895 9.522867 44 H 5.431238 4.700029 8.096297 5.904058 5.220692 45 H 9.202243 9.475605 2.734875 10.575792 10.821724 46 H 7.387139 6.624577 2.662512 8.634268 7.976050 47 H 11.227781 11.129066 4.651438 12.596747 12.509243 48 H 9.817158 8.847395 4.625432 11.038852 10.166561 21 22 23 24 25 21 C 0.000000 22 C 6.774097 0.000000 23 C 4.753397 8.808505 0.000000 24 C 7.912639 2.536127 9.780131 0.000000 25 C 2.082448 7.633787 5.243699 8.139794 0.000000 26 C 8.914821 3.022854 11.070291 1.403143 9.211259 27 C 8.187743 3.775926 9.759953 1.403180 8.085007 28 C 10.008915 4.405236 12.179797 2.425261 10.104448 29 C 9.365001 4.954576 10.997730 2.424217 9.085581 30 C 10.223298 5.219399 12.157487 2.808005 10.055916 31 C 11.481638 6.620507 13.428539 4.233014 11.174379 32 H 4.784941 4.224869 4.837308 5.681120 5.931631 33 H 3.265350 3.745535 6.115103 4.650127 3.891529 34 H 2.655466 4.366854 5.206101 5.926798 4.133243 35 H 6.312130 4.880273 5.737268 4.845402 6.493978 36 H 5.981059 5.810942 4.333058 6.357888 6.445911 37 H 6.882210 4.724091 5.948194 5.323484 7.529879 38 H 3.748470 5.574468 5.093174 5.609352 3.237734 39 H 4.662776 7.195351 3.377475 7.363762 4.248476 40 H 4.581353 8.493075 2.161851 9.981804 5.848575 41 H 5.629764 9.373566 2.142708 9.796797 5.320653 42 H 1.081792 6.800988 4.854562 8.252974 3.144012 43 H 7.483578 1.080798 9.773506 2.942192 8.408163 44 H 3.126410 8.485232 5.785375 8.754696 1.080845 45 H 8.982542 2.718192 11.296833 2.162197 9.495747 46 H 7.623389 4.037656 8.864758 2.144299 7.424065 47 H 10.834520 5.067263 13.164637 3.410063 10.985411 48 H 9.759330 5.899193 11.167772 3.409055 9.272514 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716833 3.719728 2.452357 2.453817 1.425010 32 H 6.805968 6.128892 8.070801 7.506597 8.388026 33 H 5.681885 5.028255 6.800027 6.262229 7.061155 34 H 6.904750 6.470459 8.150490 7.784982 8.550256 35 H 6.208897 4.585724 7.135242 5.771998 6.957922 36 H 7.676714 6.280619 8.720274 7.515213 8.659471 37 H 6.527548 5.435694 7.597216 6.678426 7.672764 38 H 6.895583 5.340655 7.772000 6.426576 7.576357 39 H 8.738448 6.994508 9.633857 8.078560 9.349426 40 H 11.136436 10.261234 12.377629 11.593741 12.598171 41 H 11.167044 9.469949 12.107103 10.555580 11.838088 42 H 9.192305 8.679892 10.365220 9.912370 10.703745 43 H 2.909832 4.317965 4.244123 5.313480 5.293995 44 H 9.827564 8.562009 10.619672 9.456000 10.456947 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390923 1.084863 3.872882 2.151357 3.404638 47 H 2.148498 3.873260 1.085126 3.405411 2.156094 48 H 3.870434 2.148661 3.405347 1.085259 2.154699 31 32 33 34 35 31 C 0.000000 32 H 9.783883 0.000000 33 H 8.380279 3.332843 0.000000 34 H 9.920665 2.584791 1.778015 0.000000 35 H 8.192142 3.060971 4.229586 4.693582 0.000000 36 H 9.928382 2.507233 4.721795 4.534490 1.774433 37 H 8.966925 2.494078 4.893875 4.846991 1.771478 38 H 8.752847 4.029573 2.530175 3.481950 3.435351 39 H 10.502753 4.265198 4.499874 4.658866 3.436684 40 H 13.955008 4.532550 6.140697 4.716368 6.500010 41 H 12.985087 5.765338 6.577585 6.222564 5.505517 42 H 12.007914 4.691681 3.661281 2.551102 6.698987 43 H 6.624244 5.163918 4.560425 5.123434 5.945210 44 H 11.489096 6.871956 4.779019 5.185003 7.107947 45 H 4.583758 6.837348 5.824336 6.855574 6.700609 46 H 4.602247 5.552929 4.601236 6.023843 3.677746 47 H 2.670341 8.953002 7.659824 8.960647 8.171585 48 H 2.672289 8.036032 6.797441 8.364081 5.964774 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939791 4.787702 0.000000 39 H 3.038750 4.594890 2.424414 0.000000 40 H 5.031192 6.238583 6.008744 4.951956 0.000000 41 H 4.445115 6.215389 4.761334 2.507167 4.296900 42 H 6.203446 7.000747 4.557456 5.314268 4.187876 43 H 6.859622 5.707578 6.547979 8.248382 9.326258 44 H 7.130892 8.289246 3.761427 4.620300 6.629572 45 H 8.014137 6.791969 7.371863 9.223485 11.154013 46 H 5.411062 4.760339 4.497385 5.995885 9.516040 47 H 9.723189 8.540035 8.778387 10.683613 13.273433 48 H 7.736591 7.048974 6.570468 8.079617 11.952462 41 42 43 44 45 41 H 0.000000 42 H 6.095998 0.000000 43 H 10.412428 7.442623 0.000000 44 H 5.535103 4.159675 9.261946 0.000000 45 H 11.589543 9.141061 2.237202 10.188735 0.000000 46 H 8.462107 8.171986 4.788138 7.875237 4.292682 47 H 13.152595 11.147086 4.694604 11.507057 2.460853 48 H 10.518081 10.390224 6.337949 9.536892 4.956746 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487992 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910858 0.0614868 0.0598792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1416815671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1371805770 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001129 -0.000004521 -0.000001877 2 9 -0.000000875 -0.000002861 -0.000003027 3 9 0.000000595 0.000002716 -0.000004574 4 8 0.000000483 0.000001981 0.000000312 5 7 -0.000000425 -0.000001453 0.000002618 6 7 -0.000000274 -0.000000491 -0.000000819 7 7 0.000000225 0.000000589 0.000004158 8 7 -0.000000076 -0.000001169 0.000004346 9 7 0.000000772 0.000002495 0.000005409 10 6 0.000000233 0.000000165 -0.000000672 11 6 -0.000000120 -0.000000407 -0.000002791 12 6 -0.000000477 -0.000001602 0.000001091 13 6 0.000000092 0.000000801 -0.000001832 14 6 0.000000376 0.000001695 -0.000004331 15 6 -0.000000516 -0.000001453 -0.000002095 16 6 -0.000000218 -0.000000701 -0.000002848 17 6 0.000000770 0.000003146 -0.000001731 18 6 -0.000000342 -0.000001949 -0.000000085 19 6 -0.000000127 -0.000000113 -0.000003820 20 6 0.000000944 0.000003782 -0.000002627 21 6 -0.000000457 -0.000002442 0.000002843 22 6 -0.000001304 -0.000004156 -0.000000704 23 6 0.000000491 0.000002107 -0.000003628 24 6 -0.000000275 -0.000001033 0.000001053 25 6 0.000000101 0.000000475 0.000004947 26 6 -0.000000633 -0.000002412 0.000001671 27 6 0.000000381 0.000001320 0.000001520 28 6 -0.000000320 -0.000001529 0.000002866 29 6 0.000000599 0.000002222 0.000002649 30 6 0.000000228 0.000000801 0.000003271 31 6 0.000000739 0.000001840 0.000004371 32 1 -0.000000538 -0.000001679 -0.000003889 33 1 -0.000000461 -0.000001934 0.000001977 34 1 -0.000000883 -0.000003364 0.000000076 35 1 0.000000689 0.000002897 -0.000003259 36 1 0.000000486 0.000002482 -0.000004975 37 1 0.000000162 0.000001158 -0.000005759 38 1 0.000000698 0.000002303 0.000001866 39 1 0.000001173 0.000004400 -0.000000913 40 1 -0.000000468 -0.000001409 -0.000004616 41 1 0.000001389 0.000005524 -0.000002566 42 1 -0.000001000 -0.000003927 0.000001847 43 1 -0.000001460 -0.000005651 -0.000000332 44 1 0.000000613 0.000001736 0.000006284 45 1 -0.000001079 -0.000004204 0.000001261 46 1 0.000000646 0.000002377 0.000001039 47 1 -0.000000573 -0.000002584 0.000003271 48 1 0.000001145 0.000004030 0.000003024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000002361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 Search for a local minimum. Step number 20 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 1.50D-11 DEPred=-4.45D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00165 0.00192 0.00244 0.00461 0.00555 Eigenvalues --- 0.00813 0.00965 0.01297 0.01463 0.01523 Eigenvalues --- 0.01654 0.01820 0.01948 0.02016 0.02045 Eigenvalues --- 0.02080 0.02120 0.02130 0.02171 0.02173 Eigenvalues --- 0.02177 0.02191 0.02208 0.02213 0.02233 Eigenvalues --- 0.02240 0.02258 0.02268 0.02275 0.02407 Eigenvalues --- 0.02468 0.02632 0.03008 0.03098 0.04111 Eigenvalues --- 0.04761 0.04874 0.05103 0.05280 0.05497 Eigenvalues --- 0.05636 0.05750 0.05910 0.06453 0.06786 Eigenvalues --- 0.07657 0.08099 0.08155 0.09323 0.12381 Eigenvalues --- 0.14951 0.15224 0.15989 0.15998 0.16000 Eigenvalues --- 0.16001 0.16006 0.16011 0.16012 0.16014 Eigenvalues --- 0.16022 0.16056 0.16073 0.16386 0.17293 Eigenvalues --- 0.18257 0.19019 0.19997 0.21704 0.22094 Eigenvalues --- 0.22407 0.22976 0.23499 0.23602 0.23661 Eigenvalues --- 0.24013 0.24495 0.24763 0.24905 0.24977 Eigenvalues --- 0.25074 0.25407 0.25472 0.25849 0.26152 Eigenvalues --- 0.27935 0.28419 0.28965 0.29940 0.30577 Eigenvalues --- 0.31681 0.33041 0.33737 0.34211 0.34428 Eigenvalues --- 0.34517 0.34544 0.34696 0.34869 0.35247 Eigenvalues --- 0.35369 0.35396 0.35421 0.35585 0.35671 Eigenvalues --- 0.35686 0.35874 0.35907 0.36007 0.36929 Eigenvalues --- 0.37201 0.40340 0.41496 0.42221 0.42993 Eigenvalues --- 0.43081 0.44678 0.45214 0.45395 0.45589 Eigenvalues --- 0.46696 0.47047 0.47188 0.47483 0.47618 Eigenvalues --- 0.48048 0.48347 0.48733 0.49151 0.50832 Eigenvalues --- 0.53097 0.53542 0.54978 0.57313 0.58132 Eigenvalues --- 0.60729 0.64442 1.22376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.60898103D-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= 1.65006013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000275 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 3.32492 0.00000 0.00000 0.00000 0.00000 3.32492 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.56928 -0.00000 0.00000 0.00000 0.00000 2.56928 R4 2.53326 0.00000 0.00000 0.00000 0.00000 2.53326 R5 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R6 1.84063 0.00000 0.00000 0.00000 0.00000 1.84063 R7 2.57056 0.00000 0.00000 0.00000 0.00000 2.57056 R8 2.73470 -0.00000 0.00000 -0.00000 -0.00000 2.73470 R9 2.54751 -0.00000 0.00000 -0.00000 -0.00000 2.54751 R10 2.45355 -0.00000 0.00000 -0.00000 -0.00000 2.45355 R11 2.60098 0.00000 0.00000 -0.00000 -0.00000 2.60098 R12 2.51066 0.00000 0.00000 0.00000 0.00000 2.51066 R13 2.49828 0.00000 0.00000 0.00000 0.00000 2.49828 R14 2.55922 -0.00000 0.00000 -0.00000 -0.00000 2.55922 R15 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 R16 2.94654 -0.00000 0.00000 -0.00000 -0.00000 2.94654 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R19 2.88136 -0.00000 0.00000 0.00000 0.00000 2.88136 R20 2.83493 -0.00000 0.00000 0.00000 0.00000 2.83493 R21 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 R22 2.06794 0.00000 0.00000 -0.00000 -0.00000 2.06794 R23 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R24 2.63475 0.00000 0.00000 -0.00000 -0.00000 2.63475 R25 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R30 2.62763 0.00000 0.00000 -0.00000 -0.00000 2.62763 R31 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R32 2.60147 -0.00000 0.00000 0.00000 0.00000 2.60147 R33 2.76620 0.00000 0.00000 0.00000 0.00000 2.76620 R34 2.62266 -0.00000 0.00000 -0.00000 -0.00000 2.62266 R35 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R36 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R37 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R38 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R39 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R40 2.65156 0.00000 0.00000 0.00000 0.00000 2.65156 R41 2.65163 0.00000 0.00000 0.00000 0.00000 2.65163 R42 2.04250 0.00000 0.00000 -0.00000 -0.00000 2.04250 R43 2.61471 0.00000 0.00000 0.00000 0.00000 2.61471 R44 2.05297 -0.00000 0.00000 0.00000 0.00000 2.05297 R45 2.61675 0.00000 0.00000 0.00000 0.00000 2.61675 R46 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R47 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R48 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R49 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R50 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R51 2.69288 0.00000 0.00000 0.00000 0.00000 2.69288 A1 1.55431 -0.00000 0.00000 -0.00000 -0.00000 1.55431 A2 1.86632 0.00000 0.00000 0.00000 0.00000 1.86632 A3 2.08929 0.00000 0.00000 0.00000 0.00000 2.08929 A4 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A5 2.27148 -0.00000 0.00000 0.00000 0.00000 2.27148 A6 1.95441 0.00000 0.00000 0.00000 0.00000 1.95441 A7 1.77779 0.00000 0.00000 0.00000 0.00000 1.77779 A8 1.78317 0.00000 0.00000 0.00000 0.00000 1.78317 A9 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A11 1.93425 -0.00000 0.00000 -0.00000 -0.00000 1.93425 A12 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A13 1.91137 0.00000 0.00000 -0.00000 -0.00000 1.91137 A14 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A15 1.93470 -0.00000 0.00000 -0.00000 -0.00000 1.93470 A16 1.95305 0.00000 0.00000 -0.00000 -0.00000 1.95305 A17 1.85040 0.00000 0.00000 0.00000 0.00000 1.85040 A18 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A19 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A20 1.88075 -0.00000 0.00000 0.00000 0.00000 1.88075 A21 1.93548 0.00000 0.00000 0.00000 0.00000 1.93548 A22 1.90248 -0.00000 0.00000 -0.00000 -0.00000 1.90248 A23 1.87732 -0.00000 0.00000 0.00000 0.00000 1.87732 A24 1.89089 -0.00000 0.00000 0.00000 0.00000 1.89089 A25 1.95655 -0.00000 0.00000 -0.00000 -0.00000 1.95655 A26 1.90034 0.00000 0.00000 -0.00000 -0.00000 1.90034 A27 2.14459 0.00000 0.00000 0.00000 0.00000 2.14459 A28 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A29 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A30 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A31 1.93312 -0.00000 0.00000 -0.00000 -0.00000 1.93312 A32 1.92901 -0.00000 0.00000 -0.00000 -0.00000 1.92901 A33 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A34 1.89340 0.00000 0.00000 0.00000 0.00000 1.89340 A35 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A38 2.18289 -0.00000 0.00000 0.00000 0.00000 2.18289 A39 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A40 2.04447 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.24757 A60 2.06977 0.00000 0.00000 0.00000 0.00000 2.06977 A61 2.08628 -0.00000 0.00000 -0.00000 -0.00000 2.08628 A62 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A63 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A64 2.08710 0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.07058 -0.00000 0.00000 -0.00000 -0.00000 2.07058 A66 2.01924 -0.00000 0.00000 -0.00000 -0.00000 2.01924 A67 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A68 2.14967 0.00000 0.00000 0.00000 0.00000 2.14967 A69 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A70 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A71 2.07665 -0.00000 0.00000 -0.00000 -0.00000 2.07665 A72 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A73 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A74 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A75 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A76 2.10312 0.00000 0.00000 0.00000 0.00000 2.10312 A77 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A78 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A79 2.10160 0.00000 0.00000 -0.00000 -0.00000 2.10160 A80 2.08465 -0.00000 0.00000 0.00000 0.00000 2.08465 A81 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A82 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A83 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D2 -3.11706 0.00000 0.00000 -0.00000 -0.00000 -3.11706 D3 -0.00663 -0.00000 0.00000 -0.00000 -0.00000 -0.00663 D4 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D5 -2.84600 0.00000 0.00000 0.00000 0.00000 -2.84600 D6 -0.77220 0.00000 0.00000 0.00001 0.00001 -0.77220 D7 1.35613 0.00000 0.00000 0.00000 0.00000 1.35614 D8 3.00827 0.00000 0.00000 0.00000 0.00000 3.00827 D9 0.01754 -0.00000 0.00000 -0.00000 -0.00000 0.01754 D10 -1.03117 -0.00000 0.00000 -0.00001 -0.00001 -1.03117 D11 1.04908 -0.00000 0.00000 -0.00000 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-3.14100 D30 -0.90947 0.00000 0.00000 0.00000 0.00000 -0.90946 D31 1.25182 0.00000 0.00000 0.00000 0.00000 1.25182 D32 -2.98543 0.00000 0.00000 0.00000 0.00000 -2.98543 D33 -2.96842 -0.00000 0.00000 -0.00000 -0.00000 -2.96842 D34 -0.80714 -0.00000 0.00000 -0.00000 -0.00000 -0.80714 D35 1.23880 -0.00000 0.00000 -0.00000 -0.00000 1.23880 D36 1.18635 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.93556 -0.00000 0.00000 -0.00000 -0.00000 -2.93556 D38 -0.88962 -0.00000 0.00000 0.00000 0.00000 -0.88962 D39 1.28503 0.00000 0.00000 -0.00000 -0.00000 1.28503 D40 -0.80217 -0.00000 0.00000 -0.00000 -0.00000 -0.80217 D41 -2.89955 0.00000 0.00000 -0.00000 -0.00000 -2.89955 D42 -2.96048 0.00000 0.00000 -0.00000 -0.00000 -2.96048 D43 1.23550 -0.00000 0.00000 -0.00000 -0.00000 1.23550 D44 -0.86188 0.00000 0.00000 -0.00000 -0.00000 -0.86188 D45 -0.84450 0.00000 0.00000 -0.00000 -0.00000 -0.84451 D46 -2.93171 -0.00000 0.00000 -0.00000 -0.00000 -2.93171 D47 1.25409 0.00000 0.00000 -0.00000 -0.00000 1.25409 D48 -3.03805 -0.00000 0.00000 -0.00000 -0.00000 -3.03805 D49 0.10078 -0.00000 0.00000 -0.00000 -0.00000 0.10078 D50 1.19252 0.00000 0.00000 -0.00000 -0.00000 1.19251 D51 -1.95183 0.00000 0.00000 -0.00000 -0.00000 -1.95184 D52 -0.92944 0.00000 0.00000 -0.00000 -0.00000 -0.92944 D53 2.20940 0.00000 0.00000 -0.00000 -0.00000 2.20940 D54 1.12041 0.00000 0.00000 0.00000 0.00000 1.12041 D55 -0.97608 0.00000 0.00000 0.00000 0.00000 -0.97608 D56 -3.07324 0.00000 0.00000 0.00000 0.00000 -3.07324 D57 -1.05495 0.00000 0.00000 0.00000 0.00000 -1.05494 D58 3.13174 0.00000 0.00000 0.00000 0.00000 3.13175 D59 1.03459 0.00000 0.00000 0.00000 0.00000 1.03459 D60 -3.12557 -0.00000 0.00000 0.00000 0.00000 -3.12556 D61 1.06113 -0.00000 0.00000 0.00000 0.00000 1.06113 D62 -1.03603 0.00000 0.00000 0.00000 0.00000 -1.03603 D63 1.80436 0.00000 0.00000 0.00000 0.00000 1.80436 D64 -1.31770 0.00000 0.00000 0.00000 0.00000 -1.31770 D65 -2.31398 -0.00000 0.00000 0.00000 0.00000 -2.31398 D66 0.84715 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0.00000 -0.00000 -0.00000 -0.00730 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D88 -0.00485 -0.00000 0.00000 0.00000 0.00000 -0.00485 D89 -3.07594 -0.00000 0.00000 0.00000 0.00000 -3.07594 D90 0.06741 -0.00000 0.00000 0.00000 0.00000 0.06741 D91 0.06969 0.00000 0.00000 0.00000 0.00000 0.06969 D92 -3.07014 0.00000 0.00000 0.00000 0.00000 -3.07014 D93 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D96 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D97 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D100 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D101 -3.13838 -0.00000 0.00000 0.00000 0.00000 -3.13838 D102 0.00939 -0.00000 0.00000 0.00000 0.00000 0.00939 D103 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D104 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D105 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D107 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D108 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D109 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D110 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D113 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D114 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D115 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D116 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D117 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D119 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D120 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D121 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D124 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.821430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730863 -1.534683 2.594436 2 9 0 -3.553972 -0.958604 1.754158 3 9 0 -6.968292 -0.968293 -1.457296 4 8 0 -0.806739 0.324175 -1.242198 5 7 0 -2.179169 1.995271 0.817347 6 7 0 1.579170 -1.054155 0.211637 7 7 0 -1.962192 2.760219 -0.286349 8 7 0 -3.823827 3.453645 0.814970 9 7 0 8.723771 0.738509 -1.710627 10 6 0 -1.513730 -0.180209 -0.133322 11 6 0 -0.856693 -1.544533 0.238374 12 6 0 -1.372952 0.814585 1.041416 13 6 0 -2.986638 -0.400615 -0.481967 14 6 0 -0.766547 -2.453884 -0.982208 15 6 0 0.496960 -1.363077 0.859047 16 6 0 -3.939584 -0.779088 0.462803 17 6 0 -3.447637 -0.224860 -1.788353 18 6 0 2.662805 -0.926883 1.050658 19 6 0 -5.278871 -0.974963 0.170455 20 6 0 -4.780904 -0.412391 -2.135730 21 6 0 -3.297683 2.415309 1.441707 22 6 0 2.386149 -1.148456 2.380887 23 6 0 -5.677612 -0.784500 -1.145167 24 6 0 3.964309 -0.576063 0.479909 25 6 0 -2.976905 3.615930 -0.229280 26 6 0 5.122764 -0.507052 1.268597 27 6 0 4.066875 -0.297371 -0.891487 28 6 0 6.344019 -0.170040 0.712332 29 6 0 5.284697 0.040298 -1.457487 30 6 0 6.437394 0.107905 -0.660676 31 6 0 7.693335 0.454396 -1.237921 32 1 0 -1.511457 -2.000794 0.991030 33 1 0 -0.322091 1.109998 1.118404 34 1 0 -1.687084 0.376553 1.990292 35 1 0 -0.103436 -2.011878 -1.726854 36 1 0 -1.752438 -2.597223 -1.432277 37 1 0 -0.369693 -3.432314 -0.702353 38 1 0 -1.020952 1.272069 -1.307933 39 1 0 -2.720781 0.060973 -2.541472 40 1 0 -5.983189 -1.262474 0.940920 41 1 0 -5.129145 -0.273989 -3.152593 42 1 0 -3.673299 1.939381 2.337631 43 1 0 3.057198 -1.110486 3.227277 44 1 0 -3.097163 4.390674 -0.973280 45 1 0 5.070754 -0.725325 2.331557 46 1 0 3.169424 -0.349901 -1.498734 47 1 0 7.235322 -0.120450 1.329276 48 1 0 5.356461 0.255478 -2.518776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404288 0.000000 3 F 8.718619 4.687335 0.000000 4 O 4.532035 4.262741 6.299323 0.000000 5 N 4.907842 3.390144 6.073912 2.986277 0.000000 6 N 2.574541 5.360751 8.709295 3.115444 4.877601 7 N 5.830750 4.530681 6.350901 2.860599 1.360283 8 N 6.985351 4.519163 5.882549 4.809193 2.198127 9 N 9.358822 12.869651 15.786646 9.551007 11.262513 10 C 3.783314 2.886359 5.668000 1.408490 2.465623 11 C 2.841031 3.149005 6.368594 2.384671 3.822874 12 C 3.515248 2.899836 6.382010 2.403330 1.447139 13 C 4.956832 2.373494 4.138489 2.419758 2.842621 14 C 3.984915 4.182499 6.394867 2.790487 5.002887 15 C 1.759470 4.168318 7.826320 2.993606 4.294404 16 C 5.189206 1.359603 3.591052 3.733488 3.304819 17 C 6.195510 3.619264 3.613489 2.752102 3.650708 18 C 2.546580 6.256535 9.952365 4.342819 5.660223 19 C 6.504296 2.341721 2.346009 4.866550 4.341534 20 C 7.349393 4.115208 2.356686 4.139434 4.613732 21 C 5.758507 3.398028 5.772897 4.216751 1.348084 22 C 1.713111 5.976109 10.112847 5.048755 5.759323 23 C 7.457611 3.598089 1.340544 4.996396 4.880337 24 C 3.980622 7.635091 11.109832 5.151600 6.668429 25 C 6.946203 5.019302 6.201153 4.070783 2.087665 26 C 4.701348 8.702036 12.403100 6.492615 7.731977 27 C 4.981122 8.094071 11.070013 4.925590 6.869453 28 C 6.075532 9.983861 13.511555 7.429521 8.794563 29 C 6.295717 9.456984 12.294429 6.101847 8.044009 30 C 6.771879 10.334228 13.472388 7.270654 8.943817 31 C 8.192643 11.723951 14.732123 8.501073 10.201213 32 H 2.795741 2.416691 6.069383 3.299912 4.055187 33 H 3.206512 3.889518 7.424656 2.534728 2.079203 34 H 3.140745 2.307309 6.448692 3.350634 2.058688 35 H 4.426886 5.013286 6.948955 2.487302 5.180624 36 H 4.848731 4.010482 5.464355 3.076530 5.131657 37 H 3.959930 4.721581 7.083985 3.820164 5.919660 38 H 5.116170 4.557246 6.357073 0.974018 2.526125 39 H 6.390424 4.492904 4.502907 2.328292 3.913632 40 H 6.920022 2.579687 2.609293 5.837730 5.009864 41 H 8.304059 5.198661 2.595872 4.763465 5.441721 42 H 5.615311 2.958546 5.806291 4.862225 2.132325 43 H 2.447910 6.775007 11.066882 6.079841 6.547750 44 H 7.905204 6.021824 6.628608 4.674909 3.128421 45 H 4.422535 8.647179 12.623512 6.958312 7.890238 46 H 4.909616 7.493723 10.156643 4.041047 6.282635 47 H 6.775594 10.830138 14.499188 8.454876 9.662866 48 H 7.123607 9.956294 12.430764 6.294395 8.422726 6 7 8 9 10 6 N 0.000000 7 N 5.228640 0.000000 8 N 7.062340 2.271438 0.000000 9 N 7.612757 10.968395 13.084068 0.000000 10 C 3.232462 2.978364 4.409161 10.398960 0.000000 11 C 2.484877 4.475304 5.841073 10.039729 1.559242 12 C 3.591065 2.428097 3.608698 10.465340 1.545783 13 C 4.664204 3.328456 4.151897 11.829661 1.529572 14 C 2.981089 5.394502 6.890261 10.039328 2.539386 15 C 1.298365 4.935678 6.470854 8.871320 2.535122 16 C 5.531310 4.122863 4.248935 12.937830 2.568810 17 C 5.473251 3.656947 4.522191 12.209721 2.545804 18 C 1.376379 6.064066 7.830771 6.865387 4.404858 19 C 6.858621 5.016035 4.705860 14.231951 3.860078 20 C 6.809738 4.629341 4.956698 13.560292 3.839006 21 C 6.110151 2.211036 1.322033 12.540503 3.521352 22 C 2.316410 6.426504 7.886396 7.776025 4.740022 23 C 7.387456 5.206433 5.023995 14.492727 4.327460 24 C 2.447332 6.844074 8.775300 5.401761 5.526452 25 C 6.539260 1.328586 1.354279 12.140006 4.069492 26 C 3.738121 7.955471 9.794611 4.836781 6.790822 27 C 2.824585 6.787098 8.901983 4.840529 5.633089 28 C 4.871975 8.864363 10.794755 3.515595 7.903130 29 C 4.208888 7.828598 9.989005 3.518353 6.929693 30 C 5.070864 8.816345 10.893309 2.593758 7.973800 31 C 6.462194 9.972537 12.077039 1.168748 9.294778 32 H 3.324989 4.949960 5.926969 10.934470 2.139791 33 H 3.020029 2.717810 4.224561 9.485201 2.156724 34 H 3.984841 3.307664 3.926264 11.055032 2.202221 35 H 2.739734 5.320050 7.083369 9.245781 2.807718 36 H 4.022825 5.482638 6.778921 10.997979 2.754309 37 H 3.207661 6.407540 7.851735 10.055022 3.494110 38 H 3.805397 2.035720 4.137886 9.767624 1.931748 39 H 5.226155 3.598189 4.898228 11.494656 2.704501 40 H 7.600297 5.818647 5.188495 15.077443 4.722431 41 H 7.545078 5.239405 5.598273 13.964516 4.711265 42 H 6.408552 3.238353 2.152708 13.096481 3.906662 43 H 3.358843 7.247220 8.602268 7.740267 5.749124 44 H 7.274495 2.102004 2.145671 12.394211 4.909762 45 H 4.097968 8.274344 9.943712 5.641507 7.051823 46 H 2.439313 6.121781 8.290099 5.663948 4.881093 47 H 5.840632 9.772551 11.633720 3.492034 8.870664 48 H 4.841304 8.051096 10.277151 3.496455 7.285584 11 12 13 14 15 11 C 0.000000 12 C 2.544964 0.000000 13 C 2.522718 2.530097 0.000000 14 C 1.524750 3.891744 3.065119 0.000000 15 C 1.500179 2.876115 3.854880 2.485262 0.000000 16 C 3.184414 3.076067 1.394251 3.867965 4.492323 17 C 3.544313 3.659558 1.396444 3.578639 4.885090 18 C 3.664445 4.395467 5.877253 4.269043 2.217626 19 C 4.459224 4.383750 2.451502 4.886399 5.829666 20 C 4.724145 4.818077 2.440177 4.649018 6.142339 21 C 4.804872 2.535180 3.424426 5.999254 5.386557 22 C 3.906823 4.447309 6.133681 4.791038 2.435385 23 C 5.072780 5.086091 2.797953 5.189601 6.517435 24 C 4.923244 5.543965 7.019377 5.295753 3.575703 25 C 5.598605 3.469131 4.024497 6.503478 6.167876 26 C 6.155618 6.632697 8.296879 6.598505 4.722137 27 C 5.203222 5.879139 7.066146 5.293463 4.116357 28 C 7.346027 7.786490 9.409606 7.658169 5.969336 29 C 6.565387 7.153204 8.340325 6.562346 5.500747 30 C 7.532765 8.024838 9.439434 7.652641 6.305720 31 C 8.903827 9.355355 10.740779 8.949474 7.712865 32 H 1.096988 2.819235 2.628013 2.157278 2.111360 33 H 2.847242 1.094306 3.455857 4.160692 2.618054 34 H 2.729348 1.091292 2.899120 4.206485 3.012653 35 H 2.155905 4.154983 3.529698 1.090681 2.732819 36 H 2.168315 4.231265 2.692847 1.093201 3.439923 37 H 2.164683 4.699299 4.011006 1.092309 2.733276 38 H 3.217342 2.419223 2.709984 3.748805 3.734146 39 H 3.712145 3.901495 2.127276 3.546102 4.893394 40 H 5.182093 5.057525 3.427350 5.686056 6.481446 41 H 5.600606 5.734431 3.426167 5.338050 6.995172 42 H 4.947505 2.870006 3.727897 6.226661 5.521186 43 H 4.943731 5.301897 7.126735 5.843415 3.496732 44 H 6.458676 4.452001 4.817682 7.230479 7.027147 45 H 6.339332 6.749602 8.540662 6.931308 4.847123 46 H 4.544700 5.333064 6.239670 4.492818 3.705094 47 H 8.288473 8.663690 10.384968 8.649727 6.868097 48 H 7.031728 7.633647 8.613150 6.869710 6.135484 16 17 18 19 20 16 C 0.000000 17 C 2.369997 0.000000 18 C 6.630155 6.774240 0.000000 19 C 1.384747 2.784421 7.990449 0.000000 20 C 2.755841 1.390481 8.113358 2.425479 0.000000 21 C 3.402126 4.174478 6.844748 4.127364 4.795194 22 C 6.620451 7.229707 1.376641 7.979263 8.503427 23 C 2.367771 2.387399 8.625803 1.387852 1.386999 24 C 7.906519 7.759208 1.463811 9.256957 9.129464 25 C 4.552133 4.171807 7.354027 5.151227 4.807945 26 C 9.102168 9.103645 2.505026 10.469903 10.472872 27 C 8.134466 7.568192 2.477827 9.430261 8.935579 28 C 10.304644 10.106086 3.773409 11.663323 11.486257 29 C 9.457603 8.742622 3.755070 10.736383 10.098577 30 C 10.475239 9.954709 4.271648 11.795518 11.326814 31 C 11.821114 11.175223 5.696644 13.126488 12.536507 32 H 2.769005 3.824619 4.310604 3.989872 4.794678 33 H 4.133366 4.472150 3.614287 5.460342 5.726087 34 H 2.956769 4.211818 4.637175 4.247274 5.217108 35 H 4.585891 3.792215 4.067416 5.608930 4.960267 36 H 3.417681 2.937447 5.333795 4.199548 3.799992 37 H 4.597969 4.576123 4.306539 5.558812 5.534735 38 H 3.982607 2.891436 4.895754 5.036333 4.202367 39 H 3.349157 1.084992 6.546927 3.869307 2.152395 40 H 2.153736 3.867117 8.653200 1.082748 3.410851 41 H 3.839436 2.165880 8.877392 3.399475 1.083715 42 H 3.313000 4.664613 7.072339 3.970884 5.173836 43 H 7.530411 8.261583 2.219667 8.879897 9.522868 44 H 5.431248 4.700036 8.096293 5.904070 5.220700 45 H 9.202245 9.475606 2.734875 10.575793 10.821725 46 H 7.387138 6.624576 2.662512 8.634267 7.976050 47 H 11.227782 11.129067 4.651438 12.596749 12.509244 48 H 9.817158 8.847395 4.625432 11.038851 10.166560 21 22 23 24 25 21 C 0.000000 22 C 6.774100 0.000000 23 C 4.753394 8.808506 0.000000 24 C 7.912641 2.536127 9.780131 0.000000 25 C 2.082448 7.633786 5.243706 8.139792 0.000000 26 C 8.914824 3.022854 11.070292 1.403143 9.211257 27 C 8.187744 3.775926 9.759953 1.403180 8.085003 28 C 10.008918 4.405236 12.179798 2.425262 10.104446 29 C 9.365002 4.954577 10.997730 2.424217 9.085577 30 C 10.223300 5.219399 12.157487 2.808005 10.055912 31 C 11.481640 6.620507 13.428540 4.233015 11.174375 32 H 4.784943 4.224869 4.837309 5.681120 5.931635 33 H 3.265350 3.745536 6.115103 4.650129 3.891528 34 H 2.655466 4.366858 5.206099 5.926802 4.133244 35 H 6.312129 4.880273 5.737269 4.845402 6.493980 36 H 5.981056 5.810942 4.333058 6.357888 6.445913 37 H 6.882210 4.724092 5.948194 5.323485 7.529881 38 H 3.748470 5.574466 5.093177 5.609349 3.237736 39 H 4.662770 7.195351 3.377475 7.363762 4.248476 40 H 4.581355 8.493075 2.161851 9.981804 5.848584 41 H 5.629758 9.373567 2.142708 9.796797 5.320655 42 H 1.081792 6.800994 4.854553 8.252978 3.144012 43 H 7.483582 1.080798 9.773507 2.942191 8.408162 44 H 3.126410 8.485229 5.785386 8.754692 1.080845 45 H 8.982547 2.718193 11.296835 2.162197 9.495746 46 H 7.623388 4.037656 8.864758 2.144299 7.424061 47 H 10.834524 5.067263 13.164638 3.410063 10.985409 48 H 9.759329 5.899193 11.167772 3.409055 9.272509 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716833 3.719728 2.452358 2.453818 1.425010 32 H 6.805968 6.128892 8.070802 7.506597 8.388026 33 H 5.681888 5.028257 6.800030 6.262232 7.061158 34 H 6.904755 6.470462 8.150495 7.784985 8.550260 35 H 6.208897 4.585724 7.135241 5.771998 6.957922 36 H 7.676714 6.280619 8.720274 7.515212 8.659471 37 H 6.527549 5.435695 7.597216 6.678427 7.672765 38 H 6.895580 5.340651 7.771998 6.426573 7.576355 39 H 8.738449 6.994508 9.633858 8.078560 9.349426 40 H 11.136437 10.261234 12.377630 11.593741 12.598172 41 H 11.167045 9.469949 12.107104 10.555580 11.838088 42 H 9.192311 8.679894 10.365226 9.912373 10.703750 43 H 2.909832 4.317965 4.244123 5.313480 5.293994 44 H 9.827560 8.562004 10.619667 9.455994 10.456941 45 H 1.086384 3.402782 2.133409 3.871537 3.393440 46 H 3.390923 1.084863 3.872882 2.151357 3.404638 47 H 2.148498 3.873260 1.085127 3.405411 2.156094 48 H 3.870434 2.148661 3.405348 1.085259 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783883 0.000000 33 H 8.380282 3.332843 0.000000 34 H 9.920669 2.584792 1.778015 0.000000 35 H 8.192142 3.060971 4.229587 4.693583 0.000000 36 H 9.928382 2.507233 4.721795 4.534489 1.774433 37 H 8.966926 2.494077 4.893876 4.846992 1.771479 38 H 8.752844 4.029573 2.530176 3.481950 3.435350 39 H 10.502754 4.265199 4.499874 4.658864 3.436686 40 H 13.955009 4.532550 6.140696 4.716366 6.500009 41 H 12.985088 5.765340 6.577584 6.222561 5.505520 42 H 12.007918 4.691682 3.661282 2.551103 6.698986 43 H 6.624244 5.163919 4.560425 5.123439 5.945210 44 H 11.489089 6.871961 4.779018 5.185003 7.107950 45 H 4.583758 6.837348 5.824338 6.855579 6.700608 46 H 4.602248 5.552929 4.601238 6.023845 3.677746 47 H 2.670341 8.953002 7.659827 8.960652 8.171584 48 H 2.672290 8.036032 6.797443 8.364083 5.964773 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939790 4.787701 0.000000 39 H 3.038751 4.594892 2.424415 0.000000 40 H 5.031190 6.238581 6.008747 4.951956 0.000000 41 H 4.445116 6.215391 4.761336 2.507167 4.296900 42 H 6.203442 7.000745 4.557454 5.314259 4.187872 43 H 6.859623 5.707579 6.547977 8.248383 9.326260 44 H 7.130895 8.289249 3.761429 4.620303 6.629585 45 H 8.014137 6.791970 7.371862 9.223486 11.154015 46 H 5.411062 4.760341 4.497381 5.995885 9.516040 47 H 9.723189 8.540036 8.778385 10.683613 13.273434 48 H 7.736590 7.048975 6.570464 8.079616 11.952462 41 42 43 44 45 41 H 0.000000 42 H 6.095987 0.000000 43 H 10.412429 7.442630 0.000000 44 H 5.535110 4.159676 9.261943 0.000000 45 H 11.589545 9.141069 2.237201 10.188732 0.000000 46 H 8.462107 8.171986 4.788137 7.875231 4.292683 47 H 13.152596 11.147093 4.694603 11.507052 2.460853 48 H 10.518080 10.390225 6.337948 9.536885 4.956746 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487992 4.298714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910856 0.0614868 0.0598792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1413571671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1368561771 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001190 -0.000004460 -0.000001971 2 9 -0.000000803 -0.000002906 -0.000002932 3 9 0.000000616 0.000002711 -0.000004551 4 8 0.000000524 0.000002179 0.000000422 5 7 -0.000000337 -0.000001331 0.000002540 6 7 -0.000000216 -0.000000534 -0.000000954 7 7 0.000000186 0.000000423 0.000003936 8 7 -0.000000300 -0.000001382 0.000004313 9 7 0.000000756 0.000002486 0.000005421 10 6 -0.000000053 0.000000371 -0.000000778 11 6 -0.000000011 -0.000000441 -0.000002761 12 6 -0.000000442 -0.000001852 0.000000946 13 6 0.000000238 0.000000918 -0.000001902 14 6 0.000000383 0.000001701 -0.000004295 15 6 -0.000000514 -0.000001557 -0.000001967 16 6 -0.000000228 -0.000000644 -0.000002910 17 6 0.000000750 0.000003125 -0.000001696 18 6 -0.000000444 -0.000001889 -0.000000098 19 6 -0.000000196 -0.000000130 -0.000003846 20 6 0.000000955 0.000003768 -0.000002580 21 6 -0.000000525 -0.000002317 0.000002928 22 6 -0.000001167 -0.000004184 -0.000000747 23 6 0.000000506 0.000002143 -0.000003758 24 6 -0.000000193 -0.000000986 0.000001119 25 6 0.000000390 0.000000539 0.000005144 26 6 -0.000000521 -0.000002389 0.000001601 27 6 0.000000385 0.000001322 0.000001495 28 6 -0.000000366 -0.000001500 0.000002704 29 6 0.000000728 0.000002222 0.000002688 30 6 0.000000329 0.000000802 0.000003406 31 6 0.000000491 0.000001776 0.000004457 32 1 -0.000000566 -0.000001651 -0.000003819 33 1 -0.000000442 -0.000001930 0.000001951 34 1 -0.000000882 -0.000003358 0.000000108 35 1 0.000000669 0.000002884 -0.000003233 36 1 0.000000544 0.000002463 -0.000004973 37 1 0.000000164 0.000001156 -0.000005786 38 1 0.000000675 0.000002198 0.000001928 39 1 0.000001109 0.000004379 -0.000000866 40 1 -0.000000497 -0.000001416 -0.000004585 41 1 0.000001406 0.000005514 -0.000002529 42 1 -0.000001002 -0.000003889 0.000001870 43 1 -0.000001503 -0.000005683 -0.000000254 44 1 0.000000596 0.000001737 0.000006274 45 1 -0.000001097 -0.000004201 0.000001235 46 1 0.000000623 0.000002372 0.000001037 47 1 -0.000000666 -0.000002594 0.000003221 48 1 0.000001137 0.000004033 0.000003046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000002361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 21 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -1.05D-11 DEPred=-1.82D-12 R= 5.74D+00 Trust test= 5.74D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 1 -1 0 ITU= 0 Eigenvalues --- 0.00164 0.00191 0.00247 0.00459 0.00555 Eigenvalues --- 0.00752 0.00967 0.01243 0.01471 0.01522 Eigenvalues --- 0.01629 0.01821 0.01954 0.02012 0.02046 Eigenvalues --- 0.02081 0.02120 0.02130 0.02171 0.02174 Eigenvalues --- 0.02180 0.02191 0.02209 0.02214 0.02233 Eigenvalues --- 0.02240 0.02258 0.02268 0.02278 0.02400 Eigenvalues --- 0.02468 0.02769 0.03047 0.03088 0.04135 Eigenvalues --- 0.04755 0.04903 0.05108 0.05289 0.05513 Eigenvalues --- 0.05633 0.05750 0.05945 0.06372 0.06791 Eigenvalues --- 0.07607 0.08128 0.08365 0.09328 0.12481 Eigenvalues --- 0.15184 0.15223 0.15989 0.15998 0.16001 Eigenvalues --- 0.16004 0.16006 0.16010 0.16012 0.16013 Eigenvalues --- 0.16023 0.16057 0.16089 0.16406 0.17395 Eigenvalues --- 0.18426 0.19086 0.20132 0.21583 0.22097 Eigenvalues --- 0.22408 0.22974 0.23501 0.23615 0.23685 Eigenvalues --- 0.24044 0.24647 0.24745 0.24879 0.24999 Eigenvalues --- 0.25089 0.25347 0.25480 0.25859 0.26157 Eigenvalues --- 0.28039 0.28355 0.28995 0.30371 0.30419 Eigenvalues --- 0.31757 0.33049 0.33748 0.34234 0.34443 Eigenvalues --- 0.34528 0.34573 0.34790 0.34879 0.35258 Eigenvalues --- 0.35370 0.35394 0.35435 0.35580 0.35685 Eigenvalues --- 0.35733 0.35877 0.35914 0.36126 0.36878 Eigenvalues --- 0.37444 0.40317 0.41516 0.42363 0.43048 Eigenvalues --- 0.43354 0.45040 0.45205 0.45464 0.45622 Eigenvalues --- 0.46652 0.47065 0.47199 0.47526 0.47691 Eigenvalues --- 0.48057 0.48454 0.48872 0.48983 0.50841 Eigenvalues --- 0.53102 0.53621 0.54804 0.57329 0.57950 Eigenvalues --- 0.60783 0.64407 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.45560480D-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= 1.63613722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000216 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 3.32492 0.00000 0.00000 0.00000 0.00000 3.32492 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.56928 0.00000 0.00000 0.00000 0.00000 2.56928 R4 2.53326 -0.00000 0.00000 -0.00000 -0.00000 2.53326 R5 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R6 1.84063 -0.00000 0.00000 -0.00000 -0.00000 1.84063 R7 2.57056 -0.00000 0.00000 -0.00000 -0.00000 2.57056 R8 2.73470 -0.00000 0.00000 -0.00000 -0.00000 2.73470 R9 2.54751 0.00000 0.00000 -0.00000 -0.00000 2.54751 R10 2.45355 0.00000 0.00000 -0.00000 -0.00000 2.45355 R11 2.60098 0.00000 0.00000 0.00000 0.00000 2.60098 R12 2.51066 -0.00000 0.00000 -0.00000 -0.00000 2.51066 R13 2.49828 -0.00000 0.00000 -0.00000 -0.00000 2.49828 R14 2.55922 0.00000 0.00000 0.00000 0.00000 2.55922 R15 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 R16 2.94654 0.00000 0.00000 0.00000 0.00000 2.94654 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R19 2.88136 -0.00000 0.00000 -0.00000 -0.00000 2.88136 R20 2.83493 -0.00000 0.00000 -0.00000 -0.00000 2.83493 R21 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 R22 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R23 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R24 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R25 2.63890 -0.00000 0.00000 -0.00000 -0.00000 2.63890 R26 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R30 2.62763 -0.00000 0.00000 -0.00000 -0.00000 2.62763 R31 2.05034 -0.00000 0.00000 -0.00000 -0.00000 2.05034 R32 2.60147 -0.00000 0.00000 -0.00000 -0.00000 2.60147 R33 2.76620 -0.00000 0.00000 0.00000 0.00000 2.76620 R34 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R35 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R36 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R37 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R38 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R39 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R40 2.65156 -0.00000 0.00000 -0.00000 -0.00000 2.65156 R41 2.65163 0.00000 0.00000 0.00000 0.00000 2.65163 R42 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R43 2.61471 -0.00000 0.00000 -0.00000 -0.00000 2.61471 R44 2.05297 -0.00000 0.00000 -0.00000 -0.00000 2.05297 R45 2.61675 0.00000 0.00000 0.00000 0.00000 2.61675 R46 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R47 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R48 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R49 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R50 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R51 2.69288 -0.00000 0.00000 -0.00000 -0.00000 2.69288 A1 1.55431 -0.00000 0.00000 -0.00000 -0.00000 1.55431 A2 1.86632 0.00000 0.00000 0.00000 0.00000 1.86632 A3 2.08929 -0.00000 0.00000 -0.00000 -0.00000 2.08929 A4 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A5 2.27148 -0.00000 0.00000 0.00000 0.00000 2.27148 A6 1.95441 -0.00000 0.00000 -0.00000 -0.00000 1.95441 A7 1.77779 -0.00000 0.00000 -0.00000 -0.00000 1.77779 A8 1.78317 0.00000 0.00000 0.00000 0.00000 1.78317 A9 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A10 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A11 1.93425 -0.00000 0.00000 0.00000 0.00000 1.93425 A12 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A13 1.91137 0.00000 0.00000 0.00000 0.00000 1.91137 A14 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A15 1.93470 0.00000 0.00000 0.00000 0.00000 1.93470 A16 1.95305 0.00000 0.00000 0.00000 0.00000 1.95305 A17 1.85040 -0.00000 0.00000 -0.00000 -0.00000 1.85040 A18 1.92836 -0.00000 0.00000 0.00000 0.00000 1.92836 A19 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A20 1.88075 0.00000 0.00000 -0.00000 -0.00000 1.88075 A21 1.93548 -0.00000 0.00000 -0.00000 -0.00000 1.93548 A22 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A23 1.87732 0.00000 0.00000 0.00000 0.00000 1.87732 A24 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A25 1.95655 0.00000 0.00000 0.00000 0.00000 1.95655 A26 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90034 A27 2.14459 -0.00000 0.00000 -0.00000 -0.00000 2.14459 A28 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A29 2.02912 -0.00000 0.00000 -0.00000 -0.00000 2.02912 A30 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A31 1.93312 -0.00000 0.00000 -0.00000 -0.00000 1.93312 A32 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A33 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A34 1.89340 -0.00000 0.00000 0.00000 0.00000 1.89340 A35 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A36 1.98691 0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A38 2.18289 0.00000 0.00000 0.00000 0.00000 2.18289 A39 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A40 2.04447 0.00000 0.00000 0.00000 0.00000 2.04447 A41 2.16082 -0.00000 0.00000 -0.00000 -0.00000 2.16082 A42 2.13327 0.00000 0.00000 0.00000 0.00000 2.13327 A43 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A44 2.09957 -0.00000 0.00000 0.00000 0.00000 2.09957 A45 1.99976 -0.00000 0.00000 -0.00000 -0.00000 1.99976 A46 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A47 2.20684 -0.00000 0.00000 -0.00000 -0.00000 2.20684 A48 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A51 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A52 2.12387 -0.00000 0.00000 -0.00000 -0.00000 2.12387 A53 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A54 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A55 2.13481 0.00000 0.00000 0.00000 0.00000 2.13481 A56 2.21426 0.00000 0.00000 0.00000 0.00000 2.21426 A57 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A58 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.24757 0.00000 0.00000 0.00000 0.00000 2.24757 A60 2.06977 -0.00000 0.00000 -0.00000 -0.00000 2.06977 A61 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A62 2.12713 -0.00000 0.00000 -0.00000 -0.00000 2.12713 A63 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A64 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A65 2.07058 -0.00000 0.00000 -0.00000 -0.00000 2.07058 A66 2.01924 0.00000 0.00000 0.00000 0.00000 2.01924 A67 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A68 2.14967 -0.00000 0.00000 -0.00000 -0.00000 2.14967 A69 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A70 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A71 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A72 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A73 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A74 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A75 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A76 2.10312 -0.00000 0.00000 -0.00000 -0.00000 2.10312 A77 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A78 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A79 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A80 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 A81 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A82 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A83 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D2 -3.11706 0.00000 0.00000 0.00000 0.00000 -3.11706 D3 -0.00663 0.00000 0.00000 0.00000 0.00000 -0.00663 D4 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D5 -2.84600 0.00000 0.00000 0.00000 0.00000 -2.84600 D6 -0.77220 -0.00000 0.00000 0.00000 0.00000 -0.77220 D7 1.35614 0.00000 0.00000 0.00000 0.00000 1.35614 D8 3.00827 0.00000 0.00000 0.00000 0.00000 3.00827 D9 0.01754 0.00000 0.00000 0.00000 0.00000 0.01754 D10 -1.03117 0.00000 0.00000 -0.00000 -0.00000 -1.03117 D11 1.04908 -0.00000 0.00000 -0.00000 -0.00000 1.04908 D12 3.10690 0.00000 0.00000 -0.00000 -0.00000 3.10690 D13 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 D14 -2.27900 -0.00000 0.00000 0.00000 0.00000 -2.27900 D15 -0.22117 0.00000 0.00000 0.00000 0.00000 -0.22117 D16 -0.02462 0.00000 0.00000 0.00000 0.00000 -0.02462 D17 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D18 -2.99459 0.00000 0.00000 -0.00000 -0.00000 -2.99459 D19 0.15367 -0.00000 0.00000 -0.00000 -0.00000 0.15367 D20 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D21 3.11798 -0.00000 0.00000 -0.00000 -0.00000 3.11798 D22 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D23 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D24 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D25 3.12716 0.00000 0.00000 0.00000 0.00000 3.12716 D26 0.01946 -0.00000 0.00000 -0.00000 -0.00000 0.01946 D27 -3.12917 -0.00000 0.00000 -0.00000 -0.00000 -3.12917 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 -3.14100 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00170 D121 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D122 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D123 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D124 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.234284D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730863 -1.534681 2.594435 2 9 0 -3.553972 -0.958606 1.754158 3 9 0 -6.968292 -0.968293 -1.457296 4 8 0 -0.806740 0.324176 -1.242199 5 7 0 -2.179169 1.995271 0.817347 6 7 0 1.579170 -1.054155 0.211636 7 7 0 -1.962193 2.760218 -0.286348 8 7 0 -3.823827 3.453645 0.814972 9 7 0 8.723773 0.738506 -1.710626 10 6 0 -1.513730 -0.180209 -0.133323 11 6 0 -0.856693 -1.544533 0.238373 12 6 0 -1.372952 0.814585 1.041416 13 6 0 -2.986638 -0.400615 -0.481967 14 6 0 -0.766547 -2.453883 -0.982208 15 6 0 0.496960 -1.363076 0.859046 16 6 0 -3.939584 -0.779089 0.462802 17 6 0 -3.447638 -0.224859 -1.788353 18 6 0 2.662805 -0.926882 1.050658 19 6 0 -5.278871 -0.974964 0.170454 20 6 0 -4.780905 -0.412390 -2.135730 21 6 0 -3.297683 2.415308 1.441709 22 6 0 2.386149 -1.148454 2.380886 23 6 0 -5.677612 -0.784500 -1.145167 24 6 0 3.964310 -0.576062 0.479908 25 6 0 -2.976904 3.615932 -0.229277 26 6 0 5.122764 -0.507048 1.268598 27 6 0 4.066877 -0.297374 -0.891488 28 6 0 6.344019 -0.170037 0.712333 29 6 0 5.284699 0.040294 -1.457488 30 6 0 6.437395 0.107904 -0.660675 31 6 0 7.693336 0.454394 -1.237920 32 1 0 -1.511457 -2.000794 0.991029 33 1 0 -0.322091 1.109997 1.118404 34 1 0 -1.687084 0.376552 1.990292 35 1 0 -0.103436 -2.011877 -1.726855 36 1 0 -1.752438 -2.597222 -1.432278 37 1 0 -0.369693 -3.432314 -0.702354 38 1 0 -1.020952 1.272070 -1.307933 39 1 0 -2.720782 0.060975 -2.541472 40 1 0 -5.983189 -1.262476 0.940920 41 1 0 -5.129146 -0.273988 -3.152593 42 1 0 -3.673299 1.939380 2.337632 43 1 0 3.057197 -1.110484 3.227276 44 1 0 -3.097162 4.390676 -0.973277 45 1 0 5.070752 -0.725318 2.331558 46 1 0 3.169426 -0.349906 -1.498736 47 1 0 7.235321 -0.120444 1.329277 48 1 0 5.356464 0.255471 -2.518777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404286 0.000000 3 F 8.718618 4.687335 0.000000 4 O 4.532034 4.262741 6.299323 0.000000 5 N 4.907839 3.390144 6.073912 2.986277 0.000000 6 N 2.574542 5.360751 8.709295 3.115445 4.877602 7 N 5.830748 4.530682 6.350902 2.860598 1.360282 8 N 6.985348 4.519164 5.882550 4.809193 2.198127 9 N 9.358822 12.869651 15.786648 9.551008 11.262515 10 C 3.783313 2.886359 5.668000 1.408490 2.465622 11 C 2.841031 3.149005 6.368594 2.384672 3.822874 12 C 3.515246 2.899836 6.382010 2.403330 1.447139 13 C 4.956831 2.373494 4.138489 2.419758 2.842620 14 C 3.984915 4.182498 6.394868 2.790488 5.002886 15 C 1.759470 4.168317 7.826320 2.993607 4.294403 16 C 5.189205 1.359603 3.591052 3.733488 3.304820 17 C 6.195510 3.619264 3.613489 2.752102 3.650708 18 C 2.546580 6.256535 9.952365 4.342819 5.660223 19 C 6.504296 2.341721 2.346009 4.866550 4.341534 20 C 7.349393 4.115208 2.356685 4.139434 4.613732 21 C 5.758504 3.398029 5.772899 4.216751 1.348084 22 C 1.713110 5.976108 10.112847 5.048755 5.759322 23 C 7.457610 3.598089 1.340544 4.996396 4.880337 24 C 3.980622 7.635090 11.109833 5.151601 6.668429 25 C 6.946200 5.019304 6.201156 4.070783 2.087665 26 C 4.701348 8.702035 12.403100 6.492615 7.731976 27 C 4.981122 8.094072 11.070015 4.925592 6.869456 28 C 6.075532 9.983860 13.511555 7.429521 8.794562 29 C 6.295717 9.456985 12.294431 6.101849 8.044013 30 C 6.771879 10.334228 13.472389 7.270656 8.943818 31 C 8.192643 11.723951 14.732125 8.501074 10.201215 32 H 2.795741 2.416690 6.069383 3.299912 4.055186 33 H 3.206509 3.889518 7.424656 2.534728 2.079203 34 H 3.140743 2.307309 6.448692 3.350634 2.058688 35 H 4.426886 5.013285 6.948956 2.487303 5.180624 36 H 4.848731 4.010481 5.464355 3.076531 5.131657 37 H 3.959931 4.721580 7.083985 3.820165 5.919660 38 H 5.116169 4.557247 6.357074 0.974018 2.526124 39 H 6.390424 4.492904 4.502907 2.328292 3.913631 40 H 6.920021 2.579687 2.609293 5.837730 5.009865 41 H 8.304059 5.198661 2.595872 4.763466 5.441721 42 H 5.615308 2.958547 5.806292 4.862225 2.132325 43 H 2.447910 6.775006 11.066882 6.079841 6.547748 44 H 7.905201 6.021826 6.628611 4.674909 3.128420 45 H 4.422535 8.647177 12.623511 6.958310 7.890234 46 H 4.909616 7.493724 10.156645 4.041051 6.282640 47 H 6.775593 10.830137 14.499188 8.454875 9.662864 48 H 7.123607 9.956296 12.430767 6.294399 8.422731 6 7 8 9 10 6 N 0.000000 7 N 5.228641 0.000000 8 N 7.062340 2.271438 0.000000 9 N 7.612757 10.968397 13.084070 0.000000 10 C 3.232462 2.978363 4.409161 10.398961 0.000000 11 C 2.484876 4.475304 5.841073 10.039730 1.559242 12 C 3.591065 2.428096 3.608698 10.465342 1.545783 13 C 4.664205 3.328456 4.151897 11.829663 1.529572 14 C 2.981089 5.394502 6.890262 10.039328 2.539387 15 C 1.298365 4.935678 6.470853 8.871320 2.535122 16 C 5.531310 4.122863 4.248936 12.937831 2.568810 17 C 5.473252 3.656946 4.522191 12.209724 2.545804 18 C 1.376379 6.064066 7.830770 6.865387 4.404858 19 C 6.858622 5.016036 4.705862 14.231952 3.860078 20 C 6.809738 4.629341 4.956699 13.560294 3.839006 21 C 6.110151 2.211036 1.322033 12.540505 3.521352 22 C 2.316410 6.426503 7.886394 7.776025 4.740022 23 C 7.387457 5.206433 5.023996 14.492729 4.327460 24 C 2.447332 6.844074 8.775299 5.401761 5.526452 25 C 6.539260 1.328586 1.354279 12.140008 4.069492 26 C 3.738121 7.955469 9.794608 4.836781 6.790822 27 C 2.824586 6.787101 8.901986 4.840528 5.633091 28 C 4.871975 8.864362 10.794753 3.515595 7.903130 29 C 4.208888 7.828601 9.989008 3.518353 6.929695 30 C 5.070864 8.816347 10.893310 2.593757 7.973801 31 C 6.462194 9.972539 12.077041 1.168748 9.294779 32 H 3.324989 4.949959 5.926968 10.934470 2.139790 33 H 3.020029 2.717810 4.224561 9.485203 2.156724 34 H 3.984841 3.307664 3.926264 11.055033 2.202221 35 H 2.739734 5.320050 7.083370 9.245781 2.807719 36 H 4.022825 5.482638 6.778921 10.997979 2.754309 37 H 3.207660 6.407540 7.851735 10.055022 3.494110 38 H 3.805397 2.035720 4.137886 9.767625 1.931749 39 H 5.226156 3.598188 4.898227 11.494659 2.704501 40 H 7.600297 5.818648 5.188497 15.077445 4.722431 41 H 7.545078 5.239405 5.598274 13.964518 4.711265 42 H 6.408552 3.238353 2.152708 13.096483 3.906662 43 H 3.358843 7.247218 8.602266 7.740266 5.749123 44 H 7.274496 2.102004 2.145671 12.394214 4.909763 45 H 4.097969 8.274340 9.943707 5.641506 7.051822 46 H 2.439314 6.121786 8.290104 5.663948 4.881096 47 H 5.840632 9.772549 11.633717 3.492033 8.870663 48 H 4.841304 8.051101 10.277156 3.496455 7.285587 11 12 13 14 15 11 C 0.000000 12 C 2.544963 0.000000 13 C 2.522718 2.530097 0.000000 14 C 1.524750 3.891743 3.065120 0.000000 15 C 1.500179 2.876115 3.854880 2.485262 0.000000 16 C 3.184414 3.076067 1.394252 3.867965 4.492323 17 C 3.544313 3.659557 1.396444 3.578640 4.885091 18 C 3.664445 4.395466 5.877253 4.269043 2.217626 19 C 4.459224 4.383750 2.451502 4.886399 5.829666 20 C 4.724145 4.818077 2.440176 4.649018 6.142340 21 C 4.804872 2.535180 3.424427 5.999254 5.386557 22 C 3.906823 4.447308 6.133681 4.791038 2.435385 23 C 5.072780 5.086091 2.797953 5.189601 6.517435 24 C 4.923244 5.543965 7.019378 5.295753 3.575703 25 C 5.598606 3.469130 4.024499 6.503479 6.167876 26 C 6.155618 6.632695 8.296879 6.598506 4.722137 27 C 5.203222 5.879142 7.066147 5.293462 4.116357 28 C 7.346027 7.786489 9.409606 7.658170 5.969336 29 C 6.565387 7.153207 8.340327 6.562346 5.500748 30 C 7.532765 8.024839 9.439435 7.652641 6.305720 31 C 8.903827 9.355356 10.740780 8.949474 7.712865 32 H 1.096988 2.819234 2.628013 2.157278 2.111360 33 H 2.847241 1.094306 3.455857 4.160692 2.618053 34 H 2.729348 1.091292 2.899120 4.206485 3.012652 35 H 2.155905 4.154983 3.529698 1.090681 2.732819 36 H 2.168315 4.231264 2.692847 1.093201 3.439923 37 H 2.164683 4.699299 4.011007 1.092309 2.733276 38 H 3.217342 2.419222 2.709984 3.748806 3.734146 39 H 3.712145 3.901495 2.127276 3.546104 4.893394 40 H 5.182093 5.057525 3.427350 5.686055 6.481446 41 H 5.600607 5.734431 3.426167 5.338051 6.995172 42 H 4.947505 2.870006 3.727897 6.226661 5.521185 43 H 4.943731 5.301896 7.126735 5.843415 3.496732 44 H 6.458677 4.452001 4.817683 7.230480 7.027146 45 H 6.339332 6.749599 8.540661 6.931309 4.847123 46 H 4.544701 5.333067 6.239673 4.492817 3.705094 47 H 8.288473 8.663689 10.384967 8.649728 6.868097 48 H 7.031728 7.633651 8.613153 6.869710 6.135484 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630155 6.774240 0.000000 19 C 1.384747 2.784421 7.990449 0.000000 20 C 2.755841 1.390481 8.113358 2.425479 0.000000 21 C 3.402127 4.174479 6.844747 4.127365 4.795195 22 C 6.620451 7.229707 1.376641 7.979263 8.503427 23 C 2.367771 2.387398 8.625803 1.387852 1.386999 24 C 7.906519 7.759209 1.463811 9.256958 9.129465 25 C 4.552135 4.171808 7.354026 5.151229 4.807948 26 C 9.102167 9.103646 2.505026 10.469903 10.472872 27 C 8.134467 7.568194 2.477827 9.430262 8.935580 28 C 10.304644 10.106086 3.773409 11.663323 11.486258 29 C 9.457605 8.742625 3.755070 10.736384 10.098579 30 C 10.475240 9.954711 4.271648 11.795519 11.326815 31 C 11.821115 11.175225 5.696644 13.126489 12.536509 32 H 2.769005 3.824619 4.310604 3.989872 4.794678 33 H 4.133366 4.472150 3.614287 5.460342 5.726087 34 H 2.956769 4.211817 4.637175 4.247274 5.217108 35 H 4.585891 3.792216 4.067417 5.608930 4.960267 36 H 3.417681 2.937448 5.333795 4.199548 3.799993 37 H 4.597968 4.576123 4.306540 5.558812 5.534735 38 H 3.982608 2.891437 4.895753 5.036335 4.202368 39 H 3.349156 1.084992 6.546928 3.869307 2.152395 40 H 2.153736 3.867118 8.653200 1.082748 3.410851 41 H 3.839436 2.165879 8.877392 3.399475 1.083715 42 H 3.313000 4.664613 7.072338 3.970885 5.173836 43 H 7.530411 8.261583 2.219668 8.879896 9.522868 44 H 5.431250 4.700038 8.096292 5.904073 5.220703 45 H 9.202244 9.475605 2.734875 10.575792 10.821724 46 H 7.387140 6.624579 2.662512 8.634269 7.976053 47 H 11.227782 11.129067 4.651438 12.596748 12.509244 48 H 9.817160 8.847398 4.625432 11.038854 10.166563 21 22 23 24 25 21 C 0.000000 22 C 6.774098 0.000000 23 C 4.753395 8.808505 0.000000 24 C 7.912641 2.536127 9.780132 0.000000 25 C 2.082448 7.633784 5.243709 8.139791 0.000000 26 C 8.914822 3.022854 11.070292 1.403143 9.211254 27 C 8.187746 3.775926 9.759954 1.403180 8.085006 28 C 10.008917 4.405236 12.179798 2.425261 10.104444 29 C 9.365005 4.954577 10.997731 2.424217 9.085580 30 C 10.223301 5.219399 12.157488 2.808005 10.055913 31 C 11.481641 6.620507 13.428541 4.233014 11.174377 32 H 4.784942 4.224869 4.837309 5.681120 5.931635 33 H 3.265350 3.745534 6.115103 4.650129 3.891527 34 H 2.655466 4.366857 5.206098 5.926802 4.133244 35 H 6.312130 4.880274 5.737270 4.845402 6.493981 36 H 5.981057 5.810942 4.333058 6.357888 6.445914 37 H 6.882210 4.724093 5.948194 5.323485 7.529882 38 H 3.748470 5.574465 5.093178 5.609349 3.237736 39 H 4.662770 7.195351 3.377475 7.363763 4.248477 40 H 4.581356 8.493075 2.161851 9.981804 5.848587 41 H 5.629758 9.373567 2.142708 9.796798 5.320657 42 H 1.081792 6.800992 4.854553 8.252978 3.144012 43 H 7.483580 1.080798 9.773507 2.942191 8.408159 44 H 3.126411 8.485227 5.785389 8.754691 1.080845 45 H 8.982543 2.718193 11.296834 2.162197 9.495741 46 H 7.623393 4.037656 8.864760 2.144299 7.424066 47 H 10.834521 5.067263 13.164638 3.410063 10.985405 48 H 9.759334 5.899193 11.167774 3.409055 9.272514 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716833 3.719728 2.452357 2.453817 1.425010 32 H 6.805968 6.128892 8.070802 7.506598 8.388026 33 H 5.681887 5.028260 6.800030 6.262234 7.061159 34 H 6.904754 6.470464 8.150494 7.784987 8.550261 35 H 6.208897 4.585724 7.135242 5.771998 6.957922 36 H 7.676715 6.280619 8.720275 7.515212 8.659471 37 H 6.527550 5.435694 7.597217 6.678426 7.672765 38 H 6.895579 5.340653 7.771997 6.426575 7.576356 39 H 8.738449 6.994510 9.633858 8.078563 9.349428 40 H 11.136437 10.261235 12.377630 11.593742 12.598172 41 H 11.167046 9.469951 12.107104 10.555583 11.838090 42 H 9.192310 8.679896 10.365225 9.912375 10.703751 43 H 2.909832 4.317965 4.244123 5.313480 5.293994 44 H 9.827557 8.562007 10.619665 9.455997 10.456942 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390923 1.084863 3.872882 2.151357 3.404638 47 H 2.148498 3.873260 1.085126 3.405411 2.156094 48 H 3.870434 2.148661 3.405348 1.085259 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783883 0.000000 33 H 8.380283 3.332842 0.000000 34 H 9.920670 2.584791 1.778015 0.000000 35 H 8.192142 3.060971 4.229587 4.693583 0.000000 36 H 9.928382 2.507233 4.721795 4.534489 1.774433 37 H 8.966926 2.494077 4.893875 4.846991 1.771479 38 H 8.752845 4.029573 2.530175 3.481949 3.435352 39 H 10.502756 4.265199 4.499873 4.658863 3.436688 40 H 13.955010 4.532550 6.140697 4.716366 6.500009 41 H 12.985090 5.765340 6.577584 6.222561 5.505521 42 H 12.007920 4.691681 3.661282 2.551102 6.698986 43 H 6.624243 5.163918 4.560424 5.123438 5.945210 44 H 11.489090 6.871961 4.779017 5.185003 7.107951 45 H 4.583758 6.837348 5.824335 6.855577 6.700609 46 H 4.602248 5.552929 4.601242 6.023848 3.677745 47 H 2.670341 8.953002 7.659825 8.960651 8.171585 48 H 2.672290 8.036032 6.797447 8.364086 5.964773 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939791 4.787702 0.000000 39 H 3.038752 4.594893 2.424416 0.000000 40 H 5.031190 6.238580 6.008748 4.951956 0.000000 41 H 4.445117 6.215392 4.761337 2.507167 4.296900 42 H 6.203442 7.000744 4.557454 5.314259 4.187873 43 H 6.859623 5.707579 6.547976 8.248383 9.326259 44 H 7.130897 8.289250 3.761429 4.620304 6.629587 45 H 8.014137 6.791972 7.371859 9.223485 11.154013 46 H 5.411062 4.760339 4.497385 5.995888 9.516042 47 H 9.723190 8.540037 8.778383 10.683614 13.273434 48 H 7.736590 7.048974 6.570468 8.079620 11.952464 41 42 43 44 45 41 H 0.000000 42 H 6.095987 0.000000 43 H 10.412429 7.442628 0.000000 44 H 5.535112 4.159676 9.261941 0.000000 45 H 11.589544 9.141065 2.237201 10.188727 0.000000 46 H 8.462110 8.171990 4.788138 7.875236 4.292683 47 H 13.152596 11.147091 4.694603 11.507048 2.460853 48 H 10.518083 10.390230 6.337949 9.536891 4.956746 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487992 4.298714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910857 0.0614868 0.0598792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1413326185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1368316287 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001230 -0.000004519 -0.000002032 2 9 -0.000000794 -0.000002911 -0.000002818 3 9 0.000000625 0.000002706 -0.000004544 4 8 0.000000499 0.000002119 0.000000420 5 7 -0.000000248 -0.000001335 0.000002525 6 7 -0.000000243 -0.000000489 -0.000000902 7 7 0.000000215 0.000000632 0.000004102 8 7 -0.000000195 -0.000001137 0.000004458 9 7 0.000000704 0.000002485 0.000005448 10 6 0.000000013 0.000000333 -0.000000779 11 6 -0.000000053 -0.000000435 -0.000002784 12 6 -0.000000418 -0.000001828 0.000000963 13 6 0.000000284 0.000000933 -0.000001974 14 6 0.000000357 0.000001705 -0.000004294 15 6 -0.000000464 -0.000001517 -0.000001966 16 6 -0.000000175 -0.000000648 -0.000002978 17 6 0.000000685 0.000003113 -0.000001736 18 6 -0.000000483 -0.000001970 -0.000000180 19 6 -0.000000263 -0.000000155 -0.000003803 20 6 0.000001016 0.000003775 -0.000002548 21 6 -0.000000628 -0.000002393 0.000002831 22 6 -0.000001122 -0.000004134 -0.000000663 23 6 0.000000517 0.000002188 -0.000003879 24 6 -0.000000155 -0.000001024 0.000001208 25 6 0.000000256 0.000000291 0.000004902 26 6 -0.000000474 -0.000002367 0.000001592 27 6 0.000000283 0.000001303 0.000001503 28 6 -0.000000437 -0.000001521 0.000002769 29 6 0.000000744 0.000002247 0.000002611 30 6 0.000000340 0.000000789 0.000003495 31 6 0.000000665 0.000001803 0.000004360 32 1 -0.000000562 -0.000001665 -0.000003837 33 1 -0.000000470 -0.000001930 0.000001962 34 1 -0.000000894 -0.000003365 0.000000134 35 1 0.000000679 0.000002889 -0.000003243 36 1 0.000000541 0.000002463 -0.000004977 37 1 0.000000172 0.000001155 -0.000005787 38 1 0.000000658 0.000002163 0.000001942 39 1 0.000001100 0.000004369 -0.000000844 40 1 -0.000000508 -0.000001424 -0.000004559 41 1 0.000001412 0.000005509 -0.000002495 42 1 -0.000001006 -0.000003901 0.000001894 43 1 -0.000001496 -0.000005659 -0.000000255 44 1 0.000000592 0.000001738 0.000006303 45 1 -0.000001106 -0.000004203 0.000001222 46 1 0.000000597 0.000002374 0.000001010 47 1 -0.000000659 -0.000002592 0.000003218 48 1 0.000001128 0.000004040 0.000003001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000002361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000036 Search for a local minimum. Step number 22 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 Trust test= 0.00D+00 RLast= 8.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 1 -1 ITU= 0 0 Eigenvalues --- 0.00168 0.00190 0.00247 0.00458 0.00557 Eigenvalues --- 0.00716 0.00968 0.01227 0.01460 0.01519 Eigenvalues --- 0.01603 0.01820 0.01953 0.02008 0.02045 Eigenvalues --- 0.02073 0.02120 0.02130 0.02171 0.02174 Eigenvalues --- 0.02179 0.02191 0.02208 0.02214 0.02233 Eigenvalues --- 0.02240 0.02258 0.02268 0.02278 0.02396 Eigenvalues --- 0.02468 0.02948 0.03077 0.03126 0.04137 Eigenvalues --- 0.04739 0.04903 0.05078 0.05291 0.05502 Eigenvalues --- 0.05631 0.05738 0.05943 0.06359 0.06821 Eigenvalues --- 0.07649 0.08130 0.08308 0.09326 0.12472 Eigenvalues --- 0.15156 0.15226 0.15990 0.15999 0.16001 Eigenvalues --- 0.16004 0.16007 0.16009 0.16012 0.16013 Eigenvalues --- 0.16037 0.16055 0.16139 0.16421 0.17355 Eigenvalues --- 0.18385 0.19024 0.20107 0.21449 0.22093 Eigenvalues --- 0.22398 0.22977 0.23490 0.23597 0.23662 Eigenvalues --- 0.24055 0.24619 0.24763 0.24872 0.25033 Eigenvalues --- 0.25095 0.25300 0.25458 0.25840 0.26150 Eigenvalues --- 0.28022 0.28308 0.28907 0.30275 0.30397 Eigenvalues --- 0.31871 0.33018 0.33750 0.34064 0.34448 Eigenvalues --- 0.34518 0.34547 0.34678 0.34841 0.35255 Eigenvalues --- 0.35375 0.35391 0.35431 0.35572 0.35683 Eigenvalues --- 0.35763 0.35884 0.35914 0.36132 0.36787 Eigenvalues --- 0.37518 0.40264 0.41508 0.42269 0.43062 Eigenvalues --- 0.43897 0.45136 0.45420 0.45545 0.45862 Eigenvalues --- 0.46612 0.47058 0.47152 0.47503 0.48023 Eigenvalues --- 0.48161 0.48441 0.48807 0.49180 0.51037 Eigenvalues --- 0.53089 0.53927 0.55855 0.57442 0.58138 Eigenvalues --- 0.60877 0.64372 1.22649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.51108926D-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= 1.68327125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 0.00000 0.00000 0.00000 0.00000 3.32492 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.56928 0.00000 0.00000 0.00000 0.00000 2.56928 R4 2.53326 -0.00000 0.00000 -0.00000 -0.00000 2.53326 R5 2.66166 -0.00000 0.00000 -0.00000 -0.00000 2.66166 R6 1.84063 -0.00000 0.00000 -0.00000 -0.00000 1.84063 R7 2.57056 -0.00000 0.00000 0.00000 0.00000 2.57056 R8 2.73470 0.00000 0.00000 0.00000 0.00000 2.73470 R9 2.54751 0.00000 0.00000 0.00000 0.00000 2.54751 R10 2.45355 -0.00000 0.00000 -0.00000 -0.00000 2.45355 R11 2.60098 0.00000 0.00000 0.00000 0.00000 2.60098 R12 2.51066 -0.00000 0.00000 -0.00000 -0.00000 2.51066 R13 2.49828 0.00000 0.00000 0.00000 0.00000 2.49828 R14 2.55922 0.00000 0.00000 0.00000 0.00000 2.55922 R15 2.20861 -0.00000 0.00000 -0.00000 -0.00000 2.20861 R16 2.94654 0.00000 0.00000 -0.00000 -0.00000 2.94654 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R19 2.88136 -0.00000 0.00000 0.00000 0.00000 2.88136 R20 2.83493 -0.00000 0.00000 -0.00000 -0.00000 2.83493 R21 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 R22 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R23 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R24 2.63475 0.00000 0.00000 0.00000 0.00000 2.63475 R25 2.63890 -0.00000 0.00000 -0.00000 -0.00000 2.63890 R26 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R30 2.62763 -0.00000 0.00000 -0.00000 -0.00000 2.62763 R31 2.05034 -0.00000 0.00000 -0.00000 -0.00000 2.05034 R32 2.60147 0.00000 0.00000 0.00000 0.00000 2.60148 R33 2.76620 0.00000 0.00000 0.00000 0.00000 2.76620 R34 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R35 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R36 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R37 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R38 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R39 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R40 2.65156 -0.00000 0.00000 -0.00000 -0.00000 2.65156 R41 2.65163 0.00000 0.00000 0.00000 0.00000 2.65163 R42 2.04250 -0.00000 0.00000 -0.00000 -0.00000 2.04250 R43 2.61471 -0.00000 0.00000 -0.00000 -0.00000 2.61471 R44 2.05297 -0.00000 0.00000 -0.00000 -0.00000 2.05297 R45 2.61675 0.00000 0.00000 0.00000 0.00000 2.61675 R46 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R47 2.65311 -0.00000 0.00000 -0.00000 -0.00000 2.65311 R48 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R49 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R50 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R51 2.69288 0.00000 0.00000 0.00000 0.00000 2.69288 A1 1.55431 0.00000 0.00000 -0.00000 -0.00000 1.55431 A2 1.86632 -0.00000 0.00000 0.00000 0.00000 1.86632 A3 2.08929 0.00000 0.00000 0.00000 0.00000 2.08929 A4 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A5 2.27148 -0.00000 0.00000 -0.00000 -0.00000 2.27148 A6 1.95441 -0.00000 0.00000 0.00000 0.00000 1.95441 A7 1.77779 0.00000 0.00000 -0.00000 -0.00000 1.77779 A8 1.78317 -0.00000 0.00000 -0.00000 -0.00000 1.78317 A9 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A11 1.93425 -0.00000 0.00000 -0.00000 -0.00000 1.93425 A12 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A13 1.91137 0.00000 0.00000 0.00000 0.00000 1.91137 A14 1.93227 0.00000 0.00000 -0.00000 -0.00000 1.93227 A15 1.93470 -0.00000 0.00000 -0.00000 -0.00000 1.93470 A16 1.95305 0.00000 0.00000 -0.00000 -0.00000 1.95305 A17 1.85040 -0.00000 0.00000 0.00000 0.00000 1.85040 A18 1.92836 -0.00000 0.00000 0.00000 0.00000 1.92836 A19 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A20 1.88075 0.00000 0.00000 0.00000 0.00000 1.88075 A21 1.93548 -0.00000 0.00000 -0.00000 -0.00000 1.93548 A22 1.90248 -0.00000 0.00000 -0.00000 -0.00000 1.90248 A23 1.87732 0.00000 0.00000 0.00000 0.00000 1.87732 A24 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A25 1.95655 0.00000 0.00000 0.00000 0.00000 1.95655 A26 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90034 A27 2.14459 0.00000 0.00000 -0.00000 -0.00000 2.14459 A28 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A29 2.02912 -0.00000 0.00000 -0.00000 -0.00000 2.02912 A30 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A31 1.93312 -0.00000 0.00000 -0.00000 -0.00000 1.93312 A32 1.92901 0.00000 0.00000 -0.00000 -0.00000 1.92901 A33 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A34 1.89340 -0.00000 0.00000 0.00000 0.00000 1.89340 A35 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A36 1.98691 0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A38 2.18289 -0.00000 0.00000 0.00000 0.00000 2.18289 A39 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A40 2.04447 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3.13901 D120 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D121 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D122 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D123 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D124 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.548430D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730863 -1.534680 2.594436 2 9 0 -3.553972 -0.958609 1.754158 3 9 0 -6.968292 -0.968292 -1.457296 4 8 0 -0.806740 0.324177 -1.242198 5 7 0 -2.179170 1.995270 0.817348 6 7 0 1.579170 -1.054155 0.211636 7 7 0 -1.962192 2.760219 -0.286347 8 7 0 -3.823828 3.453645 0.814970 9 7 0 8.723774 0.738503 -1.710627 10 6 0 -1.513731 -0.180209 -0.133322 11 6 0 -0.856692 -1.544533 0.238373 12 6 0 -1.372953 0.814585 1.041417 13 6 0 -2.986638 -0.400615 -0.481967 14 6 0 -0.766546 -2.453883 -0.982209 15 6 0 0.496960 -1.363076 0.859046 16 6 0 -3.939584 -0.779091 0.462802 17 6 0 -3.447638 -0.224858 -1.788352 18 6 0 2.662805 -0.926881 1.050658 19 6 0 -5.278871 -0.974966 0.170454 20 6 0 -4.780905 -0.412388 -2.135729 21 6 0 -3.297686 2.415307 1.441707 22 6 0 2.386149 -1.148452 2.380887 23 6 0 -5.677612 -0.784500 -1.145167 24 6 0 3.964310 -0.576062 0.479908 25 6 0 -2.976904 3.615931 -0.229278 26 6 0 5.122764 -0.507047 1.268598 27 6 0 4.066877 -0.297375 -0.891489 28 6 0 6.344019 -0.170037 0.712332 29 6 0 5.284699 0.040292 -1.457489 30 6 0 6.437396 0.107903 -0.660676 31 6 0 7.693336 0.454392 -1.237921 32 1 0 -1.511456 -2.000795 0.991030 33 1 0 -0.322092 1.109997 1.118406 34 1 0 -1.687086 0.376552 1.990293 35 1 0 -0.103435 -2.011876 -1.726855 36 1 0 -1.752437 -2.597222 -1.432278 37 1 0 -0.369692 -3.432313 -0.702354 38 1 0 -1.020951 1.272071 -1.307930 39 1 0 -2.720782 0.060978 -2.541471 40 1 0 -5.983189 -1.262478 0.940919 41 1 0 -5.129146 -0.273984 -3.152592 42 1 0 -3.673303 1.939378 2.337629 43 1 0 3.057198 -1.110482 3.227276 44 1 0 -3.097161 4.390676 -0.973277 45 1 0 5.070752 -0.725317 2.331557 46 1 0 3.169426 -0.349907 -1.498736 47 1 0 7.235321 -0.120444 1.329277 48 1 0 5.356465 0.255469 -2.518778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404286 0.000000 3 F 8.718619 4.687335 0.000000 4 O 4.532034 4.262742 6.299323 0.000000 5 N 4.907839 3.390147 6.073911 2.986276 0.000000 6 N 2.574542 5.360751 8.709295 3.115445 4.877602 7 N 5.830747 4.530685 6.350903 2.860598 1.360282 8 N 6.985349 4.519168 5.882548 4.809192 2.198127 9 N 9.358822 12.869653 15.786648 9.551010 11.262518 10 C 3.783313 2.886360 5.668000 1.408490 2.465622 11 C 2.841032 3.149004 6.368595 2.384672 3.822874 12 C 3.515246 2.899837 6.382009 2.403330 1.447139 13 C 4.956831 2.373495 4.138489 2.419758 2.842620 14 C 3.984916 4.182498 6.394868 2.790488 5.002886 15 C 1.759471 4.168317 7.826320 2.993606 4.294403 16 C 5.189205 1.359603 3.591052 3.733488 3.304820 17 C 6.195510 3.619265 3.613488 2.752102 3.650706 18 C 2.546580 6.256536 9.952366 4.342819 5.660223 19 C 6.504296 2.341722 2.346010 4.866550 4.341534 20 C 7.349394 4.115209 2.356685 4.139434 4.613730 21 C 5.758506 3.398031 5.772895 4.216750 1.348084 22 C 1.713111 5.976108 10.112847 5.048754 5.759322 23 C 7.457611 3.598090 1.340544 4.996396 4.880336 24 C 3.980622 7.635091 11.109833 5.151601 6.668430 25 C 6.946200 5.019307 6.201155 4.070782 2.087665 26 C 4.701348 8.702036 12.403100 6.492615 7.731977 27 C 4.981123 8.094073 11.070015 4.925593 6.869458 28 C 6.075532 9.983861 13.511556 7.429522 8.794563 29 C 6.295717 9.456986 12.294432 6.101850 8.044015 30 C 6.771879 10.334229 13.472389 7.270656 8.943820 31 C 8.192643 11.723952 14.732125 8.501075 10.201217 32 H 2.795741 2.416689 6.069384 3.299912 4.055187 33 H 3.206509 3.889519 7.424655 2.534728 2.079203 34 H 3.140745 2.307309 6.448691 3.350634 2.058688 35 H 4.426886 5.013285 6.948956 2.487302 5.180624 36 H 4.848731 4.010480 5.464356 3.076531 5.131656 37 H 3.959932 4.721579 7.083986 3.820165 5.919659 38 H 5.116167 4.557248 6.357076 0.974018 2.526123 39 H 6.390424 4.492904 4.502907 2.328292 3.913629 40 H 6.920022 2.579687 2.609294 5.837730 5.009865 41 H 8.304059 5.198661 2.595872 4.763465 5.441718 42 H 5.615310 2.958548 5.806286 4.862223 2.132325 43 H 2.447910 6.775006 11.066883 6.079840 6.547748 44 H 7.905200 6.021829 6.628611 4.674908 3.128420 45 H 4.422535 8.647178 12.623512 6.958310 7.890235 46 H 4.909617 7.493725 10.156646 4.041052 6.282642 47 H 6.775593 10.830138 14.499188 8.454875 9.662865 48 H 7.123607 9.956297 12.430767 6.294400 8.422733 6 7 8 9 10 6 N 0.000000 7 N 5.228640 0.000000 8 N 7.062341 2.271438 0.000000 9 N 7.612757 10.968398 13.084072 0.000000 10 C 3.232462 2.978364 4.409161 10.398962 0.000000 11 C 2.484876 4.475304 5.841073 10.039730 1.559242 12 C 3.591066 2.428097 3.608698 10.465344 1.545783 13 C 4.664205 3.328457 4.151897 11.829664 1.529572 14 C 2.981089 5.394501 6.890261 10.039327 2.539386 15 C 1.298365 4.935677 6.470854 8.871320 2.535122 16 C 5.531310 4.122865 4.248938 12.937832 2.568811 17 C 5.473252 3.656946 4.522188 12.209724 2.545804 18 C 1.376379 6.064065 7.830770 6.865387 4.404858 19 C 6.858622 5.016038 4.705862 14.231953 3.860078 20 C 6.809739 4.629340 4.956696 13.560295 3.839006 21 C 6.110152 2.211036 1.322033 12.540509 3.521351 22 C 2.316410 6.426501 7.886394 7.776025 4.740021 23 C 7.387457 5.206434 5.023994 14.492729 4.327460 24 C 2.447332 6.844073 8.775300 5.401761 5.526453 25 C 6.539260 1.328586 1.354279 12.140010 4.069492 26 C 3.738121 7.955468 9.794609 4.836780 6.790822 27 C 2.824586 6.787101 8.901987 4.840529 5.633092 28 C 4.871975 8.864361 10.794754 3.515595 7.903130 29 C 4.208888 7.828602 9.989010 3.518353 6.929696 30 C 5.070864 8.816347 10.893311 2.593757 7.973802 31 C 6.462194 9.972540 12.077043 1.168747 9.294780 32 H 3.324989 4.949960 5.926970 10.934470 2.139791 33 H 3.020031 2.717810 4.224560 9.485206 2.156724 34 H 3.984843 3.307664 3.926264 11.055036 2.202221 35 H 2.739733 5.320050 7.083369 9.245781 2.807719 36 H 4.022824 5.482638 6.778921 10.997978 2.754309 37 H 3.207660 6.407540 7.851735 10.055021 3.494110 38 H 3.805395 2.035719 4.137885 9.767625 1.931749 39 H 5.226156 3.598186 4.898223 11.494660 2.704501 40 H 7.600298 5.818651 5.188499 15.077446 4.722432 41 H 7.545079 5.239404 5.598269 13.964519 4.711265 42 H 6.408554 3.238353 2.152708 13.096487 3.906661 43 H 3.358843 7.247216 8.602267 7.740266 5.749123 44 H 7.274495 2.102004 2.145671 12.394214 4.909763 45 H 4.097968 8.274339 9.943707 5.641506 7.051821 46 H 2.439314 6.121787 8.290105 5.663948 4.881097 47 H 5.840632 9.772548 11.633718 3.492033 8.870663 48 H 4.841305 8.051102 10.277158 3.496455 7.285588 11 12 13 14 15 11 C 0.000000 12 C 2.544964 0.000000 13 C 2.522718 2.530096 0.000000 14 C 1.524750 3.891744 3.065120 0.000000 15 C 1.500178 2.876115 3.854881 2.485262 0.000000 16 C 3.184414 3.076067 1.394252 3.867965 4.492323 17 C 3.544314 3.659556 1.396444 3.578641 4.885091 18 C 3.664445 4.395468 5.877253 4.269043 2.217626 19 C 4.459225 4.383750 2.451502 4.886400 5.829667 20 C 4.724146 4.818076 2.440176 4.649019 6.142340 21 C 4.804871 2.535180 3.424425 5.999253 5.386558 22 C 3.906823 4.447308 6.133681 4.791038 2.435385 23 C 5.072781 5.086090 2.797953 5.189602 6.517436 24 C 4.923244 5.543967 7.019378 5.295753 3.575703 25 C 5.598605 3.469130 4.024499 6.503478 6.167876 26 C 6.155618 6.632697 8.296880 6.598505 4.722137 27 C 5.203222 5.879144 7.066148 5.293461 4.116357 28 C 7.346027 7.786491 9.409606 7.658169 5.969335 29 C 6.565387 7.153209 8.340328 6.562345 5.500748 30 C 7.532765 8.024841 9.439436 7.652641 6.305720 31 C 8.903827 9.355358 10.740780 8.949473 7.712865 32 H 1.096988 2.819234 2.628014 2.157278 2.111360 33 H 2.847242 1.094306 3.455857 4.160692 2.618054 34 H 2.729348 1.091292 2.899119 4.206485 3.012654 35 H 2.155905 4.154983 3.529698 1.090681 2.732819 36 H 2.168314 4.231264 2.692847 1.093201 3.439923 37 H 2.164683 4.699299 4.011007 1.092309 2.733277 38 H 3.217342 2.419221 2.709985 3.748806 3.734144 39 H 3.712146 3.901493 2.127276 3.546105 4.893394 40 H 5.182094 5.057525 3.427350 5.686055 6.481447 41 H 5.600608 5.734429 3.426166 5.338052 6.995172 42 H 4.947505 2.870006 3.727894 6.226660 5.521187 43 H 4.943731 5.301896 7.126735 5.843416 3.496732 44 H 6.458676 4.452001 4.817683 7.230479 7.027146 45 H 6.339332 6.749600 8.540661 6.931309 4.847123 46 H 4.544701 5.333070 6.239673 4.492815 3.705094 47 H 8.288472 8.663690 10.384967 8.649727 6.868097 48 H 7.031728 7.633654 8.613154 6.869709 6.135484 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630155 6.774240 0.000000 19 C 1.384747 2.784421 7.990450 0.000000 20 C 2.755841 1.390481 8.113358 2.425479 0.000000 21 C 3.402126 4.174474 6.844749 4.127363 4.795190 22 C 6.620451 7.229707 1.376641 7.979263 8.503427 23 C 2.367771 2.387398 8.625803 1.387852 1.386998 24 C 7.906519 7.759209 1.463811 9.256958 9.129465 25 C 4.552136 4.171806 7.354026 5.151230 4.807945 26 C 9.102168 9.103646 2.505026 10.469903 10.472872 27 C 8.134468 7.568194 2.477827 9.430263 8.935581 28 C 10.304644 10.106086 3.773409 11.663323 11.486258 29 C 9.457606 8.742625 3.755070 10.736385 10.098580 30 C 10.475240 9.954711 4.271648 11.795520 11.326815 31 C 11.821115 11.175226 5.696644 13.126490 12.536509 32 H 2.769005 3.824620 4.310603 3.989873 4.794679 33 H 4.133366 4.472150 3.614288 5.460342 5.726086 34 H 2.956769 4.211816 4.637177 4.247273 5.217106 35 H 4.585891 3.792217 4.067416 5.608931 4.960268 36 H 3.417680 2.937449 5.333795 4.199548 3.799994 37 H 4.597968 4.576125 4.306539 5.558812 5.534736 38 H 3.982609 2.891438 4.895751 5.036336 4.202369 39 H 3.349156 1.084992 6.546928 3.869306 2.152395 40 H 2.153737 3.867118 8.653200 1.082748 3.410852 41 H 3.839436 2.165879 8.877392 3.399475 1.083715 42 H 3.312998 4.664608 7.072341 3.970881 5.173830 43 H 7.530411 8.261583 2.219668 8.879897 9.522868 44 H 5.431252 4.700036 8.096291 5.904075 5.220701 45 H 9.202244 9.475605 2.734875 10.575793 10.821724 46 H 7.387141 6.624579 2.662513 8.634270 7.976053 47 H 11.227782 11.129067 4.651437 12.596749 12.509243 48 H 9.817161 8.847399 4.625433 11.038854 10.166564 21 22 23 24 25 21 C 0.000000 22 C 6.774099 0.000000 23 C 4.753391 8.808506 0.000000 24 C 7.912643 2.536127 9.780132 0.000000 25 C 2.082448 7.633783 5.243708 8.139791 0.000000 26 C 8.914824 3.022854 11.070292 1.403143 9.211254 27 C 8.187749 3.775926 9.759955 1.403181 8.085007 28 C 10.008919 4.405236 12.179798 2.425261 10.104444 29 C 9.365007 4.954577 10.997732 2.424217 9.085581 30 C 10.223303 5.219399 12.157489 2.808005 10.055913 31 C 11.481644 6.620507 13.428542 4.233014 11.174377 32 H 4.784943 4.224869 4.837310 5.681120 5.931635 33 H 3.265350 3.745534 6.115103 4.650131 3.891527 34 H 2.655466 4.366858 5.206097 5.926805 4.133244 35 H 6.312129 4.880274 5.737270 4.845401 6.493980 36 H 5.981055 5.810942 4.333058 6.357888 6.445913 37 H 6.882209 4.724093 5.948195 5.323485 7.529881 38 H 3.748468 5.574462 5.093179 5.609348 3.237734 39 H 4.662766 7.195351 3.377475 7.363763 4.248473 40 H 4.581356 8.493075 2.161851 9.981805 5.848589 41 H 5.629753 9.373567 2.142707 9.796798 5.320653 42 H 1.081792 6.800995 4.854548 8.252981 3.144012 43 H 7.483581 1.080798 9.773507 2.942191 8.408159 44 H 3.126410 8.485225 5.785389 8.754690 1.080845 45 H 8.982544 2.718192 11.296834 2.162197 9.495740 46 H 7.623395 4.037657 8.864760 2.144300 7.424067 47 H 10.834523 5.067263 13.164638 3.410063 10.985405 48 H 9.759337 5.899194 11.167775 3.409055 9.272515 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716832 3.719728 2.452357 2.453818 1.425010 32 H 6.805968 6.128892 8.070801 7.506598 8.388026 33 H 5.681888 5.028263 6.800031 6.262237 7.061162 34 H 6.904756 6.470466 8.150497 7.784990 8.550264 35 H 6.208897 4.585723 7.135241 5.771997 6.957921 36 H 7.676715 6.280618 8.720274 7.515212 8.659470 37 H 6.527550 5.435692 7.597217 6.678425 7.672764 38 H 6.895577 5.340653 7.771995 6.426575 7.576355 39 H 8.738449 6.994510 9.633858 8.078563 9.349429 40 H 11.136437 10.261236 12.377630 11.593743 12.598173 41 H 11.167045 9.469951 12.107104 10.555583 11.838090 42 H 9.192313 8.679899 10.365229 9.912379 10.703754 43 H 2.909832 4.317965 4.244122 5.313480 5.293994 44 H 9.827556 8.562006 10.619664 9.455997 10.456942 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390923 1.084863 3.872882 2.151357 3.404638 47 H 2.148497 3.873260 1.085126 3.405411 2.156093 48 H 3.870434 2.148661 3.405348 1.085259 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783883 0.000000 33 H 8.380286 3.332842 0.000000 34 H 9.920673 2.584792 1.778015 0.000000 35 H 8.192141 3.060971 4.229588 4.693584 0.000000 36 H 9.928381 2.507233 4.721795 4.534489 1.774433 37 H 8.966925 2.494077 4.893876 4.846992 1.771479 38 H 8.752845 4.029573 2.530173 3.481948 3.435351 39 H 10.502756 4.265200 4.499873 4.658862 3.436689 40 H 13.955011 4.532551 6.140697 4.716365 6.500009 41 H 12.985090 5.765341 6.577583 6.222559 5.505522 42 H 12.007924 4.691681 3.661283 2.551103 6.698985 43 H 6.624243 5.163919 4.560424 5.123439 5.945211 44 H 11.489090 6.871962 4.779017 5.185003 7.107950 45 H 4.583758 6.837348 5.824336 6.855579 6.700609 46 H 4.602248 5.552929 4.601245 6.023851 3.677743 47 H 2.670341 8.953002 7.659827 8.960653 8.171585 48 H 2.672290 8.036032 6.797451 8.364090 5.964772 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939792 4.787702 0.000000 39 H 3.038754 4.594895 2.424417 0.000000 40 H 5.031189 6.238580 6.008750 4.951956 0.000000 41 H 4.445119 6.215393 4.761338 2.507167 4.296900 42 H 6.203439 7.000744 4.557452 5.314254 4.187870 43 H 6.859623 5.707580 6.547973 8.248383 9.326260 44 H 7.130896 8.289249 3.761428 4.620301 6.629590 45 H 8.014137 6.791972 7.371856 9.223485 11.154014 46 H 5.411060 4.760337 4.497385 5.995888 9.516042 47 H 9.723189 8.540037 8.778381 10.683613 13.273434 48 H 7.736589 7.048972 6.570468 8.079620 11.952465 41 42 43 44 45 41 H 0.000000 42 H 6.095980 0.000000 43 H 10.412429 7.442631 0.000000 44 H 5.535109 4.159676 9.261939 0.000000 45 H 11.589544 9.141069 2.237201 10.188725 0.000000 46 H 8.462110 8.171993 4.788138 7.875236 4.292683 47 H 13.152596 11.147094 4.694602 11.507047 2.460853 48 H 10.518083 10.390233 6.337949 9.536891 4.956746 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487992 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910857 0.0614867 0.0598792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1413044246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1368034351 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001216 -0.000004443 -0.000002052 2 9 -0.000000842 -0.000002866 -0.000003109 3 9 0.000000610 0.000002713 -0.000004561 4 8 0.000000605 0.000002049 0.000000395 5 7 -0.000000366 -0.000001389 0.000002695 6 7 -0.000000059 -0.000000452 -0.000000933 7 7 0.000000207 0.000000453 0.000004011 8 7 -0.000000291 -0.000001487 0.000004260 9 7 0.000000872 0.000002542 0.000005351 10 6 -0.000000025 0.000000313 -0.000000774 11 6 -0.000000151 -0.000000469 -0.000002787 12 6 -0.000000462 -0.000001847 0.000000976 13 6 0.000000210 0.000000851 -0.000001694 14 6 0.000000348 0.000001679 -0.000004252 15 6 -0.000000491 -0.000001581 -0.000001834 16 6 -0.000000346 -0.000000697 -0.000002863 17 6 0.000000834 0.000003123 -0.000001687 18 6 -0.000000515 -0.000001918 -0.000000103 19 6 -0.000000018 -0.000000107 -0.000003793 20 6 0.000000871 0.000003773 -0.000002658 21 6 -0.000000474 -0.000002231 0.000002912 22 6 -0.000001092 -0.000004192 -0.000000735 23 6 0.000000455 0.000002096 -0.000003574 24 6 -0.000000272 -0.000000995 0.000000943 25 6 0.000000269 0.000000664 0.000005136 26 6 -0.000000624 -0.000002418 0.000001679 27 6 0.000000477 0.000001340 0.000001517 28 6 -0.000000275 -0.000001476 0.000002662 29 6 0.000000670 0.000002212 0.000002742 30 6 0.000000332 0.000000847 0.000003208 31 6 0.000000289 0.000001682 0.000004577 32 1 -0.000000546 -0.000001647 -0.000003847 33 1 -0.000000449 -0.000001935 0.000001960 34 1 -0.000000881 -0.000003336 0.000000073 35 1 0.000000697 0.000002907 -0.000003260 36 1 0.000000525 0.000002456 -0.000004996 37 1 0.000000172 0.000001161 -0.000005793 38 1 0.000000618 0.000002272 0.000001887 39 1 0.000001180 0.000004411 -0.000000951 40 1 -0.000000445 -0.000001391 -0.000004657 41 1 0.000001389 0.000005526 -0.000002605 42 1 -0.000000951 -0.000003847 0.000001816 43 1 -0.000001545 -0.000005672 -0.000000302 44 1 0.000000603 0.000001737 0.000006271 45 1 -0.000001087 -0.000004207 0.000001273 46 1 0.000000679 0.000002375 0.000001075 47 1 -0.000000617 -0.000002592 0.000003275 48 1 0.000001127 0.000004013 0.000003128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000002361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000035 Search for a local minimum. Step number 23 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 23 Trust test= 0.00D+00 RLast= 8.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 1 ITU= -1 0 0 Eigenvalues --- 0.00166 0.00172 0.00246 0.00458 0.00556 Eigenvalues --- 0.00702 0.00967 0.01214 0.01479 0.01521 Eigenvalues --- 0.01624 0.01819 0.01956 0.01996 0.02045 Eigenvalues --- 0.02070 0.02120 0.02130 0.02171 0.02173 Eigenvalues --- 0.02180 0.02193 0.02208 0.02214 0.02234 Eigenvalues --- 0.02240 0.02258 0.02269 0.02280 0.02397 Eigenvalues --- 0.02468 0.03044 0.03073 0.04017 0.04167 Eigenvalues --- 0.04756 0.04981 0.05243 0.05439 0.05576 Eigenvalues --- 0.05639 0.05727 0.05944 0.06373 0.06838 Eigenvalues --- 0.07622 0.08174 0.08357 0.09323 0.12451 Eigenvalues --- 0.15150 0.15404 0.15989 0.15994 0.15998 Eigenvalues --- 0.16001 0.16005 0.16007 0.16012 0.16015 Eigenvalues --- 0.16044 0.16054 0.16140 0.16436 0.17305 Eigenvalues --- 0.18438 0.18970 0.20060 0.21503 0.22101 Eigenvalues --- 0.22399 0.22975 0.23491 0.23643 0.23877 Eigenvalues --- 0.24089 0.24588 0.24829 0.24924 0.25028 Eigenvalues --- 0.25107 0.25426 0.25638 0.25948 0.26140 Eigenvalues --- 0.27962 0.28221 0.28831 0.30246 0.30668 Eigenvalues --- 0.31892 0.32921 0.33773 0.33920 0.34453 Eigenvalues --- 0.34535 0.34629 0.34658 0.34846 0.35252 Eigenvalues --- 0.35384 0.35420 0.35469 0.35586 0.35748 Eigenvalues --- 0.35783 0.35888 0.35922 0.36036 0.37045 Eigenvalues --- 0.37452 0.40610 0.41500 0.42424 0.43192 Eigenvalues --- 0.44044 0.45113 0.45125 0.45465 0.46403 Eigenvalues --- 0.46958 0.47059 0.47291 0.47478 0.48020 Eigenvalues --- 0.48311 0.48493 0.48882 0.50441 0.51498 Eigenvalues --- 0.53173 0.53930 0.57138 0.57863 0.60718 Eigenvalues --- 0.63138 0.65210 1.23392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.29436325D-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= 1.66477644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000155 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 3.32492 -0.00000 0.00000 -0.00000 -0.00000 3.32492 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.56928 -0.00000 0.00000 -0.00000 -0.00000 2.56928 R4 2.53326 0.00000 0.00000 0.00000 0.00000 2.53326 R5 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R6 1.84063 0.00000 0.00000 0.00000 0.00000 1.84063 R7 2.57056 0.00000 0.00000 -0.00000 -0.00000 2.57056 R8 2.73470 0.00000 0.00000 0.00000 0.00000 2.73470 R9 2.54751 -0.00000 0.00000 -0.00000 -0.00000 2.54751 R10 2.45355 0.00000 0.00000 0.00000 0.00000 2.45355 R11 2.60098 0.00000 0.00000 0.00000 0.00000 2.60098 R12 2.51066 0.00000 0.00000 0.00000 0.00000 2.51066 R13 2.49828 -0.00000 0.00000 -0.00000 -0.00000 2.49828 R14 2.55922 -0.00000 0.00000 -0.00000 -0.00000 2.55922 R15 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 R16 2.94654 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00170 D121 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D124 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.403536D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730863 -1.534680 2.594435 2 9 0 -3.553973 -0.958606 1.754158 3 9 0 -6.968292 -0.968294 -1.457297 4 8 0 -0.806740 0.324177 -1.242198 5 7 0 -2.179170 1.995270 0.817348 6 7 0 1.579170 -1.054155 0.211636 7 7 0 -1.962193 2.760219 -0.286347 8 7 0 -3.823826 3.453646 0.814973 9 7 0 8.723773 0.738504 -1.710626 10 6 0 -1.513731 -0.180209 -0.133323 11 6 0 -0.856692 -1.544532 0.238373 12 6 0 -1.372953 0.814585 1.041417 13 6 0 -2.986639 -0.400615 -0.481967 14 6 0 -0.766547 -2.453883 -0.982209 15 6 0 0.496960 -1.363076 0.859046 16 6 0 -3.939584 -0.779090 0.462802 17 6 0 -3.447638 -0.224860 -1.788353 18 6 0 2.662805 -0.926881 1.050657 19 6 0 -5.278871 -0.974965 0.170454 20 6 0 -4.780904 -0.412391 -2.135730 21 6 0 -3.297683 2.415308 1.441709 22 6 0 2.386149 -1.148453 2.380886 23 6 0 -5.677612 -0.784501 -1.145168 24 6 0 3.964310 -0.576062 0.479908 25 6 0 -2.976903 3.615933 -0.229276 26 6 0 5.122763 -0.507046 1.268598 27 6 0 4.066877 -0.297376 -0.891489 28 6 0 6.344018 -0.170036 0.712333 29 6 0 5.284700 0.040291 -1.457489 30 6 0 6.437395 0.107903 -0.660676 31 6 0 7.693336 0.454392 -1.237921 32 1 0 -1.511457 -2.000794 0.991029 33 1 0 -0.322092 1.109997 1.118405 34 1 0 -1.687086 0.376552 1.990292 35 1 0 -0.103436 -2.011876 -1.726855 36 1 0 -1.752438 -2.597222 -1.432278 37 1 0 -0.369692 -3.432313 -0.702355 38 1 0 -1.020952 1.272070 -1.307932 39 1 0 -2.720782 0.060975 -2.541472 40 1 0 -5.983189 -1.262477 0.940919 41 1 0 -5.129146 -0.273988 -3.152593 42 1 0 -3.673300 1.939380 2.337632 43 1 0 3.057197 -1.110483 3.227276 44 1 0 -3.097161 4.390678 -0.973275 45 1 0 5.070751 -0.725314 2.331558 46 1 0 3.169426 -0.349909 -1.498737 47 1 0 7.235320 -0.120441 1.329278 48 1 0 5.356465 0.255467 -2.518778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404287 0.000000 3 F 8.718619 4.687335 0.000000 4 O 4.532034 4.262741 6.299323 0.000000 5 N 4.907839 3.390145 6.073913 2.986277 0.000000 6 N 2.574542 5.360751 8.709295 3.115445 4.877602 7 N 5.830747 4.530683 6.350903 2.860599 1.360282 8 N 6.985348 4.519166 5.882554 4.809194 2.198127 9 N 9.358822 12.869652 15.786648 9.551009 11.262517 10 C 3.783313 2.886360 5.668000 1.408490 2.465623 11 C 2.841031 3.149005 6.368595 2.384672 3.822874 12 C 3.515246 2.899837 6.382010 2.403330 1.447139 13 C 4.956831 2.373495 4.138489 2.419758 2.842621 14 C 3.984916 4.182499 6.394867 2.790488 5.002886 15 C 1.759470 4.168318 7.826320 2.993607 4.294403 16 C 5.189205 1.359603 3.591052 3.733488 3.304820 17 C 6.195509 3.619264 3.613489 2.752102 3.650708 18 C 2.546580 6.256536 9.952365 4.342819 5.660223 19 C 6.504296 2.341722 2.346009 4.866550 4.341534 20 C 7.349393 4.115208 2.356685 4.139434 4.613732 21 C 5.758504 3.398030 5.772900 4.216751 1.348084 22 C 1.713110 5.976109 10.112847 5.048754 5.759322 23 C 7.457611 3.598090 1.340544 4.996396 4.880338 24 C 3.980622 7.635091 11.109833 5.151601 6.668430 25 C 6.946200 5.019305 6.201158 4.070783 2.087665 26 C 4.701348 8.702035 12.403099 6.492614 7.731975 27 C 4.981123 8.094073 11.070015 4.925593 6.869458 28 C 6.075532 9.983860 13.511555 7.429521 8.794562 29 C 6.295717 9.456986 12.294432 6.101851 8.044015 30 C 6.771879 10.334229 13.472389 7.270656 8.943819 31 C 8.192643 11.723952 14.732125 8.501075 10.201216 32 H 2.795741 2.416690 6.069383 3.299912 4.055187 33 H 3.206508 3.889518 7.424656 2.534728 2.079203 34 H 3.140744 2.307309 6.448692 3.350634 2.058688 35 H 4.426886 5.013286 6.948955 2.487302 5.180624 36 H 4.848731 4.010481 5.464354 3.076531 5.131657 37 H 3.959931 4.721580 7.083985 3.820165 5.919660 38 H 5.116168 4.557247 6.357075 0.974018 2.526124 39 H 6.390423 4.492904 4.502907 2.328292 3.913631 40 H 6.920022 2.579687 2.609294 5.837730 5.009865 41 H 8.304058 5.198661 2.595872 4.763465 5.441721 42 H 5.615308 2.958548 5.806293 4.862225 2.132325 43 H 2.447910 6.775006 11.066882 6.079841 6.547748 44 H 7.905200 6.021827 6.628614 4.674910 3.128420 45 H 4.422534 8.647177 12.623511 6.958310 7.890233 46 H 4.909616 7.493726 10.156646 4.041052 6.282643 47 H 6.775593 10.830137 14.499188 8.454875 9.662863 48 H 7.123607 9.956297 12.430767 6.294401 8.422734 6 7 8 9 10 6 N 0.000000 7 N 5.228641 0.000000 8 N 7.062341 2.271438 0.000000 9 N 7.612757 10.968399 13.084071 0.000000 10 C 3.232462 2.978364 4.409162 10.398962 0.000000 11 C 2.484876 4.475304 5.841074 10.039730 1.559242 12 C 3.591066 2.428097 3.608698 10.465343 1.545783 13 C 4.664205 3.328457 4.151899 11.829663 1.529572 14 C 2.981089 5.394502 6.890263 10.039327 2.539387 15 C 1.298365 4.935678 6.470854 8.871320 2.535122 16 C 5.531310 4.122864 4.248939 12.937832 2.568810 17 C 5.473252 3.656948 4.522193 12.209724 2.545804 18 C 1.376379 6.064065 7.830770 6.865387 4.404858 19 C 6.858622 5.016037 4.705865 14.231953 3.860078 20 C 6.809738 4.629342 4.956702 13.560295 3.839006 21 C 6.110152 2.211036 1.322033 12.540507 3.521353 22 C 2.316410 6.426502 7.886393 7.776025 4.740022 23 C 7.387457 5.206434 5.023999 14.492729 4.327460 24 C 2.447332 6.844074 8.775299 5.401761 5.526453 25 C 6.539260 1.328586 1.354279 12.140009 4.069493 26 C 3.738121 7.955468 9.794607 4.836780 6.790822 27 C 2.824586 6.787103 8.901988 4.840528 5.633092 28 C 4.871975 8.864361 10.794752 3.515595 7.903130 29 C 4.208888 7.828603 9.989010 3.518353 6.929696 30 C 5.070864 8.816347 10.893310 2.593757 7.973802 31 C 6.462194 9.972540 12.077041 1.168748 9.294780 32 H 3.324989 4.949960 5.926970 10.934470 2.139790 33 H 3.020030 2.717810 4.224560 9.485204 2.156724 34 H 3.984842 3.307664 3.926264 11.055035 2.202221 35 H 2.739733 5.320050 7.083370 9.245781 2.807719 36 H 4.022824 5.482639 6.778923 10.997979 2.754309 37 H 3.207660 6.407541 7.851736 10.055021 3.494110 38 H 3.805397 2.035720 4.137887 9.767626 1.931749 39 H 5.226156 3.598189 4.898229 11.494660 2.704501 40 H 7.600298 5.818649 5.188500 15.077445 4.722431 41 H 7.545078 5.239406 5.598277 13.964519 4.711265 42 H 6.408553 3.238353 2.152708 13.096485 3.906663 43 H 3.358843 7.247217 8.602265 7.740266 5.749123 44 H 7.274496 2.102004 2.145671 12.394214 4.909763 45 H 4.097968 8.274338 9.943704 5.641506 7.051821 46 H 2.439314 6.121789 8.290107 5.663948 4.881098 47 H 5.840632 9.772547 11.633715 3.492033 8.870663 48 H 4.841304 8.051104 10.277159 3.496455 7.285589 11 12 13 14 15 11 C 0.000000 12 C 2.544963 0.000000 13 C 2.522718 2.530097 0.000000 14 C 1.524750 3.891743 3.065119 0.000000 15 C 1.500178 2.876115 3.854880 2.485262 0.000000 16 C 3.184414 3.076067 1.394252 3.867965 4.492323 17 C 3.544313 3.659557 1.396444 3.578640 4.885090 18 C 3.664445 4.395467 5.877253 4.269043 2.217626 19 C 4.459225 4.383750 2.451502 4.886399 5.829666 20 C 4.724145 4.818077 2.440176 4.649018 6.142339 21 C 4.804872 2.535180 3.424428 5.999254 5.386558 22 C 3.906823 4.447307 6.133681 4.791038 2.435385 23 C 5.072780 5.086091 2.797953 5.189601 6.517435 24 C 4.923244 5.543966 7.019378 5.295753 3.575703 25 C 5.598606 3.469131 4.024500 6.503479 6.167876 26 C 6.155618 6.632695 8.296879 6.598506 4.722137 27 C 5.203222 5.879144 7.066148 5.293462 4.116357 28 C 7.346027 7.786490 9.409606 7.658170 5.969335 29 C 6.565387 7.153209 8.340328 6.562345 5.500748 30 C 7.532765 8.024840 9.439435 7.652641 6.305720 31 C 8.903827 9.355357 10.740780 8.949473 7.712865 32 H 1.096988 2.819234 2.628013 2.157278 2.111360 33 H 2.847241 1.094306 3.455857 4.160692 2.618053 34 H 2.729348 1.091292 2.899119 4.206485 3.012653 35 H 2.155905 4.154983 3.529698 1.090681 2.732819 36 H 2.168314 4.231264 2.692847 1.093201 3.439923 37 H 2.164683 4.699299 4.011006 1.092309 2.733276 38 H 3.217342 2.419222 2.709985 3.748806 3.734145 39 H 3.712145 3.901494 2.127276 3.546103 4.893394 40 H 5.182094 5.057525 3.427350 5.686055 6.481447 41 H 5.600607 5.734431 3.426166 5.338050 6.995172 42 H 4.947506 2.870006 3.727898 6.226661 5.521186 43 H 4.943731 5.301896 7.126735 5.843416 3.496732 44 H 6.458677 4.452002 4.817685 7.230481 7.027146 45 H 6.339332 6.749598 8.540661 6.931309 4.847123 46 H 4.544701 5.333070 6.239674 4.492815 3.705094 47 H 8.288472 8.663689 10.384967 8.649728 6.868097 48 H 7.031728 7.633654 8.613154 6.869709 6.135484 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630155 6.774240 0.000000 19 C 1.384747 2.784421 7.990450 0.000000 20 C 2.755841 1.390481 8.113358 2.425479 0.000000 21 C 3.402128 4.174480 6.844748 4.127366 4.795196 22 C 6.620451 7.229706 1.376641 7.979263 8.503427 23 C 2.367771 2.387398 8.625803 1.387852 1.386998 24 C 7.906519 7.759209 1.463811 9.256958 9.129464 25 C 4.552137 4.171810 7.354026 5.151231 4.807949 26 C 9.102167 9.103645 2.505026 10.469903 10.472872 27 C 8.134468 7.568194 2.477827 9.430263 8.935581 28 C 10.304644 10.106086 3.773409 11.663323 11.486257 29 C 9.457606 8.742625 3.755070 10.736385 10.098580 30 C 10.475240 9.954711 4.271648 11.795520 11.326815 31 C 11.821115 11.175225 5.696644 13.126490 12.536509 32 H 2.769005 3.824619 4.310604 3.989872 4.794678 33 H 4.133366 4.472150 3.614287 5.460343 5.726087 34 H 2.956769 4.211817 4.637176 4.247274 5.217107 35 H 4.585891 3.792216 4.067416 5.608930 4.960267 36 H 3.417681 2.937447 5.333795 4.199547 3.799992 37 H 4.597968 4.576123 4.306539 5.558812 5.534735 38 H 3.982608 2.891437 4.895753 5.036335 4.202369 39 H 3.349156 1.084992 6.546928 3.869306 2.152395 40 H 2.153736 3.867118 8.653200 1.082748 3.410852 41 H 3.839436 2.165879 8.877392 3.399475 1.083715 42 H 3.313001 4.664613 7.072339 3.970886 5.173837 43 H 7.530411 8.261583 2.219668 8.879897 9.522868 44 H 5.431251 4.700040 8.096292 5.904075 5.220705 45 H 9.202243 9.475604 2.734875 10.575792 10.821724 46 H 7.387141 6.624580 2.662513 8.634270 7.976053 47 H 11.227781 11.129066 4.651437 12.596748 12.509243 48 H 9.817161 8.847399 4.625432 11.038855 10.166564 21 22 23 24 25 21 C 0.000000 22 C 6.774098 0.000000 23 C 4.753396 8.808505 0.000000 24 C 7.912642 2.536127 9.780132 0.000000 25 C 2.082448 7.633783 5.243711 8.139791 0.000000 26 C 8.914822 3.022854 11.070292 1.403143 9.211253 27 C 8.187748 3.775926 9.759955 1.403181 8.085008 28 C 10.008916 4.405236 12.179798 2.425261 10.104443 29 C 9.365007 4.954577 10.997732 2.424217 9.085582 30 C 10.223302 5.219399 12.157489 2.808005 10.055913 31 C 11.481643 6.620507 13.428541 4.233014 11.174377 32 H 4.784943 4.224869 4.837309 5.681120 5.931635 33 H 3.265350 3.745534 6.115103 4.650130 3.891527 34 H 2.655466 4.366857 5.206098 5.926804 4.133244 35 H 6.312130 4.880274 5.737269 4.845402 6.493981 36 H 5.981057 5.810942 4.333057 6.357888 6.445915 37 H 6.882211 4.724093 5.948194 5.323485 7.529882 38 H 3.748470 5.574464 5.093178 5.609349 3.237736 39 H 4.662771 7.195351 3.377475 7.363763 4.248478 40 H 4.581358 8.493075 2.161851 9.981805 5.848589 41 H 5.629759 9.373566 2.142707 9.796798 5.320659 42 H 1.081792 6.800992 4.854554 8.252979 3.144012 43 H 7.483579 1.080798 9.773507 2.942191 8.408158 44 H 3.126410 8.485226 5.785391 8.754691 1.080845 45 H 8.982541 2.718192 11.296833 2.162197 9.495738 46 H 7.623396 4.037657 8.864760 2.144300 7.424069 47 H 10.834520 5.067262 13.164637 3.410063 10.985403 48 H 9.759337 5.899193 11.167775 3.409055 9.272517 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716832 3.719728 2.452357 2.453817 1.425010 32 H 6.805968 6.128892 8.070801 7.506598 8.388026 33 H 5.681886 5.028262 6.800030 6.262237 7.061160 34 H 6.904754 6.470466 8.150495 7.784989 8.550263 35 H 6.208898 4.585723 7.135242 5.771997 6.957922 36 H 7.676715 6.280618 8.720274 7.515212 8.659471 37 H 6.527550 5.435692 7.597217 6.678425 7.672765 38 H 6.895578 5.340654 7.771996 6.426577 7.576356 39 H 8.738449 6.994510 9.633858 8.078563 9.349428 40 H 11.136437 10.261236 12.377630 11.593743 12.598173 41 H 11.167045 9.469951 12.107104 10.555583 11.838090 42 H 9.192310 8.679898 10.365225 9.912378 10.703752 43 H 2.909832 4.317965 4.244122 5.313480 5.293994 44 H 9.827555 8.562008 10.619663 9.455999 10.456942 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390923 1.084863 3.872882 2.151357 3.404638 47 H 2.148497 3.873260 1.085126 3.405411 2.156093 48 H 3.870434 2.148661 3.405348 1.085259 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783883 0.000000 33 H 8.380285 3.332842 0.000000 34 H 9.920672 2.584791 1.778015 0.000000 35 H 8.192142 3.060971 4.229587 4.693583 0.000000 36 H 9.928382 2.507233 4.721795 4.534489 1.774433 37 H 8.966925 2.494077 4.893875 4.846991 1.771479 38 H 8.752846 4.029573 2.530175 3.481949 3.435351 39 H 10.502756 4.265199 4.499873 4.658863 3.436687 40 H 13.955011 4.532550 6.140697 4.716365 6.500009 41 H 12.985090 5.765340 6.577584 6.222560 5.505520 42 H 12.007921 4.691682 3.661282 2.551102 6.698986 43 H 6.624243 5.163918 4.560423 5.123438 5.945211 44 H 11.489091 6.871962 4.779017 5.185003 7.107951 45 H 4.583758 6.837348 5.824334 6.855576 6.700610 46 H 4.602248 5.552929 4.601245 6.023851 3.677743 47 H 2.670341 8.953002 7.659825 8.960651 8.171585 48 H 2.672290 8.036032 6.797450 8.364089 5.964772 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939791 4.787702 0.000000 39 H 3.038752 4.594893 2.424417 0.000000 40 H 5.031189 6.238580 6.008749 4.951956 0.000000 41 H 4.445116 6.215391 4.761337 2.507167 4.296900 42 H 6.203442 7.000745 4.557454 5.314259 4.187874 43 H 6.859623 5.707580 6.547974 8.248382 9.326259 44 H 7.130898 8.289251 3.761430 4.620306 6.629590 45 H 8.014138 6.791973 7.371857 9.223484 11.154013 46 H 5.411060 4.760336 4.497387 5.995888 9.516043 47 H 9.723190 8.540038 8.778382 10.683613 13.273434 48 H 7.736589 7.048972 6.570470 8.079620 11.952465 41 42 43 44 45 41 H 0.000000 42 H 6.095988 0.000000 43 H 10.412429 7.442628 0.000000 44 H 5.535115 4.159676 9.261940 0.000000 45 H 11.589543 9.141064 2.237200 10.188724 0.000000 46 H 8.462110 8.171993 4.788138 7.875239 4.292683 47 H 13.152595 11.147090 4.694602 11.507046 2.460853 48 H 10.518084 10.390233 6.337949 9.536894 4.956746 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487992 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910856 0.0614867 0.0598792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1412386891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3106.1367376995 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 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 -0.000001224 -0.000004478 -0.000002057 2 9 -0.000000837 -0.000002881 -0.000003057 3 9 0.000000609 0.000002711 -0.000004563 4 8 0.000000570 0.000002095 0.000000405 5 7 -0.000000347 -0.000001361 0.000002678 6 7 -0.000000090 -0.000000468 -0.000000883 7 7 0.000000285 0.000000501 0.000004006 8 7 -0.000000212 -0.000001339 0.000004401 9 7 0.000000832 0.000002535 0.000005370 10 6 0.000000009 0.000000277 -0.000000773 11 6 -0.000000180 -0.000000441 -0.000002779 12 6 -0.000000447 -0.000001796 0.000000963 13 6 0.000000200 0.000000881 -0.000001741 14 6 0.000000332 0.000001657 -0.000004286 15 6 -0.000000463 -0.000001532 -0.000001859 16 6 -0.000000295 -0.000000679 -0.000002874 17 6 0.000000821 0.000003134 -0.000001702 18 6 -0.000000515 -0.000001926 -0.000000137 19 6 -0.000000067 -0.000000114 -0.000003806 20 6 0.000000901 0.000003775 -0.000002654 21 6 -0.000000566 -0.000002321 0.000002826 22 6 -0.000001106 -0.000004181 -0.000000702 23 6 0.000000462 0.000002111 -0.000003612 24 6 -0.000000273 -0.000001014 0.000000991 25 6 0.000000198 0.000000495 0.000005039 26 6 -0.000000656 -0.000002421 0.000001676 27 6 0.000000392 0.000001311 0.000001561 28 6 -0.000000315 -0.000001511 0.000002821 29 6 0.000000579 0.000002215 0.000002645 30 6 0.000000282 0.000000830 0.000003264 31 6 0.000000585 0.000001757 0.000004442 32 1 -0.000000528 -0.000001661 -0.000003862 33 1 -0.000000453 -0.000001928 0.000001957 34 1 -0.000000882 -0.000003353 0.000000089 35 1 0.000000695 0.000002901 -0.000003255 36 1 0.000000537 0.000002459 -0.000004989 37 1 0.000000174 0.000001165 -0.000005788 38 1 0.000000635 0.000002242 0.000001916 39 1 0.000001155 0.000004395 -0.000000924 40 1 -0.000000464 -0.000001400 -0.000004637 41 1 0.000001395 0.000005523 -0.000002578 42 1 -0.000000966 -0.000003861 0.000001835 43 1 -0.000001522 -0.000005658 -0.000000304 44 1 0.000000608 0.000001740 0.000006279 45 1 -0.000001079 -0.000004207 0.000001266 46 1 0.000000668 0.000002379 0.000001054 47 1 -0.000000579 -0.000002586 0.000003279 48 1 0.000001144 0.000004029 0.000003057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000002361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 Search for a local minimum. Step number 24 out of a maximum of 200 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 Trust test= 0.00D+00 RLast= 7.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 1 -1 0 0 Eigenvalues --- 0.00168 0.00201 0.00249 0.00457 0.00556 Eigenvalues --- 0.00684 0.00968 0.01210 0.01473 0.01519 Eigenvalues --- 0.01611 0.01819 0.01956 0.01989 0.02046 Eigenvalues --- 0.02070 0.02120 0.02130 0.02171 0.02172 Eigenvalues --- 0.02180 0.02193 0.02207 0.02214 0.02234 Eigenvalues --- 0.02240 0.02258 0.02269 0.02280 0.02396 Eigenvalues --- 0.02468 0.03031 0.03084 0.04007 0.04142 Eigenvalues --- 0.04750 0.04973 0.05241 0.05424 0.05571 Eigenvalues --- 0.05634 0.05720 0.05936 0.06379 0.06837 Eigenvalues --- 0.07586 0.08126 0.08353 0.09335 0.12493 Eigenvalues --- 0.15132 0.15427 0.15982 0.15989 0.15998 Eigenvalues --- 0.16000 0.16006 0.16007 0.16013 0.16016 Eigenvalues --- 0.16043 0.16056 0.16129 0.16447 0.17178 Eigenvalues --- 0.18373 0.19013 0.20076 0.21451 0.22096 Eigenvalues --- 0.22403 0.22974 0.23492 0.23632 0.23845 Eigenvalues --- 0.24051 0.24536 0.24762 0.24911 0.25012 Eigenvalues --- 0.25103 0.25378 0.25526 0.25923 0.26162 Eigenvalues --- 0.27905 0.28204 0.28842 0.30131 0.30670 Eigenvalues --- 0.31924 0.32803 0.33697 0.33848 0.34455 Eigenvalues --- 0.34536 0.34545 0.34671 0.34844 0.35247 Eigenvalues --- 0.35389 0.35420 0.35455 0.35580 0.35749 Eigenvalues --- 0.35759 0.35888 0.35914 0.36001 0.36972 Eigenvalues --- 0.37473 0.40544 0.41523 0.42422 0.43239 Eigenvalues --- 0.44061 0.44938 0.45187 0.45516 0.46512 Eigenvalues --- 0.46904 0.47064 0.47222 0.47482 0.48025 Eigenvalues --- 0.48229 0.48522 0.48910 0.50237 0.51534 Eigenvalues --- 0.53183 0.53926 0.57102 0.57896 0.60578 Eigenvalues --- 0.61902 0.64524 1.23242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.27302703D-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= 1.68308378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00000 0.00000 -0.00000 -0.00000 3.32492 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.56928 -0.00000 0.00000 -0.00000 -0.00000 2.56928 R4 2.53326 0.00000 0.00000 0.00000 0.00000 2.53326 R5 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R6 1.84063 0.00000 0.00000 0.00000 0.00000 1.84063 R7 2.57056 0.00000 0.00000 0.00000 0.00000 2.57056 R8 2.73470 -0.00000 0.00000 -0.00000 -0.00000 2.73470 R9 2.54751 -0.00000 0.00000 -0.00000 -0.00000 2.54751 R10 2.45355 0.00000 0.00000 0.00000 0.00000 2.45355 R11 2.60098 -0.00000 0.00000 -0.00000 -0.00000 2.60098 R12 2.51066 0.00000 0.00000 0.00000 0.00000 2.51066 R13 2.49828 -0.00000 0.00000 -0.00000 -0.00000 2.49828 R14 2.55922 0.00000 0.00000 0.00000 0.00000 2.55922 R15 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 R16 2.94654 0.00000 0.00000 0.00000 0.00000 2.94654 R17 2.92111 -0.00000 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0.00000 -0.00000 -0.00000 0.00531 D86 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D87 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D89 -3.07595 0.00000 0.00000 0.00000 0.00000 -3.07595 D90 0.06741 0.00000 0.00000 0.00000 0.00000 0.06741 D91 0.06969 -0.00000 0.00000 0.00000 0.00000 0.06969 D92 -3.07015 -0.00000 0.00000 0.00000 0.00000 -3.07015 D93 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D96 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D97 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D100 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D101 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D102 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D103 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D104 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D105 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D107 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D108 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D109 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00449 0.00000 0.00000 -0.00000 -0.00000 -0.00449 D113 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D114 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D115 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D116 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D117 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D119 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D120 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D121 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D124 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.924406D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7595 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7131 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3596 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3405 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4085 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3603 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4471 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3481 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2984 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3764 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3286 -DE/DX = 0.0 ! ! R13 R(8,21) 1.322 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3543 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1687 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5592 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5296 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5002 -DE/DX = 0.0 ! ! R21 R(11,32) 1.097 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0943 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0913 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3943 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3964 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0923 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3847 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3905 -DE/DX = 0.0 ! ! R31 R(17,39) 1.085 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3766 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4638 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3879 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0827 -DE/DX = 0.0 ! ! R36 R(20,23) 1.387 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0818 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0808 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4031 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0808 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3836 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0864 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0849 -DE/DX = 0.0 ! ! R47 R(28,30) 1.404 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0851 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4029 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.425 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.0554 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.9321 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7073 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4457 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.146 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9796 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.8597 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.1678 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8279 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7919 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.8245 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0943 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5133 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7111 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.8501 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.9017 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.02 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.4866 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.6623 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.7592 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.8948 -DE/DX = 0.0 ! ! A22 A(5,12,33) 109.0042 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5625 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3399 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.102 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8814 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8761 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8635 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2602 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.925 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7597 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.5241 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.6844 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4839 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4021 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8416 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0796 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.0705 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0515 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1393 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.806 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2273 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.4749 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.2964 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5779 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9792 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4425 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2966 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0956 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6077 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5334 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.689 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.7776 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.8156 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3155 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8677 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.5437 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6789 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.7765 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5891 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5351 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.8758 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7825 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5818 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6356 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.6942 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.1366 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.1671 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9788 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.037 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9833 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8107 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.4884 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.7007 -DE/DX = 0.0 ! ! A75 A(26,28,30) 120.0057 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5001 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.494 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.1459 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4126 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.4415 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.4231 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1922 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3846 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.96 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9997 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4044 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.5942 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3801 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9454 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.0637 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -44.2436 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.7011 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.3612 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 1.0051 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.0818 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.1076 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.0125 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 110.2337 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.5768 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -12.672 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.4104 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 178.9715 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.5776 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.8043 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.305 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 178.647 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0013 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7939 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.3226 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.1733 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.115 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.2884 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4814 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.966 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1085 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.724 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.0527 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.0781 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.2456 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.9777 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.9725 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.1949 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9716 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.6269 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.9612 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.1323 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.6229 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.7891 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.382 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3867 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9748 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.8541 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.0676 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7743 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.326 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.832 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.2528 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.5891 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.195 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9253 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.0835 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.4439 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.4358 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.2776 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.0817 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.7981 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.3602 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 103.3823 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -75.4985 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -132.5814 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 48.5378 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -12.7909 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 168.3283 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.2158 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.5444 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6329 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.3043 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.7432 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.6899 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1088 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4581 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6106 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2319 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2702 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.5723 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.1044 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.973 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6594 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4181 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.304 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.9449 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9187 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2778 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.2388 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.862 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.9928 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.9064 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9446 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0348 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.2137 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8068 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8769 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1438 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0472 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9321 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8162 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5377 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0839 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5622 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8437 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0023 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0587 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9047 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0538 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9067 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.596 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.257 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0038 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9438 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8464 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.1013 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0026 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9517 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8518 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0973 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0274 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9764 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9756 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730863 -1.534680 2.594435 2 9 0 -3.553973 -0.958606 1.754158 3 9 0 -6.968292 -0.968294 -1.457297 4 8 0 -0.806740 0.324177 -1.242198 5 7 0 -2.179170 1.995270 0.817348 6 7 0 1.579170 -1.054155 0.211636 7 7 0 -1.962193 2.760219 -0.286347 8 7 0 -3.823826 3.453646 0.814973 9 7 0 8.723773 0.738504 -1.710626 10 6 0 -1.513731 -0.180209 -0.133323 11 6 0 -0.856692 -1.544532 0.238373 12 6 0 -1.372953 0.814585 1.041417 13 6 0 -2.986639 -0.400615 -0.481967 14 6 0 -0.766547 -2.453883 -0.982209 15 6 0 0.496960 -1.363076 0.859046 16 6 0 -3.939584 -0.779090 0.462802 17 6 0 -3.447638 -0.224860 -1.788353 18 6 0 2.662805 -0.926881 1.050657 19 6 0 -5.278871 -0.974965 0.170454 20 6 0 -4.780904 -0.412391 -2.135730 21 6 0 -3.297683 2.415308 1.441709 22 6 0 2.386149 -1.148453 2.380886 23 6 0 -5.677612 -0.784501 -1.145168 24 6 0 3.964310 -0.576062 0.479908 25 6 0 -2.976903 3.615933 -0.229276 26 6 0 5.122763 -0.507046 1.268598 27 6 0 4.066877 -0.297376 -0.891489 28 6 0 6.344018 -0.170036 0.712333 29 6 0 5.284700 0.040291 -1.457489 30 6 0 6.437395 0.107903 -0.660676 31 6 0 7.693336 0.454392 -1.237921 32 1 0 -1.511457 -2.000794 0.991029 33 1 0 -0.322092 1.109997 1.118405 34 1 0 -1.687086 0.376552 1.990292 35 1 0 -0.103436 -2.011876 -1.726855 36 1 0 -1.752438 -2.597222 -1.432278 37 1 0 -0.369692 -3.432313 -0.702355 38 1 0 -1.020952 1.272070 -1.307932 39 1 0 -2.720782 0.060975 -2.541472 40 1 0 -5.983189 -1.262477 0.940919 41 1 0 -5.129146 -0.273988 -3.152593 42 1 0 -3.673300 1.939380 2.337632 43 1 0 3.057197 -1.110483 3.227276 44 1 0 -3.097161 4.390678 -0.973275 45 1 0 5.070751 -0.725314 2.331558 46 1 0 3.169426 -0.349909 -1.498737 47 1 0 7.235320 -0.120441 1.329278 48 1 0 5.356465 0.255467 -2.518778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404287 0.000000 3 F 8.718619 4.687335 0.000000 4 O 4.532034 4.262741 6.299323 0.000000 5 N 4.907839 3.390145 6.073913 2.986277 0.000000 6 N 2.574542 5.360751 8.709295 3.115445 4.877602 7 N 5.830747 4.530683 6.350903 2.860599 1.360282 8 N 6.985348 4.519166 5.882554 4.809194 2.198127 9 N 9.358822 12.869652 15.786648 9.551009 11.262517 10 C 3.783313 2.886360 5.668000 1.408490 2.465623 11 C 2.841031 3.149005 6.368595 2.384672 3.822874 12 C 3.515246 2.899837 6.382010 2.403330 1.447139 13 C 4.956831 2.373495 4.138489 2.419758 2.842621 14 C 3.984916 4.182499 6.394867 2.790488 5.002886 15 C 1.759470 4.168318 7.826320 2.993607 4.294403 16 C 5.189205 1.359603 3.591052 3.733488 3.304820 17 C 6.195509 3.619264 3.613489 2.752102 3.650708 18 C 2.546580 6.256536 9.952365 4.342819 5.660223 19 C 6.504296 2.341722 2.346009 4.866550 4.341534 20 C 7.349393 4.115208 2.356685 4.139434 4.613732 21 C 5.758504 3.398030 5.772900 4.216751 1.348084 22 C 1.713110 5.976109 10.112847 5.048754 5.759322 23 C 7.457611 3.598090 1.340544 4.996396 4.880338 24 C 3.980622 7.635091 11.109833 5.151601 6.668430 25 C 6.946200 5.019305 6.201158 4.070783 2.087665 26 C 4.701348 8.702035 12.403099 6.492614 7.731975 27 C 4.981123 8.094073 11.070015 4.925593 6.869458 28 C 6.075532 9.983860 13.511555 7.429521 8.794562 29 C 6.295717 9.456986 12.294432 6.101851 8.044015 30 C 6.771879 10.334229 13.472389 7.270656 8.943819 31 C 8.192643 11.723952 14.732125 8.501075 10.201216 32 H 2.795741 2.416690 6.069383 3.299912 4.055187 33 H 3.206508 3.889518 7.424656 2.534728 2.079203 34 H 3.140744 2.307309 6.448692 3.350634 2.058688 35 H 4.426886 5.013286 6.948955 2.487302 5.180624 36 H 4.848731 4.010481 5.464354 3.076531 5.131657 37 H 3.959931 4.721580 7.083985 3.820165 5.919660 38 H 5.116168 4.557247 6.357075 0.974018 2.526124 39 H 6.390423 4.492904 4.502907 2.328292 3.913631 40 H 6.920022 2.579687 2.609294 5.837730 5.009865 41 H 8.304058 5.198661 2.595872 4.763465 5.441721 42 H 5.615308 2.958548 5.806293 4.862225 2.132325 43 H 2.447910 6.775006 11.066882 6.079841 6.547748 44 H 7.905200 6.021827 6.628614 4.674910 3.128420 45 H 4.422534 8.647177 12.623511 6.958310 7.890233 46 H 4.909616 7.493726 10.156646 4.041052 6.282643 47 H 6.775593 10.830137 14.499188 8.454875 9.662863 48 H 7.123607 9.956297 12.430767 6.294401 8.422734 6 7 8 9 10 6 N 0.000000 7 N 5.228641 0.000000 8 N 7.062341 2.271438 0.000000 9 N 7.612757 10.968399 13.084071 0.000000 10 C 3.232462 2.978364 4.409162 10.398962 0.000000 11 C 2.484876 4.475304 5.841074 10.039730 1.559242 12 C 3.591066 2.428097 3.608698 10.465343 1.545783 13 C 4.664205 3.328457 4.151899 11.829663 1.529572 14 C 2.981089 5.394502 6.890263 10.039327 2.539387 15 C 1.298365 4.935678 6.470854 8.871320 2.535122 16 C 5.531310 4.122864 4.248939 12.937832 2.568810 17 C 5.473252 3.656948 4.522193 12.209724 2.545804 18 C 1.376379 6.064065 7.830770 6.865387 4.404858 19 C 6.858622 5.016037 4.705865 14.231953 3.860078 20 C 6.809738 4.629342 4.956702 13.560295 3.839006 21 C 6.110152 2.211036 1.322033 12.540507 3.521353 22 C 2.316410 6.426502 7.886393 7.776025 4.740022 23 C 7.387457 5.206434 5.023999 14.492729 4.327460 24 C 2.447332 6.844074 8.775299 5.401761 5.526453 25 C 6.539260 1.328586 1.354279 12.140009 4.069493 26 C 3.738121 7.955468 9.794607 4.836780 6.790822 27 C 2.824586 6.787103 8.901988 4.840528 5.633092 28 C 4.871975 8.864361 10.794752 3.515595 7.903130 29 C 4.208888 7.828603 9.989010 3.518353 6.929696 30 C 5.070864 8.816347 10.893310 2.593757 7.973802 31 C 6.462194 9.972540 12.077041 1.168748 9.294780 32 H 3.324989 4.949960 5.926970 10.934470 2.139790 33 H 3.020030 2.717810 4.224560 9.485204 2.156724 34 H 3.984842 3.307664 3.926264 11.055035 2.202221 35 H 2.739733 5.320050 7.083370 9.245781 2.807719 36 H 4.022824 5.482639 6.778923 10.997979 2.754309 37 H 3.207660 6.407541 7.851736 10.055021 3.494110 38 H 3.805397 2.035720 4.137887 9.767626 1.931749 39 H 5.226156 3.598189 4.898229 11.494660 2.704501 40 H 7.600298 5.818649 5.188500 15.077445 4.722431 41 H 7.545078 5.239406 5.598277 13.964519 4.711265 42 H 6.408553 3.238353 2.152708 13.096485 3.906663 43 H 3.358843 7.247217 8.602265 7.740266 5.749123 44 H 7.274496 2.102004 2.145671 12.394214 4.909763 45 H 4.097968 8.274338 9.943704 5.641506 7.051821 46 H 2.439314 6.121789 8.290107 5.663948 4.881098 47 H 5.840632 9.772547 11.633715 3.492033 8.870663 48 H 4.841304 8.051104 10.277159 3.496455 7.285589 11 12 13 14 15 11 C 0.000000 12 C 2.544963 0.000000 13 C 2.522718 2.530097 0.000000 14 C 1.524750 3.891743 3.065119 0.000000 15 C 1.500178 2.876115 3.854880 2.485262 0.000000 16 C 3.184414 3.076067 1.394252 3.867965 4.492323 17 C 3.544313 3.659557 1.396444 3.578640 4.885090 18 C 3.664445 4.395467 5.877253 4.269043 2.217626 19 C 4.459225 4.383750 2.451502 4.886399 5.829666 20 C 4.724145 4.818077 2.440176 4.649018 6.142339 21 C 4.804872 2.535180 3.424428 5.999254 5.386558 22 C 3.906823 4.447307 6.133681 4.791038 2.435385 23 C 5.072780 5.086091 2.797953 5.189601 6.517435 24 C 4.923244 5.543966 7.019378 5.295753 3.575703 25 C 5.598606 3.469131 4.024500 6.503479 6.167876 26 C 6.155618 6.632695 8.296879 6.598506 4.722137 27 C 5.203222 5.879144 7.066148 5.293462 4.116357 28 C 7.346027 7.786490 9.409606 7.658170 5.969335 29 C 6.565387 7.153209 8.340328 6.562345 5.500748 30 C 7.532765 8.024840 9.439435 7.652641 6.305720 31 C 8.903827 9.355357 10.740780 8.949473 7.712865 32 H 1.096988 2.819234 2.628013 2.157278 2.111360 33 H 2.847241 1.094306 3.455857 4.160692 2.618053 34 H 2.729348 1.091292 2.899119 4.206485 3.012653 35 H 2.155905 4.154983 3.529698 1.090681 2.732819 36 H 2.168314 4.231264 2.692847 1.093201 3.439923 37 H 2.164683 4.699299 4.011006 1.092309 2.733276 38 H 3.217342 2.419222 2.709985 3.748806 3.734145 39 H 3.712145 3.901494 2.127276 3.546103 4.893394 40 H 5.182094 5.057525 3.427350 5.686055 6.481447 41 H 5.600607 5.734431 3.426166 5.338050 6.995172 42 H 4.947506 2.870006 3.727898 6.226661 5.521186 43 H 4.943731 5.301896 7.126735 5.843416 3.496732 44 H 6.458677 4.452002 4.817685 7.230481 7.027146 45 H 6.339332 6.749598 8.540661 6.931309 4.847123 46 H 4.544701 5.333070 6.239674 4.492815 3.705094 47 H 8.288472 8.663689 10.384967 8.649728 6.868097 48 H 7.031728 7.633654 8.613154 6.869709 6.135484 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630155 6.774240 0.000000 19 C 1.384747 2.784421 7.990450 0.000000 20 C 2.755841 1.390481 8.113358 2.425479 0.000000 21 C 3.402128 4.174480 6.844748 4.127366 4.795196 22 C 6.620451 7.229706 1.376641 7.979263 8.503427 23 C 2.367771 2.387398 8.625803 1.387852 1.386998 24 C 7.906519 7.759209 1.463811 9.256958 9.129464 25 C 4.552137 4.171810 7.354026 5.151231 4.807949 26 C 9.102167 9.103645 2.505026 10.469903 10.472872 27 C 8.134468 7.568194 2.477827 9.430263 8.935581 28 C 10.304644 10.106086 3.773409 11.663323 11.486257 29 C 9.457606 8.742625 3.755070 10.736385 10.098580 30 C 10.475240 9.954711 4.271648 11.795520 11.326815 31 C 11.821115 11.175225 5.696644 13.126490 12.536509 32 H 2.769005 3.824619 4.310604 3.989872 4.794678 33 H 4.133366 4.472150 3.614287 5.460343 5.726087 34 H 2.956769 4.211817 4.637176 4.247274 5.217107 35 H 4.585891 3.792216 4.067416 5.608930 4.960267 36 H 3.417681 2.937447 5.333795 4.199547 3.799992 37 H 4.597968 4.576123 4.306539 5.558812 5.534735 38 H 3.982608 2.891437 4.895753 5.036335 4.202369 39 H 3.349156 1.084992 6.546928 3.869306 2.152395 40 H 2.153736 3.867118 8.653200 1.082748 3.410852 41 H 3.839436 2.165879 8.877392 3.399475 1.083715 42 H 3.313001 4.664613 7.072339 3.970886 5.173837 43 H 7.530411 8.261583 2.219668 8.879897 9.522868 44 H 5.431251 4.700040 8.096292 5.904075 5.220705 45 H 9.202243 9.475604 2.734875 10.575792 10.821724 46 H 7.387141 6.624580 2.662513 8.634270 7.976053 47 H 11.227781 11.129066 4.651437 12.596748 12.509243 48 H 9.817161 8.847399 4.625432 11.038855 10.166564 21 22 23 24 25 21 C 0.000000 22 C 6.774098 0.000000 23 C 4.753396 8.808505 0.000000 24 C 7.912642 2.536127 9.780132 0.000000 25 C 2.082448 7.633783 5.243711 8.139791 0.000000 26 C 8.914822 3.022854 11.070292 1.403143 9.211253 27 C 8.187748 3.775926 9.759955 1.403181 8.085008 28 C 10.008916 4.405236 12.179798 2.425261 10.104443 29 C 9.365007 4.954577 10.997732 2.424217 9.085582 30 C 10.223302 5.219399 12.157489 2.808005 10.055913 31 C 11.481643 6.620507 13.428541 4.233014 11.174377 32 H 4.784943 4.224869 4.837309 5.681120 5.931635 33 H 3.265350 3.745534 6.115103 4.650130 3.891527 34 H 2.655466 4.366857 5.206098 5.926804 4.133244 35 H 6.312130 4.880274 5.737269 4.845402 6.493981 36 H 5.981057 5.810942 4.333057 6.357888 6.445915 37 H 6.882211 4.724093 5.948194 5.323485 7.529882 38 H 3.748470 5.574464 5.093178 5.609349 3.237736 39 H 4.662771 7.195351 3.377475 7.363763 4.248478 40 H 4.581358 8.493075 2.161851 9.981805 5.848589 41 H 5.629759 9.373566 2.142707 9.796798 5.320659 42 H 1.081792 6.800992 4.854554 8.252979 3.144012 43 H 7.483579 1.080798 9.773507 2.942191 8.408158 44 H 3.126410 8.485226 5.785391 8.754691 1.080845 45 H 8.982541 2.718192 11.296833 2.162197 9.495738 46 H 7.623396 4.037657 8.864760 2.144300 7.424069 47 H 10.834520 5.067262 13.164637 3.410063 10.985403 48 H 9.759337 5.899193 11.167775 3.409055 9.272517 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716832 3.719728 2.452357 2.453817 1.425010 32 H 6.805968 6.128892 8.070801 7.506598 8.388026 33 H 5.681886 5.028262 6.800030 6.262237 7.061160 34 H 6.904754 6.470466 8.150495 7.784989 8.550263 35 H 6.208898 4.585723 7.135242 5.771997 6.957922 36 H 7.676715 6.280618 8.720274 7.515212 8.659471 37 H 6.527550 5.435692 7.597217 6.678425 7.672765 38 H 6.895578 5.340654 7.771996 6.426577 7.576356 39 H 8.738449 6.994510 9.633858 8.078563 9.349428 40 H 11.136437 10.261236 12.377630 11.593743 12.598173 41 H 11.167045 9.469951 12.107104 10.555583 11.838090 42 H 9.192310 8.679898 10.365225 9.912378 10.703752 43 H 2.909832 4.317965 4.244122 5.313480 5.293994 44 H 9.827555 8.562008 10.619663 9.455999 10.456942 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390923 1.084863 3.872882 2.151357 3.404638 47 H 2.148497 3.873260 1.085126 3.405411 2.156093 48 H 3.870434 2.148661 3.405348 1.085259 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783883 0.000000 33 H 8.380285 3.332842 0.000000 34 H 9.920672 2.584791 1.778015 0.000000 35 H 8.192142 3.060971 4.229587 4.693583 0.000000 36 H 9.928382 2.507233 4.721795 4.534489 1.774433 37 H 8.966925 2.494077 4.893875 4.846991 1.771479 38 H 8.752846 4.029573 2.530175 3.481949 3.435351 39 H 10.502756 4.265199 4.499873 4.658863 3.436687 40 H 13.955011 4.532550 6.140697 4.716365 6.500009 41 H 12.985090 5.765340 6.577584 6.222560 5.505520 42 H 12.007921 4.691682 3.661282 2.551102 6.698986 43 H 6.624243 5.163918 4.560423 5.123438 5.945211 44 H 11.489091 6.871962 4.779017 5.185003 7.107951 45 H 4.583758 6.837348 5.824334 6.855576 6.700610 46 H 4.602248 5.552929 4.601245 6.023851 3.677743 47 H 2.670341 8.953002 7.659825 8.960651 8.171585 48 H 2.672290 8.036032 6.797450 8.364089 5.964772 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939791 4.787702 0.000000 39 H 3.038752 4.594893 2.424417 0.000000 40 H 5.031189 6.238580 6.008749 4.951956 0.000000 41 H 4.445116 6.215391 4.761337 2.507167 4.296900 42 H 6.203442 7.000745 4.557454 5.314259 4.187874 43 H 6.859623 5.707580 6.547974 8.248382 9.326259 44 H 7.130898 8.289251 3.761430 4.620306 6.629590 45 H 8.014138 6.791973 7.371857 9.223484 11.154013 46 H 5.411060 4.760336 4.497387 5.995888 9.516043 47 H 9.723190 8.540038 8.778382 10.683613 13.273434 48 H 7.736589 7.048972 6.570470 8.079620 11.952465 41 42 43 44 45 41 H 0.000000 42 H 6.095988 0.000000 43 H 10.412429 7.442628 0.000000 44 H 5.535115 4.159676 9.261940 0.000000 45 H 11.589543 9.141064 2.237200 10.188724 0.000000 46 H 8.462110 8.171993 4.788138 7.875239 4.292683 47 H 13.152595 11.147090 4.694602 11.507046 2.460853 48 H 10.518084 10.390233 6.337949 9.536894 4.956746 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487992 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910856 0.0614867 0.0598792 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59199 -24.55601 -24.54240 -18.99622 -14.29582 Alpha occ. eigenvalues -- -14.23275 -14.20551 -14.19511 -14.18559 -10.17237 Alpha occ. eigenvalues -- -10.16841 -10.15862 -10.14424 -10.14235 -10.13156 Alpha occ. eigenvalues -- -10.12277 -10.12109 -10.11308 -10.11191 -10.10464 Alpha occ. eigenvalues -- -10.10131 -10.09848 -10.09479 -10.09289 -10.09244 Alpha occ. eigenvalues -- -10.09137 -10.09109 -10.09039 -10.08516 -10.08277 Alpha occ. eigenvalues -- -10.06472 -7.94609 -5.85745 -5.85348 -5.84949 Alpha occ. eigenvalues -- -1.22645 -1.21748 -1.06061 -1.01755 -0.94817 Alpha occ. eigenvalues -- -0.88851 -0.86369 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-0.337490 3 F -0.320103 4 O -0.601334 5 N -0.265982 6 N -0.459033 7 N -0.329259 8 N -0.475794 9 N -0.476970 10 C 0.296629 11 C -0.118784 12 C -0.100805 13 C -0.021184 14 C -0.375786 15 C 0.059333 16 C 0.379418 17 C -0.146542 18 C 0.297403 19 C -0.279303 20 C -0.209664 21 C 0.253236 22 C -0.402974 23 C 0.431652 24 C 0.065118 25 C 0.214940 26 C -0.150337 27 C -0.147705 28 C -0.133094 29 C -0.129124 30 C 0.071964 31 C 0.253539 32 H 0.124859 33 H 0.176061 34 H 0.146296 35 H 0.175147 36 H 0.127101 37 H 0.134453 38 H 0.357045 39 H 0.159771 40 H 0.180128 41 H 0.164350 42 H 0.175429 43 H 0.176561 44 H 0.164379 45 H 0.123850 46 H 0.176786 47 H 0.164237 48 H 0.166253 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.265332 2 F -0.337490 3 F -0.320103 4 O -0.244288 5 N -0.265982 6 N -0.459033 7 N -0.329259 8 N -0.475794 9 N -0.476970 10 C 0.296629 11 C 0.006075 12 C 0.221552 13 C -0.021184 14 C 0.060915 15 C 0.059333 16 C 0.379418 17 C 0.013229 18 C 0.297403 19 C -0.099175 20 C -0.045315 21 C 0.428664 22 C -0.226413 23 C 0.431652 24 C 0.065118 25 C 0.379319 26 C -0.026487 27 C 0.029081 28 C 0.031142 29 C 0.037129 30 C 0.071964 31 C 0.253539 Electronic spatial extent (au): = 17400.1908 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3635 Y= -2.2452 Z= 3.3278 Tot= 5.9293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.4824 YY= -187.9179 ZZ= -169.6944 XY= -1.5925 XZ= 22.4799 YZ= -3.8665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4508 YY= 12.1136 ZZ= 30.3372 XY= -1.5925 XZ= 22.4799 YZ= -3.8665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -537.5641 YYY= 28.8310 ZZZ= -50.6577 XYY= 6.1399 XXY= -98.6555 XXZ= 179.0474 XZZ= -25.3961 YZZ= 16.5596 YYZ= -38.9597 XYZ= 26.6840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25008.9258 YYYY= -2602.4364 ZZZZ= -2027.1740 XXXY= -175.8378 XXXZ= 1522.7745 YYYX= 450.9947 YYYZ= 8.8430 ZZZX= 62.7560 ZZZY= 95.5795 XXYY= -3777.7613 XXZZ= -3452.1175 YYZZ= -793.5759 XXYZ= 42.5100 YYXZ= 58.7640 ZZXY= 41.6615 N-N= 3.106136737700D+03 E-N=-1.041469339388D+04 KE= 1.783700128460D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\25-Jul-2023\0\\# m06l/6-31g(d,p) nosymm opt=(vtight, maxcycles =200) freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IO p(3/175=0) IOp(3/176=1581000)\\gaussian input\\0,1\S,0.7308626413,-1.5 34680465,2.5944353131\F,-3.5539725195,-0.9586063145,1.7541575375\F,-6. 9682921497,-0.9682944089,-1.457296939\O,-0.8067403236,0.3241765698,-1. 2421982882\N,-2.1791699709,1.9952704353,0.8173479631\N,1.5791700442,-1 .0541549949,0.2116356332\N,-1.96219251,2.7602190652,-0.2863470924\N,-3 .8238264706,3.4536462581,0.8149734044\N,8.7237732266,0.738503812,-1.71 0626151\C,-1.5137306968,-0.1802088467,-0.1333227651\C,-0.8566923657,-1 .5445324966,0.2383725267\C,-1.3729529904,0.8145845877,1.041416574\C,-2 .9866385093,-0.4006148887,-0.4819673467\C,-0.76654676,-2.4538825933,-0 .9822089599\C,0.4969596868,-1.3630760009,0.8590455147\C,-3.9395839326, -0.7790898303,0.4628020612\C,-3.4476380077,-0.2248595136,-1.7883534235 \C,2.6628047995,-0.9268812805,1.0506573664\C,-5.2788711008,-0.97496542 72,0.1704538296\C,-4.7809043426,-0.4123907165,-2.1357303529\C,-3.29768 3376,2.4153084198,1.4417094586\C,2.3861489013,-1.1484529611,2.38088618 41\C,-5.6776123117,-0.7845008805,-1.1451681454\C,3.9643096532,-0.57606 18427,0.4799081571\C,-2.9769033423,3.6159326486,-0.2292758273\C,5.1227 633,-0.5070457925,1.2685979621\C,4.0668770108,-0.2973761396,-0.8914888 995\C,6.3440184301,-0.1700358772,0.7123326272\C,5.2846995703,0.0402911 869,-1.4574888281\C,6.437395355,0.1079033021,-0.6606755798\C,7.6933360 298,0.4543923556,-1.237920531\H,-1.5114566301,-2.0007941101,0.99102920 08\H,-0.3220917881,1.1099969798,1.1184052419\H,-1.687085568,0.37655154 32,1.9902924173\H,-0.1034355379,-2.0118760491,-1.7268554176\H,-1.75243 75442,-2.5972215706,-1.4322781842\H,-0.3696924929,-3.4323133314,-0.702 3547425\H,-1.0209517069,1.2720704495,-1.307931648\H,-2.7207821617,0.06 09753499,-2.5414717263\H,-5.9831889741,-1.2624770877,0.9409193109\H,-5 .1291459495,-0.2739878277,-3.1525934255\H,-3.6732995058,1.939379974,2. 3376322875\H,3.0571972329,-1.1104829223,3.2272761309\H,-3.0971609975,4 .3906779105,-0.9732747493\H,5.0707512182,-0.7253144857,2.3315578758\H, 3.1694263452,-0.349909249,-1.4987368518\H,7.235320001,-0.1204413481,1. 3292775505\H,5.3564650907,0.2554674051,-2.5187782536\\Version=ES64L-G1 6RevA.03\HF=-1795.2765769\RMSD=4.461e-09\RMSF=2.361e-06\Dipole=-1.7167 448,-0.8833422,1.309276\Quadrupole=-31.5611211,9.006185,22.5549361,-1. 1840107,16.7132869,-2.8746743\PG=C01 [X(C22H17F2N5O1S1)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 6 hours 37 minutes 30.1 seconds. Elapsed time: 0 days 1 hours 39 minutes 44.6 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 25 20:33:23 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM06L/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/6=200,7=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=-53,75=-5,116=1,124=31,140=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; 1/6=200,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-21987.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7308626413,-1.534680465,2.5944353131 F,0,-3.5539725195,-0.9586063145,1.7541575375 F,0,-6.9682921497,-0.9682944089,-1.457296939 O,0,-0.8067403236,0.3241765698,-1.2421982882 N,0,-2.1791699709,1.9952704353,0.8173479631 N,0,1.5791700442,-1.0541549949,0.2116356332 N,0,-1.96219251,2.7602190652,-0.2863470924 N,0,-3.8238264706,3.4536462581,0.8149734044 N,0,8.7237732266,0.738503812,-1.710626151 C,0,-1.5137306968,-0.1802088467,-0.1333227651 C,0,-0.8566923657,-1.5445324966,0.2383725267 C,0,-1.3729529904,0.8145845877,1.041416574 C,0,-2.9866385093,-0.4006148887,-0.4819673467 C,0,-0.76654676,-2.4538825933,-0.9822089599 C,0,0.4969596868,-1.3630760009,0.8590455147 C,0,-3.9395839326,-0.7790898303,0.4628020612 C,0,-3.4476380077,-0.2248595136,-1.7883534235 C,0,2.6628047995,-0.9268812805,1.0506573664 C,0,-5.2788711008,-0.9749654272,0.1704538296 C,0,-4.7809043426,-0.4123907165,-2.1357303529 C,0,-3.297683376,2.4153084198,1.4417094586 C,0,2.3861489013,-1.1484529611,2.3808861841 C,0,-5.6776123117,-0.7845008805,-1.1451681454 C,0,3.9643096532,-0.5760618427,0.4799081571 C,0,-2.9769033423,3.6159326486,-0.2292758273 C,0,5.1227633,-0.5070457925,1.2685979621 C,0,4.0668770108,-0.2973761396,-0.8914888995 C,0,6.3440184301,-0.1700358772,0.7123326272 C,0,5.2846995703,0.0402911869,-1.4574888281 C,0,6.437395355,0.1079033021,-0.6606755798 C,0,7.6933360298,0.4543923556,-1.237920531 H,0,-1.5114566301,-2.0007941101,0.9910292008 H,0,-0.3220917881,1.1099969798,1.1184052419 H,0,-1.687085568,0.3765515432,1.9902924173 H,0,-0.1034355379,-2.0118760491,-1.7268554176 H,0,-1.7524375442,-2.5972215706,-1.4322781842 H,0,-0.3696924929,-3.4323133314,-0.7023547425 H,0,-1.0209517069,1.2720704495,-1.307931648 H,0,-2.7207821617,0.0609753499,-2.5414717263 H,0,-5.9831889741,-1.2624770877,0.9409193109 H,0,-5.1291459495,-0.2739878277,-3.1525934255 H,0,-3.6732995058,1.939379974,2.3376322875 H,0,3.0571972329,-1.1104829223,3.2272761309 H,0,-3.0971609975,4.3906779105,-0.9732747493 H,0,5.0707512182,-0.7253144857,2.3315578758 H,0,3.1694263452,-0.349909249,-1.4987368518 H,0,7.235320001,-0.1204413481,1.3292775505 H,0,5.3564650907,0.2554674051,-2.5187782536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7595 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7131 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3596 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3405 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4085 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3603 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4471 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3481 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2984 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3764 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3286 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.322 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3543 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1687 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5592 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5458 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5296 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5248 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5002 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.097 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0943 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0913 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3943 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3964 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3847 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3905 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.085 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3766 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4638 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3879 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0827 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.387 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0818 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0808 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4031 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4032 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0808 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3836 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0864 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3847 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0849 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.404 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0851 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4029 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0853 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.425 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.0554 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.9321 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.7073 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.4457 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.146 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.9796 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 101.8597 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.1678 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8279 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7919 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.8245 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.0943 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.5133 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.7111 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 110.8501 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.9017 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.02 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.4866 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.6623 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.7592 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.8948 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 109.0042 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5625 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.3399 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.102 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8814 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.8761 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8635 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2602 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 109.925 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7597 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.5241 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.6844 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.4839 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.4021 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8416 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.0796 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.0705 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0515 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1393 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.806 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2273 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.4749 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.2964 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5779 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.9792 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4425 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2966 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0956 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6077 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.5334 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.689 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.7776 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.8156 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.3155 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.8677 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.5437 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.6789 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.7765 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5891 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.5351 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 121.8758 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7825 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.5818 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.6356 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.6942 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.1366 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.1671 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9788 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.037 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.9833 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8107 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.4884 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.7007 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 120.0057 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.5001 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.494 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 120.1459 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.4126 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.4415 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.4231 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1922 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.3846 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.96 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9997 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4044 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -178.5942 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3801 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.9454 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -163.0637 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -44.2436 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 77.7011 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.3612 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 1.0051 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.0818 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.1076 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 178.0125 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 110.2337 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.5768 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -12.672 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.4104 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 178.9715 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.5776 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 8.8043 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.305 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 178.647 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0013 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.7939 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.3226 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.1733 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.115 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.2884 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4814 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.966 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.1085 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.724 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.0527 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.0781 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.2456 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.9777 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.9725 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.1949 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.9716 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.6269 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.9612 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.1323 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.6229 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.7891 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.382 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.3867 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.9748 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.8541 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.0676 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 5.7743 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 68.326 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -111.832 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.2528 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 126.5891 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.195 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9253 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.0835 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.4439 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 179.4358 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 59.2776 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.0817 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.7981 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.3602 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 103.3823 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -75.4985 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -132.5814 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 48.5378 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -12.7909 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 168.3283 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.2158 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.5444 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.6329 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.3043 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.7432 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.6899 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1088 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4581 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.6106 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.2319 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2702 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.5723 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.1044 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.973 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.6594 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4181 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.304 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.9449 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9187 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2778 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -176.2388 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 3.862 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 3.9928 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -175.9064 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9446 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0348 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.2137 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.8068 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8769 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1438 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0472 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9321 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8162 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.5377 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.0839 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.5622 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8437 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0023 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0587 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9047 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0538 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9067 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.596 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.257 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0038 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9438 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.8464 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.1013 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0026 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9517 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8518 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0973 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0274 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9764 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9756 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0754 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 0.730863 -1.534680 2.594435 2 9 0 -3.553973 -0.958606 1.754158 3 9 0 -6.968292 -0.968294 -1.457297 4 8 0 -0.806740 0.324177 -1.242198 5 7 0 -2.179170 1.995270 0.817348 6 7 0 1.579170 -1.054155 0.211636 7 7 0 -1.962193 2.760219 -0.286347 8 7 0 -3.823826 3.453646 0.814973 9 7 0 8.723773 0.738504 -1.710626 10 6 0 -1.513731 -0.180209 -0.133323 11 6 0 -0.856692 -1.544532 0.238373 12 6 0 -1.372953 0.814585 1.041417 13 6 0 -2.986639 -0.400615 -0.481967 14 6 0 -0.766547 -2.453883 -0.982209 15 6 0 0.496960 -1.363076 0.859046 16 6 0 -3.939584 -0.779090 0.462802 17 6 0 -3.447638 -0.224860 -1.788353 18 6 0 2.662805 -0.926881 1.050657 19 6 0 -5.278871 -0.974965 0.170454 20 6 0 -4.780904 -0.412391 -2.135730 21 6 0 -3.297683 2.415308 1.441709 22 6 0 2.386149 -1.148453 2.380886 23 6 0 -5.677612 -0.784501 -1.145168 24 6 0 3.964310 -0.576062 0.479908 25 6 0 -2.976903 3.615933 -0.229276 26 6 0 5.122763 -0.507046 1.268598 27 6 0 4.066877 -0.297376 -0.891489 28 6 0 6.344018 -0.170036 0.712333 29 6 0 5.284700 0.040291 -1.457489 30 6 0 6.437395 0.107903 -0.660676 31 6 0 7.693336 0.454392 -1.237921 32 1 0 -1.511457 -2.000794 0.991029 33 1 0 -0.322092 1.109997 1.118405 34 1 0 -1.687086 0.376552 1.990292 35 1 0 -0.103436 -2.011876 -1.726855 36 1 0 -1.752438 -2.597222 -1.432278 37 1 0 -0.369692 -3.432313 -0.702355 38 1 0 -1.020952 1.272070 -1.307932 39 1 0 -2.720782 0.060975 -2.541472 40 1 0 -5.983189 -1.262477 0.940919 41 1 0 -5.129146 -0.273988 -3.152593 42 1 0 -3.673300 1.939380 2.337632 43 1 0 3.057197 -1.110483 3.227276 44 1 0 -3.097161 4.390678 -0.973275 45 1 0 5.070751 -0.725314 2.331558 46 1 0 3.169426 -0.349909 -1.498737 47 1 0 7.235320 -0.120441 1.329278 48 1 0 5.356465 0.255467 -2.518778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404287 0.000000 3 F 8.718619 4.687335 0.000000 4 O 4.532034 4.262741 6.299323 0.000000 5 N 4.907839 3.390145 6.073913 2.986277 0.000000 6 N 2.574542 5.360751 8.709295 3.115445 4.877602 7 N 5.830747 4.530683 6.350903 2.860599 1.360282 8 N 6.985348 4.519166 5.882554 4.809194 2.198127 9 N 9.358822 12.869652 15.786648 9.551009 11.262517 10 C 3.783313 2.886360 5.668000 1.408490 2.465623 11 C 2.841031 3.149005 6.368595 2.384672 3.822874 12 C 3.515246 2.899837 6.382010 2.403330 1.447139 13 C 4.956831 2.373495 4.138489 2.419758 2.842621 14 C 3.984916 4.182499 6.394867 2.790488 5.002886 15 C 1.759470 4.168318 7.826320 2.993607 4.294403 16 C 5.189205 1.359603 3.591052 3.733488 3.304820 17 C 6.195509 3.619264 3.613489 2.752102 3.650708 18 C 2.546580 6.256536 9.952365 4.342819 5.660223 19 C 6.504296 2.341722 2.346009 4.866550 4.341534 20 C 7.349393 4.115208 2.356685 4.139434 4.613732 21 C 5.758504 3.398030 5.772900 4.216751 1.348084 22 C 1.713110 5.976109 10.112847 5.048754 5.759322 23 C 7.457611 3.598090 1.340544 4.996396 4.880338 24 C 3.980622 7.635091 11.109833 5.151601 6.668430 25 C 6.946200 5.019305 6.201158 4.070783 2.087665 26 C 4.701348 8.702035 12.403099 6.492614 7.731975 27 C 4.981123 8.094073 11.070015 4.925593 6.869458 28 C 6.075532 9.983860 13.511555 7.429521 8.794562 29 C 6.295717 9.456986 12.294432 6.101851 8.044015 30 C 6.771879 10.334229 13.472389 7.270656 8.943819 31 C 8.192643 11.723952 14.732125 8.501075 10.201216 32 H 2.795741 2.416690 6.069383 3.299912 4.055187 33 H 3.206508 3.889518 7.424656 2.534728 2.079203 34 H 3.140744 2.307309 6.448692 3.350634 2.058688 35 H 4.426886 5.013286 6.948955 2.487302 5.180624 36 H 4.848731 4.010481 5.464354 3.076531 5.131657 37 H 3.959931 4.721580 7.083985 3.820165 5.919660 38 H 5.116168 4.557247 6.357075 0.974018 2.526124 39 H 6.390423 4.492904 4.502907 2.328292 3.913631 40 H 6.920022 2.579687 2.609294 5.837730 5.009865 41 H 8.304058 5.198661 2.595872 4.763465 5.441721 42 H 5.615308 2.958548 5.806293 4.862225 2.132325 43 H 2.447910 6.775006 11.066882 6.079841 6.547748 44 H 7.905200 6.021827 6.628614 4.674910 3.128420 45 H 4.422534 8.647177 12.623511 6.958310 7.890233 46 H 4.909616 7.493726 10.156646 4.041052 6.282643 47 H 6.775593 10.830137 14.499188 8.454875 9.662863 48 H 7.123607 9.956297 12.430767 6.294401 8.422734 6 7 8 9 10 6 N 0.000000 7 N 5.228641 0.000000 8 N 7.062341 2.271438 0.000000 9 N 7.612757 10.968399 13.084071 0.000000 10 C 3.232462 2.978364 4.409162 10.398962 0.000000 11 C 2.484876 4.475304 5.841074 10.039730 1.559242 12 C 3.591066 2.428097 3.608698 10.465343 1.545783 13 C 4.664205 3.328457 4.151899 11.829663 1.529572 14 C 2.981089 5.394502 6.890263 10.039327 2.539387 15 C 1.298365 4.935678 6.470854 8.871320 2.535122 16 C 5.531310 4.122864 4.248939 12.937832 2.568810 17 C 5.473252 3.656948 4.522193 12.209724 2.545804 18 C 1.376379 6.064065 7.830770 6.865387 4.404858 19 C 6.858622 5.016037 4.705865 14.231953 3.860078 20 C 6.809738 4.629342 4.956702 13.560295 3.839006 21 C 6.110152 2.211036 1.322033 12.540507 3.521353 22 C 2.316410 6.426502 7.886393 7.776025 4.740022 23 C 7.387457 5.206434 5.023999 14.492729 4.327460 24 C 2.447332 6.844074 8.775299 5.401761 5.526453 25 C 6.539260 1.328586 1.354279 12.140009 4.069493 26 C 3.738121 7.955468 9.794607 4.836780 6.790822 27 C 2.824586 6.787103 8.901988 4.840528 5.633092 28 C 4.871975 8.864361 10.794752 3.515595 7.903130 29 C 4.208888 7.828603 9.989010 3.518353 6.929696 30 C 5.070864 8.816347 10.893310 2.593757 7.973802 31 C 6.462194 9.972540 12.077041 1.168748 9.294780 32 H 3.324989 4.949960 5.926970 10.934470 2.139790 33 H 3.020030 2.717810 4.224560 9.485204 2.156724 34 H 3.984842 3.307664 3.926264 11.055035 2.202221 35 H 2.739733 5.320050 7.083370 9.245781 2.807719 36 H 4.022824 5.482639 6.778923 10.997979 2.754309 37 H 3.207660 6.407541 7.851736 10.055021 3.494110 38 H 3.805397 2.035720 4.137887 9.767626 1.931749 39 H 5.226156 3.598189 4.898229 11.494660 2.704501 40 H 7.600298 5.818649 5.188500 15.077445 4.722431 41 H 7.545078 5.239406 5.598277 13.964519 4.711265 42 H 6.408553 3.238353 2.152708 13.096485 3.906663 43 H 3.358843 7.247217 8.602265 7.740266 5.749123 44 H 7.274496 2.102004 2.145671 12.394214 4.909763 45 H 4.097968 8.274338 9.943704 5.641506 7.051821 46 H 2.439314 6.121789 8.290107 5.663948 4.881098 47 H 5.840632 9.772547 11.633715 3.492033 8.870663 48 H 4.841304 8.051104 10.277159 3.496455 7.285589 11 12 13 14 15 11 C 0.000000 12 C 2.544963 0.000000 13 C 2.522718 2.530097 0.000000 14 C 1.524750 3.891743 3.065119 0.000000 15 C 1.500178 2.876115 3.854880 2.485262 0.000000 16 C 3.184414 3.076067 1.394252 3.867965 4.492323 17 C 3.544313 3.659557 1.396444 3.578640 4.885090 18 C 3.664445 4.395467 5.877253 4.269043 2.217626 19 C 4.459225 4.383750 2.451502 4.886399 5.829666 20 C 4.724145 4.818077 2.440176 4.649018 6.142339 21 C 4.804872 2.535180 3.424428 5.999254 5.386558 22 C 3.906823 4.447307 6.133681 4.791038 2.435385 23 C 5.072780 5.086091 2.797953 5.189601 6.517435 24 C 4.923244 5.543966 7.019378 5.295753 3.575703 25 C 5.598606 3.469131 4.024500 6.503479 6.167876 26 C 6.155618 6.632695 8.296879 6.598506 4.722137 27 C 5.203222 5.879144 7.066148 5.293462 4.116357 28 C 7.346027 7.786490 9.409606 7.658170 5.969335 29 C 6.565387 7.153209 8.340328 6.562345 5.500748 30 C 7.532765 8.024840 9.439435 7.652641 6.305720 31 C 8.903827 9.355357 10.740780 8.949473 7.712865 32 H 1.096988 2.819234 2.628013 2.157278 2.111360 33 H 2.847241 1.094306 3.455857 4.160692 2.618053 34 H 2.729348 1.091292 2.899119 4.206485 3.012653 35 H 2.155905 4.154983 3.529698 1.090681 2.732819 36 H 2.168314 4.231264 2.692847 1.093201 3.439923 37 H 2.164683 4.699299 4.011006 1.092309 2.733276 38 H 3.217342 2.419222 2.709985 3.748806 3.734145 39 H 3.712145 3.901494 2.127276 3.546103 4.893394 40 H 5.182094 5.057525 3.427350 5.686055 6.481447 41 H 5.600607 5.734431 3.426166 5.338050 6.995172 42 H 4.947506 2.870006 3.727898 6.226661 5.521186 43 H 4.943731 5.301896 7.126735 5.843416 3.496732 44 H 6.458677 4.452002 4.817685 7.230481 7.027146 45 H 6.339332 6.749598 8.540661 6.931309 4.847123 46 H 4.544701 5.333070 6.239674 4.492815 3.705094 47 H 8.288472 8.663689 10.384967 8.649728 6.868097 48 H 7.031728 7.633654 8.613154 6.869709 6.135484 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630155 6.774240 0.000000 19 C 1.384747 2.784421 7.990450 0.000000 20 C 2.755841 1.390481 8.113358 2.425479 0.000000 21 C 3.402128 4.174480 6.844748 4.127366 4.795196 22 C 6.620451 7.229706 1.376641 7.979263 8.503427 23 C 2.367771 2.387398 8.625803 1.387852 1.386998 24 C 7.906519 7.759209 1.463811 9.256958 9.129464 25 C 4.552137 4.171810 7.354026 5.151231 4.807949 26 C 9.102167 9.103645 2.505026 10.469903 10.472872 27 C 8.134468 7.568194 2.477827 9.430263 8.935581 28 C 10.304644 10.106086 3.773409 11.663323 11.486257 29 C 9.457606 8.742625 3.755070 10.736385 10.098580 30 C 10.475240 9.954711 4.271648 11.795520 11.326815 31 C 11.821115 11.175225 5.696644 13.126490 12.536509 32 H 2.769005 3.824619 4.310604 3.989872 4.794678 33 H 4.133366 4.472150 3.614287 5.460343 5.726087 34 H 2.956769 4.211817 4.637176 4.247274 5.217107 35 H 4.585891 3.792216 4.067416 5.608930 4.960267 36 H 3.417681 2.937447 5.333795 4.199547 3.799992 37 H 4.597968 4.576123 4.306539 5.558812 5.534735 38 H 3.982608 2.891437 4.895753 5.036335 4.202369 39 H 3.349156 1.084992 6.546928 3.869306 2.152395 40 H 2.153736 3.867118 8.653200 1.082748 3.410852 41 H 3.839436 2.165879 8.877392 3.399475 1.083715 42 H 3.313001 4.664613 7.072339 3.970886 5.173837 43 H 7.530411 8.261583 2.219668 8.879897 9.522868 44 H 5.431251 4.700040 8.096292 5.904075 5.220705 45 H 9.202243 9.475604 2.734875 10.575792 10.821724 46 H 7.387141 6.624580 2.662513 8.634270 7.976053 47 H 11.227781 11.129066 4.651437 12.596748 12.509243 48 H 9.817161 8.847399 4.625432 11.038855 10.166564 21 22 23 24 25 21 C 0.000000 22 C 6.774098 0.000000 23 C 4.753396 8.808505 0.000000 24 C 7.912642 2.536127 9.780132 0.000000 25 C 2.082448 7.633783 5.243711 8.139791 0.000000 26 C 8.914822 3.022854 11.070292 1.403143 9.211253 27 C 8.187748 3.775926 9.759955 1.403181 8.085008 28 C 10.008916 4.405236 12.179798 2.425261 10.104443 29 C 9.365007 4.954577 10.997732 2.424217 9.085582 30 C 10.223302 5.219399 12.157489 2.808005 10.055913 31 C 11.481643 6.620507 13.428541 4.233014 11.174377 32 H 4.784943 4.224869 4.837309 5.681120 5.931635 33 H 3.265350 3.745534 6.115103 4.650130 3.891527 34 H 2.655466 4.366857 5.206098 5.926804 4.133244 35 H 6.312130 4.880274 5.737269 4.845402 6.493981 36 H 5.981057 5.810942 4.333057 6.357888 6.445915 37 H 6.882211 4.724093 5.948194 5.323485 7.529882 38 H 3.748470 5.574464 5.093178 5.609349 3.237736 39 H 4.662771 7.195351 3.377475 7.363763 4.248478 40 H 4.581358 8.493075 2.161851 9.981805 5.848589 41 H 5.629759 9.373566 2.142707 9.796798 5.320659 42 H 1.081792 6.800992 4.854554 8.252979 3.144012 43 H 7.483579 1.080798 9.773507 2.942191 8.408158 44 H 3.126410 8.485226 5.785391 8.754691 1.080845 45 H 8.982541 2.718192 11.296833 2.162197 9.495738 46 H 7.623396 4.037657 8.864760 2.144300 7.424069 47 H 10.834520 5.067262 13.164637 3.410063 10.985403 48 H 9.759337 5.899193 11.167775 3.409055 9.272517 26 27 28 29 30 26 C 0.000000 27 C 2.413469 0.000000 28 C 1.383644 2.788159 0.000000 29 C 2.785202 1.384726 2.423741 0.000000 30 C 2.414232 2.415964 1.403966 1.402922 0.000000 31 C 3.716832 3.719728 2.452357 2.453817 1.425010 32 H 6.805968 6.128892 8.070801 7.506598 8.388026 33 H 5.681886 5.028262 6.800030 6.262237 7.061160 34 H 6.904754 6.470466 8.150495 7.784989 8.550263 35 H 6.208898 4.585723 7.135242 5.771997 6.957922 36 H 7.676715 6.280618 8.720274 7.515212 8.659471 37 H 6.527550 5.435692 7.597217 6.678425 7.672765 38 H 6.895578 5.340654 7.771996 6.426577 7.576356 39 H 8.738449 6.994510 9.633858 8.078563 9.349428 40 H 11.136437 10.261236 12.377630 11.593743 12.598173 41 H 11.167045 9.469951 12.107104 10.555583 11.838090 42 H 9.192310 8.679898 10.365225 9.912378 10.703752 43 H 2.909832 4.317965 4.244122 5.313480 5.293994 44 H 9.827555 8.562008 10.619663 9.455999 10.456942 45 H 1.086384 3.402782 2.133409 3.871537 3.393439 46 H 3.390923 1.084863 3.872882 2.151357 3.404638 47 H 2.148497 3.873260 1.085126 3.405411 2.156093 48 H 3.870434 2.148661 3.405348 1.085259 2.154700 31 32 33 34 35 31 C 0.000000 32 H 9.783883 0.000000 33 H 8.380285 3.332842 0.000000 34 H 9.920672 2.584791 1.778015 0.000000 35 H 8.192142 3.060971 4.229587 4.693583 0.000000 36 H 9.928382 2.507233 4.721795 4.534489 1.774433 37 H 8.966925 2.494077 4.893875 4.846991 1.771479 38 H 8.752846 4.029573 2.530175 3.481949 3.435351 39 H 10.502756 4.265199 4.499873 4.658863 3.436687 40 H 13.955011 4.532550 6.140697 4.716365 6.500009 41 H 12.985090 5.765340 6.577584 6.222560 5.505520 42 H 12.007921 4.691682 3.661282 2.551102 6.698986 43 H 6.624243 5.163918 4.560423 5.123438 5.945211 44 H 11.489091 6.871962 4.779017 5.185003 7.107951 45 H 4.583758 6.837348 5.824334 6.855576 6.700610 46 H 4.602248 5.552929 4.601245 6.023851 3.677743 47 H 2.670341 8.953002 7.659825 8.960651 8.171585 48 H 2.672290 8.036032 6.797450 8.364089 5.964772 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.939791 4.787702 0.000000 39 H 3.038752 4.594893 2.424417 0.000000 40 H 5.031189 6.238580 6.008749 4.951956 0.000000 41 H 4.445116 6.215391 4.761337 2.507167 4.296900 42 H 6.203442 7.000745 4.557454 5.314259 4.187874 43 H 6.859623 5.707580 6.547974 8.248382 9.326259 44 H 7.130898 8.289251 3.761430 4.620306 6.629590 45 H 8.014138 6.791973 7.371857 9.223484 11.154013 46 H 5.411060 4.760336 4.497387 5.995888 9.516043 47 H 9.723190 8.540038 8.778382 10.683613 13.273434 48 H 7.736589 7.048972 6.570470 8.079620 11.952465 41 42 43 44 45 41 H 0.000000 42 H 6.095988 0.000000 43 H 10.412429 7.442628 0.000000 44 H 5.535115 4.159676 9.261940 0.000000 45 H 11.589543 9.141064 2.237200 10.188724 0.000000 46 H 8.462110 8.171993 4.788138 7.875239 4.292683 47 H 13.152595 11.147090 4.694602 11.507046 2.460853 48 H 10.518084 10.390233 6.337949 9.536894 4.956746 46 47 48 46 H 0.000000 47 H 4.958005 0.000000 48 H 2.487992 4.298713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910856 0.0614867 0.0598792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1412386891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. Nuclear repulsion after empirical dispersion term = 3106.1367376995 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-21987.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. SCF Done: E(RM06L) = -1795.27657688 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13498900D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 7.51D+02 1.46D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 2.16D+02 3.00D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.40D+00 1.86D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.93D-02 1.10D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.96D-05 7.41D-04. 120 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.97D-08 2.43D-05. 30 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.17D-11 4.82D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.72D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 873 with 147 vectors. Isotropic polarizability for W= 0.000000 289.94 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 -- -88.59199 -24.55601 -24.54240 -18.99622 -14.29582 Alpha occ. eigenvalues -- -14.23275 -14.20551 -14.19511 -14.18559 -10.17237 Alpha occ. eigenvalues -- -10.16841 -10.15862 -10.14424 -10.14235 -10.13156 Alpha occ. eigenvalues -- -10.12277 -10.12109 -10.11308 -10.11191 -10.10464 Alpha occ. eigenvalues -- -10.10131 -10.09848 -10.09479 -10.09289 -10.09244 Alpha occ. eigenvalues -- -10.09137 -10.09109 -10.09039 -10.08516 -10.08277 Alpha occ. eigenvalues -- -10.06472 -7.94609 -5.85745 -5.85348 -5.84949 Alpha occ. eigenvalues -- -1.22645 -1.21748 -1.06061 -1.01755 -0.94817 Alpha occ. eigenvalues -- -0.88851 -0.86369 -0.85261 -0.84174 -0.82569 Alpha occ. eigenvalues -- -0.80018 -0.78368 -0.77007 -0.74695 -0.74034 Alpha occ. eigenvalues -- -0.73639 -0.71821 -0.70140 -0.64704 -0.63049 Alpha occ. eigenvalues -- -0.61255 -0.61108 -0.60468 -0.59781 -0.58114 Alpha occ. eigenvalues -- -0.57188 -0.56117 -0.53742 -0.52786 -0.51784 Alpha occ. eigenvalues -- -0.51626 -0.51052 -0.49094 -0.48963 -0.47272 Alpha occ. eigenvalues -- -0.46941 -0.45472 -0.44776 -0.44538 -0.43706 Alpha occ. eigenvalues -- -0.43191 -0.42875 -0.42559 -0.41771 -0.41605 Alpha occ. eigenvalues -- -0.41006 -0.40771 -0.40378 -0.40186 -0.39554 Alpha occ. eigenvalues -- -0.38653 -0.37985 -0.37327 -0.36712 -0.36214 Alpha occ. eigenvalues -- -0.35061 -0.34901 -0.34284 -0.33998 -0.33623 Alpha occ. eigenvalues -- -0.33343 -0.33226 -0.32547 -0.32141 -0.31517 Alpha occ. eigenvalues -- -0.30211 -0.29740 -0.28453 -0.28244 -0.26588 Alpha occ. eigenvalues -- -0.26318 -0.26006 -0.25714 -0.25431 -0.25093 Alpha occ. eigenvalues -- -0.24834 -0.23536 -0.21602 Alpha virt. eigenvalues -- -0.09012 -0.06207 -0.04925 -0.04470 -0.03837 Alpha virt. eigenvalues -- -0.03704 -0.02180 0.00550 0.00972 0.01283 Alpha virt. eigenvalues -- 0.04921 0.05608 0.07074 0.07922 0.08349 Alpha virt. eigenvalues -- 0.09384 0.09871 0.10068 0.10379 0.10937 Alpha virt. eigenvalues -- 0.11713 0.11833 0.12627 0.12936 0.13965 Alpha virt. eigenvalues -- 0.14212 0.14694 0.14787 0.14955 0.15838 Alpha virt. eigenvalues -- 0.16252 0.16532 0.17378 0.18374 0.18638 Alpha virt. eigenvalues -- 0.18961 0.19283 0.19526 0.20568 0.21376 Alpha virt. eigenvalues -- 0.22104 0.22555 0.23170 0.24291 0.25074 Alpha virt. eigenvalues -- 0.26901 0.27977 0.28191 0.28980 0.29991 Alpha virt. eigenvalues -- 0.31187 0.31494 0.31739 0.33312 0.34183 Alpha virt. eigenvalues -- 0.35701 0.36235 0.36848 0.37668 0.39680 Alpha virt. eigenvalues -- 0.40196 0.41241 0.42277 0.43147 0.45985 Alpha virt. eigenvalues -- 0.46940 0.48002 0.48977 0.49310 0.49600 Alpha virt. eigenvalues -- 0.50127 0.50394 0.50697 0.51857 0.52050 Alpha virt. eigenvalues -- 0.52507 0.52996 0.53957 0.54035 0.54711 Alpha virt. eigenvalues -- 0.55013 0.55919 0.55981 0.56425 0.56655 Alpha virt. eigenvalues -- 0.56738 0.57374 0.57581 0.58007 0.59004 Alpha virt. eigenvalues -- 0.59310 0.59624 0.60107 0.60461 0.61210 Alpha virt. eigenvalues -- 0.62136 0.62311 0.63168 0.63607 0.63699 Alpha virt. eigenvalues -- 0.64170 0.64314 0.64914 0.65807 0.66499 Alpha virt. eigenvalues -- 0.66814 0.68086 0.69700 0.69965 0.70951 Alpha virt. eigenvalues -- 0.71046 0.72159 0.72317 0.72773 0.72882 Alpha virt. eigenvalues -- 0.74484 0.75083 0.75875 0.76236 0.76408 Alpha virt. eigenvalues -- 0.76566 0.77016 0.77940 0.78635 0.78887 Alpha virt. eigenvalues -- 0.79833 0.80101 0.80225 0.80317 0.80565 Alpha virt. eigenvalues -- 0.81461 0.82163 0.83408 0.83609 0.83854 Alpha virt. eigenvalues -- 0.84776 0.84912 0.85466 0.85696 0.86130 Alpha virt. eigenvalues -- 0.87015 0.87205 0.87405 0.88104 0.88491 Alpha virt. eigenvalues -- 0.89697 0.91307 0.91983 0.92553 0.92875 Alpha virt. eigenvalues -- 0.93395 0.94955 0.95216 0.95327 0.96936 Alpha virt. eigenvalues -- 0.97500 0.98736 0.99379 1.00192 1.00964 Alpha virt. eigenvalues -- 1.02088 1.02585 1.04399 1.05685 1.08007 Alpha virt. eigenvalues -- 1.08313 1.10270 1.10828 1.11628 1.12431 Alpha virt. eigenvalues -- 1.13771 1.14255 1.15219 1.15818 1.16669 Alpha virt. eigenvalues -- 1.17054 1.17939 1.18888 1.19722 1.20123 Alpha virt. eigenvalues -- 1.20959 1.21724 1.22565 1.23138 1.24632 Alpha virt. eigenvalues -- 1.25839 1.26479 1.28204 1.28641 1.29940 Alpha virt. eigenvalues -- 1.30238 1.30431 1.31068 1.32112 1.32720 Alpha virt. eigenvalues -- 1.33210 1.33818 1.34174 1.35044 1.35783 Alpha virt. eigenvalues -- 1.35821 1.36323 1.36939 1.37967 1.39363 Alpha virt. eigenvalues -- 1.40345 1.40847 1.41415 1.42358 1.43944 Alpha virt. eigenvalues -- 1.44388 1.45653 1.47122 1.47868 1.48110 Alpha virt. eigenvalues -- 1.49623 1.50847 1.52577 1.53109 1.55050 Alpha virt. eigenvalues -- 1.57021 1.57406 1.58651 1.59944 1.61248 Alpha virt. eigenvalues -- 1.62404 1.63510 1.64546 1.67179 1.69308 Alpha virt. eigenvalues -- 1.70244 1.71372 1.72825 1.73086 1.73717 Alpha virt. eigenvalues -- 1.74148 1.74918 1.75907 1.76820 1.77687 Alpha virt. eigenvalues -- 1.78115 1.78620 1.78713 1.79626 1.80398 Alpha virt. eigenvalues -- 1.80741 1.80940 1.82557 1.83482 1.83877 Alpha virt. eigenvalues -- 1.85007 1.85406 1.86157 1.87016 1.88206 Alpha virt. eigenvalues -- 1.89073 1.89801 1.90212 1.90777 1.91618 Alpha virt. eigenvalues -- 1.91867 1.92091 1.92337 1.92781 1.94393 Alpha virt. eigenvalues -- 1.94665 1.96387 1.96815 1.97400 1.97902 Alpha virt. eigenvalues -- 1.98386 1.99377 2.01471 2.02027 2.03139 Alpha virt. eigenvalues -- 2.03643 2.03893 2.04564 2.05396 2.06103 Alpha virt. eigenvalues -- 2.07532 2.07587 2.08743 2.08926 2.09886 Alpha virt. eigenvalues -- 2.10641 2.11164 2.12913 2.13493 2.14121 Alpha virt. eigenvalues -- 2.17340 2.18235 2.19961 2.20868 2.21967 Alpha virt. eigenvalues -- 2.23150 2.23581 2.24204 2.25204 2.25750 Alpha virt. eigenvalues -- 2.26534 2.26820 2.27422 2.28550 2.29815 Alpha virt. eigenvalues -- 2.30014 2.30592 2.31361 2.32240 2.32469 Alpha virt. eigenvalues -- 2.34757 2.35243 2.35940 2.37310 2.37753 Alpha virt. eigenvalues -- 2.39186 2.40004 2.40894 2.41292 2.41881 Alpha virt. eigenvalues -- 2.42686 2.44998 2.46216 2.46783 2.47772 Alpha virt. eigenvalues -- 2.48416 2.48758 2.49124 2.50115 2.50860 Alpha virt. eigenvalues -- 2.52083 2.53343 2.54670 2.55646 2.56725 Alpha virt. eigenvalues -- 2.57658 2.58011 2.58971 2.59517 2.59789 Alpha virt. eigenvalues -- 2.60367 2.61231 2.61776 2.62190 2.62808 Alpha virt. eigenvalues -- 2.63425 2.65527 2.66271 2.66974 2.67637 Alpha virt. eigenvalues -- 2.69504 2.70630 2.70882 2.71511 2.72241 Alpha virt. eigenvalues -- 2.74107 2.75425 2.77589 2.78229 2.78415 Alpha virt. eigenvalues -- 2.80351 2.81597 2.81728 2.82817 2.85351 Alpha virt. eigenvalues -- 2.85689 2.86908 2.87311 2.89541 2.92435 Alpha virt. eigenvalues -- 2.92674 2.94931 2.95565 2.96764 2.97900 Alpha virt. eigenvalues -- 3.00399 3.01535 3.05187 3.08209 3.09083 Alpha virt. eigenvalues -- 3.10300 3.11209 3.12625 3.14564 3.16558 Alpha virt. eigenvalues -- 3.16984 3.22615 3.23103 3.24706 3.24874 Alpha virt. eigenvalues -- 3.30778 3.31303 3.31909 3.34999 3.36232 Alpha virt. eigenvalues -- 3.40764 3.41526 3.43619 3.46505 3.47284 Alpha virt. eigenvalues -- 3.50143 3.50435 3.51183 3.52310 3.54698 Alpha virt. eigenvalues -- 3.57281 3.58476 3.62331 3.80058 3.86278 Alpha virt. eigenvalues -- 3.89554 4.02704 4.11348 4.14824 4.15824 Alpha virt. eigenvalues -- 4.16577 4.17255 4.21701 4.22532 4.22969 Alpha virt. eigenvalues -- 4.24722 4.27635 4.30709 4.36357 4.40850 Alpha virt. eigenvalues -- 4.43570 4.44623 4.49316 4.51067 4.51866 Alpha virt. eigenvalues -- 4.52461 4.56524 4.60298 4.68177 4.72253 Alpha virt. eigenvalues -- 4.73002 4.84495 4.94924 5.00392 5.35629 Alpha virt. eigenvalues -- 5.73714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.431449 -0.000061 -0.000000 0.000049 0.000091 -0.078407 2 F -0.000061 9.167317 -0.000001 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-0.001456 -0.000861 -0.000000 4 O 0.000179 0.283973 0.018328 0.000000 0.000005 0.000001 5 N 0.000001 -0.006523 0.000033 0.000000 -0.000001 -0.047166 6 N 0.000026 -0.000029 -0.000000 -0.000000 0.000000 0.000000 7 N 0.000000 0.043957 -0.000016 0.000000 -0.000001 0.002669 8 N 0.000000 0.000226 -0.000001 -0.000000 0.000000 -0.027381 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004587 -0.022408 -0.010052 -0.000081 -0.000092 -0.000073 11 C -0.031505 0.006685 0.000006 0.000002 0.000001 0.000008 12 C -0.000057 -0.007465 0.000515 -0.000000 0.000001 0.002318 13 C -0.000035 -0.001234 -0.035800 0.003243 0.002338 -0.000042 14 C 0.387835 -0.000047 0.000269 0.000000 -0.000001 -0.000000 15 C -0.003405 -0.000082 -0.000024 -0.000000 -0.000000 0.000001 16 C 0.000019 0.000039 0.003805 -0.028883 0.000556 -0.000697 17 C 0.000019 0.000165 0.369721 0.000119 -0.027755 -0.000000 18 C -0.000053 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000227 0.362867 0.004244 -0.000053 20 C 0.000002 -0.000052 -0.026730 0.004152 0.371724 0.000006 21 C 0.000000 0.000880 -0.000003 -0.000001 -0.000000 0.392051 22 C -0.000035 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001927 -0.025569 -0.032970 0.000003 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000200 0.000021 -0.000000 0.000001 0.006502 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004599 -0.000193 -0.000017 0.000003 0.000000 -0.000006 33 H 0.000001 0.000121 -0.000018 -0.000000 -0.000000 -0.000103 34 H -0.000009 0.000156 -0.000033 -0.000002 -0.000000 0.000842 35 H -0.026578 -0.000142 0.000019 -0.000000 -0.000000 0.000000 36 H -0.028183 -0.000045 -0.000093 -0.000001 -0.000003 -0.000000 37 H 0.566798 0.000003 0.000008 0.000000 0.000000 0.000000 38 H 0.000003 0.346149 -0.000977 0.000000 0.000002 -0.000016 39 H 0.000008 -0.000977 0.523008 0.000013 -0.003862 0.000000 40 H 0.000000 0.000000 0.000013 0.506261 -0.000129 0.000015 41 H 0.000000 0.000002 -0.003862 -0.000129 0.522452 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.494117 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 -0.000102 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.032272 -0.000000 -0.000039 0.000081 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000002 0.000000 0.000158 -0.000000 -0.000000 5 N 0.000000 0.004791 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003835 0.000000 -0.000021 0.013455 0.000001 -0.000003 7 N 0.000000 -0.049285 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040273 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000760 0.000718 10 C 0.000000 0.000005 -0.000000 0.000002 -0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000039 0.000000 0.000000 12 C 0.000001 -0.000132 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000005 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000011 -0.000000 -0.000000 15 C 0.003009 -0.000000 -0.000002 -0.000315 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006509 0.000000 -0.009312 -0.008987 -0.000148 -0.000137 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006670 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.362340 -0.000000 0.003930 0.000552 0.000001 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004248 0.000000 -0.036013 -0.032555 0.001541 0.001540 25 C 0.000000 0.405287 0.000000 -0.000000 0.000000 0.000000 26 C 0.001772 -0.000000 0.367166 0.003812 -0.028244 0.000528 27 C -0.000197 -0.000000 0.004446 0.373772 0.000528 -0.027451 28 C 0.000068 -0.000000 -0.031244 0.000512 0.373964 0.003603 29 C 0.000001 -0.000000 0.000558 -0.032452 0.003550 0.374893 30 C -0.000000 0.000000 0.002613 0.002391 -0.035080 -0.036279 31 C 0.000000 0.000000 -0.000189 -0.000147 -0.003569 -0.003873 32 H -0.000004 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000005 -0.000000 0.000007 0.000000 -0.000000 34 H 0.000000 0.000006 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000143 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000102 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.495059 -0.000000 0.000628 -0.000006 0.000001 0.000000 44 H -0.000000 0.508645 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000628 -0.000000 0.578056 -0.000158 -0.004289 0.000019 46 H -0.000006 -0.000000 -0.000158 0.506506 0.000016 -0.003540 47 H 0.000001 -0.000000 -0.004289 0.000016 0.526883 -0.000153 48 H 0.000000 0.000000 0.000019 -0.003540 -0.000153 0.523880 Mulliken charges: 1 1 S 0.265332 2 F -0.337490 3 F -0.320103 4 O -0.601334 5 N -0.265980 6 N -0.459033 7 N -0.329259 8 N -0.475794 9 N -0.476972 10 C 0.296629 11 C -0.118784 12 C -0.100805 13 C -0.021184 14 C -0.375786 15 C 0.059333 16 C 0.379419 17 C -0.146543 18 C 0.297403 19 C -0.279302 20 C -0.209665 21 C 0.253235 22 C -0.402974 23 C 0.431652 24 C 0.065118 25 C 0.214940 26 C -0.150339 27 C -0.147704 28 C -0.133096 29 C -0.129122 30 C 0.071964 31 C 0.253541 32 H 0.124859 33 H 0.176061 34 H 0.146296 35 H 0.175147 36 H 0.127100 37 H 0.134453 38 H 0.357046 39 H 0.159772 40 H 0.180128 41 H 0.164350 42 H 0.175429 43 H 0.176561 44 H 0.164379 45 H 0.123850 46 H 0.176786 47 H 0.164237 48 H 0.166253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.265332 2 F -0.337490 3 F -0.320103 4 O -0.244289 5 N -0.265980 6 N -0.459033 7 N -0.329259 8 N -0.475794 9 N -0.476972 10 C 0.296629 11 C 0.006075 12 C 0.221552 13 C -0.021184 14 C 0.060915 15 C 0.059333 16 C 0.379419 17 C 0.013228 18 C 0.297403 19 C -0.099174 20 C -0.045315 21 C 0.428663 22 C -0.226413 23 C 0.431652 24 C 0.065118 25 C 0.379319 26 C -0.026489 27 C 0.029082 28 C 0.031141 29 C 0.037131 30 C 0.071964 31 C 0.253541 APT charges: 1 1 S -0.184250 2 F -0.496255 3 F -0.607445 4 O -0.659505 5 N -0.265811 6 N -0.502228 7 N -0.324719 8 N -0.476786 9 N -0.418254 10 C 0.528714 11 C 0.056382 12 C 0.252882 13 C -0.197085 14 C -0.005075 15 C 0.376034 16 C 0.541640 17 C 0.038632 18 C 0.162654 19 C -0.203800 20 C -0.150167 21 C 0.323809 22 C -0.057685 23 C 0.724625 24 C 0.258160 25 C 0.262435 26 C -0.143195 27 C -0.159422 28 C 0.055846 29 C 0.088776 30 C -0.083596 31 C 0.301544 32 H -0.013959 33 H -0.028331 34 H 0.037297 35 H 0.045423 36 H -0.014304 37 H -0.017817 38 H 0.368124 39 H 0.087597 40 H 0.072211 41 H 0.043944 42 H 0.077583 43 H 0.078937 44 H 0.047708 45 H 0.029398 46 H 0.081710 47 H 0.032537 48 H 0.035085 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.184250 2 F -0.496255 3 F -0.607445 4 O -0.291381 5 N -0.265811 6 N -0.502228 7 N -0.324719 8 N -0.476786 9 N -0.418254 10 C 0.528714 11 C 0.042423 12 C 0.261849 13 C -0.197085 14 C 0.008227 15 C 0.376034 16 C 0.541640 17 C 0.126229 18 C 0.162654 19 C -0.131590 20 C -0.106223 21 C 0.401391 22 C 0.021252 23 C 0.724625 24 C 0.258160 25 C 0.310144 26 C -0.113797 27 C -0.077712 28 C 0.088383 29 C 0.123861 30 C -0.083596 31 C 0.301544 Electronic spatial extent (au): = 17400.1911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3635 Y= -2.2452 Z= 3.3279 Tot= 5.9293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.4826 YY= -187.9179 ZZ= -169.6944 XY= -1.5925 XZ= 22.4798 YZ= -3.8665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4510 YY= 12.1137 ZZ= 30.3372 XY= -1.5925 XZ= 22.4798 YZ= -3.8665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -537.5669 YYY= 28.8310 ZZZ= -50.6576 XYY= 6.1399 XXY= -98.6558 XXZ= 179.0476 XZZ= -25.3960 YZZ= 16.5596 YYZ= -38.9597 XYZ= 26.6842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25008.9531 YYYY= -2602.4366 ZZZZ= -2027.1740 XXXY= -175.8391 XXXZ= 1522.7752 YYYX= 450.9949 YYYZ= 8.8429 ZZZX= 62.7560 ZZZY= 95.5794 XXYY= -3777.7617 XXZZ= -3452.1190 YYZZ= -793.5759 XXYZ= 42.5103 YYXZ= 58.7641 ZZXY= 41.6614 N-N= 3.106136737700D+03 E-N=-1.041469338078D+04 KE= 1.783700128391D+03 Exact polarizability: 428.007 26.508 175.715 -25.165 -31.806 266.089 Approx polarizability: 707.637 66.811 293.091 -85.587 -91.698 598.154 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.4051 -3.2352 -1.4774 0.0015 0.0016 0.0021 Low frequencies --- 10.1136 20.2842 24.1676 Diagonal vibrational polarizability: 41.8632028 167.2005142 44.5919949 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 9.7947 20.2334 24.1647 Red. masses -- 8.7769 7.3755 4.1273 Frc consts -- 0.0005 0.0018 0.0014 IR Inten -- 0.4423 0.2787 0.0332 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.16 -0.02 -0.03 0.00 -0.10 -0.00 -0.02 0.01 2 9 0.02 0.09 0.04 0.11 -0.06 0.01 -0.02 -0.03 -0.01 3 9 -0.05 0.08 0.12 -0.09 0.00 0.23 0.01 0.08 -0.04 4 8 -0.00 -0.13 -0.08 -0.07 0.03 -0.12 0.02 -0.03 0.02 5 7 0.12 -0.01 -0.10 -0.00 0.01 -0.06 0.03 -0.03 0.02 6 7 -0.03 -0.05 -0.00 0.02 0.03 -0.08 -0.01 -0.04 0.01 7 7 0.13 -0.05 -0.12 -0.06 0.01 -0.06 0.06 -0.01 0.04 8 7 0.20 0.08 -0.08 -0.04 -0.04 -0.01 0.05 -0.00 0.01 9 7 -0.09 0.26 0.08 0.13 -0.08 0.18 -0.05 0.05 -0.04 10 6 0.01 -0.06 -0.04 -0.01 0.02 -0.08 0.01 -0.03 0.01 11 6 -0.03 -0.07 -0.01 0.02 0.02 -0.12 -0.01 -0.04 0.01 12 6 0.08 -0.03 -0.08 0.03 0.02 -0.09 0.01 -0.04 0.02 13 6 -0.01 -0.03 0.00 -0.03 0.00 -0.01 0.01 -0.01 -0.00 14 6 -0.05 -0.10 0.01 0.04 0.06 -0.15 -0.01 -0.03 0.01 15 6 -0.03 -0.09 -0.01 0.01 0.02 -0.10 -0.01 -0.04 0.01 16 6 0.00 0.05 0.04 0.03 -0.03 0.04 -0.01 -0.01 -0.01 17 6 -0.03 -0.07 0.01 -0.11 0.04 0.03 0.02 0.02 -0.00 18 6 -0.03 -0.07 0.00 0.00 0.03 -0.05 -0.01 -0.01 0.01 19 6 -0.01 0.09 0.08 0.02 -0.04 0.12 -0.01 0.02 -0.03 20 6 -0.05 -0.04 0.05 -0.13 0.04 0.11 0.02 0.05 -0.01 21 6 0.16 0.07 -0.07 0.00 -0.03 -0.02 0.02 -0.02 0.01 22 6 -0.03 -0.13 -0.01 -0.03 0.01 -0.05 -0.01 0.00 0.01 23 6 -0.04 0.04 0.08 -0.07 0.00 0.15 0.01 0.05 -0.03 24 6 -0.04 -0.01 0.01 0.02 0.02 -0.00 -0.02 0.01 0.00 25 6 0.17 0.01 -0.12 -0.08 -0.01 -0.03 0.07 -0.00 0.03 26 6 -0.04 -0.05 0.01 -0.02 0.10 0.06 -0.05 0.24 0.03 27 6 -0.06 0.08 0.03 0.10 -0.08 -0.02 0.01 -0.21 -0.04 28 6 -0.05 0.02 0.03 0.00 0.08 0.10 -0.06 0.25 0.02 29 6 -0.07 0.15 0.05 0.12 -0.10 0.03 0.01 -0.20 -0.05 30 6 -0.06 0.12 0.05 0.08 -0.02 0.09 -0.03 0.03 -0.02 31 6 -0.08 0.20 0.07 0.11 -0.05 0.14 -0.04 0.04 -0.03 32 1 -0.04 -0.04 -0.00 0.02 -0.02 -0.14 -0.01 -0.03 0.01 33 1 0.09 -0.07 -0.12 0.02 0.03 -0.13 0.01 -0.05 0.04 34 1 0.08 0.01 -0.06 0.07 0.02 -0.08 -0.01 -0.04 0.02 35 1 -0.03 -0.14 0.00 0.05 0.09 -0.13 -0.01 -0.03 0.01 36 1 -0.05 -0.08 0.00 0.04 0.08 -0.17 -0.02 -0.03 0.01 37 1 -0.09 -0.11 0.03 0.03 0.05 -0.18 -0.02 -0.04 0.00 38 1 0.03 -0.12 -0.10 -0.08 0.03 -0.10 0.04 -0.02 0.04 39 1 -0.04 -0.13 -0.02 -0.16 0.07 -0.01 0.03 0.02 0.01 40 1 -0.01 0.15 0.11 0.07 -0.06 0.16 -0.02 0.02 -0.04 41 1 -0.07 -0.07 0.05 -0.20 0.07 0.13 0.03 0.07 -0.01 42 1 0.17 0.12 -0.04 0.04 -0.04 -0.01 -0.00 -0.02 -0.01 43 1 -0.03 -0.15 -0.01 -0.05 -0.00 -0.04 -0.01 0.00 0.01 44 1 0.19 -0.01 -0.14 -0.12 -0.02 -0.03 0.09 0.01 0.04 45 1 -0.03 -0.13 -0.00 -0.08 0.18 0.07 -0.08 0.43 0.07 46 1 -0.06 0.11 0.04 0.13 -0.13 -0.06 0.04 -0.38 -0.07 47 1 -0.05 -0.00 0.03 -0.03 0.14 0.15 -0.09 0.43 0.05 48 1 -0.08 0.23 0.07 0.18 -0.18 0.02 0.03 -0.37 -0.08 4 5 6 A A A Frequencies -- 27.2440 37.4948 53.0118 Red. masses -- 8.0696 6.7005 7.9595 Frc consts -- 0.0035 0.0056 0.0132 IR Inten -- 0.2735 0.3314 0.5308 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.02 0.04 -0.03 0.01 -0.01 -0.06 0.20 0.01 2 9 0.04 -0.22 -0.02 0.01 -0.18 -0.01 -0.00 -0.12 -0.05 3 9 -0.03 0.26 0.05 0.00 -0.20 0.01 -0.05 0.15 0.01 4 8 0.03 -0.04 0.05 -0.04 0.05 0.03 -0.01 -0.11 -0.04 5 7 -0.02 -0.03 -0.02 0.03 0.05 0.00 0.03 -0.11 -0.01 6 7 0.02 -0.02 0.03 -0.03 0.02 -0.00 0.00 -0.06 -0.02 7 7 0.07 -0.02 0.00 0.23 0.13 0.10 0.02 -0.10 0.00 8 7 -0.15 -0.17 -0.26 0.12 0.14 -0.11 0.17 0.04 0.17 9 7 -0.02 0.04 -0.04 -0.02 -0.04 -0.01 0.03 -0.13 -0.00 10 6 0.02 -0.04 0.04 -0.03 0.02 0.02 -0.00 -0.12 -0.04 11 6 0.02 -0.03 0.05 -0.02 0.02 -0.01 0.02 -0.11 -0.04 12 6 -0.02 -0.02 0.03 -0.05 0.00 0.04 0.01 -0.13 -0.04 13 6 0.02 -0.02 0.02 -0.03 0.01 0.02 -0.01 -0.11 -0.04 14 6 0.02 -0.03 0.05 -0.02 0.05 -0.04 0.06 -0.10 -0.04 15 6 0.02 -0.01 0.04 -0.03 0.02 -0.01 -0.00 -0.04 -0.02 16 6 0.03 -0.09 0.00 -0.00 -0.12 0.00 -0.01 -0.07 -0.04 17 6 -0.00 0.14 0.05 -0.06 0.09 0.04 -0.01 -0.07 -0.04 18 6 0.02 -0.00 0.03 -0.03 0.02 -0.00 -0.04 0.11 0.00 19 6 0.01 -0.00 0.01 0.01 -0.19 -0.00 -0.03 0.01 -0.02 20 6 -0.02 0.24 0.06 -0.05 0.03 0.04 -0.03 0.00 -0.02 21 6 -0.15 -0.13 -0.19 -0.03 0.06 -0.12 0.12 -0.02 0.10 22 6 0.03 0.02 0.03 -0.03 0.02 -0.00 -0.07 0.27 0.02 23 6 -0.01 0.16 0.04 -0.01 -0.12 0.01 -0.04 0.05 -0.01 24 6 0.01 0.00 0.01 -0.03 0.02 0.00 -0.03 0.10 0.01 25 6 -0.01 -0.10 -0.14 0.27 0.18 0.03 0.10 -0.00 0.11 26 6 0.03 -0.05 -0.01 -0.02 0.00 -0.00 -0.02 0.02 -0.00 27 6 -0.01 0.06 0.02 -0.03 0.03 0.00 -0.03 0.15 0.02 28 6 0.03 -0.04 -0.03 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 29 6 -0.02 0.07 0.01 -0.03 0.02 0.00 -0.02 0.11 0.02 30 6 -0.00 0.02 -0.02 -0.02 -0.00 -0.00 -0.01 0.02 0.01 31 6 -0.01 0.03 -0.03 -0.02 -0.02 -0.01 0.01 -0.05 0.00 32 1 0.03 -0.03 0.05 -0.02 -0.01 -0.02 0.02 -0.13 -0.05 33 1 -0.03 -0.01 0.08 -0.04 -0.05 0.11 0.01 -0.15 -0.04 34 1 -0.07 -0.01 0.02 -0.13 0.00 0.01 0.01 -0.14 -0.04 35 1 0.03 -0.04 0.05 -0.02 0.08 -0.02 0.07 -0.09 -0.03 36 1 0.02 -0.03 0.05 -0.01 0.06 -0.04 0.07 -0.11 -0.06 37 1 0.02 -0.03 0.05 -0.01 0.05 -0.06 0.06 -0.10 -0.04 38 1 0.07 -0.03 0.06 0.05 0.07 0.10 -0.01 -0.11 -0.04 39 1 -0.01 0.20 0.07 -0.08 0.18 0.06 -0.01 -0.10 -0.04 40 1 0.02 -0.06 -0.00 0.03 -0.30 -0.02 -0.03 0.04 -0.02 41 1 -0.04 0.37 0.09 -0.06 0.09 0.05 -0.03 0.04 -0.02 42 1 -0.24 -0.16 -0.25 -0.19 0.00 -0.22 0.15 -0.02 0.12 43 1 0.03 0.04 0.03 -0.03 0.01 -0.00 -0.11 0.44 0.04 44 1 0.04 -0.11 -0.16 0.43 0.26 0.08 0.11 0.03 0.14 45 1 0.06 -0.10 -0.02 -0.02 -0.01 -0.00 -0.02 -0.03 -0.01 46 1 -0.03 0.09 0.04 -0.03 0.04 0.01 -0.04 0.20 0.02 47 1 0.04 -0.08 -0.04 -0.02 -0.03 -0.01 -0.00 -0.09 -0.01 48 1 -0.05 0.11 0.02 -0.03 0.02 0.00 -0.02 0.14 0.02 7 8 9 A A A Frequencies -- 56.1085 69.6459 80.5676 Red. masses -- 10.8474 7.0711 7.3858 Frc consts -- 0.0201 0.0202 0.0282 IR Inten -- 0.6444 0.6202 0.0326 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.27 0.01 -0.11 0.02 0.04 -0.08 0.06 -0.04 2 9 -0.01 -0.02 0.00 0.17 -0.06 -0.05 0.02 0.22 0.06 3 9 -0.00 -0.03 0.00 0.07 -0.09 0.04 0.05 -0.06 0.03 4 8 -0.00 0.01 0.02 0.07 0.04 -0.07 0.03 0.04 0.01 5 7 -0.01 0.01 0.01 0.06 0.03 -0.03 0.10 -0.03 0.09 6 7 0.03 -0.22 -0.06 0.00 -0.04 0.07 -0.01 -0.08 -0.04 7 7 -0.00 0.02 0.02 -0.08 -0.01 -0.09 0.20 0.07 0.18 8 7 0.00 0.03 0.02 0.01 -0.02 0.07 -0.10 -0.25 -0.11 9 7 -0.03 0.44 0.15 -0.19 0.02 -0.18 -0.03 -0.05 -0.00 10 6 -0.01 0.01 0.01 0.07 0.05 -0.06 0.04 0.01 -0.00 11 6 -0.02 -0.00 0.00 0.02 0.02 -0.06 -0.01 -0.04 -0.09 12 6 -0.02 0.01 0.01 0.10 0.05 -0.07 0.10 -0.04 0.04 13 6 -0.01 0.01 0.01 0.06 0.07 -0.04 0.03 0.05 0.02 14 6 -0.05 -0.00 0.00 0.08 0.07 -0.10 -0.00 0.05 -0.15 15 6 -0.00 -0.01 -0.02 -0.03 -0.02 0.03 -0.02 -0.07 -0.06 16 6 -0.01 -0.01 0.01 0.11 -0.02 -0.03 0.02 0.13 0.04 17 6 -0.01 0.02 0.01 0.02 0.14 -0.02 0.04 -0.06 -0.00 18 6 0.03 -0.15 -0.07 -0.03 -0.03 0.11 -0.04 0.01 -0.01 19 6 -0.00 -0.02 0.00 0.12 -0.07 -0.00 0.03 0.11 0.05 20 6 -0.01 0.02 0.01 0.02 0.10 0.02 0.05 -0.09 0.00 21 6 -0.01 0.01 0.01 0.11 0.02 0.06 -0.08 -0.22 -0.09 22 6 -0.01 0.10 -0.03 -0.09 0.00 0.10 -0.08 0.10 -0.01 23 6 -0.01 -0.01 0.01 0.07 -0.02 0.02 0.04 -0.01 0.03 24 6 0.05 -0.25 -0.08 -0.03 -0.04 0.10 -0.04 0.02 -0.00 25 6 0.01 0.03 0.02 -0.10 -0.05 -0.03 0.08 -0.07 0.05 26 6 0.04 -0.25 -0.06 -0.01 -0.03 0.06 -0.05 0.01 0.00 27 6 0.07 -0.25 -0.08 -0.09 -0.05 0.10 -0.04 0.03 0.00 28 6 0.03 -0.15 -0.02 -0.03 -0.02 0.01 -0.04 0.00 0.01 29 6 0.06 -0.15 -0.04 -0.12 -0.04 0.05 -0.04 0.03 0.01 30 6 0.03 -0.07 -0.00 -0.09 -0.03 0.01 -0.04 0.01 0.01 31 6 0.00 0.18 0.07 -0.13 -0.00 -0.07 -0.04 -0.02 0.00 32 1 -0.01 0.01 0.02 -0.04 0.01 -0.12 -0.03 -0.07 -0.12 33 1 -0.02 0.01 0.02 0.10 0.07 -0.11 0.10 -0.04 -0.00 34 1 -0.02 0.01 0.01 0.14 0.05 -0.05 0.14 -0.06 0.04 35 1 -0.07 -0.01 -0.02 0.15 0.07 -0.02 0.02 0.09 -0.10 36 1 -0.07 0.00 0.03 0.11 0.13 -0.18 0.00 0.10 -0.18 37 1 -0.05 -0.00 -0.00 0.01 0.04 -0.10 -0.03 0.02 -0.21 38 1 -0.00 0.01 0.02 0.05 0.03 -0.09 0.09 0.05 0.07 39 1 -0.02 0.04 0.02 -0.02 0.22 -0.02 0.05 -0.12 -0.02 40 1 -0.00 -0.04 -0.00 0.15 -0.16 -0.00 0.02 0.18 0.07 41 1 -0.01 0.03 0.01 -0.03 0.15 0.04 0.06 -0.19 -0.01 42 1 -0.02 0.01 0.01 0.22 0.05 0.12 -0.18 -0.31 -0.18 43 1 -0.02 0.23 -0.03 -0.12 0.02 0.13 -0.12 0.19 0.02 44 1 0.02 0.04 0.03 -0.21 -0.08 -0.05 0.12 -0.03 0.09 45 1 0.03 -0.29 -0.07 0.03 -0.03 0.07 -0.05 -0.01 -0.00 46 1 0.09 -0.28 -0.10 -0.11 -0.06 0.14 -0.04 0.04 0.00 47 1 0.01 -0.11 0.00 -0.01 -0.02 -0.02 -0.04 -0.01 0.01 48 1 0.07 -0.11 -0.03 -0.16 -0.04 0.05 -0.04 0.04 0.01 10 11 12 A A A Frequencies -- 90.8332 120.1365 137.0641 Red. masses -- 5.4454 4.2879 7.4914 Frc consts -- 0.0265 0.0365 0.0829 IR Inten -- 1.9851 2.7485 3.6083 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.02 0.01 -0.00 0.02 0.01 -0.03 0.06 2 9 -0.02 0.01 -0.01 0.10 0.01 -0.07 0.12 -0.05 -0.01 3 9 -0.07 0.12 0.05 -0.00 0.00 0.05 0.05 0.11 0.07 4 8 -0.06 0.03 -0.05 0.02 -0.06 -0.12 0.06 0.05 0.05 5 7 -0.08 -0.02 -0.04 -0.01 0.01 -0.05 -0.07 0.01 -0.02 6 7 0.06 0.06 0.06 -0.02 0.04 0.02 -0.06 0.01 0.04 7 7 0.02 0.07 0.05 0.02 0.17 0.07 -0.04 0.01 -0.01 8 7 -0.01 0.05 0.01 -0.06 -0.05 0.09 -0.01 0.08 -0.00 9 7 -0.09 0.09 -0.17 0.01 0.00 0.04 0.09 -0.02 0.37 10 6 -0.02 -0.02 -0.05 0.02 0.00 -0.08 0.04 0.01 0.02 11 6 0.07 0.02 -0.05 -0.02 0.02 0.05 0.01 0.00 0.00 12 6 -0.07 -0.02 -0.04 0.04 0.05 -0.12 -0.04 0.02 0.02 13 6 -0.02 -0.09 -0.04 0.02 0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.08 -0.09 -0.09 -0.16 0.19 0.15 0.10 -0.07 15 6 0.03 0.06 0.02 -0.01 0.03 0.03 -0.03 -0.01 0.07 16 6 -0.02 -0.02 -0.02 0.05 0.00 -0.05 0.09 -0.04 -0.00 17 6 -0.02 -0.18 -0.05 -0.01 0.00 -0.07 0.09 -0.12 -0.03 18 6 0.05 -0.01 0.09 -0.01 0.01 0.00 -0.05 0.02 0.00 19 6 -0.04 0.05 0.01 0.05 -0.00 -0.01 0.08 0.00 0.03 20 6 -0.03 -0.14 -0.03 -0.02 -0.00 -0.03 0.08 -0.12 -0.01 21 6 -0.10 -0.03 -0.06 -0.05 -0.12 -0.04 -0.05 0.05 -0.01 22 6 0.02 -0.05 0.07 0.01 -0.02 0.00 -0.00 -0.00 0.01 23 6 -0.05 0.01 0.01 0.01 -0.00 0.00 0.08 -0.01 0.02 24 6 0.06 -0.04 0.09 -0.01 0.00 -0.01 -0.09 0.01 -0.07 25 6 0.05 0.11 0.07 -0.02 0.13 0.15 -0.01 0.05 -0.00 26 6 0.08 -0.04 0.06 -0.01 -0.00 -0.01 -0.08 0.00 -0.10 27 6 0.03 -0.06 0.08 -0.01 -0.00 -0.01 -0.14 -0.02 -0.08 28 6 0.07 -0.04 0.02 -0.01 -0.01 -0.01 -0.10 -0.02 -0.15 29 6 0.01 -0.06 0.05 -0.01 -0.01 -0.01 -0.15 -0.03 -0.13 30 6 0.03 -0.04 0.02 -0.01 -0.01 -0.01 -0.14 -0.03 -0.15 31 6 -0.02 0.02 -0.05 -0.01 -0.00 0.01 -0.08 -0.02 -0.01 32 1 0.06 -0.06 -0.11 -0.03 0.15 0.12 -0.03 -0.06 -0.08 33 1 -0.08 0.00 -0.02 0.04 0.09 -0.20 -0.06 0.06 0.06 34 1 -0.08 -0.03 -0.05 0.13 0.04 -0.10 -0.07 0.03 0.01 35 1 0.24 0.16 -0.02 -0.11 -0.30 0.09 0.23 0.17 0.05 36 1 0.25 0.04 -0.17 -0.12 -0.21 0.25 0.20 0.12 -0.19 37 1 0.25 0.10 -0.11 -0.11 -0.13 0.32 0.13 0.08 -0.10 38 1 -0.07 0.03 -0.02 0.07 -0.06 -0.14 0.02 0.04 0.04 39 1 -0.01 -0.25 -0.08 -0.03 -0.00 -0.09 0.10 -0.16 -0.04 40 1 -0.05 0.15 0.04 0.07 -0.01 0.01 0.07 0.05 0.04 41 1 -0.03 -0.19 -0.04 -0.05 -0.00 -0.02 0.07 -0.17 -0.02 42 1 -0.17 -0.09 -0.12 -0.07 -0.25 -0.12 -0.07 0.05 -0.02 43 1 0.00 -0.11 0.09 0.03 -0.05 -0.01 0.02 -0.01 -0.01 44 1 0.13 0.19 0.14 -0.01 0.24 0.26 0.02 0.06 0.00 45 1 0.10 -0.02 0.06 -0.01 0.00 -0.01 -0.05 0.01 -0.10 46 1 0.02 -0.07 0.10 -0.01 -0.00 -0.01 -0.16 -0.02 -0.05 47 1 0.08 -0.02 -0.00 -0.01 -0.00 -0.01 -0.08 -0.01 -0.19 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.01 -0.18 -0.05 -0.14 13 14 15 A A A Frequencies -- 143.4625 158.6256 184.8727 Red. masses -- 8.4473 6.5593 7.0492 Frc consts -- 0.1024 0.0972 0.1419 IR Inten -- 4.0255 2.0031 0.2617 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.03 0.04 0.06 0.10 0.02 -0.05 0.00 2 9 -0.08 0.04 -0.00 -0.10 0.07 -0.01 0.06 0.21 -0.01 3 9 -0.04 -0.08 -0.06 -0.07 -0.10 -0.05 0.04 -0.15 0.05 4 8 -0.06 -0.05 -0.07 -0.06 -0.05 -0.09 0.11 -0.07 0.06 5 7 0.13 -0.02 0.04 0.05 -0.00 -0.02 -0.24 -0.16 -0.06 6 7 -0.06 0.29 0.07 0.04 -0.12 0.07 0.01 -0.04 0.00 7 7 0.08 -0.04 0.01 0.03 0.03 -0.00 -0.09 -0.12 -0.00 8 7 0.04 -0.13 0.00 0.01 -0.06 0.02 0.02 0.14 0.01 9 7 -0.01 0.24 0.12 0.12 -0.15 0.12 0.00 0.05 -0.01 10 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.04 0.02 -0.09 -0.01 11 6 0.01 0.01 0.00 0.03 0.00 0.00 0.02 -0.10 -0.02 12 6 0.09 -0.04 -0.03 0.05 -0.01 -0.07 -0.15 -0.09 0.02 13 6 -0.05 0.03 0.01 -0.06 0.02 -0.01 0.03 -0.01 -0.06 14 6 0.14 0.01 0.02 0.21 0.05 -0.02 0.07 -0.08 -0.04 15 6 -0.02 0.11 0.05 0.02 0.01 0.08 0.02 -0.08 -0.00 16 6 -0.06 0.02 -0.01 -0.08 0.03 -0.02 0.04 0.08 -0.02 17 6 -0.07 0.09 0.02 -0.10 0.11 0.01 -0.02 0.15 -0.02 18 6 -0.05 0.25 0.05 0.07 -0.16 0.04 -0.01 0.04 0.00 19 6 -0.06 -0.00 -0.02 -0.08 0.00 -0.03 0.04 0.06 0.02 20 6 -0.06 0.09 0.00 -0.10 0.13 0.01 -0.05 0.21 0.04 21 6 0.11 -0.08 0.03 0.04 -0.06 -0.01 -0.18 0.00 -0.05 22 6 -0.01 0.12 0.04 0.08 -0.12 0.05 -0.01 0.07 0.01 23 6 -0.06 0.01 -0.02 -0.09 0.01 -0.02 0.01 0.05 0.03 24 6 -0.03 0.13 0.01 0.04 -0.10 -0.01 -0.00 0.05 0.00 25 6 0.03 -0.11 -0.01 -0.00 -0.00 0.03 0.07 0.06 0.04 26 6 0.00 -0.00 -0.03 0.05 -0.00 -0.04 0.00 0.02 -0.00 27 6 -0.02 -0.01 -0.02 -0.03 -0.03 0.00 0.01 0.03 -0.00 28 6 0.03 -0.18 -0.08 0.00 0.13 -0.07 0.02 -0.03 -0.00 29 6 0.01 -0.19 -0.07 -0.08 0.10 -0.03 0.02 -0.02 -0.00 30 6 0.02 -0.22 -0.08 -0.06 0.15 -0.07 0.03 -0.04 -0.01 31 6 0.00 -0.06 -0.02 -0.01 0.06 -0.04 0.02 -0.02 -0.01 32 1 0.00 -0.02 -0.02 -0.00 -0.04 -0.06 0.01 -0.13 -0.04 33 1 0.11 -0.10 -0.08 0.05 -0.03 -0.12 -0.19 0.03 0.10 34 1 0.12 -0.05 -0.02 0.09 -0.00 -0.05 -0.17 -0.12 -0.01 35 1 0.19 0.03 0.08 0.35 0.06 0.12 0.14 -0.08 0.02 36 1 0.18 -0.01 -0.07 0.28 0.10 -0.20 0.10 -0.03 -0.12 37 1 0.14 0.02 0.05 0.13 0.02 0.01 0.02 -0.10 -0.04 38 1 -0.01 -0.04 -0.04 -0.03 -0.05 -0.08 0.11 -0.08 0.04 39 1 -0.07 0.12 0.02 -0.11 0.15 0.01 -0.05 0.21 -0.03 40 1 -0.05 -0.04 -0.03 -0.06 -0.04 -0.03 0.07 0.03 0.04 41 1 -0.06 0.13 0.01 -0.10 0.19 0.02 -0.10 0.30 0.06 42 1 0.14 -0.07 0.05 0.06 -0.09 -0.02 -0.28 0.02 -0.08 43 1 0.01 0.04 0.03 0.10 -0.13 0.04 -0.02 0.14 0.01 44 1 -0.02 -0.13 -0.03 -0.03 0.02 0.05 0.22 0.13 0.08 45 1 0.00 0.05 -0.02 0.11 -0.02 -0.04 -0.00 0.03 0.00 46 1 -0.04 0.04 0.00 -0.05 -0.08 0.03 0.01 0.04 -0.00 47 1 0.04 -0.23 -0.10 0.02 0.18 -0.10 0.01 -0.05 -0.00 48 1 0.00 -0.24 -0.08 -0.14 0.13 -0.03 0.03 -0.03 -0.01 16 17 18 A A A Frequencies -- 201.5205 210.6556 228.3143 Red. masses -- 5.1507 4.2500 1.5443 Frc consts -- 0.1232 0.1111 0.0474 IR Inten -- 3.0108 2.1348 0.1043 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 -0.01 0.08 0.03 0.05 -0.01 0.02 -0.03 2 9 -0.11 -0.03 0.14 0.04 0.00 -0.03 -0.02 0.03 0.05 3 9 0.08 0.02 -0.11 -0.00 0.00 0.02 0.04 0.01 -0.02 4 8 -0.04 -0.11 -0.05 0.02 -0.03 0.01 -0.02 -0.00 -0.01 5 7 -0.02 0.04 -0.14 0.02 0.01 0.02 -0.01 -0.02 -0.03 6 7 0.00 -0.08 -0.02 -0.11 0.03 -0.03 -0.01 0.05 -0.02 7 7 -0.06 0.15 -0.08 0.01 -0.00 0.01 -0.01 -0.01 -0.01 8 7 -0.04 0.02 0.06 0.00 -0.01 -0.00 0.01 0.00 0.01 9 7 -0.02 0.03 -0.02 -0.11 -0.03 -0.12 -0.03 -0.03 0.00 10 6 0.02 -0.04 0.04 -0.01 -0.00 0.01 0.00 -0.02 -0.00 11 6 0.01 -0.07 -0.01 -0.03 0.00 0.05 0.02 0.00 -0.01 12 6 0.06 0.09 -0.09 0.00 0.00 0.01 0.01 -0.01 -0.02 13 6 0.01 -0.05 0.14 0.00 0.01 -0.02 0.01 -0.02 0.03 14 6 0.02 0.03 -0.09 0.16 0.04 0.03 0.07 -0.02 0.01 15 6 0.02 -0.11 -0.01 -0.06 0.03 0.07 0.00 0.05 -0.01 16 6 -0.03 -0.04 0.11 0.01 0.00 -0.02 0.01 -0.02 0.03 17 6 0.07 0.00 0.13 -0.00 -0.00 -0.02 0.02 0.01 0.03 18 6 -0.01 0.03 -0.01 -0.06 -0.01 -0.12 -0.00 -0.01 -0.02 19 6 -0.02 -0.03 0.02 0.01 0.00 -0.00 0.01 -0.03 0.01 20 6 0.09 0.05 0.06 -0.01 -0.01 -0.01 0.03 0.04 0.02 21 6 -0.01 -0.04 -0.07 0.01 0.00 0.01 -0.00 -0.02 -0.01 22 6 -0.02 0.09 -0.01 0.06 -0.02 -0.10 0.00 -0.03 -0.02 23 6 0.05 0.01 0.00 0.00 -0.00 -0.00 0.03 0.00 0.01 24 6 -0.02 0.04 -0.01 -0.08 -0.02 -0.13 -0.01 -0.02 -0.01 25 6 -0.07 0.14 0.05 0.00 -0.01 -0.00 0.01 0.01 0.01 26 6 -0.03 0.02 -0.00 -0.15 -0.05 -0.02 -0.03 -0.02 0.00 27 6 0.00 0.03 -0.01 0.02 -0.00 -0.11 -0.01 -0.02 -0.01 28 6 -0.01 -0.03 0.01 -0.10 -0.02 0.12 -0.03 0.00 0.02 29 6 0.02 -0.02 0.00 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.01 -0.04 0.01 0.00 0.01 0.14 -0.03 0.01 0.02 31 6 0.01 -0.02 0.01 -0.01 -0.00 0.13 -0.03 0.01 0.02 32 1 0.00 -0.10 -0.04 -0.07 -0.03 -0.01 0.04 -0.01 0.00 33 1 0.05 0.14 -0.16 0.01 -0.01 -0.01 0.00 0.01 -0.03 34 1 0.11 0.17 -0.03 0.01 0.00 0.01 0.02 0.00 -0.01 35 1 0.25 -0.04 0.08 0.43 -0.01 0.24 -0.34 0.23 -0.20 36 1 0.07 0.30 -0.28 0.27 0.19 -0.25 -0.00 -0.49 0.31 37 1 -0.25 -0.09 -0.11 -0.04 -0.02 0.10 0.59 0.18 -0.05 38 1 -0.03 -0.12 -0.11 0.03 -0.03 -0.00 -0.02 -0.00 0.00 39 1 0.11 0.00 0.18 -0.01 -0.00 -0.03 0.03 0.03 0.05 40 1 -0.07 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.04 -0.01 41 1 0.14 0.09 0.05 -0.01 -0.02 -0.01 0.03 0.08 0.03 42 1 0.03 -0.14 -0.11 0.01 0.00 0.01 -0.00 -0.03 -0.02 43 1 -0.02 0.17 -0.00 0.14 -0.05 -0.16 0.01 -0.07 -0.03 44 1 -0.10 0.22 0.14 -0.00 -0.02 -0.01 0.01 0.02 0.02 45 1 -0.04 0.01 -0.00 -0.26 -0.08 -0.04 -0.04 -0.03 -0.00 46 1 0.01 0.04 -0.03 0.07 0.01 -0.20 -0.01 -0.03 -0.01 47 1 -0.01 -0.05 0.02 -0.16 -0.03 0.21 -0.03 0.01 0.02 48 1 0.04 -0.02 0.00 0.20 0.05 0.04 -0.00 0.01 0.01 19 20 21 A A A Frequencies -- 239.8043 243.1335 278.9006 Red. masses -- 6.6002 2.8636 6.8834 Frc consts -- 0.2236 0.0997 0.3155 IR Inten -- 0.4315 0.2765 0.2722 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.01 0.08 -0.05 0.09 -0.04 -0.08 0.07 2 9 0.06 -0.28 -0.04 0.01 0.02 -0.06 0.05 0.01 -0.01 3 9 0.05 -0.21 -0.05 -0.06 0.00 0.03 0.02 0.02 -0.01 4 8 0.00 -0.02 -0.00 0.02 0.01 0.03 -0.01 -0.08 -0.00 5 7 -0.00 0.00 -0.03 0.04 0.05 -0.01 -0.02 -0.04 -0.03 6 7 -0.00 0.00 0.00 -0.01 -0.13 0.03 -0.11 0.19 0.08 7 7 -0.01 0.02 -0.02 0.00 0.06 -0.01 -0.01 -0.02 -0.02 8 7 -0.00 0.00 0.01 -0.02 -0.01 0.01 0.02 -0.01 0.02 9 7 -0.01 -0.00 -0.00 -0.00 0.04 -0.02 0.12 -0.13 -0.08 10 6 -0.00 -0.02 0.00 -0.00 0.00 0.02 -0.02 -0.02 0.02 11 6 0.00 -0.02 0.00 -0.01 -0.04 0.02 -0.06 -0.02 0.02 12 6 -0.01 -0.00 -0.01 0.02 0.03 -0.01 0.00 -0.01 -0.02 13 6 -0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 0.00 0.00 14 6 0.02 -0.01 -0.01 -0.06 0.08 -0.08 -0.11 0.10 -0.08 15 6 -0.00 0.00 0.00 0.00 -0.12 0.05 -0.07 0.02 0.05 16 6 -0.03 0.16 0.04 -0.01 -0.00 -0.05 0.01 -0.00 0.01 17 6 0.00 0.01 0.01 -0.04 -0.00 -0.04 0.01 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.14 0.04 19 6 -0.09 0.46 0.10 -0.01 -0.03 -0.03 0.01 -0.01 0.01 20 6 0.01 -0.03 -0.00 -0.05 -0.02 -0.02 0.02 -0.01 -0.00 21 6 0.00 -0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.04 -0.02 22 6 0.01 0.00 -0.00 0.03 0.09 0.02 -0.08 0.18 0.06 23 6 -0.02 0.16 0.03 -0.04 -0.02 -0.01 0.02 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.02 0.04 -0.02 0.02 -0.12 -0.03 25 6 -0.01 0.02 0.01 -0.03 0.02 -0.00 0.02 0.00 0.02 26 6 -0.01 -0.00 -0.00 -0.02 0.03 -0.01 0.06 -0.21 -0.08 27 6 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.08 -0.21 -0.05 28 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.03 0.03 -0.03 29 6 0.00 0.00 0.00 0.03 -0.00 0.00 0.06 0.01 -0.01 30 6 -0.00 0.00 0.01 0.03 -0.04 0.01 0.03 0.26 0.01 31 6 -0.00 0.00 0.01 0.03 -0.03 0.01 0.05 0.24 0.00 32 1 0.01 -0.03 -0.01 -0.04 -0.07 -0.02 -0.07 -0.06 -0.01 33 1 -0.01 -0.01 0.02 0.03 -0.00 -0.03 0.00 0.01 -0.06 34 1 -0.04 0.01 -0.01 0.02 0.06 0.01 0.04 0.01 0.00 35 1 -0.16 0.12 -0.10 -0.44 0.37 -0.24 -0.18 0.20 -0.08 36 1 -0.01 -0.21 0.13 -0.15 -0.23 0.22 -0.14 0.14 -0.02 37 1 0.25 0.08 -0.05 0.38 0.19 -0.29 -0.08 0.07 -0.23 38 1 -0.01 -0.03 -0.02 0.01 0.00 0.02 0.04 -0.08 -0.02 39 1 0.03 -0.12 -0.01 -0.06 0.00 -0.06 0.02 -0.00 0.00 40 1 -0.10 0.51 0.10 0.01 -0.03 -0.01 0.00 -0.01 0.00 41 1 0.06 -0.29 -0.05 -0.06 -0.01 -0.02 0.01 -0.01 0.00 42 1 0.01 -0.03 -0.02 0.05 -0.01 -0.00 -0.01 -0.05 -0.03 43 1 0.01 0.00 -0.00 0.05 0.20 0.01 -0.08 0.16 0.05 44 1 -0.01 0.03 0.02 -0.07 0.02 0.00 0.03 0.03 0.04 45 1 -0.01 -0.01 -0.00 -0.04 0.03 -0.01 0.11 -0.35 -0.10 46 1 0.00 -0.00 -0.01 0.02 0.06 -0.03 0.12 -0.30 -0.10 47 1 -0.01 -0.00 0.01 -0.01 -0.04 0.03 0.01 0.03 -0.00 48 1 0.00 0.00 0.00 0.05 -0.01 0.00 0.04 -0.01 -0.01 22 23 24 A A A Frequencies -- 284.6444 289.0103 302.9326 Red. masses -- 7.5514 4.5558 7.3867 Frc consts -- 0.3605 0.2242 0.3994 IR Inten -- 0.4036 0.1264 2.5126 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.02 -0.06 -0.05 -0.08 -0.08 -0.02 0.08 -0.05 2 9 -0.06 -0.00 -0.00 -0.07 -0.01 -0.01 -0.18 -0.03 -0.00 3 9 -0.03 -0.02 0.02 -0.06 -0.02 0.05 -0.09 -0.03 0.13 4 8 -0.02 0.10 -0.04 0.11 0.04 0.10 0.37 -0.13 0.21 5 7 -0.02 -0.03 -0.01 0.06 0.12 0.04 0.04 -0.03 -0.15 6 7 0.14 0.05 -0.04 0.03 -0.06 -0.04 -0.00 0.15 -0.02 7 7 -0.00 -0.03 -0.01 0.01 0.12 0.01 -0.01 0.05 -0.11 8 7 0.02 0.00 0.00 -0.06 0.00 -0.02 0.03 -0.06 0.07 9 7 -0.19 -0.12 0.10 0.02 -0.04 -0.01 -0.02 -0.00 0.02 10 6 0.05 0.02 -0.03 0.02 0.00 0.03 0.06 -0.03 0.07 11 6 0.10 0.04 -0.03 0.03 -0.04 -0.01 -0.00 -0.01 0.04 12 6 0.00 -0.01 -0.01 -0.01 0.04 0.05 0.00 -0.00 0.00 13 6 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.04 0.02 -0.02 14 6 -0.12 0.01 -0.03 0.22 -0.16 0.10 -0.07 0.12 -0.06 15 6 0.15 -0.00 -0.07 0.02 -0.06 -0.04 0.00 0.10 -0.02 16 6 -0.00 -0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.01 -0.04 17 6 -0.02 -0.01 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 18 6 0.09 0.10 -0.00 -0.02 0.05 0.00 0.01 0.00 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 0.00 0.00 -0.05 20 6 -0.02 0.01 -0.00 -0.03 -0.00 -0.01 -0.03 -0.03 -0.02 21 6 -0.01 -0.01 -0.01 0.03 0.08 0.02 0.07 -0.11 -0.06 22 6 0.13 0.21 0.00 -0.09 0.16 0.01 0.02 -0.14 -0.03 23 6 -0.03 0.01 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.02 24 6 0.05 -0.04 0.03 0.01 -0.02 0.00 0.01 -0.00 0.01 25 6 0.02 -0.01 -0.00 -0.07 0.03 -0.02 -0.02 0.05 0.05 26 6 0.00 -0.11 0.08 0.02 -0.06 -0.01 0.01 0.01 0.02 27 6 -0.08 -0.11 0.03 0.01 -0.06 -0.01 -0.01 -0.00 0.02 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.00 -0.01 -0.00 -0.02 -0.00 0.00 30 6 -0.19 0.05 0.08 -0.01 0.06 0.00 -0.02 -0.01 -0.00 31 6 -0.23 0.04 0.08 -0.01 0.06 -0.00 -0.02 -0.01 -0.00 32 1 0.13 0.09 0.03 0.03 -0.04 -0.00 0.05 -0.06 0.06 33 1 -0.01 0.01 0.03 0.01 -0.03 0.10 0.01 -0.04 0.11 34 1 -0.02 -0.05 -0.03 -0.08 0.08 0.04 -0.14 0.09 0.00 35 1 -0.07 -0.15 -0.07 0.28 -0.20 0.13 -0.09 0.20 -0.03 36 1 -0.18 0.24 0.02 0.30 -0.36 -0.02 -0.10 0.23 -0.03 37 1 -0.34 -0.09 -0.05 0.31 -0.07 0.30 -0.10 0.06 -0.21 38 1 -0.06 0.09 0.00 0.06 0.03 0.06 0.34 -0.15 0.00 39 1 -0.03 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.00 -0.04 40 1 0.00 0.03 -0.00 0.01 -0.00 -0.01 0.03 0.01 -0.03 41 1 -0.01 0.02 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.04 42 1 -0.01 -0.01 -0.01 0.07 0.09 0.04 0.13 -0.21 -0.09 43 1 0.14 0.30 -0.01 -0.14 0.27 0.04 0.04 -0.28 -0.04 44 1 0.03 -0.00 0.00 -0.14 -0.01 -0.06 -0.07 0.13 0.13 45 1 -0.02 -0.19 0.06 0.04 -0.12 -0.02 0.01 0.03 0.02 46 1 -0.13 -0.19 0.11 0.02 -0.09 -0.01 -0.02 0.00 0.03 47 1 -0.00 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.01 48 1 -0.10 -0.05 0.02 -0.01 -0.02 -0.01 -0.03 0.00 0.00 25 26 27 A A A Frequencies -- 318.1011 340.2330 365.0445 Red. masses -- 7.6126 6.7883 5.4815 Frc consts -- 0.4539 0.4630 0.4304 IR Inten -- 1.4050 6.4134 1.9368 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.01 -0.01 -0.00 -0.03 -0.02 2 9 -0.25 -0.07 0.09 0.22 0.09 -0.05 0.05 -0.04 -0.01 3 9 0.02 -0.02 0.15 -0.02 0.01 -0.17 -0.09 0.09 -0.15 4 8 0.00 0.37 -0.07 -0.07 0.24 0.23 0.13 0.01 -0.01 5 7 -0.02 -0.12 -0.12 0.07 -0.04 -0.19 -0.10 -0.12 -0.03 6 7 -0.05 -0.06 0.06 -0.00 0.02 -0.00 0.02 -0.06 -0.02 7 7 -0.02 -0.07 -0.09 -0.00 0.06 -0.16 -0.03 -0.13 -0.01 8 7 0.08 -0.03 0.04 0.06 -0.08 0.07 0.06 0.03 0.01 9 7 0.04 0.01 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.10 -0.12 -0.06 -0.04 0.09 0.06 0.09 -0.00 11 6 0.01 0.08 -0.08 -0.00 -0.03 0.02 -0.01 0.07 0.01 12 6 -0.01 -0.06 -0.04 -0.06 -0.06 0.05 0.14 0.08 -0.03 13 6 0.06 0.04 0.01 -0.04 -0.08 -0.00 -0.03 0.22 0.07 14 6 -0.01 -0.08 0.05 -0.00 -0.05 0.04 0.06 0.03 0.07 15 6 -0.04 -0.04 0.06 0.00 0.01 -0.00 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.03 -0.03 0.00 -0.04 0.08 0.03 17 6 0.03 0.02 0.01 -0.03 -0.03 0.01 -0.08 0.12 0.08 18 6 -0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.07 0.03 -0.05 -0.08 -0.01 0.08 -0.06 -0.06 0.05 20 6 0.04 -0.01 -0.03 -0.05 0.03 0.07 -0.03 -0.20 0.06 21 6 0.03 -0.12 -0.06 0.13 -0.14 -0.10 -0.07 -0.07 -0.03 22 6 -0.03 0.03 0.03 0.00 -0.02 -0.00 -0.02 0.06 0.00 23 6 0.05 0.01 -0.02 -0.06 0.00 0.05 -0.09 -0.12 0.03 24 6 -0.04 0.00 -0.05 0.00 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.04 -0.01 0.02 -0.02 0.05 0.03 0.07 -0.01 0.02 26 6 -0.04 -0.00 -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.07 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.12 0.22 -0.10 0.03 -0.05 0.03 -0.03 0.11 0.02 33 1 -0.03 -0.05 0.16 -0.03 -0.19 0.10 0.09 0.29 -0.21 34 1 -0.18 -0.14 -0.13 -0.22 0.14 0.08 0.37 0.04 0.04 35 1 0.00 -0.21 -0.02 0.10 -0.12 0.08 0.05 0.04 0.07 36 1 -0.02 -0.12 0.07 0.02 0.04 -0.04 0.09 -0.08 0.04 37 1 -0.04 -0.05 0.19 -0.12 -0.08 0.08 0.14 0.08 0.13 38 1 -0.12 0.36 0.10 -0.29 0.20 0.26 0.19 0.02 -0.04 39 1 0.04 0.05 0.03 -0.05 -0.01 0.00 -0.14 0.18 0.05 40 1 0.06 0.05 -0.05 -0.07 0.01 0.10 -0.00 -0.07 0.10 41 1 0.07 -0.02 -0.05 -0.10 0.05 0.09 -0.01 -0.32 0.03 42 1 0.04 -0.17 -0.09 0.22 -0.25 -0.12 -0.14 -0.07 -0.06 43 1 -0.02 0.07 0.03 0.00 -0.03 -0.01 -0.04 0.12 0.02 44 1 0.06 0.06 0.08 -0.09 0.13 0.13 0.17 0.03 0.06 45 1 -0.06 -0.01 -0.06 0.01 0.00 0.00 0.00 -0.01 -0.00 46 1 0.05 0.03 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.00 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 391.8603 404.1286 406.5163 Red. masses -- 6.3844 4.7394 3.0589 Frc consts -- 0.5776 0.4561 0.2978 IR Inten -- 0.6385 3.6205 0.1944 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 -0.08 -0.06 -0.05 -0.05 0.01 0.01 0.01 2 9 0.01 -0.00 -0.06 -0.01 0.01 -0.01 0.00 -0.00 0.01 3 9 0.05 0.01 0.21 -0.03 -0.07 -0.04 0.01 0.01 0.00 4 8 -0.23 -0.07 0.05 0.04 0.02 -0.01 -0.00 -0.01 -0.00 5 7 -0.00 -0.06 -0.09 -0.02 -0.04 0.01 0.01 0.01 -0.00 6 7 -0.00 -0.09 -0.07 0.05 -0.08 -0.01 -0.01 0.01 0.00 7 7 -0.01 -0.04 -0.07 0.01 -0.06 0.02 -0.00 0.01 -0.00 8 7 0.05 -0.04 0.04 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 9 7 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.12 -0.01 0.12 0.04 0.04 0.01 -0.01 -0.01 -0.01 11 6 -0.08 0.04 0.15 0.03 0.14 0.13 -0.01 -0.02 -0.03 12 6 -0.01 0.01 0.04 0.07 0.06 -0.04 -0.02 -0.01 0.01 13 6 -0.06 0.11 0.01 0.06 -0.17 -0.03 -0.01 0.03 0.00 14 6 0.06 0.14 0.13 -0.01 0.20 0.14 -0.00 -0.04 -0.03 15 6 -0.01 0.03 -0.00 0.03 0.05 0.02 -0.01 -0.00 -0.00 16 6 -0.03 0.05 -0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 0.05 0.12 -0.03 0.03 -0.19 -0.02 -0.01 0.03 0.00 18 6 -0.01 -0.03 -0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 19 6 0.04 0.01 -0.10 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 0.09 -0.04 -0.15 -0.05 0.16 0.05 0.01 -0.03 -0.01 21 6 0.03 -0.10 -0.05 -0.01 -0.02 0.01 0.00 0.01 -0.00 22 6 -0.03 0.10 -0.04 -0.06 0.07 0.03 0.01 -0.02 -0.01 23 6 0.11 -0.02 -0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 0.03 -0.02 0.05 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 0.03 0.00 0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 0.05 0.00 0.04 -0.03 -0.05 -0.04 0.04 -0.20 -0.03 27 6 0.00 0.01 0.06 -0.01 0.07 -0.03 -0.04 0.21 0.05 28 6 0.03 0.03 0.00 -0.04 0.06 0.01 -0.03 0.20 0.04 29 6 -0.02 -0.00 0.02 0.02 -0.04 -0.03 0.04 -0.20 -0.04 30 6 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 -0.02 -0.02 -0.04 0.02 -0.02 0.02 -0.00 -0.01 -0.01 32 1 -0.01 -0.00 0.18 0.03 0.21 0.16 -0.01 -0.03 -0.03 33 1 -0.00 -0.01 -0.04 0.06 0.14 -0.20 -0.02 -0.04 0.05 34 1 0.01 0.11 0.09 0.24 0.04 0.02 -0.07 -0.02 -0.01 35 1 0.11 0.28 0.26 -0.01 0.25 0.17 -0.00 -0.05 -0.04 36 1 0.13 0.09 0.00 -0.01 0.24 0.14 -0.00 -0.04 -0.02 37 1 0.14 0.16 0.09 -0.00 0.19 0.07 -0.00 -0.03 -0.02 38 1 -0.22 -0.07 0.02 -0.01 0.00 -0.05 0.01 -0.00 0.00 39 1 0.10 0.14 0.03 0.03 -0.29 -0.06 -0.01 0.05 0.01 40 1 -0.05 0.01 -0.19 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 0.14 -0.10 -0.17 -0.05 0.25 0.07 0.00 -0.04 -0.01 42 1 0.04 -0.16 -0.08 -0.03 -0.02 0.00 0.01 0.00 0.00 43 1 -0.04 0.18 -0.03 -0.11 0.14 0.07 0.01 0.02 -0.01 44 1 0.04 0.06 0.09 0.07 -0.03 0.00 -0.02 0.00 -0.00 45 1 0.08 0.01 0.05 -0.04 -0.12 -0.06 0.09 -0.45 -0.08 46 1 -0.02 0.02 0.10 -0.01 0.14 -0.04 -0.08 0.41 0.09 47 1 0.05 0.06 -0.03 -0.06 0.12 0.05 -0.07 0.41 0.07 48 1 -0.06 -0.00 0.02 0.06 -0.09 -0.03 0.08 -0.44 -0.08 31 32 33 A A A Frequencies -- 422.1241 446.3371 461.0992 Red. masses -- 2.5524 5.5045 5.2940 Frc consts -- 0.2680 0.6461 0.6632 IR Inten -- 1.6119 0.2318 0.8661 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.08 -0.01 -0.03 0.01 0.04 -0.01 2 9 -0.00 -0.00 -0.05 0.03 0.02 -0.03 -0.01 -0.00 0.00 3 9 -0.05 -0.03 0.07 -0.02 0.02 0.03 0.01 -0.00 -0.01 4 8 -0.06 0.06 0.09 -0.07 -0.07 -0.02 0.00 0.01 -0.03 5 7 -0.04 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 6 7 0.00 0.05 0.02 0.20 -0.02 0.12 -0.01 -0.13 -0.05 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.00 9 7 -0.00 -0.01 -0.01 -0.05 -0.03 -0.03 0.03 -0.12 -0.02 10 6 0.01 -0.03 0.08 0.01 -0.02 0.04 0.01 0.02 -0.01 11 6 0.03 -0.08 -0.03 0.13 0.02 0.01 -0.03 0.02 0.04 12 6 0.17 0.10 0.00 -0.05 -0.03 0.05 -0.02 -0.00 -0.01 13 6 0.01 -0.02 0.03 -0.00 0.01 0.02 0.00 0.01 -0.01 14 6 -0.00 -0.08 -0.05 -0.02 0.02 0.01 0.02 0.05 0.05 15 6 0.01 -0.04 -0.01 0.13 0.02 -0.01 -0.01 -0.07 0.00 16 6 -0.02 -0.01 -0.02 -0.01 0.00 -0.02 0.01 0.01 -0.00 17 6 0.03 -0.03 0.01 -0.01 0.12 0.03 0.00 -0.03 -0.01 18 6 0.00 0.02 0.02 0.11 0.00 0.17 -0.04 0.06 -0.03 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.01 -0.01 0.01 20 6 0.02 0.03 -0.04 0.03 -0.08 -0.03 -0.01 0.01 0.02 21 6 -0.04 0.01 -0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.07 0.01 0.01 -0.06 0.18 0.03 -0.14 -0.06 23 6 -0.02 0.03 -0.05 0.01 -0.07 -0.04 -0.00 0.01 0.02 24 6 -0.01 0.03 -0.01 -0.04 0.09 -0.14 -0.05 0.31 0.09 25 6 0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 26 6 -0.01 -0.01 -0.01 -0.10 0.00 -0.12 0.02 0.03 0.03 27 6 -0.00 0.00 -0.01 -0.02 0.03 -0.19 -0.00 0.03 0.05 28 6 -0.01 -0.01 -0.00 -0.07 -0.05 -0.01 0.05 -0.18 -0.03 29 6 0.01 -0.02 -0.01 0.06 -0.01 -0.10 0.02 -0.20 -0.02 30 6 -0.00 0.01 0.00 -0.01 0.02 0.03 -0.02 0.09 0.01 31 6 -0.00 0.03 0.01 0.02 0.04 0.15 -0.06 0.31 0.02 32 1 0.04 -0.11 -0.03 0.20 -0.01 0.06 -0.06 0.05 0.04 33 1 0.15 0.29 -0.44 -0.05 -0.08 0.21 -0.02 -0.02 0.06 34 1 0.57 0.23 0.20 -0.21 -0.03 -0.01 -0.07 -0.04 -0.04 35 1 0.00 -0.12 -0.07 -0.06 -0.04 -0.06 0.03 0.11 0.09 36 1 -0.02 -0.05 -0.04 -0.08 0.11 0.12 0.04 0.01 0.00 37 1 -0.04 -0.10 -0.05 -0.08 -0.02 -0.03 0.06 0.07 0.04 38 1 -0.18 0.03 0.10 -0.04 -0.07 -0.04 0.02 0.01 -0.02 39 1 0.05 -0.05 0.02 -0.04 0.24 0.06 -0.00 -0.06 -0.03 40 1 -0.04 0.00 -0.09 -0.04 0.13 -0.01 0.03 -0.04 0.02 41 1 0.08 0.05 -0.06 0.06 -0.08 -0.04 -0.02 0.01 0.02 42 1 -0.08 0.04 -0.01 0.03 -0.02 -0.01 0.00 -0.02 -0.00 43 1 0.02 -0.11 0.01 -0.14 -0.08 0.30 0.05 -0.11 -0.08 44 1 0.06 0.01 -0.01 -0.03 0.01 0.01 0.01 -0.00 0.01 45 1 -0.01 -0.03 -0.02 -0.22 -0.07 -0.15 0.08 -0.18 -0.01 46 1 0.00 -0.00 -0.02 0.03 0.01 -0.26 0.03 -0.17 0.02 47 1 -0.01 -0.02 0.00 -0.10 -0.13 0.04 0.11 -0.45 -0.10 48 1 0.02 -0.05 -0.01 0.19 -0.05 -0.10 0.05 -0.48 -0.07 34 35 36 A A A Frequencies -- 478.4362 517.5033 528.3873 Red. masses -- 3.1537 6.5793 4.9951 Frc consts -- 0.4253 1.0381 0.8217 IR Inten -- 5.7640 3.7918 17.0986 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.23 -0.01 -0.03 0.11 3 9 0.00 -0.02 0.00 -0.18 -0.04 0.02 0.17 0.03 0.01 4 8 -0.01 -0.03 -0.00 0.08 0.01 -0.03 0.10 0.03 0.14 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 0.00 0.03 -0.01 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.03 8 7 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.02 0.00 10 6 -0.01 0.03 0.02 0.01 0.02 -0.04 -0.18 -0.04 -0.07 11 6 -0.00 0.00 -0.04 0.00 0.04 -0.03 -0.08 0.03 -0.04 12 6 -0.02 -0.00 0.04 -0.04 -0.02 -0.02 -0.01 -0.02 -0.15 13 6 -0.05 0.19 0.04 -0.05 -0.05 0.12 -0.17 -0.01 -0.09 14 6 0.01 -0.04 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.13 -0.01 16 6 -0.05 0.22 0.04 0.01 -0.05 0.19 -0.05 -0.02 0.09 17 6 0.04 -0.18 -0.03 -0.06 -0.04 0.12 -0.10 0.01 -0.14 18 6 0.03 -0.00 0.03 -0.01 -0.01 -0.01 0.05 -0.04 0.05 19 6 0.02 -0.15 -0.03 0.02 0.05 -0.20 -0.02 -0.02 0.07 20 6 -0.01 0.09 0.01 -0.02 0.05 -0.24 -0.07 0.01 -0.12 21 6 -0.00 -0.02 -0.02 0.00 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 0.00 0.03 -0.00 0.01 -0.01 0.02 0.04 0.06 23 6 -0.02 0.11 0.02 -0.06 0.04 -0.26 0.12 0.02 0.03 24 6 0.00 0.00 -0.02 -0.00 0.01 0.01 0.02 0.03 -0.02 25 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.02 -0.00 0.00 0.01 0.01 0.03 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.01 29 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.04 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.02 0.03 0.06 32 1 0.01 -0.02 -0.04 -0.01 0.06 -0.03 -0.03 -0.02 -0.02 33 1 -0.02 -0.03 0.15 -0.04 -0.05 0.11 0.02 -0.01 -0.60 34 1 -0.13 -0.02 0.00 -0.13 -0.08 -0.08 0.37 0.07 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.03 0.02 -0.03 0.00 36 1 0.01 -0.07 -0.02 -0.01 -0.02 0.02 0.02 -0.05 -0.07 37 1 0.01 -0.02 0.03 -0.01 0.01 0.04 -0.01 0.00 0.04 38 1 -0.15 -0.08 -0.16 0.24 0.05 0.05 0.08 0.03 0.10 39 1 0.12 -0.56 -0.10 0.07 -0.02 0.25 -0.02 0.01 -0.07 40 1 0.09 -0.56 -0.12 -0.21 0.06 -0.40 -0.14 -0.03 -0.05 41 1 0.01 -0.01 -0.01 0.26 0.13 -0.32 -0.26 -0.04 -0.06 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.01 0.04 -0.02 -0.04 0.12 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.03 0.00 -0.02 0.00 -0.00 0.01 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.02 -0.03 47 1 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.03 -0.04 -0.03 48 1 0.03 0.01 -0.01 -0.01 -0.02 0.00 0.06 -0.02 -0.04 37 38 39 A A A Frequencies -- 540.5745 564.5336 570.3705 Red. masses -- 8.9083 3.9303 5.9934 Frc consts -- 1.5338 0.7380 1.1488 IR Inten -- 8.4975 8.5453 5.1721 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.15 0.00 -0.03 0.05 0.00 0.00 0.01 2 9 0.00 -0.00 0.01 -0.00 0.01 -0.04 0.00 0.00 -0.01 3 9 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 4 8 0.01 0.01 0.01 0.02 -0.03 0.02 -0.01 0.01 -0.02 5 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.00 -0.03 -0.03 0.01 -0.02 7 7 0.00 0.00 0.00 0.00 -0.00 -0.01 -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 0.28 0.08 -0.15 0.04 -0.10 -0.03 -0.08 -0.00 -0.12 10 6 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 -0.00 11 6 0.01 -0.00 -0.00 0.03 0.05 -0.07 -0.03 -0.02 0.02 12 6 -0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 -0.00 -0.01 13 6 -0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.01 14 6 -0.00 -0.01 -0.01 -0.00 -0.03 -0.04 0.00 0.00 0.01 15 6 0.01 0.01 -0.01 -0.02 0.14 -0.01 -0.01 -0.04 -0.01 16 6 -0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.01 -0.00 -0.01 17 6 -0.01 0.00 -0.01 0.03 0.01 0.03 0.02 -0.01 0.01 18 6 -0.09 -0.04 0.12 0.01 -0.09 -0.03 -0.01 0.01 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 20 6 -0.01 -0.00 -0.01 0.03 -0.00 0.02 0.01 0.00 0.01 21 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 22 6 0.07 -0.00 0.14 -0.03 0.08 -0.02 -0.01 0.00 -0.03 23 6 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 24 6 -0.25 -0.07 0.10 0.01 -0.13 -0.02 0.07 -0.02 0.10 25 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 26 6 -0.25 -0.05 -0.01 -0.03 0.08 0.02 0.05 -0.01 0.10 27 6 -0.17 -0.06 0.15 -0.03 0.09 0.03 0.07 0.01 0.08 28 6 -0.25 -0.04 -0.04 -0.01 -0.06 -0.01 -0.11 0.01 -0.18 29 6 -0.13 -0.05 0.15 0.00 -0.06 -0.00 -0.05 0.03 -0.22 30 6 0.08 0.03 -0.05 0.04 -0.21 -0.04 -0.07 -0.01 -0.15 31 6 0.29 0.06 -0.05 -0.04 0.29 0.05 0.20 -0.02 0.46 32 1 0.02 -0.01 0.00 0.06 0.02 -0.06 -0.04 -0.01 0.01 33 1 -0.00 -0.00 -0.04 -0.00 0.01 0.05 -0.00 0.00 0.02 34 1 0.02 -0.00 -0.00 -0.02 0.02 0.03 -0.01 -0.01 -0.02 35 1 -0.01 -0.01 -0.02 -0.02 -0.14 -0.12 0.02 0.04 0.05 36 1 -0.01 0.01 0.01 -0.04 -0.03 0.02 0.02 -0.01 -0.03 37 1 -0.01 -0.01 -0.02 -0.05 -0.02 0.04 0.02 0.01 -0.01 38 1 -0.01 0.00 0.00 -0.31 -0.13 -0.26 0.33 0.10 0.23 39 1 -0.00 -0.01 -0.01 0.02 0.01 0.02 0.03 0.00 0.02 40 1 -0.01 -0.02 -0.01 -0.03 0.05 0.01 -0.00 -0.02 -0.00 41 1 -0.02 -0.01 -0.01 0.06 0.01 0.02 0.02 0.00 0.01 42 1 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 43 1 0.05 0.00 0.15 -0.00 0.12 -0.04 0.02 -0.04 -0.06 44 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 45 1 -0.16 -0.04 -0.00 -0.08 0.41 0.09 0.23 0.07 0.13 46 1 -0.12 -0.04 0.08 -0.08 0.40 0.09 -0.04 -0.01 0.24 47 1 -0.37 -0.09 0.14 -0.07 0.24 0.05 -0.01 0.10 -0.33 48 1 -0.35 -0.09 0.13 -0.07 0.22 0.05 -0.23 0.03 -0.23 40 41 42 A A A Frequencies -- 573.6087 578.1172 610.4395 Red. masses -- 1.4471 3.8127 4.6481 Frc consts -- 0.2805 0.7508 1.0205 IR Inten -- 77.3168 1.1300 5.3956 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.03 0.01 -0.04 0.07 -0.06 -0.04 0.12 2 9 0.01 0.00 -0.02 0.02 0.04 -0.12 -0.02 -0.06 0.04 3 9 -0.00 -0.01 0.01 0.01 -0.02 0.06 -0.01 0.04 -0.03 4 8 -0.02 0.02 -0.03 0.03 -0.04 -0.00 -0.07 0.00 0.03 5 7 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.02 -0.02 6 7 -0.00 0.02 0.03 0.03 -0.06 -0.05 0.06 0.02 -0.15 7 7 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 8 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 9 7 0.00 -0.03 0.01 0.02 0.04 -0.00 0.05 0.01 -0.02 10 6 -0.00 -0.00 -0.01 -0.03 0.03 0.00 0.01 -0.09 0.02 11 6 -0.02 -0.03 0.03 0.03 0.09 -0.11 0.18 -0.04 0.06 12 6 -0.00 -0.01 -0.04 -0.01 0.02 -0.00 0.01 -0.04 -0.03 13 6 -0.01 0.01 0.01 -0.05 -0.02 0.06 0.03 -0.03 -0.05 14 6 -0.00 0.00 0.01 -0.00 -0.04 -0.05 0.01 0.02 0.03 15 6 -0.00 -0.05 0.01 -0.02 0.21 -0.04 0.12 0.10 -0.05 16 6 -0.03 0.02 -0.00 -0.12 -0.07 -0.04 0.03 0.25 0.05 17 6 0.03 -0.02 0.01 0.10 -0.01 0.07 -0.05 -0.01 -0.06 18 6 0.01 0.01 0.02 0.01 -0.07 -0.03 -0.00 -0.03 -0.07 19 6 -0.03 -0.02 0.01 -0.14 -0.02 0.02 0.08 0.00 -0.01 20 6 0.02 0.01 0.02 0.10 0.01 0.06 -0.07 0.02 -0.02 21 6 0.01 0.01 0.01 0.01 -0.01 0.00 0.02 0.03 0.02 22 6 0.01 0.00 0.02 -0.02 0.02 -0.03 -0.06 0.01 -0.09 23 6 -0.00 0.02 0.01 0.01 0.03 0.00 0.02 -0.15 -0.01 24 6 0.01 -0.04 -0.03 -0.03 0.09 0.03 -0.03 0.00 0.02 25 6 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.02 0.00 -0.02 26 6 0.00 0.01 -0.02 -0.02 -0.00 0.01 -0.06 -0.01 0.04 27 6 -0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.03 28 6 0.02 -0.00 0.02 -0.02 -0.01 -0.00 -0.07 -0.02 0.00 29 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.02 30 6 0.02 -0.06 0.01 -0.02 0.11 0.02 0.00 0.01 -0.01 31 6 -0.04 0.07 -0.03 0.03 -0.09 -0.03 0.03 0.01 -0.05 32 1 -0.03 -0.02 0.02 0.07 0.04 -0.10 0.27 -0.07 0.12 33 1 -0.00 -0.00 -0.02 -0.02 0.01 0.03 0.01 -0.00 -0.15 34 1 0.01 -0.03 -0.04 -0.03 0.00 -0.01 0.11 0.02 0.03 35 1 0.01 0.06 0.05 -0.00 -0.22 -0.16 -0.06 0.00 -0.04 36 1 0.02 0.01 -0.02 -0.03 -0.07 0.02 -0.08 0.22 0.16 37 1 0.02 -0.00 -0.03 -0.06 -0.01 0.12 -0.10 -0.07 -0.13 38 1 0.74 0.23 0.53 0.48 0.07 0.19 0.31 0.11 0.40 39 1 0.06 0.00 0.05 0.15 0.02 0.13 -0.08 0.05 -0.07 40 1 -0.03 -0.07 -0.01 -0.20 0.00 -0.03 0.15 -0.07 0.03 41 1 0.03 0.01 0.01 0.16 0.02 0.04 -0.17 0.22 0.04 42 1 0.01 0.01 0.01 0.01 -0.02 0.00 0.04 0.07 0.05 43 1 -0.00 -0.07 0.04 -0.01 0.26 -0.04 0.03 0.12 -0.16 44 1 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 -0.01 -0.03 45 1 -0.04 0.12 0.00 0.03 -0.23 -0.03 -0.04 -0.04 0.03 46 1 -0.02 0.12 -0.01 0.03 -0.21 -0.03 -0.00 -0.03 0.02 47 1 -0.01 0.10 0.05 0.01 -0.23 -0.03 -0.08 -0.06 0.02 48 1 0.02 0.09 0.04 0.01 -0.20 -0.03 -0.06 -0.05 0.01 43 44 45 A A A Frequencies -- 612.3049 625.7425 638.9957 Red. masses -- 3.9413 5.4293 3.5965 Frc consts -- 0.8706 1.2525 0.8652 IR Inten -- 15.6519 9.1748 8.7201 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.05 -0.01 -0.11 -0.01 -0.01 -0.01 2 9 -0.04 0.01 0.09 -0.02 -0.04 0.00 -0.01 0.03 -0.00 3 9 -0.01 -0.02 -0.06 -0.12 0.01 -0.03 -0.04 -0.04 -0.01 4 8 -0.11 -0.08 0.01 -0.05 0.01 0.02 0.01 0.05 0.02 5 7 0.01 0.02 -0.00 -0.01 -0.02 -0.02 -0.06 -0.07 -0.05 6 7 0.01 -0.01 -0.01 -0.07 -0.04 0.12 -0.00 0.00 -0.01 7 7 -0.03 -0.03 -0.05 0.01 0.03 0.02 0.05 0.08 0.07 8 7 0.03 0.00 0.03 -0.01 -0.00 -0.01 -0.04 -0.02 -0.04 9 7 0.00 0.00 -0.00 -0.04 -0.01 0.01 0.00 0.00 -0.00 10 6 -0.01 0.05 0.08 -0.00 -0.05 0.00 0.00 -0.09 -0.04 11 6 -0.01 0.00 -0.04 -0.11 -0.06 -0.00 0.03 -0.07 0.06 12 6 0.03 0.09 0.14 -0.00 -0.03 -0.02 -0.03 -0.10 -0.12 13 6 0.04 0.08 -0.05 0.12 -0.03 0.00 0.03 0.03 0.02 14 6 0.00 -0.05 -0.05 -0.03 -0.04 -0.06 -0.00 0.01 0.02 15 6 -0.02 0.10 -0.02 -0.17 0.23 0.12 0.01 0.07 0.03 16 6 0.17 -0.16 -0.04 0.10 0.15 -0.01 0.03 -0.03 -0.02 17 6 -0.07 -0.00 -0.08 0.07 -0.05 0.04 0.02 0.11 0.06 18 6 0.02 -0.06 -0.00 0.03 -0.16 0.02 0.01 -0.04 -0.02 19 6 0.14 0.02 -0.02 0.11 0.06 -0.04 0.04 -0.08 -0.03 20 6 -0.09 -0.04 -0.04 0.03 0.05 0.10 0.06 -0.12 0.02 21 6 -0.01 -0.05 -0.03 0.02 0.03 0.01 0.05 0.08 0.06 22 6 -0.00 0.02 0.01 0.03 0.04 0.06 -0.01 0.01 -0.01 23 6 -0.05 0.17 0.05 -0.03 -0.20 -0.04 -0.07 0.25 0.05 24 6 -0.01 0.02 0.00 0.01 0.04 -0.01 -0.00 0.01 0.00 25 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 26 6 -0.01 0.01 -0.00 0.05 0.06 -0.02 -0.01 0.01 0.01 27 6 -0.01 0.01 -0.00 0.00 0.03 -0.02 0.00 0.01 0.00 28 6 -0.00 -0.01 0.00 0.07 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.00 -0.01 0.00 0.02 -0.02 -0.02 0.00 -0.01 -0.00 30 6 -0.00 0.02 0.01 -0.01 0.05 0.01 -0.00 0.01 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.02 0.04 0.00 -0.00 -0.01 32 1 0.04 -0.06 -0.04 -0.15 -0.06 -0.04 0.05 -0.05 0.09 33 1 0.03 0.10 0.19 -0.00 -0.01 -0.09 -0.03 -0.07 -0.23 34 1 -0.02 0.14 0.15 0.06 0.00 0.02 0.07 -0.10 -0.09 35 1 0.02 -0.12 -0.08 -0.01 0.03 0.00 -0.04 0.12 0.05 36 1 0.00 -0.08 -0.04 -0.00 -0.05 -0.11 -0.03 0.14 0.04 37 1 -0.01 -0.03 0.03 -0.01 -0.04 -0.09 -0.03 -0.05 -0.16 38 1 0.51 0.08 0.32 -0.02 0.02 0.12 -0.23 -0.00 0.01 39 1 -0.11 -0.03 -0.13 -0.00 0.04 0.01 0.04 -0.04 0.02 40 1 0.24 0.00 0.07 0.24 0.15 0.11 0.13 -0.33 -0.04 41 1 -0.12 -0.30 -0.07 0.07 0.36 0.12 0.20 -0.53 -0.08 42 1 -0.03 -0.12 -0.08 0.04 0.06 0.04 0.12 0.19 0.15 43 1 -0.02 0.15 0.02 -0.13 0.40 0.17 -0.03 0.14 0.00 44 1 0.00 0.03 0.03 -0.02 -0.01 -0.02 -0.04 -0.04 -0.05 45 1 -0.00 -0.04 -0.01 0.07 -0.09 -0.05 0.00 -0.03 0.00 46 1 0.00 -0.04 -0.01 0.02 -0.08 -0.04 0.01 -0.02 0.00 47 1 0.01 -0.07 -0.00 0.11 -0.15 -0.06 0.00 -0.05 -0.01 48 1 0.01 -0.06 -0.01 0.08 -0.14 -0.04 0.00 -0.04 -0.01 46 47 48 A A A Frequencies -- 662.2244 668.2028 688.0001 Red. masses -- 7.4618 4.5236 4.0877 Frc consts -- 1.9280 1.1900 1.1400 IR Inten -- 0.4649 8.2151 3.8202 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.02 2 9 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 3 9 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.08 -0.01 -0.02 4 8 0.00 0.00 -0.00 0.02 0.05 -0.01 -0.02 -0.03 0.07 5 7 0.02 0.02 0.02 0.20 0.16 0.19 0.01 0.02 0.02 6 7 0.01 -0.01 0.07 -0.01 0.03 -0.01 0.06 -0.18 -0.04 7 7 -0.01 -0.01 -0.01 -0.13 -0.08 -0.08 0.04 0.03 0.03 8 7 0.01 0.01 0.01 0.05 0.14 0.08 0.07 0.06 0.07 9 7 0.01 -0.01 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.07 -0.05 -0.09 -0.01 -0.01 11 6 -0.01 -0.01 -0.00 0.04 -0.08 0.06 -0.06 0.06 -0.05 12 6 0.00 -0.00 0.00 0.05 -0.11 -0.05 -0.06 -0.02 -0.08 13 6 0.00 0.00 0.00 0.01 -0.04 -0.00 0.05 0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.01 15 6 -0.02 0.02 0.04 0.01 0.04 0.04 -0.03 0.10 -0.05 16 6 0.00 -0.01 -0.00 -0.02 0.04 0.01 0.07 0.03 -0.02 17 6 0.00 -0.00 0.00 0.01 0.05 0.02 0.06 0.01 0.03 18 6 0.00 -0.01 0.02 0.01 -0.07 -0.02 -0.05 0.27 0.05 19 6 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.08 0.02 -0.02 20 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.06 -0.01 0.07 21 6 -0.01 -0.01 -0.01 -0.16 -0.11 -0.15 -0.04 -0.05 -0.04 22 6 0.02 -0.01 0.05 -0.01 0.01 -0.01 0.01 -0.05 0.01 23 6 0.00 -0.01 -0.00 -0.02 0.06 0.01 -0.04 -0.00 0.00 24 6 0.04 -0.01 0.07 -0.00 0.00 -0.00 -0.01 0.03 0.01 25 6 -0.00 0.00 0.00 -0.03 0.03 -0.01 -0.05 -0.07 -0.05 26 6 -0.17 -0.08 0.29 0.00 0.03 -0.01 0.01 -0.10 -0.02 27 6 0.36 0.06 0.05 -0.02 0.01 0.00 0.01 -0.07 -0.01 28 6 -0.31 -0.06 -0.01 0.02 -0.01 -0.00 -0.01 0.06 0.01 29 6 0.21 0.09 -0.25 -0.01 -0.02 0.01 -0.01 0.05 0.01 30 6 -0.03 0.00 -0.07 -0.00 0.02 0.01 0.02 -0.08 -0.01 31 6 -0.14 0.02 -0.26 0.01 -0.00 0.01 -0.00 0.01 -0.00 32 1 -0.03 -0.01 -0.02 0.04 -0.05 0.08 -0.01 0.02 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.28 -0.07 -0.04 -0.06 -0.25 34 1 -0.00 -0.01 -0.00 0.06 -0.14 -0.06 0.08 0.02 -0.02 35 1 -0.01 -0.01 -0.01 -0.03 0.11 0.05 0.03 -0.07 -0.02 36 1 -0.01 -0.01 -0.01 -0.03 0.13 0.04 0.02 -0.08 -0.05 37 1 -0.00 -0.01 -0.02 -0.02 -0.06 -0.16 0.01 0.05 0.12 38 1 -0.00 0.00 -0.00 -0.07 0.04 0.08 0.01 -0.02 0.04 39 1 0.01 -0.00 0.00 0.02 0.03 0.03 0.05 0.01 0.01 40 1 -0.00 0.01 0.00 0.01 -0.16 -0.04 0.18 -0.00 0.07 41 1 0.01 0.01 0.00 0.07 -0.12 -0.02 0.12 0.00 0.04 42 1 -0.04 -0.03 -0.04 -0.43 -0.29 -0.36 -0.11 -0.13 -0.11 43 1 -0.07 0.04 0.12 -0.04 0.20 0.01 0.11 -0.52 -0.05 44 1 -0.00 0.00 -0.00 -0.05 -0.02 -0.06 -0.16 -0.18 -0.15 45 1 -0.09 -0.08 0.29 0.01 -0.03 -0.02 -0.02 0.09 0.02 46 1 0.33 0.04 0.09 -0.02 -0.02 -0.00 -0.01 0.04 0.00 47 1 -0.27 -0.04 -0.07 0.03 -0.07 -0.01 -0.06 0.27 0.06 48 1 0.15 0.07 -0.26 -0.00 -0.06 0.00 -0.05 0.25 0.05 49 50 51 A A A Frequencies -- 693.4462 709.1245 714.4925 Red. masses -- 3.9648 3.0018 2.5693 Frc consts -- 1.1233 0.8894 0.7728 IR Inten -- 23.5390 17.2096 3.6133 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 0.00 0.04 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.01 0.01 3 9 -0.03 -0.01 -0.01 0.06 0.01 0.01 -0.04 -0.00 -0.01 4 8 -0.01 0.00 0.01 0.01 0.02 -0.05 0.00 0.01 0.01 5 7 0.07 0.05 0.06 -0.01 -0.02 -0.02 0.01 -0.00 0.01 6 7 0.02 -0.07 -0.01 -0.04 -0.09 0.02 0.05 0.06 -0.04 7 7 -0.15 -0.13 -0.12 0.01 0.02 0.01 -0.01 0.00 0.00 8 7 -0.15 -0.14 -0.14 0.00 0.01 0.01 -0.01 0.00 -0.01 9 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 10 6 -0.03 -0.02 -0.02 0.08 -0.01 0.01 -0.05 0.00 -0.02 11 6 -0.01 0.00 -0.00 0.08 -0.05 0.03 -0.06 -0.04 0.03 12 6 0.02 -0.05 -0.02 0.06 0.02 0.08 -0.01 -0.06 -0.07 13 6 0.02 -0.02 -0.01 -0.02 -0.04 0.00 -0.03 0.18 0.03 14 6 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.01 0.02 15 6 -0.01 0.06 -0.01 -0.04 0.11 0.11 0.04 -0.04 -0.08 16 6 0.02 0.02 -0.00 -0.05 0.02 0.01 0.04 -0.13 -0.03 17 6 0.02 0.01 0.01 -0.07 -0.00 -0.00 0.05 -0.05 -0.01 18 6 -0.02 0.10 0.02 -0.05 0.12 -0.01 0.03 -0.00 0.01 19 6 0.02 -0.01 -0.01 -0.05 -0.02 0.01 0.01 0.05 0.01 20 6 0.02 -0.02 0.02 -0.05 -0.01 -0.05 0.02 0.08 0.05 21 6 0.05 0.08 0.05 0.00 0.00 -0.01 -0.00 0.01 0.00 22 6 0.00 -0.02 0.00 0.03 -0.14 -0.04 0.02 -0.10 -0.00 23 6 -0.02 0.02 0.01 0.02 0.02 0.00 0.00 -0.08 -0.01 24 6 -0.00 0.02 0.00 -0.01 0.07 0.02 -0.00 0.03 0.00 25 6 0.14 0.18 0.14 -0.02 -0.00 -0.01 -0.00 0.01 -0.00 26 6 0.01 -0.04 -0.01 0.03 -0.06 -0.01 -0.01 -0.02 0.00 27 6 0.01 -0.03 -0.01 0.02 -0.08 -0.01 -0.01 -0.03 -0.01 28 6 -0.00 0.02 0.00 0.01 0.07 0.01 -0.02 0.02 0.01 29 6 -0.00 0.02 0.00 -0.01 0.06 0.01 -0.01 0.03 0.01 30 6 0.01 -0.03 -0.01 0.02 -0.11 -0.02 0.01 -0.06 -0.01 31 6 -0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.02 -0.01 32 1 0.00 -0.00 0.00 0.03 -0.04 -0.01 0.00 -0.01 0.10 33 1 0.05 -0.13 -0.08 0.03 0.08 0.23 0.00 -0.09 -0.11 34 1 0.05 -0.05 -0.01 -0.06 0.01 0.04 0.02 -0.08 -0.07 35 1 -0.00 0.00 0.00 -0.07 -0.01 -0.07 0.05 0.13 0.14 36 1 -0.00 0.00 -0.00 -0.07 0.12 0.11 0.06 -0.03 -0.11 37 1 -0.01 0.00 0.00 -0.06 -0.08 -0.14 0.07 0.02 -0.02 38 1 0.08 0.03 0.09 0.00 0.02 0.01 -0.05 0.00 -0.01 39 1 0.02 0.05 0.02 -0.07 0.02 0.00 0.09 -0.20 -0.04 40 1 0.06 -0.04 0.01 -0.11 -0.06 -0.06 0.00 0.25 0.08 41 1 0.05 -0.00 0.01 -0.10 -0.01 -0.04 0.06 -0.00 0.02 42 1 0.13 0.21 0.15 0.00 0.00 -0.01 -0.01 0.02 0.00 43 1 0.03 -0.16 -0.02 -0.15 0.71 0.07 -0.15 0.76 0.09 44 1 0.42 0.47 0.40 -0.04 -0.02 -0.03 0.01 0.01 0.00 45 1 -0.00 0.03 0.00 0.04 -0.07 -0.01 -0.02 -0.10 -0.01 46 1 -0.00 0.01 0.00 0.01 -0.05 0.00 -0.01 -0.04 -0.01 47 1 -0.02 0.11 0.02 -0.01 0.21 0.02 -0.03 0.05 0.03 48 1 -0.02 0.10 0.02 -0.05 0.24 0.05 -0.03 0.09 0.02 52 53 54 A A A Frequencies -- 721.2175 753.3758 760.6435 Red. masses -- 2.9082 7.3184 3.5569 Frc consts -- 0.8913 2.4473 1.2125 IR Inten -- 28.7547 1.3581 15.0507 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 2 9 -0.00 -0.01 0.00 -0.04 0.03 -0.21 0.00 -0.00 0.01 3 9 -0.03 -0.01 -0.01 0.19 0.03 0.00 -0.01 -0.00 0.00 4 8 -0.01 -0.03 0.04 0.00 -0.01 0.04 -0.00 -0.00 0.00 5 7 -0.01 0.04 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.00 6 7 -0.00 0.08 0.01 0.02 0.02 -0.02 -0.01 0.06 0.01 7 7 0.02 -0.04 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 8 7 0.03 -0.03 0.01 -0.01 0.02 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.05 0.04 0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.00 11 6 -0.05 0.09 -0.06 -0.08 0.03 -0.03 -0.01 0.01 -0.01 12 6 -0.08 0.09 -0.03 0.01 -0.08 -0.04 0.03 -0.03 0.02 13 6 0.05 -0.18 -0.04 0.03 -0.02 0.18 -0.00 -0.00 -0.01 14 6 -0.01 0.02 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 15 6 0.01 -0.13 -0.07 -0.01 -0.02 -0.08 0.00 -0.02 -0.01 16 6 -0.00 0.14 0.02 0.07 0.02 -0.03 -0.00 0.00 0.00 17 6 0.02 0.06 0.01 -0.33 -0.15 0.39 0.01 0.01 -0.02 18 6 0.01 -0.04 0.01 0.01 -0.02 0.02 0.04 -0.19 -0.02 19 6 0.03 -0.04 -0.01 0.18 0.06 -0.14 -0.01 -0.00 0.01 20 6 0.04 -0.08 0.01 -0.17 -0.03 -0.02 0.00 -0.00 -0.00 21 6 0.00 -0.03 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.02 -0.08 0.01 -0.00 -0.00 0.02 -0.03 0.12 0.02 23 6 -0.03 0.07 0.02 0.03 0.02 -0.03 -0.00 0.00 0.00 24 6 -0.00 0.02 0.00 -0.01 0.01 0.00 -0.05 0.24 0.05 25 6 0.03 -0.02 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.08 -0.02 27 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.02 -0.08 -0.02 28 6 -0.01 0.02 0.00 -0.01 0.01 -0.00 -0.03 0.13 0.02 29 6 -0.00 0.02 0.00 0.00 0.01 0.00 -0.02 0.13 0.02 30 6 0.01 -0.04 -0.01 0.00 -0.02 -0.00 0.04 -0.22 -0.04 31 6 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.06 0.01 32 1 -0.06 0.07 -0.07 -0.05 0.05 0.00 -0.01 0.01 -0.01 33 1 -0.07 0.07 -0.13 0.02 -0.11 -0.07 0.03 -0.02 0.02 34 1 0.00 0.14 0.02 0.04 -0.10 -0.05 0.02 -0.03 0.01 35 1 0.06 -0.08 -0.00 0.05 0.03 0.08 0.00 0.00 0.00 36 1 0.05 -0.16 -0.08 0.06 -0.10 -0.10 0.00 -0.01 -0.00 37 1 0.05 0.10 0.22 0.06 0.08 0.12 0.00 0.01 0.02 38 1 0.05 -0.03 -0.04 0.09 0.01 0.07 -0.01 -0.00 0.00 39 1 -0.02 0.25 0.04 -0.33 -0.10 0.41 0.01 0.01 -0.02 40 1 0.11 -0.24 -0.02 0.24 0.05 -0.10 -0.01 -0.00 0.00 41 1 0.04 0.05 0.03 0.06 0.07 -0.07 -0.01 0.00 0.00 42 1 0.04 -0.06 0.02 -0.02 0.04 -0.00 -0.01 0.02 -0.00 43 1 -0.14 0.69 0.10 -0.01 0.01 0.03 0.11 -0.51 -0.06 44 1 0.03 -0.01 0.03 -0.01 0.01 -0.01 -0.01 0.00 -0.01 45 1 0.01 -0.10 -0.02 0.00 -0.03 -0.01 0.09 -0.47 -0.10 46 1 0.01 -0.04 -0.01 0.02 -0.02 -0.02 0.09 -0.46 -0.09 47 1 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.02 0.07 0.01 48 1 -0.00 0.05 0.01 0.01 0.01 0.00 -0.01 0.08 0.01 55 56 57 A A A Frequencies -- 770.1697 774.1721 783.1110 Red. masses -- 4.4643 3.1082 6.5660 Frc consts -- 1.5602 1.0976 2.3725 IR Inten -- 0.7214 16.1050 6.0922 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.04 0.00 0.01 -0.04 -0.06 -0.01 -0.00 2 9 0.01 -0.01 0.03 -0.01 -0.00 0.01 0.00 -0.00 0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.00 -0.01 -0.03 -0.04 -0.07 0.09 -0.00 -0.01 0.00 5 7 0.01 -0.12 -0.03 0.02 -0.05 0.00 0.00 -0.03 -0.01 6 7 0.05 0.00 -0.06 -0.07 0.00 0.07 0.02 -0.02 0.11 7 7 -0.02 0.09 0.01 -0.02 0.04 -0.00 -0.01 0.02 0.00 8 7 -0.06 0.08 -0.01 -0.04 0.04 -0.01 -0.01 0.02 -0.00 9 7 -0.02 -0.00 0.01 -0.01 -0.00 0.01 0.18 0.05 -0.08 10 6 0.06 -0.03 0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 11 6 -0.18 0.04 -0.04 0.13 0.18 -0.12 -0.07 0.03 -0.03 12 6 0.23 -0.19 0.18 0.06 -0.16 -0.01 0.05 -0.05 0.04 13 6 0.01 -0.09 -0.04 -0.01 0.05 0.00 0.00 -0.03 -0.01 14 6 -0.04 0.04 0.03 0.03 0.08 0.03 -0.02 0.01 -0.01 15 6 -0.03 0.04 -0.17 -0.01 -0.12 0.10 -0.03 -0.01 0.06 16 6 -0.03 0.04 0.01 0.02 -0.02 -0.01 -0.00 0.01 0.00 17 6 0.03 0.02 -0.06 0.01 0.01 -0.02 0.00 -0.00 -0.00 18 6 -0.00 0.02 0.06 -0.04 0.00 -0.03 0.15 0.05 -0.07 19 6 -0.04 -0.02 0.02 0.02 0.01 0.00 0.00 -0.00 -0.00 20 6 0.01 -0.04 -0.03 -0.00 0.02 0.01 0.00 -0.02 -0.00 21 6 0.01 0.06 -0.06 0.00 0.03 -0.03 0.00 0.01 -0.01 22 6 -0.01 -0.03 0.07 0.01 -0.02 -0.04 0.06 0.03 -0.10 23 6 -0.01 0.04 0.01 -0.00 -0.02 0.00 -0.00 0.01 0.00 24 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.18 0.05 -0.08 25 6 -0.08 0.06 -0.02 -0.04 0.03 -0.01 -0.02 0.01 -0.00 26 6 -0.01 0.01 -0.04 0.01 0.01 -0.01 0.01 -0.05 0.30 27 6 0.02 0.01 0.01 0.01 0.00 0.02 -0.22 -0.01 -0.18 28 6 -0.01 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.04 0.23 29 6 0.03 -0.01 0.01 0.01 -0.00 0.01 -0.17 -0.00 -0.16 30 6 0.01 0.03 0.00 0.00 0.01 -0.00 -0.10 -0.03 0.04 31 6 -0.02 -0.01 0.00 -0.01 -0.00 0.01 0.13 0.04 -0.06 32 1 -0.14 0.16 0.07 0.05 0.03 -0.28 -0.12 0.04 -0.05 33 1 0.22 -0.16 0.26 0.08 -0.20 -0.15 0.05 -0.05 0.04 34 1 0.14 -0.24 0.13 0.15 -0.17 0.01 0.04 -0.05 0.04 35 1 0.10 0.17 0.24 -0.05 -0.36 -0.30 0.03 0.00 0.03 36 1 0.12 -0.16 -0.25 -0.11 0.04 0.35 0.03 -0.09 -0.09 37 1 0.13 0.14 0.15 -0.15 0.11 0.37 0.03 0.05 0.08 38 1 -0.02 -0.01 0.00 0.10 -0.04 0.09 0.01 -0.01 -0.00 39 1 -0.03 0.22 -0.03 0.03 -0.10 -0.04 -0.02 0.09 0.02 40 1 -0.05 -0.10 -0.02 0.04 0.05 0.04 0.01 -0.03 -0.01 41 1 -0.08 0.17 0.03 0.01 -0.11 -0.02 -0.02 0.09 0.02 42 1 -0.04 0.14 -0.04 -0.04 0.07 -0.03 -0.01 0.03 -0.01 43 1 -0.02 0.04 0.08 -0.04 0.17 -0.01 -0.01 -0.04 -0.04 44 1 -0.09 0.02 -0.07 -0.03 0.03 -0.02 -0.02 0.00 -0.01 45 1 0.00 0.07 -0.02 0.04 0.00 -0.01 -0.29 -0.12 0.27 46 1 0.04 0.08 -0.03 0.02 0.01 0.01 -0.43 -0.10 0.12 47 1 -0.03 0.00 0.00 0.02 -0.01 -0.02 0.12 -0.01 0.09 48 1 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.15 58 59 60 A A A Frequencies -- 825.4009 836.4530 837.6370 Red. masses -- 1.3976 1.4330 1.4334 Frc consts -- 0.5610 0.5907 0.5925 IR Inten -- 0.2942 55.3959 15.4442 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -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 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.01 0.07 0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 0.00 16 6 0.01 -0.05 -0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 17 6 0.02 -0.07 -0.01 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.05 -0.01 19 6 -0.02 0.10 0.02 0.02 -0.11 -0.02 0.00 -0.01 -0.00 20 6 0.02 -0.09 -0.01 0.02 -0.07 -0.01 0.00 -0.01 -0.00 21 6 0.01 0.01 0.01 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.00 23 6 -0.01 0.02 0.00 -0.02 0.09 0.02 -0.00 0.01 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.08 0.02 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 -0.01 -0.00 0.01 -0.00 0.02 -0.12 -0.02 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.05 0.01 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 32 1 0.02 -0.02 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.03 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.04 -0.01 0.02 0.03 -0.00 0.00 0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 0.00 0.00 38 1 -0.04 -0.02 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 39 1 -0.08 0.40 0.07 -0.03 0.18 0.03 -0.00 0.01 0.00 40 1 0.11 -0.57 -0.11 -0.13 0.71 0.14 -0.01 0.04 0.01 41 1 -0.11 0.62 0.13 -0.09 0.51 0.10 -0.01 0.04 0.01 42 1 -0.06 -0.05 -0.05 0.17 0.19 0.17 0.01 0.01 0.01 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.06 0.01 44 1 -0.00 -0.00 -0.00 0.03 0.02 0.02 0.00 0.00 0.00 45 1 0.01 -0.00 -0.01 0.01 -0.04 -0.01 -0.13 0.67 0.13 46 1 0.01 -0.00 0.00 0.00 0.01 0.00 0.03 -0.17 -0.03 47 1 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.12 0.61 0.12 48 1 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.03 -0.17 -0.03 61 62 63 A A A Frequencies -- 841.0479 862.9858 876.7572 Red. masses -- 1.3278 1.5153 4.7705 Frc consts -- 0.5534 0.6649 2.1606 IR Inten -- 7.9560 20.9482 21.3849 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 -0.16 -0.03 -0.01 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.01 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 7 0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.05 -0.00 0.07 7 7 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.02 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 0.01 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 13 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 15 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.03 -0.00 0.08 16 6 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 -0.00 -0.00 0.00 0.01 -0.06 -0.01 0.13 0.04 -0.08 19 6 -0.01 0.04 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 20 6 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.09 -0.09 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.01 22 6 0.00 -0.00 0.00 -0.01 0.01 0.00 0.36 0.09 -0.09 23 6 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.10 0.02 0.03 0.02 -0.02 25 6 -0.01 -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 -0.02 -0.00 -0.05 0.00 -0.08 27 6 -0.00 0.00 -0.00 0.02 -0.09 -0.02 0.05 -0.02 0.11 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 -0.01 -0.09 29 6 -0.00 0.00 -0.00 0.02 -0.11 -0.02 0.00 -0.03 0.15 30 6 -0.00 0.00 0.00 -0.01 0.07 0.01 0.02 0.01 -0.01 31 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 -0.01 0.01 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.11 0.06 0.00 33 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.03 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.04 0.07 36 1 0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.13 -0.18 37 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 0.03 0.01 38 1 0.01 0.00 0.01 0.00 0.00 0.01 0.02 0.00 -0.02 39 1 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 40 1 0.05 -0.27 -0.05 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.02 -0.10 -0.02 -0.00 0.01 0.00 0.03 -0.07 -0.01 42 1 0.51 0.57 0.52 0.00 0.00 0.00 -0.00 0.00 -0.01 43 1 -0.00 0.00 0.00 -0.01 -0.03 -0.00 0.63 0.15 -0.30 44 1 0.07 0.08 0.07 0.00 0.00 0.00 -0.02 -0.01 -0.01 45 1 -0.00 0.00 0.00 -0.01 0.04 0.01 0.04 0.04 -0.08 46 1 -0.00 -0.00 -0.00 -0.11 0.57 0.10 0.06 0.02 0.11 47 1 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.19 0.00 0.01 48 1 0.00 -0.00 -0.00 -0.14 0.75 0.14 -0.15 -0.00 0.15 64 65 66 A A A Frequencies -- 885.3368 920.2503 923.1506 Red. masses -- 1.3730 2.6570 4.7793 Frc consts -- 0.6341 1.3257 2.3997 IR Inten -- 4.2177 7.4608 4.1004 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 -0.01 2 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.08 0.04 -0.14 0.03 0.02 -0.05 5 7 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.02 0.00 0.05 -0.11 0.01 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.03 0.01 0.02 -0.01 0.00 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 -0.04 -0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.01 -0.01 12 6 -0.00 -0.00 0.01 -0.11 -0.05 0.20 -0.05 -0.02 0.07 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 0.00 0.01 0.01 0.03 0.04 0.03 0.03 15 6 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 17 6 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.16 -0.05 0.08 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 0.01 21 6 0.01 0.02 0.01 0.03 0.00 -0.04 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.07 -0.01 -0.06 0.28 0.03 0.26 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 0.01 0.00 -0.01 -0.07 -0.02 0.03 25 6 -0.10 -0.11 -0.09 -0.01 0.00 0.02 -0.00 0.00 0.01 26 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.04 -0.00 0.07 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.07 28 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.10 -0.00 0.08 29 6 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.02 -0.13 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 -0.00 0.00 0.00 0.05 -0.09 -0.01 0.02 -0.13 -0.09 33 1 -0.00 0.00 -0.01 -0.08 0.02 -0.45 -0.04 0.01 -0.17 34 1 0.02 0.01 0.02 0.42 0.27 0.53 0.16 0.10 0.19 35 1 -0.00 0.00 0.00 -0.03 0.02 -0.00 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.09 -0.07 0.13 0.24 37 1 0.00 0.00 -0.00 -0.03 -0.02 -0.04 -0.10 -0.02 0.03 38 1 0.00 0.00 -0.00 0.10 0.05 -0.12 0.02 0.02 -0.04 39 1 -0.00 -0.00 -0.00 0.05 -0.02 0.06 0.02 -0.03 0.01 40 1 -0.00 0.00 -0.00 0.07 0.02 0.02 0.02 0.00 0.01 41 1 0.00 -0.01 -0.00 0.07 0.05 0.02 0.02 0.05 0.01 42 1 -0.07 -0.08 -0.07 0.10 -0.04 -0.03 0.03 -0.02 -0.01 43 1 0.00 0.00 -0.00 -0.13 -0.02 -0.01 0.57 0.12 0.04 44 1 0.54 0.60 0.54 -0.09 -0.02 0.01 -0.03 -0.01 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.08 -0.00 0.08 46 1 0.00 0.00 0.00 0.01 -0.00 0.02 -0.03 0.01 -0.07 47 1 -0.00 0.00 0.00 -0.03 -0.01 -0.00 0.15 0.07 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.10 0.05 -0.12 67 68 69 A A A Frequencies -- 956.6143 958.5520 965.2318 Red. masses -- 1.3061 1.3825 5.3547 Frc consts -- 0.7042 0.7484 2.9393 IR Inten -- 0.2674 1.0672 16.6953 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 0.01 0.02 -0.00 -0.03 5 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.08 -0.00 0.10 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 7 7 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.14 0.13 0.01 8 7 -0.00 0.00 0.00 -0.03 0.02 0.01 0.34 -0.20 -0.12 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.04 0.06 0.00 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 0.01 -0.00 0.02 -0.01 -0.02 -0.02 12 6 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.03 0.05 13 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.02 0.00 14 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 0.03 0.02 15 6 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.02 16 6 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 -0.00 17 6 0.00 -0.00 -0.00 0.02 -0.12 -0.02 0.01 -0.05 -0.01 18 6 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 20 6 -0.00 0.00 0.00 -0.01 0.07 0.03 -0.00 0.03 0.02 21 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.03 -0.11 0.16 22 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 23 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.05 0.20 -0.19 26 6 -0.02 0.10 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 0.02 -0.12 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 30 6 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.02 0.01 0.03 0.00 -0.07 -0.05 33 1 0.00 -0.00 0.00 0.02 -0.04 -0.02 -0.03 0.01 -0.05 34 1 -0.00 -0.00 -0.00 0.01 -0.05 -0.02 0.10 -0.04 0.10 35 1 -0.00 0.00 0.00 -0.02 0.02 -0.01 -0.01 -0.02 -0.01 36 1 0.00 0.00 -0.00 -0.01 0.03 0.00 -0.01 0.02 0.07 37 1 0.00 -0.00 -0.00 -0.00 -0.06 -0.10 -0.02 0.03 0.07 38 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.11 -0.08 -0.01 0.03 39 1 -0.00 0.01 0.00 -0.18 0.79 0.13 -0.09 0.36 0.05 40 1 0.00 0.00 0.00 -0.01 0.08 0.00 -0.03 0.04 -0.02 41 1 0.00 -0.01 -0.00 0.12 -0.47 -0.09 0.04 -0.18 -0.03 42 1 0.00 -0.00 -0.00 0.03 -0.01 -0.02 -0.39 0.20 0.18 43 1 0.00 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.28 0.33 -0.03 45 1 0.11 -0.61 -0.12 -0.00 0.01 0.00 -0.00 -0.00 -0.00 46 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 47 1 -0.14 0.73 0.14 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 48 1 -0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 70 71 72 A A A Frequencies -- 983.2261 985.9080 989.1596 Red. masses -- 2.5313 1.3215 2.5198 Frc consts -- 1.4418 0.7568 1.4526 IR Inten -- 11.9518 0.8328 25.5413 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.02 0.00 -0.05 -0.00 0.00 -0.01 0.03 -0.01 0.07 3 9 -0.05 -0.00 -0.02 -0.01 -0.00 -0.00 0.08 0.01 0.03 4 8 -0.00 -0.02 0.03 0.00 -0.00 0.00 -0.03 -0.02 0.03 5 7 -0.01 -0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 6 7 -0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.02 7 7 -0.02 0.03 0.00 -0.00 0.00 0.00 0.01 0.02 -0.03 8 7 0.03 -0.01 -0.02 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 6 -0.11 0.17 -0.02 -0.01 0.01 0.00 0.02 0.06 0.00 11 6 0.05 0.07 0.08 0.00 0.01 0.01 0.03 0.07 0.04 12 6 0.04 -0.04 0.03 0.01 -0.00 0.00 -0.05 -0.05 0.02 13 6 -0.06 -0.07 0.00 -0.01 -0.01 0.00 0.06 0.02 -0.04 14 6 0.01 -0.13 -0.06 0.00 -0.01 -0.01 -0.02 -0.08 -0.06 15 6 0.05 -0.02 0.07 0.00 -0.00 0.01 0.03 -0.01 0.05 16 6 0.02 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 -0.05 17 6 0.01 0.04 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 18 6 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 19 6 0.06 0.00 0.08 0.01 -0.00 0.01 -0.06 0.02 -0.16 20 6 0.02 0.01 -0.08 0.00 0.00 -0.01 -0.01 -0.05 0.18 21 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.04 -0.00 -0.04 24 6 -0.02 -0.01 0.01 -0.01 0.02 0.01 -0.01 -0.00 0.01 25 6 -0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.02 -0.00 0.02 -0.12 -0.02 0.00 -0.01 -0.00 28 6 0.02 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 29 6 0.00 -0.02 -0.02 -0.02 0.10 0.02 -0.00 0.01 -0.01 30 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.04 0.30 0.22 0.00 0.02 0.02 -0.02 0.32 0.15 33 1 0.07 -0.11 -0.00 0.01 -0.01 0.01 -0.04 -0.02 -0.21 34 1 0.05 -0.17 -0.03 0.00 -0.01 -0.01 0.17 -0.07 0.08 35 1 -0.03 0.14 0.05 -0.00 0.01 0.00 0.02 0.10 0.07 36 1 0.03 0.04 -0.18 0.00 0.00 -0.02 0.05 -0.06 -0.22 37 1 0.07 -0.21 -0.43 0.01 -0.02 -0.03 0.09 -0.08 -0.21 38 1 0.17 -0.00 -0.23 0.02 0.00 -0.02 0.09 -0.01 -0.05 39 1 0.25 -0.26 0.14 0.03 -0.02 0.02 -0.29 -0.16 -0.33 40 1 0.22 -0.03 0.22 0.03 -0.00 0.03 -0.31 0.01 -0.40 41 1 0.02 0.11 -0.07 0.00 0.01 -0.01 -0.03 0.03 0.21 42 1 -0.06 0.05 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 43 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 44 1 -0.04 0.05 -0.01 -0.00 0.00 -0.00 -0.06 0.02 0.02 45 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 46 1 0.03 -0.13 -0.04 -0.14 0.74 0.13 -0.01 0.04 -0.00 47 1 0.03 0.01 0.00 0.01 -0.02 -0.01 0.02 0.00 0.00 48 1 -0.01 0.12 0.00 0.12 -0.59 -0.11 0.01 -0.03 -0.02 73 74 75 A A A Frequencies -- 1009.0938 1033.8462 1036.6316 Red. masses -- 2.6619 2.8317 3.2189 Frc consts -- 1.5970 1.7833 2.0380 IR Inten -- 35.8434 51.9158 6.3460 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.02 -0.01 -0.00 0.04 0.03 -0.08 0.01 -0.01 -0.00 5 7 -0.00 0.04 0.03 0.04 -0.02 -0.02 0.04 -0.00 -0.03 6 7 -0.01 -0.00 -0.01 0.01 0.01 -0.11 0.01 -0.00 0.06 7 7 0.05 0.01 -0.07 -0.10 -0.03 0.14 -0.11 -0.04 0.17 8 7 -0.01 -0.01 0.01 0.01 0.01 -0.03 0.02 0.01 -0.03 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 0.17 -0.11 0.03 -0.03 0.02 0.12 -0.00 -0.09 -0.05 11 6 0.02 0.10 -0.00 -0.04 0.00 0.12 0.03 0.04 -0.04 12 6 -0.12 -0.05 -0.00 -0.03 -0.02 -0.03 -0.01 0.04 0.02 13 6 0.06 0.06 0.04 0.01 -0.01 0.01 -0.03 0.02 -0.00 14 6 -0.08 -0.03 -0.06 -0.05 0.03 -0.13 -0.02 -0.02 0.02 15 6 0.03 0.01 0.05 0.08 0.01 0.14 0.00 -0.01 -0.02 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 17 6 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.01 -0.04 -0.01 0.00 19 6 -0.05 -0.04 0.11 0.00 0.00 -0.01 0.02 0.01 -0.02 20 6 -0.03 0.03 -0.14 -0.01 -0.00 -0.00 0.01 -0.00 0.02 21 6 -0.02 0.00 0.01 0.08 -0.01 -0.07 0.09 -0.01 -0.08 22 6 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.00 0.00 -0.03 23 6 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.04 -0.01 0.02 25 6 0.01 -0.01 0.01 -0.03 0.04 -0.02 -0.03 0.04 -0.02 26 6 0.00 0.00 0.00 0.00 -0.00 0.02 -0.04 0.02 -0.13 27 6 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.08 -0.01 0.12 28 6 0.02 0.00 0.01 -0.02 0.00 -0.03 0.10 -0.01 0.14 29 6 0.00 0.00 -0.02 0.00 -0.01 0.03 -0.04 0.02 -0.16 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -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 -0.04 0.41 0.14 -0.01 -0.29 -0.03 0.07 0.20 0.09 33 1 -0.14 0.12 -0.27 0.00 -0.11 -0.10 -0.01 0.03 0.04 34 1 0.22 0.05 0.15 -0.03 0.08 0.02 -0.10 0.26 0.09 35 1 0.12 0.08 0.17 0.15 -0.33 -0.16 0.00 0.14 0.13 36 1 0.11 -0.25 -0.40 0.05 -0.41 -0.19 0.03 0.03 -0.10 37 1 0.17 0.11 0.06 -0.01 0.20 0.43 0.07 -0.01 -0.10 38 1 -0.10 -0.02 0.16 -0.01 0.03 -0.04 -0.05 -0.01 0.10 39 1 0.04 0.18 0.11 0.00 -0.02 -0.01 -0.01 0.06 0.01 40 1 0.02 -0.01 0.19 0.00 -0.00 -0.01 0.01 0.01 -0.02 41 1 -0.03 -0.02 -0.15 -0.06 -0.01 0.01 0.02 -0.01 0.02 42 1 0.01 -0.01 0.02 0.13 -0.03 -0.08 0.17 -0.08 -0.09 43 1 0.03 0.00 -0.02 -0.18 -0.06 0.15 0.15 0.05 -0.16 44 1 -0.08 0.01 0.05 0.17 -0.04 -0.13 0.21 -0.05 -0.14 45 1 0.01 -0.00 0.00 0.02 -0.01 0.02 -0.28 -0.02 -0.15 46 1 0.01 -0.01 -0.01 0.02 0.00 -0.07 -0.05 -0.06 0.32 47 1 0.02 0.00 0.01 -0.00 0.01 -0.06 -0.02 -0.07 0.32 48 1 0.00 0.01 -0.02 0.03 0.01 0.04 -0.27 -0.02 -0.19 76 77 78 A A A Frequencies -- 1039.4056 1067.6151 1068.7104 Red. masses -- 2.6767 1.9744 3.6830 Frc consts -- 1.7038 1.3259 2.4784 IR Inten -- 16.3359 1.7323 55.9657 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 0.00 -0.00 0.01 0.01 -0.01 0.03 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.01 4 8 -0.01 -0.02 0.03 -0.03 -0.02 0.04 -0.03 -0.01 -0.00 5 7 0.03 0.00 -0.02 0.00 0.00 0.01 0.02 -0.02 0.02 6 7 -0.02 -0.01 0.03 -0.04 0.01 -0.12 0.01 -0.01 0.12 7 7 -0.09 -0.04 0.14 -0.02 -0.01 0.03 -0.05 -0.00 0.06 8 7 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 9 7 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.09 -0.08 0.05 0.02 -0.06 0.06 0.21 0.13 11 6 0.04 0.06 -0.06 -0.04 0.00 -0.02 0.00 -0.09 0.02 12 6 -0.02 0.04 0.03 -0.04 -0.00 0.02 -0.11 -0.08 -0.04 13 6 -0.02 0.02 -0.00 0.05 0.01 -0.01 0.17 -0.00 0.01 14 6 0.00 -0.04 0.04 0.06 -0.02 0.03 0.05 0.00 0.03 15 6 -0.02 -0.02 -0.04 -0.03 -0.01 0.03 -0.08 0.02 -0.17 16 6 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.02 -0.06 17 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.02 0.01 0.03 18 6 -0.02 -0.00 0.00 0.09 0.02 -0.02 -0.01 -0.01 0.02 19 6 0.01 0.00 -0.00 -0.04 -0.01 0.04 -0.11 -0.03 0.08 20 6 0.01 0.00 0.01 0.00 0.01 -0.03 -0.03 0.01 -0.10 21 6 0.08 -0.01 -0.07 0.04 -0.01 -0.03 0.09 -0.01 -0.08 22 6 0.01 0.00 0.01 0.04 0.00 0.05 -0.00 0.01 -0.04 23 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 24 6 -0.00 0.00 -0.00 0.09 0.03 -0.04 -0.02 -0.01 0.01 25 6 -0.03 0.03 -0.01 -0.01 0.01 -0.00 -0.03 0.03 -0.01 26 6 0.04 -0.02 0.13 -0.01 0.01 -0.04 0.00 -0.00 0.01 27 6 -0.07 0.01 -0.11 0.03 -0.00 0.04 -0.01 -0.00 -0.01 28 6 -0.06 0.01 -0.11 -0.04 -0.01 -0.00 0.01 0.00 0.00 29 6 0.04 -0.01 0.11 -0.03 -0.01 0.04 0.01 0.00 -0.01 30 6 0.02 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.01 0.33 0.08 -0.27 0.12 -0.15 0.11 -0.21 0.03 33 1 -0.03 0.07 0.02 -0.06 0.09 -0.10 -0.11 0.00 -0.36 34 1 -0.06 0.23 0.10 0.09 -0.01 0.06 0.24 -0.21 0.01 35 1 -0.05 0.21 0.13 -0.11 0.03 -0.09 -0.05 -0.02 -0.06 36 1 0.01 0.15 -0.04 -0.06 0.21 0.21 -0.05 0.13 0.20 37 1 0.06 -0.09 -0.25 -0.08 -0.13 -0.19 -0.07 -0.06 -0.04 38 1 -0.04 -0.02 0.11 0.02 -0.02 -0.00 0.14 0.01 -0.24 39 1 -0.01 0.06 0.02 -0.05 -0.01 -0.01 -0.11 -0.10 -0.11 40 1 0.01 0.01 -0.00 -0.02 -0.02 0.06 -0.08 -0.04 0.11 41 1 0.04 -0.00 0.00 0.11 0.04 -0.07 0.08 0.06 -0.14 42 1 0.16 -0.08 -0.08 0.09 -0.04 -0.03 0.17 -0.06 -0.08 43 1 0.06 0.02 -0.03 -0.46 -0.15 0.47 0.29 0.09 -0.28 44 1 0.17 -0.04 -0.12 0.03 -0.00 -0.03 0.08 -0.01 -0.07 45 1 0.30 0.03 0.15 -0.22 -0.03 -0.07 0.08 0.02 0.02 46 1 0.05 0.06 -0.31 -0.03 -0.03 0.15 -0.01 0.01 -0.01 47 1 0.06 0.07 -0.29 -0.08 -0.03 0.06 0.01 0.00 0.00 48 1 0.27 0.03 0.14 -0.16 -0.04 0.03 0.06 0.01 -0.01 79 80 81 A A A Frequencies -- 1111.9978 1127.0586 1131.2389 Red. masses -- 1.9644 1.6503 2.7188 Frc consts -- 1.4312 1.2351 2.0499 IR Inten -- 20.0015 11.9973 47.8285 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 0.01 -0.01 0.05 0.01 -0.00 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.04 0.03 -0.07 5 7 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.01 -0.05 6 7 0.07 0.02 -0.02 -0.06 -0.01 0.02 -0.03 -0.01 0.03 7 7 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 8 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.03 -0.02 -0.12 -0.06 0.01 0.05 -0.03 -0.11 0.13 11 6 -0.06 -0.01 0.02 0.10 -0.02 -0.05 -0.07 0.17 0.13 12 6 0.03 0.03 0.04 0.03 0.00 -0.01 0.03 -0.01 -0.04 13 6 0.02 0.02 -0.07 0.01 0.01 -0.03 0.02 0.02 0.01 14 6 0.01 0.02 -0.01 -0.07 0.01 0.03 0.11 -0.07 -0.09 15 6 0.07 0.00 0.08 -0.03 0.00 -0.03 -0.05 -0.03 -0.10 16 6 -0.00 0.01 -0.07 -0.01 0.01 -0.04 -0.01 0.01 -0.05 17 6 -0.06 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 18 6 -0.02 -0.01 0.02 -0.00 0.00 -0.03 0.02 0.01 0.01 19 6 -0.06 -0.02 0.06 -0.03 -0.01 0.02 -0.02 -0.01 0.00 20 6 0.05 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.03 0.00 0.02 -0.07 0.01 0.05 22 6 -0.05 -0.01 -0.02 0.05 0.01 0.02 0.01 0.00 0.00 23 6 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 -0.01 24 6 -0.04 -0.01 0.03 0.00 0.01 -0.04 0.03 0.01 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 26 6 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.01 0.00 -0.01 27 6 -0.02 -0.00 -0.02 0.04 0.01 0.01 -0.01 -0.00 0.01 28 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 -0.00 -0.01 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.00 0.00 0.00 30 6 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.01 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 32 1 -0.21 -0.04 -0.13 0.33 -0.05 0.13 0.03 0.19 0.22 33 1 0.03 0.02 0.06 0.07 -0.16 0.01 0.12 -0.34 0.00 34 1 -0.04 0.03 0.02 -0.09 0.09 -0.01 -0.17 0.29 0.04 35 1 -0.01 -0.09 -0.09 0.08 0.12 0.22 -0.12 -0.14 -0.33 36 1 -0.02 -0.03 0.06 0.06 -0.09 -0.20 -0.07 0.16 0.21 37 1 -0.06 0.01 0.06 0.13 0.09 0.06 -0.15 -0.21 -0.21 38 1 -0.01 -0.01 0.06 0.05 0.01 -0.06 -0.10 0.02 0.14 39 1 -0.24 -0.04 -0.13 -0.18 -0.03 -0.14 -0.07 0.02 -0.05 40 1 0.15 -0.02 0.26 0.13 -0.01 0.17 0.15 -0.00 0.16 41 1 0.67 0.17 -0.20 0.40 0.10 -0.12 0.12 0.03 -0.05 42 1 0.01 -0.00 0.01 -0.07 0.04 0.03 -0.18 0.10 0.06 43 1 0.20 0.08 -0.23 -0.21 -0.09 0.24 0.01 0.03 0.00 44 1 -0.02 0.01 0.01 0.03 -0.02 -0.01 0.06 -0.04 -0.02 45 1 0.12 0.02 0.01 -0.23 -0.04 0.01 0.03 0.01 -0.01 46 1 -0.02 0.00 -0.03 0.14 0.05 -0.14 -0.08 -0.04 0.12 47 1 -0.02 -0.01 0.04 0.14 0.06 -0.16 -0.07 -0.02 0.06 48 1 0.11 0.02 -0.02 -0.25 -0.05 0.02 0.06 0.01 0.01 82 83 84 A A A Frequencies -- 1139.0526 1159.6689 1166.9517 Red. masses -- 1.4110 1.6952 1.9863 Frc consts -- 1.0786 1.3432 1.5937 IR Inten -- 5.7891 43.0922 8.4922 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 0.03 -0.01 0.07 -0.00 0.00 -0.01 3 9 0.00 0.00 0.00 0.07 0.01 0.02 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 5 7 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.02 0.08 6 7 -0.05 -0.01 -0.02 0.01 0.00 -0.01 -0.05 -0.02 0.04 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 8 7 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.02 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 0.02 0.01 0.00 0.02 0.03 -0.02 -0.06 11 6 0.06 -0.02 -0.04 0.00 -0.02 -0.03 0.04 0.03 0.13 12 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.02 0.01 13 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.09 -0.01 -0.02 14 6 -0.04 0.00 0.03 -0.01 0.00 0.02 0.01 0.02 -0.08 15 6 -0.02 0.00 0.00 0.01 0.00 0.01 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.00 -0.08 0.01 -0.12 -0.02 -0.01 0.02 17 6 -0.01 -0.00 -0.00 0.04 0.00 0.01 -0.02 -0.00 -0.02 18 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.08 0.03 0.01 -0.01 20 6 0.01 0.00 0.00 -0.04 -0.01 0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.07 -0.01 -0.07 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.03 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.05 -0.01 -0.00 -0.01 24 6 0.05 0.00 0.03 -0.00 -0.00 0.00 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 26 6 0.04 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.14 -0.02 0.03 -0.05 0.02 -0.06 0.27 -0.02 0.30 33 1 0.02 -0.05 -0.01 -0.03 0.09 -0.01 -0.14 0.43 0.13 34 1 -0.02 0.03 -0.00 0.03 -0.11 -0.04 0.14 -0.36 -0.12 35 1 0.05 0.09 0.15 -0.00 0.04 0.04 0.07 -0.20 -0.16 36 1 0.04 -0.04 -0.12 0.00 0.02 -0.01 -0.00 -0.14 0.00 37 1 0.08 0.06 0.03 0.02 0.00 -0.02 -0.04 0.06 0.14 38 1 0.04 0.01 -0.05 -0.02 -0.00 -0.02 -0.11 -0.01 0.16 39 1 -0.05 -0.01 -0.04 0.32 0.02 0.28 -0.06 0.01 -0.05 40 1 0.03 -0.00 0.04 0.60 0.02 0.49 0.14 0.01 0.08 41 1 0.09 0.02 -0.03 -0.31 -0.08 0.09 0.25 0.05 -0.03 42 1 -0.02 0.01 0.01 0.11 -0.09 -0.00 0.17 -0.09 -0.07 43 1 -0.09 -0.04 0.10 0.00 -0.00 -0.01 -0.06 -0.02 0.08 44 1 0.02 -0.01 -0.01 0.02 0.00 -0.02 -0.17 0.08 0.10 45 1 0.35 0.07 -0.04 0.00 0.00 0.00 -0.02 -0.00 -0.01 46 1 -0.34 -0.14 0.42 0.01 0.00 -0.01 -0.05 -0.03 0.09 47 1 -0.29 -0.11 0.30 0.00 0.00 -0.00 -0.02 -0.00 -0.00 48 1 0.45 0.09 -0.00 0.00 0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1178.7388 1198.5704 1203.7059 Red. masses -- 1.7028 1.2054 2.3937 Frc consts -- 1.3939 1.0202 2.0434 IR Inten -- 25.9063 3.6928 12.4027 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 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.03 3 9 0.01 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 0.02 0.01 -0.04 5 7 0.05 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.03 7 7 0.00 -0.02 0.02 0.00 0.00 -0.00 -0.01 0.00 -0.00 8 7 0.06 -0.01 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.08 -0.00 0.19 11 6 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.05 0.02 -0.09 12 6 -0.02 0.04 -0.02 -0.00 -0.00 -0.01 -0.04 -0.03 -0.06 13 6 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.13 -0.04 0.04 14 6 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.04 0.05 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.05 16 6 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.04 -0.02 0.09 17 6 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.08 18 6 0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 0.02 19 6 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.07 0.02 -0.02 20 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.00 0.04 21 6 0.04 0.06 -0.11 0.00 0.00 -0.00 0.02 0.01 -0.03 22 6 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.01 0.00 23 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 -0.00 0.00 25 6 -0.07 -0.07 0.14 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 -0.00 0.00 0.00 0.04 0.00 0.02 -0.01 -0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.01 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.03 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.07 0.02 -0.03 -0.01 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.21 -0.01 -0.25 33 1 -0.02 0.01 -0.02 -0.01 0.02 0.01 -0.11 0.20 0.04 34 1 -0.07 0.14 0.01 0.01 -0.02 -0.01 0.08 -0.15 -0.08 35 1 0.00 0.01 0.02 -0.01 0.01 -0.00 -0.09 0.18 0.10 36 1 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.17 0.01 37 1 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.09 -0.15 38 1 0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.01 39 1 0.05 0.00 0.04 -0.03 -0.00 -0.03 -0.35 -0.01 -0.40 40 1 0.04 0.00 0.04 0.02 0.00 0.01 0.28 0.02 0.16 41 1 -0.07 -0.02 0.01 0.03 0.01 -0.01 0.36 0.09 -0.06 42 1 -0.51 0.56 -0.09 0.01 -0.00 -0.00 0.00 0.02 -0.03 43 1 0.00 -0.00 -0.00 -0.11 -0.03 0.09 0.09 0.03 -0.09 44 1 -0.43 0.07 0.36 -0.01 0.00 0.01 -0.03 0.00 0.03 45 1 0.00 0.00 0.00 0.45 0.07 0.06 -0.08 -0.01 -0.01 46 1 0.00 0.00 -0.00 0.19 0.10 -0.34 0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.31 -0.15 0.49 0.04 0.02 -0.07 48 1 -0.00 -0.00 -0.00 -0.47 -0.07 -0.07 0.05 0.01 0.01 88 89 90 A A A Frequencies -- 1228.4986 1231.4867 1242.1303 Red. masses -- 2.0731 1.6681 2.3705 Frc consts -- 1.8434 1.4905 2.1549 IR Inten -- 21.5928 4.2595 4.3405 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.02 -0.01 0.02 -0.02 -0.00 0.02 -0.03 -0.01 0.03 5 7 0.03 -0.02 -0.02 0.04 -0.05 0.01 0.00 0.08 -0.09 6 7 -0.06 -0.01 -0.03 0.03 0.00 0.03 0.01 -0.00 0.02 7 7 -0.02 0.03 -0.01 -0.04 0.07 -0.04 0.02 -0.07 0.06 8 7 -0.01 -0.02 0.04 -0.03 -0.04 0.07 0.03 0.01 -0.04 9 7 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.02 10 6 0.05 0.03 -0.05 0.05 0.02 -0.04 0.10 0.07 -0.07 11 6 0.05 -0.04 0.03 -0.01 -0.03 0.02 0.01 -0.08 0.04 12 6 -0.02 -0.01 0.01 -0.04 0.01 0.00 0.01 -0.08 0.02 13 6 -0.04 -0.00 -0.00 -0.04 -0.01 0.00 -0.05 -0.02 0.04 14 6 -0.02 0.02 -0.02 0.01 0.02 -0.01 0.01 0.04 -0.03 15 6 -0.04 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.01 -0.03 16 6 -0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.05 -0.02 0.07 17 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 18 6 0.02 -0.01 0.07 -0.00 0.00 -0.04 0.00 -0.00 -0.01 19 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.03 0.01 -0.02 20 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 0.00 0.01 21 6 -0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.07 0.01 0.05 22 6 -0.10 -0.03 0.08 0.06 0.02 -0.05 0.02 0.01 -0.02 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.01 -0.03 24 6 0.16 0.04 -0.06 -0.09 -0.02 0.03 -0.03 -0.01 0.01 25 6 0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 26 6 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.02 -0.01 0.04 27 6 0.04 0.01 -0.03 -0.02 -0.01 0.01 -0.04 -0.01 -0.00 28 6 -0.06 -0.01 -0.01 0.03 0.01 0.01 0.03 0.01 -0.01 29 6 -0.04 -0.02 0.05 0.02 0.01 -0.03 0.03 0.01 -0.01 30 6 -0.01 -0.00 0.01 0.02 0.00 -0.01 0.11 0.03 -0.05 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 32 1 -0.02 0.11 0.05 -0.06 0.06 0.04 -0.14 0.23 0.09 33 1 -0.01 -0.03 -0.04 -0.05 0.08 -0.01 0.07 -0.25 -0.12 34 1 0.01 0.15 0.09 0.04 0.08 0.06 -0.00 0.34 0.21 35 1 0.07 -0.07 0.00 0.02 -0.06 -0.06 0.06 -0.13 -0.08 36 1 0.00 -0.09 -0.01 -0.01 -0.03 0.04 -0.02 -0.09 0.07 37 1 0.02 0.07 0.10 -0.03 0.02 0.05 -0.04 0.06 0.13 38 1 0.07 0.00 -0.09 0.04 -0.00 -0.05 0.12 0.01 -0.16 39 1 -0.02 0.00 -0.03 -0.03 0.00 -0.04 -0.21 -0.00 -0.24 40 1 0.10 0.01 0.07 0.10 0.01 0.07 0.26 0.01 0.19 41 1 0.02 0.00 0.01 0.01 0.00 0.01 -0.07 -0.02 0.04 42 1 -0.25 0.21 0.02 -0.40 0.35 0.01 0.12 -0.16 0.05 43 1 0.47 0.14 -0.38 -0.26 -0.08 0.21 -0.07 -0.03 0.05 44 1 0.31 -0.12 -0.18 0.54 -0.21 -0.31 -0.29 0.10 0.17 45 1 -0.12 -0.01 -0.04 0.06 0.01 0.02 -0.17 -0.04 0.03 46 1 0.04 0.01 -0.01 -0.03 -0.01 0.01 -0.14 -0.05 0.13 47 1 -0.16 -0.06 0.13 0.08 0.03 -0.06 0.03 0.00 0.01 48 1 -0.30 -0.06 0.03 0.15 0.03 -0.02 -0.02 -0.00 -0.02 91 92 93 A A A Frequencies -- 1242.6551 1263.3052 1312.9994 Red. masses -- 2.8165 1.8228 3.3998 Frc consts -- 2.5625 1.7140 3.4533 IR Inten -- 13.7727 11.2980 29.7770 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 0.01 -0.00 -0.01 0.02 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 5 7 -0.00 -0.04 0.04 0.01 0.04 -0.04 -0.06 0.17 -0.11 6 7 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.01 7 7 -0.01 0.03 -0.02 -0.00 -0.02 0.02 -0.10 0.10 -0.01 8 7 -0.01 -0.00 0.02 0.01 -0.00 -0.01 0.13 -0.01 -0.12 9 7 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.04 -0.03 0.03 0.09 0.03 0.07 -0.00 -0.01 -0.02 11 6 -0.01 0.03 -0.02 0.01 -0.04 -0.00 -0.02 0.04 0.01 12 6 -0.00 0.03 -0.01 -0.01 -0.05 -0.02 0.03 -0.06 0.07 13 6 0.02 0.01 -0.02 -0.12 -0.00 -0.12 0.00 0.00 -0.01 14 6 -0.00 -0.02 0.02 0.01 0.01 -0.00 -0.00 -0.01 0.01 15 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.00 0.00 16 6 0.02 0.01 -0.03 0.04 0.02 -0.07 -0.01 0.00 -0.01 17 6 -0.01 -0.00 0.01 -0.06 -0.01 -0.01 -0.00 -0.00 0.01 18 6 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.02 -0.00 -0.02 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.00 -0.01 0.05 0.01 0.00 0.00 21 6 0.03 -0.00 -0.02 -0.02 0.01 0.01 -0.04 0.02 0.02 22 6 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.01 23 6 -0.00 -0.00 0.02 -0.02 -0.02 0.07 0.02 0.01 -0.01 24 6 0.03 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.03 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.18 0.22 26 6 -0.05 -0.03 0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.09 -0.01 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 28 6 0.04 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.00 0.00 29 6 0.06 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.27 0.08 -0.13 0.00 0.00 -0.00 0.00 -0.00 0.01 31 6 -0.04 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.05 -0.11 -0.06 -0.12 0.17 0.00 0.11 -0.19 -0.02 33 1 -0.03 0.11 0.05 -0.02 -0.00 -0.04 -0.01 0.10 -0.06 34 1 -0.00 -0.15 -0.09 0.04 0.08 0.06 0.18 -0.47 -0.07 35 1 -0.03 0.06 0.04 0.01 -0.02 -0.01 -0.02 0.01 -0.00 36 1 0.01 0.04 -0.04 -0.01 -0.01 0.04 0.02 0.01 -0.04 37 1 0.02 -0.03 -0.06 -0.01 0.01 0.03 0.01 -0.02 -0.05 38 1 -0.05 -0.00 0.07 0.02 -0.00 -0.09 -0.04 -0.01 0.07 39 1 0.09 0.00 0.11 0.50 0.01 0.54 -0.04 -0.00 -0.02 40 1 -0.12 -0.00 -0.09 -0.23 0.01 -0.24 0.01 -0.00 0.01 41 1 0.03 0.01 -0.02 0.43 0.10 -0.08 -0.05 -0.02 0.02 42 1 -0.04 0.06 -0.02 -0.01 -0.00 0.02 0.10 -0.10 0.01 43 1 0.12 0.04 -0.10 -0.02 -0.01 0.01 0.00 0.00 0.01 44 1 0.11 -0.04 -0.06 -0.04 0.00 0.03 0.50 -0.40 -0.04 45 1 -0.54 -0.11 0.06 0.00 -0.00 0.00 0.09 0.01 0.01 46 1 -0.36 -0.14 0.37 0.00 0.00 -0.01 -0.05 -0.02 0.08 47 1 -0.03 -0.02 0.09 0.01 0.00 -0.01 0.03 0.01 -0.05 48 1 -0.23 -0.04 -0.04 0.02 0.00 -0.00 -0.09 -0.02 -0.00 94 95 96 A A A Frequencies -- 1315.6696 1318.0738 1326.8317 Red. masses -- 1.5185 4.2245 1.7961 Frc consts -- 1.5487 4.3242 1.8630 IR Inten -- 6.0081 59.2414 25.4890 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 -0.01 0.07 -0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 -0.14 -0.02 -0.02 0.03 0.00 0.00 4 8 -0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.01 -0.01 5 7 0.01 -0.01 0.00 -0.00 -0.03 0.03 -0.03 -0.04 0.06 6 7 0.05 0.01 0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 7 7 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.03 0.06 -0.03 8 7 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.02 0.02 -0.04 9 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.00 -0.02 0.08 -0.09 -0.04 0.05 11 6 -0.01 -0.01 -0.00 0.02 -0.06 -0.03 0.02 -0.11 -0.05 12 6 -0.00 -0.00 -0.01 0.00 0.04 -0.01 0.01 0.04 -0.02 13 6 -0.00 -0.00 -0.00 -0.08 0.00 -0.07 0.04 -0.00 0.06 14 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.03 0.05 -0.03 15 6 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 16 6 -0.00 0.00 0.00 -0.07 0.03 -0.21 0.03 0.00 0.02 17 6 -0.00 0.00 -0.00 -0.12 -0.05 0.12 0.02 0.01 -0.04 18 6 -0.08 -0.01 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.02 0.00 0.02 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.15 0.02 0.03 -0.03 -0.00 -0.02 21 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 22 6 -0.01 -0.01 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.33 0.06 -0.00 -0.06 -0.02 0.02 24 6 -0.02 0.02 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 0.02 -0.02 0.00 -0.00 0.00 0.01 -0.05 0.04 26 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.04 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.03 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 0.02 -0.01 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.03 0.01 -0.01 -0.15 0.42 0.11 -0.27 0.77 0.25 33 1 -0.01 0.02 0.02 0.03 -0.07 -0.05 0.04 -0.10 0.05 34 1 -0.01 0.05 0.02 -0.05 -0.09 -0.08 -0.06 -0.05 -0.08 35 1 -0.01 -0.00 -0.02 0.02 -0.01 -0.03 0.06 -0.04 -0.05 36 1 0.00 0.00 0.00 -0.02 -0.03 0.08 -0.06 -0.05 0.19 37 1 -0.01 -0.01 -0.00 -0.06 0.02 0.08 -0.10 0.06 0.19 38 1 0.01 0.00 -0.01 0.03 0.01 -0.03 0.08 0.02 -0.09 39 1 0.00 -0.00 0.00 -0.37 -0.07 -0.10 0.02 0.01 -0.05 40 1 -0.00 -0.00 -0.00 0.09 0.01 0.06 -0.06 -0.00 -0.05 41 1 0.00 0.00 -0.00 -0.47 -0.14 0.24 0.09 0.03 -0.06 42 1 -0.02 0.02 0.00 0.04 -0.02 -0.01 0.15 -0.12 -0.02 43 1 -0.01 -0.01 0.05 0.00 -0.00 -0.00 0.01 -0.01 -0.00 44 1 -0.04 0.04 0.00 -0.02 0.01 0.02 0.06 -0.07 0.02 45 1 0.52 0.08 0.05 -0.00 -0.00 -0.00 0.01 0.00 0.00 46 1 -0.27 -0.13 0.44 0.00 -0.00 -0.00 -0.00 -0.00 0.01 47 1 0.19 0.10 -0.30 -0.00 -0.00 0.00 0.01 0.00 -0.01 48 1 -0.49 -0.09 -0.03 0.00 0.00 0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1340.5666 1348.9463 1354.3344 Red. masses -- 1.5461 3.5260 2.0229 Frc consts -- 1.6371 3.7803 2.1862 IR Inten -- 9.0034 4.3317 9.2855 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 0.01 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 0.01 0.00 -0.01 0.00 0.01 5 7 0.02 0.06 -0.04 0.00 0.02 -0.00 0.00 -0.10 0.12 6 7 0.01 0.00 0.01 -0.12 -0.02 -0.07 0.00 -0.00 0.01 7 7 0.01 -0.03 0.02 -0.00 -0.00 0.00 -0.04 0.09 -0.06 8 7 -0.00 -0.02 0.03 0.00 -0.00 -0.00 0.01 0.08 -0.10 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 10 6 -0.08 -0.00 0.01 -0.04 -0.01 0.00 0.03 0.02 -0.01 11 6 -0.02 -0.02 -0.02 0.03 0.01 0.01 -0.00 0.03 0.03 12 6 0.04 -0.13 -0.05 0.02 -0.05 -0.02 0.00 -0.04 -0.09 13 6 0.03 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 14 6 0.02 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 15 6 0.02 -0.00 0.02 -0.03 -0.01 0.01 -0.00 0.00 -0.01 16 6 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.00 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 18 6 -0.04 -0.00 -0.03 0.22 0.03 0.17 -0.01 -0.00 -0.01 19 6 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 21 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.04 0.04 22 6 -0.00 -0.00 0.02 -0.00 0.01 -0.10 0.00 0.00 0.00 23 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.01 -0.04 -0.04 0.15 -0.00 0.00 -0.01 25 6 0.00 0.01 -0.02 0.00 -0.00 0.00 0.01 -0.06 0.06 26 6 0.02 0.00 0.01 -0.11 -0.01 -0.06 0.01 0.00 0.00 27 6 0.00 -0.00 0.01 -0.02 0.01 -0.07 0.00 -0.00 0.01 28 6 0.00 0.00 -0.00 -0.01 0.00 -0.03 0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 -0.00 0.02 -0.09 0.00 -0.00 0.01 30 6 -0.02 0.00 -0.03 0.11 -0.02 0.20 -0.01 0.00 -0.01 31 6 0.00 -0.00 0.00 -0.01 0.00 -0.03 0.00 -0.00 0.00 32 1 0.07 0.15 0.16 0.03 0.02 0.01 0.03 -0.25 -0.13 33 1 -0.25 0.75 0.37 -0.09 0.29 0.16 -0.04 0.03 0.28 34 1 0.05 0.19 0.12 0.00 0.11 0.05 -0.09 0.72 0.24 35 1 -0.01 -0.01 -0.05 0.03 0.00 0.03 -0.02 -0.01 0.01 36 1 -0.00 -0.02 0.04 -0.01 -0.01 0.01 0.03 0.00 -0.08 37 1 -0.06 -0.01 0.02 0.02 0.01 0.01 0.04 -0.02 -0.08 38 1 0.08 0.01 -0.14 0.04 0.01 -0.07 0.09 0.01 -0.14 39 1 -0.04 -0.01 -0.03 -0.02 -0.00 -0.01 0.01 -0.01 0.03 40 1 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.02 41 1 -0.06 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.02 42 1 -0.10 0.08 0.01 -0.01 0.01 0.01 0.24 -0.24 0.04 43 1 0.01 0.00 0.01 -0.01 0.01 -0.11 -0.00 0.00 0.01 44 1 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.04 -0.07 0.05 45 1 -0.07 -0.01 0.00 0.21 0.04 -0.04 -0.00 -0.00 0.00 46 1 0.02 0.01 -0.02 -0.06 -0.01 -0.02 0.00 0.00 0.01 47 1 -0.07 -0.03 0.10 0.32 0.16 -0.51 -0.01 -0.01 0.03 48 1 0.08 0.01 0.02 -0.39 -0.05 -0.14 0.02 0.00 0.01 100 101 102 A A A Frequencies -- 1385.8162 1393.1608 1397.2407 Red. masses -- 2.9266 2.1963 2.2039 Frc consts -- 3.3115 2.5116 2.5350 IR Inten -- 10.2788 12.6828 12.8746 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 -0.01 -0.00 0.00 -0.01 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 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.02 0.01 0.00 -0.01 0.00 0.05 -0.01 -0.03 6 7 0.06 0.01 0.02 -0.05 -0.00 -0.04 0.03 0.00 0.01 7 7 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.06 -0.05 -0.01 8 7 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.02 0.09 -0.08 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.06 0.03 -0.00 0.03 0.02 0.00 -0.02 -0.01 -0.01 11 6 -0.12 -0.02 -0.10 -0.08 -0.00 -0.07 0.04 0.02 0.05 12 6 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.01 13 6 -0.00 0.00 -0.06 0.01 0.01 -0.08 -0.01 -0.01 0.05 14 6 0.05 0.01 -0.01 0.03 -0.05 -0.07 -0.01 -0.08 -0.10 15 6 0.03 -0.01 0.07 0.03 -0.01 0.06 -0.02 -0.00 -0.03 16 6 -0.02 -0.01 0.03 -0.03 -0.01 0.04 0.02 0.01 -0.03 17 6 0.01 -0.00 0.02 0.02 -0.00 0.04 -0.02 0.00 -0.02 18 6 -0.13 -0.01 -0.09 0.10 0.01 0.06 -0.04 -0.00 -0.03 19 6 0.01 -0.00 0.02 0.02 -0.00 0.03 -0.01 0.00 -0.02 20 6 -0.02 -0.01 0.02 -0.03 -0.01 0.02 0.03 0.01 -0.02 21 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.11 0.09 22 6 0.02 0.00 0.03 -0.03 -0.01 -0.01 0.01 0.00 0.01 23 6 0.00 0.01 -0.04 0.01 0.01 -0.06 -0.00 -0.01 0.04 24 6 0.12 -0.00 0.14 -0.08 0.00 -0.09 0.03 0.00 0.03 25 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.11 0.06 0.05 26 6 -0.05 -0.00 -0.03 0.03 0.00 0.01 -0.01 -0.00 -0.00 27 6 0.03 0.02 -0.09 -0.03 -0.02 0.06 0.01 0.01 -0.02 28 6 0.02 0.02 -0.11 -0.02 -0.02 0.08 0.01 0.01 -0.03 29 6 -0.10 -0.01 -0.03 0.07 0.01 0.01 -0.03 -0.00 -0.00 30 6 0.06 -0.02 0.15 -0.04 0.01 -0.10 0.01 -0.00 0.03 31 6 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 32 1 0.59 -0.01 0.54 0.44 -0.02 0.38 -0.21 -0.05 -0.22 33 1 0.03 -0.12 -0.05 0.01 -0.03 -0.02 -0.04 0.12 -0.05 34 1 0.00 0.06 0.02 0.00 0.02 0.01 -0.04 -0.06 -0.04 35 1 -0.09 0.11 -0.07 0.02 0.36 0.16 0.14 0.38 0.32 36 1 -0.03 0.07 0.12 -0.18 0.22 0.31 -0.23 0.25 0.29 37 1 -0.15 -0.03 0.12 -0.08 0.05 0.40 0.10 0.12 0.43 38 1 -0.06 -0.01 0.09 -0.02 -0.00 0.03 0.02 0.01 -0.03 39 1 0.03 -0.01 0.03 0.02 -0.01 0.03 -0.01 0.00 -0.02 40 1 0.02 -0.00 0.03 0.01 -0.00 0.03 -0.00 0.00 -0.01 41 1 0.01 -0.00 0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.00 42 1 0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.17 0.05 0.11 43 1 -0.05 -0.02 0.08 0.06 0.02 -0.09 -0.02 -0.01 0.04 44 1 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.16 -0.04 -0.12 45 1 -0.19 -0.03 -0.05 0.13 0.02 0.03 -0.04 -0.01 -0.01 46 1 0.01 0.02 -0.07 -0.01 -0.01 0.04 0.00 0.00 -0.01 47 1 -0.09 -0.02 0.03 0.08 0.03 -0.05 -0.03 -0.01 0.02 48 1 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 1398.1164 1405.3461 1443.7443 Red. masses -- 2.4399 5.0905 1.3881 Frc consts -- 2.8100 5.9235 1.7047 IR Inten -- 4.1787 15.4341 102.7767 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 -0.00 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.05 0.02 0.02 -0.02 -0.01 0.02 -0.04 0.02 0.01 6 7 0.03 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.00 7 7 -0.07 0.05 0.02 -0.04 0.04 0.01 0.01 -0.00 -0.01 8 7 0.02 -0.10 0.09 0.01 -0.05 0.04 0.00 -0.02 0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.02 -0.01 0.07 0.01 -0.08 -0.03 0.12 -0.00 11 6 0.05 0.03 0.06 -0.09 0.02 -0.04 0.02 -0.03 -0.01 12 6 0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.04 -0.03 13 6 0.01 0.02 -0.04 -0.08 -0.07 0.28 0.00 -0.01 0.01 14 6 -0.02 -0.08 -0.09 0.03 -0.02 -0.02 -0.01 -0.01 -0.01 15 6 -0.02 0.00 -0.03 0.02 -0.01 0.05 -0.01 -0.00 0.01 16 6 -0.02 -0.01 0.02 0.14 0.06 -0.14 0.02 0.00 0.01 17 6 0.01 -0.00 0.02 -0.12 0.01 -0.15 -0.02 -0.00 -0.01 18 6 -0.04 -0.01 -0.03 0.02 0.00 0.01 0.00 0.00 -0.00 19 6 0.01 -0.00 0.02 -0.11 0.01 -0.16 -0.03 -0.00 -0.01 20 6 -0.02 -0.01 0.01 0.18 0.05 -0.08 0.03 0.01 -0.00 21 6 -0.03 0.13 -0.10 -0.02 0.06 -0.05 0.02 0.01 -0.02 22 6 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.01 -0.04 -0.03 -0.06 0.25 -0.00 -0.00 0.01 24 6 0.03 0.00 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 25 6 0.13 -0.07 -0.05 0.07 -0.04 -0.03 -0.01 -0.00 0.01 26 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.00 29 6 -0.03 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 30 6 0.01 -0.00 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 -0.24 -0.09 -0.27 0.49 -0.24 0.31 -0.07 0.09 -0.02 33 1 0.02 -0.05 0.13 0.05 -0.14 -0.10 0.01 -0.09 0.12 34 1 0.08 0.05 0.04 -0.05 0.13 0.06 0.07 0.21 0.11 35 1 0.14 0.34 0.30 -0.04 0.17 0.04 0.09 -0.03 0.07 36 1 -0.21 0.24 0.25 -0.06 0.09 0.12 -0.05 0.05 0.08 37 1 0.12 0.12 0.39 -0.08 -0.00 0.16 0.09 0.04 -0.00 38 1 0.09 0.01 -0.15 0.12 0.01 -0.18 -0.50 -0.08 0.75 39 1 0.01 0.00 0.02 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 -0.00 -0.00 0.01 0.05 0.01 -0.02 0.02 -0.00 0.03 41 1 -0.01 -0.00 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 0.02 42 1 0.18 -0.05 -0.12 0.12 -0.05 -0.06 -0.00 0.03 -0.02 43 1 -0.03 -0.01 0.04 0.02 0.01 -0.02 0.00 -0.00 -0.00 44 1 -0.18 0.04 0.13 -0.10 0.02 0.08 0.05 -0.02 -0.02 45 1 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 46 1 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 1 -0.03 -0.01 0.03 0.02 0.01 -0.01 0.00 0.00 -0.00 48 1 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1457.5033 1460.8538 1472.8013 Red. masses -- 1.2676 3.5847 3.4599 Frc consts -- 1.5865 4.5073 4.4218 IR Inten -- 10.4789 10.2575 10.3137 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 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.05 3 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.03 4 8 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 7 0.02 -0.01 -0.03 -0.00 0.00 0.01 -0.01 0.00 0.02 6 7 -0.00 0.00 0.00 0.03 0.00 0.02 0.00 -0.00 0.00 7 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 10 6 -0.01 -0.03 0.01 0.00 0.00 -0.00 0.01 -0.02 0.05 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 12 6 -0.06 0.05 -0.04 0.01 -0.01 0.01 0.04 -0.02 0.03 13 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.02 -0.11 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 16 6 0.05 0.00 0.03 -0.01 -0.00 -0.01 0.21 0.01 0.17 17 6 -0.03 -0.01 -0.00 0.01 0.00 0.00 -0.15 -0.03 -0.02 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.00 -0.00 -0.00 -0.00 19 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.18 -0.03 -0.00 20 6 0.04 0.01 0.01 -0.01 -0.00 -0.00 0.19 0.02 0.05 21 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 22 6 0.00 0.00 -0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 23 6 -0.01 0.00 -0.03 0.00 -0.00 0.01 -0.06 0.02 -0.16 24 6 0.00 0.00 0.00 0.06 0.00 0.05 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 26 6 0.02 0.00 -0.01 0.23 0.06 -0.08 0.00 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.18 -0.05 0.08 -0.00 -0.00 0.00 28 6 -0.02 -0.00 0.01 -0.20 -0.05 0.07 -0.00 -0.00 -0.00 29 6 0.02 0.00 -0.01 0.20 0.05 -0.07 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.01 0.08 -0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 32 1 -0.01 0.01 0.00 -0.03 -0.01 -0.02 -0.07 0.06 -0.02 33 1 0.01 -0.30 0.58 -0.00 0.06 -0.12 -0.00 0.21 -0.38 34 1 0.69 -0.13 0.13 -0.14 0.03 -0.03 -0.45 -0.02 -0.14 35 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.02 36 1 0.01 -0.03 -0.02 -0.00 0.01 -0.00 0.02 -0.03 -0.02 37 1 -0.03 -0.01 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.02 38 1 0.05 0.01 -0.10 -0.01 -0.00 0.01 0.07 0.01 -0.10 39 1 0.01 -0.00 0.05 -0.00 0.00 -0.01 0.08 -0.03 0.23 40 1 0.03 -0.01 0.07 -0.01 0.00 -0.02 0.10 -0.04 0.29 41 1 -0.09 -0.03 0.05 0.02 0.01 -0.01 -0.35 -0.11 0.23 42 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.01 -0.00 0.00 -0.10 -0.03 0.06 -0.00 -0.00 0.00 44 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 45 1 -0.03 -0.00 -0.01 -0.47 -0.06 -0.16 -0.01 -0.00 -0.00 46 1 0.01 0.01 -0.03 0.06 0.07 -0.33 -0.00 0.00 -0.00 47 1 0.00 0.01 -0.03 0.03 0.07 -0.33 -0.00 -0.00 -0.00 48 1 -0.04 -0.00 -0.01 -0.45 -0.06 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1482.3337 1486.6427 1493.9831 Red. masses -- 1.0395 3.0163 1.1635 Frc consts -- 1.3458 3.9277 1.5301 IR Inten -- 5.4785 19.1418 20.4175 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 0.01 -0.02 -0.01 -0.01 0.01 0.01 5 7 0.00 0.00 -0.00 0.23 -0.13 -0.10 -0.05 0.03 0.02 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 7 7 0.00 -0.00 0.00 -0.11 0.07 0.03 0.02 -0.02 -0.01 8 7 -0.00 0.00 -0.00 -0.02 0.05 -0.03 0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.01 -0.00 -0.02 0.03 -0.00 0.01 -0.03 0.01 11 6 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.04 0.02 -0.02 12 6 -0.00 0.00 0.00 -0.07 0.05 0.04 0.01 -0.00 -0.01 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.02 -0.03 0.02 -0.02 0.01 -0.01 -0.04 0.02 -0.02 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.01 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 -0.01 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 0.01 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.13 0.03 0.10 0.03 -0.01 -0.02 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 23 6 0.00 0.00 -0.00 -0.01 -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 0.11 -0.06 -0.04 -0.03 0.01 0.01 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 -0.01 -0.00 0.01 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 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 0.02 0.06 0.10 0.02 0.04 0.04 0.10 -0.04 0.06 33 1 -0.00 -0.00 0.01 -0.14 0.35 -0.10 0.03 -0.08 0.02 34 1 0.01 -0.01 -0.00 0.07 -0.26 -0.06 -0.01 0.03 0.00 35 1 -0.12 -0.31 -0.25 0.32 -0.21 0.16 0.52 -0.35 0.26 36 1 0.00 0.61 -0.22 -0.13 -0.01 0.25 -0.20 -0.05 0.41 37 1 0.55 0.25 0.14 0.20 0.03 -0.22 0.30 0.03 -0.40 38 1 0.03 0.01 -0.05 -0.16 -0.03 0.26 0.09 0.02 -0.15 39 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 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 -0.01 -0.00 0.00 0.01 0.00 0.00 42 1 -0.00 0.00 0.00 0.07 -0.18 0.11 -0.01 0.04 -0.02 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 44 1 0.00 0.00 -0.00 -0.27 0.08 0.18 0.06 -0.02 -0.04 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 46 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 47 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 112 113 114 A A A Frequencies -- 1511.7569 1542.8147 1554.7687 Red. masses -- 3.7472 3.7674 4.3524 Frc consts -- 5.0456 5.2834 6.1989 IR Inten -- 6.8580 112.7275 72.5351 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.12 0.03 6 7 -0.02 -0.00 -0.01 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 0.11 -0.06 -0.05 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.14 -0.15 0.03 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.01 0.00 11 6 -0.02 -0.00 -0.01 -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 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 0.21 0.03 0.04 -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 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.12 -0.05 0.13 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.17 0.00 0.00 0.00 18 6 -0.13 -0.06 0.27 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.14 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.04 0.10 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.23 0.26 -0.05 22 6 0.09 0.05 -0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.24 0.03 0.06 -0.00 0.00 -0.00 24 6 -0.03 -0.01 -0.01 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 -0.23 0.13 0.10 26 6 0.07 0.00 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.09 0.05 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.04 0.02 -0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 0.07 -0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.15 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 33 1 0.00 -0.01 -0.00 -0.01 0.04 0.01 -0.03 0.13 -0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.13 0.07 -0.03 35 1 0.07 -0.05 0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.04 0.04 0.06 0.01 -0.01 -0.01 0.00 0.00 -0.00 37 1 0.07 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.43 0.02 0.36 -0.01 -0.00 -0.01 40 1 -0.00 -0.00 -0.00 0.37 0.02 0.25 -0.00 0.00 -0.00 41 1 -0.00 -0.00 -0.00 0.47 0.10 -0.04 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.47 -0.35 -0.09 43 1 -0.30 -0.07 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.45 -0.14 -0.31 45 1 -0.25 -0.06 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.27 -0.12 0.39 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.24 -0.11 0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.36 -0.08 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1567.9164 1577.9271 1616.4054 Red. masses -- 4.2946 7.9806 7.3815 Frc consts -- 6.2204 11.7073 11.3630 IR Inten -- 3.1466 33.0665 0.2403 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -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 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 0.09 0.03 -0.05 -0.35 -0.09 0.16 -0.09 -0.03 0.06 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 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 10 6 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 11 6 0.02 0.00 0.00 -0.11 -0.03 -0.02 -0.02 -0.01 -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 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.10 -0.02 0.03 0.55 0.13 -0.15 0.13 0.03 -0.05 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -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 -0.18 -0.07 0.22 -0.08 -0.02 0.04 -0.01 0.02 -0.13 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -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 0.07 0.03 -0.16 0.00 0.00 -0.00 -0.00 -0.01 0.06 23 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 24 6 0.22 0.06 -0.09 0.07 0.04 -0.12 0.17 -0.03 0.36 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 -0.13 -0.01 -0.06 0.02 0.00 0.01 -0.18 0.00 -0.18 27 6 -0.01 -0.02 0.08 0.01 -0.02 0.10 -0.00 0.05 -0.25 28 6 -0.05 -0.04 0.15 -0.05 -0.01 0.00 -0.02 -0.05 0.26 29 6 -0.12 -0.02 -0.01 -0.16 -0.02 -0.06 0.16 0.00 0.15 30 6 0.12 0.04 -0.11 0.13 0.01 0.06 -0.13 0.03 -0.31 31 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.02 32 1 0.07 -0.00 0.04 -0.30 0.01 -0.17 -0.09 -0.00 -0.05 33 1 -0.00 0.01 -0.00 0.01 -0.02 -0.02 0.00 -0.01 -0.01 34 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 35 1 -0.02 0.01 -0.01 0.10 -0.05 0.05 0.02 -0.01 0.01 36 1 0.01 -0.02 -0.02 -0.08 0.12 0.14 -0.02 0.02 0.03 37 1 -0.02 -0.01 0.00 0.12 0.03 -0.02 0.02 0.00 -0.00 38 1 0.00 0.00 -0.01 -0.02 -0.00 0.05 -0.00 -0.00 0.01 39 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.22 -0.05 0.04 -0.10 -0.03 0.07 0.01 -0.00 0.06 44 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.48 0.09 -0.02 0.07 0.01 0.01 0.28 0.08 -0.15 46 1 0.21 0.08 -0.22 0.19 0.06 -0.14 -0.26 -0.07 0.10 47 1 0.27 0.11 -0.29 0.05 0.04 -0.14 0.30 0.10 -0.20 48 1 0.36 0.06 0.03 0.31 0.06 -0.02 -0.24 -0.07 0.12 118 119 120 A A A Frequencies -- 1654.5598 1674.5553 1686.4612 Red. masses -- 8.8321 6.0856 7.7465 Frc consts -- 14.2455 10.0544 12.9810 IR Inten -- 38.0797 67.0314 124.5771 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.03 -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 7 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 0.03 0.01 -0.01 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 -0.02 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.09 -0.37 0.00 0.00 -0.00 -0.23 -0.04 -0.03 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 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 16 6 -0.14 -0.07 0.23 -0.01 -0.00 0.00 0.37 0.07 -0.00 17 6 0.09 -0.03 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.15 18 6 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.07 0.05 -0.30 0.00 0.00 0.00 -0.32 -0.03 -0.16 20 6 0.13 0.07 -0.23 0.01 0.00 -0.00 -0.34 -0.07 0.03 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 -0.01 0.00 -0.00 0.00 23 6 -0.08 -0.11 0.46 -0.00 -0.00 0.00 0.24 0.04 0.02 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -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 0.31 0.07 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.08 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.08 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.04 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.04 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 -0.00 0.01 -0.02 0.02 -0.01 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.01 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.29 -0.05 -0.10 0.00 -0.00 0.01 -0.16 0.02 -0.29 40 1 0.32 0.06 0.01 -0.00 0.00 -0.00 0.19 -0.03 0.32 41 1 -0.23 -0.01 -0.16 -0.01 -0.00 0.00 0.31 0.09 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.37 -0.05 -0.11 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.08 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 0.10 0.08 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.34 0.04 0.12 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2321.4105 3066.9404 3078.0202 Red. masses -- 12.6658 1.0367 1.0838 Frc consts -- 40.2149 5.7454 6.0496 IR Inten -- 72.5319 28.2716 5.7433 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 7 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 -0.51 -0.14 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -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 0.05 0.04 -0.06 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 -0.01 -0.04 -0.04 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -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 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 6 -0.11 -0.03 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.71 0.20 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.60 -0.42 0.67 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 0.01 -0.01 35 1 -0.00 0.00 -0.00 -0.29 -0.20 0.32 0.05 0.03 -0.05 36 1 -0.00 0.00 0.00 0.58 0.08 0.26 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.22 0.54 -0.16 -0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -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 44 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3084.4980 3160.3329 3167.3340 Red. masses -- 1.0623 1.1027 1.1039 Frc consts -- 5.9546 6.4887 6.5250 IR Inten -- 29.3841 27.5866 1.4077 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 7 -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 6 -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 -0.06 -0.00 -0.04 0.00 0.00 0.00 0.06 0.04 -0.06 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 0.07 -0.04 0.04 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.82 0.23 0.05 -0.00 -0.00 -0.00 -0.48 -0.14 -0.04 34 1 -0.16 -0.21 0.44 -0.00 -0.00 0.00 -0.25 -0.35 0.74 35 1 0.00 0.00 -0.00 0.00 -0.02 0.02 0.01 0.01 -0.01 36 1 -0.00 0.00 0.00 -0.62 -0.10 -0.28 0.01 0.00 0.00 37 1 -0.00 0.00 -0.00 -0.25 0.64 -0.19 -0.00 0.00 -0.00 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -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 -0.01 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 127 128 129 A A A Frequencies -- 3186.6572 3187.5099 3201.5566 Red. masses -- 1.1022 1.0874 1.0892 Frc consts -- 6.5945 6.5092 6.5778 IR Inten -- 6.2189 9.4300 4.5711 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 7 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 6 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 0.06 0.06 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.02 -0.08 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.02 28 6 -0.00 -0.00 -0.00 0.03 0.00 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.08 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 -0.04 -0.03 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.53 -0.35 0.60 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.29 -0.03 -0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 0.13 -0.30 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -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 -0.02 -0.00 -0.02 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.04 -0.18 0.89 0.00 0.01 -0.04 46 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.32 -0.02 -0.22 47 1 0.00 0.00 0.00 -0.34 -0.02 -0.24 0.02 0.00 0.02 48 1 0.00 0.00 -0.00 -0.00 -0.01 0.05 -0.06 -0.18 0.89 130 131 132 A A A Frequencies -- 3210.3233 3214.9861 3221.8508 Red. masses -- 1.0954 1.0874 1.0945 Frc consts -- 6.6512 6.6222 6.6938 IR Inten -- 11.6113 0.1182 2.0049 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 7 -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 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.05 -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 0.01 -0.01 0.04 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.01 -0.04 -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 -0.07 -0.00 -0.04 28 6 -0.07 -0.00 -0.04 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 0.01 0.01 -0.03 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.22 0.59 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.17 0.07 -0.51 -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 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.02 -0.08 0.40 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.05 0.00 0.04 -0.00 -0.00 -0.00 0.75 0.04 0.52 47 1 0.74 0.04 0.52 -0.00 -0.00 -0.00 -0.05 -0.00 -0.03 48 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.08 0.38 133 134 135 A A A Frequencies -- 3229.0835 3241.3309 3248.6471 Red. masses -- 1.0954 1.0935 1.0967 Frc consts -- 6.7292 6.7690 6.8196 IR Inten -- 7.3312 0.1990 2.0755 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 7 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 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.03 0.01 -0.03 -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 0.06 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.07 -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 0.03 0.04 -0.07 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 0.01 -0.01 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 0.01 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.36 -0.14 0.37 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.00 -0.65 -0.26 0.71 -0.00 -0.00 0.00 41 1 0.26 -0.11 0.79 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.34 -0.43 0.81 43 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.13 0.13 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3258.4272 3268.3681 3656.2748 Red. masses -- 1.0973 1.0941 1.0668 Frc consts -- 6.8642 6.8860 8.4024 IR Inten -- 6.7511 2.4452 238.8946 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 0.01 -0.06 0.01 5 7 -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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.00 -0.07 -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 0.01 -0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.20 0.97 -0.10 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 0.00 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 -0.06 -0.08 0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.03 0.78 -0.00 -0.00 -0.00 44 1 -0.11 0.70 -0.67 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 48 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 7 and mass 14.00307 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 6 and mass 12.00000 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 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6200.03556******************** X 0.99934 0.03630 0.00338 Y -0.03418 0.90073 0.43302 Z 0.01268 -0.43285 0.90138 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01397 0.00295 0.00287 Rotational constants (GHZ): 0.29109 0.06149 0.05988 Zero-point vibrational energy 939658.1 (Joules/Mol) 224.58368 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.09 29.11 34.77 39.20 53.95 (Kelvin) 76.27 80.73 100.20 115.92 130.69 172.85 197.20 206.41 228.23 265.99 289.94 303.09 328.49 345.02 349.81 401.28 409.54 415.82 435.85 457.68 489.52 525.22 563.80 581.45 584.89 607.34 642.18 663.42 688.36 744.57 760.23 777.77 812.24 820.64 825.29 831.78 878.29 880.97 900.30 919.37 952.79 961.39 989.88 997.71 1020.27 1028.00 1037.67 1083.94 1094.40 1108.10 1113.86 1126.72 1187.57 1203.47 1205.17 1210.08 1241.64 1261.46 1273.80 1324.03 1328.21 1376.35 1379.14 1388.75 1414.64 1418.50 1423.18 1451.86 1487.47 1491.48 1495.47 1536.06 1537.64 1599.92 1621.59 1627.60 1638.84 1668.50 1678.98 1695.94 1724.48 1731.86 1767.54 1771.83 1787.15 1787.90 1817.61 1889.11 1892.96 1896.41 1909.01 1928.78 1940.83 1948.59 1993.88 2004.45 2010.32 2011.58 2021.98 2077.23 2097.02 2101.84 2119.03 2132.75 2138.95 2149.51 2175.08 2219.77 2236.97 2255.88 2270.29 2325.65 2380.54 2409.31 2426.44 3339.99 4412.64 4428.58 4437.90 4547.01 4557.09 4584.89 4586.12 4606.33 4618.94 4625.65 4635.52 4645.93 4663.55 4674.08 4688.15 4702.45 5260.56 Zero-point correction= 0.357897 (Hartree/Particle) Thermal correction to Energy= 0.384405 Thermal correction to Enthalpy= 0.385349 Thermal correction to Gibbs Free Energy= 0.297190 Sum of electronic and zero-point Energies= -1794.918680 Sum of electronic and thermal Energies= -1794.892172 Sum of electronic and thermal Enthalpies= -1794.891228 Sum of electronic and thermal Free Energies= -1794.979387 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.218 101.853 185.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.948 Vibrational 239.440 95.891 104.483 Vibration 1 0.593 1.987 8.052 Vibration 2 0.593 1.986 6.611 Vibration 3 0.593 1.985 6.259 Vibration 4 0.593 1.984 6.021 Vibration 5 0.594 1.982 5.387 Vibration 6 0.596 1.976 4.702 Vibration 7 0.596 1.975 4.590 Vibration 8 0.598 1.969 4.163 Vibration 9 0.600 1.962 3.877 Vibration 10 0.602 1.956 3.642 Vibration 11 0.609 1.932 3.098 Vibration 12 0.614 1.916 2.844 Vibration 13 0.616 1.910 2.757 Vibration 14 0.621 1.893 2.566 Vibration 15 0.631 1.860 2.279 Vibration 16 0.638 1.838 2.119 Vibration 17 0.643 1.825 2.038 Vibration 18 0.651 1.798 1.892 Vibration 19 0.657 1.780 1.804 Vibration 20 0.659 1.774 1.780 Vibration 21 0.679 1.713 1.540 Vibration 22 0.683 1.702 1.506 Vibration 23 0.686 1.694 1.480 Vibration 24 0.694 1.668 1.401 Vibration 25 0.705 1.639 1.320 Vibration 26 0.720 1.595 1.211 Vibration 27 0.738 1.544 1.101 Vibration 28 0.759 1.488 0.993 Vibration 29 0.769 1.461 0.948 Vibration 30 0.771 1.456 0.939 Vibration 31 0.784 1.422 0.885 Vibration 32 0.806 1.369 0.807 Vibration 33 0.819 1.336 0.763 Vibration 34 0.835 1.298 0.714 Vibration 35 0.873 1.211 0.616 Vibration 36 0.883 1.187 0.591 Vibration 37 0.896 1.160 0.564 Vibration 38 0.920 1.108 0.515 Vibration 39 0.926 1.095 0.504 Vibration 40 0.930 1.088 0.497 Vibration 41 0.935 1.079 0.489 Vibration 42 0.969 1.010 0.432 Vibration 43 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.200515-136 -136.697853 -314.758438 Total V=0 0.837792D+28 27.923136 64.295397 Vib (Bot) 0.210560-152 -152.676625 -351.550920 Vib (Bot) 1 0.211549D+02 1.325411 3.051871 Vib (Bot) 2 0.102376D+02 1.010200 2.326070 Vib (Bot) 3 0.857064D+01 0.933013 2.148342 Vib (Bot) 4 0.760077D+01 0.880858 2.028249 Vib (Bot) 5 0.551922D+01 0.741878 1.708237 Vib (Bot) 6 0.389839D+01 0.590885 1.360563 Vib (Bot) 7 0.368203D+01 0.566087 1.303464 Vib (Bot) 8 0.296144D+01 0.471503 1.085677 Vib (Bot) 9 0.255593D+01 0.407549 0.938416 Vib (Bot) 10 0.226321D+01 0.354726 0.816786 Vib (Bot) 11 0.170099D+01 0.230701 0.531210 Vib (Bot) 12 0.148467D+01 0.171630 0.395192 Vib (Bot) 13 0.141600D+01 0.151064 0.347839 Vib (Bot) 14 0.127502D+01 0.105516 0.242960 Vib (Bot) 15 0.108458D+01 0.035260 0.081190 Vib (Bot) 16 0.988876D+00 -0.004858 -0.011186 Vib (Bot) 17 0.942599D+00 -0.025673 -0.059114 Vib (Bot) 18 0.863296D+00 -0.063840 -0.146997 Vib (Bot) 19 0.817742D+00 -0.087384 -0.201208 Vib (Bot) 20 0.805315D+00 -0.094034 -0.216521 Vib (Bot) 21 0.689754D+00 -0.161306 -0.371420 Vib (Bot) 22 0.673779D+00 -0.171483 -0.394853 Vib (Bot) 23 0.662039D+00 -0.179116 -0.412431 Vib (Bot) 24 0.626745D+00 -0.202909 -0.467216 Vib (Bot) 25 0.591620D+00 -0.227957 -0.524890 Vib (Bot) 26 0.545677D+00 -0.263064 -0.605727 Vib (Bot) 27 0.500410D+00 -0.300674 -0.692328 Vib (Bot) 28 0.457539D+00 -0.339572 -0.781892 Vib (Bot) 29 0.439701D+00 -0.356842 -0.821660 Vib (Bot) 30 0.436346D+00 -0.360169 -0.829319 Vib (Bot) 31 0.415290D+00 -0.381649 -0.878779 Vib (Bot) 32 0.385349D+00 -0.414145 -0.953605 Vib (Bot) 33 0.368539D+00 -0.433517 -0.998209 Vib (Bot) 34 0.350037D+00 -0.455886 -1.049716 Vib (Bot) 35 0.312622D+00 -0.504981 -1.162761 Vib (Bot) 36 0.303128D+00 -0.518374 -1.193601 Vib (Bot) 37 0.292926D+00 -0.533241 -1.227834 Vib (Bot) 38 0.274094D+00 -0.562101 -1.294285 Vib (Bot) 39 0.269735D+00 -0.569063 -1.310316 Vib (Bot) 40 0.267353D+00 -0.572915 -1.319185 Vib (Bot) 41 0.264080D+00 -0.578265 -1.331504 Vib (Bot) 42 0.241980D+00 -0.616221 -1.418901 Vib (Bot) 43 0.240773D+00 -0.618391 -1.423899 Vib (V=0) 0.879760D+12 11.944364 27.502915 Vib (V=0) 1 0.216608D+02 1.335675 3.075504 Vib (V=0) 2 0.107498D+02 1.031402 2.374891 Vib (V=0) 3 0.908521D+01 0.958335 2.206648 Vib (V=0) 4 0.811720D+01 0.909406 2.093985 Vib (V=0) 5 0.604182D+01 0.781168 1.798706 Vib (V=0) 6 0.443032D+01 0.646435 1.488472 Vib (V=0) 7 0.421582D+01 0.624882 1.438844 Vib (V=0) 8 0.350336D+01 0.544484 1.253721 Vib (V=0) 9 0.310438D+01 0.491974 1.132813 Vib (V=0) 10 0.281779D+01 0.449908 1.035952 Vib (V=0) 11 0.227295D+01 0.356590 0.821080 Vib (V=0) 12 0.206660D+01 0.315257 0.725906 Vib (V=0) 13 0.200169D+01 0.301396 0.693991 Vib (V=0) 14 0.186955D+01 0.271737 0.625698 Vib (V=0) 15 0.169428D+01 0.228985 0.527258 Vib (V=0) 16 0.160810D+01 0.206312 0.475051 Vib (V=0) 17 0.156700D+01 0.195070 0.449164 Vib (V=0) 18 0.149764D+01 0.175407 0.403889 Vib (V=0) 19 0.145849D+01 0.163903 0.377401 Vib (V=0) 20 0.144791D+01 0.160741 0.370121 Vib (V=0) 21 0.135192D+01 0.130950 0.301523 Vib (V=0) 22 0.133903D+01 0.126792 0.291948 Vib (V=0) 23 0.132964D+01 0.123733 0.284905 Vib (V=0) 24 0.130175D+01 0.114529 0.263712 Vib (V=0) 25 0.127461D+01 0.105376 0.242637 Vib (V=0) 26 0.124011D+01 0.093460 0.215201 Vib (V=0) 27 0.120740D+01 0.081850 0.188467 Vib (V=0) 28 0.117775D+01 0.071052 0.163604 Vib (V=0) 29 0.116584D+01 0.066637 0.153438 Vib (V=0) 30 0.116362D+01 0.065813 0.151540 Vib (V=0) 31 0.114997D+01 0.060688 0.139739 Vib (V=0) 32 0.113126D+01 0.053564 0.123336 Vib (V=0) 33 0.112114D+01 0.049662 0.114350 Vib (V=0) 34 0.111035D+01 0.045460 0.104674 Vib (V=0) 35 0.108969D+01 0.037302 0.085892 Vib (V=0) 36 0.108471D+01 0.035314 0.081313 Vib (V=0) 37 0.107949D+01 0.033218 0.076486 Vib (V=0) 38 0.107020D+01 0.029465 0.067845 Vib (V=0) 39 0.106812D+01 0.028619 0.065897 Vib (V=0) 40 0.106699D+01 0.028160 0.064842 Vib (V=0) 41 0.106545D+01 0.027535 0.063401 Vib (V=0) 42 0.105548D+01 0.023449 0.053992 Vib (V=0) 43 0.105495D+01 0.023233 0.053495 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.265112D+08 7.423429 17.093077 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001174 -0.000004458 -0.000002103 2 9 -0.000000890 -0.000002844 -0.000003299 3 9 0.000000579 0.000002709 -0.000004586 4 8 0.000000592 0.000002108 0.000000379 5 7 -0.000000311 -0.000001354 0.000002602 6 7 -0.000000067 -0.000000461 -0.000000903 7 7 0.000000234 0.000000427 0.000004164 8 7 -0.000000251 -0.000001228 0.000004315 9 7 0.000000892 0.000002557 0.000005318 10 6 -0.000000003 0.000000275 -0.000000737 11 6 -0.000000205 -0.000000467 -0.000002745 12 6 -0.000000483 -0.000001716 0.000001014 13 6 0.000000118 0.000000821 -0.000001569 14 6 0.000000347 0.000001635 -0.000004271 15 6 -0.000000473 -0.000001546 -0.000001793 16 6 -0.000000409 -0.000000725 -0.000002751 17 6 0.000000969 0.000003158 -0.000001655 18 6 -0.000000498 -0.000001935 -0.000000056 19 6 0.000000132 -0.000000078 -0.000003805 20 6 0.000000808 0.000003777 -0.000002758 21 6 -0.000000423 -0.000002456 0.000002833 22 6 -0.000001164 -0.000004195 -0.000000715 23 6 0.000000412 0.000002048 -0.000003354 24 6 -0.000000462 -0.000000984 0.000000635 25 6 0.000000184 0.000000515 0.000005024 26 6 -0.000000797 -0.000002476 0.000001830 27 6 0.000000608 0.000001363 0.000001516 28 6 -0.000000082 -0.000001449 0.000002721 29 6 0.000000458 0.000002168 0.000002782 30 6 0.000000195 0.000000879 0.000002917 31 6 0.000000415 0.000001697 0.000004584 32 1 -0.000000501 -0.000001638 -0.000003896 33 1 -0.000000487 -0.000001948 0.000001949 34 1 -0.000000865 -0.000003338 0.000000036 35 1 0.000000698 0.000002905 -0.000003262 36 1 0.000000529 0.000002459 -0.000004997 37 1 0.000000167 0.000001179 -0.000005796 38 1 0.000000632 0.000002248 0.000001904 39 1 0.000001197 0.000004415 -0.000000991 40 1 -0.000000423 -0.000001377 -0.000004709 41 1 0.000001375 0.000005536 -0.000002662 42 1 -0.000000982 -0.000003853 0.000001845 43 1 -0.000001519 -0.000005656 -0.000000315 44 1 0.000000602 0.000001738 0.000006285 45 1 -0.000001060 -0.000004224 0.000001370 46 1 0.000000754 0.000002379 0.000001138 47 1 -0.000000512 -0.000002589 0.000003358 48 1 0.000001148 0.000004000 0.000003208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000002362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000315 RMS 0.000000060 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 --- 0.00160 0.00200 0.00214 0.00292 0.00543 Eigenvalues --- 0.00607 0.00833 0.00972 0.01321 0.01366 Eigenvalues --- 0.01548 0.01565 0.01625 0.01706 0.01719 Eigenvalues --- 0.01805 0.01838 0.02182 0.02202 0.02231 Eigenvalues --- 0.02303 0.02331 0.02350 0.02440 0.02463 Eigenvalues --- 0.02599 0.02634 0.02745 0.02842 0.03419 Eigenvalues --- 0.03661 0.03708 0.03776 0.04189 0.04239 Eigenvalues --- 0.04420 0.04493 0.04621 0.04777 0.05161 Eigenvalues --- 0.05380 0.05636 0.06317 0.06366 0.07073 Eigenvalues --- 0.07591 0.07675 0.07794 0.08269 0.09105 Eigenvalues --- 0.09735 0.10470 0.10823 0.11120 0.11380 Eigenvalues --- 0.11528 0.11676 0.11693 0.11835 0.12079 Eigenvalues --- 0.12546 0.13180 0.13692 0.14723 0.15414 Eigenvalues --- 0.16184 0.17246 0.17474 0.17558 0.17715 Eigenvalues --- 0.18361 0.18724 0.18973 0.19255 0.19396 Eigenvalues --- 0.19673 0.20319 0.20864 0.21490 0.21679 Eigenvalues --- 0.22536 0.23119 0.23149 0.23490 0.24650 Eigenvalues --- 0.26193 0.26712 0.27590 0.28686 0.29660 Eigenvalues --- 0.29941 0.30365 0.30456 0.32144 0.33070 Eigenvalues --- 0.33817 0.34375 0.34724 0.34781 0.34827 Eigenvalues --- 0.34929 0.35506 0.35667 0.36109 0.36168 Eigenvalues --- 0.36313 0.36348 0.36813 0.36991 0.37005 Eigenvalues --- 0.37030 0.37334 0.37484 0.37520 0.38558 Eigenvalues --- 0.39273 0.40132 0.41104 0.41770 0.42777 Eigenvalues --- 0.42929 0.44084 0.44779 0.45654 0.46985 Eigenvalues --- 0.47438 0.47507 0.47932 0.48779 0.49422 Eigenvalues --- 0.49847 0.50757 0.52579 0.52648 0.53644 Eigenvalues --- 0.58116 0.61151 1.20666 Angle between quadratic step and forces= 64.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000229 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 3.32492 -0.00000 0.00000 -0.00000 -0.00000 3.32492 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.56928 -0.00000 0.00000 -0.00000 -0.00000 2.56928 R4 2.53326 0.00000 0.00000 0.00000 0.00000 2.53326 R5 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R6 1.84063 0.00000 0.00000 0.00000 0.00000 1.84063 R7 2.57056 -0.00000 0.00000 -0.00000 -0.00000 2.57056 R8 2.73470 -0.00000 0.00000 -0.00000 -0.00000 2.73470 R9 2.54751 -0.00000 0.00000 -0.00000 -0.00000 2.54751 R10 2.45355 0.00000 0.00000 0.00000 0.00000 2.45355 R11 2.60098 -0.00000 0.00000 -0.00000 -0.00000 2.60098 R12 2.51066 0.00000 0.00000 0.00000 0.00000 2.51066 R13 2.49828 0.00000 0.00000 0.00000 0.00000 2.49828 R14 2.55922 -0.00000 0.00000 -0.00000 -0.00000 2.55922 R15 2.20861 0.00000 0.00000 0.00000 0.00000 2.20861 R16 2.94654 0.00000 0.00000 0.00000 0.00000 2.94654 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R19 2.88136 0.00000 0.00000 0.00000 0.00000 2.88136 R20 2.83493 0.00000 0.00000 0.00000 0.00000 2.83493 R21 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 R22 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R23 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R24 2.63475 -0.00000 0.00000 -0.00000 -0.00000 2.63475 R25 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R30 2.62763 0.00000 0.00000 0.00000 0.00000 2.62763 R31 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R32 2.60147 -0.00000 0.00000 -0.00000 -0.00000 2.60147 R33 2.76620 -0.00000 0.00000 -0.00000 -0.00000 2.76620 R34 2.62266 -0.00000 0.00000 -0.00000 -0.00000 2.62266 R35 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R36 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R37 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R38 2.04429 -0.00000 0.00000 -0.00000 -0.00000 2.04429 R39 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R40 2.65156 0.00000 0.00000 0.00000 0.00000 2.65156 R41 2.65163 -0.00000 0.00000 -0.00000 -0.00000 2.65163 R42 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 R43 2.61471 0.00000 0.00000 0.00000 0.00000 2.61471 R44 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R45 2.61675 -0.00000 0.00000 -0.00000 -0.00000 2.61675 R46 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R47 2.65311 0.00000 0.00000 0.00000 0.00000 2.65311 R48 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R49 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R50 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R51 2.69288 -0.00000 0.00000 -0.00000 -0.00000 2.69288 A1 1.55431 0.00000 0.00000 0.00000 0.00000 1.55431 A2 1.86632 0.00000 0.00000 0.00000 0.00000 1.86632 A3 2.08929 -0.00000 0.00000 -0.00000 -0.00000 2.08929 A4 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A5 2.27148 0.00000 0.00000 0.00000 0.00000 2.27148 A6 1.95441 -0.00000 0.00000 -0.00000 -0.00000 1.95441 A7 1.77779 0.00000 0.00000 0.00000 0.00000 1.77779 A8 1.78317 -0.00000 0.00000 -0.00000 -0.00000 1.78317 A9 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A10 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A11 1.93425 0.00000 0.00000 0.00000 0.00000 1.93425 A12 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A13 1.91137 -0.00000 0.00000 -0.00000 -0.00000 1.91137 A14 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A15 1.93470 -0.00000 0.00000 -0.00000 -0.00000 1.93470 A16 1.95305 0.00000 0.00000 -0.00000 -0.00000 1.95305 A17 1.85040 -0.00000 0.00000 -0.00000 -0.00000 1.85040 A18 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A19 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A20 1.88075 -0.00000 0.00000 0.00000 0.00000 1.88075 A21 1.93548 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 1.25409 D48 -3.03805 -0.00000 0.00000 -0.00000 -0.00000 -3.03805 D49 0.10078 -0.00000 0.00000 -0.00000 -0.00000 0.10078 D50 1.19251 -0.00000 0.00000 -0.00000 -0.00000 1.19251 D51 -1.95184 -0.00000 0.00000 -0.00000 -0.00000 -1.95184 D52 -0.92944 -0.00000 0.00000 -0.00000 -0.00000 -0.92944 D53 2.20940 0.00000 0.00000 -0.00000 -0.00000 2.20940 D54 1.12041 -0.00000 0.00000 0.00000 0.00000 1.12041 D55 -0.97608 0.00000 0.00000 0.00000 0.00000 -0.97608 D56 -3.07324 -0.00000 0.00000 0.00000 0.00000 -3.07324 D57 -1.05494 -0.00000 0.00000 0.00000 0.00000 -1.05494 D58 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D59 1.03459 -0.00000 0.00000 0.00000 0.00000 1.03459 D60 -3.12556 -0.00000 0.00000 0.00000 0.00000 -3.12556 D61 1.06113 0.00000 0.00000 0.00000 0.00000 1.06113 D62 -1.03603 -0.00000 0.00000 0.00000 0.00000 -1.03603 D63 1.80436 0.00000 0.00000 0.00000 0.00000 1.80436 D64 -1.31770 0.00000 0.00000 0.00000 0.00000 -1.31770 D65 -2.31398 -0.00000 0.00000 0.00000 0.00000 -2.31398 D66 0.84714 -0.00000 0.00000 0.00000 0.00000 0.84715 D67 -0.22324 0.00000 0.00000 0.00000 0.00000 -0.22324 D68 2.93788 0.00000 0.00000 0.00000 0.00000 2.93788 D69 0.00377 -0.00000 0.00000 0.00000 0.00000 0.00377 D70 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D71 -3.13519 -0.00000 0.00000 0.00000 0.00000 -3.13519 D72 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D73 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D74 0.01204 -0.00000 0.00000 -0.00000 -0.00000 0.01204 D75 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D76 -3.13214 -0.00000 0.00000 -0.00000 -0.00000 -3.13214 D77 3.13480 0.00000 0.00000 0.00000 0.00000 3.13480 D78 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D79 0.00472 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D80 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D81 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00730 0.00000 0.00000 -0.00000 -0.00000 -0.00730 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D87 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D89 -3.07595 0.00000 0.00000 0.00000 0.00000 -3.07595 D90 0.06741 0.00000 0.00000 0.00000 0.00000 0.06741 D91 0.06969 0.00000 0.00000 0.00000 0.00000 0.06969 D92 -3.07015 0.00000 0.00000 0.00000 0.00000 -3.07014 D93 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D96 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D97 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D100 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D101 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D102 0.00938 0.00000 0.00000 0.00000 0.00000 0.00939 D103 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D104 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D105 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D107 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D108 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D109 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00449 0.00000 0.00000 -0.00000 -0.00000 -0.00449 D113 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D114 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D115 3.13891 -0.00000 0.00000 0.00000 0.00000 3.13891 D116 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D117 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D119 3.13901 0.00000 0.00000 -0.00000 -0.00000 3.13901 D120 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D121 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D124 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.237435D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7595 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7131 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3596 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3405 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4085 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3603 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4471 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3481 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2984 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3764 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3286 -DE/DX = 0.0 ! ! R13 R(8,21) 1.322 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3543 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1687 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5592 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5296 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5002 -DE/DX = 0.0 ! ! R21 R(11,32) 1.097 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0943 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0913 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3943 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3964 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0923 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3847 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3905 -DE/DX = 0.0 ! ! R31 R(17,39) 1.085 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3766 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4638 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3879 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0827 -DE/DX = 0.0 ! ! R36 R(20,23) 1.387 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0818 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0808 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4031 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0808 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3836 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0864 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0849 -DE/DX = 0.0 ! ! R47 R(28,30) 1.404 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0851 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4029 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.425 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.0554 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.9321 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7073 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4457 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1461 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9796 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.8597 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.1678 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8279 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7919 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.8245 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0943 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5133 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7111 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.8501 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.9017 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.02 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.4866 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.6623 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.7592 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.8948 -DE/DX = 0.0 ! ! A22 A(5,12,33) 109.0042 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5625 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3398 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.102 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8814 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8761 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8635 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2602 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.925 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7597 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.5241 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.6844 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4839 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4021 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8416 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0796 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.0705 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0515 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1393 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.806 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2273 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.4749 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.2964 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5779 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9792 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4425 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2966 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0956 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6076 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5334 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.689 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.7776 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.8156 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3155 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8677 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.5437 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6789 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.7765 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5891 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5351 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.8758 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7825 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5818 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6356 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.6942 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.1366 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.1671 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9788 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.037 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9832 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8107 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.4884 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.7007 -DE/DX = 0.0 ! ! A75 A(26,28,30) 120.0057 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5001 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.494 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.1459 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4126 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.4414 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.4231 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1922 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3846 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.96 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9997 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4044 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.5941 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3801 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9454 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.0637 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -44.2436 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.7011 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.3612 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 1.0051 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.0819 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.1076 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.0124 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 110.2337 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.5769 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -12.672 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.4104 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 178.9715 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.5776 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.8043 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.305 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 178.647 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0013 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7939 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.3226 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.1733 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.115 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.2884 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4814 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.966 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1085 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.724 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.0526 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.0781 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.2456 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.9778 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.9726 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.1949 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9716 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.6269 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.9612 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.1323 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.6229 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.789 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.3821 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3867 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9748 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.8541 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.0676 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7743 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.326 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.8321 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.2528 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.5891 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.195 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9253 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.0835 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.4439 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.4359 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.2776 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.0817 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.7981 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.3602 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 103.3823 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -75.4984 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -132.5814 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 48.5379 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -12.7909 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 168.3284 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.2158 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.5444 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6329 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.3043 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.7432 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.6899 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1088 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4581 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6106 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2319 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2702 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.5723 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.1044 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.973 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6594 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4181 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.304 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.9449 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9187 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2778 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.2387 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.8621 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.9929 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.9063 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9446 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0348 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.2137 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8068 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8769 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1438 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0472 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9321 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8162 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5377 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0839 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5622 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8436 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0023 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0587 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9047 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0538 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9067 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.596 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.257 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0038 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9438 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8464 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.1013 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0026 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9517 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8518 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0973 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0274 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9764 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9756 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0754 -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 0.233276D+01 0.592927D+01 0.197779D+02 x -0.171675D+01 -0.436355D+01 -0.145552D+02 y -0.883345D+00 -0.224524D+01 -0.748931D+01 z 0.130928D+01 0.332785D+01 0.111005D+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 0.289937D+03 0.429642D+02 0.478041D+02 aniso 0.236772D+03 0.350859D+02 0.390384D+02 xx 0.428007D+03 0.634241D+02 0.705688D+02 yx 0.265078D+02 0.392806D+01 0.437055D+01 yy 0.175715D+03 0.260382D+02 0.289714D+02 zx -0.251645D+02 -0.372900D+01 -0.414907D+01 zy -0.318061D+02 -0.471318D+01 -0.524412D+01 zz 0.266089D+03 0.394303D+02 0.438721D+02 ---------------------------------------------------------------------- Dipole orientation: 16 5.02778882 -1.02375904 2.83349296 9 -1.62338069 0.80889178 7.48901915 9 -10.30021889 -0.35412710 8.83814185 8 -2.83255277 -0.06043653 -0.42753723 7 -2.22581504 4.74414502 2.46971681 7 2.59888201 -2.19032677 -1.21737036 7 -3.75096931 5.19395179 0.44997330 7 -4.75084334 7.80001503 3.71085388 7 8.13864326 -2.89927779 -14.47505404 6 -1.99284913 0.10591804 2.09271334 6 -0.20482792 -2.19113376 2.54947778 6 -0.52092842 2.60628848 2.43103206 6 -4.22120736 -0.02499947 3.92904262 6 -1.48432074 -4.65556475 1.78024800 6 2.26779810 -1.89217565 1.19539060 6 -3.95575208 0.32296907 6.52719162 6 -6.66625606 -0.50270368 3.05880782 6 5.06019373 -1.73703034 -1.92558277 6 -5.94918018 0.22936361 8.21984870 6 -8.73159706 -0.62339722 4.67875576 6 -2.87963931 6.28906401 4.38688854 6 6.64345305 -1.07207770 0.02859225 6 -8.33519672 -0.25070633 7.24270906 6 5.75440760 -1.98238896 -4.59199297 6 -5.21257575 7.04560661 1.30934153 6 8.25771294 -1.69032595 -5.41595204 6 3.87977305 -2.52006260 -6.38859473 6 8.87768489 -1.92195092 -7.94551413 6 4.48174881 -2.75636742 -8.92417828 6 6.98971882 -2.45895864 -9.73050926 6 7.62012510 -2.70102811 -12.33734358 1 0.18770183 -2.21471101 4.58484583 1 0.78345161 2.81389584 0.83985013 1 0.55873909 2.63950857 4.18775014 1 -1.85060059 -4.65353509 -0.24803176 1 -3.27865844 -4.89107367 2.77655522 1 -0.27530277 -6.26831803 2.22530639 1 -3.50807514 1.59152513 -0.87764590 1 -6.91296766 -0.79625451 1.04464596 1 -5.64996206 0.52484793 10.22226545 1 -10.62223937 -0.99606070 3.98551113 1 -1.93671385 6.24009573 6.20006661 1 8.63592726 -0.62760098 -0.03411193 1 -6.65701044 7.88336982 0.13308737 1 9.74541553 -1.28673157 -4.06002751 1 1.94536688 -2.74203923 -5.74696903 1 10.81897885 -1.69600427 -8.56620056 1 3.02179186 -3.17073658 -10.30358948 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.233276D+01 0.592927D+01 0.197779D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.233276D+01 0.592927D+01 0.197779D+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 0.289937D+03 0.429642D+02 0.478041D+02 aniso 0.236772D+03 0.350859D+02 0.390384D+02 xx 0.310260D+03 0.459758D+02 0.511549D+02 yx -0.968452D+01 -0.143510D+01 -0.159676D+01 yy 0.169644D+03 0.251386D+02 0.279705D+02 zx -0.705515D+02 -0.104547D+02 -0.116324D+02 zy 0.343064D+02 0.508368D+01 0.565636D+01 zz 0.389907D+03 0.577782D+02 0.642869D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\25-Jul-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Test G enChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7308626413,-1.534 680465,2.5944353131\F,-3.5539725195,-0.9586063145,1.7541575375\F,-6.96 82921497,-0.9682944089,-1.457296939\O,-0.8067403236,0.3241765698,-1.24 21982882\N,-2.1791699709,1.9952704353,0.8173479631\N,1.5791700442,-1.0 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